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 3aqd_1_O DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEG 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.699 174.600 0.166 0.000 1.055 7 S CA 0.000 58.271 58.200 0.118 0.000 1.107 7 S CB 0.000 63.255 63.200 0.092 0.000 0.593 8 D N 1.408 121.906 120.400 0.163 0.000 2.294 8 D HA 0.675 5.315 4.640 0.001 0.000 0.250 8 D C -0.313 176.146 176.300 0.265 0.000 1.058 8 D CA -0.070 54.006 54.000 0.127 0.000 0.950 8 D CB 0.838 41.638 40.800 -0.001 0.000 1.158 8 D HN 0.238 nan 8.370 nan 0.000 0.453 9 F N -0.156 119.852 119.950 0.098 0.000 2.629 9 F HA 0.638 5.166 4.527 0.001 0.000 0.316 9 F C -1.108 174.692 175.800 0.000 0.000 1.081 9 F CA -1.253 56.765 58.000 0.029 0.000 0.954 9 F CB 0.767 39.765 39.000 -0.003 0.000 1.337 9 F HN 0.081 nan 8.300 nan 0.000 0.474 10 V N 0.138 120.164 119.914 0.187 0.000 2.680 10 V HA 0.853 4.973 4.120 0.001 0.000 0.309 10 V C -1.305 174.905 176.094 0.194 0.000 1.052 10 V CA -1.009 61.345 62.300 0.090 0.000 0.908 10 V CB 1.273 33.092 31.823 -0.007 0.000 1.001 10 V HN 0.864 nan 8.190 nan 0.000 0.431 11 V N 5.717 125.717 119.914 0.144 0.000 2.370 11 V HA 0.542 4.662 4.120 0.001 0.000 0.279 11 V C -0.096 176.024 176.094 0.043 0.000 1.029 11 V CA -0.212 62.160 62.300 0.120 0.000 0.870 11 V CB 1.163 33.071 31.823 0.142 0.000 0.984 11 V HN 0.803 nan 8.190 nan 0.000 0.451 12 I N 5.167 125.762 120.570 0.042 0.000 2.410 12 I HA 0.482 4.653 4.170 0.001 0.000 0.286 12 I C -0.181 175.971 176.117 0.058 0.000 1.009 12 I CA -0.501 60.819 61.300 0.033 0.000 1.111 12 I CB 1.672 39.681 38.000 0.016 0.000 1.262 12 I HN 0.480 nan 8.210 nan 0.000 0.443 13 K N 5.505 125.964 120.400 0.098 0.000 2.274 13 K HA 0.731 5.051 4.320 0.001 0.000 0.262 13 K C -0.598 176.057 176.600 0.091 0.000 0.961 13 K CA -0.527 55.822 56.287 0.104 0.000 0.833 13 K CB 1.707 34.300 32.500 0.155 0.000 1.102 13 K HN 0.731 nan 8.250 nan 0.000 0.436 14 A N 5.228 128.081 122.820 0.054 0.000 2.362 14 A HA 0.262 4.582 4.320 0.001 0.000 0.276 14 A C 0.583 178.190 177.584 0.038 0.000 1.153 14 A CA -0.386 51.675 52.037 0.040 0.000 0.813 14 A CB 0.100 19.113 19.000 0.022 0.000 1.081 14 A HN 0.930 nan 8.150 nan 0.000 0.507 15 L N 1.387 122.634 121.223 0.040 0.000 2.585 15 L HA 0.181 4.522 4.340 0.001 0.000 0.226 15 L C 1.020 177.900 176.870 0.016 0.000 1.113 15 L CA 0.366 55.223 54.840 0.028 0.000 0.876 15 L CB -0.216 41.865 42.059 0.036 0.000 1.072 15 L HN 0.947 nan 8.230 nan 0.000 0.468 16 E N -2.025 118.184 120.200 0.016 0.000 2.459 16 E HA 0.306 4.657 4.350 0.001 0.000 0.275 16 E C -1.323 175.281 176.600 0.006 0.000 0.987 16 E CA -0.998 55.408 56.400 0.009 0.000 0.828 16 E CB 1.189 30.895 29.700 0.010 0.000 1.428 16 E HN -0.213 nan 8.360 nan 0.000 0.457 17 D N -0.365 120.036 120.400 0.002 0.000 2.344 17 D HA 0.316 4.957 4.640 0.001 0.000 0.244 17 D C 0.673 176.972 176.300 -0.003 0.000 1.134 17 D CA 1.271 55.270 54.000 -0.002 0.000 0.930 17 D CB 1.093 41.891 40.800 -0.004 0.000 1.175 17 D HN 0.826 nan 8.370 nan 0.000 0.437 18 G N 0.265 109.060 108.800 -0.007 0.000 2.246 18 G HA2 -0.221 3.739 3.960 0.001 0.000 0.273 18 G HA3 -0.221 3.739 3.960 0.001 0.000 0.273 18 G C 0.213 175.109 174.900 -0.007 0.000 1.055 18 G CA 0.034 45.127 45.100 -0.011 0.000 0.851 18 G HN 0.402 nan 8.290 nan 0.000 0.500 19 V N 0.215 120.127 119.914 -0.004 0.000 2.686 19 V HA 0.393 4.513 4.120 0.001 0.000 0.295 19 V C 0.576 176.664 176.094 -0.009 0.000 1.055 19 V CA -0.419 61.882 62.300 0.000 0.000 1.050 19 V CB 1.619 33.447 31.823 0.008 0.000 0.984 19 V HN 0.420 nan 8.190 nan 0.000 0.482 20 N N 3.014 121.711 118.700 -0.004 0.000 2.443 20 N HA 0.411 5.152 4.740 0.001 0.000 0.269 20 N C -1.033 174.474 175.510 -0.006 0.000 0.985 20 N CA -0.273 52.770 53.050 -0.011 0.000 0.921 20 N CB 1.773 40.261 38.487 0.002 0.000 1.195 20 N HN 0.370 nan 8.380 nan 0.000 0.492 21 V N 5.261 125.160 119.914 -0.025 0.000 2.311 21 V HA 0.432 4.553 4.120 0.001 0.000 0.275 21 V C 0.244 176.325 176.094 -0.023 0.000 1.022 21 V CA -0.575 61.713 62.300 -0.020 0.000 0.830 21 V CB 0.231 32.037 31.823 -0.029 0.000 1.012 21 V HN 0.491 nan 8.190 nan 0.000 0.452 22 I N 4.173 124.753 120.570 0.018 0.000 2.321 22 I HA 0.554 4.725 4.170 0.001 0.000 0.291 22 I C 0.968 177.139 176.117 0.089 0.000 0.998 22 I CA -0.186 61.147 61.300 0.055 0.000 1.227 22 I CB 1.525 39.578 38.000 0.088 0.000 1.368 22 I HN 0.629 nan 8.210 nan 0.000 0.466 23 G N 6.802 115.690 108.800 0.147 0.000 2.338 23 G HA2 0.604 4.564 3.960 0.001 0.000 0.298 23 G HA3 0.604 4.564 3.960 0.001 0.000 0.298 23 G C -0.879 174.169 174.900 0.248 0.000 1.140 23 G CA -0.308 44.918 45.100 0.209 0.000 0.860 23 G HN 0.247 nan 8.290 nan 0.000 0.470 24 L N 1.331 122.653 121.223 0.165 0.000 2.334 24 L HA 0.535 4.876 4.340 0.001 0.000 0.276 24 L C 1.239 178.124 176.870 0.025 0.000 1.014 24 L CA -0.376 54.530 54.840 0.111 0.000 0.815 24 L CB 2.145 44.257 42.059 0.088 0.000 1.268 24 L HN 0.540 nan 8.230 nan 0.000 0.428 25 T N 0.344 114.875 114.554 -0.037 0.000 3.023 25 T HA 0.146 4.496 4.350 0.001 0.000 0.253 25 T C 1.399 176.072 174.700 -0.046 0.000 1.038 25 T CA 0.485 62.517 62.100 -0.113 0.000 0.962 25 T CB 0.092 68.827 68.868 -0.222 0.000 1.018 25 T HN 0.627 nan 8.240 nan 0.000 0.521 26 R N 0.190 120.683 120.500 -0.013 0.000 1.206 26 R HA -0.308 4.033 4.340 0.001 0.000 0.020 26 R C 1.924 178.215 176.300 -0.015 0.000 0.960 26 R CA 2.239 58.334 56.100 -0.008 0.000 1.963 26 R CB -1.828 28.470 30.300 -0.005 0.000 0.163 26 R HN 0.415 nan 8.270 nan 0.000 0.724 27 G N -0.962 107.824 108.800 -0.024 0.000 2.446 27 G HA2 -0.114 3.846 3.960 0.001 0.000 0.217 27 G HA3 -0.114 3.846 3.960 0.001 0.000 0.217 27 G C 1.409 176.298 174.900 -0.018 0.000 1.168 27 G CA 1.562 46.648 45.100 -0.023 0.000 0.771 27 G HN 0.763 nan 8.290 nan 0.000 0.551 28 A N -0.202 122.608 122.820 -0.018 0.000 2.132 28 A HA 0.372 4.693 4.320 0.001 0.000 0.213 28 A C 0.627 178.215 177.584 0.007 0.000 1.154 28 A CA 1.289 53.325 52.037 -0.002 0.000 0.753 28 A CB 0.119 19.123 19.000 0.007 0.000 0.826 28 A HN 0.534 nan 8.150 nan 0.000 0.469 29 D N -1.962 118.439 120.400 0.002 0.000 2.706 29 D HA 0.208 4.849 4.640 0.001 0.000 0.227 29 D C -1.091 175.200 176.300 -0.014 0.000 1.233 29 D CA 0.048 54.045 54.000 -0.004 0.000 0.768 29 D CB 0.124 40.933 40.800 0.015 0.000 1.490 29 D HN -0.004 nan 8.370 nan 0.000 0.458 30 T N -0.360 114.172 114.554 -0.037 0.000 2.801 30 T HA 0.771 5.122 4.350 0.001 0.000 0.306 30 T C 0.186 174.823 174.700 -0.105 0.000 1.020 30 T CA -0.659 61.414 62.100 -0.046 0.000 0.948 30 T CB 0.891 69.736 68.868 -0.039 0.000 0.962 30 T HN 0.730 nan 8.240 nan 0.000 0.465 31 R N 2.357 122.785 120.500 -0.120 0.000 3.343 31 R HA 0.143 4.483 4.340 0.001 0.000 0.282 31 R C -1.197 175.008 176.300 -0.158 0.000 0.974 31 R CA -1.061 54.856 56.100 -0.305 0.000 0.857 31 R CB 0.360 30.452 30.300 -0.348 0.000 1.322 31 R HN 0.686 nan 8.270 nan 0.000 0.537 32 F N 2.389 122.374 119.950 0.059 0.000 2.624 32 F HA 0.096 4.624 4.527 0.001 0.000 0.352 32 F C 1.349 177.202 175.800 0.089 0.000 1.275 32 F CA 0.079 58.113 58.000 0.056 0.000 1.220 32 F CB -0.489 38.517 39.000 0.009 0.000 1.674 32 F HN 0.674 nan 8.300 nan 0.000 0.683 33 H N 1.092 120.281 119.070 0.198 0.000 2.289 33 H HA -0.204 4.353 4.556 0.001 0.000 0.296 33 H C 0.046 175.539 175.328 0.275 0.000 1.091 33 H CA 2.255 58.422 56.048 0.198 0.000 1.274 33 H CB 0.010 29.861 29.762 0.149 0.000 1.364 33 H HN 0.600 nan 8.280 nan 0.000 0.490 34 H N 0.011 119.102 119.070 0.034 0.000 3.172 34 H HA 0.371 4.927 4.556 0.001 0.000 0.322 34 H C -1.216 174.151 175.328 0.065 0.000 1.003 34 H CA -0.297 55.721 56.048 -0.050 0.000 1.466 34 H CB 1.127 30.849 29.762 -0.066 0.000 1.673 34 H HN 0.318 nan 8.280 nan 0.000 0.512 35 S N 3.747 119.307 115.700 -0.233 0.000 2.617 35 S HA 0.551 5.022 4.470 0.001 0.000 0.283 35 S C -0.556 173.781 174.600 -0.440 0.000 1.189 35 S CA -0.543 57.517 58.200 -0.234 0.000 1.036 35 S CB 1.113 64.240 63.200 -0.122 0.000 1.014 35 S HN 0.706 nan 8.310 nan 0.000 0.522 36 E N 1.078 121.114 120.200 -0.274 0.000 2.317 36 E HA 0.477 4.827 4.350 0.001 0.000 0.270 36 E C -0.614 175.916 176.600 -0.116 0.000 0.899 36 E CA -0.317 55.948 56.400 -0.225 0.000 0.814 36 E CB 1.094 30.667 29.700 -0.212 0.000 1.296 36 E HN 0.758 nan 8.360 nan 0.000 0.404 37 K N 3.527 123.869 120.400 -0.096 0.000 2.270 37 K HA 0.620 4.940 4.320 0.001 0.000 0.276 37 K C -0.550 176.024 176.600 -0.043 0.000 1.023 37 K CA -0.125 56.125 56.287 -0.062 0.000 0.955 37 K CB 0.535 33.000 32.500 -0.059 0.000 0.975 37 K HN 0.520 nan 8.250 nan 0.000 0.471 38 L N 2.228 123.434 121.223 -0.028 0.000 2.386 38 L HA 0.423 4.763 4.340 0.001 0.000 0.271 38 L C -0.982 175.881 176.870 -0.011 0.000 0.993 38 L CA -1.214 53.616 54.840 -0.017 0.000 0.819 38 L CB 2.494 44.548 42.059 -0.008 0.000 1.294 38 L HN 0.771 nan 8.230 nan 0.000 0.414 39 D N 1.874 122.269 120.400 -0.009 0.000 2.217 39 D HA 0.155 4.796 4.640 0.001 0.000 0.248 39 D C -0.280 176.020 176.300 -0.000 0.000 1.008 39 D CA -0.547 53.449 54.000 -0.006 0.000 0.914 39 D CB 1.851 42.646 40.800 -0.009 0.000 1.182 39 D HN 0.261 nan 8.370 nan 0.000 0.451 40 K N 0.478 120.879 120.400 0.001 0.000 2.477 40 K HA 0.052 4.373 4.320 0.001 0.000 0.275 40 K C 0.892 177.494 176.600 0.003 0.000 1.054 40 K CA 1.105 57.394 56.287 0.004 0.000 1.135 40 K CB -0.317 32.184 32.500 0.001 0.000 0.854 40 K HN 0.634 nan 8.250 nan 0.000 0.484 41 G N 2.788 111.593 108.800 0.008 0.000 2.195 41 G HA2 -0.269 3.692 3.960 0.001 0.000 0.246 41 G HA3 -0.269 3.692 3.960 0.001 0.000 0.246 41 G C -0.178 174.728 174.900 0.010 0.000 0.984 41 G CA 0.243 45.347 45.100 0.007 0.000 0.633 41 G HN 0.688 nan 8.290 nan 0.000 0.525 42 E N -0.225 119.980 120.200 0.009 0.000 2.373 42 E HA 0.513 4.864 4.350 0.001 0.000 0.263 42 E C -0.184 176.425 176.600 0.016 0.000 1.073 42 E CA -0.220 56.184 56.400 0.008 0.000 0.894 42 E CB 1.809 31.510 29.700 0.001 0.000 1.008 42 E HN 0.130 nan 8.360 nan 0.000 0.420 43 V N 3.571 123.493 119.914 0.013 0.000 2.540 43 V HA 0.307 4.428 4.120 0.001 0.000 0.302 43 V C -0.926 175.173 176.094 0.008 0.000 1.035 43 V CA -0.794 61.518 62.300 0.021 0.000 0.873 43 V CB 1.613 33.453 31.823 0.027 0.000 0.992 43 V HN 0.418 nan 8.190 nan 0.000 0.428 44 L N 6.277 127.506 121.223 0.011 0.000 2.341 44 L HA 0.647 4.988 4.340 0.001 0.000 0.278 44 L C -0.669 176.203 176.870 0.003 0.000 1.005 44 L CA -0.162 54.677 54.840 -0.001 0.000 0.818 44 L CB 1.617 43.673 42.059 -0.004 0.000 1.259 44 L HN 0.457 nan 8.230 nan 0.000 0.418 45 I N 5.142 125.699 120.570 -0.021 0.000 2.337 45 I HA 0.505 4.676 4.170 0.001 0.000 0.285 45 I C 0.133 176.233 176.117 -0.029 0.000 1.041 45 I CA -0.533 60.749 61.300 -0.031 0.000 1.199 45 I CB 0.643 38.552 38.000 -0.153 0.000 1.370 45 I HN 0.680 nan 8.210 nan 0.000 0.470 46 A N 6.516 129.342 122.820 0.010 0.000 2.292 46 A HA 0.571 4.892 4.320 0.001 0.000 0.319 46 A C -0.150 177.419 177.584 -0.025 0.000 1.206 46 A CA -0.508 51.506 52.037 -0.038 0.000 0.835 46 A CB 1.354 20.300 19.000 -0.090 0.000 1.164 46 A HN 0.754 nan 8.150 nan 0.000 0.505 47 Q N 1.449 121.231 119.800 -0.030 0.000 2.257 47 Q HA 0.561 4.901 4.340 0.001 0.000 0.262 47 Q C -1.541 174.416 176.000 -0.072 0.000 0.997 47 Q CA -0.613 55.212 55.803 0.037 0.000 0.873 47 Q CB 1.011 29.805 28.738 0.092 0.000 1.312 47 Q HN 0.618 nan 8.270 nan 0.000 0.450 48 F N 1.682 121.686 119.950 0.089 0.000 2.467 48 F HA 0.141 4.669 4.527 0.001 0.000 0.362 48 F C 1.115 176.954 175.800 0.065 0.000 1.090 48 F CA 0.109 58.149 58.000 0.067 0.000 1.202 48 F CB 1.093 40.121 39.000 0.046 0.000 1.113 48 F HN 0.482 nan 8.300 nan 0.000 0.541 49 T N -0.665 114.032 114.554 0.239 0.000 2.880 49 T HA 0.271 4.622 4.350 0.001 0.000 0.279 49 T C 1.132 175.947 174.700 0.192 0.000 0.990 49 T CA -0.240 61.972 62.100 0.188 0.000 0.938 49 T CB 1.142 70.102 68.868 0.153 0.000 1.206 49 T HN 0.700 nan 8.240 nan 0.000 0.573 50 E N -0.091 120.208 120.200 0.166 0.000 2.072 50 E HA -0.201 4.150 4.350 0.001 0.000 0.190 50 E C 1.766 178.398 176.600 0.053 0.000 0.982 50 E CA 1.218 57.671 56.400 0.088 0.000 0.803 50 E CB -0.770 28.953 29.700 0.038 0.000 0.755 50 E HN 0.807 nan 8.360 nan 0.000 0.453 51 H N 0.567 119.640 119.070 0.005 0.000 2.426 51 H HA 0.005 4.562 4.556 0.001 0.000 0.298 51 H C 0.192 175.469 175.328 -0.085 0.000 1.107 51 H CA 1.648 57.664 56.048 -0.054 0.000 1.298 51 H CB -0.029 29.712 29.762 -0.035 0.000 1.377 51 H HN 0.062 nan 8.280 nan 0.000 0.519 52 T N -0.078 114.565 114.554 0.147 0.000 2.874 52 T HA 0.164 4.515 4.350 0.001 0.000 0.321 52 T C 0.996 175.845 174.700 0.247 0.000 1.075 52 T CA -0.022 62.171 62.100 0.155 0.000 0.966 52 T CB 1.148 70.117 68.868 0.170 0.000 1.001 52 T HN 0.390 nan 8.240 nan 0.000 0.476 53 S N 2.500 118.294 115.700 0.158 0.000 2.371 53 S HA 0.385 4.856 4.470 0.001 0.000 0.221 53 S C 0.993 175.729 174.600 0.226 0.000 1.036 53 S CA -0.019 58.260 58.200 0.131 0.000 0.965 53 S CB 0.172 63.398 63.200 0.042 0.000 0.845 53 S HN 0.747 nan 8.310 nan 0.000 0.475 54 A N 0.326 123.294 122.820 0.247 0.000 2.454 54 A HA 0.819 5.140 4.320 0.001 0.000 0.302 54 A C -1.138 176.590 177.584 0.240 0.000 1.079 54 A CA -0.886 51.320 52.037 0.282 0.000 0.731 54 A CB 1.123 20.210 19.000 0.145 0.000 1.299 54 A HN 0.402 nan 8.150 nan 0.000 0.413 55 I N 1.189 121.885 120.570 0.210 0.000 2.447 55 I HA 0.370 4.540 4.170 0.001 0.000 0.287 55 I C -0.199 175.963 176.117 0.076 0.000 1.023 55 I CA -0.349 61.001 61.300 0.082 0.000 1.083 55 I CB 2.083 40.050 38.000 -0.056 0.000 1.245 55 I HN 0.696 nan 8.210 nan 0.000 0.434 56 K N 5.916 126.353 120.400 0.061 0.000 2.182 56 K HA 0.708 5.029 4.320 0.001 0.000 0.262 56 K C -1.471 175.151 176.600 0.036 0.000 0.957 56 K CA -0.527 55.791 56.287 0.052 0.000 0.842 56 K CB 1.812 34.344 32.500 0.054 0.000 1.099 56 K HN 0.388 nan 8.250 nan 0.000 0.438 57 V N 5.214 125.147 119.914 0.031 0.000 2.378 57 V HA 0.405 4.525 4.120 0.001 0.000 0.288 57 V C -0.233 175.876 176.094 0.026 0.000 1.016 57 V CA -0.820 61.494 62.300 0.023 0.000 0.840 57 V CB 1.255 33.089 31.823 0.018 0.000 0.994 57 V HN 0.733 nan 8.190 nan 0.000 0.431 58 R N 3.305 123.820 120.500 0.025 0.000 2.295 58 R HA 0.731 5.072 4.340 0.001 0.000 0.324 58 R C 0.286 176.599 176.300 0.021 0.000 0.968 58 R CA 0.132 56.247 56.100 0.025 0.000 0.837 58 R CB 1.738 32.056 30.300 0.029 0.000 1.133 58 R HN 1.065 nan 8.270 nan 0.000 0.450 59 G N 2.075 110.889 108.800 0.022 0.000 2.355 59 G HA2 -0.142 3.819 3.960 0.001 0.000 0.619 59 G HA3 -0.142 3.819 3.960 0.001 0.000 0.619 59 G C -1.446 173.470 174.900 0.026 0.000 1.337 59 G CA -0.985 44.128 45.100 0.021 0.000 0.993 59 G HN 0.427 nan 8.290 nan 0.000 0.599 60 K N 0.343 120.760 120.400 0.027 0.000 2.310 60 K HA 0.632 4.953 4.320 0.001 0.000 0.290 60 K C 0.180 176.808 176.600 0.047 0.000 1.077 60 K CA 0.379 56.688 56.287 0.036 0.000 0.922 60 K CB 0.290 32.809 32.500 0.031 0.000 1.057 60 K HN 1.306 nan 8.250 nan 0.000 0.479 61 A N 4.053 126.911 122.820 0.064 0.000 2.556 61 A HA 0.359 4.679 4.320 0.001 0.000 0.294 61 A C -2.154 175.516 177.584 0.143 0.000 1.091 61 A CA -0.726 51.363 52.037 0.087 0.000 0.704 61 A CB 0.885 19.921 19.000 0.058 0.000 1.300 61 A HN 0.693 nan 8.150 nan 0.000 0.406 62 Y N 1.314 121.623 120.300 0.015 0.000 2.335 62 Y HA 0.710 5.260 4.550 0.001 0.000 0.339 62 Y C -0.747 175.166 175.900 0.022 0.000 0.987 62 Y CA -0.841 57.270 58.100 0.018 0.000 1.140 62 Y CB 0.835 39.305 38.460 0.017 0.000 1.173 62 Y HN 0.509 nan 8.280 nan 0.000 0.486 63 I N 6.248 126.620 120.570 -0.330 0.000 2.465 63 I HA 0.361 4.532 4.170 0.001 0.000 0.291 63 I C -0.989 174.912 176.117 -0.361 0.000 1.014 63 I CA -0.802 60.352 61.300 -0.243 0.000 1.093 63 I CB 1.964 39.897 38.000 -0.113 0.000 1.267 63 I HN 0.489 nan 8.210 nan 0.000 0.431 64 Q N 4.804 124.466 119.800 -0.229 0.000 2.316 64 Q HA 0.603 4.944 4.340 0.001 0.000 0.264 64 Q C -0.580 175.348 176.000 -0.120 0.000 0.987 64 Q CA -0.807 54.889 55.803 -0.178 0.000 0.852 64 Q CB 2.625 31.304 28.738 -0.098 0.000 1.287 64 Q HN 0.763 nan 8.270 nan 0.000 0.448 65 T N -2.316 112.156 114.554 -0.137 0.000 2.864 65 T HA 0.355 4.705 4.350 0.001 0.000 0.289 65 T C 0.641 175.200 174.700 -0.235 0.000 1.082 65 T CA -1.003 60.981 62.100 -0.192 0.000 1.009 65 T CB 1.628 70.402 68.868 -0.157 0.000 1.234 65 T HN 0.709 nan 8.240 nan 0.000 0.526 66 R N -0.384 119.899 120.500 -0.361 0.000 2.226 66 R HA -0.177 4.163 4.340 0.001 0.000 0.246 66 R C 0.959 177.138 176.300 -0.202 0.000 1.161 66 R CA 1.652 57.553 56.100 -0.331 0.000 0.997 66 R CB -0.418 29.634 30.300 -0.414 0.000 0.870 66 R HN 0.685 nan 8.270 nan 0.000 0.465 67 H N -1.001 118.027 119.070 -0.070 0.000 2.517 67 H HA 0.332 4.888 4.556 0.001 0.000 0.282 67 H C 0.883 176.184 175.328 -0.046 0.000 1.023 67 H CA 0.670 56.688 56.048 -0.050 0.000 1.169 67 H CB 0.483 30.221 29.762 -0.041 0.000 1.454 67 H HN 0.482 nan 8.280 nan 0.000 0.556 68 G N 0.230 109.045 108.800 0.024 0.000 2.483 68 G HA2 -0.136 3.825 3.960 0.001 0.000 0.521 68 G HA3 -0.136 3.825 3.960 0.001 0.000 0.521 68 G C -0.485 174.385 174.900 -0.050 0.000 1.278 68 G CA -0.442 44.658 45.100 -0.001 0.000 0.965 68 G HN 0.447 nan 8.290 nan 0.000 0.504 69 V N -1.312 118.564 119.914 -0.065 0.000 2.837 69 V HA 0.946 5.066 4.120 0.001 0.000 0.310 69 V C 0.388 176.409 176.094 -0.121 0.000 1.059 69 V CA -0.220 61.976 62.300 -0.174 0.000 1.004 69 V CB 1.580 33.251 31.823 -0.253 0.000 1.045 69 V HN 1.850 nan 8.190 nan 0.000 0.465 70 I N 1.013 121.471 120.570 -0.186 0.000 2.882 70 I HA 0.523 4.694 4.170 0.001 0.000 0.298 70 I C -1.159 174.912 176.117 -0.076 0.000 1.462 70 I CA -0.402 60.851 61.300 -0.079 0.000 1.000 70 I CB 2.219 40.196 38.000 -0.039 0.000 1.340 70 I HN 1.033 nan 8.210 nan 0.000 0.462 71 E N 3.957 124.167 120.200 0.017 0.000 2.187 71 E HA 0.515 4.865 4.350 0.001 0.000 0.268 71 E C -1.208 175.420 176.600 0.046 0.000 0.896 71 E CA -0.645 55.798 56.400 0.072 0.000 0.766 71 E CB 1.495 31.268 29.700 0.121 0.000 1.142 71 E HN 0.547 nan 8.360 nan 0.000 0.408 72 S N 2.270 117.998 115.700 0.046 0.000 2.480 72 S HA 0.490 4.960 4.470 0.001 0.000 0.286 72 S C -0.013 174.611 174.600 0.040 0.000 1.180 72 S CA -0.542 57.680 58.200 0.037 0.000 1.075 72 S CB 1.493 64.711 63.200 0.030 0.000 0.996 72 S HN 0.563 nan 8.310 nan 0.000 0.487 73 E N 2.202 122.422 120.200 0.033 0.000 2.751 73 E HA 0.542 4.893 4.350 0.001 0.000 0.219 73 E C 0.440 177.055 176.600 0.025 0.000 1.060 73 E CA -0.620 55.798 56.400 0.030 0.000 0.893 73 E CB 0.276 29.993 29.700 0.028 0.000 1.300 73 E HN 1.074 nan 8.360 nan 0.000 0.433 74 G N 0.000 108.815 108.800 0.025 0.000 0.000 74 G HA2 0.000 3.961 3.960 0.001 0.000 0.000 74 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 74 G CA 0.000 45.113 45.100 0.022 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000