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 3mxw_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQTPKF LLVSAGDKVT ITcKASQSVS NDLTWYQQKP GQSPKLLIYY DATA SEQUENCE ASNRYTGVPD RFTGSGYGTD FTFTISTVQA EDLAVYFcQQ DYGSPPTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.314 176.300 0.023 0.000 2.045 1 D CA 0.000 54.011 54.000 0.018 0.000 0.868 1 D CB 0.000 40.810 40.800 0.016 0.000 0.688 2 I N 0.826 121.409 120.570 0.022 0.000 2.395 2 I HA 0.326 4.500 4.170 0.007 0.000 0.289 2 I C 0.006 176.134 176.117 0.018 0.000 1.023 2 I CA -0.776 60.538 61.300 0.024 0.000 1.350 2 I CB 1.072 39.089 38.000 0.027 0.000 1.409 2 I HN -0.012 nan 8.210 nan 0.000 0.507 3 V N 7.262 127.191 119.914 0.025 0.000 2.394 3 V HA 0.339 4.463 4.120 0.007 0.000 0.282 3 V C 0.248 176.361 176.094 0.032 0.000 1.031 3 V CA -0.590 61.729 62.300 0.032 0.000 0.881 3 V CB 1.498 33.343 31.823 0.037 0.000 0.982 3 V HN 0.560 nan 8.190 nan 0.000 0.451 4 M N 3.922 123.542 119.600 0.032 0.000 2.088 4 M HA 0.375 4.859 4.480 0.007 0.000 0.346 4 M C -0.117 176.221 176.300 0.063 0.000 1.111 4 M CA -0.203 55.115 55.300 0.029 0.000 1.017 4 M CB 0.912 33.501 32.600 -0.019 0.000 1.568 4 M HN 0.512 nan 8.290 nan 0.000 0.445 5 T N 3.320 117.920 114.554 0.076 0.000 2.743 5 T HA 0.403 4.757 4.350 0.007 0.000 0.292 5 T C -0.053 174.716 174.700 0.116 0.000 0.972 5 T CA -0.472 61.682 62.100 0.091 0.000 0.967 5 T CB 1.308 70.224 68.868 0.081 0.000 0.926 5 T HN 0.533 nan 8.240 nan 0.000 0.459 6 Q N 2.546 122.423 119.800 0.128 0.000 2.293 6 Q HA 0.598 4.942 4.340 0.007 0.000 0.261 6 Q C -0.697 175.393 176.000 0.150 0.000 0.960 6 Q CA -0.665 55.236 55.803 0.164 0.000 0.882 6 Q CB 1.088 29.930 28.738 0.173 0.000 1.275 6 Q HN 0.831 nan 8.270 nan 0.000 0.445 7 T N 0.977 115.628 114.554 0.163 0.000 2.916 7 T HA 0.629 4.983 4.350 0.007 0.000 0.305 7 T C -2.771 172.004 174.700 0.124 0.000 1.119 7 T CA -1.683 60.495 62.100 0.129 0.000 1.008 7 T CB 1.771 70.704 68.868 0.108 0.000 1.129 7 T HN 0.366 nan 8.240 nan 0.000 0.480 8 P HA 0.332 nan 4.420 nan 0.000 0.277 8 P C 0.328 177.698 177.300 0.117 0.000 1.276 8 P CA -0.549 62.611 63.100 0.099 0.000 0.788 8 P CB 1.002 32.748 31.700 0.077 0.000 1.114 9 K N -0.574 119.912 120.400 0.142 0.000 2.243 9 K HA 0.086 4.410 4.320 0.007 0.000 0.201 9 K C 0.621 177.358 176.600 0.229 0.000 1.051 9 K CA 0.957 57.338 56.287 0.157 0.000 0.970 9 K CB -0.224 32.363 32.500 0.144 0.000 0.755 9 K HN 0.537 nan 8.250 nan 0.000 0.465 10 F N 0.171 120.153 119.950 0.054 0.000 2.628 10 F HA 0.472 5.002 4.527 0.006 0.000 0.309 10 F C -1.994 173.843 175.800 0.061 0.000 1.108 10 F CA -1.113 56.922 58.000 0.058 0.000 0.971 10 F CB 1.307 40.340 39.000 0.054 0.000 1.279 10 F HN -0.267 nan 8.300 nan 0.000 0.441 11 L N 5.925 126.627 121.223 -0.868 0.000 2.408 11 L HA 0.585 4.929 4.340 0.007 0.000 0.268 11 L C -1.679 174.610 176.870 -0.967 0.000 0.986 11 L CA -1.117 53.227 54.840 -0.827 0.000 0.820 11 L CB 2.140 44.009 42.059 -0.316 0.000 1.303 11 L HN 0.705 nan 8.230 nan 0.000 0.411 12 L N 4.327 125.107 121.223 -0.737 0.000 2.305 12 L HA 0.782 5.127 4.340 0.007 0.000 0.284 12 L C -1.107 175.696 176.870 -0.112 0.000 1.013 12 L CA -0.247 54.438 54.840 -0.259 0.000 0.819 12 L CB 1.693 43.769 42.059 0.029 0.000 1.227 12 L HN 0.301 nan 8.230 nan 0.000 0.417 13 V N 3.500 123.380 119.914 -0.056 0.000 2.808 13 V HA 0.503 4.628 4.120 0.007 0.000 0.308 13 V C -0.160 175.918 176.094 -0.026 0.000 1.099 13 V CA -0.661 61.610 62.300 -0.048 0.000 0.920 13 V CB 2.362 34.143 31.823 -0.071 0.000 1.014 13 V HN 0.806 nan 8.190 nan 0.000 0.425 14 S N 2.539 118.222 115.700 -0.029 0.000 2.584 14 S HA 0.623 5.097 4.470 0.007 0.000 0.273 14 S C 0.476 175.048 174.600 -0.047 0.000 1.311 14 S CA -0.072 58.105 58.200 -0.038 0.000 1.034 14 S CB 1.434 64.615 63.200 -0.031 0.000 0.939 14 S HN 1.168 nan 8.310 nan 0.000 0.513 15 A N 1.542 124.331 122.820 -0.052 0.000 2.567 15 A HA 0.467 4.792 4.320 0.007 0.000 0.240 15 A C 1.508 179.059 177.584 -0.055 0.000 1.053 15 A CA 0.474 52.479 52.037 -0.053 0.000 0.755 15 A CB -1.054 17.916 19.000 -0.051 0.000 0.978 15 A HN 1.696 nan 8.150 nan 0.000 0.507 16 G N 2.179 110.939 108.800 -0.065 0.000 2.254 16 G HA2 -0.180 3.784 3.960 0.007 0.000 0.225 16 G HA3 -0.180 3.784 3.960 0.007 0.000 0.225 16 G C 0.014 174.868 174.900 -0.075 0.000 1.003 16 G CA 0.290 45.349 45.100 -0.069 0.000 0.622 16 G HN 0.792 nan 8.290 nan 0.000 0.507 17 D N 0.655 121.011 120.400 -0.073 0.000 2.377 17 D HA 0.466 5.111 4.640 0.007 0.000 0.245 17 D C 0.528 176.768 176.300 -0.100 0.000 1.196 17 D CA -0.035 53.920 54.000 -0.075 0.000 0.962 17 D CB 0.874 41.636 40.800 -0.064 0.000 1.127 17 D HN 0.377 nan 8.370 nan 0.000 0.471 18 K N 0.202 120.541 120.400 -0.102 0.000 2.174 18 K HA 0.398 4.722 4.320 0.007 0.000 0.275 18 K C -1.209 175.314 176.600 -0.129 0.000 1.015 18 K CA -0.543 55.668 56.287 -0.128 0.000 0.933 18 K CB 0.825 33.256 32.500 -0.116 0.000 1.025 18 K HN 0.073 nan 8.250 nan 0.000 0.463 19 V N 3.269 123.084 119.914 -0.166 0.000 2.448 19 V HA 0.301 4.426 4.120 0.007 0.000 0.295 19 V C -0.740 175.248 176.094 -0.177 0.000 1.025 19 V CA -0.615 61.590 62.300 -0.158 0.000 0.859 19 V CB 1.903 33.626 31.823 -0.166 0.000 0.988 19 V HN 0.861 nan 8.190 nan 0.000 0.431 20 T N 6.590 121.071 114.554 -0.122 0.000 2.847 20 T HA 0.653 5.008 4.350 0.007 0.000 0.291 20 T C -0.475 174.200 174.700 -0.042 0.000 0.998 20 T CA -0.140 61.898 62.100 -0.103 0.000 0.967 20 T CB 0.889 69.712 68.868 -0.076 0.000 0.954 20 T HN 0.359 nan 8.240 nan 0.000 0.441 21 I N 2.430 122.986 120.570 -0.022 0.000 2.474 21 I HA 0.459 4.633 4.170 0.007 0.000 0.294 21 I C 0.111 176.318 176.117 0.150 0.000 1.005 21 I CA -0.673 60.665 61.300 0.064 0.000 1.113 21 I CB 2.232 40.273 38.000 0.068 0.000 1.289 21 I HN 0.469 nan 8.210 nan 0.000 0.436 22 T N 4.099 118.797 114.554 0.240 0.000 2.829 22 T HA 0.341 4.696 4.350 0.007 0.000 0.280 22 T C -1.086 173.859 174.700 0.409 0.000 0.999 22 T CA -0.414 61.870 62.100 0.306 0.000 0.983 22 T CB 1.468 70.447 68.868 0.184 0.000 0.968 22 T HN 0.628 nan 8.240 nan 0.000 0.446 23 c N 4.162 123.054 118.600 0.486 0.000 2.396 23 c HA 0.663 5.237 4.570 0.007 0.000 0.321 23 c C -0.867 173.410 174.090 0.312 0.000 1.233 23 c CA -0.747 55.784 56.329 0.336 0.000 1.440 23 c CB -0.204 42.395 42.510 0.148 0.000 2.110 23 c HN 0.901 nan 8.230 nan 0.000 0.473 24 K N 4.373 124.896 120.400 0.204 0.000 2.413 24 K HA 0.675 5.000 4.320 0.007 0.000 0.257 24 K C -0.400 176.280 176.600 0.132 0.000 0.946 24 K CA -0.127 56.262 56.287 0.171 0.000 0.823 24 K CB 1.926 34.493 32.500 0.112 0.000 1.109 24 K HN 0.800 nan 8.250 nan 0.000 0.427 25 A N 1.307 124.218 122.820 0.152 0.000 2.327 25 A HA 0.195 4.519 4.320 0.007 0.000 0.283 25 A C 1.116 178.734 177.584 0.056 0.000 1.127 25 A CA -0.387 51.705 52.037 0.092 0.000 0.810 25 A CB 0.580 19.645 19.000 0.109 0.000 1.066 25 A HN 0.839 nan 8.150 nan 0.000 0.492 26 S N 0.942 116.666 115.700 0.040 0.000 2.474 26 S HA -0.010 4.464 4.470 0.007 0.000 0.235 26 S C 0.596 175.209 174.600 0.021 0.000 0.997 26 S CA 1.048 59.266 58.200 0.031 0.000 0.949 26 S CB -0.492 62.727 63.200 0.030 0.000 0.766 26 S HN 0.965 nan 8.310 nan 0.000 0.517 27 Q N -0.453 119.356 119.800 0.015 0.000 2.590 27 Q HA 0.567 4.911 4.340 0.007 0.000 0.295 27 Q C -0.998 174.977 176.000 -0.042 0.000 0.973 27 Q CA -0.919 54.883 55.803 -0.003 0.000 0.768 27 Q CB 0.956 29.701 28.738 0.012 0.000 1.479 27 Q HN -0.015 nan 8.270 nan 0.000 0.419 28 S N -0.094 115.549 115.700 -0.095 0.000 2.546 28 S HA 0.112 4.586 4.470 0.007 0.000 0.290 28 S C 0.547 174.912 174.600 -0.392 0.000 1.290 28 S CA 0.223 58.299 58.200 -0.207 0.000 1.069 28 S CB 0.186 63.246 63.200 -0.233 0.000 0.846 28 S HN 0.809 nan 8.310 nan 0.000 0.495 29 V N 2.857 122.563 119.914 -0.348 0.000 3.085 29 V HA 0.400 4.524 4.120 0.007 0.000 0.345 29 V C 0.749 176.531 176.094 -0.520 0.000 1.397 29 V CA 0.324 62.347 62.300 -0.461 0.000 1.165 29 V CB -1.113 30.628 31.823 -0.137 0.000 1.153 29 V HN 1.036 nan 8.190 nan 0.000 0.495 30 S N 3.133 118.415 115.700 -0.696 0.000 4.050 30 S HA -0.345 4.129 4.470 0.007 0.000 0.602 30 S C 1.111 175.320 174.600 -0.652 0.000 2.030 30 S CA 2.435 60.176 58.200 -0.766 0.000 4.208 30 S CB -1.325 61.697 63.200 -0.296 0.000 0.290 30 S HN 1.391 nan 8.310 nan 0.000 0.615 31 N N 1.240 119.798 118.700 -0.237 0.000 2.234 31 N HA 0.231 4.975 4.740 0.007 0.000 0.227 31 N C -0.868 174.662 175.510 0.034 0.000 1.151 31 N CA 0.158 53.227 53.050 0.031 0.000 0.865 31 N CB -0.208 38.409 38.487 0.216 0.000 1.066 31 N HN 0.401 nan 8.380 nan 0.000 0.515 32 D N 1.407 121.795 120.400 -0.020 0.000 2.801 32 D HA 0.150 4.795 4.640 0.007 0.000 0.232 32 D C -0.679 175.535 176.300 -0.145 0.000 1.128 32 D CA 0.128 54.142 54.000 0.024 0.000 1.003 32 D CB 0.133 40.993 40.800 0.099 0.000 1.110 32 D HN 0.332 nan 8.370 nan 0.000 0.477 33 L N 0.328 121.418 121.223 -0.221 0.000 2.410 33 L HA 0.392 4.736 4.340 0.007 0.000 0.270 33 L C -0.664 176.008 176.870 -0.330 0.000 0.983 33 L CA -0.227 54.325 54.840 -0.481 0.000 0.822 33 L CB 2.176 43.597 42.059 -1.064 0.000 1.285 33 L HN -0.132 nan 8.230 nan 0.000 0.409 34 T N 2.397 116.693 114.554 -0.430 0.000 2.863 34 T HA 0.499 4.854 4.350 0.007 0.000 0.285 34 T C -1.489 172.890 174.700 -0.535 0.000 1.009 34 T CA -0.168 61.710 62.100 -0.371 0.000 0.989 34 T CB 0.999 69.626 68.868 -0.402 0.000 1.004 34 T HN 0.440 nan 8.240 nan 0.000 0.455 35 W N 1.938 123.068 121.300 -0.283 0.000 2.587 35 W HA 0.640 5.305 4.660 0.009 0.000 0.324 35 W C -0.971 175.341 176.519 -0.346 0.000 1.040 35 W CA -0.773 56.434 57.345 -0.230 0.000 1.222 35 W CB 1.010 30.369 29.460 -0.168 0.000 1.381 35 W HN 0.603 nan 8.180 nan 0.000 0.483 36 Y N 1.124 121.563 120.300 0.231 0.000 2.509 36 Y HA 0.401 4.955 4.550 0.006 0.000 0.341 36 Y C -0.005 175.953 175.900 0.097 0.000 1.038 36 Y CA -1.327 56.861 58.100 0.148 0.000 1.089 36 Y CB 2.040 40.599 38.460 0.165 0.000 1.241 36 Y HN 0.283 nan 8.280 nan 0.000 0.468 37 Q N 2.529 122.408 119.800 0.131 0.000 2.331 37 Q HA 0.334 4.679 4.340 0.007 0.000 0.267 37 Q C -1.520 174.416 176.000 -0.107 0.000 1.006 37 Q CA -0.858 54.812 55.803 -0.221 0.000 0.818 37 Q CB 1.707 30.301 28.738 -0.241 0.000 1.276 37 Q HN 0.791 nan 8.270 nan 0.000 0.450 38 Q N 4.158 123.864 119.800 -0.156 0.000 2.363 38 Q HA 0.319 4.663 4.340 0.007 0.000 0.265 38 Q C -1.247 174.702 176.000 -0.086 0.000 1.032 38 Q CA -0.489 55.293 55.803 -0.035 0.000 0.746 38 Q CB 1.146 29.967 28.738 0.139 0.000 1.237 38 Q HN 0.488 nan 8.270 nan 0.000 0.475 39 K N 3.582 123.941 120.400 -0.068 0.000 2.168 39 K HA 0.326 4.651 4.320 0.007 0.000 0.258 39 K C -2.399 174.191 176.600 -0.017 0.000 1.010 39 K CA -1.768 54.493 56.287 -0.044 0.000 0.929 39 K CB 0.380 32.866 32.500 -0.024 0.000 0.998 39 K HN 0.428 nan 8.250 nan 0.000 0.479 40 P HA -0.097 nan 4.420 nan 0.000 0.260 40 P C 0.350 177.651 177.300 0.001 0.000 1.172 40 P CA 1.016 64.120 63.100 0.007 0.000 0.760 40 P CB 0.223 31.930 31.700 0.012 0.000 0.773 41 G N 1.814 110.614 108.800 0.001 0.000 2.179 41 G HA2 -0.266 3.698 3.960 0.007 0.000 0.257 41 G HA3 -0.266 3.698 3.960 0.007 0.000 0.257 41 G C -0.010 174.882 174.900 -0.014 0.000 1.010 41 G CA -0.100 44.996 45.100 -0.007 0.000 0.736 41 G HN 0.584 nan 8.290 nan 0.000 0.513 42 Q N -0.435 119.355 119.800 -0.017 0.000 2.445 42 Q HA 0.652 4.997 4.340 0.007 0.000 0.281 42 Q C 0.315 176.292 176.000 -0.038 0.000 1.101 42 Q CA -0.297 55.492 55.803 -0.024 0.000 0.833 42 Q CB 1.748 30.476 28.738 -0.018 0.000 1.416 42 Q HN 0.465 nan 8.270 nan 0.000 0.451 43 S N 0.385 116.056 115.700 -0.048 0.000 2.617 43 S HA 0.467 4.941 4.470 0.007 0.000 0.269 43 S C -2.420 172.137 174.600 -0.071 0.000 1.292 43 S CA -1.233 56.920 58.200 -0.078 0.000 1.010 43 S CB 0.252 63.404 63.200 -0.081 0.000 0.944 43 S HN 0.292 nan 8.310 nan 0.000 0.536 44 P HA 0.232 nan 4.420 nan 0.000 0.269 44 P C -0.766 176.538 177.300 0.007 0.000 1.215 44 P CA -0.313 62.743 63.100 -0.074 0.000 0.780 44 P CB 0.372 31.910 31.700 -0.270 0.000 0.898 45 K N 2.660 123.120 120.400 0.099 0.000 2.376 45 K HA 0.368 4.692 4.320 0.007 0.000 0.257 45 K C -0.934 175.776 176.600 0.183 0.000 0.939 45 K CA -1.006 55.342 56.287 0.102 0.000 0.809 45 K CB 0.853 33.376 32.500 0.039 0.000 1.121 45 K HN 0.269 nan 8.250 nan 0.000 0.425 46 L N 6.030 127.313 121.223 0.100 0.000 2.477 46 L HA 0.102 4.446 4.340 0.007 0.000 0.272 46 L C -0.102 176.725 176.870 -0.073 0.000 1.157 46 L CA 0.636 55.409 54.840 -0.112 0.000 0.889 46 L CB 0.288 42.123 42.059 -0.374 0.000 1.158 46 L HN 0.882 nan 8.230 nan 0.000 0.473 47 L N 5.166 126.374 121.223 -0.025 0.000 2.515 47 L HA 0.328 4.672 4.340 0.007 0.000 0.202 47 L C -0.027 176.966 176.870 0.205 0.000 1.056 47 L CA -0.039 54.858 54.840 0.096 0.000 0.847 47 L CB 0.203 42.307 42.059 0.075 0.000 1.131 47 L HN 0.456 nan 8.230 nan 0.000 0.484 48 I N -0.253 120.442 120.570 0.208 0.000 2.647 48 I HA 0.331 4.505 4.170 0.007 0.000 0.295 48 I C -1.042 175.184 176.117 0.181 0.000 1.078 48 I CA -0.624 60.818 61.300 0.237 0.000 1.048 48 I CB 1.799 40.030 38.000 0.385 0.000 1.239 48 I HN 0.024 nan 8.210 nan 0.000 0.421 49 Y N 2.886 123.193 120.300 0.012 0.000 2.638 49 Y HA 0.579 5.133 4.550 0.007 0.000 0.339 49 Y C -0.551 175.362 175.900 0.021 0.000 1.084 49 Y CA -1.533 56.504 58.100 -0.105 0.000 1.068 49 Y CB 0.451 38.730 38.460 -0.302 0.000 1.294 49 Y HN 0.423 nan 8.280 nan 0.000 0.480 50 Y N 0.763 121.124 120.300 0.101 0.000 3.396 50 Y HA -0.211 4.343 4.550 0.008 0.000 0.214 50 Y C 1.399 177.321 175.900 0.038 0.000 1.203 50 Y CA 1.417 59.547 58.100 0.049 0.000 1.401 50 Y CB -2.059 36.432 38.460 0.052 0.000 1.409 50 Y HN 1.504 nan 8.280 nan 0.000 0.594 51 A N -1.925 121.008 122.820 0.189 0.000 3.292 51 A HA -0.375 3.949 4.320 0.007 0.000 0.241 51 A C 1.777 179.530 177.584 0.282 0.000 0.569 51 A CA 3.155 55.350 52.037 0.264 0.000 1.149 51 A CB -2.040 17.197 19.000 0.395 0.000 1.321 51 A HN 1.557 nan 8.150 nan 0.000 0.679 52 S N -1.862 113.932 115.700 0.158 0.000 2.679 52 S HA 0.273 4.747 4.470 0.007 0.000 0.258 52 S C 0.025 174.615 174.600 -0.017 0.000 1.068 52 S CA 0.370 58.629 58.200 0.099 0.000 1.115 52 S CB -0.056 63.208 63.200 0.107 0.000 1.078 52 S HN 0.529 nan 8.310 nan 0.000 0.603 53 N N 3.233 121.818 118.700 -0.192 0.000 2.442 53 N HA 0.285 5.029 4.740 0.007 0.000 0.265 53 N C -0.440 174.907 175.510 -0.272 0.000 1.138 53 N CA 0.038 52.865 53.050 -0.371 0.000 0.956 53 N CB 0.508 38.443 38.487 -0.921 0.000 1.067 53 N HN 0.373 nan 8.380 nan 0.000 0.474 54 R N 1.679 122.151 120.500 -0.048 0.000 2.442 54 R HA 0.069 4.413 4.340 0.007 0.000 0.291 54 R C -0.047 176.379 176.300 0.210 0.000 1.069 54 R CA -0.289 55.869 56.100 0.097 0.000 1.022 54 R CB 0.430 30.791 30.300 0.102 0.000 0.976 54 R HN 0.490 nan 8.270 nan 0.000 0.443 55 Y N 1.736 122.152 120.300 0.193 0.000 2.299 55 Y HA -0.027 4.527 4.550 0.006 0.000 0.335 55 Y C 0.591 176.568 175.900 0.130 0.000 1.287 55 Y CA -0.152 58.086 58.100 0.231 0.000 1.424 55 Y CB 0.725 39.284 38.460 0.166 0.000 1.326 55 Y HN 0.655 nan 8.280 nan 0.000 0.567 56 T N 0.672 114.871 114.554 -0.593 0.000 2.940 56 T HA 0.354 4.709 4.350 0.007 0.000 0.309 56 T C 1.120 175.739 174.700 -0.135 0.000 1.056 56 T CA 0.290 62.173 62.100 -0.361 0.000 1.137 56 T CB 0.379 68.964 68.868 -0.473 0.000 0.976 56 T HN 1.466 nan 8.240 nan 0.000 0.547 57 G N 1.334 110.114 108.800 -0.033 0.000 2.267 57 G HA2 -0.271 3.693 3.960 0.007 0.000 0.257 57 G HA3 -0.271 3.693 3.960 0.007 0.000 0.257 57 G C 0.189 175.145 174.900 0.094 0.000 0.998 57 G CA -0.064 45.057 45.100 0.035 0.000 0.620 57 G HN 1.097 nan 8.290 nan 0.000 0.529 58 V N 3.377 123.365 119.914 0.124 0.000 2.479 58 V HA 0.348 4.472 4.120 0.007 0.000 0.281 58 V C -1.072 175.158 176.094 0.226 0.000 1.031 58 V CA -0.837 61.572 62.300 0.182 0.000 1.038 58 V CB 0.873 32.809 31.823 0.189 0.000 0.981 58 V HN 0.215 nan 8.190 nan 0.000 0.478 59 P HA 0.082 nan 4.420 nan 0.000 0.267 59 P C 0.481 177.895 177.300 0.190 0.000 1.200 59 P CA -0.162 63.081 63.100 0.239 0.000 0.772 59 P CB 0.532 32.386 31.700 0.257 0.000 0.855 60 D N 1.424 121.861 120.400 0.061 0.000 2.228 60 D HA -0.175 4.469 4.640 0.007 0.000 0.203 60 D C 1.801 178.055 176.300 -0.077 0.000 0.988 60 D CA 1.083 55.085 54.000 0.004 0.000 0.864 60 D CB -0.172 40.615 40.800 -0.020 0.000 0.928 60 D HN 0.517 nan 8.370 nan 0.000 0.469 61 R N -0.207 120.184 120.500 -0.182 0.000 2.237 61 R HA -0.065 4.279 4.340 0.007 0.000 0.219 61 R C 0.120 176.117 176.300 -0.505 0.000 1.080 61 R CA 0.457 56.335 56.100 -0.371 0.000 0.995 61 R CB -0.454 29.559 30.300 -0.479 0.000 0.875 61 R HN 0.015 nan 8.270 nan 0.000 0.462 62 F N 2.165 122.027 119.950 -0.147 0.000 2.405 62 F HA 0.321 4.853 4.527 0.008 0.000 0.355 62 F C 0.488 176.139 175.800 -0.248 0.000 1.121 62 F CA -0.395 57.450 58.000 -0.257 0.000 1.112 62 F CB 1.746 40.715 39.000 -0.051 0.000 1.126 62 F HN -0.002 nan 8.300 nan 0.000 0.481 63 T N -0.093 114.309 114.554 -0.254 0.000 2.896 63 T HA 0.897 5.251 4.350 0.007 0.000 0.297 63 T C -0.432 174.126 174.700 -0.238 0.000 1.108 63 T CA -0.997 61.001 62.100 -0.170 0.000 1.004 63 T CB 1.872 70.652 68.868 -0.147 0.000 1.159 63 T HN 0.796 nan 8.240 nan 0.000 0.499 64 G N 0.205 108.979 108.800 -0.044 0.000 2.563 64 G HA2 0.708 4.672 3.960 0.007 0.000 0.302 64 G HA3 0.708 4.672 3.960 0.007 0.000 0.302 64 G C -0.831 174.144 174.900 0.125 0.000 1.301 64 G CA -0.596 44.538 45.100 0.057 0.000 0.965 64 G HN 1.386 nan 8.290 nan 0.000 0.480 65 S N -0.969 114.851 115.700 0.201 0.000 2.638 65 S HA 0.962 5.437 4.470 0.007 0.000 0.274 65 S C -0.121 174.657 174.600 0.297 0.000 1.157 65 S CA -0.084 58.234 58.200 0.197 0.000 0.826 65 S CB 1.765 65.019 63.200 0.089 0.000 1.139 65 S HN 2.645 nan 8.310 nan 0.000 0.474 66 G N -0.450 108.473 108.800 0.205 0.000 2.459 66 G HA2 0.344 4.309 3.960 0.007 0.000 0.685 66 G HA3 0.344 4.309 3.960 0.007 0.000 0.685 66 G C -1.721 173.237 174.900 0.096 0.000 1.303 66 G CA -0.503 44.618 45.100 0.035 0.000 0.907 66 G HN 1.819 nan 8.290 nan 0.000 0.632 67 Y N 0.500 120.587 120.300 -0.356 0.000 2.436 67 Y HA 0.574 5.128 4.550 0.007 0.000 0.327 67 Y C 0.856 176.559 175.900 -0.328 0.000 1.138 67 Y CA 1.422 59.431 58.100 -0.152 0.000 1.042 67 Y CB 1.385 39.824 38.460 -0.036 0.000 1.302 67 Y HN 2.556 nan 8.280 nan 0.000 0.439 68 G N 2.876 111.327 108.800 -0.582 0.000 3.597 68 G HA2 -0.314 3.650 3.960 0.007 0.000 0.256 68 G HA3 -0.314 3.650 3.960 0.007 0.000 0.256 68 G C 0.774 175.554 174.900 -0.199 0.000 1.792 68 G CA 0.852 45.736 45.100 -0.360 0.000 1.219 68 G HN 1.403 nan 8.290 nan 0.000 0.577 69 T N -2.067 112.336 114.554 -0.251 0.000 2.964 69 T HA 0.401 4.755 4.350 0.007 0.000 0.249 69 T C 0.044 174.633 174.700 -0.186 0.000 1.000 69 T CA 1.211 63.257 62.100 -0.091 0.000 0.992 69 T CB 0.662 69.503 68.868 -0.044 0.000 1.087 69 T HN 0.378 nan 8.240 nan 0.000 0.489 70 D N 1.198 121.304 120.400 -0.490 0.000 2.303 70 D HA 0.607 5.252 4.640 0.007 0.000 0.236 70 D C -1.329 174.628 176.300 -0.571 0.000 1.068 70 D CA -0.340 53.465 54.000 -0.324 0.000 0.830 70 D CB 1.018 41.719 40.800 -0.165 0.000 1.109 70 D HN 0.276 nan 8.370 nan 0.000 0.496 71 F N 0.261 120.306 119.950 0.158 0.000 2.565 71 F HA 0.476 5.007 4.527 0.007 0.000 0.313 71 F C 0.391 176.404 175.800 0.356 0.000 1.091 71 F CA -0.688 57.471 58.000 0.266 0.000 0.915 71 F CB 2.323 41.504 39.000 0.301 0.000 1.208 71 F HN -0.099 nan 8.300 nan 0.000 0.453 72 T N 2.716 117.557 114.554 0.479 0.000 2.881 72 T HA 0.448 4.802 4.350 0.007 0.000 0.290 72 T C -1.673 173.059 174.700 0.052 0.000 1.000 72 T CA -0.502 61.742 62.100 0.240 0.000 0.978 72 T CB 1.265 70.189 68.868 0.094 0.000 0.997 72 T HN 0.400 nan 8.240 nan 0.000 0.443 73 F N 2.590 122.248 119.950 -0.486 0.000 2.467 73 F HA 0.654 5.184 4.527 0.006 0.000 0.336 73 F C -0.419 175.090 175.800 -0.486 0.000 1.123 73 F CA -0.248 57.227 58.000 -0.876 0.000 0.964 73 F CB 1.488 39.301 39.000 -1.978 0.000 1.136 73 F HN 0.443 nan 8.300 nan 0.000 0.447 74 T N 7.417 121.374 114.554 -0.995 0.000 2.848 74 T HA 0.555 4.909 4.350 0.007 0.000 0.285 74 T C -0.522 173.686 174.700 -0.821 0.000 0.995 74 T CA -0.474 61.214 62.100 -0.687 0.000 0.970 74 T CB 1.352 69.986 68.868 -0.390 0.000 0.976 74 T HN 0.418 nan 8.240 nan 0.000 0.441 75 I N 2.756 122.975 120.570 -0.586 0.000 2.330 75 I HA 0.214 4.388 4.170 0.007 0.000 0.289 75 I C 1.612 177.503 176.117 -0.378 0.000 1.001 75 I CA -0.625 60.357 61.300 -0.529 0.000 1.193 75 I CB 1.694 39.434 38.000 -0.432 0.000 1.345 75 I HN 0.773 nan 8.210 nan 0.000 0.461 76 S N 3.296 118.782 115.700 -0.357 0.000 2.355 76 S HA -0.091 4.383 4.470 0.007 0.000 0.222 76 S C 0.975 175.452 174.600 -0.205 0.000 1.031 76 S CA 1.123 59.175 58.200 -0.246 0.000 0.993 76 S CB -0.366 62.706 63.200 -0.213 0.000 0.859 76 S HN 0.741 nan 8.310 nan 0.000 0.453 77 T N -0.306 114.113 114.554 -0.225 0.000 3.008 77 T HA 0.611 4.966 4.350 0.007 0.000 0.328 77 T C -0.700 173.886 174.700 -0.189 0.000 1.020 77 T CA -0.725 61.271 62.100 -0.172 0.000 1.043 77 T CB 0.953 69.739 68.868 -0.137 0.000 1.010 77 T HN 0.198 nan 8.240 nan 0.000 0.466 78 V N 3.384 123.202 119.914 -0.160 0.000 2.740 78 V HA 0.315 4.439 4.120 0.007 0.000 0.303 78 V C -0.072 175.972 176.094 -0.084 0.000 1.054 78 V CA 0.388 62.609 62.300 -0.131 0.000 1.106 78 V CB 1.082 32.852 31.823 -0.088 0.000 0.957 78 V HN 0.988 nan 8.190 nan 0.000 0.486 79 Q N 3.531 123.300 119.800 -0.052 0.000 2.359 79 Q HA 0.617 4.961 4.340 0.007 0.000 0.275 79 Q C 1.040 177.047 176.000 0.011 0.000 1.082 79 Q CA -0.207 55.582 55.803 -0.023 0.000 0.849 79 Q CB 1.830 30.559 28.738 -0.016 0.000 1.377 79 Q HN 0.864 nan 8.270 nan 0.000 0.452 80 A N 1.223 124.042 122.820 -0.001 0.000 1.948 80 A HA -0.228 4.096 4.320 0.007 0.000 0.220 80 A C 1.565 179.165 177.584 0.027 0.000 1.177 80 A CA 2.050 54.085 52.037 -0.003 0.000 0.636 80 A CB -0.468 18.517 19.000 -0.024 0.000 0.815 80 A HN 0.821 nan 8.150 nan 0.000 0.449 81 E N -0.068 120.162 120.200 0.050 0.000 2.482 81 E HA -0.128 4.226 4.350 0.007 0.000 0.196 81 E C -0.077 176.602 176.600 0.133 0.000 1.047 81 E CA 0.936 57.381 56.400 0.075 0.000 0.869 81 E CB -0.391 29.354 29.700 0.076 0.000 0.836 81 E HN 0.538 nan 8.360 nan 0.000 0.520 82 D N 1.658 122.165 120.400 0.178 0.000 2.349 82 D HA 0.046 4.690 4.640 0.007 0.000 0.224 82 D C 0.814 177.293 176.300 0.297 0.000 1.029 82 D CA -0.004 54.186 54.000 0.316 0.000 0.879 82 D CB -0.218 40.801 40.800 0.365 0.000 0.906 82 D HN 0.296 nan 8.370 nan 0.000 0.528 83 L N -0.287 121.037 121.223 0.168 0.000 2.559 83 L HA 0.418 4.762 4.340 0.007 0.000 0.274 83 L C -0.074 176.850 176.870 0.090 0.000 1.205 83 L CA -0.156 54.767 54.840 0.139 0.000 0.907 83 L CB 0.286 42.392 42.059 0.078 0.000 1.153 83 L HN -0.063 nan 8.230 nan 0.000 0.490 84 A N 2.790 125.654 122.820 0.073 0.000 2.489 84 A HA 0.643 4.967 4.320 0.007 0.000 0.293 84 A C -1.226 176.274 177.584 -0.140 0.000 1.004 84 A CA -0.458 51.502 52.037 -0.127 0.000 0.626 84 A CB 0.496 19.235 19.000 -0.434 0.000 1.345 84 A HN 0.688 nan 8.150 nan 0.000 0.447 85 V N 1.163 120.940 119.914 -0.229 0.000 2.407 85 V HA 0.488 4.612 4.120 0.007 0.000 0.278 85 V C -1.011 174.772 176.094 -0.517 0.000 1.037 85 V CA -0.144 61.982 62.300 -0.289 0.000 0.900 85 V CB 0.685 32.327 31.823 -0.301 0.000 0.983 85 V HN 0.669 nan 8.190 nan 0.000 0.459 86 Y N 4.341 124.457 120.300 -0.306 0.000 2.342 86 Y HA 0.680 5.234 4.550 0.005 0.000 0.334 86 Y C -0.295 175.435 175.900 -0.283 0.000 1.067 86 Y CA -0.563 57.416 58.100 -0.203 0.000 1.128 86 Y CB 1.468 39.807 38.460 -0.201 0.000 1.200 86 Y HN 0.498 nan 8.280 nan 0.000 0.464 87 F N 1.834 121.960 119.950 0.292 0.000 2.540 87 F HA 0.545 5.077 4.527 0.008 0.000 0.317 87 F C -0.107 175.787 175.800 0.157 0.000 1.104 87 F CA -1.248 56.906 58.000 0.257 0.000 0.913 87 F CB 1.181 40.336 39.000 0.258 0.000 1.170 87 F HN 0.556 nan 8.300 nan 0.000 0.450 88 c N 1.611 120.209 118.600 -0.002 0.000 2.382 88 c HA 0.815 5.390 4.570 0.007 0.000 0.363 88 c C -0.544 173.396 174.090 -0.251 0.000 1.213 88 c CA -0.503 55.455 56.329 -0.618 0.000 2.363 88 c CB 1.386 43.128 42.510 -1.281 0.000 2.397 88 c HN 0.900 nan 8.230 nan 0.000 0.573 89 Q N 1.425 120.963 119.800 -0.437 0.000 2.284 89 Q HA 0.438 4.782 4.340 0.007 0.000 0.269 89 Q C -1.485 174.232 176.000 -0.471 0.000 1.026 89 Q CA -0.069 55.426 55.803 -0.513 0.000 0.831 89 Q CB 2.204 30.524 28.738 -0.696 0.000 1.322 89 Q HN 0.973 nan 8.270 nan 0.000 0.419 90 Q N 1.762 121.324 119.800 -0.398 0.000 2.222 90 Q HA 0.354 4.699 4.340 0.007 0.000 0.252 90 Q C -0.489 175.385 176.000 -0.210 0.000 0.926 90 Q CA -0.249 55.383 55.803 -0.284 0.000 0.899 90 Q CB 1.356 29.972 28.738 -0.203 0.000 1.250 90 Q HN 0.615 nan 8.270 nan 0.000 0.441 91 D N 1.263 121.593 120.400 -0.116 0.000 2.673 91 D HA -0.014 4.630 4.640 0.007 0.000 0.278 91 D C -0.080 176.216 176.300 -0.006 0.000 1.393 91 D CA -0.369 53.589 54.000 -0.070 0.000 0.805 91 D CB -0.271 40.488 40.800 -0.068 0.000 1.110 91 D HN 0.633 nan 8.370 nan 0.000 0.476 92 Y N 2.060 122.304 120.300 -0.093 0.000 2.133 92 Y HA 0.142 4.696 4.550 0.007 0.000 0.287 92 Y C 1.366 177.236 175.900 -0.049 0.000 1.134 92 Y CA 1.715 59.776 58.100 -0.065 0.000 1.133 92 Y CB -0.136 38.282 38.460 -0.070 0.000 0.987 92 Y HN 0.073 nan 8.280 nan 0.000 0.502 93 G N -0.527 108.301 108.800 0.047 0.000 2.462 93 G HA2 0.392 4.356 3.960 0.007 0.000 0.319 93 G HA3 0.392 4.356 3.960 0.007 0.000 0.319 93 G C -1.295 173.578 174.900 -0.046 0.000 1.171 93 G CA -0.479 44.608 45.100 -0.023 0.000 0.920 93 G HN 0.202 nan 8.290 nan 0.000 0.499 94 S N 0.797 116.467 115.700 -0.050 0.000 2.451 94 S HA 0.674 5.149 4.470 0.007 0.000 0.301 94 S C -1.935 172.652 174.600 -0.021 0.000 1.116 94 S CA -1.174 57.002 58.200 -0.041 0.000 1.093 94 S CB 1.280 64.452 63.200 -0.047 0.000 1.017 94 S HN 0.564 nan 8.310 nan 0.000 0.482 95 P HA 0.452 nan 4.420 nan 0.000 0.276 95 P C -2.942 174.338 177.300 -0.033 0.000 1.252 95 P CA -1.778 61.310 63.100 -0.019 0.000 0.802 95 P CB -0.464 31.234 31.700 -0.003 0.000 1.035 96 P HA 0.111 nan 4.420 nan 0.000 0.267 96 P C -0.270 176.964 177.300 -0.110 0.000 1.200 96 P CA 0.470 63.500 63.100 -0.116 0.000 0.772 96 P CB 0.138 31.755 31.700 -0.138 0.000 0.855 97 T N -0.635 113.803 114.554 -0.194 0.000 2.909 97 T HA 0.706 5.060 4.350 0.007 0.000 0.299 97 T C -0.883 173.677 174.700 -0.233 0.000 1.073 97 T CA -0.682 61.366 62.100 -0.086 0.000 0.999 97 T CB 0.785 69.644 68.868 -0.015 0.000 1.098 97 T HN 0.034 nan 8.240 nan 0.000 0.477 98 F N 0.435 120.355 119.950 -0.049 0.000 2.507 98 F HA 0.692 5.223 4.527 0.007 0.000 0.327 98 F C 1.353 177.163 175.800 0.017 0.000 1.068 98 F CA -0.668 57.311 58.000 -0.035 0.000 0.965 98 F CB 1.633 40.581 39.000 -0.087 0.000 1.192 98 F HN 1.009 nan 8.300 nan 0.000 0.476 99 G N 0.144 109.080 108.800 0.227 0.000 2.651 99 G HA2 0.353 4.317 3.960 0.007 0.000 0.260 99 G HA3 0.353 4.317 3.960 0.007 0.000 0.260 99 G C 0.942 176.036 174.900 0.324 0.000 1.216 99 G CA -0.226 44.998 45.100 0.206 0.000 0.913 99 G HN 0.932 nan 8.290 nan 0.000 0.535 100 G N -1.457 107.485 108.800 0.237 0.000 2.813 100 G HA2 0.492 4.456 3.960 0.007 0.000 0.209 100 G HA3 0.492 4.456 3.960 0.007 0.000 0.209 100 G C 0.931 175.965 174.900 0.223 0.000 1.150 100 G CA 0.899 46.140 45.100 0.235 0.000 0.785 100 G HN 1.952 nan 8.290 nan 0.000 0.535 101 G N -1.605 107.260 108.800 0.109 0.000 2.712 101 G HA2 0.155 4.119 3.960 0.007 0.000 0.686 101 G HA3 0.155 4.119 3.960 0.007 0.000 0.686 101 G C -0.614 174.213 174.900 -0.121 0.000 1.181 101 G CA -0.401 44.489 45.100 -0.350 0.000 0.762 101 G HN 0.586 nan 8.290 nan 0.000 0.641 102 T N 1.973 116.452 114.554 -0.124 0.000 2.840 102 T HA 0.507 4.862 4.350 0.007 0.000 0.287 102 T C 0.186 174.920 174.700 0.057 0.000 0.991 102 T CA -0.611 61.510 62.100 0.034 0.000 0.964 102 T CB 1.615 70.546 68.868 0.106 0.000 0.954 102 T HN 0.693 nan 8.240 nan 0.000 0.438 103 K N 3.341 123.801 120.400 0.100 0.000 2.285 103 K HA 0.474 4.799 4.320 0.007 0.000 0.286 103 K C -0.801 175.889 176.600 0.150 0.000 1.072 103 K CA -0.456 55.917 56.287 0.144 0.000 0.913 103 K CB 0.497 33.118 32.500 0.202 0.000 1.067 103 K HN 0.329 nan 8.250 nan 0.000 0.479 104 V N 5.507 125.528 119.914 0.179 0.000 2.333 104 V HA 0.202 4.326 4.120 0.007 0.000 0.274 104 V C -0.271 175.903 176.094 0.134 0.000 1.028 104 V CA -0.546 61.830 62.300 0.126 0.000 0.851 104 V CB 1.048 33.013 31.823 0.237 0.000 1.000 104 V HN 0.817 nan 8.190 nan 0.000 0.456 105 E N 4.755 125.008 120.200 0.090 0.000 2.221 105 E HA 0.576 4.931 4.350 0.007 0.000 0.268 105 E C -1.119 175.549 176.600 0.114 0.000 0.933 105 E CA -0.945 55.558 56.400 0.171 0.000 0.809 105 E CB 2.557 32.460 29.700 0.339 0.000 1.190 105 E HN 0.363 nan 8.360 nan 0.000 0.406 106 I N 2.039 122.684 120.570 0.126 0.000 2.377 106 I HA 0.228 4.402 4.170 0.007 0.000 0.293 106 I C 0.167 176.324 176.117 0.068 0.000 0.987 106 I CA -0.598 60.733 61.300 0.053 0.000 1.185 106 I CB 1.211 39.206 38.000 -0.009 0.000 1.341 106 I HN 0.392 nan 8.210 nan 0.000 0.455 107 K N 7.472 127.889 120.400 0.028 0.000 2.172 107 K HA 0.594 4.918 4.320 0.007 0.000 0.276 107 K C -0.383 176.095 176.600 -0.203 0.000 1.013 107 K CA -0.396 55.898 56.287 0.012 0.000 0.913 107 K CB 1.424 33.974 32.500 0.083 0.000 1.055 107 K HN 0.821 nan 8.250 nan 0.000 0.461 108 R N 0.015 120.217 120.500 -0.497 0.000 2.870 108 R HA 0.333 4.677 4.340 0.007 0.000 0.262 108 R C -0.822 175.320 176.300 -0.263 0.000 1.112 108 R CA -0.979 54.868 56.100 -0.421 0.000 0.976 108 R CB 0.218 30.218 30.300 -0.500 0.000 1.261 108 R HN 0.590 nan 8.270 nan 0.000 0.453 109 T N -0.995 113.494 114.554 -0.108 0.000 2.856 109 T HA 0.254 4.608 4.350 0.007 0.000 0.306 109 T C 0.646 175.449 174.700 0.172 0.000 1.062 109 T CA -0.776 61.349 62.100 0.042 0.000 1.083 109 T CB 0.810 69.700 68.868 0.036 0.000 0.984 109 T HN 0.311 nan 8.240 nan 0.000 0.542 110 V N 1.693 121.756 119.914 0.247 0.000 2.694 110 V HA 0.431 4.556 4.120 0.007 0.000 0.306 110 V C 0.748 177.011 176.094 0.281 0.000 1.054 110 V CA 0.269 62.770 62.300 0.335 0.000 1.161 110 V CB -0.005 31.960 31.823 0.237 0.000 0.916 110 V HN 1.250 nan 8.190 nan 0.000 0.490 111 A N 4.593 127.630 122.820 0.362 0.000 2.375 111 A HA 0.820 5.144 4.320 0.007 0.000 0.295 111 A C -0.038 177.680 177.584 0.222 0.000 1.066 111 A CA -0.213 51.974 52.037 0.251 0.000 0.722 111 A CB 1.272 20.403 19.000 0.219 0.000 1.206 111 A HN 1.326 nan 8.150 nan 0.000 0.435 112 A N 4.202 127.102 122.820 0.134 0.000 2.425 112 A HA 0.655 4.980 4.320 0.007 0.000 0.249 112 A C -2.209 175.363 177.584 -0.020 0.000 1.084 112 A CA -1.077 50.973 52.037 0.022 0.000 0.781 112 A CB -0.388 18.639 19.000 0.045 0.000 1.019 112 A HN 0.591 nan 8.150 nan 0.000 0.490 113 P HA 0.203 nan 4.420 nan 0.000 0.275 113 P C -0.513 176.767 177.300 -0.035 0.000 1.228 113 P CA -0.177 62.908 63.100 -0.026 0.000 0.786 113 P CB 0.928 32.481 31.700 -0.245 0.000 0.927 114 S N 0.987 116.709 115.700 0.037 0.000 2.489 114 S HA 0.340 4.814 4.470 0.007 0.000 0.277 114 S C 0.134 174.628 174.600 -0.177 0.000 1.230 114 S CA -0.518 57.630 58.200 -0.087 0.000 1.053 114 S CB 0.394 63.630 63.200 0.059 0.000 0.955 114 S HN 0.197 nan 8.310 nan 0.000 0.488 115 V N 4.547 124.192 119.914 -0.448 0.000 2.513 115 V HA 0.622 4.746 4.120 0.007 0.000 0.299 115 V C -0.881 174.849 176.094 -0.608 0.000 1.035 115 V CA -0.598 61.507 62.300 -0.325 0.000 0.889 115 V CB 0.923 32.610 31.823 -0.225 0.000 0.988 115 V HN 0.785 nan 8.190 nan 0.000 0.440 116 F N 3.953 123.871 119.950 -0.054 0.000 2.588 116 F HA 0.680 5.209 4.527 0.004 0.000 0.310 116 F C -0.271 175.410 175.800 -0.198 0.000 1.082 116 F CA -0.602 57.297 58.000 -0.167 0.000 0.929 116 F CB 2.061 40.940 39.000 -0.201 0.000 1.254 116 F HN 0.306 nan 8.300 nan 0.000 0.455 117 I N 2.209 122.700 120.570 -0.132 0.000 2.608 117 I HA 0.573 4.748 4.170 0.007 0.000 0.295 117 I C -1.759 174.205 176.117 -0.254 0.000 1.049 117 I CA -0.775 60.520 61.300 -0.007 0.000 1.063 117 I CB 1.708 39.840 38.000 0.220 0.000 1.248 117 I HN 0.470 nan 8.210 nan 0.000 0.424 118 F N 7.066 127.140 119.950 0.206 0.000 2.499 118 F HA 0.521 5.052 4.527 0.006 0.000 0.333 118 F C -2.282 173.472 175.800 -0.077 0.000 1.138 118 F CA -2.119 55.900 58.000 0.032 0.000 0.945 118 F CB 1.305 40.327 39.000 0.037 0.000 1.181 118 F HN 0.237 nan 8.300 nan 0.000 0.435 119 P HA 0.147 nan 4.420 nan 0.000 0.272 119 P C -2.488 174.700 177.300 -0.188 0.000 1.240 119 P CA -1.063 61.731 63.100 -0.509 0.000 0.791 119 P CB -0.118 31.048 31.700 -0.889 0.000 0.978 120 P HA 0.016 nan 4.420 nan 0.000 0.269 120 P C -0.235 176.961 177.300 -0.174 0.000 1.209 120 P CA 0.093 63.047 63.100 -0.243 0.000 0.776 120 P CB 0.185 31.613 31.700 -0.452 0.000 0.876 121 S N 0.829 116.453 115.700 -0.127 0.000 2.585 121 S HA 0.071 4.546 4.470 0.007 0.000 0.273 121 S C 0.879 175.429 174.600 -0.084 0.000 1.339 121 S CA -0.360 57.787 58.200 -0.089 0.000 1.028 121 S CB 0.336 63.492 63.200 -0.073 0.000 0.906 121 S HN 0.349 nan 8.310 nan 0.000 0.528 122 D N 0.978 121.347 120.400 -0.053 0.000 2.144 122 D HA -0.137 4.508 4.640 0.007 0.000 0.199 122 D C 1.727 178.005 176.300 -0.037 0.000 0.984 122 D CA 1.491 55.470 54.000 -0.035 0.000 0.834 122 D CB -0.283 40.507 40.800 -0.016 0.000 0.955 122 D HN 0.893 nan 8.370 nan 0.000 0.465 123 E N 0.632 120.808 120.200 -0.040 0.000 2.058 123 E HA -0.238 4.117 4.350 0.007 0.000 0.194 123 E C 2.035 178.607 176.600 -0.046 0.000 0.997 123 E CA 1.025 57.402 56.400 -0.038 0.000 0.801 123 E CB 0.038 29.716 29.700 -0.038 0.000 0.746 123 E HN 0.247 nan 8.360 nan 0.000 0.450 124 Q N 0.298 120.060 119.800 -0.064 0.000 2.050 124 Q HA -0.168 4.176 4.340 0.007 0.000 0.202 124 Q C 2.476 178.430 176.000 -0.076 0.000 0.980 124 Q CA 1.254 57.012 55.803 -0.075 0.000 0.840 124 Q CB -0.076 28.603 28.738 -0.098 0.000 0.898 124 Q HN 0.375 nan 8.270 nan 0.000 0.424 125 L N 0.641 121.811 121.223 -0.087 0.000 2.043 125 L HA -0.263 4.082 4.340 0.007 0.000 0.212 125 L C 2.553 179.405 176.870 -0.029 0.000 1.075 125 L CA 1.541 56.340 54.840 -0.068 0.000 0.752 125 L CB -0.418 41.610 42.059 -0.052 0.000 0.891 125 L HN 0.209 nan 8.230 nan 0.000 0.432 126 K N -0.166 120.219 120.400 -0.024 0.000 2.113 126 K HA -0.187 4.137 4.320 0.007 0.000 0.208 126 K C 2.154 178.744 176.600 -0.015 0.000 1.047 126 K CA 1.808 58.087 56.287 -0.014 0.000 0.928 126 K CB -0.188 32.304 32.500 -0.014 0.000 0.716 126 K HN 0.417 nan 8.250 nan 0.000 0.446 127 S N -1.107 114.578 115.700 -0.024 0.000 2.561 127 S HA 0.067 4.542 4.470 0.007 0.000 0.225 127 S C 1.285 175.873 174.600 -0.020 0.000 0.977 127 S CA 0.610 58.796 58.200 -0.023 0.000 0.926 127 S CB 0.430 63.613 63.200 -0.029 0.000 0.769 127 S HN 0.456 nan 8.310 nan 0.000 0.533 128 G N -0.445 108.344 108.800 -0.019 0.000 2.179 128 G HA2 -0.151 3.814 3.960 0.007 0.000 0.220 128 G HA3 -0.151 3.814 3.960 0.007 0.000 0.220 128 G C 0.088 174.978 174.900 -0.017 0.000 0.990 128 G CA 0.026 45.120 45.100 -0.010 0.000 0.646 128 G HN 0.683 nan 8.290 nan 0.000 0.517 129 T N 0.037 114.567 114.554 -0.041 0.000 2.906 129 T HA 0.795 5.149 4.350 0.007 0.000 0.295 129 T C -0.392 174.234 174.700 -0.123 0.000 1.061 129 T CA 0.293 62.357 62.100 -0.061 0.000 1.000 129 T CB 2.112 70.947 68.868 -0.056 0.000 1.103 129 T HN 1.512 nan 8.240 nan 0.000 0.486 130 A N 1.701 124.422 122.820 -0.165 0.000 2.375 130 A HA 0.696 5.020 4.320 0.007 0.000 0.291 130 A C -0.308 177.121 177.584 -0.258 0.000 1.160 130 A CA -0.675 51.164 52.037 -0.330 0.000 0.747 130 A CB 0.880 19.513 19.000 -0.611 0.000 1.170 130 A HN 0.626 nan 8.150 nan 0.000 0.458 131 S N 1.193 116.760 115.700 -0.221 0.000 2.442 131 S HA 0.555 5.029 4.470 0.007 0.000 0.297 131 S C -0.139 174.377 174.600 -0.139 0.000 1.131 131 S CA -0.470 57.635 58.200 -0.159 0.000 1.092 131 S CB 1.288 64.427 63.200 -0.101 0.000 0.998 131 S HN 0.593 nan 8.310 nan 0.000 0.478 132 V N 3.974 123.811 119.914 -0.128 0.000 2.417 132 V HA 0.491 4.616 4.120 0.007 0.000 0.291 132 V C -0.258 175.949 176.094 0.189 0.000 1.024 132 V CA -0.704 61.615 62.300 0.032 0.000 0.861 132 V CB 1.567 33.405 31.823 0.025 0.000 0.985 132 V HN 0.643 nan 8.190 nan 0.000 0.436 133 V N 3.795 123.966 119.914 0.429 0.000 2.417 133 V HA 0.394 4.518 4.120 0.007 0.000 0.291 133 V C -0.170 176.337 176.094 0.689 0.000 1.024 133 V CA -0.466 62.148 62.300 0.524 0.000 0.861 133 V CB 1.740 33.758 31.823 0.325 0.000 0.985 133 V HN 1.025 nan 8.190 nan 0.000 0.436 134 c N 7.082 126.051 118.600 0.615 0.000 2.322 134 c HA 0.797 5.371 4.570 0.007 0.000 0.324 134 c C -0.513 173.750 174.090 0.289 0.000 1.284 134 c CA -0.586 55.926 56.329 0.306 0.000 1.606 134 c CB 0.402 42.830 42.510 -0.137 0.000 2.251 134 c HN 0.830 nan 8.230 nan 0.000 0.502 135 L N 6.864 128.282 121.223 0.324 0.000 2.313 135 L HA 0.780 5.124 4.340 0.007 0.000 0.283 135 L C -1.283 175.765 176.870 0.297 0.000 1.013 135 L CA -0.152 54.900 54.840 0.354 0.000 0.816 135 L CB 1.379 43.736 42.059 0.496 0.000 1.236 135 L HN 0.584 nan 8.230 nan 0.000 0.419 136 L N 5.183 126.561 121.223 0.258 0.000 2.316 136 L HA 0.524 4.868 4.340 0.007 0.000 0.280 136 L C -0.491 176.633 176.870 0.424 0.000 1.006 136 L CA -0.098 54.876 54.840 0.223 0.000 0.836 136 L CB 1.192 43.254 42.059 0.004 0.000 1.221 136 L HN 0.597 nan 8.230 nan 0.000 0.418 137 N N 3.023 121.958 118.700 0.392 0.000 2.408 137 N HA 0.384 5.128 4.740 0.007 0.000 0.280 137 N C -0.574 175.121 175.510 0.308 0.000 1.002 137 N CA -0.284 52.977 53.050 0.352 0.000 0.907 137 N CB 0.876 39.587 38.487 0.374 0.000 1.161 137 N HN 0.440 nan 8.380 nan 0.000 0.488 138 N N 1.973 120.783 118.700 0.182 0.000 2.641 138 N HA -0.221 4.524 4.740 0.007 0.000 0.267 138 N C -1.269 174.329 175.510 0.147 0.000 1.087 138 N CA 0.724 53.824 53.050 0.083 0.000 0.731 138 N CB -1.116 37.422 38.487 0.084 0.000 0.886 138 N HN 0.410 nan 8.380 nan 0.000 0.547 139 F N -0.741 119.260 119.950 0.084 0.000 2.575 139 F HA 0.816 5.345 4.527 0.003 0.000 0.330 139 F C -0.559 175.402 175.800 0.267 0.000 1.056 139 F CA -1.268 56.752 58.000 0.034 0.000 0.964 139 F CB 1.219 40.054 39.000 -0.274 0.000 1.258 139 F HN 0.044 nan 8.300 nan 0.000 0.484 140 Y N 2.264 122.798 120.300 0.389 0.000 2.482 140 Y HA 0.525 5.085 4.550 0.016 0.000 0.334 140 Y C -2.929 173.284 175.900 0.521 0.000 1.091 140 Y CA -2.269 56.080 58.100 0.415 0.000 1.027 140 Y CB 2.531 41.137 38.460 0.244 0.000 1.306 140 Y HN 0.513 nan 8.280 nan 0.000 0.446 141 P HA 0.242 nan 4.420 nan 0.000 0.289 141 P C 0.138 177.378 177.300 -0.101 0.000 1.299 141 P CA -0.112 62.483 63.100 -0.842 0.000 0.766 141 P CB 1.191 32.492 31.700 -0.666 0.000 1.226 142 R N -0.697 119.593 120.500 -0.350 0.000 2.159 142 R HA -0.121 4.223 4.340 0.007 0.000 0.237 142 R C 0.216 176.579 176.300 0.104 0.000 1.131 142 R CA 1.112 57.065 56.100 -0.245 0.000 0.982 142 R CB -0.426 29.511 30.300 -0.604 0.000 0.868 142 R HN 0.525 nan 8.270 nan 0.000 0.453 143 E N 0.067 120.260 120.200 -0.010 0.000 2.406 143 E HA 0.131 4.486 4.350 0.007 0.000 0.258 143 E C -1.090 175.523 176.600 0.022 0.000 1.043 143 E CA 0.457 56.840 56.400 -0.028 0.000 0.929 143 E CB 1.134 30.768 29.700 -0.109 0.000 0.969 143 E HN 0.305 nan 8.360 nan 0.000 0.462 144 A N 3.919 126.744 122.820 0.008 0.000 2.517 144 A HA 0.520 4.844 4.320 0.007 0.000 0.297 144 A C -1.071 176.469 177.584 -0.073 0.000 1.050 144 A CA -0.879 51.124 52.037 -0.057 0.000 0.694 144 A CB 1.320 20.162 19.000 -0.264 0.000 1.277 144 A HN 0.417 nan 8.150 nan 0.000 0.400 145 K N 1.953 122.301 120.400 -0.087 0.000 2.235 145 K HA 0.656 4.980 4.320 0.007 0.000 0.266 145 K C -1.406 175.128 176.600 -0.109 0.000 0.980 145 K CA -0.395 55.846 56.287 -0.077 0.000 0.849 145 K CB 1.481 33.943 32.500 -0.064 0.000 1.098 145 K HN 0.466 nan 8.250 nan 0.000 0.445 146 V N 4.707 124.560 119.914 -0.102 0.000 2.435 146 V HA 0.296 4.420 4.120 0.007 0.000 0.290 146 V C -0.591 175.419 176.094 -0.141 0.000 1.030 146 V CA -0.646 61.554 62.300 -0.167 0.000 0.881 146 V CB 1.532 33.252 31.823 -0.172 0.000 0.983 146 V HN 0.803 nan 8.190 nan 0.000 0.445 147 Q N 3.345 123.028 119.800 -0.196 0.000 2.310 147 Q HA 0.374 4.718 4.340 0.007 0.000 0.270 147 Q C -1.572 174.335 176.000 -0.155 0.000 1.025 147 Q CA -0.455 55.286 55.803 -0.105 0.000 0.772 147 Q CB 2.479 31.180 28.738 -0.061 0.000 1.253 147 Q HN 0.729 nan 8.270 nan 0.000 0.450 148 W N 2.774 124.074 121.300 -0.000 0.000 2.315 148 W HA 0.347 5.012 4.660 0.010 0.000 0.316 148 W C 0.094 176.590 176.519 -0.038 0.000 1.211 148 W CA -0.276 57.070 57.345 0.003 0.000 1.201 148 W CB 0.986 30.466 29.460 0.033 0.000 1.184 148 W HN 0.205 nan 8.180 nan 0.000 0.544 149 K N 2.415 122.930 120.400 0.192 0.000 2.378 149 K HA 0.656 4.981 4.320 0.007 0.000 0.252 149 K C -1.381 175.184 176.600 -0.059 0.000 0.931 149 K CA -1.084 55.222 56.287 0.032 0.000 0.794 149 K CB 2.501 34.983 32.500 -0.029 0.000 1.181 149 K HN 0.120 nan 8.250 nan 0.000 0.425 150 V N 2.823 122.617 119.914 -0.200 0.000 2.443 150 V HA 0.107 4.231 4.120 0.007 0.000 0.293 150 V C -0.527 175.323 176.094 -0.406 0.000 1.021 150 V CA -0.757 61.259 62.300 -0.473 0.000 0.848 150 V CB 1.352 32.808 31.823 -0.612 0.000 0.998 150 V HN 0.866 nan 8.190 nan 0.000 0.424 151 D N 4.140 124.323 120.400 -0.362 0.000 2.701 151 D HA -0.228 4.416 4.640 0.007 0.000 0.235 151 D C 1.024 177.237 176.300 -0.145 0.000 1.155 151 D CA 1.494 55.372 54.000 -0.204 0.000 0.649 151 D CB -0.817 39.902 40.800 -0.134 0.000 1.050 151 D HN 0.981 nan 8.370 nan 0.000 0.425 152 N N -2.306 116.311 118.700 -0.138 0.000 2.936 152 N HA -0.260 4.484 4.740 0.007 0.000 0.236 152 N C -0.242 175.218 175.510 -0.083 0.000 0.930 152 N CA 1.467 54.461 53.050 -0.093 0.000 0.966 152 N CB -0.805 37.641 38.487 -0.069 0.000 1.090 152 N HN 0.585 nan 8.380 nan 0.000 0.592 153 A N 0.289 123.044 122.820 -0.109 0.000 2.289 153 A HA 0.568 4.893 4.320 0.007 0.000 0.298 153 A C 0.008 177.553 177.584 -0.065 0.000 1.208 153 A CA -0.400 51.585 52.037 -0.088 0.000 0.845 153 A CB 0.444 19.378 19.000 -0.110 0.000 1.125 153 A HN 0.229 nan 8.150 nan 0.000 0.517 154 L N 2.734 123.937 121.223 -0.034 0.000 2.455 154 L HA 0.139 4.483 4.340 0.007 0.000 0.272 154 L C 0.569 177.444 176.870 0.008 0.000 1.174 154 L CA 0.723 55.561 54.840 -0.003 0.000 0.869 154 L CB 0.417 42.476 42.059 -0.001 0.000 1.130 154 L HN 0.610 nan 8.230 nan 0.000 0.474 155 Q N 2.245 122.076 119.800 0.051 0.000 2.259 155 Q HA 0.548 4.892 4.340 0.007 0.000 0.249 155 Q C -0.338 175.701 176.000 0.065 0.000 0.914 155 Q CA -0.278 55.556 55.803 0.053 0.000 0.904 155 Q CB 1.768 30.562 28.738 0.092 0.000 1.213 155 Q HN 0.688 nan 8.270 nan 0.000 0.428 156 S N -1.305 114.418 115.700 0.038 0.000 2.547 156 S HA 0.709 5.184 4.470 0.007 0.000 0.281 156 S C 0.489 175.106 174.600 0.028 0.000 1.118 156 S CA -0.115 58.109 58.200 0.040 0.000 0.947 156 S CB 1.827 65.043 63.200 0.028 0.000 1.053 156 S HN 0.911 nan 8.310 nan 0.000 0.482 157 G N 2.353 111.172 108.800 0.032 0.000 2.175 157 G HA2 -0.261 3.703 3.960 0.007 0.000 0.244 157 G HA3 -0.261 3.703 3.960 0.007 0.000 0.244 157 G C 0.116 175.022 174.900 0.010 0.000 0.982 157 G CA 0.219 45.331 45.100 0.021 0.000 0.641 157 G HN 1.256 nan 8.290 nan 0.000 0.527 158 N N -0.677 118.023 118.700 -0.001 0.000 2.299 158 N HA 0.372 5.116 4.740 0.007 0.000 0.246 158 N C 0.244 175.712 175.510 -0.071 0.000 1.254 158 N CA 0.243 53.273 53.050 -0.033 0.000 0.879 158 N CB 0.917 39.378 38.487 -0.044 0.000 1.214 158 N HN 0.634 nan 8.380 nan 0.000 0.510 159 S N -0.106 115.583 115.700 -0.018 0.000 2.570 159 S HA 0.473 4.948 4.470 0.007 0.000 0.286 159 S C -1.156 173.484 174.600 0.066 0.000 1.099 159 S CA -0.662 57.541 58.200 0.006 0.000 0.913 159 S CB 2.622 65.882 63.200 0.101 0.000 1.085 159 S HN 0.178 nan 8.310 nan 0.000 0.480 160 Q N 0.301 120.154 119.800 0.088 0.000 2.389 160 Q HA 0.569 4.913 4.340 0.007 0.000 0.277 160 Q C -1.434 174.645 176.000 0.132 0.000 1.082 160 Q CA -0.671 55.188 55.803 0.092 0.000 0.810 160 Q CB 2.832 31.605 28.738 0.058 0.000 1.374 160 Q HN 0.833 nan 8.270 nan 0.000 0.422 161 E N 0.511 120.781 120.200 0.116 0.000 2.312 161 E HA 0.609 4.964 4.350 0.007 0.000 0.267 161 E C -1.674 174.988 176.600 0.103 0.000 0.894 161 E CA -0.427 56.050 56.400 0.129 0.000 0.773 161 E CB 2.242 32.014 29.700 0.121 0.000 1.241 161 E HN 0.419 nan 8.360 nan 0.000 0.432 162 S N 2.234 118.002 115.700 0.113 0.000 2.546 162 S HA 0.443 4.917 4.470 0.007 0.000 0.272 162 S C -1.773 172.900 174.600 0.122 0.000 1.140 162 S CA -0.671 57.588 58.200 0.098 0.000 0.920 162 S CB 1.716 64.966 63.200 0.082 0.000 1.083 162 S HN 0.302 nan 8.310 nan 0.000 0.476 163 V N 4.539 124.520 119.914 0.113 0.000 2.547 163 V HA 0.766 4.891 4.120 0.007 0.000 0.299 163 V C 0.549 176.719 176.094 0.127 0.000 1.040 163 V CA -0.014 62.368 62.300 0.137 0.000 0.913 163 V CB 1.768 33.660 31.823 0.115 0.000 0.992 163 V HN 1.161 nan 8.190 nan 0.000 0.449 164 T N 3.527 118.165 114.554 0.140 0.000 2.828 164 T HA 0.347 4.701 4.350 0.007 0.000 0.290 164 T C 0.245 175.048 174.700 0.173 0.000 1.019 164 T CA -0.482 61.687 62.100 0.116 0.000 1.031 164 T CB 0.740 69.649 68.868 0.068 0.000 1.001 164 T HN 0.909 nan 8.240 nan 0.000 0.531 165 E N 0.990 121.257 120.200 0.112 0.000 2.425 165 E HA -0.020 4.334 4.350 0.007 0.000 0.258 165 E C -0.040 176.565 176.600 0.008 0.000 1.151 165 E CA -0.467 56.001 56.400 0.113 0.000 0.958 165 E CB 0.402 30.137 29.700 0.058 0.000 0.968 165 E HN 0.813 nan 8.360 nan 0.000 0.451 166 Q N 0.453 120.200 119.800 -0.087 0.000 2.364 166 Q HA -0.012 4.332 4.340 0.007 0.000 0.267 166 Q C -0.806 175.040 176.000 -0.258 0.000 0.999 166 Q CA -0.032 55.483 55.803 -0.479 0.000 0.886 166 Q CB 0.586 29.090 28.738 -0.389 0.000 1.243 166 Q HN 0.517 nan 8.270 nan 0.000 0.415 167 D N 0.768 120.993 120.400 -0.292 0.000 2.351 167 D HA 0.043 4.687 4.640 0.007 0.000 0.251 167 D C 0.140 176.375 176.300 -0.108 0.000 1.137 167 D CA 0.157 54.065 54.000 -0.155 0.000 0.879 167 D CB 0.912 41.629 40.800 -0.139 0.000 1.181 167 D HN 0.495 nan 8.370 nan 0.000 0.448 168 S N 2.340 118.005 115.700 -0.058 0.000 2.522 168 S HA -0.039 4.436 4.470 0.007 0.000 0.227 168 S C 1.265 175.852 174.600 -0.022 0.000 0.986 168 S CA 0.599 58.783 58.200 -0.027 0.000 0.929 168 S CB 0.099 63.297 63.200 -0.003 0.000 0.769 168 S HN 0.471 nan 8.310 nan 0.000 0.529 169 K N 0.871 121.251 120.400 -0.033 0.000 2.262 169 K HA 0.049 4.373 4.320 0.007 0.000 0.200 169 K C 0.926 177.503 176.600 -0.037 0.000 1.058 169 K CA 1.086 57.358 56.287 -0.025 0.000 0.974 169 K CB 0.150 32.640 32.500 -0.016 0.000 0.910 169 K HN 0.274 nan 8.250 nan 0.000 0.484 170 D N -1.054 119.314 120.400 -0.054 0.000 2.469 170 D HA 0.067 4.711 4.640 0.007 0.000 0.213 170 D C -0.211 176.030 176.300 -0.098 0.000 1.135 170 D CA -0.040 53.924 54.000 -0.060 0.000 0.834 170 D CB 0.580 41.358 40.800 -0.036 0.000 1.009 170 D HN -0.096 nan 8.370 nan 0.000 0.507 171 S N -0.777 114.846 115.700 -0.129 0.000 3.476 171 S HA -0.192 4.282 4.470 0.007 0.000 0.309 171 S C 0.646 175.114 174.600 -0.221 0.000 1.222 171 S CA 1.094 59.183 58.200 -0.185 0.000 0.922 171 S CB -2.800 60.289 63.200 -0.185 0.000 1.023 171 S HN 0.851 nan 8.310 nan 0.000 0.591 172 T N -1.384 113.047 114.554 -0.204 0.000 2.897 172 T HA 0.739 5.093 4.350 0.007 0.000 0.278 172 T C -0.245 174.155 174.700 -0.500 0.000 0.981 172 T CA -0.582 61.416 62.100 -0.170 0.000 0.973 172 T CB 0.888 69.718 68.868 -0.063 0.000 1.092 172 T HN 0.191 nan 8.240 nan 0.000 0.543 173 Y N -0.894 119.206 120.300 -0.333 0.000 2.562 173 Y HA 0.657 5.212 4.550 0.007 0.000 0.343 173 Y C 0.467 175.937 175.900 -0.716 0.000 1.025 173 Y CA -0.918 56.886 58.100 -0.494 0.000 1.082 173 Y CB 2.547 40.649 38.460 -0.597 0.000 1.264 173 Y HN 0.763 nan 8.280 nan 0.000 0.478 174 S N 1.635 117.228 115.700 -0.179 0.000 2.599 174 S HA 0.767 5.242 4.470 0.007 0.000 0.294 174 S C -1.702 173.045 174.600 0.244 0.000 1.094 174 S CA -0.817 57.414 58.200 0.052 0.000 0.931 174 S CB 2.011 65.275 63.200 0.107 0.000 1.093 174 S HN 0.571 nan 8.310 nan 0.000 0.488 175 L N 1.255 122.739 121.223 0.435 0.000 2.455 175 L HA 0.753 5.097 4.340 0.007 0.000 0.264 175 L C -1.002 176.023 176.870 0.258 0.000 0.968 175 L CA -0.124 54.925 54.840 0.348 0.000 0.827 175 L CB 2.114 44.435 42.059 0.438 0.000 1.317 175 L HN 0.673 nan 8.230 nan 0.000 0.407 176 S N 2.327 118.148 115.700 0.203 0.000 2.473 176 S HA 0.704 5.178 4.470 0.007 0.000 0.307 176 S C -1.087 173.635 174.600 0.205 0.000 1.094 176 S CA -0.374 57.945 58.200 0.198 0.000 1.070 176 S CB 1.652 64.945 63.200 0.156 0.000 1.019 176 S HN 0.675 nan 8.310 nan 0.000 0.480 177 S N 3.027 118.886 115.700 0.265 0.000 2.502 177 S HA 0.695 5.169 4.470 0.007 0.000 0.304 177 S C -1.014 173.881 174.600 0.492 0.000 1.097 177 S CA -0.400 58.014 58.200 0.356 0.000 1.045 177 S CB 1.281 64.705 63.200 0.373 0.000 1.019 177 S HN 0.728 nan 8.310 nan 0.000 0.481 178 T N 4.997 119.749 114.554 0.329 0.000 2.786 178 T HA 0.431 4.785 4.350 0.007 0.000 0.283 178 T C -0.822 173.842 174.700 -0.061 0.000 0.992 178 T CA -0.390 61.810 62.100 0.167 0.000 0.954 178 T CB 1.010 69.924 68.868 0.076 0.000 0.934 178 T HN 0.557 nan 8.240 nan 0.000 0.440 179 L N 4.181 125.132 121.223 -0.454 0.000 2.265 179 L HA 0.549 4.893 4.340 0.007 0.000 0.288 179 L C -0.219 176.443 176.870 -0.346 0.000 1.058 179 L CA 0.296 54.714 54.840 -0.703 0.000 0.809 179 L CB 0.844 41.992 42.059 -1.518 0.000 1.179 179 L HN 0.577 nan 8.230 nan 0.000 0.429 180 T N 6.668 121.099 114.554 -0.206 0.000 2.786 180 T HA 0.627 4.981 4.350 0.007 0.000 0.283 180 T C -0.380 174.276 174.700 -0.073 0.000 0.992 180 T CA -0.346 61.680 62.100 -0.123 0.000 0.954 180 T CB 0.730 69.549 68.868 -0.081 0.000 0.934 180 T HN 0.425 nan 8.240 nan 0.000 0.440 181 L N 2.071 123.267 121.223 -0.046 0.000 2.333 181 L HA 0.620 4.964 4.340 0.007 0.000 0.263 181 L C 0.712 177.596 176.870 0.022 0.000 1.014 181 L CA -1.270 53.586 54.840 0.026 0.000 0.820 181 L CB 2.123 44.260 42.059 0.130 0.000 1.352 181 L HN 0.683 nan 8.230 nan 0.000 0.421 182 S N -0.108 115.621 115.700 0.048 0.000 2.579 182 S HA 0.060 4.535 4.470 0.007 0.000 0.275 182 S C 0.900 175.549 174.600 0.081 0.000 1.345 182 S CA -0.379 57.847 58.200 0.043 0.000 1.031 182 S CB 1.162 64.388 63.200 0.043 0.000 0.892 182 S HN 0.784 nan 8.310 nan 0.000 0.529 183 K N 1.685 122.120 120.400 0.058 0.000 2.089 183 K HA -0.227 4.097 4.320 0.007 0.000 0.210 183 K C 2.192 178.878 176.600 0.144 0.000 1.048 183 K CA 1.597 57.945 56.287 0.101 0.000 0.926 183 K CB -0.901 31.632 32.500 0.056 0.000 0.714 183 K HN 0.816 nan 8.250 nan 0.000 0.448 184 A N 1.510 124.385 122.820 0.090 0.000 1.877 184 A HA -0.205 4.120 4.320 0.007 0.000 0.216 184 A C 1.725 179.353 177.584 0.074 0.000 1.186 184 A CA 2.083 54.160 52.037 0.067 0.000 0.620 184 A CB -0.594 18.430 19.000 0.041 0.000 0.822 184 A HN 0.405 nan 8.150 nan 0.000 0.443 185 D N -1.788 118.680 120.400 0.112 0.000 2.117 185 D HA -0.137 4.507 4.640 0.007 0.000 0.198 185 D C 1.703 178.155 176.300 0.252 0.000 0.982 185 D CA 1.483 55.575 54.000 0.153 0.000 0.828 185 D CB -0.559 40.351 40.800 0.185 0.000 0.967 185 D HN 0.562 nan 8.370 nan 0.000 0.464 186 Y N 1.898 122.293 120.300 0.159 0.000 2.151 186 Y HA -0.209 4.345 4.550 0.007 0.000 0.284 186 Y C 1.743 177.764 175.900 0.203 0.000 1.166 186 Y CA 1.692 59.919 58.100 0.211 0.000 1.163 186 Y CB -0.087 38.405 38.460 0.054 0.000 0.974 186 Y HN 0.013 nan 8.280 nan 0.000 0.511 187 E N -0.438 119.802 120.200 0.068 0.000 2.511 187 E HA -0.091 4.263 4.350 0.007 0.000 0.196 187 E C 1.640 178.170 176.600 -0.116 0.000 1.066 187 E CA 0.266 56.637 56.400 -0.049 0.000 0.871 187 E CB 0.026 29.745 29.700 0.033 0.000 0.863 187 E HN 0.503 nan 8.360 nan 0.000 0.520 188 K N -0.181 120.095 120.400 -0.205 0.000 2.418 188 K HA 0.044 4.368 4.320 0.007 0.000 0.195 188 K C 0.056 176.294 176.600 -0.603 0.000 1.035 188 K CA 0.478 56.502 56.287 -0.439 0.000 1.003 188 K CB 0.266 32.399 32.500 -0.613 0.000 0.793 188 K HN 0.182 nan 8.250 nan 0.000 0.494 189 H N -1.413 117.632 119.070 -0.041 0.000 2.834 189 H HA 0.223 4.783 4.556 0.007 0.000 0.369 189 H C 0.534 175.820 175.328 -0.070 0.000 1.174 189 H CA -0.814 55.174 56.048 -0.099 0.000 1.165 189 H CB 2.281 31.916 29.762 -0.212 0.000 1.820 189 H HN -0.237 nan 8.280 nan 0.000 0.558 190 K N 0.632 121.037 120.400 0.009 0.000 2.266 190 K HA 0.223 4.547 4.320 0.007 0.000 0.209 190 K C -0.422 176.170 176.600 -0.013 0.000 1.065 190 K CA 0.376 56.672 56.287 0.015 0.000 0.946 190 K CB 0.695 33.193 32.500 -0.004 0.000 1.069 190 K HN 0.298 nan 8.250 nan 0.000 0.472 191 V N 2.832 122.635 119.914 -0.184 0.000 2.364 191 V HA 0.246 4.370 4.120 0.007 0.000 0.272 191 V C -1.126 174.677 176.094 -0.485 0.000 1.036 191 V CA -0.537 61.627 62.300 -0.225 0.000 0.880 191 V CB 0.478 32.207 31.823 -0.156 0.000 0.991 191 V HN 0.156 nan 8.190 nan 0.000 0.460 192 Y N 3.087 123.112 120.300 -0.459 0.000 2.334 192 Y HA 0.726 5.280 4.550 0.007 0.000 0.336 192 Y C 0.355 176.093 175.900 -0.270 0.000 0.960 192 Y CA -0.406 57.442 58.100 -0.420 0.000 1.164 192 Y CB 1.956 39.947 38.460 -0.782 0.000 1.155 192 Y HN 0.730 nan 8.280 nan 0.000 0.478 193 A N 2.187 125.047 122.820 0.067 0.000 2.414 193 A HA 0.650 4.974 4.320 0.007 0.000 0.306 193 A C -1.458 176.126 177.584 -0.001 0.000 1.054 193 A CA -0.724 51.329 52.037 0.026 0.000 0.724 193 A CB 1.045 20.017 19.000 -0.047 0.000 1.267 193 A HN 0.837 nan 8.150 nan 0.000 0.418 194 c N 2.297 120.774 118.600 -0.204 0.000 2.281 194 c HA 0.687 5.262 4.570 0.007 0.000 0.323 194 c C -0.173 173.723 174.090 -0.322 0.000 1.270 194 c CA -0.365 55.637 56.329 -0.545 0.000 1.559 194 c CB -0.253 41.805 42.510 -0.753 0.000 2.239 194 c HN 0.895 nan 8.230 nan 0.000 0.488 195 E N 4.709 124.736 120.200 -0.288 0.000 2.133 195 E HA 0.572 4.926 4.350 0.007 0.000 0.274 195 E C -1.321 175.161 176.600 -0.197 0.000 0.930 195 E CA -0.321 55.964 56.400 -0.192 0.000 0.770 195 E CB 1.504 31.125 29.700 -0.132 0.000 1.104 195 E HN 0.652 nan 8.360 nan 0.000 0.403 196 V N 4.118 123.929 119.914 -0.172 0.000 2.417 196 V HA 0.324 4.448 4.120 0.007 0.000 0.291 196 V C -0.177 175.846 176.094 -0.119 0.000 1.024 196 V CA -0.583 61.616 62.300 -0.167 0.000 0.861 196 V CB 1.884 33.592 31.823 -0.192 0.000 0.985 196 V HN 0.716 nan 8.190 nan 0.000 0.436 197 T N 4.274 118.767 114.554 -0.102 0.000 2.797 197 T HA 0.651 5.005 4.350 0.007 0.000 0.279 197 T C -0.940 173.742 174.700 -0.030 0.000 0.991 197 T CA -0.390 61.671 62.100 -0.065 0.000 0.979 197 T CB 0.822 69.650 68.868 -0.066 0.000 0.943 197 T HN 0.893 nan 8.240 nan 0.000 0.444 198 H N 0.806 119.801 119.070 -0.125 0.000 3.085 198 H HA 0.261 4.819 4.556 0.003 0.000 0.356 198 H C 0.883 176.175 175.328 -0.061 0.000 1.178 198 H CA -0.478 55.498 56.048 -0.120 0.000 1.214 198 H CB 1.395 31.046 29.762 -0.186 0.000 1.881 198 H HN 0.519 nan 8.280 nan 0.000 0.538 199 Q N 2.380 121.913 119.800 -0.445 0.000 2.197 199 Q HA -0.173 4.171 4.340 0.007 0.000 0.211 199 Q C 1.753 177.757 176.000 0.006 0.000 0.993 199 Q CA 2.058 57.726 55.803 -0.224 0.000 0.883 199 Q CB -0.162 28.387 28.738 -0.315 0.000 0.916 199 Q HN 0.850 nan 8.270 nan 0.000 0.418 200 G N -0.635 108.320 108.800 0.259 0.000 2.744 200 G HA2 0.081 4.046 3.960 0.007 0.000 0.211 200 G HA3 0.081 4.046 3.960 0.007 0.000 0.211 200 G C 0.228 175.216 174.900 0.148 0.000 1.143 200 G CA -0.049 45.208 45.100 0.262 0.000 0.788 200 G HN 0.082 nan 8.290 nan 0.000 0.534 201 L N 0.359 121.653 121.223 0.119 0.000 2.309 201 L HA 0.316 4.661 4.340 0.007 0.000 0.282 201 L C 1.442 178.324 176.870 0.020 0.000 1.036 201 L CA -0.649 54.218 54.840 0.046 0.000 0.806 201 L CB 1.978 44.049 42.059 0.020 0.000 1.220 201 L HN -0.075 nan 8.230 nan 0.000 0.429 202 S N 0.527 116.232 115.700 0.008 0.000 2.382 202 S HA -0.074 4.401 4.470 0.007 0.000 0.228 202 S C 0.614 175.208 174.600 -0.009 0.000 1.027 202 S CA 1.230 59.431 58.200 0.000 0.000 0.991 202 S CB -0.037 63.162 63.200 -0.002 0.000 0.823 202 S HN 0.852 nan 8.310 nan 0.000 0.469 203 S N -0.392 115.299 115.700 -0.016 0.000 2.596 203 S HA 0.602 5.076 4.470 0.007 0.000 0.270 203 S C -3.474 171.106 174.600 -0.033 0.000 1.155 203 S CA -1.705 56.481 58.200 -0.024 0.000 0.827 203 S CB 1.004 64.189 63.200 -0.025 0.000 1.130 203 S HN -0.138 nan 8.310 nan 0.000 0.467 204 P HA 0.319 nan 4.420 nan 0.000 0.268 204 P C -1.056 176.206 177.300 -0.065 0.000 1.205 204 P CA -0.395 62.672 63.100 -0.056 0.000 0.771 204 P CB 0.387 32.050 31.700 -0.061 0.000 0.858 205 V N 3.559 123.424 119.914 -0.082 0.000 2.394 205 V HA 0.300 4.424 4.120 0.007 0.000 0.282 205 V C 0.316 176.344 176.094 -0.109 0.000 1.031 205 V CA -0.022 62.222 62.300 -0.093 0.000 0.881 205 V CB 1.518 33.275 31.823 -0.109 0.000 0.982 205 V HN 0.531 nan 8.190 nan 0.000 0.451 206 T N 5.746 120.243 114.554 -0.096 0.000 2.779 206 T HA 0.475 4.829 4.350 0.007 0.000 0.280 206 T C -0.405 174.242 174.700 -0.088 0.000 0.987 206 T CA -0.789 61.252 62.100 -0.099 0.000 0.966 206 T CB 1.030 69.851 68.868 -0.079 0.000 0.933 206 T HN 0.396 nan 8.240 nan 0.000 0.442 207 K N 2.594 122.939 120.400 -0.093 0.000 2.244 207 K HA 0.719 5.043 4.320 0.007 0.000 0.260 207 K C -0.269 176.335 176.600 0.006 0.000 0.951 207 K CA -0.653 55.604 56.287 -0.050 0.000 0.826 207 K CB 1.931 34.389 32.500 -0.069 0.000 1.108 207 K HN 0.804 nan 8.250 nan 0.000 0.433 208 S N 1.307 117.040 115.700 0.055 0.000 2.651 208 S HA 0.841 5.315 4.470 0.007 0.000 0.279 208 S C -0.813 173.908 174.600 0.203 0.000 1.148 208 S CA -0.923 57.322 58.200 0.075 0.000 0.837 208 S CB 1.231 64.425 63.200 -0.010 0.000 1.138 208 S HN 0.475 nan 8.310 nan 0.000 0.478 209 F N -0.985 119.053 119.950 0.147 0.000 2.626 209 F HA 0.697 5.228 4.527 0.006 0.000 0.311 209 F C -1.213 174.691 175.800 0.173 0.000 1.088 209 F CA -1.166 56.916 58.000 0.137 0.000 0.949 209 F CB 1.040 40.123 39.000 0.138 0.000 1.322 209 F HN 0.627 nan 8.300 nan 0.000 0.461 210 N N 1.527 120.413 118.700 0.310 0.000 2.425 210 N HA 0.281 5.026 4.740 0.007 0.000 0.268 210 N C -1.006 174.729 175.510 0.375 0.000 0.991 210 N CA -1.002 52.181 53.050 0.222 0.000 0.931 210 N CB 1.429 39.997 38.487 0.135 0.000 1.130 210 N HN 0.578 nan 8.380 nan 0.000 0.493 211 R N 2.581 123.294 120.500 0.355 0.000 2.502 211 R HA 0.212 4.556 4.340 0.007 0.000 0.292 211 R C 0.356 176.765 176.300 0.182 0.000 0.998 211 R CA 0.705 56.993 56.100 0.314 0.000 1.056 211 R CB -0.316 30.011 30.300 0.046 0.000 0.939 211 R HN 0.821 nan 8.270 nan 0.000 0.411 212 G N 0.000 108.904 108.800 0.174 0.000 5.446 212 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 212 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 212 G CA 0.000 45.167 45.100 0.112 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925