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 1mrd_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGAEL VKPGASVKLS cKASGYTFTS YWMQWVKQRP GQGLEWIGEI DATA SEQUENCE PSDSYTNYNQ KFKGKATLTV DXXXSTAYMQ LTSEDSAVYY cANLRGYFXD DATA SEQUENCE YWGQGTTLTV SSAKTTPPSV YPLAPGXXXX XTTGSSVTLG cLVKGYFPES DATA SEQUENCE VTVXTWXXXX NSGSLSSSXV HTFPALLQSX XGLYTMSSSV TVPSSXTWPX DATA SEQUENCE SQTVTXcSVA HPASSTTVDK KLXXEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.949 176.094 -0.241 0.000 1.182 2 V CA 0.000 62.149 62.300 -0.252 0.000 1.235 2 V CB 0.000 31.432 31.823 -0.652 0.000 1.184 3 Q N 3.611 123.381 119.800 -0.049 0.000 2.347 3 Q HA 0.900 5.239 4.340 -0.002 0.000 0.271 3 Q C -1.986 174.041 176.000 0.046 0.000 1.064 3 Q CA -0.773 55.021 55.803 -0.014 0.000 0.800 3 Q CB 2.321 31.055 28.738 -0.008 0.000 1.304 3 Q HN 0.830 nan 8.270 nan 0.000 0.438 4 L N 3.914 125.168 121.223 0.052 0.000 2.353 4 L HA 0.450 4.789 4.340 -0.002 0.000 0.270 4 L C -0.662 176.230 176.870 0.037 0.000 1.003 4 L CA -0.487 54.389 54.840 0.060 0.000 0.862 4 L CB 1.715 43.814 42.059 0.066 0.000 1.221 4 L HN 0.630 nan 8.230 nan 0.000 0.430 5 Q N 2.987 122.796 119.800 0.015 0.000 2.256 5 Q HA 0.473 4.812 4.340 -0.002 0.000 0.257 5 Q C -0.879 175.127 176.000 0.009 0.000 0.936 5 Q CA -0.412 55.399 55.803 0.013 0.000 0.903 5 Q CB 2.645 31.384 28.738 0.002 0.000 1.263 5 Q HN 0.553 nan 8.270 nan 0.000 0.440 6 Q N 0.225 120.042 119.800 0.028 0.000 2.572 6 Q HA 0.496 4.834 4.340 -0.002 0.000 0.284 6 Q C -0.821 175.203 176.000 0.040 0.000 1.091 6 Q CA -0.868 54.962 55.803 0.045 0.000 0.840 6 Q CB 1.828 30.609 28.738 0.071 0.000 1.433 6 Q HN 0.538 nan 8.270 nan 0.000 0.471 7 S N -0.125 115.608 115.700 0.055 0.000 2.565 7 S HA 0.204 4.673 4.470 -0.002 0.000 0.276 7 S C 0.989 175.609 174.600 0.032 0.000 1.326 7 S CA -0.264 57.959 58.200 0.040 0.000 1.045 7 S CB 1.137 64.367 63.200 0.050 0.000 0.918 7 S HN 0.851 nan 8.310 nan 0.000 0.505 8 G N 1.344 110.151 108.800 0.012 0.000 2.404 8 G HA2 0.336 4.294 3.960 -0.002 0.000 0.215 8 G HA3 0.336 4.294 3.960 -0.002 0.000 0.215 8 G C 0.292 175.190 174.900 -0.005 0.000 1.174 8 G CA 0.739 45.838 45.100 -0.001 0.000 0.780 8 G HN 1.060 nan 8.290 nan 0.000 0.537 9 A N -1.585 121.233 122.820 -0.004 0.000 2.602 9 A HA 0.754 5.073 4.320 -0.002 0.000 0.290 9 A C -1.503 176.086 177.584 0.009 0.000 1.114 9 A CA -0.615 51.420 52.037 -0.004 0.000 0.683 9 A CB 1.596 20.575 19.000 -0.035 0.000 1.281 9 A HN 0.054 nan 8.150 nan 0.000 0.416 10 E N 0.302 120.514 120.200 0.020 0.000 2.347 10 E HA 0.339 4.687 4.350 -0.002 0.000 0.285 10 E C -1.978 174.645 176.600 0.038 0.000 0.925 10 E CA -0.404 56.014 56.400 0.030 0.000 0.779 10 E CB 2.258 31.985 29.700 0.046 0.000 1.233 10 E HN 0.573 nan 8.360 nan 0.000 0.414 11 L N 3.088 124.336 121.223 0.043 0.000 2.341 11 L HA 0.642 4.980 4.340 -0.002 0.000 0.278 11 L C -0.790 176.126 176.870 0.078 0.000 1.005 11 L CA -0.880 54.003 54.840 0.072 0.000 0.818 11 L CB 1.445 43.558 42.059 0.089 0.000 1.259 11 L HN 0.429 nan 8.230 nan 0.000 0.418 12 V N 0.311 120.278 119.914 0.088 0.000 2.971 12 V HA 0.720 4.838 4.120 -0.002 0.000 0.309 12 V C -0.327 175.814 176.094 0.079 0.000 1.130 12 V CA -0.909 61.434 62.300 0.071 0.000 0.964 12 V CB 1.237 33.090 31.823 0.050 0.000 1.029 12 V HN 0.765 nan 8.190 nan 0.000 0.427 13 K N 2.336 122.773 120.400 0.062 0.000 2.185 13 K HA 0.811 5.129 4.320 -0.002 0.000 0.271 13 K C -2.681 173.947 176.600 0.046 0.000 1.013 13 K CA -1.701 54.619 56.287 0.055 0.000 0.943 13 K CB -0.093 32.431 32.500 0.040 0.000 0.998 13 K HN 0.795 nan 8.250 nan 0.000 0.468 14 P HA 0.131 nan 4.420 nan 0.000 0.269 14 P C 1.074 178.390 177.300 0.026 0.000 1.211 14 P CA 1.774 64.897 63.100 0.038 0.000 0.781 14 P CB 0.719 32.440 31.700 0.035 0.000 0.877 15 G N -0.114 108.699 108.800 0.022 0.000 2.245 15 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.264 15 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.264 15 G C 0.547 175.452 174.900 0.009 0.000 0.985 15 G CA 0.290 45.398 45.100 0.013 0.000 0.625 15 G HN 0.857 nan 8.290 nan 0.000 0.536 16 A N -0.546 122.282 122.820 0.013 0.000 2.257 16 A HA 1.000 5.319 4.320 -0.002 0.000 0.290 16 A C 0.641 178.225 177.584 -0.000 0.000 1.201 16 A CA 1.198 53.239 52.037 0.007 0.000 0.863 16 A CB 0.683 19.691 19.000 0.013 0.000 1.256 16 A HN 2.124 nan 8.150 nan 0.000 0.506 17 S N -1.816 113.879 115.700 -0.009 0.000 2.548 17 S HA 0.705 5.173 4.470 -0.002 0.000 0.286 17 S C -0.881 173.703 174.600 -0.027 0.000 1.098 17 S CA -0.374 57.812 58.200 -0.023 0.000 0.930 17 S CB 1.451 64.633 63.200 -0.030 0.000 1.070 17 S HN 1.937 nan 8.310 nan 0.000 0.480 18 V N 1.851 121.738 119.914 -0.046 0.000 2.925 18 V HA 0.728 4.847 4.120 -0.002 0.000 0.311 18 V C -1.498 174.556 176.094 -0.067 0.000 1.104 18 V CA -0.751 61.524 62.300 -0.043 0.000 0.954 18 V CB 2.013 33.818 31.823 -0.030 0.000 1.022 18 V HN 0.882 nan 8.190 nan 0.000 0.427 19 K N 5.409 125.789 120.400 -0.033 0.000 2.339 19 K HA 0.637 4.955 4.320 -0.002 0.000 0.264 19 K C -1.303 175.325 176.600 0.047 0.000 0.986 19 K CA -0.462 55.820 56.287 -0.009 0.000 0.866 19 K CB 1.373 33.883 32.500 0.017 0.000 1.103 19 K HN 0.598 nan 8.250 nan 0.000 0.441 20 L N 2.829 124.054 121.223 0.003 0.000 2.307 20 L HA 0.381 4.719 4.340 -0.002 0.000 0.284 20 L C 0.353 177.319 176.870 0.160 0.000 1.023 20 L CA -0.698 54.184 54.840 0.071 0.000 0.810 20 L CB 1.690 43.772 42.059 0.038 0.000 1.231 20 L HN 0.658 nan 8.230 nan 0.000 0.423 21 S N 0.974 116.760 115.700 0.144 0.000 2.690 21 S HA 0.568 5.037 4.470 -0.002 0.000 0.291 21 S C -0.516 174.135 174.600 0.085 0.000 1.138 21 S CA -0.753 57.418 58.200 -0.048 0.000 1.013 21 S CB 1.966 65.060 63.200 -0.177 0.000 1.053 21 S HN 0.718 nan 8.310 nan 0.000 0.539 22 c N 2.334 120.914 118.600 -0.033 0.000 3.078 22 c HA 0.529 5.098 4.570 -0.002 0.000 0.320 22 c C -0.494 173.541 174.090 -0.093 0.000 1.039 22 c CA -0.627 55.697 56.329 -0.009 0.000 1.386 22 c CB -0.566 41.947 42.510 0.005 0.000 1.836 22 c HN 1.076 nan 8.230 nan 0.000 0.514 23 K N 4.293 124.626 120.400 -0.112 0.000 2.273 23 K HA 0.624 4.943 4.320 -0.002 0.000 0.287 23 K C 0.311 176.836 176.600 -0.124 0.000 1.089 23 K CA 0.010 56.197 56.287 -0.167 0.000 0.909 23 K CB 0.718 33.136 32.500 -0.136 0.000 1.123 23 K HN 0.820 nan 8.250 nan 0.000 0.473 24 A N 3.157 125.860 122.820 -0.195 0.000 2.363 24 A HA 0.376 4.695 4.320 -0.002 0.000 0.270 24 A C -0.397 177.097 177.584 -0.151 0.000 1.121 24 A CA -0.305 51.695 52.037 -0.061 0.000 0.800 24 A CB 1.007 20.058 19.000 0.084 0.000 1.052 24 A HN 0.675 nan 8.150 nan 0.000 0.493 25 S N 0.455 116.146 115.700 -0.015 0.000 2.579 25 S HA 0.640 5.108 4.470 -0.002 0.000 0.272 25 S C 0.414 175.063 174.600 0.081 0.000 1.141 25 S CA 0.662 58.835 58.200 -0.045 0.000 0.843 25 S CB 1.223 64.400 63.200 -0.038 0.000 1.122 25 S HN 2.589 nan 8.310 nan 0.000 0.468 26 G N 1.238 110.065 108.800 0.045 0.000 2.141 26 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.242 26 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.242 26 G C -0.309 174.746 174.900 0.259 0.000 0.982 26 G CA 1.185 46.352 45.100 0.113 0.000 0.662 26 G HN 1.948 nan 8.290 nan 0.000 0.527 27 Y N -4.741 115.593 120.300 0.057 0.000 2.925 27 Y HA 0.692 5.240 4.550 -0.002 0.000 0.349 27 Y C -0.017 175.952 175.900 0.114 0.000 1.342 27 Y CA -0.655 57.505 58.100 0.101 0.000 1.093 27 Y CB 0.278 38.833 38.460 0.159 0.000 1.571 27 Y HN 0.870 nan 8.280 nan 0.000 0.438 28 T N 1.396 116.018 114.554 0.114 0.000 2.992 28 T HA 0.303 4.652 4.350 -0.002 0.000 0.299 28 T C 0.381 175.079 174.700 -0.004 0.000 1.027 28 T CA -0.454 61.653 62.100 0.011 0.000 1.001 28 T CB -0.680 68.225 68.868 0.060 0.000 1.005 28 T HN 0.650 nan 8.240 nan 0.000 0.599 29 F N 3.163 122.866 119.950 -0.411 0.000 2.063 29 F HA -0.190 4.335 4.527 -0.002 0.000 0.298 29 F C 2.561 178.322 175.800 -0.066 0.000 1.105 29 F CA 2.522 60.355 58.000 -0.278 0.000 1.215 29 F CB -0.545 38.309 39.000 -0.243 0.000 0.972 29 F HN 0.465 nan 8.300 nan 0.000 0.483 30 T N -0.622 113.906 114.554 -0.042 0.000 3.309 30 T HA -0.069 4.280 4.350 -0.002 0.000 0.265 30 T C 1.594 176.165 174.700 -0.215 0.000 1.194 30 T CA 1.150 63.152 62.100 -0.164 0.000 1.037 30 T CB -0.362 68.450 68.868 -0.093 0.000 0.917 30 T HN 0.347 nan 8.240 nan 0.000 0.558 31 S N -0.935 114.655 115.700 -0.184 0.000 3.036 31 S HA 0.297 4.766 4.470 -0.002 0.000 0.194 31 S C -0.095 174.277 174.600 -0.381 0.000 0.797 31 S CA -0.328 57.676 58.200 -0.327 0.000 0.822 31 S CB -0.154 62.776 63.200 -0.451 0.000 0.810 31 S HN 0.474 nan 8.310 nan 0.000 0.629 32 Y N 1.076 121.327 120.300 -0.081 0.000 2.411 32 Y HA 0.154 4.703 4.550 -0.003 0.000 0.333 32 Y C -0.161 175.737 175.900 -0.003 0.000 1.186 32 Y CA -0.814 57.267 58.100 -0.031 0.000 1.381 32 Y CB 0.074 38.451 38.460 -0.138 0.000 1.273 32 Y HN 0.303 nan 8.280 nan 0.000 0.546 33 W N 3.915 125.234 121.300 0.032 0.000 2.216 33 W HA 0.245 4.904 4.660 -0.002 0.000 0.326 33 W C 0.046 176.572 176.519 0.012 0.000 1.319 33 W CA -0.688 56.654 57.345 -0.006 0.000 1.213 33 W CB 0.333 29.808 29.460 0.025 0.000 1.171 33 W HN 0.300 nan 8.180 nan 0.000 0.557 34 M N 4.602 124.289 119.600 0.145 0.000 2.120 34 M HA 0.164 4.642 4.480 -0.002 0.000 0.354 34 M C -0.280 176.097 176.300 0.129 0.000 1.287 34 M CA 0.145 55.501 55.300 0.092 0.000 1.103 34 M CB 0.189 32.834 32.600 0.075 0.000 1.623 34 M HN 0.355 nan 8.290 nan 0.000 0.471 35 Q N 3.595 123.391 119.800 -0.007 0.000 2.204 35 Q HA 0.477 4.815 4.340 -0.002 0.000 0.254 35 Q C -1.475 174.364 176.000 -0.269 0.000 0.981 35 Q CA -0.152 55.663 55.803 0.019 0.000 0.897 35 Q CB 1.504 30.270 28.738 0.047 0.000 1.273 35 Q HN 0.841 nan 8.270 nan 0.000 0.464 36 W N 0.146 121.372 121.300 -0.123 0.000 2.957 36 W HA 0.544 5.203 4.660 -0.002 0.000 0.336 36 W C -1.014 175.429 176.519 -0.126 0.000 1.087 36 W CA -0.410 56.869 57.345 -0.110 0.000 1.235 36 W CB 1.573 30.938 29.460 -0.158 0.000 1.399 36 W HN 0.198 nan 8.180 nan 0.000 0.480 37 V N 2.607 122.660 119.914 0.231 0.000 2.914 37 V HA 0.594 4.712 4.120 -0.002 0.000 0.314 37 V C -0.608 175.687 176.094 0.336 0.000 1.084 37 V CA -1.550 60.910 62.300 0.266 0.000 0.963 37 V CB 2.059 34.097 31.823 0.358 0.000 1.025 37 V HN 0.400 nan 8.190 nan 0.000 0.432 38 K N 2.479 123.004 120.400 0.208 0.000 2.378 38 K HA 0.692 5.011 4.320 -0.002 0.000 0.252 38 K C -1.233 175.411 176.600 0.074 0.000 0.931 38 K CA -0.590 55.704 56.287 0.013 0.000 0.794 38 K CB 2.326 34.815 32.500 -0.018 0.000 1.181 38 K HN 0.798 nan 8.250 nan 0.000 0.425 39 Q N 1.846 121.630 119.800 -0.026 0.000 2.305 39 Q HA 0.473 4.811 4.340 -0.002 0.000 0.271 39 Q C -1.630 174.350 176.000 -0.033 0.000 1.046 39 Q CA -0.660 55.181 55.803 0.062 0.000 0.798 39 Q CB 1.851 30.718 28.738 0.215 0.000 1.286 39 Q HN 0.744 nan 8.270 nan 0.000 0.435 40 R N 3.399 123.905 120.500 0.010 0.000 2.460 40 R HA 0.454 4.793 4.340 -0.002 0.000 0.303 40 R C -2.188 174.124 176.300 0.021 0.000 0.968 40 R CA -1.284 54.818 56.100 0.003 0.000 0.889 40 R CB -0.213 30.105 30.300 0.031 0.000 1.123 40 R HN 0.617 nan 8.270 nan 0.000 0.455 41 P HA -0.292 nan 4.420 nan 0.000 0.229 41 P C 0.953 178.268 177.300 0.026 0.000 1.073 41 P CA 2.297 65.408 63.100 0.019 0.000 1.022 41 P CB -0.256 31.459 31.700 0.025 0.000 0.752 42 G N 1.443 110.263 108.800 0.032 0.000 2.690 42 G HA2 0.040 3.998 3.960 -0.002 0.000 0.294 42 G HA3 0.040 3.998 3.960 -0.002 0.000 0.294 42 G C -0.150 174.771 174.900 0.035 0.000 0.793 42 G CA -0.213 44.907 45.100 0.033 0.000 1.818 42 G HN 0.327 nan 8.290 nan 0.000 0.515 43 Q N 0.299 120.116 119.800 0.029 0.000 3.383 43 Q HA 0.160 4.498 4.340 -0.002 0.000 0.396 43 Q C 0.672 176.696 176.000 0.040 0.000 1.054 43 Q CA 1.416 57.237 55.803 0.031 0.000 1.234 43 Q CB 0.180 28.927 28.738 0.014 0.000 1.085 43 Q HN 0.718 nan 8.270 nan 0.000 0.473 44 G N 2.473 111.307 108.800 0.057 0.000 2.030 44 G HA2 0.382 4.341 3.960 -0.002 0.000 0.309 44 G HA3 0.382 4.341 3.960 -0.002 0.000 0.309 44 G C -1.541 173.422 174.900 0.104 0.000 1.668 44 G CA -0.967 44.176 45.100 0.073 0.000 0.926 44 G HN 0.319 nan 8.290 nan 0.000 0.652 45 L N 1.474 122.770 121.223 0.122 0.000 2.295 45 L HA 0.633 4.972 4.340 -0.002 0.000 0.285 45 L C 0.396 177.393 176.870 0.213 0.000 1.035 45 L CA -0.469 54.477 54.840 0.175 0.000 0.806 45 L CB 1.671 43.845 42.059 0.192 0.000 1.214 45 L HN 0.512 nan 8.230 nan 0.000 0.426 46 E N 1.385 121.732 120.200 0.246 0.000 2.183 46 E HA 0.228 4.576 4.350 -0.002 0.000 0.271 46 E C -1.541 175.242 176.600 0.305 0.000 0.919 46 E CA -0.765 55.820 56.400 0.309 0.000 0.781 46 E CB 1.884 31.821 29.700 0.395 0.000 1.140 46 E HN 0.464 nan 8.360 nan 0.000 0.402 47 W N 4.131 125.523 121.300 0.155 0.000 2.316 47 W HA 0.299 4.958 4.660 -0.001 0.000 0.321 47 W C -0.175 176.357 176.519 0.021 0.000 1.203 47 W CA -0.090 57.307 57.345 0.086 0.000 1.214 47 W CB 0.476 29.988 29.460 0.086 0.000 1.169 47 W HN 0.608 nan 8.180 nan 0.000 0.561 48 I N 3.322 123.411 120.570 -0.802 0.000 3.132 48 I HA 0.474 4.643 4.170 -0.002 0.000 0.255 48 I C 1.241 176.689 176.117 -1.115 0.000 1.118 48 I CA 0.541 61.307 61.300 -0.890 0.000 1.463 48 I CB -0.044 37.520 38.000 -0.728 0.000 1.356 48 I HN 0.545 nan 8.210 nan 0.000 0.463 49 G N 0.662 108.653 108.800 -1.349 0.000 2.342 49 G HA2 0.426 4.384 3.960 -0.002 0.000 0.297 49 G HA3 0.426 4.384 3.960 -0.002 0.000 0.297 49 G C -1.977 172.673 174.900 -0.416 0.000 1.313 49 G CA -0.512 43.901 45.100 -1.145 0.000 0.830 49 G HN 0.215 nan 8.290 nan 0.000 0.506 50 E N -1.195 118.945 120.200 -0.100 0.000 2.408 50 E HA 0.795 5.143 4.350 -0.002 0.000 0.275 50 E C -0.889 175.884 176.600 0.289 0.000 0.935 50 E CA -0.939 55.614 56.400 0.255 0.000 0.775 50 E CB 2.786 32.785 29.700 0.498 0.000 1.277 50 E HN 0.744 nan 8.360 nan 0.000 0.455 51 I N 0.008 120.766 120.570 0.314 0.000 4.133 51 I HA 0.432 4.601 4.170 -0.002 0.000 0.249 51 I C -2.421 173.537 176.117 -0.265 0.000 1.015 51 I CA -1.936 59.422 61.300 0.097 0.000 1.470 51 I CB 2.403 40.435 38.000 0.053 0.000 1.230 51 I HN 0.403 nan 8.210 nan 0.000 0.396 52 P HA 0.190 nan 4.420 nan 0.000 0.328 52 P C 0.483 177.591 177.300 -0.319 0.000 1.148 52 P CA 0.483 63.289 63.100 -0.490 0.000 1.138 52 P CB 0.706 31.869 31.700 -0.895 0.000 1.381 53 S N -1.552 113.912 115.700 -0.393 0.000 2.527 53 S HA 0.063 4.531 4.470 -0.002 0.000 0.222 53 S C 1.118 175.509 174.600 -0.347 0.000 0.985 53 S CA 0.882 58.897 58.200 -0.309 0.000 0.921 53 S CB -0.432 62.586 63.200 -0.304 0.000 0.772 53 S HN -0.042 nan 8.310 nan 0.000 0.529 54 D N -0.020 120.102 120.400 -0.462 0.000 2.932 54 D HA 0.237 4.876 4.640 -0.002 0.000 0.294 54 D C 0.542 176.684 176.300 -0.264 0.000 1.119 54 D CA 0.939 54.604 54.000 -0.559 0.000 0.980 54 D CB 0.581 40.593 40.800 -1.314 0.000 1.361 54 D HN 0.271 nan 8.370 nan 0.000 0.466 55 S N -0.920 114.650 115.700 -0.216 0.000 2.742 55 S HA -0.154 4.314 4.470 -0.002 0.000 0.267 55 S C -0.544 174.132 174.600 0.126 0.000 1.372 55 S CA -0.270 57.909 58.200 -0.035 0.000 1.072 55 S CB -1.603 61.614 63.200 0.030 0.000 1.330 55 S HN 0.177 nan 8.310 nan 0.000 0.701 56 Y N 2.056 122.299 120.300 -0.095 0.000 2.610 56 Y HA 0.516 5.065 4.550 -0.003 0.000 0.332 56 Y C 1.131 177.094 175.900 0.106 0.000 1.201 56 Y CA 0.269 58.388 58.100 0.030 0.000 1.465 56 Y CB 0.680 39.185 38.460 0.075 0.000 1.283 56 Y HN 0.246 nan 8.280 nan 0.000 0.563 57 T N 3.976 118.744 114.554 0.356 0.000 2.903 57 T HA 0.425 4.773 4.350 -0.002 0.000 0.299 57 T C -1.054 173.828 174.700 0.305 0.000 1.093 57 T CA -0.862 61.420 62.100 0.304 0.000 1.002 57 T CB 0.986 69.978 68.868 0.208 0.000 1.127 57 T HN 0.673 nan 8.240 nan 0.000 0.488 58 N N 2.293 121.109 118.700 0.193 0.000 2.430 58 N HA 0.386 5.125 4.740 -0.002 0.000 0.290 58 N C -1.831 173.684 175.510 0.009 0.000 1.063 58 N CA -0.268 52.909 53.050 0.212 0.000 0.883 58 N CB 1.618 40.265 38.487 0.266 0.000 1.465 58 N HN 0.471 nan 8.380 nan 0.000 0.493 59 Y N 0.669 121.028 120.300 0.098 0.000 2.487 59 Y HA 0.294 4.843 4.550 -0.003 0.000 0.337 59 Y C 0.665 176.615 175.900 0.083 0.000 1.076 59 Y CA -0.871 57.225 58.100 -0.006 0.000 1.115 59 Y CB 1.044 39.520 38.460 0.027 0.000 1.235 59 Y HN 0.483 nan 8.280 nan 0.000 0.468 60 N N 1.184 119.999 118.700 0.193 0.000 2.529 60 N HA 0.147 4.885 4.740 -0.002 0.000 0.278 60 N C 0.886 176.589 175.510 0.321 0.000 1.146 60 N CA 0.679 53.941 53.050 0.354 0.000 0.980 60 N CB 1.484 40.234 38.487 0.438 0.000 1.124 60 N HN 0.864 nan 8.380 nan 0.000 0.458 61 Q N 3.480 123.425 119.800 0.241 0.000 2.062 61 Q HA -0.241 4.098 4.340 -0.002 0.000 0.209 61 Q C 1.652 177.690 176.000 0.063 0.000 0.996 61 Q CA 2.581 58.466 55.803 0.136 0.000 0.859 61 Q CB -1.095 27.704 28.738 0.101 0.000 0.920 61 Q HN 0.883 nan 8.270 nan 0.000 0.415 62 K N -1.055 119.347 120.400 0.002 0.000 2.281 62 K HA -0.036 4.282 4.320 -0.002 0.000 0.203 62 K C 0.912 177.243 176.600 -0.449 0.000 1.046 62 K CA 1.296 57.423 56.287 -0.267 0.000 0.938 62 K CB -0.058 32.183 32.500 -0.432 0.000 0.737 62 K HN 0.582 nan 8.250 nan 0.000 0.458 63 F N -0.045 119.946 119.950 0.068 0.000 2.668 63 F HA 0.184 4.709 4.527 -0.003 0.000 0.301 63 F C 1.993 177.810 175.800 0.028 0.000 1.106 63 F CA -0.225 57.809 58.000 0.057 0.000 1.289 63 F CB -0.194 38.850 39.000 0.074 0.000 1.006 63 F HN -0.130 nan 8.300 nan 0.000 0.535 64 K N 0.920 121.377 120.400 0.095 0.000 2.032 64 K HA -0.142 4.176 4.320 -0.002 0.000 0.218 64 K C 2.093 178.592 176.600 -0.167 0.000 1.054 64 K CA 1.885 58.145 56.287 -0.046 0.000 0.941 64 K CB -1.568 30.910 32.500 -0.037 0.000 0.720 64 K HN 0.449 nan 8.250 nan 0.000 0.449 65 G N -1.054 107.693 108.800 -0.088 0.000 3.575 65 G HA2 0.175 4.133 3.960 -0.002 0.000 0.273 65 G HA3 0.175 4.133 3.960 -0.002 0.000 0.273 65 G C 1.330 176.202 174.900 -0.047 0.000 1.053 65 G CA 0.154 45.196 45.100 -0.097 0.000 0.803 65 G HN 0.295 nan 8.290 nan 0.000 0.528 66 K N 0.550 120.958 120.400 0.012 0.000 2.121 66 K HA 0.346 4.665 4.320 -0.002 0.000 0.203 66 K C 1.216 177.838 176.600 0.037 0.000 1.041 66 K CA 0.464 56.785 56.287 0.058 0.000 0.969 66 K CB 0.242 32.846 32.500 0.173 0.000 0.799 66 K HN 0.241 nan 8.250 nan 0.000 0.456 67 A N 0.560 123.436 122.820 0.092 0.000 2.295 67 A HA 0.471 4.790 4.320 -0.002 0.000 0.318 67 A C -0.476 177.196 177.584 0.147 0.000 1.134 67 A CA -0.162 51.910 52.037 0.058 0.000 0.827 67 A CB 1.227 20.253 19.000 0.043 0.000 1.136 67 A HN 0.126 nan 8.150 nan 0.000 0.493 68 T N 2.435 117.047 114.554 0.095 0.000 3.348 68 T HA 0.448 4.797 4.350 -0.002 0.000 0.328 68 T C -1.029 173.719 174.700 0.079 0.000 0.913 68 T CA -0.583 61.611 62.100 0.156 0.000 1.043 68 T CB -0.376 68.501 68.868 0.015 0.000 1.021 68 T HN 0.419 nan 8.240 nan 0.000 0.461 69 L N 4.285 125.588 121.223 0.134 0.000 2.395 69 L HA 0.727 5.065 4.340 -0.002 0.000 0.269 69 L C 0.892 177.820 176.870 0.097 0.000 1.133 69 L CA 0.013 54.861 54.840 0.014 0.000 0.812 69 L CB 0.753 42.773 42.059 -0.065 0.000 1.125 69 L HN 0.779 nan 8.230 nan 0.000 0.452 70 T N 0.747 115.382 114.554 0.135 0.000 2.792 70 T HA 0.772 5.121 4.350 -0.002 0.000 0.303 70 T C -0.312 174.548 174.700 0.266 0.000 1.310 70 T CA -0.584 61.612 62.100 0.160 0.000 1.007 70 T CB 2.304 71.239 68.868 0.112 0.000 1.335 70 T HN 0.473 nan 8.240 nan 0.000 0.504 71 V N -1.673 118.394 119.914 0.254 0.000 3.084 71 V HA 1.054 5.173 4.120 -0.002 0.000 0.311 71 V C -1.487 174.793 176.094 0.309 0.000 1.311 71 V CA -0.798 61.713 62.300 0.352 0.000 1.062 71 V CB 1.805 33.825 31.823 0.327 0.000 1.113 71 V HN 1.077 nan 8.190 nan 0.000 0.468 77 T N -0.327 113.835 114.554 -0.653 0.000 2.926 77 T HA 0.965 5.313 4.350 -0.002 0.000 0.289 77 T C -0.442 174.158 174.700 -0.168 0.000 1.054 77 T CA -0.850 60.961 62.100 -0.482 0.000 1.015 77 T CB 2.097 70.739 68.868 -0.377 0.000 1.167 77 T HN 0.936 nan 8.240 nan 0.000 0.526 78 A N 0.900 123.691 122.820 -0.048 0.000 2.414 78 A HA 0.764 5.082 4.320 -0.002 0.000 0.306 78 A C -1.828 175.787 177.584 0.051 0.000 1.054 78 A CA -0.888 51.311 52.037 0.271 0.000 0.724 78 A CB 0.997 20.308 19.000 0.519 0.000 1.267 78 A HN 0.800 nan 8.150 nan 0.000 0.418 79 Y N 0.383 120.844 120.300 0.269 0.000 2.485 79 Y HA 0.715 5.264 4.550 -0.001 0.000 0.345 79 Y C 0.053 175.836 175.900 -0.196 0.000 0.998 79 Y CA -0.656 57.500 58.100 0.093 0.000 1.059 79 Y CB 2.482 40.952 38.460 0.017 0.000 1.234 79 Y HN 0.744 nan 8.280 nan 0.000 0.461 80 M N 3.457 122.810 119.600 -0.412 0.000 2.204 80 M HA 0.403 4.881 4.480 -0.002 0.000 0.293 80 M C -1.730 174.300 176.300 -0.449 0.000 0.994 80 M CA -0.347 54.470 55.300 -0.805 0.000 0.925 80 M CB 1.769 33.233 32.600 -1.894 0.000 1.577 80 M HN 0.771 nan 8.290 nan 0.000 0.439 81 Q N 4.613 124.245 119.800 -0.281 0.000 2.297 81 Q HA 0.849 5.187 4.340 -0.002 0.000 0.268 81 Q C -2.050 173.836 176.000 -0.191 0.000 1.045 81 Q CA -0.759 54.931 55.803 -0.188 0.000 0.861 81 Q CB 2.091 30.763 28.738 -0.110 0.000 1.344 81 Q HN 0.919 nan 8.270 nan 0.000 0.452 82 L N 1.078 122.314 121.223 0.022 0.000 2.643 82 L HA 0.346 4.685 4.340 -0.002 0.000 0.257 82 L C -0.670 176.229 176.870 0.049 0.000 0.922 82 L CA -0.574 54.291 54.840 0.042 0.000 0.909 82 L CB 2.195 44.279 42.059 0.043 0.000 1.424 82 L HN 0.700 nan 8.230 nan 0.000 0.422 83 T N -1.128 113.464 114.554 0.064 0.000 2.888 83 T HA 0.398 4.746 4.350 -0.002 0.000 0.288 83 T C 0.932 175.680 174.700 0.080 0.000 1.063 83 T CA 0.039 62.176 62.100 0.061 0.000 1.010 83 T CB 1.888 70.787 68.868 0.051 0.000 1.214 83 T HN 0.548 nan 8.240 nan 0.000 0.533 84 S N 0.626 116.369 115.700 0.073 0.000 2.399 84 S HA -0.099 4.370 4.470 -0.002 0.000 0.231 84 S C 1.696 176.352 174.600 0.094 0.000 1.022 84 S CA 1.580 59.830 58.200 0.084 0.000 0.983 84 S CB -0.432 62.810 63.200 0.070 0.000 0.803 84 S HN 0.842 nan 8.310 nan 0.000 0.480 85 E N 1.905 122.158 120.200 0.088 0.000 2.265 85 E HA -0.146 4.203 4.350 -0.002 0.000 0.196 85 E C 0.633 177.317 176.600 0.140 0.000 0.996 85 E CA 1.098 57.557 56.400 0.098 0.000 0.832 85 E CB -0.305 29.444 29.700 0.081 0.000 0.756 85 E HN 0.321 nan 8.360 nan 0.000 0.491 86 D N -0.425 120.068 120.400 0.156 0.000 2.349 86 D HA 0.055 4.693 4.640 -0.002 0.000 0.224 86 D C -0.313 176.140 176.300 0.255 0.000 1.029 86 D CA 0.272 54.412 54.000 0.233 0.000 0.879 86 D CB 0.150 41.064 40.800 0.191 0.000 0.906 86 D HN -0.060 nan 8.370 nan 0.000 0.528 87 S N 0.733 116.535 115.700 0.169 0.000 2.414 87 S HA 0.585 5.054 4.470 -0.002 0.000 0.290 87 S C 0.075 174.723 174.600 0.080 0.000 1.160 87 S CA -0.372 57.912 58.200 0.141 0.000 1.069 87 S CB 0.556 63.827 63.200 0.119 0.000 1.012 87 S HN 0.289 nan 8.310 nan 0.000 0.510 88 A N 3.394 126.230 122.820 0.028 0.000 2.493 88 A HA 0.745 5.063 4.320 -0.002 0.000 0.300 88 A C -1.273 176.136 177.584 -0.291 0.000 1.152 88 A CA -0.703 51.227 52.037 -0.178 0.000 0.643 88 A CB 0.744 19.537 19.000 -0.345 0.000 1.316 88 A HN 0.459 nan 8.150 nan 0.000 0.469 89 V N 0.591 120.271 119.914 -0.389 0.000 2.427 89 V HA 0.481 4.600 4.120 -0.002 0.000 0.286 89 V C -1.356 174.372 176.094 -0.611 0.000 1.034 89 V CA -0.144 61.918 62.300 -0.396 0.000 0.893 89 V CB 0.657 32.253 31.823 -0.378 0.000 0.982 89 V HN 0.632 nan 8.190 nan 0.000 0.452 90 Y N 4.115 124.319 120.300 -0.159 0.000 2.328 90 Y HA 0.618 5.167 4.550 -0.002 0.000 0.337 90 Y C -0.299 175.587 175.900 -0.023 0.000 0.966 90 Y CA -0.640 57.469 58.100 0.015 0.000 1.136 90 Y CB 1.251 39.817 38.460 0.177 0.000 1.170 90 Y HN 0.540 nan 8.280 nan 0.000 0.470 91 Y N 1.705 122.176 120.300 0.286 0.000 2.453 91 Y HA 0.597 5.146 4.550 -0.002 0.000 0.326 91 Y C 0.284 176.032 175.900 -0.254 0.000 1.186 91 Y CA -1.292 56.876 58.100 0.112 0.000 1.200 91 Y CB 1.283 39.908 38.460 0.274 0.000 1.247 91 Y HN 0.657 nan 8.280 nan 0.000 0.482 92 c N 0.515 118.884 118.600 -0.385 0.000 2.507 92 c HA 1.032 5.601 4.570 -0.002 0.000 0.319 92 c C -0.330 173.461 174.090 -0.499 0.000 1.208 92 c CA -0.811 54.913 56.329 -1.008 0.000 1.619 92 c CB 0.277 41.952 42.510 -1.392 0.000 2.230 92 c HN 1.060 nan 8.230 nan 0.000 0.492 93 A N 2.928 125.420 122.820 -0.546 0.000 2.606 93 A HA 0.787 5.106 4.320 -0.002 0.000 0.293 93 A C -1.290 176.074 177.584 -0.366 0.000 1.082 93 A CA -0.600 51.099 52.037 -0.565 0.000 0.685 93 A CB 1.047 19.295 19.000 -1.254 0.000 1.284 93 A HN 0.931 nan 8.150 nan 0.000 0.408 94 N N 0.523 119.049 118.700 -0.291 0.000 2.476 94 N HA 0.546 5.284 4.740 -0.002 0.000 0.257 94 N C -1.435 173.965 175.510 -0.184 0.000 0.970 94 N CA -0.264 52.734 53.050 -0.085 0.000 0.938 94 N CB 1.138 39.669 38.487 0.073 0.000 1.144 94 N HN 0.482 nan 8.380 nan 0.000 0.500 95 L N 3.036 124.182 121.223 -0.129 0.000 2.387 95 L HA 0.442 4.780 4.340 -0.002 0.000 0.259 95 L C 0.114 176.960 176.870 -0.040 0.000 1.050 95 L CA -0.368 54.384 54.840 -0.147 0.000 0.922 95 L CB 0.456 42.395 42.059 -0.199 0.000 1.280 95 L HN 0.344 nan 8.230 nan 0.000 0.449 96 R N 2.077 122.581 120.500 0.008 0.000 2.651 96 R HA 0.412 4.751 4.340 -0.002 0.000 0.282 96 R C 0.564 176.855 176.300 -0.015 0.000 1.565 96 R CA 0.375 56.502 56.100 0.045 0.000 1.661 96 R CB 0.888 31.306 30.300 0.196 0.000 1.189 96 R HN 0.771 nan 8.270 nan 0.000 0.621 97 G N 2.659 111.450 108.800 -0.015 0.000 2.602 97 G HA2 -0.481 3.478 3.960 -0.002 0.000 0.310 97 G HA3 -0.481 3.478 3.960 -0.002 0.000 0.310 97 G C 0.660 175.570 174.900 0.016 0.000 1.183 97 G CA 0.878 45.996 45.100 0.030 0.000 0.979 97 G HN 0.671 nan 8.290 nan 0.000 0.545 98 Y N 0.339 120.659 120.300 0.033 0.000 2.571 98 Y HA 0.610 5.159 4.550 -0.002 0.000 0.294 98 Y C 1.314 177.203 175.900 -0.019 0.000 1.141 98 Y CA 0.469 58.571 58.100 0.003 0.000 1.308 98 Y CB -0.406 38.076 38.460 0.036 0.000 1.002 98 Y HN 0.519 nan 8.280 nan 0.000 0.551 102 Y N 1.413 121.480 120.300 -0.388 0.000 2.421 102 Y HA 0.559 5.108 4.550 -0.002 0.000 0.339 102 Y C -0.646 175.161 175.900 -0.156 0.000 0.996 102 Y CA -0.700 57.254 58.100 -0.243 0.000 1.046 102 Y CB 1.444 39.641 38.460 -0.439 0.000 1.226 102 Y HN 0.189 nan 8.280 nan 0.000 0.445 103 W N 1.160 122.416 121.300 -0.072 0.000 2.689 103 W HA 0.730 5.389 4.660 -0.003 0.000 0.340 103 W C 0.385 176.901 176.519 -0.007 0.000 1.060 103 W CA -1.170 56.126 57.345 -0.081 0.000 1.218 103 W CB 1.570 30.920 29.460 -0.183 0.000 1.410 103 W HN 0.697 nan 8.180 nan 0.000 0.528 104 G N 0.307 109.255 108.800 0.247 0.000 2.580 104 G HA2 0.196 4.154 3.960 -0.002 0.000 0.278 104 G HA3 0.196 4.154 3.960 -0.002 0.000 0.278 104 G C 0.257 175.324 174.900 0.279 0.000 1.212 104 G CA -0.475 44.734 45.100 0.182 0.000 0.939 104 G HN 0.616 nan 8.290 nan 0.000 0.513 105 Q N -0.432 119.476 119.800 0.180 0.000 2.291 105 Q HA 0.196 4.535 4.340 -0.002 0.000 0.205 105 Q C 1.251 177.350 176.000 0.166 0.000 0.970 105 Q CA 0.772 56.675 55.803 0.166 0.000 0.876 105 Q CB -0.060 28.727 28.738 0.082 0.000 0.935 105 Q HN 1.044 nan 8.270 nan 0.000 0.455 106 G N 0.325 109.188 108.800 0.105 0.000 2.785 106 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.686 106 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.686 106 G C -0.687 174.163 174.900 -0.085 0.000 1.155 106 G CA -0.599 44.390 45.100 -0.185 0.000 0.760 106 G HN 0.022 nan 8.290 nan 0.000 0.624 107 T N 2.196 116.728 114.554 -0.035 0.000 2.786 107 T HA 0.633 4.981 4.350 -0.002 0.000 0.283 107 T C 0.437 175.156 174.700 0.032 0.000 0.992 107 T CA -0.128 61.997 62.100 0.043 0.000 0.954 107 T CB 1.456 70.407 68.868 0.139 0.000 0.934 107 T HN 0.771 nan 8.240 nan 0.000 0.440 108 T N 4.975 119.530 114.554 0.001 0.000 2.729 108 T HA 0.305 4.654 4.350 -0.002 0.000 0.296 108 T C -0.213 174.521 174.700 0.057 0.000 0.928 108 T CA -0.557 61.542 62.100 -0.002 0.000 1.045 108 T CB 0.276 69.122 68.868 -0.036 0.000 0.902 108 T HN 0.272 nan 8.240 nan 0.000 0.500 109 L N 4.784 126.080 121.223 0.121 0.000 2.276 109 L HA 0.400 4.738 4.340 -0.002 0.000 0.286 109 L C -0.339 176.605 176.870 0.123 0.000 1.024 109 L CA -0.278 54.654 54.840 0.153 0.000 0.826 109 L CB 0.945 43.173 42.059 0.282 0.000 1.211 109 L HN 0.620 nan 8.230 nan 0.000 0.422 110 T N 4.498 119.107 114.554 0.091 0.000 2.756 110 T HA 0.355 4.703 4.350 -0.002 0.000 0.290 110 T C 0.018 174.797 174.700 0.132 0.000 0.985 110 T CA -0.312 61.849 62.100 0.102 0.000 0.955 110 T CB 1.644 70.544 68.868 0.053 0.000 0.930 110 T HN 0.317 nan 8.240 nan 0.000 0.451 111 V N 3.768 123.767 119.914 0.142 0.000 2.334 111 V HA 0.650 4.768 4.120 -0.002 0.000 0.267 111 V C 0.187 176.371 176.094 0.150 0.000 1.040 111 V CA -0.105 62.273 62.300 0.130 0.000 0.866 111 V CB 0.874 32.764 31.823 0.111 0.000 1.019 111 V HN 0.927 nan 8.190 nan 0.000 0.468 112 S N 2.465 118.264 115.700 0.165 0.000 2.543 112 S HA 0.359 4.827 4.470 -0.002 0.000 0.274 112 S C 0.837 175.505 174.600 0.112 0.000 1.149 112 S CA 0.087 58.385 58.200 0.163 0.000 0.866 112 S CB 2.158 65.553 63.200 0.325 0.000 1.111 112 S HN 0.787 nan 8.310 nan 0.000 0.457 113 S N 2.162 117.885 115.700 0.038 0.000 2.446 113 S HA 0.309 4.778 4.470 -0.002 0.000 0.225 113 S C 1.073 175.653 174.600 -0.033 0.000 1.016 113 S CA 0.405 58.609 58.200 0.007 0.000 0.943 113 S CB -0.577 62.615 63.200 -0.014 0.000 0.786 113 S HN 1.220 nan 8.310 nan 0.000 0.508 114 A N 2.258 124.993 122.820 -0.142 0.000 2.587 114 A HA 0.448 4.766 4.320 -0.002 0.000 0.233 114 A C 0.543 178.042 177.584 -0.140 0.000 1.049 114 A CA 0.406 52.247 52.037 -0.327 0.000 0.754 114 A CB -0.453 17.987 19.000 -0.934 0.000 0.977 114 A HN 0.786 nan 8.150 nan 0.000 0.509 115 K N 1.837 122.182 120.400 -0.092 0.000 2.144 115 K HA 0.559 4.878 4.320 -0.002 0.000 0.270 115 K C 0.356 177.068 176.600 0.187 0.000 1.005 115 K CA 0.032 56.355 56.287 0.059 0.000 0.932 115 K CB 0.178 32.697 32.500 0.032 0.000 1.021 115 K HN 0.854 nan 8.250 nan 0.000 0.462 116 T N 2.578 117.287 114.554 0.258 0.000 2.934 116 T HA 0.261 4.609 4.350 -0.002 0.000 0.306 116 T C -0.063 174.797 174.700 0.266 0.000 1.042 116 T CA 0.575 62.872 62.100 0.329 0.000 1.145 116 T CB 0.044 69.044 68.868 0.222 0.000 0.982 116 T HN 0.623 nan 8.240 nan 0.000 0.544 117 T N 6.394 121.150 114.554 0.335 0.000 2.921 117 T HA 0.461 4.809 4.350 -0.002 0.000 0.297 117 T C -2.671 172.166 174.700 0.228 0.000 1.013 117 T CA -1.235 61.000 62.100 0.225 0.000 0.990 117 T CB 1.965 70.938 68.868 0.174 0.000 1.023 117 T HN 0.231 nan 8.240 nan 0.000 0.447 118 P HA 0.345 nan 4.420 nan 0.000 0.277 118 P C -2.530 174.770 177.300 0.000 0.000 1.240 118 P CA -1.614 61.538 63.100 0.086 0.000 0.798 118 P CB -0.015 31.734 31.700 0.082 0.000 0.979 119 P HA 0.162 nan 4.420 nan 0.000 0.281 119 P C -0.888 176.349 177.300 -0.105 0.000 1.249 119 P CA -0.240 62.823 63.100 -0.061 0.000 0.810 119 P CB 0.814 32.377 31.700 -0.229 0.000 1.008 120 S N 0.817 116.439 115.700 -0.130 0.000 2.429 120 S HA 0.351 4.820 4.470 -0.002 0.000 0.302 120 S C 0.033 174.309 174.600 -0.539 0.000 1.115 120 S CA -0.569 57.427 58.200 -0.340 0.000 1.095 120 S CB 0.521 63.530 63.200 -0.319 0.000 0.987 120 S HN 0.190 nan 8.310 nan 0.000 0.474 121 V N 4.801 124.395 119.914 -0.533 0.000 2.427 121 V HA 0.476 4.595 4.120 -0.002 0.000 0.286 121 V C -1.186 174.620 176.094 -0.481 0.000 1.034 121 V CA -0.605 61.455 62.300 -0.401 0.000 0.893 121 V CB 0.511 32.198 31.823 -0.227 0.000 0.982 121 V HN 0.763 nan 8.190 nan 0.000 0.452 122 Y N 5.408 125.718 120.300 0.017 0.000 2.462 122 Y HA 0.579 5.127 4.550 -0.002 0.000 0.346 122 Y C -2.324 173.598 175.900 0.037 0.000 0.976 122 Y CA -2.973 55.144 58.100 0.028 0.000 1.044 122 Y CB 2.297 40.778 38.460 0.034 0.000 1.230 122 Y HN 0.417 nan 8.280 nan 0.000 0.455 123 P HA 0.322 nan 4.420 nan 0.000 0.284 123 P C -1.054 176.333 177.300 0.145 0.000 1.253 123 P CA -0.286 62.907 63.100 0.155 0.000 0.800 123 P CB 1.638 33.423 31.700 0.143 0.000 0.961 124 L N 2.366 123.666 121.223 0.130 0.000 2.337 124 L HA 0.588 4.926 4.340 -0.002 0.000 0.269 124 L C 0.401 177.290 176.870 0.032 0.000 1.018 124 L CA -0.697 54.195 54.840 0.086 0.000 0.876 124 L CB 1.222 43.333 42.059 0.088 0.000 1.236 124 L HN 0.358 nan 8.230 nan 0.000 0.436 125 A N 4.854 127.699 122.820 0.041 0.000 2.324 125 A HA 0.879 5.197 4.320 -0.002 0.000 0.330 125 A C -2.181 175.424 177.584 0.034 0.000 1.165 125 A CA -1.269 50.772 52.037 0.006 0.000 0.813 125 A CB 0.555 19.660 19.000 0.174 0.000 1.197 125 A HN 0.468 nan 8.150 nan 0.000 0.484 126 P HA 0.367 nan 4.420 nan 0.000 0.269 126 P C 0.208 177.563 177.300 0.091 0.000 1.215 126 P CA 0.169 63.294 63.100 0.042 0.000 0.780 126 P CB 1.025 32.745 31.700 0.035 0.000 0.898 134 T N -1.148 113.442 114.554 0.060 0.000 0.541 134 T HA 0.559 4.908 4.350 -0.002 0.000 0.774 134 T C 1.595 176.318 174.700 0.038 0.000 0.992 134 T CA 2.057 64.182 62.100 0.042 0.000 4.077 134 T CB -2.010 66.876 68.868 0.031 0.000 2.303 134 T HN 3.229 nan 8.240 nan 0.000 0.398 135 G N 0.037 108.854 108.800 0.029 0.000 2.707 135 G HA2 0.395 4.354 3.960 -0.002 0.000 0.686 135 G HA3 0.395 4.354 3.960 -0.002 0.000 0.686 135 G C 0.944 175.859 174.900 0.025 0.000 1.315 135 G CA 0.646 45.760 45.100 0.023 0.000 0.832 135 G HN 2.419 nan 8.290 nan 0.000 0.573 136 S N -1.293 114.418 115.700 0.018 0.000 2.558 136 S HA 0.498 4.966 4.470 -0.002 0.000 0.217 136 S C 0.974 175.585 174.600 0.018 0.000 0.975 136 S CA 1.232 59.443 58.200 0.018 0.000 0.912 136 S CB -0.048 63.159 63.200 0.011 0.000 0.776 136 S HN 2.276 nan 8.310 nan 0.000 0.526 137 S N -0.229 115.480 115.700 0.015 0.000 2.537 137 S HA 0.686 5.154 4.470 -0.002 0.000 0.270 137 S C -1.239 173.362 174.600 0.002 0.000 1.142 137 S CA -0.769 57.435 58.200 0.007 0.000 0.870 137 S CB 1.707 64.901 63.200 -0.010 0.000 1.112 137 S HN 0.324 nan 8.310 nan 0.000 0.466 138 V N 1.809 121.717 119.914 -0.010 0.000 2.555 138 V HA 0.717 4.835 4.120 -0.002 0.000 0.302 138 V C -0.543 175.477 176.094 -0.124 0.000 1.038 138 V CA -0.084 62.194 62.300 -0.037 0.000 0.887 138 V CB 1.965 33.796 31.823 0.014 0.000 0.991 138 V HN 1.111 nan 8.190 nan 0.000 0.434 139 T N 8.277 122.757 114.554 -0.123 0.000 2.799 139 T HA 0.633 4.982 4.350 -0.002 0.000 0.286 139 T C -0.318 174.249 174.700 -0.221 0.000 0.973 139 T CA -0.022 61.984 62.100 -0.155 0.000 1.035 139 T CB 0.686 69.514 68.868 -0.066 0.000 0.932 139 T HN 0.528 nan 8.240 nan 0.000 0.469 140 L N 1.712 122.748 121.223 -0.312 0.000 2.279 140 L HA 0.965 5.303 4.340 -0.002 0.000 0.262 140 L C 0.589 177.367 176.870 -0.154 0.000 1.019 140 L CA -0.972 53.683 54.840 -0.309 0.000 0.823 140 L CB 2.238 43.996 42.059 -0.502 0.000 1.358 140 L HN 0.806 nan 8.230 nan 0.000 0.432 141 G N -0.864 107.985 108.800 0.082 0.000 2.600 141 G HA2 0.579 4.537 3.960 -0.002 0.000 0.293 141 G HA3 0.579 4.537 3.960 -0.002 0.000 0.293 141 G C -2.250 172.888 174.900 0.396 0.000 1.408 141 G CA -0.349 44.949 45.100 0.330 0.000 0.782 141 G HN 0.600 nan 8.290 nan 0.000 0.482 142 c N -0.595 118.219 118.600 0.357 0.000 2.698 142 c HA 0.743 5.311 4.570 -0.002 0.000 0.309 142 c C -0.750 173.434 174.090 0.156 0.000 1.186 142 c CA -0.572 55.860 56.329 0.171 0.000 1.474 142 c CB 1.138 43.632 42.510 -0.026 0.000 2.020 142 c HN 0.790 nan 8.230 nan 0.000 0.474 143 L N 3.829 125.138 121.223 0.144 0.000 2.305 143 L HA 0.719 5.057 4.340 -0.002 0.000 0.284 143 L C -0.675 176.262 176.870 0.112 0.000 1.013 143 L CA 0.070 55.007 54.840 0.163 0.000 0.819 143 L CB 1.339 43.529 42.059 0.219 0.000 1.227 143 L HN 0.519 nan 8.230 nan 0.000 0.417 144 V N 5.352 125.331 119.914 0.108 0.000 2.333 144 V HA 0.471 4.590 4.120 -0.002 0.000 0.274 144 V C 0.024 176.245 176.094 0.212 0.000 1.028 144 V CA -0.628 61.714 62.300 0.070 0.000 0.851 144 V CB 0.971 32.793 31.823 -0.002 0.000 1.000 144 V HN 0.711 nan 8.190 nan 0.000 0.456 145 K N 3.078 123.577 120.400 0.166 0.000 2.324 145 K HA 0.631 4.950 4.320 -0.002 0.000 0.253 145 K C 0.570 177.275 176.600 0.175 0.000 0.932 145 K CA -0.035 56.371 56.287 0.198 0.000 0.799 145 K CB 1.719 34.364 32.500 0.242 0.000 1.154 145 K HN 0.969 nan 8.250 nan 0.000 0.425 146 G N 3.591 112.452 108.800 0.102 0.000 2.351 146 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.297 146 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.297 146 G C -0.828 174.112 174.900 0.067 0.000 1.054 146 G CA 0.995 46.115 45.100 0.035 0.000 1.123 146 G HN 0.595 nan 8.290 nan 0.000 0.512 147 Y N -1.864 118.464 120.300 0.048 0.000 2.598 147 Y HA 0.894 5.443 4.550 -0.003 0.000 0.340 147 Y C -0.538 175.510 175.900 0.246 0.000 1.038 147 Y CA -3.154 54.945 58.100 -0.001 0.000 1.100 147 Y CB 1.569 39.832 38.460 -0.329 0.000 1.281 147 Y HN 0.510 nan 8.280 nan 0.000 0.488 148 F N 2.571 122.685 119.950 0.273 0.000 2.669 148 F HA 0.554 5.079 4.527 -0.003 0.000 0.315 148 F C -3.021 173.058 175.800 0.465 0.000 1.109 148 F CA -2.047 56.154 58.000 0.334 0.000 1.028 148 F CB 2.191 41.258 39.000 0.110 0.000 1.287 148 F HN 0.430 nan 8.300 nan 0.000 0.452 149 P HA 0.098 nan 4.420 nan 0.000 0.277 149 P C 0.261 177.602 177.300 0.069 0.000 1.271 149 P CA 0.099 62.831 63.100 -0.612 0.000 0.795 149 P CB 0.970 32.377 31.700 -0.489 0.000 1.101 150 E N 0.717 120.858 120.200 -0.099 0.000 2.068 150 E HA -0.148 4.200 4.350 -0.002 0.000 0.207 150 E C 0.217 176.875 176.600 0.096 0.000 1.032 150 E CA 1.448 57.726 56.400 -0.202 0.000 0.839 150 E CB -0.996 28.382 29.700 -0.537 0.000 0.758 150 E HN 0.351 nan 8.360 nan 0.000 0.457 151 S N 0.405 116.109 115.700 0.007 0.000 2.946 151 S HA 0.049 4.518 4.470 -0.002 0.000 0.349 151 S C -0.048 174.575 174.600 0.038 0.000 1.189 151 S CA -0.055 58.143 58.200 -0.003 0.000 1.285 151 S CB 0.238 63.405 63.200 -0.054 0.000 1.010 151 S HN 0.118 nan 8.310 nan 0.000 0.538 152 V N 3.815 123.702 119.914 -0.045 0.000 2.789 152 V HA 0.518 4.636 4.120 -0.002 0.000 0.311 152 V C -0.142 175.881 176.094 -0.118 0.000 1.073 152 V CA -0.538 61.673 62.300 -0.148 0.000 0.921 152 V CB 2.816 34.320 31.823 -0.532 0.000 1.009 152 V HN 0.749 nan 8.190 nan 0.000 0.426 153 T N 4.364 118.850 114.554 -0.113 0.000 2.812 153 T HA 0.676 5.025 4.350 -0.002 0.000 0.282 153 T C -0.422 174.205 174.700 -0.121 0.000 0.990 153 T CA -0.283 61.762 62.100 -0.093 0.000 0.960 153 T CB 1.552 70.376 68.868 -0.072 0.000 0.948 153 T HN 0.403 nan 8.240 nan 0.000 0.438 163 S N -0.161 115.557 115.700 0.030 0.000 3.521 163 S HA -0.157 4.311 4.470 -0.002 0.000 0.328 163 S C 1.310 175.920 174.600 0.017 0.000 1.165 163 S CA 1.750 59.953 58.200 0.005 0.000 0.941 163 S CB -1.349 61.853 63.200 0.004 0.000 0.951 163 S HN 1.181 nan 8.310 nan 0.000 0.539 164 G N -0.555 108.271 108.800 0.044 0.000 2.176 164 G HA2 -0.339 3.619 3.960 -0.002 0.000 0.253 164 G HA3 -0.339 3.619 3.960 -0.002 0.000 0.253 164 G C 0.805 175.735 174.900 0.051 0.000 0.979 164 G CA 0.895 46.025 45.100 0.050 0.000 0.641 164 G HN 1.573 nan 8.290 nan 0.000 0.530 165 S N -1.321 114.412 115.700 0.055 0.000 2.470 165 S HA 0.428 4.897 4.470 -0.002 0.000 0.225 165 S C 0.842 175.468 174.600 0.044 0.000 1.006 165 S CA 0.619 58.844 58.200 0.041 0.000 0.934 165 S CB 0.394 63.616 63.200 0.036 0.000 0.778 165 S HN 0.606 nan 8.310 nan 0.000 0.517 166 L N 3.389 124.656 121.223 0.074 0.000 2.270 166 L HA 0.497 4.836 4.340 -0.002 0.000 0.286 166 L C 0.711 177.606 176.870 0.042 0.000 1.059 166 L CA -0.084 54.786 54.840 0.049 0.000 0.839 166 L CB 0.966 43.073 42.059 0.081 0.000 1.221 166 L HN 0.365 nan 8.230 nan 0.000 0.431 167 S N -1.084 114.613 115.700 -0.005 0.000 2.787 167 S HA 0.013 4.482 4.470 -0.002 0.000 0.255 167 S C 1.430 175.987 174.600 -0.072 0.000 1.051 167 S CA 0.234 58.422 58.200 -0.020 0.000 1.124 167 S CB 0.073 63.272 63.200 -0.003 0.000 1.104 167 S HN 0.517 nan 8.310 nan 0.000 0.623 168 S N 2.169 117.818 115.700 -0.086 0.000 2.406 168 S HA 0.114 4.582 4.470 -0.002 0.000 0.228 168 S C 1.081 175.586 174.600 -0.159 0.000 1.020 168 S CA 0.556 58.694 58.200 -0.102 0.000 0.965 168 S CB -0.527 62.627 63.200 -0.076 0.000 0.798 168 S HN 0.800 nan 8.310 nan 0.000 0.488 172 H N 0.826 119.788 119.070 -0.180 0.000 2.658 172 H HA 0.690 5.244 4.556 -0.003 0.000 0.337 172 H C -0.603 174.452 175.328 -0.455 0.000 1.009 172 H CA -0.406 55.421 56.048 -0.369 0.000 1.231 172 H CB 2.065 31.547 29.762 -0.467 0.000 1.508 172 H HN 0.615 nan 8.280 nan 0.000 0.517 173 T N 4.376 118.741 114.554 -0.314 0.000 2.770 173 T HA 0.307 4.656 4.350 -0.002 0.000 0.283 173 T C -0.579 173.921 174.700 -0.333 0.000 0.988 173 T CA -0.653 61.327 62.100 -0.200 0.000 0.957 173 T CB 0.202 69.049 68.868 -0.035 0.000 0.930 173 T HN 0.232 nan 8.240 nan 0.000 0.443 174 F N 3.557 123.565 119.950 0.097 0.000 2.404 174 F HA 0.430 4.956 4.527 -0.003 0.000 0.339 174 F C -1.886 173.953 175.800 0.064 0.000 1.105 174 F CA -2.731 55.312 58.000 0.071 0.000 1.087 174 F CB 0.248 39.287 39.000 0.066 0.000 1.143 174 F HN 0.316 nan 8.300 nan 0.000 0.491 175 P HA 0.074 nan 4.420 nan 0.000 0.265 175 P C -0.659 176.725 177.300 0.140 0.000 1.187 175 P CA -0.113 63.061 63.100 0.124 0.000 0.766 175 P CB 0.459 32.219 31.700 0.101 0.000 0.820 176 A N 2.863 125.741 122.820 0.096 0.000 2.425 176 A HA 0.414 4.733 4.320 -0.002 0.000 0.242 176 A C -0.457 177.216 177.584 0.149 0.000 1.077 176 A CA 0.401 52.507 52.037 0.116 0.000 0.781 176 A CB -0.362 18.627 19.000 -0.018 0.000 1.020 176 A HN 0.474 nan 8.150 nan 0.000 0.494 177 L N 1.032 122.382 121.223 0.212 0.000 2.393 177 L HA 0.434 4.773 4.340 -0.002 0.000 0.260 177 L C -0.815 176.184 176.870 0.215 0.000 1.002 177 L CA -0.606 54.352 54.840 0.197 0.000 0.818 177 L CB 1.874 44.003 42.059 0.116 0.000 1.369 177 L HN 0.547 nan 8.230 nan 0.000 0.412 178 L N 2.576 123.875 121.223 0.126 0.000 2.313 178 L HA 0.405 4.744 4.340 -0.002 0.000 0.282 178 L C -0.141 176.708 176.870 -0.034 0.000 1.092 178 L CA 0.407 55.221 54.840 -0.045 0.000 0.831 178 L CB 0.628 42.642 42.059 -0.075 0.000 1.159 178 L HN 0.695 nan 8.230 nan 0.000 0.442 179 Q N 3.503 123.266 119.800 -0.063 0.000 2.320 179 Q HA 0.604 4.942 4.340 -0.002 0.000 0.268 179 Q C 0.015 175.977 176.000 -0.063 0.000 1.023 179 Q CA 0.361 56.141 55.803 -0.037 0.000 0.744 179 Q CB 1.129 29.862 28.738 -0.008 0.000 1.246 179 Q HN 0.967 nan 8.270 nan 0.000 0.462 184 L N 0.426 121.516 121.223 -0.221 0.000 2.303 184 L HA 0.677 5.016 4.340 -0.002 0.000 0.266 184 L C -0.131 176.531 176.870 -0.346 0.000 1.011 184 L CA -1.880 52.817 54.840 -0.238 0.000 0.818 184 L CB 0.156 42.143 42.059 -0.120 0.000 1.326 184 L HN 0.016 nan 8.230 nan 0.000 0.435 185 Y N -0.327 119.765 120.300 -0.346 0.000 2.316 185 Y HA 0.571 5.119 4.550 -0.003 0.000 0.324 185 Y C 0.485 176.081 175.900 -0.507 0.000 1.267 185 Y CA -0.253 57.539 58.100 -0.512 0.000 1.311 185 Y CB 1.270 39.243 38.460 -0.810 0.000 1.267 185 Y HN 0.455 nan 8.280 nan 0.000 0.516 186 T N 3.797 118.371 114.554 0.032 0.000 3.032 186 T HA 0.613 4.962 4.350 -0.002 0.000 0.312 186 T C -0.864 173.967 174.700 0.218 0.000 1.078 186 T CA -0.870 61.318 62.100 0.146 0.000 1.028 186 T CB 0.959 69.888 68.868 0.101 0.000 1.091 186 T HN 0.612 nan 8.240 nan 0.000 0.457 187 M N 0.238 120.004 119.600 0.278 0.000 2.622 187 M HA 0.937 5.416 4.480 -0.002 0.000 0.276 187 M C -0.942 175.491 176.300 0.221 0.000 1.265 187 M CA -0.800 54.645 55.300 0.241 0.000 0.850 187 M CB 1.648 34.394 32.600 0.244 0.000 1.720 187 M HN 0.657 nan 8.290 nan 0.000 0.465 188 S N 0.475 116.331 115.700 0.261 0.000 2.627 188 S HA 0.904 5.372 4.470 -0.002 0.000 0.283 188 S C -0.932 173.922 174.600 0.424 0.000 1.127 188 S CA -0.635 57.731 58.200 0.278 0.000 0.863 188 S CB 1.918 65.234 63.200 0.194 0.000 1.121 188 S HN 0.922 nan 8.310 nan 0.000 0.479 189 S N 0.194 116.139 115.700 0.408 0.000 2.546 189 S HA 0.840 5.309 4.470 -0.002 0.000 0.274 189 S C -0.755 174.153 174.600 0.512 0.000 1.121 189 S CA 0.053 58.522 58.200 0.449 0.000 0.887 189 S CB 1.106 64.544 63.200 0.397 0.000 1.094 189 S HN 1.704 nan 8.310 nan 0.000 0.474 190 S N 2.119 118.041 115.700 0.370 0.000 2.568 190 S HA 0.871 5.339 4.470 -0.002 0.000 0.293 190 S C -1.184 173.259 174.600 -0.262 0.000 1.089 190 S CA -0.716 57.568 58.200 0.140 0.000 0.945 190 S CB 1.621 64.975 63.200 0.258 0.000 1.077 190 S HN 1.020 nan 8.310 nan 0.000 0.485 191 V N 1.689 121.245 119.914 -0.597 0.000 2.733 191 V HA 0.675 4.794 4.120 -0.002 0.000 0.306 191 V C -1.091 174.709 176.094 -0.490 0.000 1.084 191 V CA -0.158 61.673 62.300 -0.782 0.000 0.905 191 V CB 2.263 33.161 31.823 -1.542 0.000 1.010 191 V HN 1.137 nan 8.190 nan 0.000 0.424 192 T N 6.389 120.743 114.554 -0.333 0.000 2.756 192 T HA 0.640 4.988 4.350 -0.002 0.000 0.290 192 T C -0.344 174.246 174.700 -0.183 0.000 0.985 192 T CA -0.258 61.714 62.100 -0.213 0.000 0.955 192 T CB 1.169 69.966 68.868 -0.119 0.000 0.930 192 T HN 0.997 nan 8.240 nan 0.000 0.451 193 V N 1.804 121.626 119.914 -0.153 0.000 3.113 193 V HA 0.806 4.925 4.120 -0.002 0.000 0.316 193 V C -3.047 173.031 176.094 -0.027 0.000 1.125 193 V CA -3.472 58.776 62.300 -0.086 0.000 1.026 193 V CB 1.560 33.340 31.823 -0.072 0.000 1.080 193 V HN 0.427 nan 8.190 nan 0.000 0.444 194 P HA 0.261 nan 4.420 nan 0.000 0.271 194 P C 0.825 178.163 177.300 0.063 0.000 1.216 194 P CA 0.309 63.424 63.100 0.024 0.000 0.771 194 P CB 1.105 32.819 31.700 0.023 0.000 0.864 195 S N 1.317 117.055 115.700 0.062 0.000 2.374 195 S HA -0.126 4.343 4.470 -0.002 0.000 0.227 195 S C 1.085 175.745 174.600 0.100 0.000 1.037 195 S CA 1.614 59.871 58.200 0.095 0.000 1.024 195 S CB -0.539 62.702 63.200 0.069 0.000 0.861 195 S HN 0.744 nan 8.310 nan 0.000 0.456 199 W N 3.670 124.971 121.300 0.002 0.000 2.839 199 W HA 0.732 5.390 4.660 -0.003 0.000 0.334 199 W C -2.867 173.657 176.519 0.010 0.000 1.064 199 W CA -1.717 55.633 57.345 0.008 0.000 1.236 199 W CB 2.123 31.586 29.460 0.005 0.000 1.405 199 W HN -0.037 nan 8.180 nan 0.000 0.478 203 Q N 1.466 121.268 119.800 0.003 0.000 2.309 203 Q HA 0.739 5.077 4.340 -0.002 0.000 0.264 203 Q C -0.521 175.570 176.000 0.152 0.000 1.008 203 Q CA 0.130 55.974 55.803 0.068 0.000 0.853 203 Q CB 1.767 30.560 28.738 0.091 0.000 1.314 203 Q HN 0.602 nan 8.270 nan 0.000 0.448 204 T N 0.197 114.842 114.554 0.152 0.000 2.909 204 T HA 0.569 4.918 4.350 -0.002 0.000 0.286 204 T C -0.145 174.714 174.700 0.266 0.000 1.002 204 T CA -0.653 61.595 62.100 0.246 0.000 1.074 204 T CB 0.635 69.606 68.868 0.172 0.000 0.984 204 T HN 0.407 nan 8.240 nan 0.000 0.495 205 V N 1.069 121.187 119.914 0.340 0.000 2.667 205 V HA 0.973 5.091 4.120 -0.002 0.000 0.308 205 V C -0.175 176.099 176.094 0.301 0.000 1.048 205 V CA -0.377 62.097 62.300 0.291 0.000 0.928 205 V CB 1.533 33.489 31.823 0.222 0.000 1.004 205 V HN 0.967 nan 8.190 nan 0.000 0.444 209 S N 1.721 117.165 115.700 -0.427 0.000 2.454 209 S HA 0.785 5.253 4.470 -0.002 0.000 0.306 209 S C -0.340 174.107 174.600 -0.254 0.000 1.100 209 S CA -0.568 57.479 58.200 -0.255 0.000 1.087 209 S CB 1.620 64.718 63.200 -0.169 0.000 1.019 209 S HN 0.917 nan 8.310 nan 0.000 0.480 210 V N 2.528 122.319 119.914 -0.205 0.000 2.448 210 V HA 0.759 4.878 4.120 -0.002 0.000 0.295 210 V C -0.100 175.911 176.094 -0.137 0.000 1.025 210 V CA -0.676 61.509 62.300 -0.190 0.000 0.859 210 V CB 1.392 33.089 31.823 -0.209 0.000 0.988 210 V HN 0.975 nan 8.190 nan 0.000 0.431 211 A N 3.468 126.218 122.820 -0.117 0.000 2.304 211 A HA 0.601 4.919 4.320 -0.002 0.000 0.314 211 A C -0.525 177.039 177.584 -0.033 0.000 1.187 211 A CA -0.451 51.544 52.037 -0.070 0.000 0.810 211 A CB 0.389 19.349 19.000 -0.067 0.000 1.183 211 A HN 0.972 nan 8.150 nan 0.000 0.487 212 H N 4.903 123.892 119.070 -0.134 0.000 2.683 212 H HA 0.263 4.817 4.556 -0.002 0.000 0.270 212 H C -2.182 173.105 175.328 -0.068 0.000 1.201 212 H CA -1.999 53.972 56.048 -0.127 0.000 1.277 212 H CB 1.412 31.099 29.762 -0.125 0.000 1.400 212 H HN 0.390 nan 8.280 nan 0.000 0.504 213 P HA -0.163 nan 4.420 nan 0.000 0.215 213 P C 1.433 178.595 177.300 -0.230 0.000 1.157 213 P CA 1.788 64.789 63.100 -0.164 0.000 0.868 213 P CB 0.194 31.816 31.700 -0.130 0.000 0.788 214 A N -0.167 122.402 122.820 -0.419 0.000 2.032 214 A HA -0.193 4.126 4.320 -0.002 0.000 0.221 214 A C 2.011 179.471 177.584 -0.207 0.000 1.165 214 A CA 2.351 54.182 52.037 -0.344 0.000 0.645 214 A CB -1.355 17.389 19.000 -0.427 0.000 0.807 214 A HN 0.380 nan 8.150 nan 0.000 0.453 215 S N -2.655 112.930 115.700 -0.191 0.000 2.650 215 S HA 0.343 4.811 4.470 -0.002 0.000 0.240 215 S C 0.417 175.036 174.600 0.033 0.000 1.007 215 S CA 0.632 58.859 58.200 0.045 0.000 0.984 215 S CB -0.238 63.128 63.200 0.276 0.000 0.910 215 S HN 0.707 nan 8.310 nan 0.000 0.509 216 S N 1.237 116.926 115.700 -0.020 0.000 3.550 216 S HA -0.126 4.342 4.470 -0.002 0.000 0.372 216 S C -0.038 174.569 174.600 0.010 0.000 0.966 216 S CA 0.957 59.151 58.200 -0.010 0.000 1.229 216 S CB -2.060 61.137 63.200 -0.004 0.000 0.917 216 S HN 0.779 nan 8.310 nan 0.000 0.496 217 T N 2.034 116.603 114.554 0.026 0.000 2.829 217 T HA 0.601 4.950 4.350 -0.002 0.000 0.280 217 T C 0.018 174.716 174.700 -0.002 0.000 0.999 217 T CA -0.460 61.657 62.100 0.028 0.000 0.983 217 T CB 1.889 70.800 68.868 0.072 0.000 0.968 217 T HN 0.168 nan 8.240 nan 0.000 0.446 218 T N 2.681 117.221 114.554 -0.023 0.000 3.078 218 T HA 0.438 4.786 4.350 -0.002 0.000 0.328 218 T C -0.637 174.031 174.700 -0.054 0.000 0.987 218 T CA -0.458 61.615 62.100 -0.044 0.000 1.049 218 T CB 0.751 69.596 68.868 -0.039 0.000 1.011 218 T HN 0.351 nan 8.240 nan 0.000 0.463 219 V N 3.232 123.100 119.914 -0.078 0.000 2.513 219 V HA 0.562 4.681 4.120 -0.002 0.000 0.299 219 V C -0.549 175.484 176.094 -0.102 0.000 1.035 219 V CA -0.872 61.378 62.300 -0.083 0.000 0.889 219 V CB 2.069 33.831 31.823 -0.101 0.000 0.988 219 V HN 0.724 nan 8.190 nan 0.000 0.440 220 D N 2.838 123.190 120.400 -0.081 0.000 2.252 220 D HA 0.631 5.269 4.640 -0.002 0.000 0.245 220 D C -0.551 175.706 176.300 -0.072 0.000 1.009 220 D CA -0.606 53.341 54.000 -0.088 0.000 0.870 220 D CB 2.358 43.124 40.800 -0.057 0.000 1.251 220 D HN 0.336 nan 8.370 nan 0.000 0.460 221 K N 0.911 121.262 120.400 -0.082 0.000 2.541 221 K HA 0.244 4.562 4.320 -0.002 0.000 0.250 221 K C -0.778 175.829 176.600 0.012 0.000 0.950 221 K CA -0.630 55.636 56.287 -0.036 0.000 0.805 221 K CB 1.623 34.091 32.500 -0.054 0.000 1.166 221 K HN 0.097 nan 8.250 nan 0.000 0.430 222 K N 4.101 124.536 120.400 0.059 0.000 2.249 222 K HA 0.308 4.626 4.320 -0.002 0.000 0.280 222 K C -0.558 176.148 176.600 0.176 0.000 1.033 222 K CA -0.443 55.914 56.287 0.117 0.000 0.946 222 K CB 0.605 33.169 32.500 0.107 0.000 1.005 222 K HN 0.455 nan 8.250 nan 0.000 0.469 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.246 63.100 0.243 0.000 0.800 227 P CB 0.000 31.678 31.700 -0.036 0.000 0.726