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 3alq_1_U DATA FIRST_RESID 18 DATA SEQUENCE cRLREYYDQT AQMccSKcSP GQHAKVFcTK TSDTVcDScE DSTYTQLWNW DATA SEQUENCE VPEcLScGSR cSSDQVETQA cTREQNRIcT cRPGWYcALS KQEGcRLcAP DATA SEQUENCE LRKcRPGFGV ARPGTETSDV VcKPcAPGTF SNTTSSTDIc RPHQIcNVVA DATA SEQUENCE IPGNASMDAV c 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 18 c HA 0.000 nan 4.570 nan 0.000 0.325 18 c C 0.000 174.087 174.090 -0.006 0.000 1.270 18 c CA 0.000 56.334 56.329 0.008 0.000 1.963 18 c CB 0.000 42.517 42.510 0.011 0.000 2.134 19 R N -0.254 120.241 120.500 -0.009 0.000 3.212 19 R HA 0.780 5.120 4.340 -0.001 0.000 0.240 19 R C -1.692 174.591 176.300 -0.028 0.000 1.470 19 R CA -0.474 55.612 56.100 -0.024 0.000 1.041 19 R CB 1.016 31.295 30.300 -0.036 0.000 1.494 19 R HN 0.555 nan 8.270 nan 0.000 0.502 20 L N 1.421 122.606 121.223 -0.062 0.000 2.307 20 L HA 0.418 4.758 4.340 -0.001 0.000 0.282 20 L C -0.176 176.588 176.870 -0.177 0.000 1.051 20 L CA -0.044 54.733 54.840 -0.104 0.000 0.804 20 L CB 0.744 42.728 42.059 -0.124 0.000 1.197 20 L HN 0.710 nan 8.230 nan 0.000 0.431 21 R N 1.907 122.272 120.500 -0.224 0.000 3.878 21 R HA -0.170 4.170 4.340 -0.001 0.000 0.330 21 R C -0.893 175.392 176.300 -0.024 0.000 1.186 21 R CA 1.022 56.939 56.100 -0.304 0.000 0.885 21 R CB -1.502 28.351 30.300 -0.745 0.000 1.377 21 R HN 0.708 nan 8.270 nan 0.000 0.523 22 E N -0.791 119.433 120.200 0.040 0.000 2.356 22 E HA 0.416 4.765 4.350 -0.001 0.000 0.275 22 E C -1.107 175.563 176.600 0.116 0.000 0.904 22 E CA -0.922 55.523 56.400 0.075 0.000 0.757 22 E CB 1.615 31.303 29.700 -0.021 0.000 1.232 22 E HN 0.160 nan 8.360 nan 0.000 0.442 23 Y N -0.874 119.331 120.300 -0.160 0.000 2.693 23 Y HA 0.590 5.139 4.550 -0.001 0.000 0.331 23 Y C -1.484 174.303 175.900 -0.189 0.000 1.092 23 Y CA -1.484 56.471 58.100 -0.241 0.000 1.131 23 Y CB 0.720 38.743 38.460 -0.729 0.000 1.318 23 Y HN 0.562 nan 8.280 nan 0.000 0.510 24 Y N 2.128 122.224 120.300 -0.339 0.000 2.417 24 Y HA 0.333 4.883 4.550 -0.001 0.000 0.336 24 Y C -0.438 175.249 175.900 -0.355 0.000 0.961 24 Y CA -0.964 56.920 58.100 -0.360 0.000 1.215 24 Y CB 0.482 38.854 38.460 -0.145 0.000 1.120 24 Y HN 0.759 nan 8.280 nan 0.000 0.499 25 D N 5.120 124.960 120.400 -0.934 0.000 2.339 25 D HA 0.020 4.659 4.640 -0.001 0.000 0.256 25 D C 0.573 176.516 176.300 -0.595 0.000 1.214 25 D CA 0.453 54.108 54.000 -0.575 0.000 0.877 25 D CB 1.355 41.852 40.800 -0.505 0.000 1.111 25 D HN 0.844 nan 8.370 nan 0.000 0.478 26 Q N 1.708 121.385 119.800 -0.206 0.000 2.084 26 Q HA -0.121 4.218 4.340 -0.001 0.000 0.202 26 Q C 1.688 177.622 176.000 -0.111 0.000 0.978 26 Q CA 1.551 57.319 55.803 -0.059 0.000 0.844 26 Q CB 0.054 28.834 28.738 0.070 0.000 0.898 26 Q HN 0.526 nan 8.270 nan 0.000 0.426 27 T N 0.299 114.784 114.554 -0.114 0.000 2.915 27 T HA -0.051 4.299 4.350 -0.001 0.000 0.269 27 T C 1.575 176.205 174.700 -0.116 0.000 1.071 27 T CA 1.183 63.229 62.100 -0.090 0.000 1.132 27 T CB -0.011 68.811 68.868 -0.076 0.000 0.878 27 T HN 0.350 nan 8.240 nan 0.000 0.479 28 A N 0.060 122.760 122.820 -0.199 0.000 2.343 28 A HA 0.205 4.524 4.320 -0.001 0.000 0.223 28 A C 1.044 178.472 177.584 -0.259 0.000 1.214 28 A CA -0.013 51.903 52.037 -0.200 0.000 0.900 28 A CB 0.203 19.080 19.000 -0.205 0.000 0.942 28 A HN 0.278 nan 8.150 nan 0.000 0.507 29 Q N -1.925 117.642 119.800 -0.388 0.000 2.406 29 Q HA -0.265 4.074 4.340 -0.001 0.000 0.236 29 Q C 0.335 176.153 176.000 -0.303 0.000 0.799 29 Q CA 1.828 57.452 55.803 -0.298 0.000 1.286 29 Q CB -2.640 26.076 28.738 -0.037 0.000 1.615 29 Q HN 0.943 nan 8.270 nan 0.000 0.621 30 M N -2.988 116.302 119.600 -0.516 0.000 2.803 30 M HA 0.639 5.118 4.480 -0.001 0.000 0.283 30 M C -0.520 175.578 176.300 -0.337 0.000 1.149 30 M CA -0.908 54.241 55.300 -0.253 0.000 0.852 30 M CB 1.406 33.910 32.600 -0.160 0.000 1.731 30 M HN -0.064 nan 8.290 nan 0.000 0.483 31 c N 1.545 120.033 118.600 -0.187 0.000 2.295 31 c HA 0.742 5.312 4.570 -0.001 0.000 0.331 31 c C -0.499 173.421 174.090 -0.283 0.000 1.280 31 c CA -0.583 55.614 56.329 -0.220 0.000 1.746 31 c CB -0.163 42.290 42.510 -0.096 0.000 2.328 31 c HN 0.706 nan 8.230 nan 0.000 0.521 32 c N 3.100 121.424 118.600 -0.460 0.000 2.408 32 c HA 0.624 5.193 4.570 -0.001 0.000 0.321 32 c C 0.570 174.542 174.090 -0.197 0.000 1.245 32 c CA -0.770 55.352 56.329 -0.345 0.000 1.523 32 c CB 0.633 42.884 42.510 -0.431 0.000 2.178 32 c HN 0.984 nan 8.230 nan 0.000 0.488 33 S N 2.957 118.647 115.700 -0.018 0.000 2.560 33 S HA 0.200 4.670 4.470 -0.001 0.000 0.284 33 S C -0.116 174.649 174.600 0.274 0.000 1.327 33 S CA -0.145 58.119 58.200 0.106 0.000 1.055 33 S CB 0.408 63.671 63.200 0.104 0.000 0.868 33 S HN 0.715 nan 8.310 nan 0.000 0.506 34 K N 0.775 121.405 120.400 0.384 0.000 2.140 34 K HA 0.336 4.656 4.320 -0.001 0.000 0.237 34 K C -0.321 176.565 176.600 0.476 0.000 1.045 34 K CA -0.665 55.937 56.287 0.524 0.000 0.896 34 K CB 0.230 33.098 32.500 0.613 0.000 1.122 34 K HN 0.660 nan 8.250 nan 0.000 0.503 35 c N 1.309 120.135 118.600 0.377 0.000 2.358 35 c HA 0.273 4.842 4.570 -0.001 0.000 0.342 35 c C 0.968 175.000 174.090 -0.097 0.000 1.234 35 c CA -0.838 55.579 56.329 0.146 0.000 1.969 35 c CB 0.821 43.348 42.510 0.029 0.000 2.346 35 c HN 0.849 nan 8.230 nan 0.000 0.525 36 S N 2.688 118.034 115.700 -0.590 0.000 2.600 36 S HA 0.321 4.790 4.470 -0.001 0.000 0.265 36 S C -2.815 171.294 174.600 -0.818 0.000 1.325 36 S CA -0.691 56.586 58.200 -1.538 0.000 1.002 36 S CB -0.095 62.314 63.200 -1.319 0.000 0.921 36 S HN 0.570 nan 8.310 nan 0.000 0.554 37 P HA 0.241 nan 4.420 nan 0.000 0.262 37 P C 0.907 178.050 177.300 -0.261 0.000 1.182 37 P CA 1.459 64.338 63.100 -0.369 0.000 0.761 37 P CB 0.144 31.683 31.700 -0.268 0.000 0.795 38 G N 1.671 110.384 108.800 -0.145 0.000 2.179 38 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.220 38 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.220 38 G C -0.288 174.553 174.900 -0.100 0.000 0.990 38 G CA 0.092 45.135 45.100 -0.095 0.000 0.646 38 G HN 0.729 nan 8.290 nan 0.000 0.517 39 Q N -0.811 118.912 119.800 -0.128 0.000 2.482 39 Q HA 0.683 5.023 4.340 -0.001 0.000 0.286 39 Q C -0.410 175.534 176.000 -0.093 0.000 1.007 39 Q CA -0.695 55.028 55.803 -0.133 0.000 0.801 39 Q CB 1.026 29.652 28.738 -0.187 0.000 1.455 39 Q HN 0.817 nan 8.270 nan 0.000 0.398 40 H N -0.315 118.700 119.070 -0.091 0.000 2.850 40 H HA 0.863 5.418 4.556 -0.001 0.000 0.297 40 H C -1.054 174.221 175.328 -0.088 0.000 1.508 40 H CA -0.734 55.260 56.048 -0.090 0.000 1.513 40 H CB 1.165 30.869 29.762 -0.097 0.000 1.803 40 H HN 0.762 nan 8.280 nan 0.000 0.830 41 A N 0.517 123.372 122.820 0.058 0.000 2.253 41 A HA 0.263 4.583 4.320 -0.001 0.000 0.316 41 A C 0.970 178.462 177.584 -0.153 0.000 1.327 41 A CA -0.665 51.286 52.037 -0.143 0.000 0.917 41 A CB 0.425 19.287 19.000 -0.230 0.000 1.162 41 A HN 0.855 nan 8.150 nan 0.000 0.535 42 K N 2.078 122.350 120.400 -0.212 0.000 2.063 42 K HA 0.186 4.505 4.320 -0.001 0.000 0.204 42 K C -0.222 176.260 176.600 -0.197 0.000 1.039 42 K CA 1.183 57.407 56.287 -0.105 0.000 0.957 42 K CB 0.197 32.639 32.500 -0.097 0.000 0.764 42 K HN 0.475 nan 8.250 nan 0.000 0.447 43 V N 2.743 122.535 119.914 -0.203 0.000 2.376 43 V HA 0.285 4.405 4.120 -0.001 0.000 0.287 43 V C -0.583 175.433 176.094 -0.130 0.000 1.015 43 V CA -0.892 61.329 62.300 -0.132 0.000 0.834 43 V CB 0.918 32.725 31.823 -0.028 0.000 1.001 43 V HN 0.112 nan 8.190 nan 0.000 0.428 44 F N 3.099 123.099 119.950 0.083 0.000 2.535 44 F HA 0.225 4.752 4.527 -0.001 0.000 0.332 44 F C 1.405 177.229 175.800 0.039 0.000 1.208 44 F CA -0.056 58.000 58.000 0.093 0.000 1.330 44 F CB 0.163 39.229 39.000 0.109 0.000 1.167 44 F HN 0.668 nan 8.300 nan 0.000 0.597 45 c N 0.601 119.326 118.600 0.209 0.000 2.593 45 c HA 0.602 5.172 4.570 -0.001 0.000 0.409 45 c C 0.494 174.601 174.090 0.028 0.000 1.304 45 c CA -0.461 55.903 56.329 0.058 0.000 2.007 45 c CB -0.599 41.889 42.510 -0.036 0.000 2.614 45 c HN 0.911 nan 8.230 nan 0.000 0.585 46 T N 0.614 115.172 114.554 0.006 0.000 2.892 46 T HA 0.416 4.766 4.350 -0.001 0.000 0.280 46 T C 0.667 175.342 174.700 -0.043 0.000 1.004 46 T CA -0.622 61.471 62.100 -0.012 0.000 0.950 46 T CB 0.758 69.628 68.868 0.004 0.000 1.309 46 T HN 0.668 nan 8.240 nan 0.000 0.592 47 K N 0.141 120.517 120.400 -0.041 0.000 2.442 47 K HA 0.032 4.351 4.320 -0.001 0.000 0.198 47 K C 2.045 178.624 176.600 -0.035 0.000 1.042 47 K CA 1.464 57.723 56.287 -0.047 0.000 0.958 47 K CB -0.395 32.083 32.500 -0.036 0.000 0.766 47 K HN 0.829 nan 8.250 nan 0.000 0.474 48 T N -4.349 110.190 114.554 -0.025 0.000 3.098 48 T HA 0.105 4.454 4.350 -0.001 0.000 0.246 48 T C 0.824 175.514 174.700 -0.017 0.000 0.983 48 T CA 0.068 62.157 62.100 -0.018 0.000 1.094 48 T CB -0.191 68.671 68.868 -0.011 0.000 1.035 48 T HN 0.051 nan 8.240 nan 0.000 0.456 49 S N 1.242 116.935 115.700 -0.012 0.000 2.617 49 S HA 0.581 5.051 4.470 -0.001 0.000 0.283 49 S C -0.833 173.760 174.600 -0.011 0.000 1.189 49 S CA -0.691 57.504 58.200 -0.007 0.000 1.036 49 S CB 1.402 64.604 63.200 0.003 0.000 1.014 49 S HN 0.385 nan 8.310 nan 0.000 0.522 50 D N 0.730 121.124 120.400 -0.009 0.000 2.277 50 D HA 0.362 5.002 4.640 -0.001 0.000 0.250 50 D C -0.303 176.003 176.300 0.011 0.000 1.032 50 D CA -0.232 53.763 54.000 -0.009 0.000 0.947 50 D CB 1.313 42.108 40.800 -0.009 0.000 1.159 50 D HN 0.612 nan 8.370 nan 0.000 0.460 51 T N 1.243 115.815 114.554 0.031 0.000 2.819 51 T HA 0.119 4.469 4.350 -0.001 0.000 0.282 51 T C -0.016 174.691 174.700 0.012 0.000 1.013 51 T CA -0.045 62.084 62.100 0.050 0.000 1.159 51 T CB 0.058 68.999 68.868 0.122 0.000 1.007 51 T HN 0.124 nan 8.240 nan 0.000 0.514 52 V N 4.338 124.235 119.914 -0.029 0.000 2.350 52 V HA 0.266 4.385 4.120 -0.001 0.000 0.276 52 V C 0.463 176.494 176.094 -0.106 0.000 1.028 52 V CA -0.905 61.363 62.300 -0.053 0.000 0.860 52 V CB 0.641 32.432 31.823 -0.053 0.000 0.990 52 V HN 1.055 nan 8.190 nan 0.000 0.453 53 c N 3.792 122.327 118.600 -0.107 0.000 2.391 53 c HA 0.693 5.263 4.570 -0.001 0.000 0.339 53 c C 0.025 173.966 174.090 -0.248 0.000 1.205 53 c CA -0.497 55.719 56.329 -0.188 0.000 1.937 53 c CB 1.171 43.609 42.510 -0.120 0.000 2.341 53 c HN 0.911 nan 8.230 nan 0.000 0.516 54 D N 0.563 120.691 120.400 -0.454 0.000 2.498 54 D HA 0.392 5.031 4.640 -0.001 0.000 0.247 54 D C -0.373 175.724 176.300 -0.339 0.000 1.070 54 D CA -0.015 53.754 54.000 -0.384 0.000 0.842 54 D CB 1.576 42.148 40.800 -0.379 0.000 1.361 54 D HN 0.531 nan 8.370 nan 0.000 0.484 55 S N 1.319 116.925 115.700 -0.156 0.000 2.560 55 S HA 0.080 4.550 4.470 -0.001 0.000 0.284 55 S C 0.134 174.728 174.600 -0.010 0.000 1.327 55 S CA -0.480 57.669 58.200 -0.085 0.000 1.055 55 S CB 0.165 63.333 63.200 -0.053 0.000 0.868 55 S HN 0.543 nan 8.310 nan 0.000 0.506 56 c N 3.730 122.344 118.600 0.022 0.000 2.642 56 c HA 0.149 4.718 4.570 -0.001 0.000 0.420 56 c C 1.465 175.582 174.090 0.044 0.000 1.349 56 c CA -0.555 55.817 56.329 0.071 0.000 1.821 56 c CB -1.251 41.286 42.510 0.044 0.000 2.637 56 c HN 0.900 nan 8.230 nan 0.000 0.605 57 E N 1.971 122.198 120.200 0.045 0.000 3.218 57 E HA 0.242 4.591 4.350 -0.001 0.000 0.265 57 E C -0.852 175.759 176.600 0.018 0.000 1.393 57 E CA -0.692 55.723 56.400 0.025 0.000 1.160 57 E CB 0.270 29.981 29.700 0.019 0.000 1.272 57 E HN 0.545 nan 8.360 nan 0.000 0.720 58 D N -0.064 120.343 120.400 0.011 0.000 2.458 58 D HA 0.082 4.722 4.640 -0.001 0.000 0.243 58 D C -0.386 175.923 176.300 0.015 0.000 1.146 58 D CA 0.915 54.921 54.000 0.010 0.000 0.877 58 D CB 0.581 41.383 40.800 0.004 0.000 1.176 58 D HN 0.506 nan 8.370 nan 0.000 0.461 59 S N -0.439 115.274 115.700 0.022 0.000 3.361 59 S HA -0.178 4.292 4.470 -0.001 0.000 0.288 59 S C 0.358 174.995 174.600 0.061 0.000 1.269 59 S CA 1.188 59.407 58.200 0.032 0.000 0.976 59 S CB -1.667 61.543 63.200 0.017 0.000 1.162 59 S HN 0.674 nan 8.310 nan 0.000 0.643 60 T N 0.282 114.879 114.554 0.071 0.000 2.901 60 T HA 0.744 5.093 4.350 -0.001 0.000 0.293 60 T C -1.394 173.398 174.700 0.153 0.000 1.084 60 T CA -0.405 61.745 62.100 0.083 0.000 1.008 60 T CB 1.497 70.366 68.868 0.001 0.000 1.170 60 T HN 0.606 nan 8.240 nan 0.000 0.509 61 Y N -0.574 119.709 120.300 -0.027 0.000 2.581 61 Y HA 0.700 5.250 4.550 -0.001 0.000 0.337 61 Y C -1.100 174.778 175.900 -0.037 0.000 1.108 61 Y CA -1.045 57.036 58.100 -0.033 0.000 1.033 61 Y CB 1.181 39.620 38.460 -0.034 0.000 1.318 61 Y HN 0.662 nan 8.280 nan 0.000 0.459 62 T N 0.697 115.257 114.554 0.010 0.000 2.928 62 T HA 0.320 4.669 4.350 -0.001 0.000 0.296 62 T C -0.245 174.490 174.700 0.057 0.000 1.000 62 T CA -0.502 61.556 62.100 -0.071 0.000 0.989 62 T CB 1.669 70.477 68.868 -0.101 0.000 1.005 62 T HN 0.967 nan 8.240 nan 0.000 0.442 63 Q N 2.053 121.917 119.800 0.107 0.000 2.247 63 Q HA 0.433 4.772 4.340 -0.001 0.000 0.211 63 Q C -0.367 175.656 176.000 0.038 0.000 0.861 63 Q CA -0.264 55.599 55.803 0.101 0.000 0.949 63 Q CB 0.002 28.843 28.738 0.172 0.000 1.115 63 Q HN 0.598 nan 8.270 nan 0.000 0.507 64 L N -0.554 120.677 121.223 0.013 0.000 2.283 64 L HA 0.577 4.916 4.340 -0.001 0.000 0.259 64 L C -0.899 175.980 176.870 0.016 0.000 1.027 64 L CA -0.955 53.921 54.840 0.060 0.000 0.828 64 L CB 0.752 42.867 42.059 0.095 0.000 1.380 64 L HN 0.043 nan 8.230 nan 0.000 0.425 65 W N 1.473 122.800 121.300 0.045 0.000 2.210 65 W HA 0.373 5.032 4.660 -0.001 0.000 0.330 65 W C 0.310 176.867 176.519 0.063 0.000 1.334 65 W CA 0.459 57.847 57.345 0.072 0.000 1.227 65 W CB 0.158 29.679 29.460 0.102 0.000 1.178 65 W HN 0.683 nan 8.180 nan 0.000 0.560 66 N N 0.823 119.684 118.700 0.267 0.000 3.039 66 N HA 0.644 5.384 4.740 -0.001 0.000 0.257 66 N C -1.512 174.163 175.510 0.276 0.000 1.497 66 N CA -1.258 51.849 53.050 0.094 0.000 0.861 66 N CB 1.092 39.542 38.487 -0.062 0.000 1.479 66 N HN 0.468 nan 8.380 nan 0.000 0.547 67 W N -0.169 121.092 121.300 -0.065 0.000 1.048 67 W HA 0.565 5.225 4.660 -0.001 0.000 0.296 67 W C -1.251 175.320 176.519 0.087 0.000 0.846 67 W CA -1.009 56.324 57.345 -0.021 0.000 2.078 67 W CB -0.256 29.107 29.460 -0.163 0.000 1.618 67 W HN 0.462 nan 8.180 nan 0.000 0.497 68 V N -0.868 119.028 119.914 -0.030 0.000 2.785 68 V HA 0.536 4.655 4.120 -0.001 0.000 0.300 68 V C -1.693 174.446 176.094 0.075 0.000 1.062 68 V CA -1.878 60.404 62.300 -0.031 0.000 1.029 68 V CB 1.327 33.077 31.823 -0.122 0.000 1.024 68 V HN -0.063 nan 8.190 nan 0.000 0.477 69 P HA 0.128 nan 4.420 nan 0.000 0.222 69 P C 0.152 177.363 177.300 -0.149 0.000 1.153 69 P CA 1.121 64.258 63.100 0.061 0.000 0.798 69 P CB 0.247 32.019 31.700 0.120 0.000 0.796 70 E N -2.437 117.645 120.200 -0.197 0.000 2.460 70 E HA 0.273 4.622 4.350 -0.001 0.000 0.277 70 E C -0.804 175.670 176.600 -0.210 0.000 1.010 70 E CA -0.679 55.488 56.400 -0.389 0.000 0.838 70 E CB 1.209 30.721 29.700 -0.313 0.000 1.448 70 E HN -0.164 nan 8.360 nan 0.000 0.462 71 c N 0.704 119.184 118.600 -0.200 0.000 2.362 71 c HA 0.547 5.116 4.570 -0.001 0.000 0.363 71 c C 0.657 174.601 174.090 -0.243 0.000 1.220 71 c CA -0.802 55.419 56.329 -0.180 0.000 2.379 71 c CB -0.258 42.187 42.510 -0.110 0.000 2.351 71 c HN 0.413 nan 8.230 nan 0.000 0.582 72 L N 1.285 122.261 121.223 -0.411 0.000 2.418 72 L HA 0.307 4.646 4.340 -0.001 0.000 0.265 72 L C 0.452 177.168 176.870 -0.256 0.000 1.143 72 L CA 0.102 54.694 54.840 -0.413 0.000 0.809 72 L CB 0.101 41.769 42.059 -0.651 0.000 1.124 72 L HN 0.670 nan 8.230 nan 0.000 0.456 73 S N 0.097 115.744 115.700 -0.089 0.000 2.510 73 S HA 0.067 4.536 4.470 -0.001 0.000 0.279 73 S C 0.035 174.750 174.600 0.191 0.000 1.284 73 S CA -0.666 57.552 58.200 0.030 0.000 1.059 73 S CB 0.390 63.598 63.200 0.014 0.000 0.901 73 S HN 0.536 nan 8.310 nan 0.000 0.491 74 c N 4.317 123.052 118.600 0.225 0.000 2.633 74 c HA 0.321 4.891 4.570 -0.001 0.000 0.415 74 c C 1.762 175.906 174.090 0.091 0.000 1.393 74 c CA -0.470 55.977 56.329 0.197 0.000 1.700 74 c CB -1.410 41.157 42.510 0.095 0.000 2.541 74 c HN 1.002 nan 8.230 nan 0.000 0.603 75 G N 4.429 113.263 108.800 0.057 0.000 2.825 75 G HA2 0.295 4.255 3.960 -0.001 0.000 0.241 75 G HA3 0.295 4.255 3.960 -0.001 0.000 0.241 75 G C 0.389 175.289 174.900 -0.000 0.000 1.239 75 G CA 0.052 45.165 45.100 0.020 0.000 0.859 75 G HN 1.040 nan 8.290 nan 0.000 0.598 76 S N -0.076 115.620 115.700 -0.007 0.000 2.608 76 S HA 0.300 4.770 4.470 -0.001 0.000 0.261 76 S C 0.618 175.203 174.600 -0.026 0.000 1.314 76 S CA -0.590 57.602 58.200 -0.014 0.000 0.992 76 S CB 0.853 64.044 63.200 -0.015 0.000 0.935 76 S HN 0.687 nan 8.310 nan 0.000 0.564 77 R N -0.466 120.018 120.500 -0.027 0.000 2.756 77 R HA 0.120 4.460 4.340 -0.001 0.000 0.264 77 R C -0.136 176.138 176.300 -0.042 0.000 1.026 77 R CA -0.205 55.874 56.100 -0.035 0.000 1.121 77 R CB -0.127 30.153 30.300 -0.033 0.000 0.999 77 R HN 0.648 nan 8.270 nan 0.000 0.449 78 c N 1.818 120.388 118.600 -0.051 0.000 2.657 78 c HA 0.042 4.612 4.570 -0.001 0.000 0.420 78 c C 1.541 175.591 174.090 -0.066 0.000 1.323 78 c CA -0.059 56.233 56.329 -0.062 0.000 1.894 78 c CB 0.463 42.930 42.510 -0.071 0.000 2.681 78 c HN 0.743 nan 8.230 nan 0.000 0.613 79 S N 1.707 117.363 115.700 -0.073 0.000 2.632 79 S HA 0.381 4.851 4.470 -0.001 0.000 0.267 79 S C 0.464 175.001 174.600 -0.105 0.000 1.193 79 S CA -0.242 57.913 58.200 -0.076 0.000 1.003 79 S CB 0.440 63.599 63.200 -0.068 0.000 1.073 79 S HN 1.001 nan 8.310 nan 0.000 0.553 80 S N 0.779 116.414 115.700 -0.108 0.000 2.576 80 S HA 0.228 4.697 4.470 -0.001 0.000 0.276 80 S C -0.400 174.054 174.600 -0.244 0.000 1.339 80 S CA -0.128 57.987 58.200 -0.143 0.000 1.039 80 S CB 0.145 63.282 63.200 -0.105 0.000 0.902 80 S HN 0.718 nan 8.310 nan 0.000 0.516 81 D N 0.508 120.708 120.400 -0.333 0.000 2.870 81 D HA -0.135 4.504 4.640 -0.001 0.000 0.228 81 D C -0.307 175.697 176.300 -0.492 0.000 1.147 81 D CA 1.170 54.809 54.000 -0.601 0.000 0.757 81 D CB -1.214 38.930 40.800 -1.093 0.000 1.091 81 D HN 0.794 nan 8.370 nan 0.000 0.429 82 Q N -0.831 118.793 119.800 -0.293 0.000 2.423 82 Q HA 0.673 5.012 4.340 -0.001 0.000 0.278 82 Q C -0.583 175.322 176.000 -0.157 0.000 1.097 82 Q CA -0.930 54.749 55.803 -0.207 0.000 0.809 82 Q CB 3.092 31.740 28.738 -0.150 0.000 1.391 82 Q HN -0.045 nan 8.270 nan 0.000 0.428 83 V N 1.156 120.997 119.914 -0.121 0.000 2.487 83 V HA 0.209 4.329 4.120 -0.001 0.000 0.298 83 V C -0.419 175.632 176.094 -0.072 0.000 1.028 83 V CA -0.750 61.495 62.300 -0.091 0.000 0.860 83 V CB 1.645 33.420 31.823 -0.079 0.000 0.991 83 V HN 0.736 nan 8.190 nan 0.000 0.427 84 E N 2.630 122.791 120.200 -0.065 0.000 2.220 84 E HA 0.107 4.456 4.350 -0.001 0.000 0.272 84 E C 0.923 177.493 176.600 -0.050 0.000 1.099 84 E CA 0.383 56.749 56.400 -0.058 0.000 0.907 84 E CB 0.885 30.552 29.700 -0.055 0.000 1.022 84 E HN 0.914 nan 8.360 nan 0.000 0.428 85 T N 0.837 115.362 114.554 -0.049 0.000 2.990 85 T HA 0.049 4.398 4.350 -0.001 0.000 0.250 85 T C 0.590 175.264 174.700 -0.043 0.000 1.041 85 T CA -0.205 61.870 62.100 -0.041 0.000 1.010 85 T CB 0.314 69.161 68.868 -0.035 0.000 1.003 85 T HN 0.406 nan 8.240 nan 0.000 0.499 86 Q N 0.929 120.697 119.800 -0.054 0.000 2.290 86 Q HA 0.681 5.021 4.340 -0.001 0.000 0.269 86 Q C -1.235 174.721 176.000 -0.072 0.000 1.016 86 Q CA -0.744 55.022 55.803 -0.062 0.000 0.754 86 Q CB 1.789 30.484 28.738 -0.072 0.000 1.247 86 Q HN 0.422 nan 8.270 nan 0.000 0.451 87 A N 2.611 125.393 122.820 -0.063 0.000 2.401 87 A HA 0.230 4.549 4.320 -0.001 0.000 0.259 87 A C -0.203 177.332 177.584 -0.082 0.000 1.103 87 A CA -0.411 51.589 52.037 -0.063 0.000 0.789 87 A CB 0.472 19.444 19.000 -0.047 0.000 1.035 87 A HN 0.914 nan 8.150 nan 0.000 0.491 88 c N 4.580 123.127 118.600 -0.087 0.000 2.428 88 c HA 0.444 5.014 4.570 -0.001 0.000 0.362 88 c C 1.567 175.620 174.090 -0.063 0.000 1.114 88 c CA 0.296 56.558 56.329 -0.112 0.000 1.473 88 c CB -2.341 40.104 42.510 -0.109 0.000 2.003 88 c HN 1.000 nan 8.230 nan 0.000 0.526 89 T N 2.488 117.006 114.554 -0.060 0.000 3.133 89 T HA 0.213 4.563 4.350 -0.001 0.000 0.329 89 T C 1.304 176.009 174.700 0.009 0.000 1.248 89 T CA -0.211 61.874 62.100 -0.025 0.000 0.933 89 T CB 0.308 69.160 68.868 -0.027 0.000 1.943 89 T HN 0.636 nan 8.240 nan 0.000 0.572 90 R N -0.325 120.185 120.500 0.017 0.000 2.280 90 R HA 0.209 4.548 4.340 -0.001 0.000 0.195 90 R C 1.883 178.217 176.300 0.057 0.000 0.935 90 R CA 0.502 56.627 56.100 0.041 0.000 1.033 90 R CB 0.137 30.442 30.300 0.010 0.000 0.964 90 R HN 0.718 nan 8.270 nan 0.000 0.489 91 E N -0.248 119.970 120.200 0.030 0.000 2.490 91 E HA 0.023 4.373 4.350 -0.001 0.000 0.209 91 E C -0.520 176.106 176.600 0.042 0.000 0.971 91 E CA 0.040 56.453 56.400 0.022 0.000 0.988 91 E CB 0.856 30.544 29.700 -0.019 0.000 1.029 91 E HN 0.340 nan 8.360 nan 0.000 0.496 92 Q N 0.116 119.904 119.800 -0.021 0.000 2.435 92 Q HA 0.329 4.669 4.340 -0.001 0.000 0.282 92 Q C -1.114 174.615 176.000 -0.451 0.000 1.020 92 Q CA -0.945 54.761 55.803 -0.162 0.000 0.820 92 Q CB 1.088 29.761 28.738 -0.108 0.000 1.436 92 Q HN -0.219 nan 8.270 nan 0.000 0.395 93 N N 0.996 119.241 118.700 -0.758 0.000 2.424 93 N HA 0.183 4.923 4.740 -0.001 0.000 0.257 93 N C -0.807 174.474 175.510 -0.382 0.000 1.250 93 N CA -0.418 52.099 53.050 -0.889 0.000 0.946 93 N CB 1.098 39.023 38.487 -0.936 0.000 1.175 93 N HN 0.622 nan 8.380 nan 0.000 0.477 94 R N 1.597 121.931 120.500 -0.276 0.000 2.594 94 R HA 0.277 4.617 4.340 -0.001 0.000 0.272 94 R C -0.552 175.671 176.300 -0.129 0.000 1.074 94 R CA 0.075 56.082 56.100 -0.155 0.000 1.105 94 R CB 0.202 30.438 30.300 -0.106 0.000 1.008 94 R HN 0.566 nan 8.270 nan 0.000 0.472 95 I N 4.003 124.515 120.570 -0.096 0.000 2.478 95 I HA 0.241 4.410 4.170 -0.001 0.000 0.287 95 I C -0.664 175.416 176.117 -0.061 0.000 1.042 95 I CA -0.834 60.422 61.300 -0.074 0.000 1.067 95 I CB 1.966 39.926 38.000 -0.066 0.000 1.233 95 I HN 0.602 nan 8.210 nan 0.000 0.431 96 c N 3.943 122.509 118.600 -0.056 0.000 2.358 96 c HA 0.745 5.315 4.570 -0.001 0.000 0.342 96 c C 0.596 174.655 174.090 -0.052 0.000 1.234 96 c CA -0.207 56.087 56.329 -0.058 0.000 1.969 96 c CB 1.228 43.701 42.510 -0.062 0.000 2.346 96 c HN 0.701 nan 8.230 nan 0.000 0.525 97 T N 1.276 115.795 114.554 -0.058 0.000 2.906 97 T HA 0.372 4.722 4.350 -0.001 0.000 0.295 97 T C -0.478 174.182 174.700 -0.067 0.000 1.061 97 T CA -0.283 61.789 62.100 -0.046 0.000 1.000 97 T CB 0.936 69.784 68.868 -0.033 0.000 1.103 97 T HN 0.764 nan 8.240 nan 0.000 0.486 98 c N 3.534 122.109 118.600 -0.042 0.000 2.601 98 c HA 0.425 4.994 4.570 -0.001 0.000 0.409 98 c C 1.217 175.282 174.090 -0.042 0.000 1.293 98 c CA -0.873 55.424 56.329 -0.054 0.000 2.101 98 c CB -0.671 41.868 42.510 0.048 0.000 2.639 98 c HN 0.869 nan 8.230 nan 0.000 0.592 99 R N 2.488 122.911 120.500 -0.128 0.000 2.637 99 R HA 0.392 4.731 4.340 -0.001 0.000 0.269 99 R C -2.834 173.530 176.300 0.106 0.000 1.089 99 R CA -1.196 54.866 56.100 -0.063 0.000 1.177 99 R CB -0.598 29.603 30.300 -0.165 0.000 1.091 99 R HN 0.353 nan 8.270 nan 0.000 0.540 100 P HA -0.001 nan 4.420 nan 0.000 0.262 100 P C 0.463 177.931 177.300 0.280 0.000 1.182 100 P CA 1.311 64.506 63.100 0.159 0.000 0.761 100 P CB 0.602 32.361 31.700 0.099 0.000 0.795 101 G N 0.413 109.360 108.800 0.245 0.000 2.195 101 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.224 101 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.224 101 G C -0.653 174.306 174.900 0.098 0.000 0.990 101 G CA -0.721 44.483 45.100 0.175 0.000 0.639 101 G HN 0.381 nan 8.290 nan 0.000 0.514 102 W N 0.119 121.456 121.300 0.060 0.000 2.799 102 W HA 0.795 5.454 4.660 -0.001 0.000 0.349 102 W C 0.134 176.730 176.519 0.128 0.000 1.100 102 W CA -1.352 56.034 57.345 0.068 0.000 1.174 102 W CB 0.668 30.120 29.460 -0.013 0.000 1.427 102 W HN 0.347 nan 8.180 nan 0.000 0.547 103 Y N -1.057 119.369 120.300 0.210 0.000 2.633 103 Y HA 0.689 5.239 4.550 -0.001 0.000 0.339 103 Y C -0.656 175.315 175.900 0.118 0.000 1.045 103 Y CA -2.596 55.577 58.100 0.120 0.000 1.098 103 Y CB 0.702 39.196 38.460 0.056 0.000 1.296 103 Y HN 0.438 nan 8.280 nan 0.000 0.494 104 c N 2.906 121.570 118.600 0.106 0.000 2.256 104 c HA 0.693 5.262 4.570 -0.001 0.000 0.333 104 c C 1.442 175.534 174.090 0.004 0.000 1.183 104 c CA 0.261 56.586 56.329 -0.007 0.000 1.692 104 c CB -1.340 41.201 42.510 0.052 0.000 2.274 104 c HN 0.988 nan 8.230 nan 0.000 0.509 105 A N 5.306 128.020 122.820 -0.178 0.000 1.930 105 A HA 0.206 4.525 4.320 -0.001 0.000 0.215 105 A C 0.775 178.371 177.584 0.019 0.000 1.176 105 A CA 1.004 53.013 52.037 -0.047 0.000 0.632 105 A CB -0.001 18.919 19.000 -0.134 0.000 0.819 105 A HN 0.768 nan 8.150 nan 0.000 0.445 106 L N 1.248 122.466 121.223 -0.008 0.000 2.388 106 L HA 0.291 4.630 4.340 -0.001 0.000 0.267 106 L C -0.821 176.053 176.870 0.006 0.000 0.995 106 L CA -0.410 54.434 54.840 0.006 0.000 0.864 106 L CB 1.844 43.902 42.059 -0.003 0.000 1.216 106 L HN 0.054 nan 8.230 nan 0.000 0.430 107 S N 3.019 118.731 115.700 0.019 0.000 2.523 107 S HA 0.267 4.736 4.470 -0.001 0.000 0.275 107 S C -0.005 174.601 174.600 0.009 0.000 1.281 107 S CA -0.312 57.898 58.200 0.016 0.000 1.050 107 S CB 1.506 64.722 63.200 0.027 0.000 0.937 107 S HN 0.441 nan 8.310 nan 0.000 0.492 108 K N 1.525 121.927 120.400 0.003 0.000 2.090 108 K HA 0.195 4.514 4.320 -0.001 0.000 0.250 108 K C 1.234 177.837 176.600 0.005 0.000 1.004 108 K CA -0.662 55.626 56.287 0.002 0.000 0.919 108 K CB 0.376 32.873 32.500 -0.006 0.000 1.045 108 K HN 0.482 nan 8.250 nan 0.000 0.471 109 Q N 0.838 120.643 119.800 0.008 0.000 2.124 109 Q HA -0.253 4.087 4.340 -0.001 0.000 0.215 109 Q C -0.126 175.879 176.000 0.007 0.000 1.015 109 Q CA 1.847 57.657 55.803 0.012 0.000 0.890 109 Q CB -0.049 28.700 28.738 0.019 0.000 0.966 109 Q HN 0.589 nan 8.270 nan 0.000 0.412 110 E N -1.436 118.764 120.200 -0.001 0.000 2.316 110 E HA 0.428 4.778 4.350 -0.001 0.000 0.254 110 E C -0.405 176.183 176.600 -0.019 0.000 0.902 110 E CA 0.256 56.650 56.400 -0.010 0.000 0.801 110 E CB 0.811 30.500 29.700 -0.018 0.000 1.270 110 E HN 0.315 nan 8.360 nan 0.000 0.414 111 G N 2.035 110.828 108.800 -0.013 0.000 2.443 111 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.209 111 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.209 111 G C -1.054 173.840 174.900 -0.011 0.000 1.176 111 G CA -0.384 44.706 45.100 -0.017 0.000 1.074 111 G HN 0.759 nan 8.290 nan 0.000 0.577 112 c N -0.081 118.507 118.600 -0.020 0.000 2.802 112 c HA 0.918 5.487 4.570 -0.001 0.000 0.307 112 c C 1.445 175.518 174.090 -0.028 0.000 1.222 112 c CA 0.261 56.578 56.329 -0.019 0.000 1.580 112 c CB 1.683 44.180 42.510 -0.023 0.000 2.119 112 c HN 0.992 nan 8.230 nan 0.000 0.479 113 R N 1.420 121.905 120.500 -0.026 0.000 2.225 113 R HA 0.372 4.711 4.340 -0.001 0.000 0.194 113 R C -0.731 175.547 176.300 -0.036 0.000 0.949 113 R CA 0.248 56.332 56.100 -0.028 0.000 1.088 113 R CB 0.356 30.646 30.300 -0.017 0.000 1.106 113 R HN 0.625 nan 8.270 nan 0.000 0.566 114 L N 0.925 122.124 121.223 -0.040 0.000 2.436 114 L HA 0.464 4.803 4.340 -0.001 0.000 0.268 114 L C -1.632 175.194 176.870 -0.073 0.000 0.974 114 L CA -0.399 54.412 54.840 -0.048 0.000 0.826 114 L CB 2.051 44.087 42.059 -0.038 0.000 1.291 114 L HN 0.025 nan 8.230 nan 0.000 0.406 115 c N 3.617 122.183 118.600 -0.056 0.000 2.391 115 c HA 0.988 5.558 4.570 -0.001 0.000 0.339 115 c C 0.175 174.310 174.090 0.074 0.000 1.205 115 c CA -0.324 55.989 56.329 -0.025 0.000 1.937 115 c CB 0.919 43.422 42.510 -0.012 0.000 2.341 115 c HN 0.989 nan 8.230 nan 0.000 0.516 116 A N 3.405 126.186 122.820 -0.066 0.000 2.455 116 A HA 0.834 5.154 4.320 -0.001 0.000 0.300 116 A C -3.067 174.397 177.584 -0.199 0.000 1.040 116 A CA -1.279 50.694 52.037 -0.107 0.000 0.697 116 A CB 1.036 19.831 19.000 -0.341 0.000 1.265 116 A HN 0.601 nan 8.150 nan 0.000 0.407 117 P HA 0.211 nan 4.420 nan 0.000 0.268 117 P C -0.329 176.816 177.300 -0.259 0.000 1.205 117 P CA 0.087 62.609 63.100 -0.963 0.000 0.771 117 P CB 0.328 31.397 31.700 -1.052 0.000 0.858 118 L N 2.664 123.780 121.223 -0.179 0.000 2.514 118 L HA 0.061 4.400 4.340 -0.001 0.000 0.280 118 L C 1.547 178.358 176.870 -0.098 0.000 1.223 118 L CA 0.098 54.916 54.840 -0.037 0.000 0.864 118 L CB 0.019 42.045 42.059 -0.054 0.000 1.118 118 L HN 0.415 nan 8.230 nan 0.000 0.494 119 R N 2.921 123.367 120.500 -0.090 0.000 2.679 119 R HA 0.103 4.443 4.340 -0.001 0.000 0.268 119 R C -0.644 175.594 176.300 -0.102 0.000 1.044 119 R CA -0.213 55.827 56.100 -0.101 0.000 1.105 119 R CB 0.530 30.763 30.300 -0.113 0.000 0.989 119 R HN 0.457 nan 8.270 nan 0.000 0.447 120 K N 3.292 123.631 120.400 -0.102 0.000 2.206 120 K HA 0.240 4.560 4.320 -0.001 0.000 0.264 120 K C -0.833 175.711 176.600 -0.093 0.000 0.967 120 K CA -0.563 55.673 56.287 -0.086 0.000 0.844 120 K CB 1.898 34.352 32.500 -0.077 0.000 1.099 120 K HN 0.595 nan 8.250 nan 0.000 0.441 121 c N 4.036 122.598 118.600 -0.063 0.000 2.349 121 c HA 0.252 4.822 4.570 -0.001 0.000 0.348 121 c C 1.143 175.241 174.090 0.013 0.000 1.223 121 c CA -0.783 55.522 56.329 -0.042 0.000 1.746 121 c CB -0.915 41.608 42.510 0.020 0.000 2.360 121 c HN 0.685 nan 8.230 nan 0.000 0.533 122 R N 2.916 123.409 120.500 -0.013 0.000 2.980 122 R HA 0.154 4.493 4.340 -0.001 0.000 0.285 122 R C -2.362 174.065 176.300 0.212 0.000 1.072 122 R CA -0.703 55.444 56.100 0.078 0.000 1.203 122 R CB -0.443 29.883 30.300 0.044 0.000 1.163 122 R HN 0.387 nan 8.270 nan 0.000 0.545 123 P HA 0.017 nan 4.420 nan 0.000 0.271 123 P C 0.344 177.758 177.300 0.190 0.000 1.216 123 P CA 0.780 63.974 63.100 0.157 0.000 0.776 123 P CB 0.711 32.480 31.700 0.116 0.000 0.881 124 G N 0.720 109.558 108.800 0.064 0.000 2.225 124 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.254 124 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.254 124 G C -0.124 174.535 174.900 -0.401 0.000 0.988 124 G CA -0.334 44.673 45.100 -0.156 0.000 0.625 124 G HN 0.428 nan 8.290 nan 0.000 0.527 125 F N 0.294 120.236 119.950 -0.013 0.000 2.579 125 F HA 0.743 5.270 4.527 -0.001 0.000 0.324 125 F C 0.767 176.537 175.800 -0.050 0.000 1.058 125 F CA -0.254 57.728 58.000 -0.030 0.000 0.944 125 F CB 2.248 41.232 39.000 -0.027 0.000 1.245 125 F HN 0.321 nan 8.300 nan 0.000 0.477 126 G N -0.150 108.728 108.800 0.130 0.000 2.690 126 G HA2 0.504 4.463 3.960 -0.001 0.000 0.293 126 G HA3 0.504 4.463 3.960 -0.001 0.000 0.293 126 G C -1.793 173.119 174.900 0.020 0.000 1.399 126 G CA -0.857 44.261 45.100 0.030 0.000 0.890 126 G HN 0.462 nan 8.290 nan 0.000 0.485 127 V N 1.802 121.709 119.914 -0.012 0.000 2.452 127 V HA 0.243 4.362 4.120 -0.001 0.000 0.286 127 V C 1.544 177.623 176.094 -0.024 0.000 0.995 127 V CA 0.986 63.273 62.300 -0.023 0.000 1.116 127 V CB 0.351 32.153 31.823 -0.035 0.000 0.954 127 V HN 1.025 nan 8.190 nan 0.000 0.473 128 A N 6.261 129.071 122.820 -0.018 0.000 1.903 128 A HA 0.157 4.477 4.320 -0.001 0.000 0.213 128 A C 1.179 178.746 177.584 -0.027 0.000 1.185 128 A CA 0.742 52.768 52.037 -0.019 0.000 0.628 128 A CB 0.147 19.142 19.000 -0.009 0.000 0.830 128 A HN 0.697 nan 8.150 nan 0.000 0.446 129 R N -0.541 119.937 120.500 -0.036 0.000 2.564 129 R HA 0.404 4.744 4.340 -0.001 0.000 0.284 129 R C -3.202 173.067 176.300 -0.051 0.000 1.031 129 R CA -1.961 54.114 56.100 -0.040 0.000 0.904 129 R CB 2.080 32.356 30.300 -0.041 0.000 1.199 129 R HN 0.053 nan 8.270 nan 0.000 0.443 130 P HA 0.071 nan 4.420 nan 0.000 0.276 130 P C 0.062 177.328 177.300 -0.056 0.000 1.243 130 P CA -0.261 62.812 63.100 -0.045 0.000 0.768 130 P CB 0.889 32.571 31.700 -0.030 0.000 0.856 131 G N 3.243 111.999 108.800 -0.073 0.000 2.287 131 G HA2 0.188 4.148 3.960 -0.001 0.000 0.235 131 G HA3 0.188 4.148 3.960 -0.001 0.000 0.235 131 G C 0.094 174.969 174.900 -0.043 0.000 1.258 131 G CA 0.027 45.069 45.100 -0.097 0.000 0.884 131 G HN 0.402 nan 8.290 nan 0.000 0.518 132 T N 1.093 115.622 114.554 -0.041 0.000 2.893 132 T HA 0.269 4.619 4.350 -0.001 0.000 0.281 132 T C 1.292 176.030 174.700 0.063 0.000 1.027 132 T CA -0.312 61.793 62.100 0.008 0.000 0.953 132 T CB 1.065 69.935 68.868 0.003 0.000 1.434 132 T HN 0.507 nan 8.240 nan 0.000 0.597 133 E N 0.634 120.879 120.200 0.076 0.000 2.371 133 E HA 0.009 4.359 4.350 -0.001 0.000 0.194 133 E C 1.443 178.135 176.600 0.154 0.000 1.012 133 E CA 0.734 57.202 56.400 0.114 0.000 0.860 133 E CB -0.262 29.483 29.700 0.076 0.000 0.811 133 E HN 0.731 nan 8.360 nan 0.000 0.502 134 T N -2.261 112.371 114.554 0.130 0.000 3.145 134 T HA 0.320 4.669 4.350 -0.001 0.000 0.281 134 T C 0.050 174.842 174.700 0.154 0.000 1.003 134 T CA -0.036 62.157 62.100 0.155 0.000 0.901 134 T CB -0.072 68.849 68.868 0.088 0.000 1.112 134 T HN 0.051 nan 8.240 nan 0.000 0.535 135 S N 0.022 115.758 115.700 0.060 0.000 2.536 135 S HA 0.600 5.070 4.470 -0.001 0.000 0.271 135 S C -1.360 172.926 174.600 -0.523 0.000 1.134 135 S CA -0.857 57.245 58.200 -0.164 0.000 0.897 135 S CB 2.267 65.408 63.200 -0.099 0.000 1.094 135 S HN 0.045 nan 8.310 nan 0.000 0.473 136 D N 0.628 120.479 120.400 -0.915 0.000 2.393 136 D HA 0.361 5.000 4.640 -0.001 0.000 0.246 136 D C -0.142 175.914 176.300 -0.407 0.000 1.275 136 D CA -0.382 53.034 54.000 -0.973 0.000 0.979 136 D CB 1.019 41.310 40.800 -0.849 0.000 1.101 136 D HN 0.427 nan 8.370 nan 0.000 0.505 137 V N 1.044 120.788 119.914 -0.285 0.000 2.583 137 V HA 0.177 4.297 4.120 -0.001 0.000 0.287 137 V C 0.099 176.111 176.094 -0.138 0.000 1.051 137 V CA -0.614 61.588 62.300 -0.164 0.000 1.010 137 V CB 1.503 33.255 31.823 -0.119 0.000 0.988 137 V HN 0.250 nan 8.190 nan 0.000 0.478 138 V N 4.167 124.022 119.914 -0.099 0.000 2.364 138 V HA 0.245 4.364 4.120 -0.001 0.000 0.272 138 V C 0.183 176.250 176.094 -0.044 0.000 1.036 138 V CA -0.432 61.825 62.300 -0.072 0.000 0.880 138 V CB 1.001 32.791 31.823 -0.055 0.000 0.991 138 V HN 0.995 nan 8.190 nan 0.000 0.460 139 c N 5.098 123.674 118.600 -0.039 0.000 2.405 139 c HA 0.661 5.230 4.570 -0.001 0.000 0.365 139 c C 0.297 174.432 174.090 0.076 0.000 1.233 139 c CA -0.669 55.664 56.329 0.006 0.000 2.230 139 c CB 0.664 43.142 42.510 -0.054 0.000 2.443 139 c HN 0.946 nan 8.230 nan 0.000 0.556 140 K N 2.801 123.287 120.400 0.144 0.000 2.553 140 K HA 0.397 4.716 4.320 -0.001 0.000 0.250 140 K C -2.966 173.729 176.600 0.159 0.000 0.953 140 K CA -1.157 55.220 56.287 0.150 0.000 0.800 140 K CB 1.722 34.254 32.500 0.053 0.000 1.243 140 K HN 0.257 nan 8.250 nan 0.000 0.435 141 P HA -0.022 nan 4.420 nan 0.000 0.264 141 P C -0.564 176.636 177.300 -0.165 0.000 1.183 141 P CA -0.295 62.643 63.100 -0.270 0.000 0.763 141 P CB 0.299 31.830 31.700 -0.280 0.000 0.807 142 c N 3.445 121.924 118.600 -0.202 0.000 2.633 142 c HA 0.316 4.886 4.570 -0.001 0.000 0.415 142 c C 1.350 175.377 174.090 -0.105 0.000 1.393 142 c CA -0.373 55.879 56.329 -0.129 0.000 1.700 142 c CB -1.119 41.316 42.510 -0.126 0.000 2.541 142 c HN 0.607 nan 8.230 nan 0.000 0.603 143 A N 6.370 129.142 122.820 -0.080 0.000 2.498 143 A HA 0.401 4.721 4.320 -0.001 0.000 0.239 143 A C -1.979 175.569 177.584 -0.061 0.000 1.068 143 A CA -0.709 51.292 52.037 -0.060 0.000 0.766 143 A CB -0.391 18.581 19.000 -0.047 0.000 1.003 143 A HN 0.736 nan 8.150 nan 0.000 0.497 144 P HA 0.175 nan 4.420 nan 0.000 0.261 144 P C 1.046 178.338 177.300 -0.014 0.000 1.173 144 P CA 2.042 65.141 63.100 -0.003 0.000 0.760 144 P CB 0.431 32.139 31.700 0.014 0.000 0.783 145 G N 1.281 110.075 108.800 -0.011 0.000 2.195 145 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.224 145 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.224 145 G C 0.162 174.764 174.900 -0.496 0.000 0.990 145 G CA 0.203 45.272 45.100 -0.051 0.000 0.639 145 G HN 0.862 nan 8.290 nan 0.000 0.514 146 T N -1.099 113.159 114.554 -0.492 0.000 2.916 146 T HA 0.869 5.219 4.350 -0.001 0.000 0.292 146 T C -0.445 174.119 174.700 -0.227 0.000 1.055 146 T CA -0.244 61.632 62.100 -0.373 0.000 1.009 146 T CB 2.767 71.519 68.868 -0.193 0.000 1.118 146 T HN 1.604 nan 8.240 nan 0.000 0.497 147 F N -1.512 118.282 119.950 -0.260 0.000 2.726 147 F HA 0.890 5.416 4.527 -0.001 0.000 0.324 147 F C -0.702 175.068 175.800 -0.049 0.000 1.140 147 F CA -1.300 56.642 58.000 -0.096 0.000 0.964 147 F CB 1.618 40.637 39.000 0.031 0.000 1.399 147 F HN 0.765 nan 8.300 nan 0.000 0.491 148 S N 1.432 117.100 115.700 -0.052 0.000 2.357 148 S HA 0.192 4.661 4.470 -0.001 0.000 0.209 148 S C -0.910 173.744 174.600 0.090 0.000 0.981 148 S CA -0.661 57.455 58.200 -0.140 0.000 1.106 148 S CB -0.368 62.773 63.200 -0.097 0.000 1.266 148 S HN 0.934 nan 8.310 nan 0.000 0.410 149 N N 2.790 121.609 118.700 0.199 0.000 2.441 149 N HA 0.077 4.816 4.740 -0.001 0.000 0.225 149 N C -0.089 175.486 175.510 0.107 0.000 1.208 149 N CA -0.016 53.155 53.050 0.202 0.000 0.847 149 N CB 0.413 39.059 38.487 0.266 0.000 1.121 149 N HN 0.524 nan 8.380 nan 0.000 0.479 150 T N -1.427 113.169 114.554 0.070 0.000 3.012 150 T HA 0.223 4.572 4.350 -0.001 0.000 0.330 150 T C -1.373 173.349 174.700 0.038 0.000 1.321 150 T CA -0.476 61.651 62.100 0.044 0.000 1.067 150 T CB 1.103 69.985 68.868 0.023 0.000 1.235 150 T HN 0.049 nan 8.240 nan 0.000 0.479 151 T N 3.720 118.291 114.554 0.029 0.000 2.863 151 T HA 0.555 4.904 4.350 -0.001 0.000 0.299 151 T C -0.231 174.467 174.700 -0.003 0.000 0.973 151 T CA -0.164 61.945 62.100 0.015 0.000 0.994 151 T CB 0.139 69.011 68.868 0.006 0.000 0.961 151 T HN 0.628 nan 8.240 nan 0.000 0.552 152 S N 1.484 117.179 115.700 -0.009 0.000 2.595 152 S HA 0.530 4.999 4.470 -0.001 0.000 0.281 152 S C 0.812 175.394 174.600 -0.031 0.000 1.117 152 S CA -0.716 57.472 58.200 -0.020 0.000 0.873 152 S CB 1.458 64.647 63.200 -0.019 0.000 1.108 152 S HN 0.528 nan 8.310 nan 0.000 0.477 153 S N 0.931 116.609 115.700 -0.037 0.000 2.572 153 S HA 0.178 4.648 4.470 -0.001 0.000 0.228 153 S C 1.004 175.581 174.600 -0.039 0.000 0.963 153 S CA 0.517 58.689 58.200 -0.046 0.000 0.939 153 S CB -0.152 63.015 63.200 -0.055 0.000 0.804 153 S HN 0.918 nan 8.310 nan 0.000 0.480 154 T N -2.899 111.636 114.554 -0.033 0.000 3.254 154 T HA 0.195 4.545 4.350 -0.001 0.000 0.267 154 T C -0.341 174.337 174.700 -0.037 0.000 0.946 154 T CA -0.123 61.959 62.100 -0.031 0.000 0.991 154 T CB -0.596 68.258 68.868 -0.023 0.000 1.205 154 T HN 0.093 nan 8.240 nan 0.000 0.494 155 D N 3.500 123.876 120.400 -0.040 0.000 2.472 155 D HA 0.277 4.916 4.640 -0.001 0.000 0.248 155 D C 0.568 176.828 176.300 -0.068 0.000 1.174 155 D CA 0.030 53.995 54.000 -0.057 0.000 0.883 155 D CB 0.502 41.266 40.800 -0.061 0.000 1.149 155 D HN 0.733 nan 8.370 nan 0.000 0.488 156 I N -1.393 119.127 120.570 -0.083 0.000 2.834 156 I HA 0.308 4.477 4.170 -0.001 0.000 0.305 156 I C -0.071 175.958 176.117 -0.146 0.000 1.008 156 I CA -1.002 60.244 61.300 -0.090 0.000 1.273 156 I CB 0.916 38.870 38.000 -0.077 0.000 1.432 156 I HN 0.122 nan 8.210 nan 0.000 0.557 157 c N 4.066 122.582 118.600 -0.141 0.000 2.663 157 c HA 0.214 4.784 4.570 -0.001 0.000 0.398 157 c C 0.919 174.868 174.090 -0.235 0.000 1.356 157 c CA -0.225 55.980 56.329 -0.208 0.000 1.629 157 c CB -1.600 40.820 42.510 -0.149 0.000 2.402 157 c HN 0.795 nan 8.230 nan 0.000 0.598 158 R N 4.892 125.162 120.500 -0.384 0.000 2.500 158 R HA 0.419 4.758 4.340 -0.001 0.000 0.277 158 R C -2.764 173.429 176.300 -0.178 0.000 1.026 158 R CA -1.133 54.795 56.100 -0.287 0.000 1.058 158 R CB 0.618 30.723 30.300 -0.326 0.000 1.078 158 R HN 0.309 nan 8.270 nan 0.000 0.509 159 P HA 0.043 nan 4.420 nan 0.000 0.271 159 P C -0.998 176.421 177.300 0.198 0.000 1.216 159 P CA 0.011 63.124 63.100 0.021 0.000 0.776 159 P CB 0.394 32.109 31.700 0.026 0.000 0.881 160 H N 0.499 119.694 119.070 0.208 0.000 3.001 160 H HA -0.036 4.520 4.556 -0.001 0.000 0.334 160 H C 0.908 176.280 175.328 0.073 0.000 1.034 160 H CA -0.056 56.072 56.048 0.133 0.000 1.420 160 H CB 0.375 30.160 29.762 0.039 0.000 1.405 160 H HN 0.435 nan 8.280 nan 0.000 0.593 161 Q N 3.655 123.553 119.800 0.164 0.000 2.263 161 Q HA 0.000 4.340 4.340 -0.001 0.000 0.289 161 Q C -0.279 175.748 176.000 0.046 0.000 1.061 161 Q CA -0.192 55.657 55.803 0.078 0.000 0.927 161 Q CB 0.436 29.184 28.738 0.017 0.000 1.154 161 Q HN 0.559 nan 8.270 nan 0.000 0.378 162 I N 4.258 124.854 120.570 0.044 0.000 2.496 162 I HA 0.063 4.232 4.170 -0.001 0.000 0.285 162 I C -0.838 175.281 176.117 0.004 0.000 1.080 162 I CA -0.364 60.951 61.300 0.025 0.000 1.404 162 I CB 0.365 38.382 38.000 0.028 0.000 1.403 162 I HN 0.720 nan 8.210 nan 0.000 0.539 163 c N 6.815 125.409 118.600 -0.009 0.000 2.411 163 c HA 0.283 4.852 4.570 -0.001 0.000 0.330 163 c C 1.509 175.591 174.090 -0.013 0.000 1.224 163 c CA -0.654 55.664 56.329 -0.018 0.000 1.770 163 c CB 1.172 43.661 42.510 -0.035 0.000 2.297 163 c HN 0.861 nan 8.230 nan 0.000 0.507 164 N N 1.067 119.760 118.700 -0.012 0.000 2.084 164 N HA -0.077 4.663 4.740 -0.001 0.000 0.190 164 N C 0.074 175.575 175.510 -0.014 0.000 1.030 164 N CA 1.410 54.453 53.050 -0.010 0.000 0.849 164 N CB 0.154 38.636 38.487 -0.009 0.000 1.012 164 N HN 0.554 nan 8.380 nan 0.000 0.423 165 V N 0.705 120.608 119.914 -0.018 0.000 2.531 165 V HA 0.326 4.446 4.120 -0.001 0.000 0.301 165 V C -0.467 175.608 176.094 -0.031 0.000 1.034 165 V CA -1.016 61.271 62.300 -0.022 0.000 0.865 165 V CB 1.992 33.803 31.823 -0.020 0.000 0.995 165 V HN -0.206 nan 8.190 nan 0.000 0.424 166 V N 4.682 124.575 119.914 -0.035 0.000 2.352 166 V HA 0.293 4.413 4.120 -0.001 0.000 0.253 166 V C 1.307 177.371 176.094 -0.050 0.000 1.083 166 V CA 0.762 63.032 62.300 -0.050 0.000 0.993 166 V CB 0.267 32.057 31.823 -0.055 0.000 1.111 166 V HN 1.100 nan 8.190 nan 0.000 0.490 167 A N 5.894 128.682 122.820 -0.053 0.000 1.825 167 A HA 0.127 4.447 4.320 -0.001 0.000 0.214 167 A C 0.771 178.320 177.584 -0.058 0.000 1.206 167 A CA 1.222 53.229 52.037 -0.049 0.000 0.609 167 A CB -0.157 18.815 19.000 -0.047 0.000 0.851 167 A HN 0.609 nan 8.150 nan 0.000 0.445 168 I N 0.536 121.061 120.570 -0.076 0.000 2.382 168 I HA 0.361 4.530 4.170 -0.001 0.000 0.285 168 I C -2.655 173.386 176.117 -0.126 0.000 1.007 168 I CA -2.342 58.905 61.300 -0.087 0.000 1.142 168 I CB 1.679 39.629 38.000 -0.083 0.000 1.289 168 I HN -0.001 nan 8.210 nan 0.000 0.453 169 P HA 0.155 nan 4.420 nan 0.000 0.267 169 P C 0.269 177.416 177.300 -0.255 0.000 1.200 169 P CA -0.159 62.834 63.100 -0.178 0.000 0.772 169 P CB 0.579 32.206 31.700 -0.122 0.000 0.855 170 G N 1.878 110.390 108.800 -0.480 0.000 2.425 170 G HA2 0.418 4.378 3.960 -0.001 0.000 0.302 170 G HA3 0.418 4.378 3.960 -0.001 0.000 0.302 170 G C -0.230 174.462 174.900 -0.347 0.000 1.159 170 G CA -0.454 44.276 45.100 -0.617 0.000 0.865 170 G HN 0.625 nan 8.290 nan 0.000 0.515 171 N N -0.746 117.966 118.700 0.019 0.000 3.255 171 N HA 0.461 5.200 4.740 -0.001 0.000 0.359 171 N C 1.157 176.841 175.510 0.291 0.000 1.463 171 N CA -0.023 53.127 53.050 0.168 0.000 0.695 171 N CB 0.738 39.257 38.487 0.053 0.000 1.581 171 N HN 0.422 nan 8.380 nan 0.000 0.622 172 A N -0.592 122.306 122.820 0.130 0.000 2.119 172 A HA 0.111 4.431 4.320 -0.001 0.000 0.216 172 A C 1.524 179.182 177.584 0.124 0.000 1.152 172 A CA 1.079 53.162 52.037 0.075 0.000 0.708 172 A CB -0.618 18.342 19.000 -0.066 0.000 0.805 172 A HN 0.601 nan 8.150 nan 0.000 0.460 173 S N -1.118 114.665 115.700 0.137 0.000 2.514 173 S HA 0.369 4.838 4.470 -0.001 0.000 0.223 173 S C 0.551 175.274 174.600 0.206 0.000 1.046 173 S CA 0.113 58.402 58.200 0.149 0.000 0.914 173 S CB 0.121 63.370 63.200 0.081 0.000 0.807 173 S HN 0.474 nan 8.310 nan 0.000 0.497 174 M N 1.328 121.003 119.600 0.124 0.000 2.591 174 M HA 0.446 4.925 4.480 -0.001 0.000 0.306 174 M C -1.554 174.532 176.300 -0.357 0.000 1.190 174 M CA -0.739 54.528 55.300 -0.055 0.000 0.889 174 M CB 1.633 34.194 32.600 -0.064 0.000 1.728 174 M HN -0.118 nan 8.290 nan 0.000 0.458 175 D N 1.471 121.449 120.400 -0.704 0.000 2.255 175 D HA 0.559 5.199 4.640 -0.001 0.000 0.249 175 D C -0.443 175.596 176.300 -0.435 0.000 1.078 175 D CA 0.080 53.550 54.000 -0.883 0.000 0.896 175 D CB 1.571 41.773 40.800 -0.997 0.000 1.194 175 D HN 0.696 nan 8.370 nan 0.000 0.429 176 A N 2.269 124.848 122.820 -0.401 0.000 2.492 176 A HA 0.407 4.727 4.320 -0.001 0.000 0.236 176 A C -0.197 177.274 177.584 -0.189 0.000 1.078 176 A CA -0.227 51.630 52.037 -0.300 0.000 0.773 176 A CB 0.293 19.114 19.000 -0.297 0.000 1.023 176 A HN 0.391 nan 8.150 nan 0.000 0.504 177 V N -0.161 119.668 119.914 -0.143 0.000 2.815 177 V HA 0.525 4.645 4.120 -0.001 0.000 0.314 177 V C 0.172 176.222 176.094 -0.075 0.000 1.064 177 V CA -0.877 61.365 62.300 -0.097 0.000 0.952 177 V CB 1.053 32.827 31.823 -0.082 0.000 1.020 177 V HN 1.116 nan 8.190 nan 0.000 0.439 178 c N 0.000 118.567 118.600 -0.054 0.000 2.653 178 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 178 c CA 0.000 56.304 56.329 -0.042 0.000 1.963 178 c CB 0.000 42.491 42.510 -0.032 0.000 2.134 178 c HN 0.000 nan 8.230 nan 0.000 0.568