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 2q8t_1_D DATA FIRST_RESID 10 DATA SEQUENCE PYHPSEccFT YTTYKIPRQR IMDYYETNSQ cSKPGIVFIT KRGHSVcTNP DATA SEQUENCE SDKWVQDYIK DMKE 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.070 177.300 -0.384 0.000 1.155 10 P CA 0.000 62.855 63.100 -0.408 0.000 0.800 10 P CB 0.000 31.180 31.700 -0.866 0.000 0.726 11 Y N -0.084 120.053 120.300 -0.271 0.000 2.571 11 Y HA -0.035 4.517 4.550 0.004 0.000 0.294 11 Y C 1.466 177.318 175.900 -0.080 0.000 1.141 11 Y CA 0.686 58.709 58.100 -0.129 0.000 1.308 11 Y CB -0.630 37.804 38.460 -0.043 0.000 1.002 11 Y HN 0.491 nan 8.280 nan 0.000 0.551 12 H N -1.091 118.047 119.070 0.114 0.000 2.496 12 H HA 0.431 4.989 4.556 0.003 0.000 0.342 12 H C -2.591 172.749 175.328 0.019 0.000 1.170 12 H CA -3.252 52.830 56.048 0.056 0.000 1.274 12 H CB -0.133 29.654 29.762 0.041 0.000 1.538 12 H HN -0.227 nan 8.280 nan 0.000 0.542 13 P HA 0.096 nan 4.420 nan 0.000 0.272 13 P C -0.745 176.639 177.300 0.140 0.000 1.223 13 P CA -0.421 62.733 63.100 0.090 0.000 0.784 13 P CB 0.981 32.734 31.700 0.089 0.000 0.923 14 S N 0.622 116.356 115.700 0.056 0.000 2.578 14 S HA 0.387 4.859 4.470 0.004 0.000 0.301 14 S C -0.343 174.289 174.600 0.053 0.000 1.091 14 S CA -0.761 57.474 58.200 0.057 0.000 1.032 14 S CB 1.034 64.238 63.200 0.006 0.000 1.064 14 S HN 0.321 nan 8.310 nan 0.000 0.508 15 E N 0.731 120.969 120.200 0.064 0.000 2.313 15 E HA 0.459 4.811 4.350 0.004 0.000 0.276 15 E C -0.912 175.687 176.600 -0.001 0.000 1.031 15 E CA -0.042 56.400 56.400 0.069 0.000 0.857 15 E CB 0.500 30.303 29.700 0.172 0.000 1.040 15 E HN 0.580 nan 8.360 nan 0.000 0.408 16 c N 2.318 120.852 118.600 -0.110 0.000 2.802 16 c HA 0.512 5.084 4.570 0.004 0.000 0.307 16 c C -0.396 173.419 174.090 -0.459 0.000 1.222 16 c CA -0.925 55.208 56.329 -0.327 0.000 1.580 16 c CB 1.166 43.347 42.510 -0.548 0.000 2.119 16 c HN 0.708 nan 8.230 nan 0.000 0.479 17 c N 1.923 120.244 118.600 -0.466 0.000 2.273 17 c HA 0.480 5.052 4.570 0.004 0.000 0.328 17 c C 0.661 174.390 174.090 -0.602 0.000 1.275 17 c CA -0.238 55.863 56.329 -0.380 0.000 1.704 17 c CB -0.968 41.466 42.510 -0.126 0.000 2.326 17 c HN 0.914 nan 8.230 nan 0.000 0.517 18 F N 1.105 120.942 119.950 -0.189 0.000 2.717 18 F HA 0.170 4.699 4.527 0.003 0.000 0.297 18 F C 1.590 177.194 175.800 -0.326 0.000 1.113 18 F CA 0.223 58.093 58.000 -0.217 0.000 1.319 18 F CB 0.010 38.936 39.000 -0.123 0.000 1.097 18 F HN 0.596 nan 8.300 nan 0.000 0.595 19 T N -2.911 111.509 114.554 -0.223 0.000 2.900 19 T HA 0.601 4.953 4.350 0.004 0.000 0.303 19 T C -1.293 173.206 174.700 -0.335 0.000 1.142 19 T CA -0.666 61.253 62.100 -0.302 0.000 1.007 19 T CB 2.008 70.819 68.868 -0.095 0.000 1.156 19 T HN -0.148 nan 8.240 nan 0.000 0.490 20 Y N 0.145 120.432 120.300 -0.022 0.000 2.446 20 Y HA 0.638 5.192 4.550 0.006 0.000 0.338 20 Y C 1.204 177.064 175.900 -0.065 0.000 1.055 20 Y CA -1.120 56.954 58.100 -0.043 0.000 1.101 20 Y CB 1.624 40.060 38.460 -0.040 0.000 1.221 20 Y HN 0.870 nan 8.280 nan 0.000 0.460 21 T N 0.557 115.163 114.554 0.087 0.000 2.940 21 T HA 0.082 4.434 4.350 0.004 0.000 0.309 21 T C 1.028 175.687 174.700 -0.068 0.000 1.056 21 T CA 0.466 62.465 62.100 -0.169 0.000 1.137 21 T CB 0.263 68.897 68.868 -0.391 0.000 0.976 21 T HN 0.872 nan 8.240 nan 0.000 0.547 22 T N 2.374 116.826 114.554 -0.170 0.000 3.065 22 T HA 0.184 4.536 4.350 0.004 0.000 0.252 22 T C 0.513 175.232 174.700 0.031 0.000 1.099 22 T CA -0.039 62.054 62.100 -0.012 0.000 1.063 22 T CB -0.403 68.473 68.868 0.012 0.000 0.948 22 T HN 0.767 nan 8.240 nan 0.000 0.506 23 Y N 0.398 120.727 120.300 0.049 0.000 2.457 23 Y HA 0.707 5.256 4.550 -0.000 0.000 0.333 23 Y C -0.084 175.655 175.900 -0.268 0.000 1.119 23 Y CA -1.886 56.167 58.100 -0.079 0.000 1.143 23 Y CB 1.341 39.769 38.460 -0.054 0.000 1.230 23 Y HN -0.222 nan 8.280 nan 0.000 0.469 24 K N 4.300 124.542 120.400 -0.264 0.000 2.234 24 K HA 0.304 4.626 4.320 0.004 0.000 0.277 24 K C -0.907 175.315 176.600 -0.630 0.000 1.038 24 K CA -0.699 54.923 56.287 -1.109 0.000 0.888 24 K CB 0.616 32.362 32.500 -1.256 0.000 1.091 24 K HN 0.698 nan 8.250 nan 0.000 0.467 25 I N 6.146 126.361 120.570 -0.592 0.000 2.533 25 I HA 0.110 4.282 4.170 0.004 0.000 0.284 25 I C -2.018 174.070 176.117 -0.049 0.000 1.109 25 I CA -2.697 58.541 61.300 -0.104 0.000 1.412 25 I CB 0.180 38.278 38.000 0.163 0.000 1.396 25 I HN 0.472 nan 8.210 nan 0.000 0.543 26 P HA 0.009 nan 4.420 nan 0.000 0.261 26 P C 0.793 178.061 177.300 -0.054 0.000 1.183 26 P CA -0.020 63.053 63.100 -0.045 0.000 0.761 26 P CB 0.460 32.116 31.700 -0.074 0.000 0.785 27 R N 4.014 124.432 120.500 -0.136 0.000 2.119 27 R HA -0.236 4.106 4.340 0.004 0.000 0.246 27 R C 1.559 177.685 176.300 -0.289 0.000 1.146 27 R CA 2.027 57.839 56.100 -0.479 0.000 0.962 27 R CB -1.081 28.883 30.300 -0.561 0.000 0.863 27 R HN 0.364 nan 8.270 nan 0.000 0.442 28 Q N -0.113 119.586 119.800 -0.168 0.000 2.500 28 Q HA 0.019 4.361 4.340 0.004 0.000 0.213 28 Q C 0.972 176.923 176.000 -0.082 0.000 0.974 28 Q CA 0.912 56.648 55.803 -0.112 0.000 0.918 28 Q CB 0.112 28.801 28.738 -0.081 0.000 0.980 28 Q HN 0.212 nan 8.270 nan 0.000 0.505 29 R N -0.606 119.847 120.500 -0.078 0.000 2.334 29 R HA 0.230 4.572 4.340 0.004 0.000 0.216 29 R C -0.204 176.086 176.300 -0.016 0.000 0.905 29 R CA -0.157 55.919 56.100 -0.041 0.000 1.064 29 R CB 0.253 30.533 30.300 -0.032 0.000 1.046 29 R HN 0.148 nan 8.270 nan 0.000 0.508 30 I N 0.801 121.341 120.570 -0.050 0.000 2.353 30 I HA 0.126 4.298 4.170 0.004 0.000 0.293 30 I C 1.440 177.574 176.117 0.029 0.000 0.992 30 I CA 0.035 61.331 61.300 -0.006 0.000 1.268 30 I CB 1.280 39.209 38.000 -0.118 0.000 1.387 30 I HN -0.219 nan 8.210 nan 0.000 0.478 31 M N 2.375 122.031 119.600 0.093 0.000 2.615 31 M HA 0.248 4.730 4.480 0.004 0.000 0.262 31 M C 0.053 176.443 176.300 0.148 0.000 1.198 31 M CA 0.776 56.131 55.300 0.093 0.000 1.165 31 M CB -0.413 32.233 32.600 0.077 0.000 1.310 31 M HN 0.569 nan 8.290 nan 0.000 0.494 32 D N -1.150 119.391 120.400 0.236 0.000 2.692 32 D HA 0.424 5.066 4.640 0.004 0.000 0.290 32 D C -1.735 174.811 176.300 0.410 0.000 1.281 32 D CA -0.238 53.916 54.000 0.257 0.000 0.804 32 D CB 1.585 42.479 40.800 0.158 0.000 1.331 32 D HN 0.080 nan 8.370 nan 0.000 0.432 33 Y N -1.099 119.319 120.300 0.197 0.000 2.689 33 Y HA 0.726 5.277 4.550 0.002 0.000 0.333 33 Y C -1.822 174.125 175.900 0.078 0.000 1.208 33 Y CA -1.168 56.962 58.100 0.051 0.000 1.055 33 Y CB 1.016 39.462 38.460 -0.023 0.000 1.304 33 Y HN 0.440 nan 8.280 nan 0.000 0.455 34 Y N -0.837 119.418 120.300 -0.075 0.000 2.624 34 Y HA 0.577 5.129 4.550 0.002 0.000 0.334 34 Y C -1.429 174.486 175.900 0.025 0.000 1.155 34 Y CA -1.548 56.458 58.100 -0.158 0.000 1.046 34 Y CB 1.234 39.606 38.460 -0.146 0.000 1.316 34 Y HN 0.822 nan 8.280 nan 0.000 0.457 35 E N 0.819 121.126 120.200 0.178 0.000 2.277 35 E HA 0.474 4.826 4.350 0.004 0.000 0.274 35 E C -0.509 176.201 176.600 0.184 0.000 1.022 35 E CA -0.745 55.705 56.400 0.082 0.000 0.853 35 E CB 1.734 31.471 29.700 0.062 0.000 1.086 35 E HN 0.751 nan 8.360 nan 0.000 0.397 36 T N 0.634 115.241 114.554 0.089 0.000 2.802 36 T HA 0.018 4.370 4.350 0.004 0.000 0.305 36 T C 0.662 175.400 174.700 0.063 0.000 1.053 36 T CA -0.844 61.323 62.100 0.113 0.000 1.058 36 T CB 0.464 69.342 68.868 0.017 0.000 0.988 36 T HN 0.552 nan 8.240 nan 0.000 0.539 37 N N 1.041 119.768 118.700 0.046 0.000 2.294 37 N HA -0.094 4.648 4.740 0.004 0.000 0.263 37 N C 1.535 177.044 175.510 -0.003 0.000 1.281 37 N CA 0.513 53.572 53.050 0.014 0.000 0.846 37 N CB 0.748 39.234 38.487 -0.003 0.000 1.061 37 N HN 0.824 nan 8.380 nan 0.000 0.478 38 S N 2.935 118.634 115.700 -0.002 0.000 2.500 38 S HA -0.172 4.300 4.470 0.004 0.000 0.239 38 S C 1.308 175.900 174.600 -0.012 0.000 0.989 38 S CA 0.919 59.115 58.200 -0.007 0.000 0.951 38 S CB -0.023 63.174 63.200 -0.004 0.000 0.759 38 S HN 0.688 nan 8.310 nan 0.000 0.523 39 Q N 0.040 119.829 119.800 -0.017 0.000 2.378 39 Q HA 0.135 4.477 4.340 0.004 0.000 0.205 39 Q C 0.510 176.500 176.000 -0.017 0.000 0.954 39 Q CA 0.133 55.925 55.803 -0.019 0.000 0.901 39 Q CB -0.267 28.454 28.738 -0.029 0.000 0.981 39 Q HN 0.570 nan 8.270 nan 0.000 0.483 40 c N 1.136 119.719 118.600 -0.028 0.000 2.702 40 c HA -0.032 4.540 4.570 0.004 0.000 0.411 40 c C 2.219 176.294 174.090 -0.026 0.000 1.286 40 c CA 0.166 56.465 56.329 -0.049 0.000 1.979 40 c CB 0.614 43.059 42.510 -0.109 0.000 2.728 40 c HN 0.552 nan 8.230 nan 0.000 0.652 41 S N 0.809 116.507 115.700 -0.004 0.000 2.428 41 S HA -0.032 4.440 4.470 0.004 0.000 0.230 41 S C 0.321 174.930 174.600 0.014 0.000 1.014 41 S CA 0.913 59.131 58.200 0.031 0.000 0.957 41 S CB -0.062 63.196 63.200 0.096 0.000 0.784 41 S HN 0.804 nan 8.310 nan 0.000 0.499 42 K N 1.821 122.207 120.400 -0.023 0.000 2.316 42 K HA 0.559 4.881 4.320 0.004 0.000 0.251 42 K C -3.059 173.546 176.600 0.007 0.000 0.934 42 K CA -2.550 53.739 56.287 0.005 0.000 0.802 42 K CB 1.596 34.082 32.500 -0.023 0.000 1.171 42 K HN 0.035 nan 8.250 nan 0.000 0.426 43 P HA 0.216 nan 4.420 nan 0.000 0.272 43 P C -0.719 176.619 177.300 0.063 0.000 1.230 43 P CA -0.503 62.608 63.100 0.018 0.000 0.788 43 P CB 0.849 32.539 31.700 -0.017 0.000 0.949 44 G N 0.986 109.777 108.800 -0.014 0.000 2.766 44 G HA2 0.548 4.510 3.960 0.004 0.000 0.297 44 G HA3 0.548 4.510 3.960 0.004 0.000 0.297 44 G C -1.756 173.055 174.900 -0.148 0.000 1.431 44 G CA -0.347 44.742 45.100 -0.019 0.000 1.042 44 G HN 0.321 nan 8.290 nan 0.000 0.542 45 I N 2.283 122.693 120.570 -0.266 0.000 2.362 45 I HA 0.319 4.491 4.170 0.004 0.000 0.289 45 I C -0.025 175.784 176.117 -0.513 0.000 0.994 45 I CA -0.843 60.208 61.300 -0.414 0.000 1.158 45 I CB 1.561 39.206 38.000 -0.592 0.000 1.315 45 I HN 0.110 nan 8.210 nan 0.000 0.451 46 V N 7.161 126.704 119.914 -0.619 0.000 2.406 46 V HA 0.317 4.440 4.120 0.004 0.000 0.272 46 V C -0.147 175.644 176.094 -0.506 0.000 1.043 46 V CA -0.402 61.536 62.300 -0.604 0.000 0.915 46 V CB 0.955 32.261 31.823 -0.861 0.000 0.988 46 V HN 0.312 nan 8.190 nan 0.000 0.466 47 F N 4.824 124.756 119.950 -0.030 0.000 2.399 47 F HA 0.562 5.090 4.527 0.002 0.000 0.334 47 F C 0.292 176.163 175.800 0.118 0.000 1.097 47 F CA -1.018 57.042 58.000 0.099 0.000 1.076 47 F CB 1.332 40.452 39.000 0.199 0.000 1.162 47 F HN 0.201 nan 8.300 nan 0.000 0.495 48 I N 2.789 123.572 120.570 0.356 0.000 2.354 48 I HA 0.192 4.364 4.170 0.004 0.000 0.286 48 I C 0.351 176.594 176.117 0.211 0.000 1.007 48 I CA -0.505 60.948 61.300 0.255 0.000 1.167 48 I CB 0.919 39.050 38.000 0.218 0.000 1.320 48 I HN 0.586 nan 8.210 nan 0.000 0.458 49 T N 2.459 117.120 114.554 0.177 0.000 2.788 49 T HA 0.293 4.645 4.350 0.004 0.000 0.280 49 T C 1.103 175.824 174.700 0.034 0.000 0.984 49 T CA -0.543 61.622 62.100 0.109 0.000 0.972 49 T CB 1.528 70.460 68.868 0.107 0.000 1.039 49 T HN 0.525 nan 8.240 nan 0.000 0.530 50 K N -0.137 120.264 120.400 0.002 0.000 2.280 50 K HA -0.038 4.284 4.320 0.004 0.000 0.202 50 K C 2.299 178.858 176.600 -0.068 0.000 1.047 50 K CA 0.993 57.266 56.287 -0.023 0.000 0.942 50 K CB -0.095 32.389 32.500 -0.026 0.000 0.739 50 K HN 0.501 nan 8.250 nan 0.000 0.457 51 R N -0.439 119.975 120.500 -0.143 0.000 2.313 51 R HA 0.006 4.348 4.340 0.004 0.000 0.199 51 R C 0.944 177.058 176.300 -0.311 0.000 0.958 51 R CA 0.553 56.485 56.100 -0.280 0.000 1.047 51 R CB 0.303 30.306 30.300 -0.495 0.000 0.955 51 R HN 0.349 nan 8.270 nan 0.000 0.481 52 G N 0.917 109.628 108.800 -0.147 0.000 2.143 52 G HA2 -0.291 3.671 3.960 0.004 0.000 0.249 52 G HA3 -0.291 3.671 3.960 0.004 0.000 0.249 52 G C -0.259 174.690 174.900 0.082 0.000 0.981 52 G CA -0.033 45.054 45.100 -0.021 0.000 0.665 52 G HN 0.521 nan 8.290 nan 0.000 0.528 53 H N 0.297 119.428 119.070 0.101 0.000 2.551 53 H HA 0.561 5.123 4.556 0.010 0.000 0.358 53 H C 0.126 175.540 175.328 0.144 0.000 1.151 53 H CA 0.054 56.171 56.048 0.116 0.000 1.374 53 H CB 1.143 30.977 29.762 0.120 0.000 1.473 53 H HN 0.185 nan 8.280 nan 0.000 0.574 54 S N 1.842 117.706 115.700 0.274 0.000 2.437 54 S HA 0.357 4.829 4.470 0.004 0.000 0.305 54 S C -0.695 174.017 174.600 0.186 0.000 1.109 54 S CA -0.804 57.522 58.200 0.209 0.000 1.099 54 S CB 1.156 64.465 63.200 0.182 0.000 1.004 54 S HN 0.295 nan 8.310 nan 0.000 0.475 55 V N 2.501 122.530 119.914 0.192 0.000 2.525 55 V HA 0.278 4.400 4.120 0.004 0.000 0.299 55 V C -0.103 176.066 176.094 0.126 0.000 1.034 55 V CA -0.957 61.464 62.300 0.201 0.000 0.863 55 V CB 1.299 33.326 31.823 0.340 0.000 0.999 55 V HN 0.983 nan 8.190 nan 0.000 0.423 56 c N 4.656 123.304 118.600 0.080 0.000 2.629 56 c HA 0.604 5.176 4.570 0.004 0.000 0.410 56 c C 1.042 175.208 174.090 0.127 0.000 1.339 56 c CA 0.128 56.494 56.329 0.062 0.000 1.810 56 c CB -0.413 42.136 42.510 0.065 0.000 2.549 56 c HN 1.047 nan 8.230 nan 0.000 0.589 57 T N 1.016 115.581 114.554 0.019 0.000 2.896 57 T HA 0.356 4.708 4.350 0.004 0.000 0.297 57 T C -0.778 173.640 174.700 -0.470 0.000 1.108 57 T CA -0.697 61.334 62.100 -0.115 0.000 1.004 57 T CB 1.311 70.049 68.868 -0.216 0.000 1.159 57 T HN 0.545 nan 8.240 nan 0.000 0.499 58 N N 2.094 120.322 118.700 -0.787 0.000 2.408 58 N HA 0.317 5.059 4.740 0.004 0.000 0.257 58 N C -1.841 173.261 175.510 -0.680 0.000 1.064 58 N CA -2.193 50.151 53.050 -1.177 0.000 0.952 58 N CB 1.375 39.234 38.487 -1.046 0.000 1.093 58 N HN 0.337 nan 8.380 nan 0.000 0.490 59 P HA -0.019 nan 4.420 nan 0.000 0.225 59 P C 0.729 177.837 177.300 -0.320 0.000 1.148 59 P CA 0.898 63.765 63.100 -0.388 0.000 0.779 59 P CB 0.370 31.905 31.700 -0.275 0.000 0.780 60 S N -1.253 114.261 115.700 -0.310 0.000 2.522 60 S HA -0.019 4.453 4.470 0.004 0.000 0.227 60 S C 0.676 175.148 174.600 -0.213 0.000 0.986 60 S CA 0.516 58.588 58.200 -0.214 0.000 0.929 60 S CB -0.671 62.432 63.200 -0.163 0.000 0.769 60 S HN 0.206 nan 8.310 nan 0.000 0.529 61 D N 1.490 121.707 120.400 -0.304 0.000 2.350 61 D HA 0.119 4.761 4.640 0.004 0.000 0.249 61 D C 0.932 177.070 176.300 -0.270 0.000 1.119 61 D CA -0.025 53.817 54.000 -0.264 0.000 0.886 61 D CB 0.937 41.510 40.800 -0.379 0.000 1.195 61 D HN 0.069 nan 8.370 nan 0.000 0.437 62 K N 3.319 123.655 120.400 -0.106 0.000 2.032 62 K HA -0.132 4.190 4.320 0.004 0.000 0.209 62 K C 2.082 178.638 176.600 -0.074 0.000 1.048 62 K CA 1.184 57.433 56.287 -0.064 0.000 0.927 62 K CB -0.127 32.383 32.500 0.016 0.000 0.712 62 K HN 0.688 nan 8.250 nan 0.000 0.441 63 W N 0.799 121.993 121.300 -0.176 0.000 2.338 63 W HA -0.187 4.474 4.660 0.001 0.000 0.304 63 W C 1.403 177.652 176.519 -0.450 0.000 1.212 63 W CA 0.794 57.930 57.345 -0.348 0.000 1.264 63 W CB -1.170 28.012 29.460 -0.465 0.000 1.142 63 W HN -0.094 nan 8.180 nan 0.000 0.512 64 V N 2.326 121.633 119.914 -1.012 0.000 2.287 64 V HA -0.358 3.764 4.120 0.004 0.000 0.248 64 V C 2.862 178.779 176.094 -0.295 0.000 1.053 64 V CA 2.763 64.590 62.300 -0.788 0.000 1.027 64 V CB -1.255 30.012 31.823 -0.927 0.000 0.646 64 V HN 0.221 nan 8.190 nan 0.000 0.447 65 Q N -0.517 119.123 119.800 -0.267 0.000 2.084 65 Q HA -0.228 4.114 4.340 0.004 0.000 0.202 65 Q C 2.091 178.062 176.000 -0.049 0.000 0.978 65 Q CA 1.774 57.487 55.803 -0.150 0.000 0.844 65 Q CB -0.258 28.402 28.738 -0.130 0.000 0.898 65 Q HN 0.624 nan 8.270 nan 0.000 0.426 66 D N -0.453 119.950 120.400 0.005 0.000 2.117 66 D HA -0.144 4.498 4.640 0.004 0.000 0.198 66 D C 1.672 178.113 176.300 0.235 0.000 0.982 66 D CA 1.096 55.166 54.000 0.117 0.000 0.828 66 D CB -0.148 40.757 40.800 0.173 0.000 0.967 66 D HN 0.245 nan 8.370 nan 0.000 0.464 67 Y N 0.548 120.858 120.300 0.017 0.000 2.242 67 Y HA -0.086 4.465 4.550 0.003 0.000 0.291 67 Y C 2.290 178.177 175.900 -0.021 0.000 1.137 67 Y CA -0.074 58.029 58.100 0.005 0.000 1.181 67 Y CB -0.554 37.880 38.460 -0.043 0.000 0.989 67 Y HN -0.027 nan 8.280 nan 0.000 0.527 68 I N 0.218 120.826 120.570 0.063 0.000 2.226 68 I HA -0.258 3.914 4.170 0.004 0.000 0.245 68 I C 2.343 178.420 176.117 -0.066 0.000 1.100 68 I CA 1.211 62.383 61.300 -0.215 0.000 1.374 68 I CB -1.185 36.572 38.000 -0.405 0.000 1.057 68 I HN 0.109 nan 8.210 nan 0.000 0.413 69 K N 0.479 120.872 120.400 -0.013 0.000 2.103 69 K HA -0.257 4.065 4.320 0.004 0.000 0.207 69 K C 1.836 178.460 176.600 0.039 0.000 1.048 69 K CA 1.971 58.268 56.287 0.017 0.000 0.930 69 K CB -0.089 32.422 32.500 0.019 0.000 0.716 69 K HN 0.249 nan 8.250 nan 0.000 0.444 70 D N -0.227 120.203 120.400 0.049 0.000 2.117 70 D HA -0.109 4.533 4.640 0.004 0.000 0.198 70 D C 1.697 178.027 176.300 0.051 0.000 0.982 70 D CA 1.271 55.294 54.000 0.038 0.000 0.828 70 D CB 0.165 40.975 40.800 0.017 0.000 0.967 70 D HN 0.187 nan 8.370 nan 0.000 0.464 71 M N -0.440 119.209 119.600 0.081 0.000 2.492 71 M HA 0.053 4.535 4.480 0.004 0.000 0.262 71 M C 1.806 178.219 176.300 0.188 0.000 1.090 71 M CA 0.569 55.960 55.300 0.150 0.000 1.110 71 M CB 0.218 32.972 32.600 0.257 0.000 1.407 71 M HN -0.094 nan 8.290 nan 0.000 0.470 72 K N 0.430 120.919 120.400 0.148 0.000 2.296 72 K HA 0.022 4.344 4.320 0.004 0.000 0.200 72 K C 0.190 176.843 176.600 0.087 0.000 1.048 72 K CA 0.371 56.740 56.287 0.137 0.000 0.966 72 K CB 0.186 32.751 32.500 0.108 0.000 0.754 72 K HN 0.147 nan 8.250 nan 0.000 0.466 73 E N 0.000 120.242 120.200 0.070 0.000 2.725 73 E HA 0.000 4.352 4.350 0.004 0.000 0.291 73 E CA 0.000 56.429 56.400 0.049 0.000 0.976 73 E CB 0.000 29.729 29.700 0.048 0.000 0.812 73 E HN 0.000 nan 8.360 nan 0.000 0.440