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_E DATA FIRST_RESID 1 DATA SEQUENCE GPYHPSEccF TYTTYKIPRQ RIMDYYETNS QcSKPGIVFI TKRGHSVcTN DATA SEQUENCE PSDKWVQDYI KDMKEN 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 3.947 3.960 -0.021 0.000 0.244 1 G C 0.000 174.870 174.900 -0.050 0.000 0.946 1 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 2 P HA 0.140 nan 4.420 nan 0.000 0.245 2 P C -0.066 176.931 177.300 -0.505 0.000 1.206 2 P CA 0.608 63.442 63.100 -0.444 0.000 0.781 2 P CB 0.106 31.444 31.700 -0.604 0.000 0.994 3 Y N -0.429 119.846 120.300 -0.041 0.000 2.555 3 Y HA 0.155 4.693 4.550 -0.021 0.000 0.259 3 Y C 1.169 177.029 175.900 -0.066 0.000 1.179 3 Y CA -1.466 56.592 58.100 -0.070 0.000 1.230 3 Y CB -1.564 36.883 38.460 -0.021 0.000 1.146 3 Y HN 0.154 nan 8.280 nan 0.000 0.526 4 H N 0.483 119.593 119.070 0.067 0.000 2.771 4 H HA 0.352 4.901 4.556 -0.011 0.000 0.364 4 H C -2.230 173.126 175.328 0.048 0.000 1.133 4 H CA -2.131 53.945 56.048 0.047 0.000 1.423 4 H CB -0.069 29.695 29.762 0.002 0.000 1.425 4 H HN -0.033 nan 8.280 nan 0.000 0.606 5 P HA 0.190 nan 4.420 nan 0.000 0.274 5 P C -0.744 176.659 177.300 0.172 0.000 1.256 5 P CA -0.723 62.433 63.100 0.093 0.000 0.795 5 P CB 1.166 32.928 31.700 0.103 0.000 1.038 6 S N 0.127 115.887 115.700 0.100 0.000 2.503 6 S HA 0.244 4.701 4.470 -0.021 0.000 0.301 6 S C -0.388 174.271 174.600 0.099 0.000 1.087 6 S CA -0.685 57.584 58.200 0.114 0.000 1.042 6 S CB 1.087 64.328 63.200 0.068 0.000 1.043 6 S HN 0.348 nan 8.310 nan 0.000 0.489 7 E N 1.295 121.564 120.200 0.115 0.000 2.344 7 E HA 0.202 4.539 4.350 -0.021 0.000 0.270 7 E C -0.691 175.946 176.600 0.061 0.000 1.021 7 E CA 0.100 56.574 56.400 0.122 0.000 0.887 7 E CB 0.527 30.361 29.700 0.224 0.000 0.997 7 E HN 0.480 nan 8.360 nan 0.000 0.429 8 c N 2.819 121.395 118.600 -0.041 0.000 2.561 8 c HA 0.425 4.983 4.570 -0.021 0.000 0.319 8 c C 0.277 174.113 174.090 -0.422 0.000 1.198 8 c CA -0.821 55.363 56.329 -0.243 0.000 1.665 8 c CB 1.310 43.602 42.510 -0.365 0.000 2.258 8 c HN 0.733 nan 8.230 nan 0.000 0.493 9 c N 1.952 120.279 118.600 -0.453 0.000 2.330 9 c HA 0.504 5.061 4.570 -0.021 0.000 0.344 9 c C 0.736 174.383 174.090 -0.739 0.000 1.273 9 c CA -0.193 55.877 56.329 -0.431 0.000 1.879 9 c CB -0.572 41.838 42.510 -0.167 0.000 2.376 9 c HN 0.925 nan 8.230 nan 0.000 0.534 10 F N 0.714 120.567 119.950 -0.162 0.000 2.592 10 F HA 0.166 4.680 4.527 -0.022 0.000 0.280 10 F C 1.588 177.214 175.800 -0.290 0.000 1.083 10 F CA 0.301 58.186 58.000 -0.191 0.000 1.365 10 F CB -0.204 38.738 39.000 -0.097 0.000 1.100 10 F HN 0.560 nan 8.300 nan 0.000 0.633 11 T N -1.814 112.677 114.554 -0.104 0.000 2.881 11 T HA 0.573 4.910 4.350 -0.021 0.000 0.290 11 T C -1.161 173.465 174.700 -0.123 0.000 1.000 11 T CA -0.585 61.429 62.100 -0.144 0.000 0.978 11 T CB 1.374 70.246 68.868 0.006 0.000 0.997 11 T HN -0.115 nan 8.240 nan 0.000 0.443 12 Y N 0.844 121.179 120.300 0.058 0.000 2.376 12 Y HA 0.592 5.128 4.550 -0.023 0.000 0.325 12 Y C 1.364 177.315 175.900 0.085 0.000 1.199 12 Y CA -1.001 57.137 58.100 0.063 0.000 1.206 12 Y CB 1.301 39.784 38.460 0.040 0.000 1.229 12 Y HN 0.787 nan 8.280 nan 0.000 0.480 13 T N 0.294 115.033 114.554 0.310 0.000 2.919 13 T HA 0.106 4.443 4.350 -0.021 0.000 0.302 13 T C 1.142 175.957 174.700 0.191 0.000 1.031 13 T CA 0.219 62.465 62.100 0.244 0.000 1.127 13 T CB 0.344 69.385 68.868 0.288 0.000 0.952 13 T HN 0.893 nan 8.240 nan 0.000 0.540 14 T N 1.957 116.488 114.554 -0.038 0.000 3.065 14 T HA 0.177 4.514 4.350 -0.021 0.000 0.252 14 T C 0.180 174.725 174.700 -0.259 0.000 1.099 14 T CA 0.165 62.166 62.100 -0.166 0.000 1.063 14 T CB -0.247 68.398 68.868 -0.371 0.000 0.948 14 T HN 0.581 nan 8.240 nan 0.000 0.506 15 Y N 2.239 122.522 120.300 -0.028 0.000 2.320 15 Y HA 0.475 5.011 4.550 -0.022 0.000 0.334 15 Y C 0.658 176.218 175.900 -0.566 0.000 1.055 15 Y CA -1.710 56.253 58.100 -0.228 0.000 1.143 15 Y CB 0.865 39.238 38.460 -0.146 0.000 1.193 15 Y HN -0.083 nan 8.280 nan 0.000 0.477 16 K N 3.872 123.739 120.400 -0.889 0.000 2.489 16 K HA 0.136 4.443 4.320 -0.021 0.000 0.278 16 K C -0.519 175.647 176.600 -0.723 0.000 1.000 16 K CA 0.221 55.509 56.287 -1.664 0.000 1.012 16 K CB 0.444 32.215 32.500 -1.216 0.000 0.903 16 K HN 0.583 nan 8.250 nan 0.000 0.485 17 I N 5.290 125.522 120.570 -0.563 0.000 2.416 17 I HA 0.092 4.249 4.170 -0.021 0.000 0.288 17 I C -1.991 174.124 176.117 -0.002 0.000 1.051 17 I CA -2.400 58.837 61.300 -0.105 0.000 1.375 17 I CB 0.702 38.720 38.000 0.030 0.000 1.407 17 I HN 0.277 nan 8.210 nan 0.000 0.516 18 P HA 0.040 nan 4.420 nan 0.000 0.261 18 P C 0.258 177.531 177.300 -0.044 0.000 1.183 18 P CA 0.116 63.197 63.100 -0.033 0.000 0.761 18 P CB 0.431 32.108 31.700 -0.039 0.000 0.785 19 R N 2.377 122.812 120.500 -0.110 0.000 2.152 19 R HA -0.181 4.146 4.340 -0.021 0.000 0.232 19 R C 1.587 177.820 176.300 -0.111 0.000 1.117 19 R CA 1.349 57.318 56.100 -0.219 0.000 0.981 19 R CB -0.225 29.869 30.300 -0.343 0.000 0.870 19 R HN 0.535 nan 8.270 nan 0.000 0.451 20 Q N -0.049 119.711 119.800 -0.066 0.000 2.364 20 Q HA -0.067 4.260 4.340 -0.021 0.000 0.207 20 Q C 1.445 177.441 176.000 -0.008 0.000 0.970 20 Q CA 1.103 56.886 55.803 -0.034 0.000 0.888 20 Q CB 0.017 28.739 28.738 -0.026 0.000 0.951 20 Q HN 0.223 nan 8.270 nan 0.000 0.469 21 R N -0.466 120.035 120.500 0.002 0.000 2.276 21 R HA 0.207 4.534 4.340 -0.021 0.000 0.196 21 R C -0.061 176.276 176.300 0.062 0.000 0.961 21 R CA 0.058 56.179 56.100 0.035 0.000 1.024 21 R CB 0.355 30.683 30.300 0.047 0.000 0.940 21 R HN 0.219 nan 8.270 nan 0.000 0.480 22 I N 1.514 122.115 120.570 0.051 0.000 2.352 22 I HA 0.020 4.177 4.170 -0.021 0.000 0.290 22 I C 1.115 177.306 176.117 0.123 0.000 1.036 22 I CA -0.140 61.229 61.300 0.115 0.000 1.336 22 I CB 1.483 39.539 38.000 0.093 0.000 1.407 22 I HN -0.009 nan 8.210 nan 0.000 0.497 23 M N 3.095 122.789 119.600 0.157 0.000 2.545 23 M HA 0.236 4.703 4.480 -0.021 0.000 0.264 23 M C 0.179 176.570 176.300 0.153 0.000 1.155 23 M CA 0.850 56.224 55.300 0.125 0.000 1.162 23 M CB -0.604 32.053 32.600 0.095 0.000 1.330 23 M HN 0.552 nan 8.290 nan 0.000 0.479 24 D N -1.235 119.302 120.400 0.227 0.000 2.769 24 D HA 0.351 4.978 4.640 -0.021 0.000 0.309 24 D C -1.816 174.673 176.300 0.314 0.000 1.315 24 D CA -0.318 53.811 54.000 0.215 0.000 0.780 24 D CB 1.107 41.967 40.800 0.100 0.000 1.312 24 D HN 0.077 nan 8.370 nan 0.000 0.437 25 Y N -0.958 119.386 120.300 0.073 0.000 2.625 25 Y HA 0.752 5.292 4.550 -0.015 0.000 0.338 25 Y C -1.665 174.222 175.900 -0.021 0.000 1.123 25 Y CA -1.143 56.868 58.100 -0.149 0.000 1.046 25 Y CB 1.141 39.295 38.460 -0.511 0.000 1.299 25 Y HN 0.442 nan 8.280 nan 0.000 0.464 26 Y N -0.831 119.353 120.300 -0.193 0.000 2.597 26 Y HA 0.637 5.177 4.550 -0.017 0.000 0.340 26 Y C -1.289 174.592 175.900 -0.031 0.000 1.097 26 Y CA -1.627 56.343 58.100 -0.216 0.000 1.037 26 Y CB 1.674 40.026 38.460 -0.179 0.000 1.305 26 Y HN 0.874 nan 8.280 nan 0.000 0.463 27 E N 1.684 121.973 120.200 0.149 0.000 2.249 27 E HA 0.383 4.720 4.350 -0.021 0.000 0.280 27 E C -0.497 176.197 176.600 0.156 0.000 1.016 27 E CA -0.737 55.708 56.400 0.074 0.000 0.830 27 E CB 1.128 30.871 29.700 0.073 0.000 1.081 27 E HN 0.806 nan 8.360 nan 0.000 0.395 28 T N 2.185 116.780 114.554 0.067 0.000 2.899 28 T HA 0.082 4.420 4.350 -0.021 0.000 0.295 28 T C 0.554 175.296 174.700 0.070 0.000 1.033 28 T CA -0.958 61.208 62.100 0.111 0.000 1.084 28 T CB 0.762 69.651 68.868 0.035 0.000 0.979 28 T HN 0.468 nan 8.240 nan 0.000 0.532 29 N N 1.371 120.114 118.700 0.071 0.000 2.292 29 N HA -0.102 4.626 4.740 -0.021 0.000 0.258 29 N C 1.482 177.004 175.510 0.019 0.000 1.261 29 N CA 0.696 53.771 53.050 0.041 0.000 0.845 29 N CB 0.731 39.240 38.487 0.037 0.000 1.064 29 N HN 0.820 nan 8.380 nan 0.000 0.471 30 S N 2.815 118.524 115.700 0.015 0.000 2.469 30 S HA -0.164 4.293 4.470 -0.021 0.000 0.238 30 S C 1.280 175.883 174.600 0.006 0.000 0.998 30 S CA 0.868 59.073 58.200 0.008 0.000 0.957 30 S CB -0.171 63.032 63.200 0.007 0.000 0.764 30 S HN 0.743 nan 8.310 nan 0.000 0.514 31 Q N 0.131 119.935 119.800 0.006 0.000 2.369 31 Q HA 0.097 4.425 4.340 -0.021 0.000 0.206 31 Q C 0.536 176.540 176.000 0.007 0.000 0.963 31 Q CA 0.254 56.062 55.803 0.008 0.000 0.894 31 Q CB -0.401 28.341 28.738 0.007 0.000 0.965 31 Q HN 0.579 nan 8.270 nan 0.000 0.475 32 c N 1.178 119.774 118.600 -0.006 0.000 2.665 32 c HA -0.043 4.515 4.570 -0.021 0.000 0.416 32 c C 2.276 176.355 174.090 -0.019 0.000 1.305 32 c CA 0.205 56.514 56.329 -0.032 0.000 1.903 32 c CB 0.550 43.009 42.510 -0.085 0.000 2.704 32 c HN 0.572 nan 8.230 nan 0.000 0.629 33 S N 1.286 116.980 115.700 -0.009 0.000 2.419 33 S HA -0.078 4.380 4.470 -0.021 0.000 0.233 33 S C 0.378 174.983 174.600 0.008 0.000 1.016 33 S CA 1.101 59.317 58.200 0.025 0.000 0.974 33 S CB -0.147 63.107 63.200 0.090 0.000 0.786 33 S HN 0.832 nan 8.310 nan 0.000 0.492 34 K N 1.425 121.805 120.400 -0.034 0.000 2.385 34 K HA 0.556 4.863 4.320 -0.021 0.000 0.248 34 K C -3.238 173.377 176.600 0.024 0.000 0.955 34 K CA -2.481 53.810 56.287 0.007 0.000 0.816 34 K CB 1.378 33.866 32.500 -0.021 0.000 1.250 34 K HN 0.008 nan 8.250 nan 0.000 0.434 35 P HA 0.180 nan 4.420 nan 0.000 0.272 35 P C -0.600 176.757 177.300 0.095 0.000 1.223 35 P CA -0.292 62.834 63.100 0.043 0.000 0.784 35 P CB 0.678 32.382 31.700 0.007 0.000 0.923 36 G N 1.358 110.169 108.800 0.019 0.000 2.766 36 G HA2 0.549 4.496 3.960 -0.021 0.000 0.297 36 G HA3 0.549 4.496 3.960 -0.021 0.000 0.297 36 G C -1.733 173.102 174.900 -0.108 0.000 1.431 36 G CA -0.309 44.803 45.100 0.020 0.000 1.042 36 G HN 0.318 nan 8.290 nan 0.000 0.542 37 I N 2.270 122.726 120.570 -0.191 0.000 2.362 37 I HA 0.342 4.500 4.170 -0.021 0.000 0.289 37 I C -0.163 175.714 176.117 -0.399 0.000 0.994 37 I CA -0.810 60.290 61.300 -0.333 0.000 1.158 37 I CB 1.562 39.295 38.000 -0.444 0.000 1.315 37 I HN 0.090 nan 8.210 nan 0.000 0.451 38 V N 7.407 126.970 119.914 -0.585 0.000 2.394 38 V HA 0.355 4.462 4.120 -0.021 0.000 0.282 38 V C -0.272 175.527 176.094 -0.491 0.000 1.031 38 V CA -0.486 61.489 62.300 -0.542 0.000 0.881 38 V CB 1.311 32.590 31.823 -0.907 0.000 0.982 38 V HN 0.332 nan 8.190 nan 0.000 0.451 39 F N 4.852 124.795 119.950 -0.011 0.000 2.408 39 F HA 0.547 5.059 4.527 -0.024 0.000 0.344 39 F C 0.418 176.291 175.800 0.122 0.000 1.112 39 F CA -0.460 57.609 58.000 0.114 0.000 1.096 39 F CB 1.175 40.291 39.000 0.192 0.000 1.129 39 F HN 0.259 nan 8.300 nan 0.000 0.486 40 I N 3.062 123.819 120.570 0.312 0.000 2.331 40 I HA 0.262 4.419 4.170 -0.021 0.000 0.292 40 I C 0.386 176.638 176.117 0.225 0.000 0.998 40 I CA -0.385 61.060 61.300 0.242 0.000 1.267 40 I CB 1.342 39.466 38.000 0.207 0.000 1.386 40 I HN 0.649 nan 8.210 nan 0.000 0.476 41 T N 1.622 116.286 114.554 0.184 0.000 2.923 41 T HA 0.282 4.619 4.350 -0.021 0.000 0.281 41 T C 0.913 175.657 174.700 0.073 0.000 0.995 41 T CA -0.802 61.386 62.100 0.146 0.000 0.985 41 T CB 1.801 70.774 68.868 0.175 0.000 1.114 41 T HN 0.629 nan 8.240 nan 0.000 0.548 42 K N -0.165 120.270 120.400 0.059 0.000 2.152 42 K HA -0.039 4.269 4.320 -0.021 0.000 0.206 42 K C 1.865 178.452 176.600 -0.021 0.000 1.048 42 K CA 1.024 57.326 56.287 0.025 0.000 0.933 42 K CB -0.033 32.485 32.500 0.030 0.000 0.721 42 K HN 0.510 nan 8.250 nan 0.000 0.447 43 R N -0.844 119.624 120.500 -0.054 0.000 2.356 43 R HA 0.083 4.410 4.340 -0.021 0.000 0.234 43 R C 0.549 176.579 176.300 -0.450 0.000 0.929 43 R CA 0.482 56.479 56.100 -0.171 0.000 1.084 43 R CB 0.605 30.883 30.300 -0.036 0.000 1.105 43 R HN 0.429 nan 8.270 nan 0.000 0.515 44 G N 1.343 109.980 108.800 -0.271 0.000 2.143 44 G HA2 -0.251 3.697 3.960 -0.021 0.000 0.248 44 G HA3 -0.251 3.697 3.960 -0.021 0.000 0.248 44 G C -0.094 174.680 174.900 -0.210 0.000 0.991 44 G CA -0.038 44.937 45.100 -0.208 0.000 0.689 44 G HN 0.389 nan 8.290 nan 0.000 0.522 45 H N 0.077 119.201 119.070 0.090 0.000 2.495 45 H HA 0.689 5.239 4.556 -0.010 0.000 0.350 45 H C 0.026 175.431 175.328 0.129 0.000 1.202 45 H CA 0.159 56.267 56.048 0.100 0.000 1.322 45 H CB 1.605 31.421 29.762 0.090 0.000 1.544 45 H HN 0.162 nan 8.280 nan 0.000 0.565 46 S N 0.838 116.702 115.700 0.273 0.000 2.502 46 S HA 0.429 4.886 4.470 -0.021 0.000 0.304 46 S C -0.477 174.239 174.600 0.194 0.000 1.097 46 S CA -0.768 57.561 58.200 0.215 0.000 1.045 46 S CB 1.603 64.924 63.200 0.202 0.000 1.019 46 S HN 0.298 nan 8.310 nan 0.000 0.481 47 V N 2.307 122.342 119.914 0.202 0.000 2.443 47 V HA 0.284 4.391 4.120 -0.021 0.000 0.293 47 V C -0.152 176.071 176.094 0.214 0.000 1.021 47 V CA -0.867 61.566 62.300 0.222 0.000 0.848 47 V CB 1.238 33.228 31.823 0.280 0.000 0.998 47 V HN 1.026 nan 8.190 nan 0.000 0.424 48 c N 4.639 123.345 118.600 0.177 0.000 2.632 48 c HA 0.613 5.170 4.570 -0.021 0.000 0.415 48 c C 1.050 175.317 174.090 0.295 0.000 1.332 48 c CA 0.087 56.525 56.329 0.182 0.000 1.874 48 c CB -0.185 42.415 42.510 0.149 0.000 2.596 48 c HN 1.029 nan 8.230 nan 0.000 0.590 49 T N 0.953 115.639 114.554 0.219 0.000 2.896 49 T HA 0.376 4.713 4.350 -0.021 0.000 0.297 49 T C -0.788 173.683 174.700 -0.381 0.000 1.108 49 T CA -0.693 61.433 62.100 0.044 0.000 1.004 49 T CB 1.343 70.212 68.868 0.003 0.000 1.159 49 T HN 0.545 nan 8.240 nan 0.000 0.499 50 N N 1.907 120.114 118.700 -0.821 0.000 2.414 50 N HA 0.354 5.081 4.740 -0.021 0.000 0.256 50 N C -1.853 173.286 175.510 -0.619 0.000 1.029 50 N CA -2.294 50.082 53.050 -1.124 0.000 0.948 50 N CB 1.393 39.191 38.487 -1.149 0.000 1.102 50 N HN 0.325 nan 8.380 nan 0.000 0.496 51 P HA -0.098 nan 4.420 nan 0.000 0.223 51 P C 0.904 178.024 177.300 -0.301 0.000 1.144 51 P CA 1.079 63.978 63.100 -0.335 0.000 0.783 51 P CB 0.189 31.755 31.700 -0.224 0.000 0.771 52 S N -2.810 112.715 115.700 -0.292 0.000 2.558 52 S HA 0.023 4.481 4.470 -0.021 0.000 0.217 52 S C 0.633 175.099 174.600 -0.224 0.000 0.975 52 S CA -0.173 57.899 58.200 -0.213 0.000 0.912 52 S CB -0.794 62.312 63.200 -0.156 0.000 0.776 52 S HN -0.026 nan 8.310 nan 0.000 0.526 53 D N 2.616 122.820 120.400 -0.326 0.000 2.390 53 D HA 0.145 4.772 4.640 -0.021 0.000 0.249 53 D C 0.953 177.054 176.300 -0.331 0.000 1.144 53 D CA 0.001 53.807 54.000 -0.323 0.000 0.880 53 D CB 1.170 41.675 40.800 -0.491 0.000 1.182 53 D HN 0.288 nan 8.370 nan 0.000 0.451 54 K N 3.609 123.920 120.400 -0.148 0.000 2.063 54 K HA -0.131 4.176 4.320 -0.021 0.000 0.208 54 K C 1.984 178.527 176.600 -0.094 0.000 1.048 54 K CA 1.054 57.287 56.287 -0.090 0.000 0.928 54 K CB -0.098 32.399 32.500 -0.005 0.000 0.713 54 K HN 0.700 nan 8.250 nan 0.000 0.442 55 W N 0.661 121.864 121.300 -0.163 0.000 2.374 55 W HA -0.132 4.513 4.660 -0.024 0.000 0.288 55 W C 1.314 177.598 176.519 -0.392 0.000 1.218 55 W CA 0.521 57.703 57.345 -0.272 0.000 1.245 55 W CB -0.940 28.297 29.460 -0.372 0.000 1.126 55 W HN -0.133 nan 8.180 nan 0.000 0.545 56 V N 2.212 121.491 119.914 -1.058 0.000 2.358 56 V HA -0.323 3.785 4.120 -0.021 0.000 0.246 56 V C 2.784 178.688 176.094 -0.317 0.000 1.047 56 V CA 2.562 64.338 62.300 -0.872 0.000 1.035 56 V CB -1.083 30.180 31.823 -0.934 0.000 0.658 56 V HN 0.169 nan 8.190 nan 0.000 0.452 57 Q N -0.273 119.363 119.800 -0.274 0.000 2.050 57 Q HA -0.223 4.104 4.340 -0.021 0.000 0.202 57 Q C 2.114 178.089 176.000 -0.041 0.000 0.980 57 Q CA 1.866 57.580 55.803 -0.148 0.000 0.840 57 Q CB -0.284 28.377 28.738 -0.127 0.000 0.898 57 Q HN 0.603 nan 8.270 nan 0.000 0.424 58 D N -0.277 120.134 120.400 0.019 0.000 2.104 58 D HA -0.177 4.451 4.640 -0.021 0.000 0.194 58 D C 1.765 178.205 176.300 0.234 0.000 0.994 58 D CA 1.209 55.284 54.000 0.126 0.000 0.830 58 D CB -0.303 40.606 40.800 0.182 0.000 0.959 58 D HN 0.229 nan 8.370 nan 0.000 0.452 59 Y N 1.002 121.324 120.300 0.037 0.000 2.097 59 Y HA -0.123 4.413 4.550 -0.023 0.000 0.282 59 Y C 2.576 178.490 175.900 0.022 0.000 1.152 59 Y CA 0.145 58.281 58.100 0.060 0.000 1.136 59 Y CB -0.948 37.568 38.460 0.093 0.000 0.975 59 Y HN 0.002 nan 8.280 nan 0.000 0.498 60 I N -0.094 120.527 120.570 0.086 0.000 2.208 60 I HA -0.361 3.796 4.170 -0.021 0.000 0.245 60 I C 2.565 178.668 176.117 -0.023 0.000 1.097 60 I CA 1.676 62.865 61.300 -0.184 0.000 1.363 60 I CB -0.371 37.371 38.000 -0.430 0.000 1.051 60 I HN 0.144 nan 8.210 nan 0.000 0.413 61 K N 0.756 121.164 120.400 0.014 0.000 2.057 61 K HA -0.224 4.083 4.320 -0.021 0.000 0.207 61 K C 1.462 178.092 176.600 0.051 0.000 1.049 61 K CA 1.875 58.182 56.287 0.033 0.000 0.931 61 K CB -0.008 32.510 32.500 0.030 0.000 0.714 61 K HN 0.225 nan 8.250 nan 0.000 0.440 62 D N 0.043 120.478 120.400 0.058 0.000 2.317 62 D HA -0.062 4.565 4.640 -0.021 0.000 0.211 62 D C 1.596 177.929 176.300 0.054 0.000 0.966 62 D CA 0.899 54.924 54.000 0.043 0.000 0.876 62 D CB 0.156 40.966 40.800 0.018 0.000 0.927 62 D HN 0.340 nan 8.370 nan 0.000 0.519 63 M N -0.247 119.408 119.600 0.092 0.000 2.486 63 M HA 0.025 4.492 4.480 -0.021 0.000 0.264 63 M C 1.131 177.524 176.300 0.155 0.000 1.125 63 M CA 0.281 55.667 55.300 0.144 0.000 1.144 63 M CB 0.461 33.212 32.600 0.252 0.000 1.353 63 M HN -0.262 nan 8.290 nan 0.000 0.466 64 K N 1.724 122.212 120.400 0.146 0.000 2.202 64 K HA 0.142 4.449 4.320 -0.021 0.000 0.264 64 K C -0.685 175.962 176.600 0.079 0.000 1.010 64 K CA 0.098 56.463 56.287 0.130 0.000 0.940 64 K CB 0.820 33.394 32.500 0.122 0.000 0.983 64 K HN 0.064 nan 8.250 nan 0.000 0.475 65 E N 1.743 121.981 120.200 0.063 0.000 2.221 65 E HA 0.109 4.447 4.350 -0.021 0.000 0.268 65 E C -0.539 176.083 176.600 0.036 0.000 0.933 65 E CA -1.085 55.341 56.400 0.043 0.000 0.809 65 E CB 1.336 31.056 29.700 0.034 0.000 1.190 65 E HN 0.685 nan 8.360 nan 0.000 0.406 66 N N 0.000 118.717 118.700 0.028 0.000 1.763 66 N HA 0.000 4.727 4.740 -0.021 0.000 0.220 66 N CA 0.000 53.063 53.050 0.022 0.000 0.885 66 N CB 0.000 38.498 38.487 0.019 0.000 1.341 66 N HN 0.000 nan 8.380 nan 0.000 0.667