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 2hvk_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SDWIHWVKQR PGHGLEWIGE DATA SEQUENCE IIPSYGRANY NEKIQKKATL TADKSSSTAF MQLSSLTSED SAVYYcARER DATA SEQUENCE GDGYFAVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGCLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SSWPSETVTC DATA SEQUENCE NVAHPASSTK VDKKIVPRD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.994 176.000 -0.009 0.000 1.003 1 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 1 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 2 V N 3.018 122.928 119.914 -0.006 0.000 2.539 2 V HA -0.131 3.989 4.120 0.000 0.000 0.300 2 V C 1.584 177.672 176.094 -0.010 0.000 1.019 2 V CA 1.013 63.312 62.300 -0.000 0.000 1.160 2 V CB -0.183 31.640 31.823 -0.000 0.000 0.901 2 V HN 0.712 nan 8.190 nan 0.000 0.481 3 Q N 3.608 123.407 119.800 -0.001 0.000 2.137 3 Q HA 0.074 4.414 4.340 0.000 0.000 0.198 3 Q C -0.427 175.554 176.000 -0.030 0.000 0.960 3 Q CA 0.682 56.476 55.803 -0.015 0.000 0.847 3 Q CB 0.202 28.944 28.738 0.006 0.000 0.915 3 Q HN 0.485 nan 8.270 nan 0.000 0.448 4 L N 1.301 122.511 121.223 -0.021 0.000 2.372 4 L HA 0.296 4.636 4.340 0.000 0.000 0.274 4 L C -0.904 175.949 176.870 -0.027 0.000 0.988 4 L CA -0.030 54.783 54.840 -0.046 0.000 0.833 4 L CB 1.953 43.972 42.059 -0.067 0.000 1.236 4 L HN -0.021 nan 8.230 nan 0.000 0.410 5 Q N 3.584 123.361 119.800 -0.039 0.000 2.325 5 Q HA 0.568 4.909 4.340 0.000 0.000 0.262 5 Q C -0.975 175.013 176.000 -0.019 0.000 0.968 5 Q CA -0.458 55.332 55.803 -0.022 0.000 0.877 5 Q CB 2.182 30.905 28.738 -0.025 0.000 1.253 5 Q HN 0.520 nan 8.270 nan 0.000 0.448 6 Q N 2.347 122.150 119.800 0.004 0.000 2.377 6 Q HA 0.492 4.833 4.340 0.000 0.000 0.271 6 Q C -2.410 173.602 176.000 0.020 0.000 1.077 6 Q CA -2.190 53.629 55.803 0.025 0.000 0.820 6 Q CB 1.734 30.504 28.738 0.053 0.000 1.347 6 Q HN 0.375 nan 8.270 nan 0.000 0.444 7 P HA 0.003 nan 4.420 nan 0.000 0.269 7 P C 0.513 177.807 177.300 -0.009 0.000 1.209 7 P CA 0.089 63.190 63.100 0.002 0.000 0.776 7 P CB 0.637 32.342 31.700 0.007 0.000 0.876 8 G N 1.152 109.931 108.800 -0.035 0.000 2.408 8 G HA2 0.192 4.152 3.960 0.000 0.000 0.217 8 G HA3 0.192 4.152 3.960 0.000 0.000 0.217 8 G C 0.320 175.179 174.900 -0.067 0.000 1.150 8 G CA 0.977 46.045 45.100 -0.053 0.000 0.776 8 G HN 0.808 nan 8.290 nan 0.000 0.542 9 A N -1.393 121.381 122.820 -0.076 0.000 2.610 9 A HA 0.711 5.031 4.320 0.000 0.000 0.291 9 A C -1.720 175.823 177.584 -0.067 0.000 1.086 9 A CA -0.638 51.350 52.037 -0.082 0.000 0.677 9 A CB 1.488 20.405 19.000 -0.137 0.000 1.278 9 A HN -0.004 nan 8.150 nan 0.000 0.414 10 E N 0.287 120.455 120.200 -0.054 0.000 2.291 10 E HA 0.407 4.757 4.350 0.000 0.000 0.276 10 E C -1.953 174.628 176.600 -0.031 0.000 0.896 10 E CA -0.553 55.824 56.400 -0.039 0.000 0.774 10 E CB 2.173 31.853 29.700 -0.032 0.000 1.227 10 E HN 0.563 nan 8.360 nan 0.000 0.413 11 L N 3.086 124.299 121.223 -0.017 0.000 2.282 11 L HA 0.496 4.836 4.340 0.000 0.000 0.288 11 L C -1.221 175.668 176.870 0.032 0.000 1.033 11 L CA -0.609 54.241 54.840 0.016 0.000 0.807 11 L CB 1.432 43.523 42.059 0.052 0.000 1.209 11 L HN 0.273 nan 8.230 nan 0.000 0.423 12 V N 4.841 124.781 119.914 0.043 0.000 2.638 12 V HA 0.447 4.567 4.120 0.000 0.000 0.306 12 V C -0.240 175.885 176.094 0.052 0.000 1.052 12 V CA -1.053 61.267 62.300 0.032 0.000 0.885 12 V CB 1.846 33.672 31.823 0.006 0.000 0.999 12 V HN 0.650 nan 8.190 nan 0.000 0.424 13 K N 5.423 125.849 120.400 0.042 0.000 2.298 13 K HA 0.316 4.636 4.320 0.000 0.000 0.280 13 K C -2.411 174.207 176.600 0.031 0.000 1.032 13 K CA -1.447 54.866 56.287 0.043 0.000 0.958 13 K CB 0.724 33.243 32.500 0.032 0.000 0.978 13 K HN 0.427 nan 8.250 nan 0.000 0.472 14 P HA -0.160 nan 4.420 nan 0.000 0.261 14 P C 0.644 177.952 177.300 0.014 0.000 1.173 14 P CA 0.967 64.083 63.100 0.026 0.000 0.760 14 P CB 0.655 32.372 31.700 0.029 0.000 0.783 15 G N 1.694 110.499 108.800 0.007 0.000 2.284 15 G HA2 -0.209 3.751 3.960 0.000 0.000 0.230 15 G HA3 -0.209 3.751 3.960 0.000 0.000 0.230 15 G C 0.460 175.355 174.900 -0.009 0.000 1.021 15 G CA 0.244 45.344 45.100 -0.001 0.000 0.619 15 G HN 0.881 nan 8.290 nan 0.000 0.510 16 A N 0.052 122.868 122.820 -0.007 0.000 2.251 16 A HA 0.862 5.182 4.320 0.000 0.000 0.278 16 A C 0.854 178.421 177.584 -0.029 0.000 1.206 16 A CA 1.174 53.202 52.037 -0.016 0.000 0.822 16 A CB 0.555 19.550 19.000 -0.009 0.000 1.187 16 A HN 2.082 nan 8.150 nan 0.000 0.504 17 S N -2.144 113.533 115.700 -0.039 0.000 2.632 17 S HA 0.752 5.222 4.470 0.000 0.000 0.289 17 S C -0.867 173.694 174.600 -0.066 0.000 1.115 17 S CA -0.273 57.890 58.200 -0.060 0.000 0.889 17 S CB 1.270 64.429 63.200 -0.068 0.000 1.116 17 S HN 1.962 nan 8.310 nan 0.000 0.486 18 V N 0.160 120.018 119.914 -0.093 0.000 3.087 18 V HA 0.709 4.829 4.120 0.000 0.000 0.306 18 V C -1.743 174.279 176.094 -0.119 0.000 1.187 18 V CA -0.792 61.453 62.300 -0.092 0.000 0.999 18 V CB 2.224 33.994 31.823 -0.090 0.000 1.049 18 V HN 1.097 nan 8.190 nan 0.000 0.431 19 K N 5.257 125.605 120.400 -0.087 0.000 2.425 19 K HA 0.595 4.915 4.320 0.000 0.000 0.259 19 K C -1.197 175.387 176.600 -0.027 0.000 0.978 19 K CA -0.584 55.660 56.287 -0.072 0.000 0.883 19 K CB 1.093 33.568 32.500 -0.042 0.000 1.110 19 K HN 0.700 nan 8.250 nan 0.000 0.436 20 L N 2.730 123.889 121.223 -0.106 0.000 2.375 20 L HA 0.361 4.701 4.340 0.000 0.000 0.271 20 L C 0.396 177.307 176.870 0.068 0.000 1.107 20 L CA -0.521 54.288 54.840 -0.051 0.000 0.806 20 L CB 1.510 43.474 42.059 -0.158 0.000 1.146 20 L HN 0.700 nan 8.230 nan 0.000 0.447 21 S N 0.533 116.311 115.700 0.130 0.000 2.600 21 S HA 0.607 5.077 4.470 0.000 0.000 0.300 21 S C -0.870 173.781 174.600 0.084 0.000 1.087 21 S CA -0.815 57.391 58.200 0.009 0.000 0.965 21 S CB 2.036 65.200 63.200 -0.060 0.000 1.089 21 S HN 0.720 nan 8.310 nan 0.000 0.496 22 c N 1.919 120.475 118.600 -0.074 0.000 2.781 22 c HA 0.799 5.369 4.570 0.000 0.000 0.348 22 c C 0.013 174.002 174.090 -0.169 0.000 1.051 22 c CA -0.013 56.263 56.329 -0.089 0.000 1.347 22 c CB -0.377 42.033 42.510 -0.165 0.000 1.846 22 c HN 1.252 nan 8.230 nan 0.000 0.473 23 K N 3.095 123.415 120.400 -0.132 0.000 2.258 23 K HA 0.807 5.127 4.320 0.000 0.000 0.284 23 K C 0.071 176.614 176.600 -0.096 0.000 1.051 23 K CA 0.391 56.606 56.287 -0.119 0.000 0.923 23 K CB 1.153 33.603 32.500 -0.082 0.000 1.046 23 K HN 1.603 nan 8.250 nan 0.000 0.474 24 A N 1.758 124.520 122.820 -0.096 0.000 2.325 24 A HA 0.820 5.140 4.320 0.000 0.000 0.333 24 A C 0.368 177.905 177.584 -0.078 0.000 1.155 24 A CA 0.146 52.132 52.037 -0.085 0.000 0.814 24 A CB 0.844 19.791 19.000 -0.090 0.000 1.206 24 A HN 1.532 nan 8.150 nan 0.000 0.482 25 S N 0.495 116.150 115.700 -0.075 0.000 2.851 25 S HA 0.947 5.417 4.470 0.000 0.000 0.317 25 S C 0.423 174.961 174.600 -0.104 0.000 1.144 25 S CA 0.052 58.200 58.200 -0.087 0.000 0.862 25 S CB 0.746 63.901 63.200 -0.075 0.000 1.259 25 S HN 2.753 nan 8.310 nan 0.000 0.564 26 G N -0.294 108.419 108.800 -0.145 0.000 2.693 26 G HA2 -0.149 3.811 3.960 0.000 0.000 0.226 26 G HA3 -0.149 3.811 3.960 0.000 0.000 0.226 26 G C -0.817 173.933 174.900 -0.249 0.000 1.354 26 G CA -0.386 44.593 45.100 -0.201 0.000 0.873 26 G HN 0.994 nan 8.290 nan 0.000 0.562 27 Y N 1.305 121.501 120.300 -0.172 0.000 2.610 27 Y HA 0.401 4.951 4.550 0.000 0.000 0.332 27 Y C 1.530 177.074 175.900 -0.592 0.000 1.201 27 Y CA 1.078 58.951 58.100 -0.377 0.000 1.465 27 Y CB 0.878 39.130 38.460 -0.346 0.000 1.283 27 Y HN 0.793 nan 8.280 nan 0.000 0.563 28 T N 1.004 115.210 114.554 -0.580 0.000 2.881 28 T HA 0.733 5.083 4.350 0.000 0.000 0.290 28 T C -1.048 173.259 174.700 -0.655 0.000 1.000 28 T CA -0.878 60.916 62.100 -0.509 0.000 0.978 28 T CB 0.966 69.703 68.868 -0.219 0.000 0.997 28 T HN 0.264 nan 8.240 nan 0.000 0.443 29 F N 0.242 120.219 119.950 0.044 0.000 2.611 29 F HA 0.618 5.145 4.527 0.000 0.000 0.324 29 F C 1.795 177.597 175.800 0.003 0.000 1.061 29 F CA -1.506 56.510 58.000 0.026 0.000 0.954 29 F CB 1.648 40.662 39.000 0.022 0.000 1.301 29 F HN 0.626 nan 8.300 nan 0.000 0.482 30 T N -0.840 113.839 114.554 0.207 0.000 3.007 30 T HA -0.100 4.250 4.350 0.000 0.000 0.270 30 T C 1.519 176.254 174.700 0.059 0.000 1.107 30 T CA 1.764 63.917 62.100 0.088 0.000 1.118 30 T CB -0.368 68.544 68.868 0.073 0.000 0.889 30 T HN 0.559 nan 8.240 nan 0.000 0.506 31 S N 0.024 115.803 115.700 0.132 0.000 2.575 31 S HA 0.160 4.630 4.470 0.000 0.000 0.215 31 S C 0.064 174.788 174.600 0.207 0.000 0.966 31 S CA -0.600 57.691 58.200 0.150 0.000 0.911 31 S CB -0.048 63.233 63.200 0.136 0.000 0.780 31 S HN 0.345 nan 8.310 nan 0.000 0.514 32 D N 1.739 122.219 120.400 0.133 0.000 2.350 32 D HA 0.309 4.949 4.640 0.000 0.000 0.249 32 D C -1.026 175.287 176.300 0.022 0.000 1.119 32 D CA 0.200 54.285 54.000 0.142 0.000 0.886 32 D CB 0.460 41.309 40.800 0.081 0.000 1.195 32 D HN 0.405 nan 8.370 nan 0.000 0.437 33 W N 1.906 123.244 121.300 0.063 0.000 2.702 33 W HA 0.403 5.063 4.660 0.000 0.000 0.331 33 W C -0.390 176.151 176.519 0.037 0.000 1.049 33 W CA -0.741 56.623 57.345 0.032 0.000 1.230 33 W CB 1.153 30.640 29.460 0.045 0.000 1.408 33 W HN 0.071 nan 8.180 nan 0.000 0.492 34 I N 4.254 124.901 120.570 0.128 0.000 2.339 34 I HA 0.229 4.399 4.170 0.000 0.000 0.290 34 I C 0.240 176.313 176.117 -0.073 0.000 0.994 34 I CA -0.941 60.363 61.300 0.005 0.000 1.191 34 I CB 0.428 38.388 38.000 -0.066 0.000 1.343 34 I HN 0.443 nan 8.210 nan 0.000 0.458 35 H N 4.435 123.400 119.070 -0.174 0.000 2.567 35 H HA 0.357 4.913 4.556 0.000 0.000 0.345 35 H C -1.313 173.697 175.328 -0.531 0.000 1.169 35 H CA -0.412 55.538 56.048 -0.164 0.000 1.227 35 H CB 2.042 31.739 29.762 -0.109 0.000 1.607 35 H HN 0.471 nan 8.280 nan 0.000 0.534 36 W N 1.078 122.307 121.300 -0.118 0.000 2.656 36 W HA 0.459 5.119 4.660 0.000 0.000 0.327 36 W C -0.936 175.527 176.519 -0.092 0.000 1.041 36 W CA -0.482 56.809 57.345 -0.089 0.000 1.229 36 W CB 1.618 31.034 29.460 -0.073 0.000 1.397 36 W HN 0.141 nan 8.180 nan 0.000 0.479 37 V N 3.350 123.415 119.914 0.253 0.000 2.656 37 V HA 0.435 4.555 4.120 0.000 0.000 0.307 37 V C -0.382 175.902 176.094 0.317 0.000 1.051 37 V CA -1.520 60.949 62.300 0.282 0.000 0.893 37 V CB 1.782 33.816 31.823 0.353 0.000 0.999 37 V HN 0.426 nan 8.190 nan 0.000 0.426 38 K N 3.739 124.253 120.400 0.190 0.000 2.182 38 K HA 0.658 4.979 4.320 0.000 0.000 0.262 38 K C -0.860 175.740 176.600 -0.001 0.000 0.957 38 K CA -0.561 55.685 56.287 -0.068 0.000 0.842 38 K CB 1.639 34.070 32.500 -0.116 0.000 1.099 38 K HN 0.776 nan 8.250 nan 0.000 0.438 39 Q N 4.304 124.043 119.800 -0.101 0.000 2.294 39 Q HA 0.251 4.591 4.340 0.000 0.000 0.264 39 Q C -1.092 174.868 176.000 -0.068 0.000 0.992 39 Q CA -0.942 54.868 55.803 0.012 0.000 0.747 39 Q CB 1.069 29.900 28.738 0.154 0.000 1.262 39 Q HN 0.524 nan 8.270 nan 0.000 0.452 40 R N 3.495 123.979 120.500 -0.027 0.000 2.582 40 R HA 0.345 4.685 4.340 0.000 0.000 0.271 40 R C -2.284 173.954 176.300 -0.102 0.000 1.078 40 R CA -1.920 54.131 56.100 -0.081 0.000 1.127 40 R CB -0.048 30.206 30.300 -0.076 0.000 1.038 40 R HN 0.571 nan 8.270 nan 0.000 0.500 41 P HA -0.064 nan 4.420 nan 0.000 0.261 41 P C 0.542 177.751 177.300 -0.151 0.000 1.183 41 P CA 0.722 63.760 63.100 -0.104 0.000 0.761 41 P CB 0.361 32.012 31.700 -0.082 0.000 0.785 42 G N 1.687 110.465 108.800 -0.036 0.000 2.184 42 G HA2 -0.229 3.731 3.960 0.000 0.000 0.264 42 G HA3 -0.229 3.731 3.960 0.000 0.000 0.264 42 G C 0.152 175.179 174.900 0.212 0.000 0.975 42 G CA 0.250 45.373 45.100 0.040 0.000 0.642 42 G HN 0.761 nan 8.290 nan 0.000 0.536 43 H N -0.590 118.495 119.070 0.024 0.000 2.810 43 H HA 0.575 5.131 4.556 0.000 0.000 0.316 43 H C 1.183 176.531 175.328 0.033 0.000 1.426 43 H CA -0.952 55.114 56.048 0.028 0.000 1.413 43 H CB 1.246 31.026 29.762 0.030 0.000 1.874 43 H HN 0.297 nan 8.280 nan 0.000 0.737 44 G N -0.012 108.887 108.800 0.165 0.000 2.535 44 G HA2 0.357 4.317 3.960 0.000 0.000 0.282 44 G HA3 0.357 4.317 3.960 0.000 0.000 0.282 44 G C -0.595 174.381 174.900 0.127 0.000 1.350 44 G CA -0.666 44.499 45.100 0.107 0.000 1.039 44 G HN 0.321 nan 8.290 nan 0.000 0.509 45 L N -0.019 121.281 121.223 0.128 0.000 2.292 45 L HA 0.420 4.760 4.340 0.000 0.000 0.284 45 L C 0.227 177.224 176.870 0.211 0.000 1.065 45 L CA -0.252 54.696 54.840 0.181 0.000 0.806 45 L CB 1.398 43.575 42.059 0.196 0.000 1.175 45 L HN 0.576 nan 8.230 nan 0.000 0.431 46 E N 2.749 123.086 120.200 0.228 0.000 2.191 46 E HA 0.145 4.495 4.350 0.000 0.000 0.263 46 E C -1.481 175.309 176.600 0.318 0.000 0.881 46 E CA -0.825 55.724 56.400 0.247 0.000 0.757 46 E CB 1.226 31.036 29.700 0.183 0.000 1.147 46 E HN 0.480 nan 8.360 nan 0.000 0.414 47 W N 6.593 128.003 121.300 0.184 0.000 2.303 47 W HA 0.205 4.865 4.660 0.000 0.000 0.318 47 W C -0.065 176.583 176.519 0.214 0.000 1.362 47 W CA -0.028 57.439 57.345 0.203 0.000 1.234 47 W CB 0.486 30.070 29.460 0.208 0.000 1.248 47 W HN 0.672 nan 8.180 nan 0.000 0.546 48 I N 4.440 124.780 120.570 -0.382 0.000 2.729 48 I HA 0.370 4.540 4.170 0.000 0.000 0.256 48 I C 1.413 177.065 176.117 -0.775 0.000 1.115 48 I CA 0.764 61.871 61.300 -0.320 0.000 1.446 48 I CB -0.382 37.596 38.000 -0.037 0.000 1.176 48 I HN 0.548 nan 8.210 nan 0.000 0.446 49 G N 0.777 108.779 108.800 -1.329 0.000 2.320 49 G HA2 0.411 4.371 3.960 0.000 0.000 0.296 49 G HA3 0.411 4.371 3.960 0.000 0.000 0.296 49 G C -1.908 172.630 174.900 -0.602 0.000 1.306 49 G CA -0.558 43.791 45.100 -1.253 0.000 0.836 49 G HN 0.214 nan 8.290 nan 0.000 0.517 50 E N -1.419 118.641 120.200 -0.232 0.000 2.413 50 E HA 0.774 5.124 4.350 0.000 0.000 0.277 50 E C -1.645 174.998 176.600 0.071 0.000 0.958 50 E CA -1.050 55.333 56.400 -0.028 0.000 0.779 50 E CB 2.924 32.628 29.700 0.007 0.000 1.278 50 E HN 0.823 nan 8.360 nan 0.000 0.456 51 I N 1.506 122.158 120.570 0.136 0.000 2.722 51 I HA 0.471 4.641 4.170 0.000 0.000 0.295 51 I C -1.658 174.362 176.117 -0.161 0.000 1.161 51 I CA -1.240 60.087 61.300 0.045 0.000 1.032 51 I CB 2.068 40.089 38.000 0.036 0.000 1.244 51 I HN 0.788 nan 8.210 nan 0.000 0.421 52 I N 8.929 129.174 120.570 -0.543 0.000 2.337 52 I HA 0.430 4.600 4.170 0.000 0.000 0.285 52 I C -2.009 173.875 176.117 -0.388 0.000 1.041 52 I CA -2.315 58.437 61.300 -0.915 0.000 1.199 52 I CB 1.705 38.661 38.000 -1.739 0.000 1.370 52 I HN 0.468 nan 8.210 nan 0.000 0.470 53 P HA -0.215 nan 4.420 nan 0.000 0.215 53 P C 1.665 178.909 177.300 -0.093 0.000 1.157 53 P CA 1.722 64.751 63.100 -0.117 0.000 0.874 53 P CB 0.129 31.778 31.700 -0.085 0.000 0.790 54 S N -3.017 112.621 115.700 -0.104 0.000 2.465 54 S HA -0.202 4.268 4.470 0.000 0.000 0.241 54 S C 1.738 176.356 174.600 0.031 0.000 1.000 54 S CA 1.090 59.269 58.200 -0.035 0.000 0.964 54 S CB -1.068 62.118 63.200 -0.025 0.000 0.763 54 S HN 0.203 nan 8.310 nan 0.000 0.512 55 Y N 0.313 120.519 120.300 -0.156 0.000 2.494 55 Y HA 0.429 4.979 4.550 0.000 0.000 0.271 55 Y C 1.629 177.473 175.900 -0.093 0.000 1.113 55 Y CA 0.285 58.316 58.100 -0.113 0.000 1.240 55 Y CB 0.693 39.078 38.460 -0.125 0.000 1.268 55 Y HN 0.324 nan 8.280 nan 0.000 0.510 56 G N 1.444 110.223 108.800 -0.035 0.000 2.176 56 G HA2 -0.318 3.642 3.960 0.000 0.000 0.253 56 G HA3 -0.318 3.642 3.960 0.000 0.000 0.253 56 G C 0.200 175.114 174.900 0.024 0.000 0.979 56 G CA 0.190 45.262 45.100 -0.046 0.000 0.641 56 G HN 0.357 nan 8.290 nan 0.000 0.530 57 R N 1.023 121.590 120.500 0.113 0.000 2.438 57 R HA 0.708 5.048 4.340 0.000 0.000 0.287 57 R C 0.171 176.531 176.300 0.099 0.000 1.077 57 R CA 0.678 56.875 56.100 0.163 0.000 1.034 57 R CB 0.606 31.064 30.300 0.264 0.000 0.993 57 R HN 1.076 nan 8.270 nan 0.000 0.459 58 A N 4.478 127.367 122.820 0.115 0.000 2.414 58 A HA 0.612 4.932 4.320 0.000 0.000 0.306 58 A C -1.348 176.218 177.584 -0.030 0.000 1.054 58 A CA -0.950 51.094 52.037 0.011 0.000 0.724 58 A CB 1.315 20.263 19.000 -0.086 0.000 1.267 58 A HN 0.824 nan 8.150 nan 0.000 0.418 59 N N 0.191 118.809 118.700 -0.137 0.000 2.292 59 N HA 0.666 5.406 4.740 0.000 0.000 0.303 59 N C -1.750 173.565 175.510 -0.324 0.000 1.140 59 N CA -0.051 52.987 53.050 -0.020 0.000 0.788 59 N CB 1.640 40.252 38.487 0.209 0.000 1.361 59 N HN 0.579 nan 8.380 nan 0.000 0.489 60 Y N -0.608 119.789 120.300 0.163 0.000 2.545 60 Y HA 0.286 4.836 4.550 0.000 0.000 0.348 60 Y C 0.552 176.572 175.900 0.201 0.000 1.002 60 Y CA -1.110 57.018 58.100 0.047 0.000 1.039 60 Y CB 1.041 39.507 38.460 0.009 0.000 1.271 60 Y HN 0.400 nan 8.280 nan 0.000 0.467 61 N N 2.032 120.913 118.700 0.300 0.000 2.434 61 N HA -0.046 4.694 4.740 0.000 0.000 0.268 61 N C 0.360 176.040 175.510 0.283 0.000 1.256 61 N CA 0.560 53.864 53.050 0.424 0.000 0.914 61 N CB 0.617 39.313 38.487 0.349 0.000 1.088 61 N HN 0.836 nan 8.380 nan 0.000 0.478 62 E N 2.985 123.337 120.200 0.254 0.000 2.285 62 E HA -0.116 4.234 4.350 0.000 0.000 0.194 62 E C 1.569 178.249 176.600 0.133 0.000 0.997 62 E CA 0.887 57.389 56.400 0.170 0.000 0.845 62 E CB 0.049 29.835 29.700 0.144 0.000 0.782 62 E HN 0.748 nan 8.360 nan 0.000 0.491 63 K N 1.592 122.080 120.400 0.147 0.000 2.365 63 K HA 0.037 4.357 4.320 0.000 0.000 0.199 63 K C 1.234 177.896 176.600 0.104 0.000 1.045 63 K CA 1.067 57.424 56.287 0.117 0.000 0.962 63 K CB -0.750 31.824 32.500 0.123 0.000 0.759 63 K HN 0.361 nan 8.250 nan 0.000 0.469 64 I N -2.511 118.128 120.570 0.114 0.000 2.910 64 I HA 0.496 4.666 4.170 0.000 0.000 0.310 64 I C -1.084 175.075 176.117 0.069 0.000 1.043 64 I CA -1.505 59.852 61.300 0.094 0.000 1.053 64 I CB 1.844 39.910 38.000 0.109 0.000 1.242 64 I HN 0.005 nan 8.210 nan 0.000 0.452 65 Q N 2.702 122.534 119.800 0.053 0.000 2.300 65 Q HA 0.127 4.467 4.340 0.000 0.000 0.280 65 Q C -0.488 175.518 176.000 0.011 0.000 1.033 65 Q CA 0.234 56.053 55.803 0.027 0.000 0.903 65 Q CB 0.333 29.085 28.738 0.024 0.000 1.195 65 Q HN 0.432 nan 8.270 nan 0.000 0.386 66 K N 2.925 123.309 120.400 -0.027 0.000 2.315 66 K HA 0.004 4.324 4.320 0.000 0.000 0.291 66 K C 0.049 176.593 176.600 -0.094 0.000 1.074 66 K CA -0.021 56.215 56.287 -0.085 0.000 0.936 66 K CB 0.363 32.758 32.500 -0.175 0.000 1.049 66 K HN 0.380 nan 8.250 nan 0.000 0.471 67 K N 1.767 122.125 120.400 -0.070 0.000 2.367 67 K HA 0.155 4.476 4.320 0.000 0.000 0.195 67 K C 0.130 176.660 176.600 -0.116 0.000 1.060 67 K CA 0.098 56.341 56.287 -0.074 0.000 1.022 67 K CB 1.109 33.590 32.500 -0.032 0.000 0.894 67 K HN 0.583 nan 8.250 nan 0.000 0.540 68 A N 0.900 123.648 122.820 -0.120 0.000 2.311 68 A HA 0.650 4.971 4.320 0.000 0.000 0.334 68 A C -0.589 176.925 177.584 -0.116 0.000 1.139 68 A CA -0.218 51.744 52.037 -0.125 0.000 0.830 68 A CB 1.058 20.002 19.000 -0.094 0.000 1.234 68 A HN 0.005 nan 8.150 nan 0.000 0.483 69 T N 2.018 116.533 114.554 -0.065 0.000 2.937 69 T HA 0.495 4.845 4.350 0.000 0.000 0.297 69 T C -0.707 174.020 174.700 0.046 0.000 0.991 69 T CA -0.171 61.940 62.100 0.018 0.000 0.990 69 T CB 0.497 69.329 68.868 -0.060 0.000 0.991 69 T HN 0.476 nan 8.240 nan 0.000 0.440 70 L N 3.723 125.050 121.223 0.174 0.000 2.309 70 L HA 0.809 5.149 4.340 0.000 0.000 0.282 70 L C 0.708 177.628 176.870 0.084 0.000 1.036 70 L CA -0.750 54.121 54.840 0.051 0.000 0.806 70 L CB 1.512 43.573 42.059 0.003 0.000 1.220 70 L HN 0.756 nan 8.230 nan 0.000 0.429 71 T N -0.463 114.158 114.554 0.112 0.000 2.841 71 T HA 0.895 5.245 4.350 0.000 0.000 0.296 71 T C -0.917 173.923 174.700 0.232 0.000 1.166 71 T CA -0.817 61.360 62.100 0.128 0.000 1.007 71 T CB 2.337 71.248 68.868 0.071 0.000 1.253 71 T HN 0.795 nan 8.240 nan 0.000 0.511 72 A N 0.605 123.543 122.820 0.197 0.000 2.574 72 A HA 0.701 5.021 4.320 0.000 0.000 0.297 72 A C -1.708 175.987 177.584 0.185 0.000 1.062 72 A CA -0.710 51.454 52.037 0.211 0.000 0.686 72 A CB 1.841 20.894 19.000 0.087 0.000 1.285 72 A HN 0.898 nan 8.150 nan 0.000 0.403 73 D N 1.834 122.371 120.400 0.228 0.000 2.453 73 D HA 0.481 5.121 4.640 0.000 0.000 0.238 73 D C 1.119 177.466 176.300 0.079 0.000 1.088 73 D CA 0.281 54.381 54.000 0.166 0.000 0.854 73 D CB 1.679 42.645 40.800 0.277 0.000 1.076 73 D HN 0.649 nan 8.370 nan 0.000 0.533 74 K N 1.903 122.325 120.400 0.036 0.000 2.057 74 K HA -0.165 4.155 4.320 0.000 0.000 0.207 74 K C 1.980 178.584 176.600 0.007 0.000 1.049 74 K CA 2.062 58.354 56.287 0.009 0.000 0.931 74 K CB -1.103 31.394 32.500 -0.005 0.000 0.714 74 K HN 0.584 nan 8.250 nan 0.000 0.440 75 S N 1.154 116.863 115.700 0.014 0.000 2.368 75 S HA -0.164 4.306 4.470 0.000 0.000 0.225 75 S C 2.205 176.812 174.600 0.012 0.000 1.030 75 S CA 1.842 60.048 58.200 0.010 0.000 0.999 75 S CB -0.526 62.681 63.200 0.012 0.000 0.844 75 S HN 0.861 nan 8.310 nan 0.000 0.459 76 S N 0.073 115.791 115.700 0.030 0.000 2.556 76 S HA 0.331 4.801 4.470 0.000 0.000 0.216 76 S C 0.576 175.176 174.600 -0.000 0.000 0.970 76 S CA 0.192 58.408 58.200 0.026 0.000 0.912 76 S CB -0.458 62.782 63.200 0.068 0.000 0.790 76 S HN 0.448 nan 8.310 nan 0.000 0.504 77 S N 1.165 116.860 115.700 -0.008 0.000 3.549 77 S HA -0.128 4.342 4.470 0.000 0.000 0.366 77 S C -0.053 174.506 174.600 -0.069 0.000 1.012 77 S CA 1.010 59.188 58.200 -0.037 0.000 1.141 77 S CB -2.107 61.062 63.200 -0.052 0.000 0.910 77 S HN 0.791 nan 8.310 nan 0.000 0.471 78 T N 1.383 115.892 114.554 -0.074 0.000 2.824 78 T HA 0.716 5.066 4.350 0.000 0.000 0.282 78 T C 0.043 174.554 174.700 -0.315 0.000 0.993 78 T CA 0.023 61.977 62.100 -0.243 0.000 0.967 78 T CB 1.895 70.554 68.868 -0.348 0.000 0.960 78 T HN 0.515 nan 8.240 nan 0.000 0.441 79 A N 2.797 125.413 122.820 -0.340 0.000 2.324 79 A HA 0.903 5.223 4.320 0.000 0.000 0.330 79 A C -1.158 176.280 177.584 -0.244 0.000 1.165 79 A CA -0.585 51.390 52.037 -0.103 0.000 0.813 79 A CB 0.419 19.476 19.000 0.095 0.000 1.197 79 A HN 0.702 nan 8.150 nan 0.000 0.484 80 F N 0.333 120.385 119.950 0.170 0.000 2.563 80 F HA 0.675 5.202 4.527 0.000 0.000 0.316 80 F C 0.013 175.665 175.800 -0.247 0.000 1.076 80 F CA -0.552 57.456 58.000 0.014 0.000 0.921 80 F CB 2.443 41.420 39.000 -0.037 0.000 1.209 80 F HN 0.526 nan 8.300 nan 0.000 0.462 81 M N 2.964 122.338 119.600 -0.376 0.000 2.106 81 M HA 0.402 4.882 4.480 0.000 0.000 0.288 81 M C -1.451 174.608 176.300 -0.402 0.000 0.941 81 M CA -0.765 54.129 55.300 -0.677 0.000 0.934 81 M CB 1.434 33.104 32.600 -1.550 0.000 1.551 81 M HN 0.663 nan 8.290 nan 0.000 0.437 82 Q N 4.928 124.576 119.800 -0.254 0.000 2.349 82 Q HA 0.495 4.835 4.340 0.000 0.000 0.254 82 Q C -1.941 173.931 176.000 -0.213 0.000 0.980 82 Q CA 0.061 55.747 55.803 -0.195 0.000 0.924 82 Q CB 0.698 29.355 28.738 -0.136 0.000 1.209 82 Q HN 0.833 nan 8.270 nan 0.000 0.445 83 L N 3.420 124.503 121.223 -0.233 0.000 2.272 83 L HA 0.562 4.902 4.340 0.000 0.000 0.289 83 L C -0.238 176.544 176.870 -0.146 0.000 1.032 83 L CA -0.608 54.101 54.840 -0.218 0.000 0.810 83 L CB 1.339 43.215 42.059 -0.305 0.000 1.205 83 L HN 0.751 nan 8.230 nan 0.000 0.422 84 S N 0.801 116.433 115.700 -0.113 0.000 2.566 84 S HA 0.472 4.942 4.470 0.000 0.000 0.298 84 S C 0.170 174.735 174.600 -0.059 0.000 1.083 84 S CA -0.623 57.528 58.200 -0.083 0.000 0.978 84 S CB 1.792 64.944 63.200 -0.080 0.000 1.073 84 S HN 0.650 nan 8.310 nan 0.000 0.491 85 S N 0.810 116.484 115.700 -0.044 0.000 3.628 85 S HA -0.136 4.334 4.470 0.000 0.000 0.373 85 S C -0.019 174.571 174.600 -0.017 0.000 0.968 85 S CA 0.082 58.265 58.200 -0.027 0.000 1.215 85 S CB -2.033 61.151 63.200 -0.027 0.000 0.912 85 S HN 0.658 nan 8.310 nan 0.000 0.495 86 L N 1.968 123.181 121.223 -0.015 0.000 2.453 86 L HA 0.593 4.933 4.340 0.000 0.000 0.261 86 L C 1.130 178.012 176.870 0.019 0.000 1.179 86 L CA 0.077 54.919 54.840 0.002 0.000 0.813 86 L CB 1.026 43.084 42.059 -0.002 0.000 1.110 86 L HN 0.631 nan 8.230 nan 0.000 0.466 87 T N -3.590 110.984 114.554 0.033 0.000 2.831 87 T HA 0.210 4.560 4.350 0.000 0.000 0.287 87 T C 0.894 175.627 174.700 0.055 0.000 1.070 87 T CA -0.095 62.028 62.100 0.039 0.000 1.010 87 T CB 1.440 70.329 68.868 0.035 0.000 1.264 87 T HN 0.600 nan 8.240 nan 0.000 0.532 88 S N -0.685 115.048 115.700 0.056 0.000 2.440 88 S HA -0.078 4.392 4.470 0.000 0.000 0.238 88 S C 2.060 176.699 174.600 0.064 0.000 1.010 88 S CA 1.558 59.797 58.200 0.065 0.000 0.972 88 S CB -1.413 61.824 63.200 0.061 0.000 0.774 88 S HN 1.094 nan 8.310 nan 0.000 0.501 89 E N 1.753 121.990 120.200 0.061 0.000 2.268 89 E HA -0.117 4.233 4.350 0.000 0.000 0.195 89 E C 1.480 178.130 176.600 0.082 0.000 0.995 89 E CA 1.303 57.742 56.400 0.065 0.000 0.836 89 E CB -0.868 28.868 29.700 0.061 0.000 0.763 89 E HN 0.801 nan 8.360 nan 0.000 0.491 90 D N 0.107 120.566 120.400 0.098 0.000 2.349 90 D HA 0.057 4.697 4.640 0.000 0.000 0.215 90 D C 0.038 176.458 176.300 0.199 0.000 1.016 90 D CA 0.188 54.284 54.000 0.159 0.000 0.870 90 D CB 0.313 41.189 40.800 0.127 0.000 0.917 90 D HN 0.205 nan 8.370 nan 0.000 0.524 91 S N 0.757 116.529 115.700 0.121 0.000 2.498 91 S HA 0.474 4.944 4.470 0.000 0.000 0.281 91 S C 0.315 174.939 174.600 0.041 0.000 1.265 91 S CA -0.282 57.979 58.200 0.102 0.000 1.071 91 S CB 1.094 64.337 63.200 0.072 0.000 0.894 91 S HN 0.365 nan 8.310 nan 0.000 0.491 92 A N 3.151 125.983 122.820 0.019 0.000 2.415 92 A HA 0.564 4.884 4.320 0.000 0.000 0.294 92 A C -1.386 176.068 177.584 -0.217 0.000 1.019 92 A CA -0.745 51.192 52.037 -0.165 0.000 0.603 92 A CB 0.436 19.231 19.000 -0.342 0.000 1.382 92 A HN 0.510 nan 8.150 nan 0.000 0.483 93 V N 0.741 120.470 119.914 -0.308 0.000 2.465 93 V HA 0.479 4.599 4.120 0.000 0.000 0.279 93 V C -1.190 174.612 176.094 -0.487 0.000 1.045 93 V CA 0.062 62.166 62.300 -0.328 0.000 0.938 93 V CB 0.694 32.285 31.823 -0.387 0.000 0.986 93 V HN 0.639 nan 8.190 nan 0.000 0.467 94 Y N 4.251 124.441 120.300 -0.183 0.000 2.328 94 Y HA 0.568 5.118 4.550 0.000 0.000 0.333 94 Y C -0.352 175.540 175.900 -0.013 0.000 0.958 94 Y CA -0.560 57.544 58.100 0.006 0.000 1.167 94 Y CB 1.198 39.735 38.460 0.129 0.000 1.151 94 Y HN 0.526 nan 8.280 nan 0.000 0.470 95 Y N 2.039 122.517 120.300 0.297 0.000 2.387 95 Y HA 0.533 5.083 4.550 0.000 0.000 0.330 95 Y C 0.444 176.284 175.900 -0.100 0.000 1.133 95 Y CA -1.310 56.893 58.100 0.173 0.000 1.152 95 Y CB 1.127 39.781 38.460 0.324 0.000 1.215 95 Y HN 0.665 nan 8.280 nan 0.000 0.466 96 c N 0.613 119.072 118.600 -0.235 0.000 2.454 96 c HA 1.026 5.596 4.570 0.000 0.000 0.336 96 c C -0.144 173.616 174.090 -0.550 0.000 1.189 96 c CA -0.869 54.942 56.329 -0.862 0.000 1.877 96 c CB 0.387 42.112 42.510 -1.308 0.000 2.348 96 c HN 1.022 nan 8.230 nan 0.000 0.508 97 A N 2.282 124.689 122.820 -0.688 0.000 2.539 97 A HA 0.889 5.209 4.320 0.000 0.000 0.296 97 A C -0.853 176.500 177.584 -0.384 0.000 1.073 97 A CA -0.689 50.911 52.037 -0.730 0.000 0.700 97 A CB 1.354 19.400 19.000 -1.591 0.000 1.296 97 A HN 1.114 nan 8.150 nan 0.000 0.405 98 R N 1.405 121.776 120.500 -0.215 0.000 2.445 98 R HA 0.542 4.882 4.340 0.000 0.000 0.308 98 R C -1.114 175.242 176.300 0.093 0.000 0.961 98 R CA -0.217 55.876 56.100 -0.011 0.000 0.862 98 R CB 1.295 31.586 30.300 -0.014 0.000 1.144 98 R HN 0.796 nan 8.270 nan 0.000 0.447 99 E N 4.167 124.491 120.200 0.207 0.000 2.199 99 E HA 0.215 4.565 4.350 0.000 0.000 0.265 99 E C -0.340 176.328 176.600 0.114 0.000 0.882 99 E CA -0.724 55.742 56.400 0.108 0.000 0.759 99 E CB 1.141 30.959 29.700 0.198 0.000 1.148 99 E HN 0.572 nan 8.360 nan 0.000 0.412 100 R N 2.319 122.796 120.500 -0.038 0.000 2.404 100 R HA 0.112 4.452 4.340 0.000 0.000 0.236 100 R C 0.934 177.267 176.300 0.055 0.000 1.044 100 R CA 0.640 56.773 56.100 0.054 0.000 1.133 100 R CB -0.358 29.951 30.300 0.016 0.000 1.142 100 R HN 0.852 nan 8.270 nan 0.000 0.512 101 G N 2.070 110.921 108.800 0.085 0.000 2.162 101 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 101 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 101 G C 0.079 174.922 174.900 -0.095 0.000 0.976 101 G CA 0.574 45.710 45.100 0.061 0.000 0.655 101 G HN 0.507 nan 8.290 nan 0.000 0.533 102 D N -1.199 119.080 120.400 -0.202 0.000 2.462 102 D HA 0.447 5.087 4.640 0.000 0.000 0.221 102 D C 1.674 177.830 176.300 -0.240 0.000 1.173 102 D CA 0.384 54.264 54.000 -0.199 0.000 0.831 102 D CB -0.251 40.465 40.800 -0.140 0.000 1.001 102 D HN 1.444 nan 8.370 nan 0.000 0.499 103 G N -0.003 108.598 108.800 -0.331 0.000 2.234 103 G HA2 -0.255 3.705 3.960 0.000 0.000 0.235 103 G HA3 -0.255 3.705 3.960 0.000 0.000 0.235 103 G C 0.018 174.653 174.900 -0.441 0.000 0.997 103 G CA 0.241 45.142 45.100 -0.331 0.000 0.623 103 G HN 0.555 nan 8.290 nan 0.000 0.514 104 Y N -1.011 119.049 120.300 -0.400 0.000 2.562 104 Y HA 0.781 5.331 4.550 0.000 0.000 0.343 104 Y C -0.199 175.435 175.900 -0.443 0.000 1.025 104 Y CA -2.952 54.854 58.100 -0.489 0.000 1.082 104 Y CB 0.896 39.224 38.460 -0.221 0.000 1.264 104 Y HN -0.004 nan 8.280 nan 0.000 0.478 105 F N 1.804 121.785 119.950 0.052 0.000 2.406 105 F HA 0.510 5.037 4.527 0.000 0.000 0.358 105 F C 1.218 177.097 175.800 0.132 0.000 1.161 105 F CA -0.491 57.438 58.000 -0.119 0.000 1.185 105 F CB 1.020 39.770 39.000 -0.416 0.000 1.421 105 F HN 0.904 nan 8.300 nan 0.000 0.576 106 A N 2.520 125.509 122.820 0.283 0.000 1.972 106 A HA 0.010 4.330 4.320 0.000 0.000 0.219 106 A C 0.686 178.433 177.584 0.272 0.000 1.169 106 A CA 1.170 53.407 52.037 0.333 0.000 0.635 106 A CB 0.018 19.182 19.000 0.273 0.000 0.810 106 A HN 0.469 nan 8.150 nan 0.000 0.446 107 V N -2.229 117.794 119.914 0.181 0.000 3.012 107 V HA 0.607 4.727 4.120 0.000 0.000 0.307 107 V C -2.152 173.983 176.094 0.068 0.000 1.166 107 V CA -1.048 61.370 62.300 0.196 0.000 0.974 107 V CB 1.837 33.732 31.823 0.120 0.000 1.040 107 V HN 0.462 nan 8.190 nan 0.000 0.428 108 W N 2.764 124.052 121.300 -0.019 0.000 2.781 108 W HA 0.807 5.467 4.660 0.000 0.000 0.345 108 W C 0.569 177.068 176.519 -0.034 0.000 1.085 108 W CA -0.243 57.061 57.345 -0.069 0.000 1.198 108 W CB 1.749 31.123 29.460 -0.144 0.000 1.423 108 W HN 0.860 nan 8.180 nan 0.000 0.532 109 G N 0.126 109.059 108.800 0.221 0.000 2.580 109 G HA2 0.457 4.417 3.960 0.000 0.000 0.278 109 G HA3 0.457 4.417 3.960 0.000 0.000 0.278 109 G C 0.539 175.609 174.900 0.283 0.000 1.212 109 G CA -0.117 45.081 45.100 0.163 0.000 0.939 109 G HN 0.711 nan 8.290 nan 0.000 0.513 110 A N -1.163 121.772 122.820 0.192 0.000 2.167 110 A HA 0.520 4.841 4.320 0.000 0.000 0.214 110 A C 1.491 179.206 177.584 0.218 0.000 1.151 110 A CA 1.421 53.576 52.037 0.197 0.000 0.735 110 A CB -0.896 18.158 19.000 0.091 0.000 0.802 110 A HN 2.558 nan 8.150 nan 0.000 0.467 111 G N -2.049 106.842 108.800 0.150 0.000 2.721 111 G HA2 0.029 3.989 3.960 0.000 0.000 0.686 111 G HA3 0.029 3.989 3.960 0.000 0.000 0.686 111 G C -0.431 174.412 174.900 -0.094 0.000 1.236 111 G CA -0.323 44.681 45.100 -0.159 0.000 0.786 111 G HN 0.611 nan 8.290 nan 0.000 0.616 112 T N 2.209 116.730 114.554 -0.056 0.000 2.772 112 T HA 0.598 4.948 4.350 0.000 0.000 0.288 112 T C 0.490 175.193 174.700 0.006 0.000 0.994 112 T CA -0.059 62.046 62.100 0.008 0.000 0.951 112 T CB 1.299 70.219 68.868 0.086 0.000 0.933 112 T HN 0.752 nan 8.240 nan 0.000 0.447 113 T N 3.763 118.294 114.554 -0.038 0.000 2.727 113 T HA 0.322 4.672 4.350 0.000 0.000 0.295 113 T C 0.268 174.970 174.700 0.004 0.000 0.915 113 T CA -0.334 61.743 62.100 -0.040 0.000 1.066 113 T CB 0.172 68.989 68.868 -0.085 0.000 0.891 113 T HN 0.292 nan 8.240 nan 0.000 0.516 114 V N 4.738 124.705 119.914 0.088 0.000 2.394 114 V HA 0.425 4.545 4.120 0.000 0.000 0.282 114 V C 0.446 176.578 176.094 0.064 0.000 1.031 114 V CA -0.595 61.760 62.300 0.091 0.000 0.881 114 V CB 1.686 33.616 31.823 0.179 0.000 0.982 114 V HN 0.884 nan 8.190 nan 0.000 0.451 115 T N 4.369 118.934 114.554 0.019 0.000 2.812 115 T HA 0.461 4.811 4.350 0.000 0.000 0.282 115 T C -0.390 174.350 174.700 0.066 0.000 0.990 115 T CA -0.370 61.745 62.100 0.025 0.000 0.960 115 T CB 1.579 70.408 68.868 -0.065 0.000 0.948 115 T HN 0.309 nan 8.240 nan 0.000 0.438 116 V N 3.485 123.454 119.914 0.093 0.000 2.304 116 V HA 0.692 4.812 4.120 0.000 0.000 0.269 116 V C 0.169 176.341 176.094 0.131 0.000 1.036 116 V CA -0.235 62.122 62.300 0.094 0.000 0.840 116 V CB 0.723 32.591 31.823 0.075 0.000 1.036 116 V HN 0.927 nan 8.190 nan 0.000 0.466 117 S N 2.935 118.732 115.700 0.162 0.000 2.596 117 S HA 0.456 4.926 4.470 0.000 0.000 0.270 117 S C 0.701 175.384 174.600 0.138 0.000 1.155 117 S CA -0.145 58.167 58.200 0.187 0.000 0.827 117 S CB 2.378 65.805 63.200 0.378 0.000 1.130 117 S HN 0.496 nan 8.310 nan 0.000 0.467 118 S N 1.170 116.915 115.700 0.075 0.000 2.503 118 S HA 0.368 4.838 4.470 0.000 0.000 0.217 118 S C 0.984 175.590 174.600 0.012 0.000 0.999 118 S CA 0.322 58.544 58.200 0.037 0.000 0.914 118 S CB -0.182 63.023 63.200 0.008 0.000 0.782 118 S HN 0.980 nan 8.310 nan 0.000 0.520 119 A N 1.997 124.790 122.820 -0.045 0.000 2.521 119 A HA 0.490 4.810 4.320 0.000 0.000 0.237 119 A C 0.494 178.069 177.584 -0.015 0.000 1.087 119 A CA 0.183 52.103 52.037 -0.196 0.000 0.777 119 A CB -0.134 18.419 19.000 -0.746 0.000 1.035 119 A HN 0.450 nan 8.150 nan 0.000 0.510 120 K N 0.514 120.896 120.400 -0.031 0.000 2.118 120 K HA 0.607 4.927 4.320 0.000 0.000 0.254 120 K C 0.185 176.926 176.600 0.236 0.000 0.961 120 K CA -0.091 56.255 56.287 0.098 0.000 0.876 120 K CB 0.386 32.915 32.500 0.048 0.000 1.077 120 K HN 0.849 nan 8.250 nan 0.000 0.440 121 T N 2.297 117.006 114.554 0.259 0.000 2.940 121 T HA 0.345 4.695 4.350 0.000 0.000 0.309 121 T C -0.126 174.732 174.700 0.264 0.000 1.056 121 T CA 0.431 62.720 62.100 0.314 0.000 1.137 121 T CB 0.222 69.215 68.868 0.209 0.000 0.976 121 T HN 0.596 nan 8.240 nan 0.000 0.547 122 T N 5.668 120.417 114.554 0.325 0.000 3.143 122 T HA 0.384 4.734 4.350 0.000 0.000 0.312 122 T C -2.675 172.114 174.700 0.147 0.000 0.986 122 T CA -1.052 61.173 62.100 0.208 0.000 1.024 122 T CB 1.903 70.874 68.868 0.171 0.000 1.030 122 T HN 0.341 nan 8.240 nan 0.000 0.448 123 P HA 0.286 nan 4.420 nan 0.000 0.272 123 P C -2.710 174.545 177.300 -0.074 0.000 1.223 123 P CA -1.408 61.684 63.100 -0.014 0.000 0.784 123 P CB -0.016 31.716 31.700 0.052 0.000 0.923 124 P HA 0.161 nan 4.420 nan 0.000 0.279 124 P C -0.631 176.600 177.300 -0.115 0.000 1.252 124 P CA -0.327 62.729 63.100 -0.073 0.000 0.811 124 P CB 0.750 32.363 31.700 -0.145 0.000 1.035 125 S N 0.584 116.192 115.700 -0.153 0.000 2.429 125 S HA 0.328 4.798 4.470 0.000 0.000 0.302 125 S C -0.030 174.224 174.600 -0.576 0.000 1.115 125 S CA -0.580 57.401 58.200 -0.364 0.000 1.095 125 S CB 0.517 63.485 63.200 -0.387 0.000 0.987 125 S HN 0.185 nan 8.310 nan 0.000 0.474 126 V N 5.240 124.851 119.914 -0.505 0.000 2.350 126 V HA 0.390 4.510 4.120 0.000 0.000 0.276 126 V C -1.120 174.748 176.094 -0.376 0.000 1.028 126 V CA -0.592 61.484 62.300 -0.374 0.000 0.860 126 V CB -0.096 31.606 31.823 -0.201 0.000 0.990 126 V HN 0.732 nan 8.190 nan 0.000 0.453 127 Y N 6.331 126.653 120.300 0.038 0.000 2.409 127 Y HA 0.586 5.136 4.550 0.000 0.000 0.339 127 Y C -2.043 173.896 175.900 0.065 0.000 1.033 127 Y CA -3.224 54.905 58.100 0.048 0.000 1.094 127 Y CB 1.559 40.049 38.460 0.049 0.000 1.210 127 Y HN 0.405 nan 8.280 nan 0.000 0.456 128 P HA 0.293 nan 4.420 nan 0.000 0.276 128 P C -1.047 176.360 177.300 0.178 0.000 1.244 128 P CA -0.237 62.978 63.100 0.192 0.000 0.801 128 P CB 1.594 33.401 31.700 0.177 0.000 1.006 129 L N 1.413 122.735 121.223 0.164 0.000 2.442 129 L HA 0.603 4.943 4.340 0.000 0.000 0.261 129 L C 0.002 176.915 176.870 0.072 0.000 1.000 129 L CA -0.589 54.322 54.840 0.118 0.000 0.882 129 L CB 1.448 43.580 42.059 0.121 0.000 1.207 129 L HN 0.398 nan 8.230 nan 0.000 0.443 130 A N 3.938 126.808 122.820 0.084 0.000 2.355 130 A HA 0.954 5.274 4.320 0.000 0.000 0.324 130 A C -2.556 175.075 177.584 0.078 0.000 1.117 130 A CA -1.480 50.606 52.037 0.081 0.000 0.785 130 A CB 0.985 20.119 19.000 0.223 0.000 1.254 130 A HN 0.410 nan 8.150 nan 0.000 0.453 131 P HA 0.316 nan 4.420 nan 0.000 0.268 131 P C 0.548 177.904 177.300 0.092 0.000 1.208 131 P CA 0.228 63.370 63.100 0.069 0.000 0.777 131 P CB 0.553 32.298 31.700 0.074 0.000 0.875 132 G N -0.004 108.834 108.800 0.063 0.000 2.572 132 G HA2 0.134 4.094 3.960 0.000 0.000 0.261 132 G HA3 0.134 4.094 3.960 0.000 0.000 0.261 132 G C 1.075 176.012 174.900 0.061 0.000 1.197 132 G CA -0.272 44.862 45.100 0.057 0.000 0.870 132 G HN 0.453 nan 8.290 nan 0.000 0.548 133 S N -0.323 115.408 115.700 0.051 0.000 2.507 133 S HA 0.015 4.485 4.470 0.000 0.000 0.235 133 S C 2.211 176.834 174.600 0.038 0.000 0.988 133 S CA 1.367 59.595 58.200 0.046 0.000 0.944 133 S CB -0.243 62.978 63.200 0.035 0.000 0.762 133 S HN 0.817 nan 8.310 nan 0.000 0.526 134 A N 0.189 123.029 122.820 0.034 0.000 2.220 134 A HA 0.693 5.013 4.320 0.000 0.000 0.211 134 A C 0.965 178.566 177.584 0.029 0.000 1.176 134 A CA 0.381 52.434 52.037 0.027 0.000 0.834 134 A CB -0.325 18.687 19.000 0.021 0.000 0.868 134 A HN 0.569 nan 8.150 nan 0.000 0.488 135 A N 0.210 123.052 122.820 0.036 0.000 2.451 135 A HA 0.526 4.846 4.320 0.000 0.000 0.266 135 A C 0.527 178.134 177.584 0.040 0.000 1.119 135 A CA 0.552 52.611 52.037 0.035 0.000 0.786 135 A CB -0.455 18.569 19.000 0.039 0.000 1.061 135 A HN 0.905 nan 8.150 nan 0.000 0.503 136 Q N 1.212 121.031 119.800 0.031 0.000 2.259 136 Q HA 0.609 4.949 4.340 0.000 0.000 0.246 136 Q C 0.367 176.387 176.000 0.033 0.000 0.920 136 Q CA -0.054 55.767 55.803 0.031 0.000 0.895 136 Q CB 0.580 29.332 28.738 0.023 0.000 1.220 136 Q HN 1.649 nan 8.270 nan 0.000 0.439 137 T N -2.457 112.120 114.554 0.038 0.000 2.932 137 T HA 0.799 5.149 4.350 0.000 0.000 0.289 137 T C 0.371 175.088 174.700 0.029 0.000 1.039 137 T CA 0.277 62.401 62.100 0.039 0.000 1.024 137 T CB 1.085 69.991 68.868 0.062 0.000 1.090 137 T HN 1.187 nan 8.240 nan 0.000 0.496 138 N N 0.200 118.913 118.700 0.022 0.000 3.084 138 N HA 0.503 5.243 4.740 0.000 0.000 0.336 138 N C 1.576 177.098 175.510 0.019 0.000 1.391 138 N CA -0.108 52.952 53.050 0.017 0.000 0.712 138 N CB -0.086 38.407 38.487 0.010 0.000 1.248 138 N HN 0.983 nan 8.380 nan 0.000 0.545 139 S N -1.155 114.552 115.700 0.012 0.000 2.515 139 S HA 0.152 4.622 4.470 0.000 0.000 0.231 139 S C 0.382 174.987 174.600 0.009 0.000 0.987 139 S CA 0.806 59.014 58.200 0.012 0.000 0.936 139 S CB -0.298 62.906 63.200 0.007 0.000 0.766 139 S HN 0.564 nan 8.310 nan 0.000 0.528 140 M N 1.143 120.744 119.600 0.002 0.000 2.572 140 M HA 0.609 5.089 4.480 0.000 0.000 0.299 140 M C -0.998 175.290 176.300 -0.020 0.000 1.205 140 M CA -0.948 54.343 55.300 -0.015 0.000 0.876 140 M CB 1.816 34.397 32.600 -0.031 0.000 1.728 140 M HN 0.002 nan 8.290 nan 0.000 0.458 141 V N 1.194 121.077 119.914 -0.051 0.000 2.735 141 V HA 0.726 4.846 4.120 0.000 0.000 0.310 141 V C -0.920 175.065 176.094 -0.183 0.000 1.061 141 V CA -0.112 62.136 62.300 -0.087 0.000 0.913 141 V CB 2.356 34.145 31.823 -0.057 0.000 1.005 141 V HN 0.944 nan 8.190 nan 0.000 0.428 142 T N 8.040 122.486 114.554 -0.180 0.000 2.771 142 T HA 0.665 5.015 4.350 0.000 0.000 0.281 142 T C -0.378 174.160 174.700 -0.270 0.000 0.982 142 T CA -0.149 61.827 62.100 -0.207 0.000 0.978 142 T CB 0.856 69.662 68.868 -0.104 0.000 0.930 142 T HN 0.552 nan 8.240 nan 0.000 0.447 143 L N 1.694 122.699 121.223 -0.364 0.000 2.235 143 L HA 1.002 5.342 4.340 0.000 0.000 0.260 143 L C 0.651 177.393 176.870 -0.214 0.000 1.025 143 L CA -1.028 53.605 54.840 -0.345 0.000 0.836 143 L CB 2.091 43.826 42.059 -0.540 0.000 1.395 143 L HN 0.828 nan 8.230 nan 0.000 0.443 144 G N -0.903 107.906 108.800 0.015 0.000 2.430 144 G HA2 0.507 4.467 3.960 0.000 0.000 0.300 144 G HA3 0.507 4.467 3.960 0.000 0.000 0.300 144 G C -1.939 173.220 174.900 0.432 0.000 1.330 144 G CA -0.224 45.047 45.100 0.284 0.000 0.813 144 G HN 0.925 nan 8.290 nan 0.000 0.487 145 C N -1.050 118.496 119.300 0.411 0.000 2.686 145 C HA 0.820 5.280 4.460 0.000 0.000 0.318 145 C C -0.773 174.332 174.990 0.192 0.000 1.160 145 C CA -1.103 58.056 59.018 0.234 0.000 1.396 145 C CB 0.556 28.341 27.740 0.075 0.000 1.924 145 C HN 1.069 nan 8.230 nan 0.000 0.471 146 L N 3.863 125.192 121.223 0.178 0.000 2.275 146 L HA 0.759 5.099 4.340 0.000 0.000 0.288 146 L C -0.438 176.499 176.870 0.111 0.000 1.046 146 L CA -0.085 54.865 54.840 0.184 0.000 0.805 146 L CB 1.378 43.589 42.059 0.254 0.000 1.193 146 L HN 0.730 nan 8.230 nan 0.000 0.426 147 V N 6.212 126.198 119.914 0.121 0.000 2.304 147 V HA 0.483 4.603 4.120 0.000 0.000 0.278 147 V C -0.185 176.036 176.094 0.213 0.000 1.018 147 V CA -0.655 61.700 62.300 0.091 0.000 0.814 147 V CB 0.705 32.570 31.823 0.070 0.000 1.021 147 V HN 0.856 nan 8.190 nan 0.000 0.440 148 K N 2.170 122.659 120.400 0.148 0.000 2.444 148 K HA 0.841 5.161 4.320 0.000 0.000 0.252 148 K C 0.482 177.155 176.600 0.121 0.000 0.993 148 K CA -0.359 56.022 56.287 0.157 0.000 0.847 148 K CB 2.208 34.799 32.500 0.152 0.000 1.340 148 K HN 0.883 nan 8.250 nan 0.000 0.446 149 G N 0.973 109.805 108.800 0.053 0.000 2.225 149 G HA2 -0.268 3.692 3.960 0.000 0.000 0.264 149 G HA3 -0.268 3.692 3.960 0.000 0.000 0.264 149 G C -0.676 174.275 174.900 0.086 0.000 1.060 149 G CA 0.901 46.025 45.100 0.039 0.000 0.833 149 G HN 0.772 nan 8.290 nan 0.000 0.498 150 Y N -1.994 118.341 120.300 0.059 0.000 2.528 150 Y HA 0.887 5.437 4.550 0.000 0.000 0.335 150 Y C -0.558 175.512 175.900 0.282 0.000 1.093 150 Y CA -3.338 54.764 58.100 0.003 0.000 1.134 150 Y CB 1.551 39.850 38.460 -0.267 0.000 1.253 150 Y HN 0.498 nan 8.280 nan 0.000 0.478 151 F N 3.476 123.625 119.950 0.330 0.000 2.669 151 F HA 0.576 5.103 4.527 0.000 0.000 0.315 151 F C -3.060 173.011 175.800 0.451 0.000 1.109 151 F CA -1.798 56.442 58.000 0.400 0.000 1.028 151 F CB 2.197 41.325 39.000 0.213 0.000 1.287 151 F HN 0.491 nan 8.300 nan 0.000 0.452 152 P HA 0.265 nan 4.420 nan 0.000 0.310 152 P C -0.952 176.278 177.300 -0.116 0.000 1.309 152 P CA -0.272 62.331 63.100 -0.828 0.000 0.769 152 P CB 1.250 32.367 31.700 -0.972 0.000 1.327 153 E N 0.219 120.223 120.200 -0.326 0.000 2.408 153 E HA 0.205 4.555 4.350 0.000 0.000 0.259 153 E C -1.789 174.727 176.600 -0.140 0.000 1.110 153 E CA -0.816 55.459 56.400 -0.209 0.000 0.929 153 E CB -0.106 29.346 29.700 -0.414 0.000 0.971 153 E HN 0.435 nan 8.360 nan 0.000 0.438 154 P HA 0.383 nan 4.420 nan 0.000 0.321 154 P C -1.110 176.129 177.300 -0.102 0.000 1.277 154 P CA -0.565 62.483 63.100 -0.086 0.000 0.839 154 P CB 1.471 33.115 31.700 -0.094 0.000 1.352 155 V N -4.679 115.130 119.914 -0.176 0.000 2.841 155 V HA 0.711 4.831 4.120 0.000 0.000 0.310 155 V C -0.706 175.301 176.094 -0.146 0.000 1.090 155 V CA -0.502 61.660 62.300 -0.231 0.000 0.930 155 V CB 1.387 32.900 31.823 -0.517 0.000 1.014 155 V HN 0.446 nan 8.190 nan 0.000 0.425 156 T N 3.395 117.875 114.554 -0.124 0.000 2.770 156 T HA 0.658 5.008 4.350 0.000 0.000 0.283 156 T C -0.394 174.236 174.700 -0.115 0.000 0.988 156 T CA -0.341 61.703 62.100 -0.093 0.000 0.957 156 T CB 1.370 70.194 68.868 -0.074 0.000 0.930 156 T HN 0.740 nan 8.240 nan 0.000 0.443 157 V N 4.550 124.402 119.914 -0.105 0.000 2.417 157 V HA 0.705 4.825 4.120 0.000 0.000 0.291 157 V C 0.502 176.501 176.094 -0.159 0.000 1.024 157 V CA -0.777 61.424 62.300 -0.165 0.000 0.861 157 V CB 1.482 33.224 31.823 -0.134 0.000 0.985 157 V HN 1.087 nan 8.190 nan 0.000 0.436 158 T N 0.339 114.738 114.554 -0.257 0.000 2.916 158 T HA 0.717 5.067 4.350 0.000 0.000 0.292 158 T C -1.380 173.100 174.700 -0.367 0.000 1.064 158 T CA -0.748 61.252 62.100 -0.166 0.000 1.011 158 T CB 1.811 70.631 68.868 -0.080 0.000 1.152 158 T HN 0.438 nan 8.240 nan 0.000 0.510 159 W N 0.951 122.234 121.300 -0.028 0.000 2.532 159 W HA 0.565 5.225 4.660 0.000 0.000 0.321 159 W C -0.054 176.457 176.519 -0.014 0.000 1.037 159 W CA -0.342 56.989 57.345 -0.023 0.000 1.220 159 W CB 0.863 30.301 29.460 -0.036 0.000 1.361 159 W HN 0.807 nan 8.180 nan 0.000 0.468 160 N N 2.112 120.913 118.700 0.168 0.000 2.727 160 N HA -0.233 4.507 4.740 0.000 0.000 0.251 160 N C 0.235 175.779 175.510 0.058 0.000 1.040 160 N CA 1.518 54.635 53.050 0.112 0.000 0.712 160 N CB -1.621 36.948 38.487 0.137 0.000 0.912 160 N HN 0.540 nan 8.380 nan 0.000 0.545 161 S N -2.707 113.001 115.700 0.013 0.000 3.445 161 S HA -0.186 4.284 4.470 0.000 0.000 0.319 161 S C 1.419 176.024 174.600 0.008 0.000 1.209 161 S CA 1.923 60.120 58.200 -0.004 0.000 0.934 161 S CB -1.484 61.718 63.200 0.002 0.000 0.999 161 S HN 1.700 nan 8.310 nan 0.000 0.582 162 G N -0.445 108.372 108.800 0.029 0.000 2.213 162 G HA2 -0.331 3.630 3.960 0.000 0.000 0.236 162 G HA3 -0.331 3.630 3.960 0.000 0.000 0.236 162 G C 0.931 175.859 174.900 0.046 0.000 0.991 162 G CA 0.869 45.990 45.100 0.036 0.000 0.629 162 G HN 1.606 nan 8.290 nan 0.000 0.517 163 S N -0.915 114.815 115.700 0.050 0.000 2.447 163 S HA 0.333 4.803 4.470 0.000 0.000 0.233 163 S C 0.994 175.624 174.600 0.050 0.000 1.006 163 S CA 1.233 59.460 58.200 0.044 0.000 0.957 163 S CB 0.230 63.455 63.200 0.042 0.000 0.773 163 S HN 1.079 nan 8.310 nan 0.000 0.507 164 L N 1.932 123.204 121.223 0.082 0.000 2.272 164 L HA 0.594 4.934 4.340 0.000 0.000 0.284 164 L C 0.795 177.708 176.870 0.072 0.000 1.045 164 L CA -0.090 54.794 54.840 0.073 0.000 0.842 164 L CB 1.231 43.359 42.059 0.115 0.000 1.224 164 L HN 0.196 nan 8.230 nan 0.000 0.430 165 S N 1.639 117.349 115.700 0.017 0.000 2.691 165 S HA 0.243 4.713 4.470 0.000 0.000 0.241 165 S C 0.706 175.271 174.600 -0.058 0.000 1.077 165 S CA 0.147 58.348 58.200 0.001 0.000 0.900 165 S CB 0.190 63.391 63.200 0.002 0.000 0.805 165 S HN 0.628 nan 8.310 nan 0.000 0.529 166 S N 1.013 116.671 115.700 -0.070 0.000 2.560 166 S HA 0.458 4.928 4.470 0.000 0.000 0.284 166 S C 0.984 175.481 174.600 -0.173 0.000 1.327 166 S CA 0.543 58.680 58.200 -0.104 0.000 1.055 166 S CB 0.602 63.757 63.200 -0.075 0.000 0.868 166 S HN 1.125 nan 8.310 nan 0.000 0.506 167 G N 1.203 109.867 108.800 -0.227 0.000 2.147 167 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 167 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 167 G C -0.126 174.487 174.900 -0.478 0.000 1.005 167 G CA 0.011 44.917 45.100 -0.323 0.000 0.713 167 G HN 0.690 nan 8.290 nan 0.000 0.515 168 V N 1.872 121.503 119.914 -0.471 0.000 2.459 168 V HA 0.661 4.781 4.120 0.000 0.000 0.295 168 V C -0.231 175.576 176.094 -0.477 0.000 1.029 168 V CA -0.964 61.081 62.300 -0.426 0.000 0.874 168 V CB 1.745 33.467 31.823 -0.169 0.000 0.985 168 V HN 0.367 nan 8.190 nan 0.000 0.438 169 H N 2.004 120.978 119.070 -0.160 0.000 2.744 169 H HA 0.466 5.022 4.556 0.000 0.000 0.339 169 H C -0.606 174.521 175.328 -0.336 0.000 1.004 169 H CA -0.477 55.394 56.048 -0.296 0.000 1.257 169 H CB 2.117 31.609 29.762 -0.450 0.000 1.552 169 H HN 0.526 nan 8.280 nan 0.000 0.522 170 T N 4.790 119.246 114.554 -0.162 0.000 2.772 170 T HA 0.329 4.679 4.350 0.000 0.000 0.288 170 T C 0.223 174.814 174.700 -0.182 0.000 0.994 170 T CA -0.551 61.501 62.100 -0.080 0.000 0.951 170 T CB 0.198 69.091 68.868 0.041 0.000 0.933 170 T HN 0.165 nan 8.240 nan 0.000 0.447 171 F N 3.439 123.458 119.950 0.115 0.000 2.418 171 F HA 0.384 4.911 4.527 0.000 0.000 0.341 171 F C -1.674 174.177 175.800 0.086 0.000 1.120 171 F CA -2.328 55.724 58.000 0.086 0.000 1.232 171 F CB -0.112 38.934 39.000 0.078 0.000 1.175 171 F HN 0.322 nan 8.300 nan 0.000 0.569 172 P HA 0.144 nan 4.420 nan 0.000 0.268 172 P C -0.834 176.585 177.300 0.199 0.000 1.205 172 P CA -0.177 63.026 63.100 0.173 0.000 0.771 172 P CB 0.506 32.289 31.700 0.138 0.000 0.858 173 A N 2.754 125.686 122.820 0.186 0.000 2.425 173 A HA 0.444 4.764 4.320 0.000 0.000 0.242 173 A C 0.053 177.777 177.584 0.233 0.000 1.077 173 A CA -0.183 51.993 52.037 0.231 0.000 0.781 173 A CB -0.038 19.109 19.000 0.245 0.000 1.020 173 A HN 0.463 nan 8.150 nan 0.000 0.494 174 V N 0.362 120.399 119.914 0.204 0.000 2.495 174 V HA 0.708 4.828 4.120 0.000 0.000 0.298 174 V C -0.521 175.599 176.094 0.043 0.000 1.031 174 V CA -0.945 61.429 62.300 0.123 0.000 0.871 174 V CB 1.109 32.966 31.823 0.057 0.000 0.988 174 V HN 0.887 nan 8.190 nan 0.000 0.432 175 L N 3.836 125.026 121.223 -0.055 0.000 2.289 175 L HA 0.721 5.061 4.340 0.000 0.000 0.285 175 L C -0.277 176.466 176.870 -0.211 0.000 1.049 175 L CA 0.366 55.001 54.840 -0.343 0.000 0.804 175 L CB 1.221 43.021 42.059 -0.432 0.000 1.195 175 L HN 1.042 nan 8.230 nan 0.000 0.428 176 Q N 3.287 122.945 119.800 -0.236 0.000 2.313 176 Q HA 0.271 4.611 4.340 0.000 0.000 0.255 176 Q C -0.428 175.476 176.000 -0.160 0.000 0.944 176 Q CA -0.046 55.666 55.803 -0.151 0.000 0.881 176 Q CB 1.397 30.076 28.738 -0.098 0.000 1.375 176 Q HN 0.819 nan 8.270 nan 0.000 0.422 177 S N 3.903 119.517 115.700 -0.143 0.000 3.783 177 S HA -0.167 4.303 4.470 0.000 0.000 0.360 177 S C -0.444 174.040 174.600 -0.193 0.000 1.006 177 S CA 1.473 59.590 58.200 -0.139 0.000 1.115 177 S CB -1.488 61.651 63.200 -0.103 0.000 0.893 177 S HN 1.055 nan 8.310 nan 0.000 0.475 178 D N -0.968 119.278 120.400 -0.257 0.000 2.945 178 D HA -0.181 4.459 4.640 0.000 0.000 0.225 178 D C -0.259 175.810 176.300 -0.385 0.000 1.158 178 D CA 1.701 55.463 54.000 -0.397 0.000 0.805 178 D CB -1.065 39.481 40.800 -0.422 0.000 1.098 178 D HN 0.713 nan 8.370 nan 0.000 0.426 179 L N -0.405 120.643 121.223 -0.291 0.000 2.472 179 L HA 0.503 4.843 4.340 0.000 0.000 0.260 179 L C -0.516 176.149 176.870 -0.340 0.000 0.963 179 L CA -1.120 53.608 54.840 -0.187 0.000 0.829 179 L CB 1.476 43.466 42.059 -0.116 0.000 1.348 179 L HN -0.140 nan 8.230 nan 0.000 0.408 180 Y N 0.306 120.398 120.300 -0.345 0.000 2.376 180 Y HA 0.647 5.197 4.550 0.000 0.000 0.325 180 Y C 0.331 175.871 175.900 -0.600 0.000 1.199 180 Y CA -0.285 57.471 58.100 -0.574 0.000 1.206 180 Y CB 2.256 40.132 38.460 -0.973 0.000 1.229 180 Y HN 0.379 nan 8.280 nan 0.000 0.480 181 T N 3.944 118.445 114.554 -0.088 0.000 2.993 181 T HA 0.649 4.999 4.350 0.000 0.000 0.312 181 T C -1.630 173.178 174.700 0.180 0.000 1.115 181 T CA -0.704 61.435 62.100 0.066 0.000 1.027 181 T CB 1.229 70.128 68.868 0.051 0.000 1.116 181 T HN 0.496 nan 8.240 nan 0.000 0.464 182 L N -0.383 120.996 121.223 0.259 0.000 2.568 182 L HA 1.015 5.355 4.340 0.000 0.000 0.257 182 L C -0.910 176.106 176.870 0.244 0.000 1.024 182 L CA -0.720 54.275 54.840 0.258 0.000 0.854 182 L CB 1.665 43.905 42.059 0.301 0.000 1.460 182 L HN 0.507 nan 8.230 nan 0.000 0.409 183 S N -0.168 115.708 115.700 0.294 0.000 2.599 183 S HA 0.853 5.323 4.470 0.000 0.000 0.287 183 S C -1.125 173.746 174.600 0.451 0.000 1.105 183 S CA -0.596 57.794 58.200 0.317 0.000 0.899 183 S CB 1.826 65.176 63.200 0.249 0.000 1.100 183 S HN 0.912 nan 8.310 nan 0.000 0.482 184 S N 0.969 116.908 115.700 0.399 0.000 2.526 184 S HA 0.735 5.205 4.470 0.000 0.000 0.293 184 S C -0.886 173.981 174.600 0.445 0.000 1.092 184 S CA -0.481 57.968 58.200 0.415 0.000 0.980 184 S CB 1.465 64.926 63.200 0.434 0.000 1.048 184 S HN 0.638 nan 8.310 nan 0.000 0.483 185 S N 2.901 118.760 115.700 0.266 0.000 2.503 185 S HA 0.807 5.277 4.470 0.000 0.000 0.301 185 S C -1.218 173.201 174.600 -0.302 0.000 1.087 185 S CA -0.534 57.707 58.200 0.068 0.000 1.042 185 S CB 1.421 64.745 63.200 0.207 0.000 1.043 185 S HN 0.874 nan 8.310 nan 0.000 0.489 186 V N 3.951 123.514 119.914 -0.585 0.000 2.760 186 V HA 0.739 4.859 4.120 0.000 0.000 0.309 186 V C -1.029 174.742 176.094 -0.539 0.000 1.077 186 V CA -0.148 61.658 62.300 -0.823 0.000 0.910 186 V CB 2.340 33.162 31.823 -1.667 0.000 1.008 186 V HN 1.022 nan 8.190 nan 0.000 0.424 187 T N 6.002 120.314 114.554 -0.403 0.000 2.812 187 T HA 0.718 5.068 4.350 0.000 0.000 0.282 187 T C -0.615 173.947 174.700 -0.230 0.000 0.990 187 T CA -0.332 61.603 62.100 -0.275 0.000 0.960 187 T CB 1.396 70.156 68.868 -0.181 0.000 0.948 187 T HN 1.113 nan 8.240 nan 0.000 0.438 188 V N 1.228 121.027 119.914 -0.192 0.000 3.102 188 V HA 0.801 4.921 4.120 0.000 0.000 0.312 188 V C -3.146 172.915 176.094 -0.055 0.000 1.135 188 V CA -3.474 58.757 62.300 -0.115 0.000 1.022 188 V CB 1.692 33.456 31.823 -0.099 0.000 1.056 188 V HN 0.460 nan 8.190 nan 0.000 0.436 189 P HA 0.137 nan 4.420 nan 0.000 0.264 189 P C 1.060 178.391 177.300 0.051 0.000 1.193 189 P CA 0.712 63.819 63.100 0.012 0.000 0.763 189 P CB 0.864 32.574 31.700 0.017 0.000 0.810 190 S N 1.730 117.463 115.700 0.055 0.000 2.419 190 S HA -0.190 4.280 4.470 0.000 0.000 0.235 190 S C 1.719 176.394 174.600 0.126 0.000 1.019 190 S CA 1.587 59.851 58.200 0.107 0.000 0.982 190 S CB -1.226 62.024 63.200 0.082 0.000 0.789 190 S HN 0.515 nan 8.310 nan 0.000 0.490 191 S N 1.693 117.441 115.700 0.080 0.000 2.522 191 S HA 0.025 4.495 4.470 0.000 0.000 0.227 191 S C 1.767 176.410 174.600 0.071 0.000 0.986 191 S CA 0.638 58.876 58.200 0.063 0.000 0.929 191 S CB -0.566 62.657 63.200 0.039 0.000 0.769 191 S HN 0.773 nan 8.310 nan 0.000 0.529 192 S N -1.220 114.541 115.700 0.102 0.000 2.517 192 S HA 0.222 4.692 4.470 0.000 0.000 0.214 192 S C -0.132 174.577 174.600 0.182 0.000 0.991 192 S CA -0.771 57.494 58.200 0.108 0.000 0.906 192 S CB -0.418 62.836 63.200 0.090 0.000 0.789 192 S HN 0.727 nan 8.310 nan 0.000 0.513 193 W N 3.009 124.308 121.300 -0.001 0.000 2.736 193 W HA 0.599 5.259 4.660 0.000 0.000 0.335 193 W C -2.585 173.939 176.519 0.008 0.000 1.059 193 W CA -2.064 55.284 57.345 0.005 0.000 1.226 193 W CB 1.866 31.325 29.460 -0.000 0.000 1.416 193 W HN -0.142 nan 8.180 nan 0.000 0.505 194 P HA -0.013 nan 4.420 nan 0.000 0.257 194 P C 1.063 178.193 177.300 -0.283 0.000 1.325 194 P CA 0.737 63.295 63.100 -0.902 0.000 0.850 194 P CB 0.175 31.192 31.700 -1.139 0.000 1.324 195 S N 0.219 115.836 115.700 -0.138 0.000 2.359 195 S HA -0.153 4.317 4.470 0.000 0.000 0.224 195 S C 0.828 175.424 174.600 -0.006 0.000 1.035 195 S CA 0.847 59.012 58.200 -0.058 0.000 1.018 195 S CB -0.887 62.299 63.200 -0.023 0.000 0.876 195 S HN 0.292 nan 8.310 nan 0.000 0.448 196 E N 1.637 121.866 120.200 0.049 0.000 2.134 196 E HA 0.353 4.703 4.350 0.000 0.000 0.278 196 E C -0.572 176.117 176.600 0.148 0.000 0.959 196 E CA -0.353 56.098 56.400 0.084 0.000 0.783 196 E CB 1.400 31.153 29.700 0.089 0.000 1.095 196 E HN 0.219 nan 8.360 nan 0.000 0.399 197 T N 1.856 116.486 114.554 0.127 0.000 2.937 197 T HA 0.100 4.450 4.350 0.000 0.000 0.316 197 T C -0.392 174.447 174.700 0.232 0.000 1.079 197 T CA -0.113 62.093 62.100 0.177 0.000 1.131 197 T CB 0.312 69.252 68.868 0.120 0.000 1.000 197 T HN 0.149 nan 8.240 nan 0.000 0.549 198 V N 4.939 125.036 119.914 0.305 0.000 2.524 198 V HA 0.479 4.599 4.120 0.000 0.000 0.297 198 V C -0.099 176.191 176.094 0.327 0.000 1.035 198 V CA -0.718 61.761 62.300 0.299 0.000 0.867 198 V CB 2.167 34.123 31.823 0.222 0.000 1.004 198 V HN 1.068 nan 8.190 nan 0.000 0.426 199 T N 3.436 118.168 114.554 0.296 0.000 2.893 199 T HA 0.474 4.824 4.350 0.000 0.000 0.293 199 T C -0.405 174.280 174.700 -0.026 0.000 1.027 199 T CA -0.477 61.718 62.100 0.159 0.000 0.988 199 T CB 1.622 70.534 68.868 0.074 0.000 1.043 199 T HN 0.939 nan 8.240 nan 0.000 0.461 200 C N 2.481 121.560 119.300 -0.368 0.000 2.376 200 C HA 0.820 5.280 4.460 0.000 0.000 0.335 200 C C -0.368 174.331 174.990 -0.485 0.000 1.229 200 C CA -1.085 57.376 59.018 -0.927 0.000 1.867 200 C CB -0.656 26.199 27.740 -1.475 0.000 2.319 200 C HN 0.905 nan 8.230 nan 0.000 0.515 201 N N 1.804 120.237 118.700 -0.445 0.000 2.417 201 N HA 0.605 5.345 4.740 0.000 0.000 0.274 201 N C -1.213 174.142 175.510 -0.258 0.000 0.987 201 N CA -0.548 52.346 53.050 -0.261 0.000 0.912 201 N CB 1.910 40.291 38.487 -0.176 0.000 1.177 201 N HN 0.631 nan 8.380 nan 0.000 0.490 202 V N 1.146 120.937 119.914 -0.204 0.000 2.378 202 V HA 0.748 4.868 4.120 0.000 0.000 0.288 202 V C -0.230 175.783 176.094 -0.134 0.000 1.016 202 V CA -0.843 61.346 62.300 -0.185 0.000 0.840 202 V CB 1.056 32.763 31.823 -0.194 0.000 0.994 202 V HN 0.823 nan 8.190 nan 0.000 0.431 203 A N 3.479 126.227 122.820 -0.120 0.000 2.304 203 A HA 0.655 4.975 4.320 0.000 0.000 0.323 203 A C -0.392 177.160 177.584 -0.053 0.000 1.195 203 A CA -0.447 51.543 52.037 -0.079 0.000 0.826 203 A CB 0.476 19.430 19.000 -0.077 0.000 1.184 203 A HN 0.971 nan 8.150 nan 0.000 0.496 204 H N 4.540 123.521 119.070 -0.149 0.000 2.675 204 H HA 0.265 4.821 4.556 0.000 0.000 0.258 204 H C -2.248 173.020 175.328 -0.100 0.000 1.271 204 H CA -1.863 54.088 56.048 -0.161 0.000 1.462 204 H CB 1.420 31.086 29.762 -0.160 0.000 1.467 204 H HN 0.390 nan 8.280 nan 0.000 0.501 205 P HA -0.227 nan 4.420 nan 0.000 0.217 205 P C 1.429 178.546 177.300 -0.304 0.000 1.158 205 P CA 2.251 65.209 63.100 -0.237 0.000 0.887 205 P CB 0.184 31.773 31.700 -0.186 0.000 0.792 206 A N -0.454 122.048 122.820 -0.529 0.000 2.024 206 A HA -0.180 4.140 4.320 0.000 0.000 0.220 206 A C 2.081 179.526 177.584 -0.232 0.000 1.164 206 A CA 2.303 54.106 52.037 -0.391 0.000 0.643 206 A CB -1.294 17.447 19.000 -0.432 0.000 0.806 206 A HN 0.384 nan 8.150 nan 0.000 0.451 207 S N -2.637 112.922 115.700 -0.235 0.000 2.578 207 S HA 0.302 4.772 4.470 0.000 0.000 0.231 207 S C 0.545 175.147 174.600 0.004 0.000 0.994 207 S CA 0.706 58.919 58.200 0.021 0.000 0.956 207 S CB -0.174 63.179 63.200 0.254 0.000 0.870 207 S HN 0.722 nan 8.310 nan 0.000 0.494 208 S N 1.484 117.152 115.700 -0.054 0.000 3.581 208 S HA -0.138 4.332 4.470 0.000 0.000 0.354 208 S C 0.344 174.938 174.600 -0.010 0.000 1.059 208 S CA 1.057 59.236 58.200 -0.035 0.000 1.060 208 S CB -2.499 60.688 63.200 -0.021 0.000 0.908 208 S HN 1.168 nan 8.310 nan 0.000 0.475 209 T N -1.553 113.006 114.554 0.007 0.000 2.887 209 T HA 0.747 5.097 4.350 0.000 0.000 0.288 209 T C -0.893 173.804 174.700 -0.005 0.000 1.021 209 T CA -0.893 61.215 62.100 0.013 0.000 1.000 209 T CB 2.532 71.423 68.868 0.039 0.000 1.034 209 T HN 0.307 nan 8.240 nan 0.000 0.467 210 K N 1.860 122.246 120.400 -0.023 0.000 2.615 210 K HA 0.574 4.894 4.320 0.000 0.000 0.249 210 K C -1.229 175.340 176.600 -0.051 0.000 0.977 210 K CA -0.817 55.443 56.287 -0.045 0.000 0.833 210 K CB 1.848 34.320 32.500 -0.047 0.000 1.208 210 K HN 0.799 nan 8.250 nan 0.000 0.443 211 V N -0.394 119.478 119.914 -0.071 0.000 3.001 211 V HA 0.678 4.798 4.120 0.000 0.000 0.314 211 V C -1.076 174.963 176.094 -0.091 0.000 1.099 211 V CA -0.730 61.528 62.300 -0.070 0.000 0.989 211 V CB 2.022 33.803 31.823 -0.071 0.000 1.040 211 V HN 0.683 nan 8.190 nan 0.000 0.434 212 D N 1.680 122.036 120.400 -0.073 0.000 2.340 212 D HA 0.655 5.295 4.640 0.000 0.000 0.240 212 D C -1.012 175.251 176.300 -0.062 0.000 1.001 212 D CA -0.388 53.563 54.000 -0.082 0.000 0.888 212 D CB 2.397 43.164 40.800 -0.054 0.000 1.310 212 D HN 0.715 nan 8.370 nan 0.000 0.474 213 K N 1.274 121.633 120.400 -0.069 0.000 2.668 213 K HA 0.178 4.498 4.320 0.000 0.000 0.246 213 K C -0.913 175.703 176.600 0.027 0.000 0.976 213 K CA -0.634 55.641 56.287 -0.019 0.000 0.902 213 K CB 1.157 33.638 32.500 -0.031 0.000 1.172 213 K HN 0.187 nan 8.250 nan 0.000 0.452 214 K N 4.803 125.244 120.400 0.068 0.000 2.326 214 K HA 0.213 4.533 4.320 0.000 0.000 0.275 214 K C -0.378 176.332 176.600 0.183 0.000 1.018 214 K CA -0.406 55.956 56.287 0.125 0.000 0.962 214 K CB 0.506 33.072 32.500 0.110 0.000 0.953 214 K HN 0.534 nan 8.250 nan 0.000 0.475 215 I N 6.522 127.256 120.570 0.273 0.000 2.306 215 I HA 0.123 4.293 4.170 0.000 0.000 0.288 215 I C 0.046 176.471 176.117 0.512 0.000 1.036 215 I CA -0.587 60.916 61.300 0.339 0.000 1.221 215 I CB 0.423 38.606 38.000 0.305 0.000 1.385 215 I HN 0.364 nan 8.210 nan 0.000 0.472 216 V N 5.870 126.017 119.914 0.389 0.000 2.919 216 V HA 0.735 4.855 4.120 0.000 0.000 0.316 216 V C -2.382 173.912 176.094 0.334 0.000 1.077 216 V CA -2.046 60.438 62.300 0.306 0.000 0.977 216 V CB 1.531 33.426 31.823 0.119 0.000 1.039 216 V HN 0.507 nan 8.190 nan 0.000 0.441 217 P HA 0.202 nan 4.420 nan 0.000 0.268 217 P C -0.519 176.849 177.300 0.114 0.000 1.208 217 P CA -0.195 62.986 63.100 0.135 0.000 0.777 217 P CB 0.525 32.128 31.700 -0.161 0.000 0.875 218 R N 1.769 122.348 120.500 0.132 0.000 2.590 218 R HA 0.066 4.406 4.340 0.000 0.000 0.274 218 R C 1.054 177.384 176.300 0.049 0.000 1.061 218 R CA -0.302 55.851 56.100 0.088 0.000 1.081 218 R CB 0.059 30.411 30.300 0.086 0.000 0.984 218 R HN 0.590 nan 8.270 nan 0.000 0.448 219 D N 0.000 120.423 120.400 0.038 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.013 54.000 0.021 0.000 0.868 219 D CB 0.000 40.812 40.800 0.020 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683