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 2x6g_1_N DATA FIRST_RESID 5 DATA SEQUENCE ADTPTAccFS YTSRQIPQNF IAAYFETSSQ cSKPGVIFLT KRSRQVcADP DATA SEQUENCE SEEWVQKYVS DLELS 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.577 177.584 -0.012 0.000 1.274 5 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 5 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 6 D N 0.713 121.106 120.400 -0.011 0.000 2.837 6 D HA -0.147 4.496 4.640 0.006 0.000 0.230 6 D C 0.649 176.946 176.300 -0.005 0.000 1.152 6 D CA 2.032 56.029 54.000 -0.006 0.000 0.736 6 D CB -1.640 39.158 40.800 -0.003 0.000 1.084 6 D HN 1.318 nan 8.370 nan 0.000 0.429 7 T N -2.196 112.352 114.554 -0.011 0.000 2.868 7 T HA 0.534 4.887 4.350 0.006 0.000 0.292 7 T C -1.755 172.943 174.700 -0.004 0.000 1.028 7 T CA -1.318 60.776 62.100 -0.010 0.000 1.059 7 T CB 1.275 70.129 68.868 -0.022 0.000 0.991 7 T HN -0.199 nan 8.240 nan 0.000 0.531 8 P HA 0.278 nan 4.420 nan 0.000 0.269 8 P C -0.148 177.159 177.300 0.012 0.000 1.215 8 P CA -0.388 62.721 63.100 0.015 0.000 0.780 8 P CB 0.226 31.940 31.700 0.024 0.000 0.898 9 T N -1.898 112.671 114.554 0.024 0.000 2.888 9 T HA 0.701 5.055 4.350 0.006 0.000 0.284 9 T C -0.302 174.428 174.700 0.051 0.000 1.017 9 T CA -0.979 61.137 62.100 0.027 0.000 1.022 9 T CB 1.232 70.113 68.868 0.022 0.000 1.013 9 T HN 0.425 nan 8.240 nan 0.000 0.465 10 A N 1.940 124.814 122.820 0.089 0.000 2.409 10 A HA 0.586 4.909 4.320 0.006 0.000 0.267 10 A C 0.227 177.832 177.584 0.036 0.000 1.127 10 A CA -0.645 51.465 52.037 0.121 0.000 0.795 10 A CB -0.706 18.478 19.000 0.307 0.000 1.061 10 A HN 1.026 nan 8.150 nan 0.000 0.502 11 c N 1.407 119.960 118.600 -0.078 0.000 2.712 11 c HA 0.581 5.154 4.570 0.006 0.000 0.308 11 c C -0.026 173.803 174.090 -0.434 0.000 1.201 11 c CA -0.682 55.474 56.329 -0.289 0.000 1.554 11 c CB 1.075 43.322 42.510 -0.438 0.000 2.117 11 c HN 0.867 nan 8.230 nan 0.000 0.480 12 c N 2.076 120.394 118.600 -0.470 0.000 2.281 12 c HA 0.489 5.063 4.570 0.006 0.000 0.325 12 c C 0.429 174.168 174.090 -0.584 0.000 1.282 12 c CA -0.318 55.783 56.329 -0.380 0.000 1.640 12 c CB -0.788 41.645 42.510 -0.128 0.000 2.288 12 c HN 0.898 nan 8.230 nan 0.000 0.507 13 F N 1.849 121.721 119.950 -0.130 0.000 2.653 13 F HA 0.234 4.763 4.527 0.003 0.000 0.304 13 F C 1.264 176.916 175.800 -0.247 0.000 1.092 13 F CA 0.021 57.925 58.000 -0.159 0.000 1.279 13 F CB -0.057 38.892 39.000 -0.085 0.000 1.044 13 F HN 0.670 nan 8.300 nan 0.000 0.564 14 S N -2.124 113.423 115.700 -0.254 0.000 2.611 14 S HA 0.605 5.078 4.470 0.006 0.000 0.270 14 S C -1.667 172.694 174.600 -0.398 0.000 1.131 14 S CA -0.934 57.052 58.200 -0.356 0.000 0.826 14 S CB 1.528 64.672 63.200 -0.093 0.000 1.095 14 S HN -0.056 nan 8.310 nan 0.000 0.461 15 Y N 0.321 120.651 120.300 0.051 0.000 2.485 15 Y HA 0.705 5.258 4.550 0.006 0.000 0.345 15 Y C 1.000 176.957 175.900 0.096 0.000 0.998 15 Y CA -0.957 57.178 58.100 0.059 0.000 1.059 15 Y CB 1.453 39.938 38.460 0.042 0.000 1.234 15 Y HN 0.856 nan 8.280 nan 0.000 0.461 16 T N 0.473 115.213 114.554 0.309 0.000 2.946 16 T HA 0.032 4.385 4.350 0.006 0.000 0.311 16 T C 0.909 175.750 174.700 0.235 0.000 1.063 16 T CA 0.372 62.616 62.100 0.241 0.000 1.139 16 T CB 0.274 69.301 68.868 0.265 0.000 0.994 16 T HN 0.776 nan 8.240 nan 0.000 0.547 17 S N 3.025 118.817 115.700 0.155 0.000 2.575 17 S HA 0.215 4.688 4.470 0.006 0.000 0.215 17 S C 0.541 175.190 174.600 0.081 0.000 0.966 17 S CA -0.183 58.092 58.200 0.125 0.000 0.911 17 S CB 0.099 63.350 63.200 0.085 0.000 0.780 17 S HN 0.538 nan 8.310 nan 0.000 0.514 18 R N 2.148 122.678 120.500 0.050 0.000 2.575 18 R HA 0.251 4.594 4.340 0.006 0.000 0.293 18 R C -0.845 175.305 176.300 -0.250 0.000 0.983 18 R CA -0.665 55.391 56.100 -0.074 0.000 0.887 18 R CB 0.663 30.924 30.300 -0.066 0.000 1.184 18 R HN 0.146 nan 8.270 nan 0.000 0.445 19 Q N 4.305 123.750 119.800 -0.592 0.000 2.262 19 Q HA 0.012 4.355 4.340 0.006 0.000 0.298 19 Q C -0.438 175.063 176.000 -0.831 0.000 1.083 19 Q CA 0.361 55.320 55.803 -1.406 0.000 0.962 19 Q CB 0.339 28.128 28.738 -1.581 0.000 1.104 19 Q HN 0.597 nan 8.270 nan 0.000 0.376 20 I N 8.158 128.278 120.570 -0.751 0.000 2.533 20 I HA 0.070 4.243 4.170 0.006 0.000 0.284 20 I C -1.914 174.013 176.117 -0.316 0.000 1.109 20 I CA -1.868 59.249 61.300 -0.304 0.000 1.412 20 I CB 0.549 38.521 38.000 -0.048 0.000 1.396 20 I HN 0.535 nan 8.210 nan 0.000 0.543 21 P HA -0.054 nan 4.420 nan 0.000 0.264 21 P C 0.243 177.178 177.300 -0.609 0.000 1.193 21 P CA 0.087 62.809 63.100 -0.629 0.000 0.763 21 P CB 0.559 31.601 31.700 -1.096 0.000 0.810 22 Q N 3.776 123.320 119.800 -0.426 0.000 2.170 22 Q HA -0.216 4.127 4.340 0.006 0.000 0.203 22 Q C 1.384 177.132 176.000 -0.419 0.000 0.976 22 Q CA 1.514 56.945 55.803 -0.620 0.000 0.858 22 Q CB -0.163 28.130 28.738 -0.741 0.000 0.907 22 Q HN 0.450 nan 8.270 nan 0.000 0.433 23 N N -0.235 118.275 118.700 -0.316 0.000 2.571 23 N HA -0.149 4.594 4.740 0.006 0.000 0.189 23 N C 0.690 176.303 175.510 0.173 0.000 1.154 23 N CA 0.833 53.829 53.050 -0.091 0.000 0.907 23 N CB -0.603 37.864 38.487 -0.033 0.000 0.977 23 N HN 0.394 nan 8.380 nan 0.000 0.449 24 F N 0.179 120.079 119.950 -0.084 0.000 2.797 24 F HA 0.278 4.809 4.527 0.006 0.000 0.302 24 F C 0.670 176.453 175.800 -0.029 0.000 1.130 24 F CA -0.597 57.378 58.000 -0.042 0.000 1.387 24 F CB 0.428 39.412 39.000 -0.025 0.000 1.107 24 F HN -0.090 nan 8.300 nan 0.000 0.577 25 I N 0.874 121.493 120.570 0.083 0.000 2.342 25 I HA 0.179 4.353 4.170 0.006 0.000 0.291 25 I C 0.814 176.984 176.117 0.088 0.000 1.010 25 I CA 0.117 61.449 61.300 0.053 0.000 1.308 25 I CB 1.287 39.210 38.000 -0.128 0.000 1.400 25 I HN -0.010 nan 8.210 nan 0.000 0.488 26 A N 5.250 128.163 122.820 0.154 0.000 2.026 26 A HA 0.750 5.073 4.320 0.006 0.000 0.201 26 A C 0.775 178.469 177.584 0.183 0.000 1.318 26 A CA 0.679 52.800 52.037 0.140 0.000 0.857 26 A CB 0.428 19.501 19.000 0.122 0.000 0.939 26 A HN 0.753 nan 8.150 nan 0.000 0.476 27 A N -1.744 121.233 122.820 0.263 0.000 2.536 27 A HA 0.690 5.014 4.320 0.006 0.000 0.293 27 A C -1.219 176.624 177.584 0.432 0.000 1.119 27 A CA 0.013 52.231 52.037 0.301 0.000 0.654 27 A CB 0.378 19.493 19.000 0.191 0.000 1.291 27 A HN 1.524 nan 8.150 nan 0.000 0.439 28 Y N -1.530 118.881 120.300 0.186 0.000 2.677 28 Y HA 0.773 5.326 4.550 0.006 0.000 0.334 28 Y C -1.412 174.566 175.900 0.130 0.000 1.196 28 Y CA -1.447 56.694 58.100 0.068 0.000 1.059 28 Y CB 1.009 39.441 38.460 -0.046 0.000 1.315 28 Y HN 1.724 nan 8.280 nan 0.000 0.455 29 F N -0.478 119.198 119.950 -0.458 0.000 2.668 29 F HA 0.710 5.240 4.527 0.004 0.000 0.309 29 F C -1.864 173.813 175.800 -0.205 0.000 1.117 29 F CA -1.200 56.453 58.000 -0.577 0.000 0.951 29 F CB 1.797 40.582 39.000 -0.358 0.000 1.323 29 F HN 0.607 nan 8.300 nan 0.000 0.451 30 E N 1.722 121.907 120.200 -0.025 0.000 2.216 30 E HA 0.367 4.720 4.350 0.006 0.000 0.279 30 E C -0.494 176.130 176.600 0.041 0.000 0.997 30 E CA -0.908 55.453 56.400 -0.064 0.000 0.817 30 E CB 1.851 31.571 29.700 0.033 0.000 1.096 30 E HN 0.764 nan 8.360 nan 0.000 0.393 31 T N -0.040 114.461 114.554 -0.088 0.000 2.860 31 T HA 0.066 4.419 4.350 0.006 0.000 0.299 31 T C 0.679 175.411 174.700 0.052 0.000 1.045 31 T CA -0.820 61.303 62.100 0.038 0.000 1.071 31 T CB 1.410 70.238 68.868 -0.067 0.000 0.985 31 T HN 0.313 nan 8.240 nan 0.000 0.537 32 S N 0.983 116.725 115.700 0.070 0.000 2.558 32 S HA 0.020 4.493 4.470 0.006 0.000 0.287 32 S C 1.464 176.070 174.600 0.010 0.000 1.321 32 S CA -0.343 57.878 58.200 0.035 0.000 1.048 32 S CB -0.248 62.969 63.200 0.028 0.000 0.844 32 S HN 0.731 nan 8.310 nan 0.000 0.512 33 S N 3.282 118.988 115.700 0.009 0.000 2.555 33 S HA -0.039 4.434 4.470 0.006 0.000 0.230 33 S C 1.641 176.245 174.600 0.006 0.000 0.978 33 S CA 0.592 58.794 58.200 0.004 0.000 0.934 33 S CB -0.133 63.070 63.200 0.005 0.000 0.766 33 S HN 0.770 nan 8.310 nan 0.000 0.533 34 Q N -0.034 119.770 119.800 0.008 0.000 2.432 34 Q HA 0.086 4.430 4.340 0.006 0.000 0.205 34 Q C 0.555 176.564 176.000 0.014 0.000 0.945 34 Q CA 0.110 55.921 55.803 0.014 0.000 0.924 34 Q CB -0.139 28.609 28.738 0.017 0.000 1.016 34 Q HN 0.467 nan 8.270 nan 0.000 0.503 35 c N 1.219 119.815 118.600 -0.006 0.000 2.700 35 c HA -0.007 4.566 4.570 0.006 0.000 0.397 35 c C 2.326 176.410 174.090 -0.010 0.000 1.301 35 c CA 0.191 56.498 56.329 -0.038 0.000 2.219 35 c CB 0.772 43.215 42.510 -0.112 0.000 2.699 35 c HN 0.558 nan 8.230 nan 0.000 0.669 36 S N 0.784 116.492 115.700 0.013 0.000 2.423 36 S HA -0.038 4.435 4.470 0.006 0.000 0.231 36 S C 0.331 174.951 174.600 0.033 0.000 1.014 36 S CA 0.980 59.222 58.200 0.070 0.000 0.965 36 S CB -0.128 63.190 63.200 0.196 0.000 0.785 36 S HN 0.822 nan 8.310 nan 0.000 0.495 37 K N 1.393 121.781 120.400 -0.020 0.000 2.426 37 K HA 0.568 4.891 4.320 0.006 0.000 0.251 37 K C -3.196 173.419 176.600 0.026 0.000 0.941 37 K CA -2.534 53.765 56.287 0.020 0.000 0.808 37 K CB 1.652 34.157 32.500 0.010 0.000 1.265 37 K HN 0.016 nan 8.250 nan 0.000 0.432 38 P HA 0.224 nan 4.420 nan 0.000 0.272 38 P C -0.607 176.725 177.300 0.053 0.000 1.230 38 P CA -0.378 62.733 63.100 0.019 0.000 0.788 38 P CB 0.747 32.438 31.700 -0.015 0.000 0.949 39 G N -0.772 108.001 108.800 -0.046 0.000 2.667 39 G HA2 0.502 4.465 3.960 0.006 0.000 0.294 39 G HA3 0.502 4.465 3.960 0.006 0.000 0.294 39 G C -2.066 172.704 174.900 -0.217 0.000 1.467 39 G CA -0.394 44.665 45.100 -0.068 0.000 0.852 39 G HN 0.388 nan 8.290 nan 0.000 0.521 40 V N 1.716 121.446 119.914 -0.307 0.000 2.531 40 V HA 0.515 4.638 4.120 0.006 0.000 0.301 40 V C -0.356 175.420 176.094 -0.531 0.000 1.034 40 V CA -0.581 61.447 62.300 -0.454 0.000 0.865 40 V CB 1.532 33.016 31.823 -0.564 0.000 0.995 40 V HN 0.632 nan 8.190 nan 0.000 0.424 41 I N 5.380 125.542 120.570 -0.681 0.000 2.339 41 I HA 0.444 4.617 4.170 0.006 0.000 0.290 41 I C -0.703 175.193 176.117 -0.369 0.000 0.994 41 I CA -0.164 60.833 61.300 -0.504 0.000 1.191 41 I CB 1.123 38.755 38.000 -0.613 0.000 1.343 41 I HN 0.369 nan 8.210 nan 0.000 0.458 42 F N 6.260 126.239 119.950 0.049 0.000 2.385 42 F HA 0.458 4.988 4.527 0.005 0.000 0.336 42 F C -0.062 175.828 175.800 0.150 0.000 1.100 42 F CA -0.648 57.445 58.000 0.154 0.000 1.116 42 F CB 1.300 40.430 39.000 0.216 0.000 1.166 42 F HN 0.232 nan 8.300 nan 0.000 0.511 43 L N 3.132 124.580 121.223 0.374 0.000 2.296 43 L HA 0.523 4.866 4.340 0.006 0.000 0.286 43 L C 0.266 177.279 176.870 0.239 0.000 1.023 43 L CA -0.197 54.800 54.840 0.260 0.000 0.812 43 L CB 1.236 43.420 42.059 0.209 0.000 1.223 43 L HN 0.766 nan 8.230 nan 0.000 0.421 44 T N 0.711 115.379 114.554 0.191 0.000 2.824 44 T HA 0.306 4.660 4.350 0.006 0.000 0.277 44 T C 0.961 175.728 174.700 0.110 0.000 0.975 44 T CA -0.408 61.789 62.100 0.162 0.000 0.966 44 T CB 0.708 69.664 68.868 0.146 0.000 1.054 44 T HN 0.681 nan 8.240 nan 0.000 0.533 45 K N -0.252 120.197 120.400 0.083 0.000 2.362 45 K HA 0.037 4.360 4.320 0.006 0.000 0.200 45 K C 1.878 178.491 176.600 0.022 0.000 1.046 45 K CA 0.512 56.829 56.287 0.049 0.000 0.952 45 K CB 0.032 32.553 32.500 0.035 0.000 0.753 45 K HN 0.295 nan 8.250 nan 0.000 0.466 46 R N 0.550 121.055 120.500 0.008 0.000 2.391 46 R HA 0.119 4.463 4.340 0.006 0.000 0.249 46 R C -0.003 176.313 176.300 0.027 0.000 0.957 46 R CA 0.124 56.224 56.100 -0.001 0.000 1.093 46 R CB -0.030 30.251 30.300 -0.032 0.000 1.156 46 R HN 0.052 nan 8.270 nan 0.000 0.526 47 S N 0.735 116.466 115.700 0.052 0.000 3.587 47 S HA -0.231 4.243 4.470 0.006 0.000 0.337 47 S C 0.407 175.051 174.600 0.075 0.000 1.119 47 S CA 0.928 59.168 58.200 0.067 0.000 0.976 47 S CB -1.265 61.965 63.200 0.051 0.000 0.922 47 S HN 0.535 nan 8.310 nan 0.000 0.503 48 R N 1.310 121.858 120.500 0.081 0.000 2.390 48 R HA 0.281 4.624 4.340 0.006 0.000 0.291 48 R C -0.025 176.352 176.300 0.129 0.000 1.070 48 R CA -0.133 56.022 56.100 0.092 0.000 1.014 48 R CB 0.454 30.804 30.300 0.083 0.000 1.007 48 R HN 0.405 nan 8.270 nan 0.000 0.466 49 Q N 2.692 122.567 119.800 0.126 0.000 2.271 49 Q HA 0.422 4.765 4.340 0.006 0.000 0.258 49 Q C -1.218 174.868 176.000 0.142 0.000 0.936 49 Q CA -0.883 55.007 55.803 0.144 0.000 0.909 49 Q CB 2.596 31.414 28.738 0.134 0.000 1.253 49 Q HN 0.344 nan 8.270 nan 0.000 0.440 50 V N 2.022 122.041 119.914 0.175 0.000 2.569 50 V HA 0.213 4.337 4.120 0.006 0.000 0.301 50 V C -0.355 175.850 176.094 0.186 0.000 1.044 50 V CA -0.932 61.485 62.300 0.194 0.000 0.874 50 V CB 1.788 33.767 31.823 0.260 0.000 1.002 50 V HN 0.943 nan 8.190 nan 0.000 0.424 51 c N 4.194 122.882 118.600 0.147 0.000 2.644 51 c HA 0.747 5.321 4.570 0.006 0.000 0.417 51 c C 0.863 175.099 174.090 0.243 0.000 1.304 51 c CA 0.076 56.489 56.329 0.139 0.000 2.035 51 c CB -0.143 42.443 42.510 0.127 0.000 2.673 51 c HN 1.051 nan 8.230 nan 0.000 0.602 52 A N 2.313 125.220 122.820 0.145 0.000 2.539 52 A HA 0.590 4.913 4.320 0.006 0.000 0.296 52 A C -1.029 176.308 177.584 -0.411 0.000 1.073 52 A CA -0.362 51.697 52.037 0.037 0.000 0.700 52 A CB 0.906 19.982 19.000 0.126 0.000 1.296 52 A HN 0.764 nan 8.150 nan 0.000 0.405 53 D N 2.064 122.040 120.400 -0.706 0.000 2.336 53 D HA 0.324 4.967 4.640 0.006 0.000 0.249 53 D C -1.636 174.256 176.300 -0.681 0.000 1.213 53 D CA -1.647 51.668 54.000 -1.141 0.000 0.870 53 D CB 1.281 41.562 40.800 -0.866 0.000 1.076 53 D HN 0.094 nan 8.370 nan 0.000 0.483 54 P HA -0.128 nan 4.420 nan 0.000 0.220 54 P C 0.926 178.028 177.300 -0.330 0.000 1.144 54 P CA 0.976 63.846 63.100 -0.384 0.000 0.800 54 P CB 0.180 31.714 31.700 -0.276 0.000 0.772 55 S N -2.705 112.799 115.700 -0.327 0.000 2.556 55 S HA 0.110 4.583 4.470 0.006 0.000 0.216 55 S C 0.587 175.045 174.600 -0.238 0.000 0.970 55 S CA -0.311 57.750 58.200 -0.231 0.000 0.912 55 S CB -0.529 62.570 63.200 -0.168 0.000 0.790 55 S HN 0.124 nan 8.310 nan 0.000 0.504 56 E N 1.461 121.453 120.200 -0.346 0.000 2.313 56 E HA 0.231 4.585 4.350 0.006 0.000 0.272 56 E C 0.387 176.762 176.600 -0.375 0.000 1.038 56 E CA -0.388 55.808 56.400 -0.339 0.000 0.863 56 E CB 0.900 30.339 29.700 -0.435 0.000 1.060 56 E HN 0.342 nan 8.360 nan 0.000 0.402 57 E N 3.001 123.080 120.200 -0.201 0.000 2.023 57 E HA -0.198 4.156 4.350 0.006 0.000 0.196 57 E C 1.951 178.449 176.600 -0.169 0.000 1.003 57 E CA 1.603 57.923 56.400 -0.132 0.000 0.809 57 E CB -0.173 29.512 29.700 -0.025 0.000 0.755 57 E HN 0.754 nan 8.360 nan 0.000 0.449 58 W N 0.981 122.166 121.300 -0.191 0.000 2.325 58 W HA -0.180 4.483 4.660 0.004 0.000 0.299 58 W C 1.590 177.811 176.519 -0.497 0.000 1.215 58 W CA 0.670 57.804 57.345 -0.351 0.000 1.244 58 W CB -1.034 28.160 29.460 -0.443 0.000 1.140 58 W HN -0.117 nan 8.180 nan 0.000 0.523 59 V N 2.180 121.359 119.914 -1.224 0.000 2.343 59 V HA -0.321 3.803 4.120 0.006 0.000 0.247 59 V C 2.757 178.651 176.094 -0.333 0.000 1.051 59 V CA 2.596 64.326 62.300 -0.950 0.000 1.036 59 V CB -0.957 30.250 31.823 -1.027 0.000 0.654 59 V HN 0.204 nan 8.190 nan 0.000 0.451 60 Q N -0.496 119.127 119.800 -0.294 0.000 2.083 60 Q HA -0.156 4.187 4.340 0.006 0.000 0.198 60 Q C 2.424 178.389 176.000 -0.058 0.000 0.969 60 Q CA 1.022 56.728 55.803 -0.162 0.000 0.838 60 Q CB -0.281 28.370 28.738 -0.145 0.000 0.900 60 Q HN 0.342 nan 8.270 nan 0.000 0.436 61 K N 0.814 121.208 120.400 -0.011 0.000 2.044 61 K HA -0.190 4.133 4.320 0.006 0.000 0.210 61 K C 1.842 178.585 176.600 0.238 0.000 1.049 61 K CA 1.719 58.075 56.287 0.114 0.000 0.927 61 K CB -0.423 32.184 32.500 0.179 0.000 0.713 61 K HN 0.436 nan 8.250 nan 0.000 0.443 62 Y N 0.022 120.328 120.300 0.010 0.000 2.242 62 Y HA -0.179 4.374 4.550 0.005 0.000 0.291 62 Y C 2.410 178.313 175.900 0.004 0.000 1.137 62 Y CA 0.399 58.514 58.100 0.025 0.000 1.181 62 Y CB 0.127 38.576 38.460 -0.018 0.000 0.989 62 Y HN -0.171 nan 8.280 nan 0.000 0.527 63 V N -1.011 118.940 119.914 0.063 0.000 2.307 63 V HA -0.292 3.831 4.120 0.006 0.000 0.245 63 V C 2.433 178.403 176.094 -0.207 0.000 1.045 63 V CA 1.976 64.074 62.300 -0.337 0.000 1.024 63 V CB -0.706 30.809 31.823 -0.514 0.000 0.651 63 V HN 0.341 nan 8.190 nan 0.000 0.449 64 S N -0.238 115.413 115.700 -0.083 0.000 2.356 64 S HA -0.256 4.217 4.470 0.006 0.000 0.223 64 S C 1.823 176.420 174.600 -0.005 0.000 1.032 64 S CA 1.924 60.103 58.200 -0.035 0.000 1.005 64 S CB -0.508 62.684 63.200 -0.014 0.000 0.867 64 S HN 0.625 nan 8.310 nan 0.000 0.449 65 D N 1.034 121.442 120.400 0.014 0.000 2.158 65 D HA -0.080 4.564 4.640 0.006 0.000 0.197 65 D C 1.902 178.214 176.300 0.018 0.000 0.995 65 D CA 0.986 54.993 54.000 0.011 0.000 0.846 65 D CB -0.349 40.448 40.800 -0.005 0.000 0.941 65 D HN 0.398 nan 8.370 nan 0.000 0.456 66 L N 0.603 121.843 121.223 0.029 0.000 2.044 66 L HA -0.100 4.243 4.340 0.006 0.000 0.205 66 L C 2.458 179.391 176.870 0.106 0.000 1.075 66 L CA 0.884 55.774 54.840 0.084 0.000 0.747 66 L CB -0.178 41.974 42.059 0.155 0.000 0.903 66 L HN -0.084 nan 8.230 nan 0.000 0.435 67 E N 0.354 120.608 120.200 0.090 0.000 2.072 67 E HA -0.117 4.237 4.350 0.006 0.000 0.191 67 E C 1.786 178.428 176.600 0.070 0.000 0.985 67 E CA 0.958 57.425 56.400 0.113 0.000 0.801 67 E CB -0.103 29.659 29.700 0.102 0.000 0.750 67 E HN 0.444 nan 8.360 nan 0.000 0.452 68 L N 1.878 123.128 121.223 0.044 0.000 2.873 68 L HA 0.054 4.397 4.340 0.006 0.000 0.252 68 L C 0.791 177.679 176.870 0.030 0.000 1.266 68 L CA -0.168 54.691 54.840 0.032 0.000 1.111 68 L CB -0.643 41.428 42.059 0.021 0.000 1.440 68 L HN -0.008 nan 8.230 nan 0.000 0.427 69 S N 0.000 115.724 115.700 0.040 0.000 0.000 69 S HA 0.000 4.473 4.470 0.006 0.000 0.000 69 S CA 0.000 58.221 58.200 0.035 0.000 0.000 69 S CB 0.000 63.218 63.200 0.030 0.000 0.000 69 S HN 0.000 nan 8.310 nan 0.000 0.000