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 1ngx_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPKF MSTSVGDRVS ITcKASQNVG TAVAWYQQKP GQSPKLLIYS DATA SEQUENCE ASNRYTGVPD RFTGSGSGTD FTLTISNMQS EDLADYFcQQ YSSYPLTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.600 176.600 -0.001 0.000 1.382 1 E CA 0.000 56.405 56.400 0.009 0.000 0.976 1 E CB 0.000 29.706 29.700 0.010 0.000 0.812 2 L N 1.814 123.026 121.223 -0.018 0.000 2.281 2 L HA 0.409 4.732 4.340 -0.028 0.000 0.285 2 L C -0.997 175.857 176.870 -0.026 0.000 1.074 2 L CA -0.757 54.067 54.840 -0.027 0.000 0.817 2 L CB 1.073 43.099 42.059 -0.055 0.000 1.168 2 L HN 0.413 nan 8.230 nan 0.000 0.434 3 V N 6.268 126.179 119.914 -0.006 0.000 2.439 3 V HA 0.333 4.436 4.120 -0.028 0.000 0.282 3 V C 0.292 176.391 176.094 0.008 0.000 1.039 3 V CA -0.538 61.767 62.300 0.007 0.000 0.913 3 V CB 1.535 33.371 31.823 0.023 0.000 0.983 3 V HN 0.651 nan 8.190 nan 0.000 0.460 4 M N 3.741 123.346 119.600 0.008 0.000 2.066 4 M HA 0.322 4.785 4.480 -0.028 0.000 0.340 4 M C -0.041 176.290 176.300 0.052 0.000 1.053 4 M CA -0.116 55.191 55.300 0.011 0.000 0.983 4 M CB 0.925 33.502 32.600 -0.037 0.000 1.520 4 M HN 0.519 nan 8.290 nan 0.000 0.428 5 T N 3.589 118.183 114.554 0.067 0.000 2.727 5 T HA 0.301 4.634 4.350 -0.028 0.000 0.298 5 T C 0.092 174.855 174.700 0.105 0.000 0.942 5 T CA -0.244 61.905 62.100 0.081 0.000 0.997 5 T CB 0.718 69.629 68.868 0.072 0.000 0.917 5 T HN 0.524 nan 8.240 nan 0.000 0.487 6 Q N 2.349 122.217 119.800 0.114 0.000 2.256 6 Q HA 0.574 4.897 4.340 -0.028 0.000 0.257 6 Q C -0.545 175.531 176.000 0.128 0.000 0.936 6 Q CA -0.527 55.364 55.803 0.146 0.000 0.903 6 Q CB 1.257 30.089 28.738 0.156 0.000 1.263 6 Q HN 0.652 nan 8.270 nan 0.000 0.440 7 T N 3.709 118.345 114.554 0.138 0.000 2.923 7 T HA 0.614 4.947 4.350 -0.028 0.000 0.311 7 T C -2.768 171.988 174.700 0.094 0.000 1.183 7 T CA -1.694 60.469 62.100 0.104 0.000 1.020 7 T CB 1.684 70.604 68.868 0.087 0.000 1.165 7 T HN 0.484 nan 8.240 nan 0.000 0.482 8 P HA 0.436 nan 4.420 nan 0.000 0.293 8 P C 0.073 177.425 177.300 0.086 0.000 1.304 8 P CA -0.437 62.710 63.100 0.078 0.000 0.767 8 P CB 1.269 33.013 31.700 0.072 0.000 1.247 9 K N -1.419 119.047 120.400 0.110 0.000 2.284 9 K HA 0.158 4.461 4.320 -0.028 0.000 0.198 9 K C 0.397 177.104 176.600 0.178 0.000 1.048 9 K CA 0.830 57.189 56.287 0.120 0.000 0.987 9 K CB 0.105 32.677 32.500 0.120 0.000 0.800 9 K HN 0.368 nan 8.250 nan 0.000 0.486 10 F N 0.805 120.778 119.950 0.039 0.000 2.578 10 F HA 0.507 5.017 4.527 -0.028 0.000 0.311 10 F C -1.487 174.344 175.800 0.052 0.000 1.094 10 F CA -1.030 56.999 58.000 0.048 0.000 0.923 10 F CB 1.833 40.861 39.000 0.046 0.000 1.230 10 F HN -0.285 nan 8.300 nan 0.000 0.450 11 M N 4.861 123.908 119.600 -0.922 0.000 2.371 11 M HA 0.464 4.927 4.480 -0.028 0.000 0.287 11 M C -1.725 174.167 176.300 -0.679 0.000 1.149 11 M CA -0.417 54.564 55.300 -0.532 0.000 0.929 11 M CB 2.170 34.625 32.600 -0.240 0.000 1.683 11 M HN 0.726 nan 8.290 nan 0.000 0.470 12 S N 2.462 118.015 115.700 -0.245 0.000 2.530 12 S HA 0.768 5.221 4.470 -0.028 0.000 0.322 12 S C -0.931 173.663 174.600 -0.011 0.000 1.085 12 S CA -0.479 57.691 58.200 -0.050 0.000 1.096 12 S CB 1.399 64.733 63.200 0.224 0.000 0.988 12 S HN 0.664 nan 8.310 nan 0.000 0.466 13 T N 2.598 117.132 114.554 -0.033 0.000 2.861 13 T HA 0.612 4.945 4.350 -0.028 0.000 0.287 13 T C 0.183 174.861 174.700 -0.037 0.000 1.003 13 T CA -0.736 61.341 62.100 -0.038 0.000 0.977 13 T CB 1.633 70.459 68.868 -0.070 0.000 0.996 13 T HN 0.856 nan 8.240 nan 0.000 0.448 14 S N 1.478 117.157 115.700 -0.034 0.000 2.601 14 S HA 0.478 4.931 4.470 -0.028 0.000 0.271 14 S C 0.668 175.233 174.600 -0.058 0.000 1.305 14 S CA -0.970 57.201 58.200 -0.048 0.000 1.022 14 S CB 0.348 63.528 63.200 -0.034 0.000 0.940 14 S HN 0.833 nan 8.310 nan 0.000 0.525 15 V N 0.487 120.363 119.914 -0.064 0.000 2.617 15 V HA 0.563 4.666 4.120 -0.028 0.000 0.304 15 V C 1.429 177.490 176.094 -0.056 0.000 1.040 15 V CA 0.310 62.574 62.300 -0.060 0.000 1.149 15 V CB -0.531 31.258 31.823 -0.057 0.000 0.914 15 V HN 1.911 nan 8.190 nan 0.000 0.487 16 G N 2.682 111.444 108.800 -0.063 0.000 2.234 16 G HA2 -0.196 3.747 3.960 -0.028 0.000 0.235 16 G HA3 -0.196 3.747 3.960 -0.028 0.000 0.235 16 G C -0.041 174.817 174.900 -0.070 0.000 0.997 16 G CA 0.221 45.284 45.100 -0.063 0.000 0.623 16 G HN 0.854 nan 8.290 nan 0.000 0.514 17 D N -0.003 120.354 120.400 -0.071 0.000 2.383 17 D HA 0.542 5.165 4.640 -0.028 0.000 0.248 17 D C 0.779 177.019 176.300 -0.100 0.000 1.170 17 D CA -0.336 53.620 54.000 -0.074 0.000 0.977 17 D CB 0.678 41.442 40.800 -0.060 0.000 1.120 17 D HN 0.421 nan 8.370 nan 0.000 0.481 18 R N 0.201 120.641 120.500 -0.100 0.000 2.428 18 R HA 0.511 4.834 4.340 -0.028 0.000 0.294 18 R C -1.337 174.883 176.300 -0.134 0.000 1.000 18 R CA -0.582 55.442 56.100 -0.127 0.000 0.960 18 R CB 0.793 31.026 30.300 -0.111 0.000 1.076 18 R HN 0.144 nan 8.270 nan 0.000 0.475 19 V N 2.637 122.444 119.914 -0.177 0.000 2.459 19 V HA 0.347 4.450 4.120 -0.028 0.000 0.295 19 V C -0.535 175.440 176.094 -0.198 0.000 1.029 19 V CA -0.461 61.727 62.300 -0.188 0.000 0.874 19 V CB 1.737 33.413 31.823 -0.246 0.000 0.985 19 V HN 0.806 nan 8.190 nan 0.000 0.438 20 S N 5.762 121.367 115.700 -0.158 0.000 2.659 20 S HA 0.746 5.199 4.470 -0.028 0.000 0.312 20 S C -0.971 173.555 174.600 -0.122 0.000 1.114 20 S CA -0.449 57.663 58.200 -0.147 0.000 1.063 20 S CB 0.503 63.645 63.200 -0.098 0.000 0.996 20 S HN 0.539 nan 8.310 nan 0.000 0.478 21 I N 4.066 124.540 120.570 -0.160 0.000 2.509 21 I HA 0.454 4.607 4.170 -0.028 0.000 0.293 21 I C 0.136 176.276 176.117 0.038 0.000 1.020 21 I CA -0.620 60.641 61.300 -0.065 0.000 1.088 21 I CB 2.547 40.491 38.000 -0.094 0.000 1.267 21 I HN 0.654 nan 8.210 nan 0.000 0.430 22 T N 1.415 116.074 114.554 0.175 0.000 2.912 22 T HA 0.656 4.989 4.350 -0.028 0.000 0.288 22 T C -0.843 174.084 174.700 0.379 0.000 1.030 22 T CA -0.667 61.600 62.100 0.278 0.000 1.020 22 T CB 1.711 70.674 68.868 0.158 0.000 1.056 22 T HN 0.579 nan 8.240 nan 0.000 0.480 23 c N 2.039 120.894 118.600 0.425 0.000 2.481 23 c HA 0.798 5.351 4.570 -0.028 0.000 0.324 23 c C -0.488 173.772 174.090 0.283 0.000 1.170 23 c CA -0.774 55.730 56.329 0.290 0.000 1.361 23 c CB 1.215 43.805 42.510 0.133 0.000 1.977 23 c HN 1.099 nan 8.230 nan 0.000 0.459 24 K N 2.639 123.151 120.400 0.187 0.000 2.307 24 K HA 0.761 5.064 4.320 -0.028 0.000 0.263 24 K C -0.358 176.322 176.600 0.134 0.000 0.973 24 K CA -0.027 56.356 56.287 0.160 0.000 0.846 24 K CB 1.122 33.683 32.500 0.102 0.000 1.100 24 K HN 0.788 nan 8.250 nan 0.000 0.438 25 A N 2.812 125.733 122.820 0.167 0.000 2.331 25 A HA 0.301 4.604 4.320 -0.028 0.000 0.283 25 A C 0.930 178.554 177.584 0.067 0.000 1.142 25 A CA 0.014 52.112 52.037 0.102 0.000 0.812 25 A CB 0.484 19.564 19.000 0.135 0.000 1.074 25 A HN 0.975 nan 8.150 nan 0.000 0.497 26 S N 1.527 117.249 115.700 0.037 0.000 2.474 26 S HA -0.015 4.438 4.470 -0.028 0.000 0.235 26 S C 0.588 175.202 174.600 0.024 0.000 0.997 26 S CA 1.060 59.277 58.200 0.029 0.000 0.949 26 S CB -0.209 63.003 63.200 0.020 0.000 0.766 26 S HN 0.760 nan 8.310 nan 0.000 0.517 27 Q N 0.325 120.139 119.800 0.023 0.000 2.456 27 Q HA 0.434 4.757 4.340 -0.028 0.000 0.284 27 Q C -1.218 174.800 176.000 0.030 0.000 1.061 27 Q CA -0.730 55.084 55.803 0.018 0.000 0.799 27 Q CB 1.198 29.940 28.738 0.006 0.000 1.445 27 Q HN 0.349 nan 8.270 nan 0.000 0.411 28 N N -0.106 118.610 118.700 0.027 0.000 2.411 28 N HA 0.094 4.817 4.740 -0.028 0.000 0.261 28 N C 0.090 175.619 175.510 0.031 0.000 1.248 28 N CA 0.114 53.188 53.050 0.039 0.000 0.885 28 N CB 0.590 39.090 38.487 0.022 0.000 1.062 28 N HN 0.418 nan 8.380 nan 0.000 0.471 29 V N 1.401 121.356 119.914 0.068 0.000 3.159 29 V HA 0.528 4.631 4.120 -0.028 0.000 0.333 29 V C 1.274 177.368 176.094 0.000 0.000 1.424 29 V CA 0.175 62.467 62.300 -0.014 0.000 1.125 29 V CB -0.590 31.165 31.823 -0.112 0.000 1.075 29 V HN 0.885 nan 8.190 nan 0.000 0.482 30 G N 2.598 111.442 108.800 0.074 0.000 2.629 30 G HA2 -0.386 3.557 3.960 -0.028 0.000 0.313 30 G HA3 -0.386 3.557 3.960 -0.028 0.000 0.313 30 G C 0.810 175.807 174.900 0.161 0.000 1.217 30 G CA 1.660 46.804 45.100 0.072 0.000 0.994 30 G HN 1.592 nan 8.290 nan 0.000 0.549 31 T N -2.503 112.087 114.554 0.061 0.000 3.200 31 T HA 0.676 5.009 4.350 -0.028 0.000 0.284 31 T C 0.836 175.452 174.700 -0.141 0.000 1.009 31 T CA 1.185 63.341 62.100 0.094 0.000 0.907 31 T CB 0.836 69.763 68.868 0.098 0.000 1.120 31 T HN 1.868 nan 8.240 nan 0.000 0.534 32 A N 1.523 124.128 122.820 -0.357 0.000 3.077 32 A HA 0.620 4.923 4.320 -0.028 0.000 0.255 32 A C 0.020 176.900 177.584 -1.174 0.000 1.728 32 A CA -0.299 51.187 52.037 -0.917 0.000 1.383 32 A CB -0.741 17.735 19.000 -0.873 0.000 1.097 32 A HN 0.447 nan 8.150 nan 0.000 0.634 33 V N 0.222 119.709 119.914 -0.711 0.000 2.789 33 V HA 0.795 4.898 4.120 -0.028 0.000 0.311 33 V C 0.169 176.194 176.094 -0.114 0.000 1.073 33 V CA -0.201 61.757 62.300 -0.569 0.000 0.921 33 V CB 1.852 33.071 31.823 -1.006 0.000 1.009 33 V HN 0.826 nan 8.190 nan 0.000 0.426 34 A N 3.072 125.854 122.820 -0.064 0.000 2.454 34 A HA 0.931 5.234 4.320 -0.028 0.000 0.302 34 A C -2.021 175.434 177.584 -0.215 0.000 1.079 34 A CA -0.569 51.472 52.037 0.006 0.000 0.731 34 A CB 1.384 20.446 19.000 0.104 0.000 1.299 34 A HN 0.785 nan 8.150 nan 0.000 0.413 35 W N 0.084 121.321 121.300 -0.105 0.000 2.702 35 W HA 0.675 5.307 4.660 -0.048 0.000 0.331 35 W C -1.230 175.172 176.519 -0.195 0.000 1.049 35 W CA 0.055 57.413 57.345 0.022 0.000 1.230 35 W CB 1.636 31.151 29.460 0.092 0.000 1.408 35 W HN 0.621 nan 8.180 nan 0.000 0.492 36 Y N 1.047 121.616 120.300 0.448 0.000 2.524 36 Y HA 0.444 4.925 4.550 -0.115 0.000 0.344 36 Y C -0.152 175.922 175.900 0.289 0.000 1.012 36 Y CA -1.432 56.835 58.100 0.279 0.000 1.068 36 Y CB 2.152 40.714 38.460 0.171 0.000 1.249 36 Y HN 0.301 nan 8.280 nan 0.000 0.468 37 Q N 2.370 122.306 119.800 0.226 0.000 2.321 37 Q HA 0.368 4.691 4.340 -0.028 0.000 0.270 37 Q C -1.652 174.312 176.000 -0.060 0.000 1.032 37 Q CA -0.868 54.881 55.803 -0.090 0.000 0.784 37 Q CB 1.879 30.529 28.738 -0.147 0.000 1.264 37 Q HN 0.814 nan 8.270 nan 0.000 0.448 38 Q N 4.163 123.911 119.800 -0.086 0.000 2.363 38 Q HA 0.348 4.671 4.340 -0.028 0.000 0.265 38 Q C -1.315 174.652 176.000 -0.055 0.000 1.032 38 Q CA -0.488 55.302 55.803 -0.021 0.000 0.746 38 Q CB 1.222 30.001 28.738 0.068 0.000 1.237 38 Q HN 0.491 nan 8.270 nan 0.000 0.475 39 K N 3.831 124.197 120.400 -0.055 0.000 2.126 39 K HA 0.370 4.673 4.320 -0.028 0.000 0.257 39 K C -2.284 174.310 176.600 -0.010 0.000 1.007 39 K CA -1.840 54.425 56.287 -0.036 0.000 0.928 39 K CB 0.588 33.073 32.500 -0.026 0.000 1.013 39 K HN 0.508 nan 8.250 nan 0.000 0.473 40 P HA -0.144 nan 4.420 nan 0.000 0.260 40 P C 0.479 177.782 177.300 0.004 0.000 1.172 40 P CA 0.908 64.016 63.100 0.014 0.000 0.760 40 P CB 0.271 31.983 31.700 0.021 0.000 0.773 41 G N 1.649 110.452 108.800 0.004 0.000 2.175 41 G HA2 -0.206 3.737 3.960 -0.028 0.000 0.265 41 G HA3 -0.206 3.737 3.960 -0.028 0.000 0.265 41 G C 0.077 174.968 174.900 -0.014 0.000 0.979 41 G CA 0.072 45.169 45.100 -0.004 0.000 0.663 41 G HN 0.634 nan 8.290 nan 0.000 0.533 42 Q N -0.244 119.545 119.800 -0.019 0.000 2.378 42 Q HA 0.723 5.046 4.340 -0.028 0.000 0.276 42 Q C -0.001 175.973 176.000 -0.044 0.000 1.083 42 Q CA -0.567 55.219 55.803 -0.028 0.000 0.856 42 Q CB 1.469 30.192 28.738 -0.026 0.000 1.383 42 Q HN 0.201 nan 8.270 nan 0.000 0.458 43 S N 1.350 117.019 115.700 -0.053 0.000 2.632 43 S HA 0.521 4.974 4.470 -0.028 0.000 0.271 43 S C -2.248 172.308 174.600 -0.074 0.000 1.260 43 S CA -0.913 57.241 58.200 -0.077 0.000 1.010 43 S CB 0.424 63.578 63.200 -0.076 0.000 0.965 43 S HN 0.330 nan 8.310 nan 0.000 0.534 44 P HA 0.186 nan 4.420 nan 0.000 0.268 44 P C -0.802 176.509 177.300 0.018 0.000 1.205 44 P CA -0.132 62.933 63.100 -0.060 0.000 0.771 44 P CB 0.377 31.961 31.700 -0.194 0.000 0.858 45 K N 2.921 123.364 120.400 0.071 0.000 2.292 45 K HA 0.393 4.696 4.320 -0.028 0.000 0.257 45 K C -0.975 175.650 176.600 0.040 0.000 0.940 45 K CA -0.998 55.302 56.287 0.022 0.000 0.811 45 K CB 0.835 33.309 32.500 -0.043 0.000 1.120 45 K HN 0.247 nan 8.250 nan 0.000 0.428 46 L N 6.018 127.182 121.223 -0.099 0.000 2.410 46 L HA 0.142 4.465 4.340 -0.028 0.000 0.273 46 L C -0.018 176.710 176.870 -0.236 0.000 1.144 46 L CA 0.535 55.180 54.840 -0.325 0.000 0.863 46 L CB 0.414 42.213 42.059 -0.433 0.000 1.140 46 L HN 0.874 nan 8.230 nan 0.000 0.463 47 L N 5.085 126.214 121.223 -0.156 0.000 2.435 47 L HA 0.301 4.624 4.340 -0.028 0.000 0.195 47 L C -0.012 176.917 176.870 0.100 0.000 1.072 47 L CA 0.042 54.858 54.840 -0.040 0.000 0.833 47 L CB 0.133 42.150 42.059 -0.070 0.000 1.081 47 L HN 0.445 nan 8.230 nan 0.000 0.485 48 I N -0.190 120.457 120.570 0.129 0.000 2.545 48 I HA 0.300 4.453 4.170 -0.028 0.000 0.292 48 I C -0.991 175.262 176.117 0.226 0.000 1.040 48 I CA -0.667 60.750 61.300 0.195 0.000 1.068 48 I CB 1.668 39.835 38.000 0.278 0.000 1.251 48 I HN 0.020 nan 8.210 nan 0.000 0.424 49 Y N 1.703 122.087 120.300 0.140 0.000 2.570 49 Y HA 0.589 5.118 4.550 -0.034 0.000 0.345 49 Y C 0.762 176.773 175.900 0.185 0.000 1.014 49 Y CA -1.708 56.481 58.100 0.149 0.000 1.063 49 Y CB 1.279 39.813 38.460 0.124 0.000 1.272 49 Y HN 0.638 nan 8.280 nan 0.000 0.477 50 S N 1.055 116.961 115.700 0.343 0.000 3.559 50 S HA -0.158 4.295 4.470 -0.028 0.000 0.369 50 S C 1.079 175.717 174.600 0.064 0.000 0.987 50 S CA 1.439 59.749 58.200 0.183 0.000 1.187 50 S CB -1.682 61.626 63.200 0.181 0.000 0.914 50 S HN 2.536 nan 8.310 nan 0.000 0.480 51 A N -0.976 121.900 122.820 0.094 0.000 2.617 51 A HA -0.326 3.977 4.320 -0.028 0.000 0.236 51 A C 1.630 179.332 177.584 0.196 0.000 0.514 51 A CA 2.429 54.581 52.037 0.193 0.000 1.126 51 A CB -2.547 16.617 19.000 0.272 0.000 1.393 51 A HN 2.210 nan 8.150 nan 0.000 0.693 52 S N -1.144 114.591 115.700 0.060 0.000 2.787 52 S HA 0.361 4.814 4.470 -0.028 0.000 0.255 52 S C -0.124 174.423 174.600 -0.089 0.000 1.051 52 S CA 0.405 58.615 58.200 0.017 0.000 1.124 52 S CB -0.291 62.923 63.200 0.023 0.000 1.104 52 S HN 0.656 nan 8.310 nan 0.000 0.623 53 N N 2.481 121.018 118.700 -0.272 0.000 2.419 53 N HA 0.368 5.091 4.740 -0.028 0.000 0.264 53 N C -0.633 174.679 175.510 -0.329 0.000 1.031 53 N CA -0.459 52.313 53.050 -0.463 0.000 0.951 53 N CB 0.680 38.526 38.487 -1.070 0.000 1.101 53 N HN 0.222 nan 8.380 nan 0.000 0.488 54 R N 1.709 122.161 120.500 -0.081 0.000 2.389 54 R HA 0.112 4.435 4.340 -0.028 0.000 0.295 54 R C -0.415 176.019 176.300 0.222 0.000 1.075 54 R CA -0.477 55.673 56.100 0.083 0.000 1.005 54 R CB 0.419 30.769 30.300 0.083 0.000 0.987 54 R HN 0.547 nan 8.270 nan 0.000 0.452 55 Y N 1.768 122.190 120.300 0.202 0.000 2.457 55 Y HA -0.072 4.490 4.550 0.021 0.000 0.341 55 Y C 0.468 176.442 175.900 0.123 0.000 1.240 55 Y CA 0.600 58.837 58.100 0.228 0.000 1.437 55 Y CB 0.793 39.328 38.460 0.125 0.000 1.328 55 Y HN 0.540 nan 8.280 nan 0.000 0.588 56 T N 4.663 119.007 114.554 -0.351 0.000 2.905 56 T HA 0.281 4.614 4.350 -0.028 0.000 0.299 56 T C 1.031 175.757 174.700 0.044 0.000 1.024 56 T CA 1.537 63.541 62.100 -0.160 0.000 1.151 56 T CB -0.240 68.464 68.868 -0.274 0.000 0.987 56 T HN 1.106 nan 8.240 nan 0.000 0.535 57 G N 1.865 110.700 108.800 0.058 0.000 2.284 57 G HA2 -0.284 3.659 3.960 -0.028 0.000 0.230 57 G HA3 -0.284 3.659 3.960 -0.028 0.000 0.230 57 G C 0.355 175.317 174.900 0.104 0.000 1.021 57 G CA -0.095 45.056 45.100 0.086 0.000 0.619 57 G HN 1.446 nan 8.290 nan 0.000 0.510 58 V N 0.860 120.850 119.914 0.126 0.000 2.521 58 V HA 0.604 4.707 4.120 -0.028 0.000 0.286 58 V C -0.812 175.380 176.094 0.163 0.000 1.034 58 V CA -1.493 60.878 62.300 0.118 0.000 1.045 58 V CB 0.660 32.537 31.823 0.090 0.000 0.974 58 V HN 0.380 nan 8.190 nan 0.000 0.480 59 P HA 0.132 nan 4.420 nan 0.000 0.269 59 P C 0.048 177.468 177.300 0.200 0.000 1.215 59 P CA 0.129 63.352 63.100 0.205 0.000 0.780 59 P CB 0.686 32.517 31.700 0.219 0.000 0.898 60 D N 1.218 121.676 120.400 0.097 0.000 2.311 60 D HA -0.184 4.439 4.640 -0.028 0.000 0.212 60 D C 1.488 177.789 176.300 0.002 0.000 0.972 60 D CA 1.070 55.101 54.000 0.051 0.000 0.887 60 D CB -0.479 40.331 40.800 0.017 0.000 0.915 60 D HN 0.338 nan 8.370 nan 0.000 0.497 61 R N -0.532 119.939 120.500 -0.047 0.000 2.152 61 R HA -0.013 4.310 4.340 -0.028 0.000 0.232 61 R C -0.010 176.069 176.300 -0.369 0.000 1.117 61 R CA 0.475 56.429 56.100 -0.243 0.000 0.981 61 R CB -0.346 29.721 30.300 -0.389 0.000 0.870 61 R HN 0.255 nan 8.270 nan 0.000 0.451 62 F N 0.678 120.598 119.950 -0.051 0.000 2.405 62 F HA 0.222 4.750 4.527 0.002 0.000 0.355 62 F C 0.226 175.975 175.800 -0.085 0.000 1.121 62 F CA -0.106 57.846 58.000 -0.080 0.000 1.112 62 F CB 1.732 40.714 39.000 -0.030 0.000 1.126 62 F HN -0.294 nan 8.300 nan 0.000 0.481 63 T N 2.343 116.897 114.554 -0.000 0.000 2.879 63 T HA 0.604 4.937 4.350 -0.028 0.000 0.290 63 T C 0.021 174.663 174.700 -0.096 0.000 0.993 63 T CA -0.910 61.170 62.100 -0.034 0.000 0.975 63 T CB 1.583 70.415 68.868 -0.060 0.000 0.981 63 T HN 0.765 nan 8.240 nan 0.000 0.439 64 G N 1.644 110.419 108.800 -0.041 0.000 2.388 64 G HA2 0.663 4.606 3.960 -0.028 0.000 0.330 64 G HA3 0.663 4.606 3.960 -0.028 0.000 0.330 64 G C -0.507 174.433 174.900 0.066 0.000 1.142 64 G CA -0.603 44.488 45.100 -0.015 0.000 0.908 64 G HN 0.878 nan 8.290 nan 0.000 0.473 65 S N -0.109 115.664 115.700 0.122 0.000 2.638 65 S HA 0.948 5.401 4.470 -0.028 0.000 0.274 65 S C -0.091 174.607 174.600 0.164 0.000 1.157 65 S CA -0.103 58.161 58.200 0.107 0.000 0.826 65 S CB 1.721 64.935 63.200 0.024 0.000 1.139 65 S HN 2.560 nan 8.310 nan 0.000 0.474 66 G N 0.038 108.866 108.800 0.046 0.000 2.570 66 G HA2 0.446 4.389 3.960 -0.028 0.000 0.686 66 G HA3 0.446 4.389 3.960 -0.028 0.000 0.686 66 G C -0.546 174.228 174.900 -0.211 0.000 1.257 66 G CA -0.020 44.990 45.100 -0.151 0.000 0.846 66 G HN 2.382 nan 8.290 nan 0.000 0.627 67 S N -0.739 114.648 115.700 -0.523 0.000 2.587 67 S HA 0.983 5.436 4.470 -0.028 0.000 0.269 67 S C 1.067 175.427 174.600 -0.400 0.000 1.154 67 S CA 0.715 58.743 58.200 -0.287 0.000 0.824 67 S CB 1.359 64.522 63.200 -0.061 0.000 1.118 67 S HN 3.130 nan 8.310 nan 0.000 0.462 68 G N 1.558 110.309 108.800 -0.080 0.000 3.377 68 G HA2 -0.333 3.610 3.960 -0.028 0.000 0.304 68 G HA3 -0.333 3.610 3.960 -0.028 0.000 0.304 68 G C 0.898 175.812 174.900 0.023 0.000 1.366 68 G CA 1.488 46.566 45.100 -0.038 0.000 1.020 68 G HN 2.270 nan 8.290 nan 0.000 0.621 69 T N -2.518 111.966 114.554 -0.117 0.000 2.958 69 T HA 0.386 4.719 4.350 -0.028 0.000 0.256 69 T C -0.012 174.649 174.700 -0.066 0.000 0.983 69 T CA 1.050 63.170 62.100 0.033 0.000 0.924 69 T CB 0.693 69.577 68.868 0.027 0.000 1.136 69 T HN 0.457 nan 8.240 nan 0.000 0.506 70 D N 1.385 121.542 120.400 -0.406 0.000 2.381 70 D HA 0.529 5.152 4.640 -0.028 0.000 0.235 70 D C -1.260 174.680 176.300 -0.601 0.000 1.068 70 D CA -0.254 53.567 54.000 -0.299 0.000 0.832 70 D CB 1.197 41.894 40.800 -0.171 0.000 1.101 70 D HN 0.257 nan 8.370 nan 0.000 0.515 71 F N 0.281 120.310 119.950 0.132 0.000 2.561 71 F HA 0.496 5.009 4.527 -0.022 0.000 0.321 71 F C 0.668 176.665 175.800 0.327 0.000 1.065 71 F CA -0.571 57.570 58.000 0.234 0.000 0.934 71 F CB 2.280 41.442 39.000 0.270 0.000 1.215 71 F HN -0.086 nan 8.300 nan 0.000 0.471 72 T N 2.785 117.601 114.554 0.437 0.000 2.912 72 T HA 0.568 4.901 4.350 -0.028 0.000 0.299 72 T C -1.825 172.751 174.700 -0.207 0.000 1.052 72 T CA -0.512 61.675 62.100 0.145 0.000 0.996 72 T CB 1.975 70.856 68.868 0.022 0.000 1.070 72 T HN 0.458 nan 8.240 nan 0.000 0.465 73 L N 2.664 123.478 121.223 -0.682 0.000 2.325 73 L HA 0.737 5.060 4.340 -0.028 0.000 0.281 73 L C -0.688 175.871 176.870 -0.518 0.000 1.004 73 L CA 0.117 54.367 54.840 -0.983 0.000 0.823 73 L CB 1.658 42.632 42.059 -1.810 0.000 1.236 73 L HN 0.663 nan 8.230 nan 0.000 0.415 74 T N 6.463 120.805 114.554 -0.352 0.000 2.807 74 T HA 0.628 4.961 4.350 -0.028 0.000 0.279 74 T C -0.307 174.220 174.700 -0.288 0.000 0.993 74 T CA -0.124 61.814 62.100 -0.269 0.000 0.970 74 T CB 0.989 69.743 68.868 -0.188 0.000 0.950 74 T HN 0.434 nan 8.240 nan 0.000 0.441 75 I N 3.370 123.739 120.570 -0.335 0.000 2.382 75 I HA 0.344 4.497 4.170 -0.028 0.000 0.285 75 I C 0.557 176.460 176.117 -0.357 0.000 1.007 75 I CA -0.699 60.321 61.300 -0.467 0.000 1.142 75 I CB 1.505 39.187 38.000 -0.531 0.000 1.289 75 I HN 0.639 nan 8.210 nan 0.000 0.453 76 S N 3.996 119.494 115.700 -0.337 0.000 2.687 76 S HA 0.387 4.840 4.470 -0.028 0.000 0.283 76 S C 0.472 174.937 174.600 -0.225 0.000 1.170 76 S CA -0.625 57.437 58.200 -0.230 0.000 1.008 76 S CB 1.371 64.467 63.200 -0.173 0.000 1.026 76 S HN 0.746 nan 8.310 nan 0.000 0.541 77 N N -0.307 118.298 118.700 -0.157 0.000 2.705 77 N HA -0.196 4.527 4.740 -0.028 0.000 0.255 77 N C -0.361 175.066 175.510 -0.139 0.000 1.008 77 N CA 0.542 53.516 53.050 -0.127 0.000 0.742 77 N CB -1.519 36.903 38.487 -0.108 0.000 0.906 77 N HN 0.849 nan 8.380 nan 0.000 0.541 78 M N 0.879 120.393 119.600 -0.144 0.000 2.243 78 M HA -0.047 4.416 4.480 -0.028 0.000 0.365 78 M C 0.088 176.340 176.300 -0.079 0.000 1.327 78 M CA 0.954 56.178 55.300 -0.126 0.000 0.918 78 M CB 0.407 32.943 32.600 -0.107 0.000 1.894 78 M HN 0.183 nan 8.290 nan 0.000 0.473 79 Q N 2.540 122.309 119.800 -0.051 0.000 2.257 79 Q HA 0.334 4.657 4.340 -0.028 0.000 0.262 79 Q C 1.085 177.081 176.000 -0.007 0.000 0.997 79 Q CA 0.358 56.148 55.803 -0.021 0.000 0.873 79 Q CB 1.488 30.229 28.738 0.004 0.000 1.312 79 Q HN 0.945 nan 8.270 nan 0.000 0.450 80 S N 0.857 116.547 115.700 -0.018 0.000 2.419 80 S HA -0.204 4.249 4.470 -0.028 0.000 0.235 80 S C 0.878 175.477 174.600 -0.002 0.000 1.019 80 S CA 1.637 59.822 58.200 -0.026 0.000 0.982 80 S CB -0.007 63.168 63.200 -0.041 0.000 0.789 80 S HN 0.587 nan 8.310 nan 0.000 0.490 81 E N 1.272 121.485 120.200 0.021 0.000 2.502 81 E HA 0.081 4.414 4.350 -0.028 0.000 0.194 81 E C 0.829 177.481 176.600 0.087 0.000 1.062 81 E CA 0.542 56.967 56.400 0.041 0.000 0.867 81 E CB -0.139 29.587 29.700 0.044 0.000 0.888 81 E HN 0.537 nan 8.360 nan 0.000 0.510 82 D N 0.382 120.852 120.400 0.116 0.000 2.349 82 D HA 0.003 4.626 4.640 -0.028 0.000 0.224 82 D C 0.280 176.719 176.300 0.231 0.000 1.029 82 D CA 0.055 54.191 54.000 0.226 0.000 0.879 82 D CB -0.191 40.744 40.800 0.225 0.000 0.906 82 D HN 0.209 nan 8.370 nan 0.000 0.528 83 L N -0.437 120.859 121.223 0.121 0.000 2.490 83 L HA 0.452 4.775 4.340 -0.028 0.000 0.274 83 L C 0.066 176.980 176.870 0.072 0.000 1.201 83 L CA -0.283 54.618 54.840 0.101 0.000 0.869 83 L CB 0.333 42.416 42.059 0.041 0.000 1.123 83 L HN -0.041 nan 8.230 nan 0.000 0.484 84 A N 1.789 124.642 122.820 0.054 0.000 2.330 84 A HA 0.458 4.761 4.320 -0.028 0.000 0.294 84 A C -1.730 175.771 177.584 -0.138 0.000 1.004 84 A CA -0.752 51.231 52.037 -0.090 0.000 0.569 84 A CB -0.135 18.709 19.000 -0.259 0.000 1.464 84 A HN 0.687 nan 8.150 nan 0.000 0.565 85 D N 0.347 120.643 120.400 -0.175 0.000 2.193 85 D HA 0.612 5.235 4.640 -0.028 0.000 0.244 85 D C -1.414 174.703 176.300 -0.304 0.000 1.064 85 D CA 0.753 54.656 54.000 -0.161 0.000 0.845 85 D CB 0.838 41.657 40.800 0.032 0.000 1.148 85 D HN 0.353 nan 8.370 nan 0.000 0.464 86 Y N 1.429 121.650 120.300 -0.131 0.000 2.352 86 Y HA 0.480 5.031 4.550 0.002 0.000 0.339 86 Y C -0.342 175.538 175.900 -0.034 0.000 0.992 86 Y CA -0.810 57.353 58.100 0.104 0.000 1.100 86 Y CB 1.150 39.705 38.460 0.158 0.000 1.192 86 Y HN 0.166 nan 8.280 nan 0.000 0.458 87 F N 1.638 121.859 119.950 0.453 0.000 2.576 87 F HA 0.642 5.159 4.527 -0.018 0.000 0.313 87 F C -0.057 175.938 175.800 0.325 0.000 1.078 87 F CA -1.464 56.742 58.000 0.343 0.000 0.921 87 F CB 1.102 40.215 39.000 0.188 0.000 1.232 87 F HN 0.566 nan 8.300 nan 0.000 0.459 88 c N 0.753 119.455 118.600 0.171 0.000 2.407 88 c HA 0.915 5.468 4.570 -0.028 0.000 0.366 88 c C -0.641 173.431 174.090 -0.029 0.000 1.213 88 c CA -0.517 55.568 56.329 -0.407 0.000 2.011 88 c CB 1.558 43.376 42.510 -1.154 0.000 2.306 88 c HN 0.948 nan 8.230 nan 0.000 0.527 89 Q N 0.412 120.095 119.800 -0.195 0.000 2.391 89 Q HA 0.408 4.731 4.340 -0.028 0.000 0.279 89 Q C -0.688 175.125 176.000 -0.312 0.000 1.028 89 Q CA -0.258 55.404 55.803 -0.234 0.000 0.836 89 Q CB 2.052 30.741 28.738 -0.083 0.000 1.414 89 Q HN 0.903 nan 8.270 nan 0.000 0.397 90 Q N 1.265 120.851 119.800 -0.357 0.000 2.217 90 Q HA 0.046 4.369 4.340 -0.028 0.000 0.217 90 Q C 0.110 175.847 176.000 -0.438 0.000 0.844 90 Q CA 0.642 56.195 55.803 -0.416 0.000 0.957 90 Q CB -0.645 27.873 28.738 -0.365 0.000 1.127 90 Q HN 0.707 nan 8.270 nan 0.000 0.503 91 Y N -0.409 119.683 120.300 -0.347 0.000 3.041 91 Y HA -0.368 4.167 4.550 -0.025 0.000 0.225 91 Y C 1.216 176.924 175.900 -0.320 0.000 1.068 91 Y CA 0.788 58.682 58.100 -0.344 0.000 1.239 91 Y CB -1.900 36.413 38.460 -0.245 0.000 1.137 91 Y HN 0.286 nan 8.280 nan 0.000 0.649 92 S N -0.866 114.621 115.700 -0.355 0.000 2.427 92 S HA 0.098 4.551 4.470 -0.028 0.000 0.224 92 S C 0.895 175.361 174.600 -0.223 0.000 1.047 92 S CA 0.235 58.276 58.200 -0.266 0.000 0.953 92 S CB -0.080 62.980 63.200 -0.233 0.000 0.824 92 S HN 0.611 nan 8.310 nan 0.000 0.502 93 S N -0.222 115.332 115.700 -0.244 0.000 2.501 93 S HA 0.648 5.101 4.470 -0.028 0.000 0.301 93 S C -1.595 172.846 174.600 -0.264 0.000 1.096 93 S CA -0.638 57.460 58.200 -0.171 0.000 1.063 93 S CB 0.628 63.778 63.200 -0.085 0.000 1.042 93 S HN 0.382 nan 8.310 nan 0.000 0.494 94 Y N 3.636 123.925 120.300 -0.019 0.000 2.323 94 Y HA 0.459 4.992 4.550 -0.028 0.000 0.331 94 Y C -1.348 174.541 175.900 -0.018 0.000 1.092 94 Y CA -1.613 56.477 58.100 -0.018 0.000 1.150 94 Y CB 0.728 39.183 38.460 -0.008 0.000 1.200 94 Y HN 0.582 nan 8.280 nan 0.000 0.472 95 P HA 0.128 nan 4.420 nan 0.000 0.274 95 P C -1.003 176.270 177.300 -0.045 0.000 1.231 95 P CA -0.484 62.689 63.100 0.121 0.000 0.790 95 P CB 1.053 32.804 31.700 0.084 0.000 0.951 96 L N 2.097 123.259 121.223 -0.101 0.000 2.490 96 L HA 0.222 4.545 4.340 -0.028 0.000 0.274 96 L C 1.290 177.994 176.870 -0.276 0.000 1.201 96 L CA 1.070 55.757 54.840 -0.256 0.000 0.869 96 L CB -0.346 41.560 42.059 -0.253 0.000 1.123 96 L HN 0.642 nan 8.230 nan 0.000 0.484 97 T N -0.369 113.954 114.554 -0.384 0.000 2.906 97 T HA 0.759 5.092 4.350 -0.028 0.000 0.295 97 T C -0.545 173.841 174.700 -0.524 0.000 1.075 97 T CA -0.716 61.196 62.100 -0.313 0.000 1.005 97 T CB 1.328 70.119 68.868 -0.128 0.000 1.136 97 T HN 0.072 nan 8.240 nan 0.000 0.498 98 F N -0.099 119.827 119.950 -0.039 0.000 2.561 98 F HA 0.715 5.233 4.527 -0.014 0.000 0.321 98 F C 1.126 176.943 175.800 0.027 0.000 1.065 98 F CA -0.757 57.230 58.000 -0.022 0.000 0.934 98 F CB 1.771 40.746 39.000 -0.041 0.000 1.215 98 F HN 1.012 nan 8.300 nan 0.000 0.471 99 G N -0.048 108.906 108.800 0.257 0.000 2.599 99 G HA2 0.384 4.327 3.960 -0.028 0.000 0.264 99 G HA3 0.384 4.327 3.960 -0.028 0.000 0.264 99 G C 0.945 176.017 174.900 0.287 0.000 1.200 99 G CA -0.234 44.982 45.100 0.195 0.000 0.896 99 G HN 0.944 nan 8.290 nan 0.000 0.536 100 G N -1.076 107.844 108.800 0.201 0.000 2.509 100 G HA2 0.443 4.386 3.960 -0.028 0.000 0.218 100 G HA3 0.443 4.386 3.960 -0.028 0.000 0.218 100 G C 1.026 176.023 174.900 0.160 0.000 1.124 100 G CA 0.995 46.214 45.100 0.198 0.000 0.776 100 G HN 2.007 nan 8.290 nan 0.000 0.547 101 G N -2.120 106.689 108.800 0.014 0.000 2.675 101 G HA2 0.181 4.124 3.960 -0.028 0.000 0.686 101 G HA3 0.181 4.124 3.960 -0.028 0.000 0.686 101 G C -0.616 174.134 174.900 -0.250 0.000 1.215 101 G CA -0.365 44.416 45.100 -0.531 0.000 0.777 101 G HN 0.651 nan 8.290 nan 0.000 0.638 102 T N 1.369 115.770 114.554 -0.256 0.000 2.881 102 T HA 0.526 4.859 4.350 -0.028 0.000 0.291 102 T C 0.085 174.759 174.700 -0.043 0.000 0.990 102 T CA -0.609 61.461 62.100 -0.050 0.000 0.976 102 T CB 1.674 70.572 68.868 0.050 0.000 0.970 102 T HN 0.705 nan 8.240 nan 0.000 0.438 103 K N 3.389 123.782 120.400 -0.011 0.000 2.262 103 K HA 0.512 4.815 4.320 -0.028 0.000 0.282 103 K C -0.832 175.693 176.600 -0.125 0.000 1.066 103 K CA -0.478 55.813 56.287 0.008 0.000 0.901 103 K CB 0.467 33.054 32.500 0.145 0.000 1.089 103 K HN 0.333 nan 8.250 nan 0.000 0.476 104 V N 5.118 125.021 119.914 -0.018 0.000 2.350 104 V HA 0.202 4.305 4.120 -0.028 0.000 0.276 104 V C 0.029 176.091 176.094 -0.054 0.000 1.028 104 V CA -0.585 61.670 62.300 -0.074 0.000 0.860 104 V CB 1.057 32.952 31.823 0.119 0.000 0.990 104 V HN 0.825 nan 8.190 nan 0.000 0.453 105 E N 5.241 125.346 120.200 -0.158 0.000 2.222 105 E HA 0.460 4.793 4.350 -0.028 0.000 0.267 105 E C -1.190 175.428 176.600 0.029 0.000 0.963 105 E CA -0.903 55.516 56.400 0.031 0.000 0.837 105 E CB 1.734 31.561 29.700 0.212 0.000 1.183 105 E HN 0.428 nan 8.360 nan 0.000 0.403 106 I N 3.244 123.837 120.570 0.040 0.000 2.342 106 I HA 0.179 4.332 4.170 -0.028 0.000 0.291 106 I C 0.338 176.400 176.117 -0.091 0.000 1.010 106 I CA -0.199 61.076 61.300 -0.042 0.000 1.308 106 I CB 0.883 38.825 38.000 -0.097 0.000 1.400 106 I HN 0.545 nan 8.210 nan 0.000 0.488 107 K N 8.012 128.360 120.400 -0.087 0.000 2.211 107 K HA 0.531 4.834 4.320 -0.028 0.000 0.275 107 K C -0.313 176.122 176.600 -0.274 0.000 1.024 107 K CA -0.515 55.705 56.287 -0.112 0.000 0.887 107 K CB 1.166 33.705 32.500 0.065 0.000 1.084 107 K HN 0.773 nan 8.250 nan 0.000 0.463 108 R N 0.574 120.736 120.500 -0.562 0.000 2.922 108 R HA 0.395 4.718 4.340 -0.028 0.000 0.256 108 R C -0.702 175.520 176.300 -0.130 0.000 1.138 108 R CA -0.959 54.939 56.100 -0.337 0.000 0.995 108 R CB 0.227 30.292 30.300 -0.391 0.000 1.226 108 R HN 0.541 nan 8.270 nan 0.000 0.481 109 T N -0.929 113.607 114.554 -0.029 0.000 2.900 109 T HA 0.239 4.572 4.350 -0.028 0.000 0.307 109 T C 0.926 175.734 174.700 0.181 0.000 1.065 109 T CA -0.533 61.611 62.100 0.074 0.000 1.105 109 T CB 0.627 69.525 68.868 0.050 0.000 0.979 109 T HN 0.629 nan 8.240 nan 0.000 0.544 110 V N -0.329 119.718 119.914 0.221 0.000 2.673 110 V HA 0.566 4.669 4.120 -0.028 0.000 0.303 110 V C 0.285 176.533 176.094 0.256 0.000 1.046 110 V CA -0.564 61.911 62.300 0.292 0.000 1.126 110 V CB -0.796 31.152 31.823 0.207 0.000 0.934 110 V HN 1.335 nan 8.190 nan 0.000 0.487 111 A N 4.366 127.385 122.820 0.333 0.000 2.375 111 A HA 0.891 5.194 4.320 -0.028 0.000 0.295 111 A C 0.127 177.844 177.584 0.222 0.000 1.066 111 A CA -0.204 51.976 52.037 0.239 0.000 0.722 111 A CB 1.116 20.245 19.000 0.215 0.000 1.206 111 A HN 2.114 nan 8.150 nan 0.000 0.435 112 A N 4.102 126.998 122.820 0.126 0.000 2.351 112 A HA 0.756 5.059 4.320 -0.028 0.000 0.257 112 A C -2.246 175.306 177.584 -0.052 0.000 1.087 112 A CA -1.284 50.748 52.037 -0.008 0.000 0.798 112 A CB -0.184 18.834 19.000 0.030 0.000 1.033 112 A HN 0.612 nan 8.150 nan 0.000 0.488 113 P HA 0.194 nan 4.420 nan 0.000 0.281 113 P C -0.458 176.810 177.300 -0.054 0.000 1.249 113 P CA -0.228 62.833 63.100 -0.065 0.000 0.810 113 P CB 1.358 32.861 31.700 -0.329 0.000 1.008 114 S N 1.350 117.067 115.700 0.029 0.000 2.438 114 S HA 0.357 4.810 4.470 -0.028 0.000 0.293 114 S C -0.309 174.202 174.600 -0.149 0.000 1.141 114 S CA -0.572 57.586 58.200 -0.071 0.000 1.080 114 S CB -0.194 63.053 63.200 0.079 0.000 0.978 114 S HN 0.190 nan 8.310 nan 0.000 0.479 115 V N 6.277 125.963 119.914 -0.380 0.000 2.472 115 V HA 0.639 4.742 4.120 -0.028 0.000 0.290 115 V C -0.849 174.866 176.094 -0.631 0.000 1.037 115 V CA -0.531 61.572 62.300 -0.329 0.000 0.908 115 V CB 0.862 32.540 31.823 -0.242 0.000 0.985 115 V HN 0.827 nan 8.190 nan 0.000 0.454 116 F N 3.877 123.762 119.950 -0.109 0.000 2.578 116 F HA 0.659 5.169 4.527 -0.028 0.000 0.311 116 F C -0.293 175.318 175.800 -0.315 0.000 1.094 116 F CA -0.576 57.277 58.000 -0.244 0.000 0.923 116 F CB 1.941 40.753 39.000 -0.312 0.000 1.230 116 F HN 0.316 nan 8.300 nan 0.000 0.450 117 I N 2.525 122.976 120.570 -0.199 0.000 2.569 117 I HA 0.597 4.750 4.170 -0.028 0.000 0.296 117 I C -1.753 174.212 176.117 -0.255 0.000 1.028 117 I CA -0.730 60.541 61.300 -0.048 0.000 1.082 117 I CB 1.436 39.555 38.000 0.198 0.000 1.264 117 I HN 0.447 nan 8.210 nan 0.000 0.429 118 F N 7.148 127.259 119.950 0.268 0.000 2.477 118 F HA 0.566 5.076 4.527 -0.028 0.000 0.335 118 F C -2.329 173.448 175.800 -0.040 0.000 1.130 118 F CA -2.271 55.778 58.000 0.081 0.000 0.948 118 F CB 1.331 40.369 39.000 0.064 0.000 1.154 118 F HN 0.241 nan 8.300 nan 0.000 0.439 119 P HA 0.224 nan 4.420 nan 0.000 0.276 119 P C -2.510 174.649 177.300 -0.234 0.000 1.252 119 P CA -1.211 61.530 63.100 -0.598 0.000 0.802 119 P CB 0.136 31.212 31.700 -1.041 0.000 1.035 120 P HA 0.057 nan 4.420 nan 0.000 0.274 120 P C -0.431 176.748 177.300 -0.201 0.000 1.231 120 P CA -0.070 62.870 63.100 -0.268 0.000 0.790 120 P CB 0.453 31.863 31.700 -0.483 0.000 0.951 121 S N 0.659 116.270 115.700 -0.148 0.000 2.592 121 S HA 0.119 4.572 4.470 -0.028 0.000 0.271 121 S C 0.800 175.346 174.600 -0.091 0.000 1.326 121 S CA -0.385 57.753 58.200 -0.103 0.000 1.024 121 S CB 0.421 63.570 63.200 -0.085 0.000 0.921 121 S HN 0.311 nan 8.310 nan 0.000 0.527 122 D N 0.818 121.183 120.400 -0.057 0.000 2.178 122 D HA -0.103 4.520 4.640 -0.028 0.000 0.201 122 D C 1.709 177.986 176.300 -0.039 0.000 0.980 122 D CA 1.341 55.320 54.000 -0.035 0.000 0.842 122 D CB -0.260 40.530 40.800 -0.017 0.000 0.948 122 D HN 0.876 nan 8.370 nan 0.000 0.472 123 E N 0.462 120.635 120.200 -0.044 0.000 2.051 123 E HA -0.231 4.102 4.350 -0.028 0.000 0.192 123 E C 1.989 178.560 176.600 -0.049 0.000 0.991 123 E CA 0.940 57.316 56.400 -0.041 0.000 0.799 123 E CB 0.067 29.742 29.700 -0.042 0.000 0.748 123 E HN 0.253 nan 8.360 nan 0.000 0.449 124 Q N 0.301 120.060 119.800 -0.068 0.000 2.046 124 Q HA -0.157 4.166 4.340 -0.028 0.000 0.200 124 Q C 2.445 178.400 176.000 -0.076 0.000 0.975 124 Q CA 1.187 56.944 55.803 -0.077 0.000 0.836 124 Q CB -0.062 28.614 28.738 -0.103 0.000 0.896 124 Q HN 0.364 nan 8.270 nan 0.000 0.428 125 L N 0.678 121.849 121.223 -0.087 0.000 2.081 125 L HA -0.248 4.075 4.340 -0.028 0.000 0.212 125 L C 2.387 179.241 176.870 -0.027 0.000 1.080 125 L CA 1.511 56.312 54.840 -0.065 0.000 0.754 125 L CB -0.425 41.606 42.059 -0.046 0.000 0.893 125 L HN 0.189 nan 8.230 nan 0.000 0.433 126 K N -0.169 120.217 120.400 -0.024 0.000 2.280 126 K HA -0.116 4.187 4.320 -0.028 0.000 0.202 126 K C 2.111 178.702 176.600 -0.015 0.000 1.047 126 K CA 1.519 57.798 56.287 -0.013 0.000 0.942 126 K CB -0.144 32.348 32.500 -0.013 0.000 0.739 126 K HN 0.415 nan 8.250 nan 0.000 0.457 127 S N -0.820 114.866 115.700 -0.024 0.000 2.558 127 S HA 0.115 4.568 4.470 -0.028 0.000 0.217 127 S C 1.349 175.937 174.600 -0.019 0.000 0.975 127 S CA 0.390 58.576 58.200 -0.023 0.000 0.912 127 S CB 0.437 63.619 63.200 -0.030 0.000 0.776 127 S HN 0.412 nan 8.310 nan 0.000 0.526 128 G N -0.256 108.533 108.800 -0.018 0.000 2.163 128 G HA2 -0.151 3.792 3.960 -0.028 0.000 0.213 128 G HA3 -0.151 3.792 3.960 -0.028 0.000 0.213 128 G C 0.080 174.970 174.900 -0.016 0.000 0.991 128 G CA 0.050 45.145 45.100 -0.009 0.000 0.653 128 G HN 0.686 nan 8.290 nan 0.000 0.518 129 T N -0.077 114.452 114.554 -0.041 0.000 2.906 129 T HA 0.798 5.131 4.350 -0.028 0.000 0.295 129 T C -0.420 174.206 174.700 -0.123 0.000 1.061 129 T CA 0.299 62.363 62.100 -0.061 0.000 1.000 129 T CB 2.104 70.939 68.868 -0.056 0.000 1.103 129 T HN 1.522 nan 8.240 nan 0.000 0.486 130 A N 1.597 124.320 122.820 -0.162 0.000 2.357 130 A HA 0.724 5.027 4.320 -0.028 0.000 0.295 130 A C -0.367 177.065 177.584 -0.253 0.000 1.121 130 A CA -0.649 51.200 52.037 -0.315 0.000 0.742 130 A CB 1.016 19.675 19.000 -0.568 0.000 1.181 130 A HN 0.616 nan 8.150 nan 0.000 0.454 131 S N 1.189 116.752 115.700 -0.228 0.000 2.456 131 S HA 0.562 5.015 4.470 -0.028 0.000 0.316 131 S C -0.286 174.222 174.600 -0.154 0.000 1.089 131 S CA -0.442 57.657 58.200 -0.167 0.000 1.101 131 S CB 1.268 64.403 63.200 -0.109 0.000 0.995 131 S HN 0.609 nan 8.310 nan 0.000 0.468 132 V N 4.186 124.001 119.914 -0.165 0.000 2.417 132 V HA 0.541 4.644 4.120 -0.028 0.000 0.291 132 V C -0.230 175.921 176.094 0.094 0.000 1.024 132 V CA -0.670 61.609 62.300 -0.034 0.000 0.861 132 V CB 1.525 33.284 31.823 -0.107 0.000 0.985 132 V HN 0.631 nan 8.190 nan 0.000 0.436 133 V N 3.514 123.663 119.914 0.392 0.000 2.628 133 V HA 0.483 4.586 4.120 -0.028 0.000 0.306 133 V C -0.320 176.211 176.094 0.728 0.000 1.045 133 V CA -0.510 62.115 62.300 0.541 0.000 0.905 133 V CB 1.956 34.007 31.823 0.381 0.000 0.997 133 V HN 1.012 nan 8.190 nan 0.000 0.436 134 c N 6.416 125.397 118.600 0.634 0.000 2.340 134 c HA 0.774 5.327 4.570 -0.028 0.000 0.323 134 c C -0.657 173.606 174.090 0.288 0.000 1.260 134 c CA -0.602 55.919 56.329 0.320 0.000 1.464 134 c CB 0.419 42.874 42.510 -0.091 0.000 2.156 134 c HN 0.844 nan 8.230 nan 0.000 0.476 135 L N 6.748 128.156 121.223 0.308 0.000 2.307 135 L HA 0.785 5.108 4.340 -0.028 0.000 0.284 135 L C -1.244 175.788 176.870 0.270 0.000 1.023 135 L CA -0.086 54.953 54.840 0.333 0.000 0.810 135 L CB 1.300 43.631 42.059 0.452 0.000 1.231 135 L HN 0.583 nan 8.230 nan 0.000 0.423 136 L N 5.823 127.186 121.223 0.232 0.000 2.316 136 L HA 0.498 4.821 4.340 -0.028 0.000 0.280 136 L C -0.120 176.983 176.870 0.388 0.000 1.006 136 L CA 0.090 55.033 54.840 0.171 0.000 0.836 136 L CB 1.070 43.094 42.059 -0.058 0.000 1.221 136 L HN 0.668 nan 8.230 nan 0.000 0.418 137 N N 2.976 121.897 118.700 0.369 0.000 2.399 137 N HA 0.231 4.954 4.740 -0.028 0.000 0.295 137 N C -0.666 175.037 175.510 0.322 0.000 1.048 137 N CA -0.560 52.701 53.050 0.351 0.000 0.886 137 N CB 0.862 39.554 38.487 0.343 0.000 1.185 137 N HN 0.533 nan 8.380 nan 0.000 0.487 138 N N 2.185 121.007 118.700 0.203 0.000 2.629 138 N HA -0.226 4.497 4.740 -0.028 0.000 0.278 138 N C -1.282 174.326 175.510 0.164 0.000 1.102 138 N CA 1.084 54.194 53.050 0.100 0.000 0.759 138 N CB -1.330 37.212 38.487 0.092 0.000 0.911 138 N HN 0.434 nan 8.380 nan 0.000 0.553 139 F N -1.198 118.812 119.950 0.100 0.000 2.631 139 F HA 0.851 5.363 4.527 -0.025 0.000 0.328 139 F C -0.558 175.416 175.800 0.289 0.000 1.067 139 F CA -1.432 56.607 58.000 0.064 0.000 0.969 139 F CB 1.467 40.339 39.000 -0.213 0.000 1.332 139 F HN 0.056 nan 8.300 nan 0.000 0.490 140 Y N 1.674 122.229 120.300 0.425 0.000 2.474 140 Y HA 0.484 5.016 4.550 -0.030 0.000 0.326 140 Y C -2.990 173.225 175.900 0.525 0.000 1.160 140 Y CA -2.102 56.262 58.100 0.441 0.000 1.056 140 Y CB 2.355 40.960 38.460 0.241 0.000 1.330 140 Y HN 0.558 nan 8.280 nan 0.000 0.447 141 P HA 0.148 nan 4.420 nan 0.000 0.275 141 P C 0.099 177.339 177.300 -0.100 0.000 1.266 141 P CA -0.055 62.488 63.100 -0.928 0.000 0.793 141 P CB 1.133 32.440 31.700 -0.654 0.000 1.074 142 R N -0.177 120.143 120.500 -0.301 0.000 2.120 142 R HA -0.115 4.208 4.340 -0.028 0.000 0.234 142 R C 0.115 176.446 176.300 0.051 0.000 1.123 142 R CA 1.093 57.009 56.100 -0.306 0.000 0.975 142 R CB -0.317 29.475 30.300 -0.847 0.000 0.866 142 R HN 0.463 nan 8.270 nan 0.000 0.446 143 E N 0.352 120.521 120.200 -0.052 0.000 2.417 143 E HA 0.204 4.537 4.350 -0.028 0.000 0.261 143 E C -0.959 175.648 176.600 0.012 0.000 1.000 143 E CA 0.659 57.028 56.400 -0.052 0.000 0.919 143 E CB 1.314 30.940 29.700 -0.123 0.000 0.955 143 E HN 0.397 nan 8.360 nan 0.000 0.455 144 A N 3.530 126.344 122.820 -0.010 0.000 2.589 144 A HA 0.610 4.913 4.320 -0.028 0.000 0.296 144 A C -1.140 176.395 177.584 -0.081 0.000 1.062 144 A CA -0.999 51.004 52.037 -0.057 0.000 0.686 144 A CB 1.385 20.241 19.000 -0.239 0.000 1.282 144 A HN 0.436 nan 8.150 nan 0.000 0.404 145 K N 1.007 121.349 120.400 -0.097 0.000 2.376 145 K HA 0.617 4.920 4.320 -0.028 0.000 0.257 145 K C -1.378 175.150 176.600 -0.121 0.000 0.939 145 K CA -0.644 55.590 56.287 -0.088 0.000 0.809 145 K CB 2.452 34.908 32.500 -0.073 0.000 1.121 145 K HN 0.375 nan 8.250 nan 0.000 0.425 146 V N 3.045 122.888 119.914 -0.119 0.000 2.384 146 V HA 0.237 4.340 4.120 -0.028 0.000 0.287 146 V C -0.626 175.360 176.094 -0.179 0.000 1.020 146 V CA -0.672 61.509 62.300 -0.198 0.000 0.850 146 V CB 1.449 33.142 31.823 -0.217 0.000 0.987 146 V HN 0.660 nan 8.190 nan 0.000 0.436 147 Q N 4.190 123.855 119.800 -0.224 0.000 2.327 147 Q HA 0.415 4.738 4.340 -0.028 0.000 0.270 147 Q C -1.551 174.351 176.000 -0.163 0.000 1.022 147 Q CA -0.272 55.458 55.803 -0.122 0.000 0.773 147 Q CB 1.167 29.859 28.738 -0.076 0.000 1.251 147 Q HN 0.638 nan 8.270 nan 0.000 0.457 148 W N 3.670 124.963 121.300 -0.011 0.000 2.315 148 W HA 0.488 5.130 4.660 -0.029 0.000 0.316 148 W C -0.016 176.474 176.519 -0.047 0.000 1.211 148 W CA -0.378 56.962 57.345 -0.008 0.000 1.201 148 W CB 1.151 30.625 29.460 0.023 0.000 1.184 148 W HN 0.363 nan 8.180 nan 0.000 0.544 149 K N 2.422 122.935 120.400 0.189 0.000 2.443 149 K HA 0.529 4.832 4.320 -0.028 0.000 0.252 149 K C -1.219 175.333 176.600 -0.080 0.000 0.933 149 K CA -1.098 55.202 56.287 0.021 0.000 0.792 149 K CB 2.256 34.734 32.500 -0.036 0.000 1.185 149 K HN 0.296 nan 8.250 nan 0.000 0.425 150 V N -0.541 119.244 119.914 -0.214 0.000 2.376 150 V HA 0.369 4.472 4.120 -0.028 0.000 0.287 150 V C -0.480 175.379 176.094 -0.391 0.000 1.015 150 V CA -0.751 61.258 62.300 -0.485 0.000 0.834 150 V CB 1.187 32.618 31.823 -0.653 0.000 1.001 150 V HN 0.831 nan 8.190 nan 0.000 0.428 151 D N 4.160 124.364 120.400 -0.327 0.000 2.708 151 D HA -0.218 4.405 4.640 -0.028 0.000 0.236 151 D C 0.898 177.120 176.300 -0.131 0.000 1.146 151 D CA 1.510 55.402 54.000 -0.181 0.000 0.662 151 D CB -0.970 39.767 40.800 -0.106 0.000 1.059 151 D HN 1.038 nan 8.370 nan 0.000 0.428 152 N N -3.418 115.205 118.700 -0.129 0.000 2.936 152 N HA -0.228 4.495 4.740 -0.028 0.000 0.236 152 N C 0.198 175.660 175.510 -0.081 0.000 0.930 152 N CA 1.367 54.364 53.050 -0.089 0.000 0.966 152 N CB -1.332 37.116 38.487 -0.065 0.000 1.090 152 N HN 0.572 nan 8.380 nan 0.000 0.592 153 A N 0.889 123.644 122.820 -0.108 0.000 2.309 153 A HA 0.550 4.853 4.320 -0.028 0.000 0.290 153 A C 0.367 177.911 177.584 -0.068 0.000 1.206 153 A CA -0.334 51.649 52.037 -0.090 0.000 0.850 153 A CB 0.387 19.315 19.000 -0.121 0.000 1.118 153 A HN 0.162 nan 8.150 nan 0.000 0.523 154 L N 3.204 124.406 121.223 -0.035 0.000 2.418 154 L HA 0.161 4.484 4.340 -0.028 0.000 0.274 154 L C 0.599 177.476 176.870 0.011 0.000 1.135 154 L CA 0.682 55.519 54.840 -0.004 0.000 0.870 154 L CB 0.410 42.466 42.059 -0.004 0.000 1.154 154 L HN 0.617 nan 8.230 nan 0.000 0.462 155 Q N 2.398 122.230 119.800 0.053 0.000 2.259 155 Q HA 0.659 4.982 4.340 -0.028 0.000 0.246 155 Q C -0.308 175.738 176.000 0.076 0.000 0.920 155 Q CA -0.315 55.524 55.803 0.059 0.000 0.895 155 Q CB 1.844 30.638 28.738 0.092 0.000 1.220 155 Q HN 0.705 nan 8.270 nan 0.000 0.439 156 S N -1.862 113.867 115.700 0.049 0.000 2.535 156 S HA 0.648 5.101 4.470 -0.028 0.000 0.272 156 S C 0.421 175.042 174.600 0.034 0.000 1.149 156 S CA -0.141 58.089 58.200 0.049 0.000 0.888 156 S CB 1.674 64.895 63.200 0.034 0.000 1.110 156 S HN 0.926 nan 8.310 nan 0.000 0.463 157 G N 2.463 111.285 108.800 0.037 0.000 2.225 157 G HA2 -0.302 3.641 3.960 -0.028 0.000 0.254 157 G HA3 -0.302 3.641 3.960 -0.028 0.000 0.254 157 G C 0.199 175.109 174.900 0.016 0.000 0.988 157 G CA 0.443 45.558 45.100 0.025 0.000 0.625 157 G HN 1.506 nan 8.290 nan 0.000 0.527 158 N N 0.272 118.978 118.700 0.009 0.000 2.338 158 N HA 0.404 5.127 4.740 -0.028 0.000 0.251 158 N C 0.177 175.658 175.510 -0.048 0.000 1.199 158 N CA 0.611 53.649 53.050 -0.019 0.000 0.879 158 N CB 0.333 38.801 38.487 -0.032 0.000 1.159 158 N HN 0.968 nan 8.380 nan 0.000 0.514 159 S N -1.113 114.589 115.700 0.003 0.000 2.569 159 S HA 0.636 5.089 4.470 -0.028 0.000 0.280 159 S C -0.985 173.659 174.600 0.074 0.000 1.111 159 S CA -0.754 57.462 58.200 0.026 0.000 0.887 159 S CB 2.474 65.755 63.200 0.135 0.000 1.095 159 S HN 0.136 nan 8.310 nan 0.000 0.476 160 Q N 0.426 120.282 119.800 0.093 0.000 2.416 160 Q HA 0.553 4.876 4.340 -0.028 0.000 0.281 160 Q C -1.436 174.639 176.000 0.126 0.000 1.067 160 Q CA -0.741 55.116 55.803 0.090 0.000 0.809 160 Q CB 2.759 31.531 28.738 0.057 0.000 1.418 160 Q HN 0.909 nan 8.270 nan 0.000 0.411 161 E N -0.328 119.939 120.200 0.113 0.000 2.429 161 E HA 0.763 5.096 4.350 -0.028 0.000 0.276 161 E C -1.346 175.313 176.600 0.099 0.000 0.953 161 E CA -0.864 55.611 56.400 0.126 0.000 0.787 161 E CB 2.114 31.895 29.700 0.135 0.000 1.307 161 E HN 0.529 nan 8.360 nan 0.000 0.458 162 S N 0.064 115.829 115.700 0.109 0.000 2.556 162 S HA 0.685 5.138 4.470 -0.028 0.000 0.271 162 S C -1.045 173.626 174.600 0.118 0.000 1.135 162 S CA -0.756 57.502 58.200 0.095 0.000 0.858 162 S CB 1.637 64.885 63.200 0.080 0.000 1.114 162 S HN 0.425 nan 8.310 nan 0.000 0.468 163 V N 2.019 122.000 119.914 0.111 0.000 2.735 163 V HA 0.672 4.775 4.120 -0.028 0.000 0.310 163 V C 0.660 176.835 176.094 0.135 0.000 1.061 163 V CA -0.548 61.834 62.300 0.137 0.000 0.913 163 V CB 1.895 33.786 31.823 0.113 0.000 1.005 163 V HN 1.180 nan 8.190 nan 0.000 0.428 164 T N 0.636 115.278 114.554 0.147 0.000 2.828 164 T HA 0.366 4.699 4.350 -0.028 0.000 0.290 164 T C -0.008 174.797 174.700 0.175 0.000 1.019 164 T CA -0.645 61.529 62.100 0.124 0.000 1.031 164 T CB 0.828 69.746 68.868 0.084 0.000 1.001 164 T HN 0.585 nan 8.240 nan 0.000 0.531 165 E N 0.827 121.098 120.200 0.119 0.000 2.373 165 E HA 0.075 4.408 4.350 -0.028 0.000 0.263 165 E C 0.239 176.854 176.600 0.025 0.000 1.073 165 E CA -0.256 56.220 56.400 0.128 0.000 0.894 165 E CB 0.619 30.364 29.700 0.076 0.000 1.008 165 E HN 0.734 nan 8.360 nan 0.000 0.420 166 Q N 1.816 121.578 119.800 -0.063 0.000 2.286 166 Q HA -0.105 4.218 4.340 -0.028 0.000 0.290 166 Q C -0.137 175.722 176.000 -0.236 0.000 1.049 166 Q CA 0.190 55.728 55.803 -0.442 0.000 0.923 166 Q CB 0.521 28.991 28.738 -0.447 0.000 1.183 166 Q HN 0.335 nan 8.270 nan 0.000 0.383 167 D N 2.399 122.645 120.400 -0.258 0.000 2.417 167 D HA -0.067 4.556 4.640 -0.028 0.000 0.250 167 D C 0.371 176.603 176.300 -0.114 0.000 1.166 167 D CA 0.263 54.178 54.000 -0.142 0.000 0.881 167 D CB 1.287 42.012 40.800 -0.124 0.000 1.164 167 D HN 0.665 nan 8.370 nan 0.000 0.467 168 S N 3.409 119.068 115.700 -0.068 0.000 2.474 168 S HA -0.085 4.368 4.470 -0.028 0.000 0.235 168 S C 1.461 176.035 174.600 -0.043 0.000 0.997 168 S CA 0.864 59.037 58.200 -0.046 0.000 0.949 168 S CB 0.150 63.337 63.200 -0.022 0.000 0.766 168 S HN 0.411 nan 8.310 nan 0.000 0.517 169 K N 1.089 121.460 120.400 -0.048 0.000 2.161 169 K HA 0.087 4.390 4.320 -0.028 0.000 0.205 169 K C 1.301 177.871 176.600 -0.051 0.000 1.035 169 K CA 1.408 57.672 56.287 -0.039 0.000 0.970 169 K CB -0.581 31.902 32.500 -0.028 0.000 0.866 169 K HN 0.543 nan 8.250 nan 0.000 0.461 170 D N -0.451 119.913 120.400 -0.061 0.000 2.349 170 D HA 0.053 4.676 4.640 -0.028 0.000 0.214 170 D C -0.146 176.090 176.300 -0.106 0.000 1.063 170 D CA 0.031 53.992 54.000 -0.065 0.000 0.847 170 D CB 0.373 41.149 40.800 -0.040 0.000 0.933 170 D HN -0.081 nan 8.370 nan 0.000 0.513 171 S N -1.009 114.607 115.700 -0.140 0.000 3.561 171 S HA -0.191 4.262 4.470 -0.028 0.000 0.318 171 S C 0.544 174.995 174.600 -0.248 0.000 1.181 171 S CA 1.036 59.111 58.200 -0.209 0.000 0.916 171 S CB -2.731 60.331 63.200 -0.231 0.000 0.966 171 S HN 0.834 nan 8.310 nan 0.000 0.550 172 T N -1.526 112.894 114.554 -0.223 0.000 2.923 172 T HA 0.782 5.115 4.350 -0.028 0.000 0.281 172 T C -0.344 174.084 174.700 -0.453 0.000 0.995 172 T CA -0.664 61.311 62.100 -0.208 0.000 0.985 172 T CB 1.124 69.945 68.868 -0.079 0.000 1.114 172 T HN 0.162 nan 8.240 nan 0.000 0.548 173 Y N -0.821 119.265 120.300 -0.356 0.000 2.598 173 Y HA 0.686 5.218 4.550 -0.030 0.000 0.340 173 Y C 0.432 175.926 175.900 -0.677 0.000 1.038 173 Y CA -0.895 56.901 58.100 -0.507 0.000 1.100 173 Y CB 2.606 40.661 38.460 -0.675 0.000 1.281 173 Y HN 0.762 nan 8.280 nan 0.000 0.488 174 S N 1.601 117.233 115.700 -0.114 0.000 2.549 174 S HA 0.720 5.173 4.470 -0.028 0.000 0.280 174 S C -1.772 173.001 174.600 0.289 0.000 1.109 174 S CA -0.752 57.528 58.200 0.132 0.000 0.905 174 S CB 1.794 65.072 63.200 0.130 0.000 1.081 174 S HN 0.570 nan 8.310 nan 0.000 0.477 175 L N 1.599 123.093 121.223 0.451 0.000 2.422 175 L HA 0.818 5.141 4.340 -0.028 0.000 0.264 175 L C -1.009 176.011 176.870 0.250 0.000 0.984 175 L CA -0.153 54.890 54.840 0.338 0.000 0.819 175 L CB 2.126 44.421 42.059 0.394 0.000 1.330 175 L HN 0.660 nan 8.230 nan 0.000 0.410 176 S N 2.152 117.974 115.700 0.203 0.000 2.561 176 S HA 0.636 5.089 4.470 -0.028 0.000 0.303 176 S C -1.155 173.571 174.600 0.210 0.000 1.110 176 S CA -0.379 57.945 58.200 0.206 0.000 1.034 176 S CB 1.642 64.947 63.200 0.175 0.000 1.010 176 S HN 0.678 nan 8.310 nan 0.000 0.482 177 S N 2.821 118.684 115.700 0.272 0.000 2.482 177 S HA 0.763 5.216 4.470 -0.028 0.000 0.303 177 S C -0.636 174.249 174.600 0.475 0.000 1.091 177 S CA -0.458 57.955 58.200 0.355 0.000 1.057 177 S CB 1.089 64.520 63.200 0.384 0.000 1.031 177 S HN 0.896 nan 8.310 nan 0.000 0.485 178 T N 2.932 117.674 114.554 0.313 0.000 2.812 178 T HA 0.612 4.945 4.350 -0.028 0.000 0.282 178 T C -0.799 173.844 174.700 -0.095 0.000 0.990 178 T CA -0.773 61.410 62.100 0.137 0.000 0.960 178 T CB 1.116 70.022 68.868 0.063 0.000 0.948 178 T HN 0.473 nan 8.240 nan 0.000 0.438 179 L N 4.184 125.114 121.223 -0.489 0.000 2.272 179 L HA 0.686 5.009 4.340 -0.028 0.000 0.289 179 L C 0.150 176.801 176.870 -0.365 0.000 1.032 179 L CA 0.027 54.438 54.840 -0.714 0.000 0.810 179 L CB 1.386 42.536 42.059 -1.514 0.000 1.205 179 L HN 1.005 nan 8.230 nan 0.000 0.422 180 T N 4.156 118.581 114.554 -0.214 0.000 2.792 180 T HA 0.754 5.087 4.350 -0.028 0.000 0.280 180 T C -0.420 174.233 174.700 -0.079 0.000 0.990 180 T CA -0.658 61.364 62.100 -0.130 0.000 0.960 180 T CB 0.768 69.586 68.868 -0.084 0.000 0.939 180 T HN 0.523 nan 8.240 nan 0.000 0.439 181 L N 2.174 123.366 121.223 -0.051 0.000 2.327 181 L HA 0.679 5.002 4.340 -0.028 0.000 0.258 181 L C 0.573 177.456 176.870 0.022 0.000 1.024 181 L CA -1.362 53.492 54.840 0.023 0.000 0.825 181 L CB 2.490 44.622 42.059 0.122 0.000 1.386 181 L HN 0.898 nan 8.230 nan 0.000 0.417 182 S N -0.575 115.158 115.700 0.055 0.000 2.614 182 S HA 0.155 4.608 4.470 -0.028 0.000 0.265 182 S C 0.781 175.431 174.600 0.082 0.000 1.303 182 S CA -0.470 57.757 58.200 0.045 0.000 1.000 182 S CB 1.420 64.648 63.200 0.047 0.000 0.935 182 S HN 0.776 nan 8.310 nan 0.000 0.551 183 K N 0.811 121.247 120.400 0.060 0.000 2.097 183 K HA -0.137 4.166 4.320 -0.028 0.000 0.206 183 K C 2.159 178.847 176.600 0.147 0.000 1.049 183 K CA 1.332 57.680 56.287 0.102 0.000 0.933 183 K CB -0.882 31.652 32.500 0.057 0.000 0.717 183 K HN 0.765 nan 8.250 nan 0.000 0.442 184 A N 1.588 124.465 122.820 0.094 0.000 1.877 184 A HA -0.199 4.104 4.320 -0.028 0.000 0.216 184 A C 1.682 179.318 177.584 0.088 0.000 1.186 184 A CA 2.093 54.174 52.037 0.074 0.000 0.620 184 A CB -0.647 18.381 19.000 0.046 0.000 0.822 184 A HN 0.411 nan 8.150 nan 0.000 0.443 185 D N -1.912 118.562 120.400 0.124 0.000 2.117 185 D HA -0.134 4.489 4.640 -0.028 0.000 0.198 185 D C 1.671 178.134 176.300 0.273 0.000 0.982 185 D CA 1.358 55.460 54.000 0.170 0.000 0.828 185 D CB -0.468 40.446 40.800 0.190 0.000 0.967 185 D HN 0.645 nan 8.370 nan 0.000 0.464 186 Y N 1.666 122.064 120.300 0.162 0.000 2.165 186 Y HA -0.183 4.350 4.550 -0.028 0.000 0.286 186 Y C 1.390 177.419 175.900 0.214 0.000 1.155 186 Y CA 1.450 59.679 58.100 0.217 0.000 1.164 186 Y CB 0.139 38.632 38.460 0.054 0.000 0.978 186 Y HN -0.020 nan 8.280 nan 0.000 0.513 187 E N 0.137 120.373 120.200 0.060 0.000 2.416 187 E HA -0.053 4.280 4.350 -0.028 0.000 0.189 187 E C 0.911 177.440 176.600 -0.118 0.000 1.091 187 E CA 0.171 56.534 56.400 -0.062 0.000 0.889 187 E CB 0.043 29.755 29.700 0.020 0.000 1.015 187 E HN 0.548 nan 8.360 nan 0.000 0.479 188 K N -0.187 120.080 120.400 -0.220 0.000 2.358 188 K HA 0.138 4.441 4.320 -0.028 0.000 0.200 188 K C -0.180 175.975 176.600 -0.741 0.000 1.030 188 K CA 0.171 56.179 56.287 -0.465 0.000 1.097 188 K CB 0.577 32.739 32.500 -0.564 0.000 0.862 188 K HN 0.141 nan 8.250 nan 0.000 0.534 189 H N -1.258 117.787 119.070 -0.042 0.000 2.946 189 H HA 0.261 4.800 4.556 -0.028 0.000 0.365 189 H C 0.398 175.677 175.328 -0.082 0.000 1.197 189 H CA -0.898 55.088 56.048 -0.104 0.000 1.131 189 H CB 2.171 31.798 29.762 -0.226 0.000 1.849 189 H HN -0.234 nan 8.280 nan 0.000 0.555 190 K N 0.418 120.819 120.400 0.002 0.000 2.266 190 K HA 0.243 4.546 4.320 -0.028 0.000 0.209 190 K C -0.410 176.184 176.600 -0.010 0.000 1.065 190 K CA 0.363 56.659 56.287 0.015 0.000 0.946 190 K CB 0.718 33.217 32.500 -0.001 0.000 1.069 190 K HN 0.288 nan 8.250 nan 0.000 0.472 191 V N 2.977 122.795 119.914 -0.160 0.000 2.406 191 V HA 0.215 4.318 4.120 -0.028 0.000 0.272 191 V C -1.044 174.767 176.094 -0.471 0.000 1.043 191 V CA -0.481 61.692 62.300 -0.212 0.000 0.915 191 V CB 0.361 32.094 31.823 -0.150 0.000 0.988 191 V HN 0.142 nan 8.190 nan 0.000 0.466 192 Y N 3.101 123.144 120.300 -0.428 0.000 2.328 192 Y HA 0.737 5.270 4.550 -0.028 0.000 0.337 192 Y C 0.363 176.082 175.900 -0.302 0.000 0.966 192 Y CA -0.372 57.480 58.100 -0.413 0.000 1.136 192 Y CB 1.944 39.954 38.460 -0.751 0.000 1.170 192 Y HN 0.749 nan 8.280 nan 0.000 0.470 193 A N 1.846 124.687 122.820 0.035 0.000 2.475 193 A HA 0.681 4.984 4.320 -0.028 0.000 0.301 193 A C -1.571 176.005 177.584 -0.013 0.000 1.059 193 A CA -0.734 51.310 52.037 0.012 0.000 0.710 193 A CB 1.214 20.178 19.000 -0.061 0.000 1.288 193 A HN 0.820 nan 8.150 nan 0.000 0.408 194 c N 1.848 120.318 118.600 -0.217 0.000 2.293 194 c HA 0.676 5.229 4.570 -0.028 0.000 0.323 194 c C -0.207 173.673 174.090 -0.350 0.000 1.240 194 c CA -0.350 55.641 56.329 -0.563 0.000 1.497 194 c CB -0.431 41.629 42.510 -0.749 0.000 2.171 194 c HN 0.890 nan 8.230 nan 0.000 0.465 195 E N 4.784 124.798 120.200 -0.310 0.000 2.134 195 E HA 0.564 4.897 4.350 -0.028 0.000 0.278 195 E C -1.210 175.259 176.600 -0.218 0.000 0.959 195 E CA -0.313 55.962 56.400 -0.209 0.000 0.783 195 E CB 1.356 30.968 29.700 -0.146 0.000 1.095 195 E HN 0.631 nan 8.360 nan 0.000 0.399 196 V N 4.112 123.912 119.914 -0.191 0.000 2.435 196 V HA 0.336 4.439 4.120 -0.028 0.000 0.290 196 V C -0.076 175.942 176.094 -0.127 0.000 1.030 196 V CA -0.551 61.641 62.300 -0.181 0.000 0.881 196 V CB 1.849 33.548 31.823 -0.207 0.000 0.983 196 V HN 0.729 nan 8.190 nan 0.000 0.445 197 T N 4.746 119.235 114.554 -0.108 0.000 2.807 197 T HA 0.572 4.905 4.350 -0.028 0.000 0.279 197 T C -0.881 173.804 174.700 -0.024 0.000 0.993 197 T CA -0.325 61.735 62.100 -0.067 0.000 0.970 197 T CB 0.645 69.470 68.868 -0.071 0.000 0.950 197 T HN 0.800 nan 8.240 nan 0.000 0.441 198 H N 1.889 120.883 119.070 -0.125 0.000 3.079 198 H HA 0.158 4.697 4.556 -0.029 0.000 0.356 198 H C 0.019 175.307 175.328 -0.066 0.000 1.221 198 H CA -0.501 55.475 56.048 -0.121 0.000 1.185 198 H CB 1.819 31.476 29.762 -0.175 0.000 1.882 198 H HN 0.385 nan 8.280 nan 0.000 0.543 199 Q N 2.205 121.665 119.800 -0.566 0.000 2.197 199 Q HA -0.038 4.285 4.340 -0.028 0.000 0.207 199 Q C 1.940 177.919 176.000 -0.034 0.000 0.984 199 Q CA 1.835 57.468 55.803 -0.283 0.000 0.869 199 Q CB -0.303 28.228 28.738 -0.344 0.000 0.906 199 Q HN 0.737 nan 8.270 nan 0.000 0.426 200 G N -1.006 107.929 108.800 0.224 0.000 2.920 200 G HA2 0.201 4.144 3.960 -0.028 0.000 0.208 200 G HA3 0.201 4.144 3.960 -0.028 0.000 0.208 200 G C -0.132 174.858 174.900 0.150 0.000 1.159 200 G CA -0.167 45.083 45.100 0.250 0.000 0.784 200 G HN 0.178 nan 8.290 nan 0.000 0.535 201 L N 1.628 122.920 121.223 0.116 0.000 2.316 201 L HA 0.203 4.526 4.340 -0.028 0.000 0.280 201 L C 1.638 178.516 176.870 0.014 0.000 1.006 201 L CA -0.567 54.300 54.840 0.044 0.000 0.836 201 L CB 1.884 43.956 42.059 0.022 0.000 1.221 201 L HN 0.184 nan 8.230 nan 0.000 0.418 202 S N 0.594 116.298 115.700 0.007 0.000 2.400 202 S HA -0.056 4.397 4.470 -0.028 0.000 0.232 202 S C 0.795 175.386 174.600 -0.014 0.000 1.025 202 S CA 0.499 58.697 58.200 -0.003 0.000 0.993 202 S CB -0.037 63.162 63.200 -0.002 0.000 0.808 202 S HN 0.536 nan 8.310 nan 0.000 0.478 203 S N 2.168 117.857 115.700 -0.018 0.000 2.549 203 S HA 0.597 5.050 4.470 -0.028 0.000 0.280 203 S C -2.886 171.692 174.600 -0.037 0.000 1.109 203 S CA -1.343 56.840 58.200 -0.028 0.000 0.905 203 S CB 1.988 65.172 63.200 -0.028 0.000 1.081 203 S HN 0.270 nan 8.310 nan 0.000 0.477 204 P HA 0.100 nan 4.420 nan 0.000 0.267 204 P C -0.715 176.542 177.300 -0.072 0.000 1.200 204 P CA -0.164 62.899 63.100 -0.062 0.000 0.772 204 P CB 0.566 32.226 31.700 -0.067 0.000 0.855 205 V N 3.023 122.882 119.914 -0.091 0.000 2.435 205 V HA 0.424 4.527 4.120 -0.028 0.000 0.290 205 V C -0.502 175.518 176.094 -0.123 0.000 1.030 205 V CA 0.015 62.252 62.300 -0.104 0.000 0.881 205 V CB 1.454 33.206 31.823 -0.119 0.000 0.983 205 V HN 0.641 nan 8.190 nan 0.000 0.445 206 T N 6.526 121.013 114.554 -0.111 0.000 2.824 206 T HA 0.581 4.914 4.350 -0.028 0.000 0.282 206 T C -0.862 173.774 174.700 -0.105 0.000 0.993 206 T CA -0.598 61.432 62.100 -0.117 0.000 0.967 206 T CB 1.503 70.315 68.868 -0.094 0.000 0.960 206 T HN 0.614 nan 8.240 nan 0.000 0.441 207 K N 2.020 122.353 120.400 -0.112 0.000 2.270 207 K HA 0.819 5.122 4.320 -0.028 0.000 0.255 207 K C -0.544 176.045 176.600 -0.017 0.000 0.936 207 K CA -0.571 55.672 56.287 -0.072 0.000 0.809 207 K CB 1.605 34.046 32.500 -0.099 0.000 1.131 207 K HN 0.801 nan 8.250 nan 0.000 0.427 208 S N 0.911 116.635 115.700 0.039 0.000 2.643 208 S HA 0.850 5.303 4.470 -0.028 0.000 0.270 208 S C -1.295 173.415 174.600 0.184 0.000 1.166 208 S CA -1.007 57.227 58.200 0.057 0.000 0.815 208 S CB 0.940 64.121 63.200 -0.031 0.000 1.139 208 S HN 0.477 nan 8.310 nan 0.000 0.472 209 F N -1.158 118.881 119.950 0.148 0.000 2.668 209 F HA 0.738 5.248 4.527 -0.029 0.000 0.309 209 F C -1.646 174.265 175.800 0.184 0.000 1.117 209 F CA -1.057 57.029 58.000 0.143 0.000 0.951 209 F CB 0.889 39.977 39.000 0.146 0.000 1.323 209 F HN 0.508 nan 8.300 nan 0.000 0.451 210 N N 1.825 120.750 118.700 0.376 0.000 2.408 210 N HA 0.280 5.003 4.740 -0.028 0.000 0.280 210 N C -0.884 174.879 175.510 0.421 0.000 1.002 210 N CA -0.695 52.516 53.050 0.268 0.000 0.907 210 N CB 2.138 40.717 38.487 0.154 0.000 1.161 210 N HN 0.786 nan 8.380 nan 0.000 0.488 211 R N 2.656 123.384 120.500 0.380 0.000 2.504 211 R HA -0.043 4.280 4.340 -0.028 0.000 0.291 211 R C 0.020 176.430 176.300 0.183 0.000 0.974 211 R CA 0.638 56.919 56.100 0.302 0.000 1.077 211 R CB -0.078 30.237 30.300 0.024 0.000 0.926 211 R HN 0.892 nan 8.270 nan 0.000 0.407 212 N N 1.610 120.413 118.700 0.172 0.000 3.352 212 N HA 0.014 4.737 4.740 -0.028 0.000 0.325 212 N C -1.388 174.176 175.510 0.090 0.000 1.375 212 N CA -0.573 52.543 53.050 0.110 0.000 0.842 212 N CB 0.271 38.819 38.487 0.101 0.000 1.810 212 N HN 0.747 nan 8.380 nan 0.000 0.418 213 E N 0.000 120.239 120.200 0.065 0.000 2.725 213 E HA 0.000 4.333 4.350 -0.028 0.000 0.291 213 E CA 0.000 56.428 56.400 0.047 0.000 0.976 213 E CB 0.000 29.723 29.700 0.038 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440