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 2q8r_1_F DATA FIRST_RESID 1 DATA SEQUENCE GPYHPSEccF TYTTYKIPRQ RIMDYYETNS QcSKPGIVFI TKRGHSVcTN DATA SEQUENCE PSDKWVQDYI KDM 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.160 3.960 0.333 0.000 0.244 1 G C 0.000 174.950 174.900 0.083 0.000 0.946 1 G CA 0.000 45.146 45.100 0.077 0.000 0.502 2 P HA 0.027 nan 4.420 nan 0.000 0.218 2 P C 0.231 177.152 177.300 -0.633 0.000 1.148 2 P CA 1.262 64.133 63.100 -0.381 0.000 0.822 2 P CB -0.033 31.337 31.700 -0.549 0.000 0.784 3 Y N -2.264 118.008 120.300 -0.045 0.000 2.751 3 Y HA 0.184 4.934 4.550 0.332 0.000 0.289 3 Y C 0.832 176.694 175.900 -0.064 0.000 1.110 3 Y CA -1.124 56.928 58.100 -0.080 0.000 1.251 3 Y CB -1.460 36.980 38.460 -0.035 0.000 1.178 3 Y HN 0.118 nan 8.280 nan 0.000 0.540 4 H N 0.090 119.187 119.070 0.045 0.000 2.707 4 H HA 0.375 5.130 4.556 0.332 0.000 0.359 4 H C -2.301 173.044 175.328 0.029 0.000 1.113 4 H CA -2.437 53.629 56.048 0.030 0.000 1.422 4 H CB 0.059 29.815 29.762 -0.010 0.000 1.443 4 H HN 0.028 nan 8.280 nan 0.000 0.591 5 P HA 0.203 nan 4.420 nan 0.000 0.274 5 P C -0.741 176.693 177.300 0.223 0.000 1.246 5 P CA -0.707 62.478 63.100 0.141 0.000 0.795 5 P CB 1.095 32.862 31.700 0.111 0.000 1.006 6 S N 0.002 115.778 115.700 0.127 0.000 2.513 6 S HA 0.290 4.960 4.470 0.333 0.000 0.299 6 S C -0.697 173.953 174.600 0.083 0.000 1.087 6 S CA -0.588 57.677 58.200 0.108 0.000 1.012 6 S CB 1.034 64.278 63.200 0.073 0.000 1.044 6 S HN 0.341 nan 8.310 nan 0.000 0.485 7 E N 1.351 121.596 120.200 0.075 0.000 2.324 7 E HA 0.287 4.837 4.350 0.333 0.000 0.271 7 E C -0.844 175.796 176.600 0.066 0.000 1.028 7 E CA 0.084 56.547 56.400 0.105 0.000 0.890 7 E CB 0.248 30.061 29.700 0.189 0.000 1.004 7 E HN 0.430 nan 8.360 nan 0.000 0.431 8 c N 3.079 121.667 118.600 -0.019 0.000 2.561 8 c HA 0.486 5.255 4.570 0.333 0.000 0.319 8 c C 0.013 173.833 174.090 -0.451 0.000 1.198 8 c CA -0.940 55.247 56.329 -0.236 0.000 1.665 8 c CB 0.975 43.280 42.510 -0.341 0.000 2.258 8 c HN 0.751 nan 8.230 nan 0.000 0.493 9 c N 1.911 120.197 118.600 -0.523 0.000 2.350 9 c HA 0.542 5.312 4.570 0.333 0.000 0.348 9 c C 0.675 174.235 174.090 -0.884 0.000 1.260 9 c CA -0.100 55.929 56.329 -0.499 0.000 1.966 9 c CB -0.527 41.840 42.510 -0.237 0.000 2.380 9 c HN 0.932 nan 8.230 nan 0.000 0.535 10 F N 0.410 120.235 119.950 -0.209 0.000 2.581 10 F HA 0.182 4.911 4.527 0.337 0.000 0.278 10 F C 1.344 176.938 175.800 -0.344 0.000 1.000 10 F CA 0.263 58.122 58.000 -0.235 0.000 1.230 10 F CB -0.295 38.635 39.000 -0.116 0.000 1.008 10 F HN 0.371 nan 8.300 nan 0.000 0.695 11 T N 1.385 115.874 114.554 -0.108 0.000 2.791 11 T HA 0.411 4.960 4.350 0.333 0.000 0.288 11 T C -1.070 173.554 174.700 -0.127 0.000 0.999 11 T CA -0.321 61.706 62.100 -0.121 0.000 0.952 11 T CB 0.584 69.462 68.868 0.016 0.000 0.938 11 T HN -0.206 nan 8.240 nan 0.000 0.444 12 Y N 1.286 121.608 120.300 0.036 0.000 2.300 12 Y HA 0.361 5.086 4.550 0.291 0.000 0.328 12 Y C 1.603 177.513 175.900 0.016 0.000 1.270 12 Y CA -0.643 57.465 58.100 0.013 0.000 1.352 12 Y CB 0.290 38.751 38.460 0.002 0.000 1.286 12 Y HN 0.474 nan 8.280 nan 0.000 0.536 13 T N 0.480 115.140 114.554 0.178 0.000 2.946 13 T HA 0.007 4.557 4.350 0.333 0.000 0.312 13 T C 1.041 175.761 174.700 0.032 0.000 1.066 13 T CA 0.526 62.620 62.100 -0.009 0.000 1.138 13 T CB 0.111 68.838 68.868 -0.236 0.000 1.014 13 T HN 0.861 nan 8.240 nan 0.000 0.544 14 T N 2.183 116.762 114.554 0.043 0.000 3.105 14 T HA 0.260 4.810 4.350 0.333 0.000 0.253 14 T C -0.045 174.742 174.700 0.145 0.000 1.047 14 T CA -0.294 61.875 62.100 0.117 0.000 0.944 14 T CB -0.492 68.469 68.868 0.154 0.000 1.016 14 T HN 0.722 nan 8.240 nan 0.000 0.544 15 Y N -0.882 119.435 120.300 0.029 0.000 2.524 15 Y HA 0.673 5.511 4.550 0.481 0.000 0.347 15 Y C -0.499 175.288 175.900 -0.188 0.000 1.005 15 Y CA -2.169 55.890 58.100 -0.069 0.000 1.025 15 Y CB 1.399 39.820 38.460 -0.065 0.000 1.275 15 Y HN -0.130 nan 8.280 nan 0.000 0.460 16 K N 3.844 124.045 120.400 -0.331 0.000 2.383 16 K HA 0.326 4.846 4.320 0.333 0.000 0.286 16 K C -0.757 175.582 176.600 -0.436 0.000 1.051 16 K CA -0.213 55.504 56.287 -0.950 0.000 0.974 16 K CB 0.216 32.085 32.500 -1.052 0.000 0.968 16 K HN 0.821 nan 8.250 nan 0.000 0.475 17 I N 7.878 128.163 120.570 -0.475 0.000 2.587 17 I HA 0.029 4.399 4.170 0.333 0.000 0.284 17 I C -1.879 174.267 176.117 0.048 0.000 1.134 17 I CA -1.968 59.356 61.300 0.040 0.000 1.410 17 I CB 0.490 38.581 38.000 0.152 0.000 1.392 17 I HN 0.486 nan 8.210 nan 0.000 0.545 18 P HA -0.024 nan 4.420 nan 0.000 0.262 18 P C 0.384 177.670 177.300 -0.024 0.000 1.182 18 P CA -0.153 62.957 63.100 0.017 0.000 0.761 18 P CB 0.561 32.260 31.700 -0.001 0.000 0.795 19 R N 4.864 125.297 120.500 -0.112 0.000 2.091 19 R HA -0.228 4.311 4.340 0.333 0.000 0.238 19 R C 1.989 178.144 176.300 -0.241 0.000 1.136 19 R CA 2.184 58.044 56.100 -0.400 0.000 0.959 19 R CB -0.993 29.000 30.300 -0.512 0.000 0.856 19 R HN 0.592 nan 8.270 nan 0.000 0.437 20 Q N -0.586 119.137 119.800 -0.128 0.000 2.364 20 Q HA -0.168 4.372 4.340 0.333 0.000 0.209 20 Q C 1.858 177.835 176.000 -0.038 0.000 0.977 20 Q CA 1.388 57.146 55.803 -0.076 0.000 0.885 20 Q CB -0.288 28.421 28.738 -0.048 0.000 0.941 20 Q HN 0.325 nan 8.270 nan 0.000 0.464 21 R N 0.413 120.899 120.500 -0.023 0.000 2.193 21 R HA 0.183 4.723 4.340 0.333 0.000 0.213 21 R C 0.221 176.549 176.300 0.047 0.000 1.055 21 R CA 0.138 56.255 56.100 0.027 0.000 0.995 21 R CB 0.210 30.545 30.300 0.058 0.000 0.893 21 R HN 0.251 nan 8.270 nan 0.000 0.459 22 I N 1.267 121.841 120.570 0.007 0.000 2.365 22 I HA 0.026 4.396 4.170 0.333 0.000 0.291 22 I C 0.920 177.082 176.117 0.074 0.000 1.004 22 I CA -0.301 61.033 61.300 0.057 0.000 1.311 22 I CB 1.770 39.754 38.000 -0.027 0.000 1.401 22 I HN 0.075 nan 8.210 nan 0.000 0.491 23 M N 2.850 122.527 119.600 0.128 0.000 2.571 23 M HA 0.264 4.944 4.480 0.333 0.000 0.259 23 M C -0.030 176.362 176.300 0.152 0.000 1.205 23 M CA 0.657 56.024 55.300 0.112 0.000 1.138 23 M CB -0.500 32.155 32.600 0.093 0.000 1.329 23 M HN 0.547 nan 8.290 nan 0.000 0.503 24 D N -0.884 119.651 120.400 0.225 0.000 2.692 24 D HA 0.433 5.273 4.640 0.333 0.000 0.290 24 D C -1.741 174.785 176.300 0.376 0.000 1.281 24 D CA -0.248 53.902 54.000 0.249 0.000 0.804 24 D CB 1.467 42.351 40.800 0.140 0.000 1.331 24 D HN 0.072 nan 8.370 nan 0.000 0.432 25 Y N -1.079 119.299 120.300 0.129 0.000 2.638 25 Y HA 0.715 5.456 4.550 0.319 0.000 0.335 25 Y C -1.791 174.122 175.900 0.021 0.000 1.155 25 Y CA -1.191 56.887 58.100 -0.038 0.000 1.046 25 Y CB 1.018 39.351 38.460 -0.211 0.000 1.303 25 Y HN 0.440 nan 8.280 nan 0.000 0.460 26 Y N -0.827 119.341 120.300 -0.221 0.000 2.615 26 Y HA 0.649 5.428 4.550 0.382 0.000 0.341 26 Y C -1.275 174.581 175.900 -0.073 0.000 1.089 26 Y CA -1.637 56.293 58.100 -0.283 0.000 1.049 26 Y CB 1.729 40.068 38.460 -0.201 0.000 1.296 26 Y HN 0.865 nan 8.280 nan 0.000 0.470 27 E N 1.699 121.986 120.200 0.144 0.000 2.197 27 E HA 0.349 4.899 4.350 0.333 0.000 0.281 27 E C -0.577 176.135 176.600 0.186 0.000 0.995 27 E CA -0.780 55.675 56.400 0.090 0.000 0.808 27 E CB 1.162 30.906 29.700 0.074 0.000 1.093 27 E HN 0.815 nan 8.360 nan 0.000 0.394 28 T N 2.212 116.829 114.554 0.106 0.000 2.898 28 T HA 0.053 4.603 4.350 0.333 0.000 0.301 28 T C 0.604 175.343 174.700 0.066 0.000 1.049 28 T CA -0.898 61.282 62.100 0.133 0.000 1.095 28 T CB 0.692 69.585 68.868 0.042 0.000 0.976 28 T HN 0.435 nan 8.240 nan 0.000 0.539 29 N N 1.429 120.163 118.700 0.055 0.000 2.292 29 N HA -0.099 4.841 4.740 0.333 0.000 0.258 29 N C 1.557 177.072 175.510 0.009 0.000 1.261 29 N CA 0.672 53.738 53.050 0.026 0.000 0.845 29 N CB 0.776 39.277 38.487 0.024 0.000 1.064 29 N HN 0.836 nan 8.380 nan 0.000 0.471 30 S N 3.032 118.735 115.700 0.006 0.000 2.465 30 S HA -0.202 4.468 4.470 0.333 0.000 0.241 30 S C 1.345 175.944 174.600 -0.001 0.000 1.000 30 S CA 1.017 59.217 58.200 -0.000 0.000 0.964 30 S CB -0.154 63.046 63.200 -0.000 0.000 0.763 30 S HN 0.736 nan 8.310 nan 0.000 0.512 31 Q N 0.150 119.950 119.800 0.001 0.000 2.291 31 Q HA 0.069 4.609 4.340 0.333 0.000 0.205 31 Q C 0.662 176.666 176.000 0.007 0.000 0.970 31 Q CA 0.398 56.203 55.803 0.004 0.000 0.876 31 Q CB -0.442 28.298 28.738 0.003 0.000 0.935 31 Q HN 0.591 nan 8.270 nan 0.000 0.455 32 c N 0.971 119.567 118.600 -0.006 0.000 2.702 32 c HA -0.036 4.733 4.570 0.333 0.000 0.411 32 c C 2.265 176.343 174.090 -0.019 0.000 1.286 32 c CA 0.195 56.506 56.329 -0.030 0.000 1.979 32 c CB 0.579 43.033 42.510 -0.093 0.000 2.728 32 c HN 0.555 nan 8.230 nan 0.000 0.652 33 S N 0.871 116.568 115.700 -0.005 0.000 2.428 33 S HA -0.034 4.636 4.470 0.333 0.000 0.230 33 S C 0.336 174.939 174.600 0.006 0.000 1.014 33 S CA 0.905 59.124 58.200 0.031 0.000 0.957 33 S CB -0.120 63.146 63.200 0.110 0.000 0.784 33 S HN 0.820 nan 8.310 nan 0.000 0.499 34 K N 1.615 121.984 120.400 -0.050 0.000 2.318 34 K HA 0.575 5.095 4.320 0.333 0.000 0.249 34 K C -3.134 173.460 176.600 -0.011 0.000 0.942 34 K CA -2.504 53.772 56.287 -0.020 0.000 0.808 34 K CB 1.426 33.885 32.500 -0.067 0.000 1.189 34 K HN 0.035 nan 8.250 nan 0.000 0.428 35 P HA 0.228 nan 4.420 nan 0.000 0.272 35 P C -0.678 176.656 177.300 0.057 0.000 1.230 35 P CA -0.449 62.661 63.100 0.016 0.000 0.788 35 P CB 0.804 32.499 31.700 -0.008 0.000 0.949 36 G N 1.019 109.816 108.800 -0.005 0.000 2.768 36 G HA2 0.535 4.695 3.960 0.333 0.000 0.297 36 G HA3 0.535 4.695 3.960 0.333 0.000 0.297 36 G C -1.820 173.007 174.900 -0.123 0.000 1.430 36 G CA -0.328 44.768 45.100 -0.007 0.000 1.030 36 G HN 0.308 nan 8.290 nan 0.000 0.553 37 I N 2.144 122.582 120.570 -0.220 0.000 2.362 37 I HA 0.345 4.714 4.170 0.333 0.000 0.289 37 I C -0.114 175.705 176.117 -0.496 0.000 0.994 37 I CA -0.922 60.147 61.300 -0.386 0.000 1.158 37 I CB 1.537 39.221 38.000 -0.527 0.000 1.315 37 I HN 0.118 nan 8.210 nan 0.000 0.451 38 V N 7.352 126.881 119.914 -0.642 0.000 2.350 38 V HA 0.330 4.650 4.120 0.333 0.000 0.276 38 V C -0.151 175.616 176.094 -0.545 0.000 1.028 38 V CA -0.472 61.461 62.300 -0.613 0.000 0.860 38 V CB 0.929 32.179 31.823 -0.954 0.000 0.990 38 V HN 0.319 nan 8.190 nan 0.000 0.453 39 F N 5.049 124.973 119.950 -0.043 0.000 2.394 39 F HA 0.545 5.118 4.527 0.077 0.000 0.340 39 F C 0.412 176.264 175.800 0.087 0.000 1.105 39 F CA -0.591 57.456 58.000 0.078 0.000 1.124 39 F CB 1.034 40.129 39.000 0.158 0.000 1.145 39 F HN 0.261 nan 8.300 nan 0.000 0.505 40 I N 2.629 123.389 120.570 0.316 0.000 2.339 40 I HA 0.245 4.614 4.170 0.333 0.000 0.290 40 I C 0.282 176.535 176.117 0.227 0.000 0.994 40 I CA -0.579 60.861 61.300 0.235 0.000 1.191 40 I CB 1.441 39.558 38.000 0.195 0.000 1.343 40 I HN 0.650 nan 8.210 nan 0.000 0.458 41 T N 1.845 116.526 114.554 0.213 0.000 2.847 41 T HA 0.295 4.845 4.350 0.333 0.000 0.279 41 T C 0.977 175.757 174.700 0.132 0.000 0.984 41 T CA -0.690 61.520 62.100 0.183 0.000 0.988 41 T CB 1.280 70.280 68.868 0.220 0.000 1.040 41 T HN 0.554 nan 8.240 nan 0.000 0.528 42 K N -0.027 120.437 120.400 0.106 0.000 2.211 42 K HA -0.096 4.424 4.320 0.333 0.000 0.204 42 K C 2.107 178.745 176.600 0.064 0.000 1.047 42 K CA 1.089 57.421 56.287 0.074 0.000 0.935 42 K CB -0.139 32.396 32.500 0.059 0.000 0.728 42 K HN 0.452 nan 8.250 nan 0.000 0.452 43 R N 0.153 120.708 120.500 0.091 0.000 2.320 43 R HA 0.015 4.555 4.340 0.333 0.000 0.211 43 R C 0.512 176.771 176.300 -0.068 0.000 0.931 43 R CA 0.713 56.850 56.100 0.062 0.000 1.071 43 R CB -0.011 30.398 30.300 0.182 0.000 1.025 43 R HN 0.316 nan 8.270 nan 0.000 0.495 44 G N 0.077 108.862 108.800 -0.025 0.000 2.143 44 G HA2 -0.264 3.896 3.960 0.333 0.000 0.248 44 G HA3 -0.264 3.896 3.960 0.333 0.000 0.248 44 G C -0.503 174.313 174.900 -0.140 0.000 0.991 44 G CA 0.143 45.200 45.100 -0.073 0.000 0.689 44 G HN 0.449 nan 8.290 nan 0.000 0.522 45 H N 0.399 119.529 119.070 0.100 0.000 2.525 45 H HA 0.533 5.284 4.556 0.324 0.000 0.339 45 H C -0.039 175.368 175.328 0.133 0.000 1.109 45 H CA 0.313 56.429 56.048 0.112 0.000 1.352 45 H CB 1.584 31.417 29.762 0.118 0.000 1.461 45 H HN 0.164 nan 8.280 nan 0.000 0.533 46 S N 2.149 117.996 115.700 0.244 0.000 2.462 46 S HA 0.356 5.026 4.470 0.333 0.000 0.294 46 S C -0.108 174.601 174.600 0.181 0.000 1.144 46 S CA -0.760 57.553 58.200 0.188 0.000 1.088 46 S CB 1.196 64.492 63.200 0.161 0.000 1.009 46 S HN 0.299 nan 8.310 nan 0.000 0.484 47 V N 2.854 122.870 119.914 0.170 0.000 2.443 47 V HA 0.263 4.583 4.120 0.333 0.000 0.293 47 V C -0.050 176.114 176.094 0.117 0.000 1.021 47 V CA -0.914 61.486 62.300 0.166 0.000 0.848 47 V CB 1.184 33.137 31.823 0.216 0.000 0.998 47 V HN 0.996 nan 8.190 nan 0.000 0.424 48 c N 4.664 123.316 118.600 0.087 0.000 2.637 48 c HA 0.601 5.370 4.570 0.333 0.000 0.418 48 c C 1.079 175.275 174.090 0.178 0.000 1.319 48 c CA 0.091 56.470 56.329 0.083 0.000 1.949 48 c CB -0.182 42.370 42.510 0.071 0.000 2.639 48 c HN 1.034 nan 8.230 nan 0.000 0.594 49 T N 0.805 115.420 114.554 0.102 0.000 2.883 49 T HA 0.376 4.926 4.350 0.333 0.000 0.296 49 T C -0.777 173.718 174.700 -0.342 0.000 1.117 49 T CA -0.701 61.374 62.100 -0.042 0.000 1.006 49 T CB 1.340 70.136 68.868 -0.120 0.000 1.191 49 T HN 0.548 nan 8.240 nan 0.000 0.508 50 N N 1.782 120.041 118.700 -0.735 0.000 2.414 50 N HA 0.351 5.290 4.740 0.333 0.000 0.256 50 N C -1.861 173.326 175.510 -0.538 0.000 1.029 50 N CA -2.301 50.203 53.050 -0.911 0.000 0.948 50 N CB 1.371 39.234 38.487 -1.040 0.000 1.102 50 N HN 0.316 nan 8.380 nan 0.000 0.496 51 P HA -0.111 nan 4.420 nan 0.000 0.221 51 P C 1.114 178.249 177.300 -0.276 0.000 1.145 51 P CA 1.029 63.946 63.100 -0.306 0.000 0.795 51 P CB 0.156 31.733 31.700 -0.205 0.000 0.775 52 S N -2.218 113.323 115.700 -0.264 0.000 2.481 52 S HA -0.061 4.609 4.470 0.333 0.000 0.231 52 S C 0.732 175.199 174.600 -0.221 0.000 0.996 52 S CA 0.305 58.383 58.200 -0.202 0.000 0.942 52 S CB -1.005 62.100 63.200 -0.158 0.000 0.768 52 S HN 0.016 nan 8.310 nan 0.000 0.520 53 D N 2.308 122.515 120.400 -0.322 0.000 2.383 53 D HA 0.227 5.067 4.640 0.333 0.000 0.252 53 D C 0.889 176.981 176.300 -0.346 0.000 1.166 53 D CA 0.012 53.807 54.000 -0.342 0.000 0.879 53 D CB 1.116 41.593 40.800 -0.538 0.000 1.164 53 D HN 0.291 nan 8.370 nan 0.000 0.462 54 K N 2.517 122.813 120.400 -0.173 0.000 2.074 54 K HA -0.164 4.356 4.320 0.333 0.000 0.209 54 K C 2.169 178.701 176.600 -0.113 0.000 1.048 54 K CA 1.239 57.463 56.287 -0.106 0.000 0.926 54 K CB -0.081 32.406 32.500 -0.022 0.000 0.713 54 K HN 0.682 nan 8.250 nan 0.000 0.444 55 W N 0.822 122.005 121.300 -0.195 0.000 2.374 55 W HA -0.137 4.613 4.660 0.149 0.000 0.288 55 W C 1.354 177.592 176.519 -0.469 0.000 1.218 55 W CA 0.531 57.668 57.345 -0.348 0.000 1.245 55 W CB -0.988 28.213 29.460 -0.432 0.000 1.126 55 W HN -0.197 nan 8.180 nan 0.000 0.545 56 V N 2.301 121.586 119.914 -1.048 0.000 2.295 56 V HA -0.321 3.999 4.120 0.333 0.000 0.246 56 V C 2.983 178.910 176.094 -0.280 0.000 1.049 56 V CA 2.321 64.140 62.300 -0.802 0.000 1.024 56 V CB -1.001 30.298 31.823 -0.872 0.000 0.648 56 V HN 0.110 nan 8.190 nan 0.000 0.447 57 Q N -0.289 119.353 119.800 -0.263 0.000 2.124 57 Q HA -0.199 4.341 4.340 0.333 0.000 0.202 57 Q C 2.048 178.018 176.000 -0.050 0.000 0.977 57 Q CA 1.568 57.285 55.803 -0.143 0.000 0.850 57 Q CB -0.613 28.048 28.738 -0.129 0.000 0.901 57 Q HN 0.631 nan 8.270 nan 0.000 0.429 58 D N -0.436 119.957 120.400 -0.012 0.000 2.117 58 D HA -0.149 4.691 4.640 0.333 0.000 0.197 58 D C 1.848 178.272 176.300 0.207 0.000 0.987 58 D CA 0.925 54.979 54.000 0.090 0.000 0.829 58 D CB -0.216 40.660 40.800 0.127 0.000 0.961 58 D HN 0.236 nan 8.370 nan 0.000 0.460 59 Y N 0.960 121.261 120.300 0.001 0.000 2.145 59 Y HA -0.066 4.667 4.550 0.304 0.000 0.286 59 Y C 2.506 178.392 175.900 -0.024 0.000 1.145 59 Y CA 0.002 58.095 58.100 -0.012 0.000 1.148 59 Y CB -0.880 37.526 38.460 -0.089 0.000 0.981 59 Y HN -0.015 nan 8.280 nan 0.000 0.507 60 I N -0.055 120.559 120.570 0.073 0.000 2.163 60 I HA -0.368 4.002 4.170 0.333 0.000 0.243 60 I C 2.559 178.639 176.117 -0.062 0.000 1.085 60 I CA 1.742 62.910 61.300 -0.220 0.000 1.347 60 I CB -0.359 37.392 38.000 -0.414 0.000 1.044 60 I HN 0.103 nan 8.210 nan 0.000 0.408 61 K N 0.771 121.167 120.400 -0.007 0.000 2.026 61 K HA -0.284 4.235 4.320 0.333 0.000 0.208 61 K C 1.841 178.465 176.600 0.041 0.000 1.048 61 K CA 2.233 58.534 56.287 0.022 0.000 0.929 61 K CB -0.161 32.352 32.500 0.022 0.000 0.713 61 K HN 0.179 nan 8.250 nan 0.000 0.439 62 D N -0.099 120.329 120.400 0.048 0.000 2.144 62 D HA -0.115 4.724 4.640 0.333 0.000 0.199 62 D C 0.739 177.063 176.300 0.040 0.000 0.984 62 D CA 1.115 55.136 54.000 0.035 0.000 0.834 62 D CB 0.126 40.936 40.800 0.018 0.000 0.955 62 D HN 0.190 nan 8.370 nan 0.000 0.465 63 M N 0.000 119.638 119.600 0.064 0.000 2.572 63 M HA 0.000 4.680 4.480 0.333 0.000 0.227 63 M CA 0.000 55.368 55.300 0.114 0.000 0.988 63 M CB 0.000 32.718 32.600 0.196 0.000 1.302 63 M HN 0.000 nan 8.290 nan 0.000 0.411