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 3i9e_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKEGIHPKLV PARIICGcGN VIETYSTKPE IYVEVcSKcH PFYTGQQRFV DATA SEQUENCE DTEGRVERFQ RRYGDSYRKG R 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.396 176.300 0.159 0.000 0.000 1 M CA 0.000 55.407 55.300 0.178 0.000 0.000 1 M CB 0.000 32.817 32.600 0.361 0.000 0.000 2 K N 1.940 122.419 120.400 0.133 0.000 2.120 2 K HA 0.454 4.774 4.320 0.000 0.000 0.245 2 K C -0.255 176.440 176.600 0.158 0.000 1.024 2 K CA 0.058 56.406 56.287 0.102 0.000 0.906 2 K CB 0.896 33.428 32.500 0.052 0.000 1.051 2 K HN 0.778 nan 8.250 nan 0.000 0.491 3 E N -0.113 120.145 120.200 0.097 0.000 2.391 3 E HA 0.467 4.817 4.350 0.000 0.000 0.255 3 E C -0.700 175.947 176.600 0.078 0.000 1.187 3 E CA 0.854 57.311 56.400 0.095 0.000 0.941 3 E CB 0.505 30.236 29.700 0.052 0.000 1.010 3 E HN 0.707 nan 8.360 nan 0.000 0.458 4 G N 2.545 111.390 108.800 0.074 0.000 3.338 4 G HA2 -0.063 3.897 3.960 0.000 0.000 0.686 4 G HA3 -0.063 3.897 3.960 0.000 0.000 0.686 4 G C -0.671 174.253 174.900 0.040 0.000 1.053 4 G CA -0.632 44.494 45.100 0.043 0.000 0.852 4 G HN 0.841 nan 8.290 nan 0.000 0.545 5 I N 2.932 123.523 120.570 0.036 0.000 4.761 5 I HA -0.188 3.982 4.170 0.000 0.000 0.126 5 I C 0.209 176.349 176.117 0.039 0.000 1.165 5 I CA 1.573 62.886 61.300 0.023 0.000 2.667 5 I CB -1.397 36.592 38.000 -0.018 0.000 1.877 5 I HN 1.048 nan 8.210 nan 0.000 0.326 6 H N 6.807 125.881 119.070 0.006 0.000 3.288 6 H HA 0.280 4.836 4.556 0.000 0.000 0.337 6 H C -2.125 173.208 175.328 0.010 0.000 1.363 6 H CA -1.289 54.763 56.048 0.007 0.000 1.641 6 H CB 1.533 31.299 29.762 0.006 0.000 2.077 6 H HN 0.329 nan 8.280 nan 0.000 0.522 7 P HA -0.055 nan 4.420 nan 0.000 0.261 7 P C 1.207 178.530 177.300 0.039 0.000 1.165 7 P CA 0.115 63.270 63.100 0.092 0.000 0.759 7 P CB 1.549 33.300 31.700 0.086 0.000 0.772 8 K N 3.279 123.691 120.400 0.021 0.000 1.986 8 K HA -0.190 4.130 4.320 0.000 0.000 0.230 8 K C 0.617 177.207 176.600 -0.017 0.000 1.048 8 K CA 1.764 58.049 56.287 -0.004 0.000 1.008 8 K CB -0.395 32.109 32.500 0.006 0.000 0.737 8 K HN 0.559 nan 8.250 nan 0.000 0.447 9 L N -0.366 120.863 121.223 0.012 0.000 2.238 9 L HA -0.122 4.218 4.340 0.000 0.000 0.705 9 L C -1.579 175.325 176.870 0.057 0.000 1.112 9 L CA -0.368 54.492 54.840 0.033 0.000 1.413 9 L CB -0.514 41.551 42.059 0.010 0.000 2.179 9 L HN 0.153 nan 8.230 nan 0.000 0.982 10 V N 6.493 126.439 119.914 0.053 0.000 2.709 10 V HA 0.769 4.889 4.120 0.000 0.000 0.308 10 V C -1.828 174.263 176.094 -0.004 0.000 1.062 10 V CA -1.342 60.984 62.300 0.043 0.000 0.901 10 V CB 2.462 34.292 31.823 0.012 0.000 1.003 10 V HN 0.476 nan 8.190 nan 0.000 0.425 11 P HA 0.339 nan 4.420 nan 0.000 0.269 11 P C -0.539 176.657 177.300 -0.172 0.000 1.205 11 P CA 0.407 63.328 63.100 -0.299 0.000 0.780 11 P CB 0.896 32.303 31.700 -0.488 0.000 0.858 12 A N 0.857 123.569 122.820 -0.179 0.000 2.457 12 A HA 0.540 4.860 4.320 0.000 0.000 0.305 12 A C -0.484 177.047 177.584 -0.088 0.000 1.110 12 A CA -0.804 51.172 52.037 -0.102 0.000 0.616 12 A CB 0.797 19.762 19.000 -0.058 0.000 1.371 12 A HN 0.432 nan 8.150 nan 0.000 0.525 13 R N -0.474 119.994 120.500 -0.052 0.000 2.524 13 R HA 0.833 5.173 4.340 0.000 0.000 0.236 13 R C -0.553 175.739 176.300 -0.013 0.000 1.240 13 R CA -0.326 55.754 56.100 -0.034 0.000 1.111 13 R CB 0.554 30.839 30.300 -0.025 0.000 1.436 13 R HN 1.248 nan 8.270 nan 0.000 0.573 14 I N 0.593 121.167 120.570 0.007 0.000 2.776 14 I HA 0.102 4.272 4.170 0.000 0.000 0.281 14 I C -1.780 174.364 176.117 0.044 0.000 1.620 14 I CA -0.427 60.891 61.300 0.030 0.000 1.172 14 I CB 0.562 38.570 38.000 0.013 0.000 1.593 14 I HN 0.519 nan 8.210 nan 0.000 0.418 15 I N 5.684 126.314 120.570 0.100 0.000 2.969 15 I HA 0.915 5.085 4.170 0.000 0.000 0.307 15 I C -0.035 176.193 176.117 0.185 0.000 1.149 15 I CA -0.285 61.086 61.300 0.119 0.000 1.008 15 I CB 1.036 39.100 38.000 0.108 0.000 1.232 15 I HN 0.945 nan 8.210 nan 0.000 0.435 16 C N 1.002 120.370 119.300 0.113 0.000 2.748 16 C HA 0.387 4.847 4.460 0.000 0.000 0.313 16 C C 1.978 176.988 174.990 0.033 0.000 5.011 16 C CA 0.343 59.394 59.018 0.055 0.000 1.339 16 C CB 0.412 28.082 27.740 -0.117 0.000 5.558 16 C HN 1.072 nan 8.230 nan 0.000 0.378 17 G N 0.924 109.715 108.800 -0.015 0.000 2.532 17 G HA2 -0.052 3.908 3.960 0.000 0.000 0.222 17 G HA3 -0.052 3.908 3.960 0.000 0.000 0.222 17 G C 0.780 175.696 174.900 0.027 0.000 1.102 17 G CA 2.248 47.351 45.100 0.006 0.000 0.742 17 G HN 1.348 nan 8.290 nan 0.000 0.577 18 c N -2.226 116.387 118.600 0.022 0.000 2.451 18 c HA 0.917 5.487 4.570 0.000 0.000 0.102 18 c C 2.101 176.208 174.090 0.027 0.000 2.708 18 c CA 0.347 56.689 56.329 0.022 0.000 1.944 18 c CB 0.969 43.478 42.510 -0.001 0.000 2.859 18 c HN 0.265 nan 8.230 nan 0.000 0.331 19 G N 0.036 108.845 108.800 0.014 0.000 2.463 19 G HA2 0.416 4.376 3.960 0.000 0.000 0.211 19 G HA3 0.416 4.376 3.960 0.000 0.000 0.211 19 G C -0.475 174.435 174.900 0.016 0.000 1.881 19 G CA 0.351 45.461 45.100 0.017 0.000 0.722 19 G HN 0.797 nan 8.290 nan 0.000 0.709 20 N N -0.827 117.873 118.700 0.001 0.000 2.504 20 N HA 0.399 5.139 4.740 0.000 0.000 0.268 20 N C -1.911 173.590 175.510 -0.015 0.000 1.184 20 N CA -0.255 52.794 53.050 -0.002 0.000 0.875 20 N CB 2.295 40.779 38.487 -0.004 0.000 1.630 20 N HN 0.155 nan 8.380 nan 0.000 0.486 21 V N 3.372 123.276 119.914 -0.016 0.000 2.409 21 V HA 0.400 4.520 4.120 0.000 0.000 0.290 21 V C 1.410 177.486 176.094 -0.029 0.000 1.017 21 V CA -0.669 61.618 62.300 -0.021 0.000 0.841 21 V CB 0.811 32.623 31.823 -0.018 0.000 1.003 21 V HN 0.578 nan 8.190 nan 0.000 0.426 22 I N 2.270 122.818 120.570 -0.037 0.000 2.528 22 I HA -0.096 4.074 4.170 0.000 0.000 0.129 22 I C 2.139 178.200 176.117 -0.093 0.000 1.009 22 I CA 1.219 62.479 61.300 -0.067 0.000 1.319 22 I CB -0.442 37.519 38.000 -0.066 0.000 1.133 22 I HN 0.739 nan 8.210 nan 0.000 0.441 23 E N -0.092 120.043 120.200 -0.108 0.000 3.729 23 E HA -0.437 3.913 4.350 0.000 0.000 0.365 23 E C 1.501 177.986 176.600 -0.192 0.000 1.394 23 E CA 3.276 59.614 56.400 -0.104 0.000 1.734 23 E CB -1.728 28.044 29.700 0.120 0.000 1.570 23 E HN 0.856 nan 8.360 nan 0.000 0.306 24 T N -4.477 110.071 114.554 -0.010 0.000 13.179 24 T HA -0.485 3.865 4.350 0.000 0.000 0.419 24 T C 1.057 175.830 174.700 0.122 0.000 1.441 24 T CA 2.756 64.863 62.100 0.012 0.000 2.363 24 T CB -1.637 67.199 68.868 -0.052 0.000 2.812 24 T HN 0.812 nan 8.240 nan 0.000 0.639 25 Y N 2.671 122.969 120.300 -0.003 0.000 3.027 25 Y HA 0.009 4.559 4.550 0.000 0.000 0.195 25 Y C 0.807 176.706 175.900 -0.003 0.000 1.381 25 Y CA 0.951 59.048 58.100 -0.005 0.000 1.015 25 Y CB -2.015 36.441 38.460 -0.006 0.000 1.329 25 Y HN 1.406 nan 8.280 nan 0.000 0.462 26 S N -1.687 114.074 115.700 0.102 0.000 2.546 26 S HA 0.722 5.192 4.470 0.000 0.000 0.272 26 S C 0.130 174.755 174.600 0.042 0.000 1.140 26 S CA -0.550 57.692 58.200 0.070 0.000 0.920 26 S CB 1.906 65.139 63.200 0.055 0.000 1.083 26 S HN 0.561 nan 8.310 nan 0.000 0.476 27 T N -0.711 113.866 114.554 0.039 0.000 2.636 27 T HA 0.192 4.542 4.350 0.000 0.000 0.348 27 T C 0.242 174.954 174.700 0.020 0.000 1.076 27 T CA 0.268 62.384 62.100 0.027 0.000 1.064 27 T CB -0.343 68.543 68.868 0.028 0.000 0.995 27 T HN 1.383 nan 8.240 nan 0.000 0.547 28 K N 0.358 120.767 120.400 0.015 0.000 4.326 28 K HA -0.104 4.216 4.320 0.000 0.000 0.299 28 K C -2.534 174.070 176.600 0.007 0.000 1.005 28 K CA 0.081 56.375 56.287 0.012 0.000 0.935 28 K CB -0.971 31.539 32.500 0.017 0.000 1.551 28 K HN 0.673 nan 8.250 nan 0.000 0.438 29 P HA 0.060 nan 4.420 nan 0.000 0.271 29 P C -0.944 176.351 177.300 -0.008 0.000 1.226 29 P CA 0.761 63.854 63.100 -0.012 0.000 0.765 29 P CB 0.695 32.384 31.700 -0.018 0.000 0.835 30 E N 0.985 121.179 120.200 -0.009 0.000 7.552 30 E HA -0.075 4.275 4.350 0.000 0.000 0.415 30 E C -0.859 175.755 176.600 0.023 0.000 0.495 30 E CA 0.204 56.604 56.400 0.001 0.000 0.933 30 E CB -0.711 28.985 29.700 -0.007 0.000 0.951 30 E HN 0.477 nan 8.360 nan 0.000 0.262 31 I N 2.854 123.451 120.570 0.044 0.000 2.692 31 I HA 0.212 4.382 4.170 0.000 0.000 0.293 31 I C -1.085 175.120 176.117 0.146 0.000 1.200 31 I CA -0.829 60.514 61.300 0.073 0.000 1.036 31 I CB 1.572 39.598 38.000 0.042 0.000 1.258 31 I HN 0.474 nan 8.210 nan 0.000 0.421 32 Y N 7.296 127.589 120.300 -0.012 0.000 2.960 32 Y HA 0.464 5.014 4.550 0.000 0.000 0.343 32 Y C -0.016 175.877 175.900 -0.012 0.000 1.106 32 Y CA -0.827 57.266 58.100 -0.012 0.000 1.221 32 Y CB 0.031 38.486 38.460 -0.009 0.000 1.232 32 Y HN 0.251 nan 8.280 nan 0.000 0.577 33 V N 4.256 124.110 119.914 -0.101 0.000 3.923 33 V HA -0.125 3.995 4.120 0.000 0.000 0.292 33 V C 1.407 177.302 176.094 -0.332 0.000 1.070 33 V CA 0.882 63.081 62.300 -0.169 0.000 1.103 33 V CB 0.504 32.268 31.823 -0.099 0.000 1.175 33 V HN 0.737 nan 8.190 nan 0.000 0.471 34 E N 0.096 120.159 120.200 -0.228 0.000 2.021 34 E HA 0.109 4.459 4.350 0.000 0.000 0.191 34 E C -0.293 176.196 176.600 -0.186 0.000 0.971 34 E CA 0.547 56.813 56.400 -0.223 0.000 0.825 34 E CB 0.083 29.696 29.700 -0.144 0.000 0.788 34 E HN 0.321 nan 8.360 nan 0.000 0.460 35 V N 2.168 121.997 119.914 -0.143 0.000 2.637 35 V HA 0.045 4.165 4.120 0.000 0.000 0.274 35 V C 0.024 176.034 176.094 -0.139 0.000 1.004 35 V CA -1.038 61.192 62.300 -0.116 0.000 0.894 35 V CB 1.053 32.822 31.823 -0.090 0.000 1.046 35 V HN 0.671 nan 8.190 nan 0.000 0.467 36 c N 1.758 120.297 118.600 -0.102 0.000 2.671 36 c HA 0.095 4.665 4.570 0.000 0.000 0.418 36 c C 1.400 175.426 174.090 -0.107 0.000 1.435 36 c CA -0.702 55.573 56.329 -0.090 0.000 1.339 36 c CB -2.972 39.508 42.510 -0.050 0.000 1.515 36 c HN 0.794 nan 8.230 nan 0.000 0.611 37 S N 0.842 116.402 115.700 -0.234 0.000 2.572 37 S HA -0.074 4.396 4.470 0.000 0.000 0.305 37 S C 1.043 175.632 174.600 -0.018 0.000 1.264 37 S CA 0.954 58.913 58.200 -0.401 0.000 1.029 37 S CB 0.043 62.468 63.200 -1.291 0.000 0.734 37 S HN 0.909 nan 8.310 nan 0.000 0.478 38 K N -1.377 119.254 120.400 0.386 0.000 3.529 38 K HA -0.226 4.094 4.320 0.000 0.000 0.313 38 K C 1.167 177.872 176.600 0.175 0.000 1.316 38 K CA 1.063 57.566 56.287 0.361 0.000 0.988 38 K CB -1.913 30.760 32.500 0.288 0.000 1.252 38 K HN 0.695 nan 8.250 nan 0.000 0.438 39 c N -0.313 118.346 118.600 0.098 0.000 2.456 39 c HA 0.037 4.607 4.570 0.000 0.000 0.279 39 c C 1.371 175.463 174.090 0.003 0.000 1.427 39 c CA 1.470 57.789 56.329 -0.017 0.000 1.778 39 c CB -0.963 41.544 42.510 -0.005 0.000 1.842 39 c HN 0.714 nan 8.230 nan 0.000 0.531 40 H N -3.904 115.214 119.070 0.080 0.000 4.349 40 H HA -0.094 4.462 4.556 0.000 0.000 0.118 40 H C -2.522 172.864 175.328 0.096 0.000 0.626 40 H CA -0.329 55.755 56.048 0.060 0.000 1.069 40 H CB -1.667 28.104 29.762 0.015 0.000 0.464 40 H HN 0.276 nan 8.280 nan 0.000 0.740 41 P HA 0.198 nan 4.420 nan 0.000 0.280 41 P C -0.476 177.056 177.300 0.387 0.000 1.300 41 P CA 0.727 63.938 63.100 0.185 0.000 0.785 41 P CB 0.004 31.771 31.700 0.112 0.000 0.874 42 F N 2.355 122.249 119.950 -0.093 0.000 2.183 42 F HA -0.241 4.286 4.527 0.000 0.000 0.318 42 F C 0.552 176.345 175.800 -0.013 0.000 0.783 42 F CA -0.535 57.402 58.000 -0.106 0.000 0.912 42 F CB -1.552 37.477 39.000 0.049 0.000 4.135 42 F HN 0.417 nan 8.300 nan 0.000 0.137 43 Y N 0.800 120.230 120.300 -1.449 0.000 2.362 43 Y HA -0.412 4.138 4.550 0.000 0.000 0.206 43 Y C 1.338 176.851 175.900 -0.646 0.000 1.341 43 Y CA 2.409 59.783 58.100 -1.210 0.000 0.910 43 Y CB -1.350 36.090 38.460 -1.700 0.000 0.696 43 Y HN 0.877 nan 8.280 nan 0.000 0.560 44 T N 0.707 114.845 114.554 -0.692 0.000 2.902 44 T HA 0.313 4.663 4.350 0.000 0.000 0.301 44 T C 0.769 175.287 174.700 -0.303 0.000 1.012 44 T CA 1.117 62.938 62.100 -0.465 0.000 1.151 44 T CB 0.564 69.345 68.868 -0.145 0.000 0.946 44 T HN 0.915 nan 8.240 nan 0.000 0.542 45 G N 3.347 111.952 108.800 -0.325 0.000 2.175 45 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 45 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 45 G C 0.152 174.924 174.900 -0.214 0.000 0.982 45 G CA 0.040 44.974 45.100 -0.277 0.000 0.641 45 G HN 1.149 nan 8.290 nan 0.000 0.527 46 Q N -0.986 118.680 119.800 -0.223 0.000 2.374 46 Q HA -0.294 4.046 4.340 0.000 0.000 0.363 46 Q C 0.839 176.750 176.000 -0.147 0.000 1.274 46 Q CA 1.623 57.341 55.803 -0.141 0.000 1.135 46 Q CB -1.191 27.499 28.738 -0.080 0.000 1.271 46 Q HN 0.753 nan 8.270 nan 0.000 0.304 47 Q N 1.122 120.782 119.800 -0.234 0.000 2.049 47 Q HA -0.162 4.178 4.340 0.000 0.000 0.198 47 Q C 0.923 176.826 176.000 -0.161 0.000 0.971 47 Q CA 1.160 56.804 55.803 -0.264 0.000 0.833 47 Q CB 0.276 28.721 28.738 -0.489 0.000 0.896 47 Q HN 0.677 nan 8.270 nan 0.000 0.434 48 R N -1.610 118.817 120.500 -0.122 0.000 3.621 48 R HA -0.162 4.178 4.340 0.000 0.000 0.410 48 R C 0.005 176.590 176.300 0.474 0.000 0.541 48 R CA 0.970 57.157 56.100 0.145 0.000 1.518 48 R CB -2.517 27.827 30.300 0.074 0.000 2.022 48 R HN 0.560 nan 8.270 nan 0.000 0.356 49 F N 0.321 120.282 119.950 0.019 0.000 2.293 49 F HA -0.025 4.502 4.527 0.000 0.000 0.140 49 F C 0.778 176.589 175.800 0.018 0.000 1.127 49 F CA 0.697 58.710 58.000 0.022 0.000 0.732 49 F CB -1.721 37.298 39.000 0.033 0.000 0.548 49 F HN 0.001 nan 8.300 nan 0.000 0.791 50 V N -0.199 119.829 119.914 0.191 0.000 5.687 50 V HA -0.115 4.005 4.120 0.000 0.000 0.851 50 V C 0.386 176.514 176.094 0.056 0.000 2.503 50 V CA -0.089 62.246 62.300 0.058 0.000 4.074 50 V CB -0.802 31.004 31.823 -0.029 0.000 0.820 50 V HN 0.770 nan 8.190 nan 0.000 0.564 51 D N 2.092 122.541 120.400 0.080 0.000 7.621 51 D HA -0.171 4.469 4.640 0.000 0.000 0.167 51 D C 0.055 176.376 176.300 0.034 0.000 1.247 51 D CA 1.381 55.414 54.000 0.054 0.000 0.865 51 D CB -0.524 40.305 40.800 0.049 0.000 1.601 51 D HN 0.420 nan 8.370 nan 0.000 0.904 52 T N 1.861 116.430 114.554 0.026 0.000 2.922 52 T HA 0.476 4.826 4.350 0.000 0.000 0.285 52 T C -0.578 174.130 174.700 0.012 0.000 1.005 52 T CA -0.457 61.651 62.100 0.012 0.000 1.061 52 T CB 0.891 69.759 68.868 -0.000 0.000 1.007 52 T HN 0.486 nan 8.240 nan 0.000 0.502 53 E N 0.981 121.186 120.200 0.009 0.000 4.236 53 E HA 0.269 4.619 4.350 0.000 0.000 0.367 53 E C -1.181 175.430 176.600 0.018 0.000 1.096 53 E CA -0.450 55.957 56.400 0.012 0.000 0.849 53 E CB 0.091 29.804 29.700 0.022 0.000 1.173 53 E HN 0.932 nan 8.360 nan 0.000 0.561 54 G N 2.544 111.349 108.800 0.009 0.000 2.919 54 G HA2 0.383 4.343 3.960 0.000 0.000 0.303 54 G HA3 0.383 4.343 3.960 0.000 0.000 0.303 54 G C -0.050 174.858 174.900 0.013 0.000 1.611 54 G CA -0.249 44.864 45.100 0.020 0.000 0.876 54 G HN 0.333 nan 8.290 nan 0.000 0.481 55 R N 1.575 122.147 120.500 0.121 0.000 2.435 55 R HA 0.180 4.520 4.340 0.000 0.000 0.276 55 R C 0.037 176.529 176.300 0.321 0.000 0.866 55 R CA 0.259 56.527 56.100 0.279 0.000 1.085 55 R CB 0.850 31.249 30.300 0.165 0.000 1.751 55 R HN 0.333 nan 8.270 nan 0.000 0.463 56 V N 0.604 120.628 119.914 0.184 0.000 3.426 56 V HA 0.086 4.206 4.120 0.000 0.000 0.271 56 V C 1.357 177.519 176.094 0.113 0.000 1.530 56 V CA 0.133 62.505 62.300 0.119 0.000 1.021 56 V CB 1.291 33.160 31.823 0.076 0.000 0.824 56 V HN 0.143 nan 8.190 nan 0.000 0.432 57 E N 2.643 122.916 120.200 0.122 0.000 2.022 57 E HA -0.122 4.228 4.350 0.000 0.000 0.193 57 E C 1.922 178.605 176.600 0.138 0.000 0.969 57 E CA 1.225 57.688 56.400 0.104 0.000 0.834 57 E CB -0.290 29.459 29.700 0.081 0.000 0.798 57 E HN 0.666 nan 8.360 nan 0.000 0.467 58 R N -0.759 119.841 120.500 0.166 0.000 2.334 58 R HA 0.208 4.548 4.340 0.000 0.000 0.216 58 R C 1.682 178.184 176.300 0.337 0.000 0.905 58 R CA 0.082 56.309 56.100 0.212 0.000 1.064 58 R CB -0.130 30.267 30.300 0.162 0.000 1.046 58 R HN 0.025 nan 8.270 nan 0.000 0.508 59 F N 0.753 120.747 119.950 0.074 0.000 2.383 59 F HA 0.275 4.802 4.527 0.000 0.000 0.287 59 F C 1.781 177.547 175.800 -0.056 0.000 1.069 59 F CA 0.518 58.508 58.000 -0.016 0.000 1.402 59 F CB 0.180 39.160 39.000 -0.035 0.000 1.116 59 F HN -0.005 nan 8.300 nan 0.000 0.549 60 Q N 0.441 120.292 119.800 0.085 0.000 1.952 60 Q HA 0.222 4.562 4.340 0.000 0.000 0.417 60 Q C 0.664 176.761 176.000 0.161 0.000 0.963 60 Q CA 0.336 56.141 55.803 0.003 0.000 0.833 60 Q CB -0.291 28.460 28.738 0.021 0.000 2.051 60 Q HN -0.003 nan 8.270 nan 0.000 0.419 61 R N 0.309 120.881 120.500 0.119 0.000 2.893 61 R HA 0.094 4.434 4.340 0.000 0.000 0.279 61 R C 0.153 176.527 176.300 0.124 0.000 1.076 61 R CA 0.657 56.821 56.100 0.107 0.000 1.203 61 R CB 0.157 30.494 30.300 0.061 0.000 1.137 61 R HN 0.437 nan 8.270 nan 0.000 0.541 62 R N 0.530 121.063 120.500 0.055 0.000 3.962 62 R HA -0.308 4.032 4.340 0.000 0.000 0.309 62 R C 0.980 177.298 176.300 0.031 0.000 1.272 62 R CA 1.775 57.886 56.100 0.017 0.000 0.967 62 R CB -1.189 29.127 30.300 0.026 0.000 1.330 62 R HN 0.763 nan 8.270 nan 0.000 0.563 63 Y N -1.971 118.340 120.300 0.019 0.000 2.373 63 Y HA 0.149 4.699 4.550 0.000 0.000 0.293 63 Y C 1.929 177.835 175.900 0.010 0.000 1.129 63 Y CA 1.172 59.295 58.100 0.039 0.000 1.226 63 Y CB -0.693 37.799 38.460 0.054 0.000 1.000 63 Y HN 0.027 nan 8.280 nan 0.000 0.549 64 G N 1.430 109.793 108.800 -0.728 0.000 2.615 64 G HA2 -0.279 3.681 3.960 0.000 0.000 0.213 64 G HA3 -0.279 3.681 3.960 0.000 0.000 0.213 64 G C 0.955 175.636 174.900 -0.366 0.000 1.135 64 G CA 0.765 45.435 45.100 -0.717 0.000 0.772 64 G HN 0.721 nan 8.290 nan 0.000 0.542 65 D N -0.064 120.192 120.400 -0.240 0.000 2.348 65 D HA 0.013 4.653 4.640 0.000 0.000 0.248 65 D C 1.260 177.433 176.300 -0.211 0.000 1.142 65 D CA 1.090 54.993 54.000 -0.162 0.000 0.904 65 D CB -0.158 40.590 40.800 -0.087 0.000 0.901 65 D HN 0.474 nan 8.370 nan 0.000 0.523 66 S N -1.329 114.215 115.700 -0.260 0.000 7.367 66 S HA -0.087 4.383 4.470 0.000 0.000 0.047 66 S C -0.758 173.756 174.600 -0.144 0.000 1.552 66 S CA -0.128 57.877 58.200 -0.324 0.000 0.982 66 S CB -1.084 61.728 63.200 -0.647 0.000 0.712 66 S HN 0.298 nan 8.310 nan 0.000 0.534 67 Y N 3.465 123.838 120.300 0.122 0.000 2.536 67 Y HA 0.967 5.517 4.550 0.000 0.000 0.347 67 Y C 0.733 176.807 175.900 0.290 0.000 1.000 67 Y CA -1.077 57.157 58.100 0.222 0.000 1.051 67 Y CB 0.192 38.733 38.460 0.136 0.000 1.259 67 Y HN 0.926 nan 8.280 nan 0.000 0.468 68 R N 0.583 121.406 120.500 0.538 0.000 1.389 68 R HA 0.231 4.571 4.340 0.000 0.000 0.059 68 R C -0.649 175.821 176.300 0.282 0.000 0.439 68 R CA -0.362 55.955 56.100 0.361 0.000 2.089 68 R CB -0.616 29.803 30.300 0.199 0.000 0.466 68 R HN 0.537 nan 8.270 nan 0.000 0.773 69 K N 0.241 120.779 120.400 0.231 0.000 4.522 69 K HA -0.101 4.219 4.320 0.000 0.000 0.478 69 K C 0.738 177.178 176.600 -0.268 0.000 1.162 69 K CA 0.889 57.193 56.287 0.027 0.000 1.206 69 K CB -1.926 30.570 32.500 -0.005 0.000 1.680 69 K HN 1.063 nan 8.250 nan 0.000 0.407 70 G N 2.424 110.697 108.800 -0.878 0.000 2.651 70 G HA2 -0.414 3.546 3.960 0.000 0.000 0.387 70 G HA3 -0.414 3.546 3.960 0.000 0.000 0.387 70 G C 0.459 174.783 174.900 -0.959 0.000 1.291 70 G CA 1.305 45.345 45.100 -1.767 0.000 0.958 70 G HN 0.694 nan 8.290 nan 0.000 0.549 71 R N 0.000 120.196 120.500 -0.507 0.000 0.000 71 R HA 0.000 4.340 4.340 0.000 0.000 0.000 71 R CA 0.000 55.957 56.100 -0.239 0.000 0.000 71 R CB 0.000 30.205 30.300 -0.158 0.000 0.000 71 R HN 0.000 nan 8.270 nan 0.000 0.000