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 1bg8_1_B DATA FIRST_RESID 10 DATA SEQUENCE KKPVNSWTcE DFLAVDESFQ PTAVGFAEAL NNKDKPEDAV LDVQGIATVT DATA SEQUENCE PAIVQAcTQD KQANFKDKVK GEWDKI 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 K HA 0.000 nan 4.320 nan 0.000 0.000 10 K C 0.000 176.658 176.600 0.097 0.000 0.000 10 K CA 0.000 56.322 56.287 0.059 0.000 0.000 10 K CB 0.000 32.519 32.500 0.032 0.000 0.000 11 K N 3.422 123.919 120.400 0.162 0.000 2.349 11 K HA 0.267 4.586 4.320 -0.001 0.000 0.288 11 K C -2.313 174.446 176.600 0.265 0.000 1.058 11 K CA -1.682 54.746 56.287 0.234 0.000 0.953 11 K CB 0.843 33.534 32.500 0.319 0.000 0.997 11 K HN 0.009 nan 8.250 nan 0.000 0.477 12 P HA -0.106 nan 4.420 nan 0.000 0.265 12 P C 0.709 177.974 177.300 -0.059 0.000 1.187 12 P CA -0.133 63.001 63.100 0.058 0.000 0.766 12 P CB 0.593 32.325 31.700 0.053 0.000 0.820 13 V N 2.346 122.108 119.914 -0.252 0.000 2.490 13 V HA -0.232 3.888 4.120 -0.001 0.000 0.250 13 V C 1.771 177.688 176.094 -0.295 0.000 1.061 13 V CA 1.782 63.676 62.300 -0.677 0.000 1.064 13 V CB -1.098 30.469 31.823 -0.426 0.000 0.670 13 V HN 0.637 nan 8.190 nan 0.000 0.461 14 N N -0.237 118.410 118.700 -0.089 0.000 2.571 14 N HA -0.053 4.687 4.740 -0.001 0.000 0.189 14 N C 1.204 176.746 175.510 0.053 0.000 1.154 14 N CA 0.692 53.732 53.050 -0.017 0.000 0.907 14 N CB 0.091 38.567 38.487 -0.018 0.000 0.977 14 N HN 0.366 nan 8.380 nan 0.000 0.449 15 S N -0.537 115.226 115.700 0.105 0.000 2.559 15 S HA 0.115 4.584 4.470 -0.001 0.000 0.226 15 S C -0.305 174.489 174.600 0.324 0.000 1.000 15 S CA -0.538 57.770 58.200 0.179 0.000 0.948 15 S CB 0.342 63.636 63.200 0.156 0.000 0.870 15 S HN 0.279 nan 8.310 nan 0.000 0.497 16 W N 3.957 125.334 121.300 0.127 0.000 2.190 16 W HA 0.333 4.992 4.660 -0.000 0.000 0.330 16 W C 1.094 177.703 176.519 0.149 0.000 1.299 16 W CA -1.066 56.354 57.345 0.125 0.000 1.215 16 W CB -0.090 29.457 29.460 0.145 0.000 1.147 16 W HN 0.046 nan 8.180 nan 0.000 0.563 17 T N -1.031 113.717 114.554 0.323 0.000 2.881 17 T HA 0.169 4.519 4.350 -0.001 0.000 0.278 17 T C 1.038 175.891 174.700 0.255 0.000 0.982 17 T CA -0.782 61.460 62.100 0.236 0.000 0.989 17 T CB 0.973 69.916 68.868 0.126 0.000 1.058 17 T HN 0.493 nan 8.240 nan 0.000 0.529 18 c N 0.836 119.578 118.600 0.237 0.000 2.403 18 c HA -0.082 4.487 4.570 -0.001 0.000 0.279 18 c C 2.722 176.916 174.090 0.173 0.000 1.269 18 c CA 1.083 57.562 56.329 0.251 0.000 1.774 18 c CB -1.522 41.114 42.510 0.211 0.000 1.993 18 c HN 1.010 nan 8.230 nan 0.000 0.496 19 E N 0.743 120.993 120.200 0.084 0.000 2.058 19 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 19 E C 1.656 178.200 176.600 -0.095 0.000 0.997 19 E CA 1.434 57.836 56.400 0.002 0.000 0.801 19 E CB -0.252 29.437 29.700 -0.018 0.000 0.746 19 E HN 0.643 nan 8.360 nan 0.000 0.450 20 D N 0.579 120.881 120.400 -0.162 0.000 2.104 20 D HA -0.179 4.460 4.640 -0.001 0.000 0.194 20 D C 1.798 177.740 176.300 -0.596 0.000 0.994 20 D CA 0.889 54.597 54.000 -0.486 0.000 0.830 20 D CB -0.410 39.931 40.800 -0.765 0.000 0.959 20 D HN 0.118 nan 8.370 nan 0.000 0.452 21 F N 1.643 121.280 119.950 -0.521 0.000 2.161 21 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 21 F C 2.098 177.739 175.800 -0.266 0.000 1.089 21 F CA 1.008 58.732 58.000 -0.459 0.000 1.282 21 F CB -0.295 38.414 39.000 -0.486 0.000 1.010 21 F HN -0.130 nan 8.300 nan 0.000 0.485 22 L N -0.150 120.979 121.223 -0.158 0.000 2.362 22 L HA -0.068 4.271 4.340 -0.001 0.000 0.219 22 L C 2.477 179.190 176.870 -0.263 0.000 1.134 22 L CA 0.789 55.483 54.840 -0.244 0.000 0.807 22 L CB -1.003 41.019 42.059 -0.062 0.000 0.927 22 L HN 0.257 nan 8.230 nan 0.000 0.447 23 A N -0.606 122.050 122.820 -0.273 0.000 2.218 23 A HA 0.139 4.459 4.320 -0.001 0.000 0.209 23 A C 0.989 178.423 177.584 -0.250 0.000 1.168 23 A CA -0.003 51.889 52.037 -0.240 0.000 0.804 23 A CB -0.097 18.757 19.000 -0.243 0.000 0.834 23 A HN 0.095 nan 8.150 nan 0.000 0.482 24 V N 1.735 121.460 119.914 -0.315 0.000 2.555 24 V HA 0.056 4.176 4.120 -0.001 0.000 0.286 24 V C 0.231 176.231 176.094 -0.157 0.000 1.044 24 V CA -0.494 61.678 62.300 -0.213 0.000 1.026 24 V CB 0.855 32.575 31.823 -0.172 0.000 0.981 24 V HN 0.549 nan 8.190 nan 0.000 0.480 25 D N 3.295 123.669 120.400 -0.043 0.000 2.548 25 D HA -0.079 4.561 4.640 -0.001 0.000 0.231 25 D C 1.267 177.543 176.300 -0.041 0.000 1.142 25 D CA 0.603 54.595 54.000 -0.014 0.000 0.866 25 D CB 0.667 41.516 40.800 0.082 0.000 1.190 25 D HN 0.715 nan 8.370 nan 0.000 0.469 26 E N 0.975 121.127 120.200 -0.080 0.000 2.114 26 E HA -0.273 4.077 4.350 -0.001 0.000 0.199 26 E C 1.684 178.222 176.600 -0.104 0.000 1.008 26 E CA 1.753 58.096 56.400 -0.095 0.000 0.810 26 E CB 0.060 29.713 29.700 -0.078 0.000 0.739 26 E HN 0.606 nan 8.360 nan 0.000 0.456 27 S N -0.766 114.839 115.700 -0.158 0.000 2.447 27 S HA -0.095 4.375 4.470 -0.001 0.000 0.233 27 S C 1.250 175.539 174.600 -0.518 0.000 1.006 27 S CA 0.590 58.586 58.200 -0.341 0.000 0.957 27 S CB -0.055 62.865 63.200 -0.467 0.000 0.773 27 S HN 0.184 nan 8.310 nan 0.000 0.507 28 F N 1.448 121.399 119.950 0.003 0.000 2.653 28 F HA 0.431 4.958 4.527 -0.001 0.000 0.304 28 F C 2.102 177.944 175.800 0.070 0.000 1.092 28 F CA -0.847 57.174 58.000 0.035 0.000 1.279 28 F CB -0.074 38.938 39.000 0.022 0.000 1.044 28 F HN 0.135 nan 8.300 nan 0.000 0.564 29 Q N 0.421 120.293 119.800 0.120 0.000 2.123 29 Q HA -0.075 4.264 4.340 -0.001 0.000 0.199 29 Q C -0.643 175.565 176.000 0.346 0.000 0.966 29 Q CA 1.248 57.153 55.803 0.170 0.000 0.845 29 Q CB -0.956 27.727 28.738 -0.090 0.000 0.907 29 Q HN 0.246 nan 8.270 nan 0.000 0.439 30 P HA -0.087 nan 4.420 nan 0.000 0.220 30 P C 0.876 178.333 177.300 0.262 0.000 1.148 30 P CA 1.288 64.534 63.100 0.242 0.000 0.803 30 P CB 0.022 31.812 31.700 0.150 0.000 0.782 31 T N -0.582 114.137 114.554 0.274 0.000 2.812 31 T HA -0.053 4.297 4.350 -0.001 0.000 0.264 31 T C 1.928 176.825 174.700 0.328 0.000 1.042 31 T CA 1.481 63.759 62.100 0.296 0.000 1.140 31 T CB -0.827 68.270 68.868 0.382 0.000 0.870 31 T HN 0.033 nan 8.240 nan 0.000 0.445 32 A N 0.991 124.037 122.820 0.378 0.000 1.933 32 A HA -0.043 4.276 4.320 -0.001 0.000 0.218 32 A C 2.550 180.458 177.584 0.541 0.000 1.175 32 A CA 1.264 53.549 52.037 0.414 0.000 0.628 32 A CB -0.960 18.357 19.000 0.528 0.000 0.814 32 A HN 0.354 nan 8.150 nan 0.000 0.444 33 V N -0.253 119.981 119.914 0.533 0.000 2.307 33 V HA -0.146 3.974 4.120 -0.001 0.000 0.245 33 V C 2.825 179.010 176.094 0.152 0.000 1.045 33 V CA 1.953 64.463 62.300 0.351 0.000 1.024 33 V CB -1.387 30.628 31.823 0.319 0.000 0.651 33 V HN 0.597 nan 8.190 nan 0.000 0.449 34 G N -1.168 107.733 108.800 0.168 0.000 2.422 34 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.218 34 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.218 34 G C 1.571 176.504 174.900 0.055 0.000 1.146 34 G CA 0.859 45.998 45.100 0.065 0.000 0.769 34 G HN 0.460 nan 8.290 nan 0.000 0.547 35 F N 2.252 122.206 119.950 0.006 0.000 2.075 35 F HA 0.036 4.563 4.527 -0.000 0.000 0.297 35 F C 2.858 178.603 175.800 -0.092 0.000 1.113 35 F CA 1.583 59.564 58.000 -0.032 0.000 1.218 35 F CB -0.223 38.770 39.000 -0.012 0.000 0.984 35 F HN 0.221 nan 8.300 nan 0.000 0.472 36 A N -0.308 122.594 122.820 0.136 0.000 1.908 36 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 36 A C 2.189 179.635 177.584 -0.229 0.000 1.181 36 A CA 1.935 53.926 52.037 -0.076 0.000 0.627 36 A CB -0.962 17.908 19.000 -0.215 0.000 0.818 36 A HN 0.556 nan 8.150 nan 0.000 0.445 37 E N -0.498 119.552 120.200 -0.251 0.000 2.031 37 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 37 E C 2.375 178.788 176.600 -0.311 0.000 0.994 37 E CA 0.952 57.145 56.400 -0.344 0.000 0.800 37 E CB -0.246 29.192 29.700 -0.437 0.000 0.752 37 E HN 0.588 nan 8.360 nan 0.000 0.447 38 A N 1.441 124.088 122.820 -0.289 0.000 1.883 38 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 38 A C 2.199 179.605 177.584 -0.298 0.000 1.186 38 A CA 1.079 52.946 52.037 -0.283 0.000 0.624 38 A CB -0.808 18.012 19.000 -0.300 0.000 0.822 38 A HN 0.278 nan 8.150 nan 0.000 0.444 39 L N -0.923 120.078 121.223 -0.371 0.000 1.956 39 L HA -0.282 4.057 4.340 -0.001 0.000 0.216 39 L C 2.100 178.838 176.870 -0.220 0.000 1.073 39 L CA 2.442 57.089 54.840 -0.322 0.000 0.762 39 L CB -0.603 41.267 42.059 -0.315 0.000 0.889 39 L HN 0.592 nan 8.230 nan 0.000 0.433 40 N N -0.947 117.624 118.700 -0.214 0.000 2.063 40 N HA -0.015 4.725 4.740 -0.001 0.000 0.238 40 N C 0.226 175.629 175.510 -0.178 0.000 1.094 40 N CA -0.284 52.661 53.050 -0.175 0.000 1.128 40 N CB -0.093 38.290 38.487 -0.173 0.000 1.498 40 N HN 0.150 nan 8.380 nan 0.000 0.563 41 N N 2.294 120.873 118.700 -0.203 0.000 2.105 41 N HA -0.152 4.587 4.740 -0.001 0.000 0.270 41 N C -0.700 174.696 175.510 -0.190 0.000 1.248 41 N CA 0.788 53.714 53.050 -0.206 0.000 1.144 41 N CB -0.242 38.059 38.487 -0.309 0.000 1.460 41 N HN 0.304 nan 8.380 nan 0.000 0.482 42 K N 1.244 121.560 120.400 -0.140 0.000 2.435 42 K HA 0.141 4.461 4.320 -0.001 0.000 0.251 42 K C -0.454 176.095 176.600 -0.085 0.000 0.954 42 K CA -0.637 55.577 56.287 -0.122 0.000 0.820 42 K CB 1.439 33.862 32.500 -0.129 0.000 1.292 42 K HN -0.009 nan 8.250 nan 0.000 0.436 43 D N 1.939 122.296 120.400 -0.072 0.000 2.556 43 D HA 0.142 4.781 4.640 -0.001 0.000 0.260 43 D C -0.406 175.862 176.300 -0.053 0.000 1.329 43 D CA 0.356 54.325 54.000 -0.052 0.000 1.088 43 D CB 0.163 40.939 40.800 -0.040 0.000 0.925 43 D HN 0.211 nan 8.370 nan 0.000 0.247 44 K N -0.022 120.350 120.400 -0.047 0.000 2.316 44 K HA 0.302 4.622 4.320 -0.001 0.000 0.251 44 K C -2.121 174.449 176.600 -0.050 0.000 0.934 44 K CA -2.102 54.158 56.287 -0.045 0.000 0.802 44 K CB 2.732 35.212 32.500 -0.034 0.000 1.171 44 K HN -0.119 nan 8.250 nan 0.000 0.426 45 P HA -0.227 nan 4.420 nan 0.000 0.216 45 P C 0.095 177.368 177.300 -0.046 0.000 1.154 45 P CA 1.509 64.574 63.100 -0.058 0.000 0.865 45 P CB 0.303 31.969 31.700 -0.056 0.000 0.789 46 E N -0.954 119.225 120.200 -0.036 0.000 2.268 46 E HA -0.128 4.222 4.350 -0.001 0.000 0.195 46 E C 1.191 177.776 176.600 -0.025 0.000 0.995 46 E CA 1.001 57.384 56.400 -0.027 0.000 0.836 46 E CB -0.503 29.184 29.700 -0.021 0.000 0.763 46 E HN 0.421 nan 8.360 nan 0.000 0.491 47 D N 0.166 120.549 120.400 -0.029 0.000 2.417 47 D HA 0.112 4.751 4.640 -0.001 0.000 0.207 47 D C 0.318 176.600 176.300 -0.030 0.000 1.075 47 D CA 0.131 54.116 54.000 -0.024 0.000 0.851 47 D CB 0.207 40.994 40.800 -0.022 0.000 0.976 47 D HN 0.094 nan 8.370 nan 0.000 0.505 48 A N 1.573 124.366 122.820 -0.044 0.000 2.545 48 A HA 0.236 4.555 4.320 -0.001 0.000 0.253 48 A C 0.349 177.908 177.584 -0.042 0.000 1.074 48 A CA 0.216 52.219 52.037 -0.057 0.000 0.760 48 A CB 0.266 19.217 19.000 -0.082 0.000 1.005 48 A HN -0.019 nan 8.150 nan 0.000 0.506 49 V N 4.246 124.140 119.914 -0.034 0.000 2.630 49 V HA 0.358 4.477 4.120 -0.001 0.000 0.305 49 V C 0.145 176.228 176.094 -0.018 0.000 1.046 49 V CA -0.758 61.535 62.300 -0.012 0.000 0.934 49 V CB 1.803 33.633 31.823 0.012 0.000 1.003 49 V HN 0.802 nan 8.190 nan 0.000 0.451 50 L N 3.552 124.776 121.223 0.001 0.000 2.276 50 L HA 0.510 4.850 4.340 -0.001 0.000 0.286 50 L C -0.802 176.101 176.870 0.055 0.000 1.024 50 L CA -0.242 54.604 54.840 0.010 0.000 0.826 50 L CB 1.230 43.296 42.059 0.011 0.000 1.211 50 L HN 0.759 nan 8.230 nan 0.000 0.422 51 D N 3.590 124.051 120.400 0.101 0.000 2.479 51 D HA 0.151 4.791 4.640 -0.001 0.000 0.218 51 D C 1.048 177.450 176.300 0.170 0.000 1.131 51 D CA -0.372 53.723 54.000 0.160 0.000 0.916 51 D CB 1.172 42.138 40.800 0.277 0.000 1.022 51 D HN 0.352 nan 8.370 nan 0.000 0.515 52 V N 3.151 123.133 119.914 0.112 0.000 2.626 52 V HA -0.197 3.922 4.120 -0.001 0.000 0.252 52 V C 2.297 178.453 176.094 0.105 0.000 1.067 52 V CA 1.421 63.783 62.300 0.104 0.000 1.081 52 V CB -0.500 31.366 31.823 0.072 0.000 0.686 52 V HN 0.542 nan 8.190 nan 0.000 0.468 53 Q N 0.335 120.189 119.800 0.090 0.000 2.083 53 Q HA -0.050 4.290 4.340 -0.001 0.000 0.198 53 Q C 2.347 178.389 176.000 0.071 0.000 0.969 53 Q CA 1.691 57.533 55.803 0.064 0.000 0.838 53 Q CB -0.545 28.215 28.738 0.038 0.000 0.900 53 Q HN 0.648 nan 8.270 nan 0.000 0.436 54 G N 0.450 109.316 108.800 0.109 0.000 2.421 54 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.216 54 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.216 54 G C 1.354 176.398 174.900 0.240 0.000 1.171 54 G CA 0.794 45.937 45.100 0.072 0.000 0.775 54 G HN 0.324 nan 8.290 nan 0.000 0.543 55 I N 1.217 122.002 120.570 0.358 0.000 2.315 55 I HA -0.116 4.054 4.170 -0.001 0.000 0.248 55 I C 3.233 179.480 176.117 0.216 0.000 1.117 55 I CA 0.806 62.311 61.300 0.342 0.000 1.404 55 I CB -0.120 38.023 38.000 0.240 0.000 1.071 55 I HN 0.254 nan 8.210 nan 0.000 0.419 56 A N 0.266 123.175 122.820 0.149 0.000 1.930 56 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 56 A C 2.354 179.990 177.584 0.087 0.000 1.175 56 A CA 2.243 54.342 52.037 0.105 0.000 0.627 56 A CB -0.871 18.173 19.000 0.073 0.000 0.815 56 A HN 0.356 nan 8.150 nan 0.000 0.443 57 T N -1.230 113.363 114.554 0.065 0.000 2.851 57 T HA -0.051 4.298 4.350 -0.001 0.000 0.262 57 T C 1.741 176.465 174.700 0.040 0.000 1.043 57 T CA 1.362 63.478 62.100 0.027 0.000 1.140 57 T CB -0.200 68.654 68.868 -0.024 0.000 0.872 57 T HN 0.172 nan 8.240 nan 0.000 0.446 58 V N 1.467 121.421 119.914 0.067 0.000 3.306 58 V HA -0.060 4.060 4.120 -0.001 0.000 0.264 58 V C 2.239 178.436 176.094 0.171 0.000 1.149 58 V CA 1.438 63.796 62.300 0.096 0.000 1.143 58 V CB -0.820 31.078 31.823 0.124 0.000 0.767 58 V HN 0.516 nan 8.190 nan 0.000 0.476 59 T N 1.448 116.123 114.554 0.201 0.000 2.737 59 T HA -0.058 4.291 4.350 -0.001 0.000 0.265 59 T C -0.187 174.663 174.700 0.249 0.000 1.038 59 T CA 1.945 64.205 62.100 0.266 0.000 1.144 59 T CB -1.135 67.896 68.868 0.273 0.000 0.866 59 T HN 0.489 nan 8.240 nan 0.000 0.434 60 P HA -0.012 nan 4.420 nan 0.000 0.216 60 P C 1.503 178.883 177.300 0.132 0.000 1.150 60 P CA 1.234 64.413 63.100 0.132 0.000 0.837 60 P CB -0.225 31.525 31.700 0.083 0.000 0.786 61 A N -0.538 122.350 122.820 0.113 0.000 1.883 61 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 61 A C 2.206 179.868 177.584 0.131 0.000 1.186 61 A CA 1.731 53.825 52.037 0.095 0.000 0.624 61 A CB -1.701 17.337 19.000 0.064 0.000 0.822 61 A HN 0.136 nan 8.150 nan 0.000 0.444 62 I N -0.570 120.106 120.570 0.176 0.000 2.315 62 I HA -0.185 3.984 4.170 -0.001 0.000 0.248 62 I C 2.292 178.601 176.117 0.320 0.000 1.117 62 I CA 0.879 62.300 61.300 0.202 0.000 1.404 62 I CB -0.255 37.853 38.000 0.180 0.000 1.071 62 I HN 0.146 nan 8.210 nan 0.000 0.419 63 V N 0.371 120.521 119.914 0.394 0.000 2.343 63 V HA -0.328 3.792 4.120 -0.001 0.000 0.247 63 V C 2.460 178.688 176.094 0.223 0.000 1.051 63 V CA 2.018 64.548 62.300 0.383 0.000 1.036 63 V CB -0.668 31.290 31.823 0.225 0.000 0.654 63 V HN 0.500 nan 8.190 nan 0.000 0.451 64 Q N -0.280 119.616 119.800 0.160 0.000 2.016 64 Q HA -0.175 4.165 4.340 -0.001 0.000 0.200 64 Q C 2.331 178.396 176.000 0.108 0.000 0.978 64 Q CA 1.801 57.669 55.803 0.109 0.000 0.833 64 Q CB -0.323 28.463 28.738 0.080 0.000 0.895 64 Q HN 0.617 nan 8.270 nan 0.000 0.427 65 A N 0.010 122.898 122.820 0.113 0.000 1.948 65 A HA -0.242 4.078 4.320 -0.001 0.000 0.220 65 A C 2.300 179.955 177.584 0.119 0.000 1.177 65 A CA 1.653 53.750 52.037 0.100 0.000 0.636 65 A CB -1.113 17.941 19.000 0.089 0.000 0.815 65 A HN 0.636 nan 8.150 nan 0.000 0.449 66 c N -1.421 117.282 118.600 0.171 0.000 2.446 66 c HA -0.028 4.541 4.570 -0.001 0.000 0.279 66 c C 2.994 177.172 174.090 0.148 0.000 1.366 66 c CA 1.408 57.853 56.329 0.192 0.000 1.763 66 c CB -1.411 41.291 42.510 0.320 0.000 1.929 66 c HN 0.658 nan 8.230 nan 0.000 0.509 67 T N 0.553 115.184 114.554 0.128 0.000 2.788 67 T HA -0.186 4.163 4.350 -0.001 0.000 0.268 67 T C 1.622 176.361 174.700 0.065 0.000 1.044 67 T CA 1.408 63.559 62.100 0.085 0.000 1.139 67 T CB -0.232 68.679 68.868 0.071 0.000 0.867 67 T HN 0.672 nan 8.240 nan 0.000 0.454 68 Q N 0.132 119.972 119.800 0.066 0.000 2.403 68 Q HA 0.102 4.441 4.340 -0.001 0.000 0.203 68 Q C 0.057 176.089 176.000 0.052 0.000 0.932 68 Q CA 0.321 56.155 55.803 0.051 0.000 0.945 68 Q CB 0.521 29.288 28.738 0.047 0.000 1.045 68 Q HN 0.177 nan 8.270 nan 0.000 0.511 69 D N -0.168 120.271 120.400 0.066 0.000 2.846 69 D HA 0.136 4.776 4.640 -0.001 0.000 0.279 69 D C -0.037 176.309 176.300 0.077 0.000 1.222 69 D CA -0.087 53.952 54.000 0.064 0.000 0.769 69 D CB 0.339 41.178 40.800 0.064 0.000 1.299 69 D HN -0.142 nan 8.370 nan 0.000 0.537 70 K N -0.198 120.243 120.400 0.067 0.000 2.283 70 K HA -0.074 4.246 4.320 -0.001 0.000 0.202 70 K C 1.142 177.786 176.600 0.073 0.000 1.048 70 K CA 1.098 57.428 56.287 0.072 0.000 0.948 70 K CB 0.349 32.879 32.500 0.049 0.000 0.742 70 K HN 0.328 nan 8.250 nan 0.000 0.458 71 Q N -0.268 119.571 119.800 0.064 0.000 2.247 71 Q HA 0.233 4.573 4.340 -0.001 0.000 0.204 71 Q C -0.168 175.879 176.000 0.077 0.000 0.872 71 Q CA -0.403 55.439 55.803 0.065 0.000 0.951 71 Q CB 1.093 29.860 28.738 0.049 0.000 1.099 71 Q HN 0.143 nan 8.270 nan 0.000 0.501 72 A N 1.778 124.649 122.820 0.085 0.000 2.366 72 A HA 0.116 4.436 4.320 -0.001 0.000 0.249 72 A C 0.061 177.716 177.584 0.119 0.000 1.084 72 A CA -0.469 51.619 52.037 0.086 0.000 0.794 72 A CB 0.240 19.286 19.000 0.076 0.000 1.034 72 A HN 0.328 nan 8.150 nan 0.000 0.491 73 N N 1.190 119.951 118.700 0.103 0.000 2.452 73 N HA -0.026 4.713 4.740 -0.001 0.000 0.266 73 N C 0.685 176.283 175.510 0.147 0.000 1.175 73 N CA -0.090 53.039 53.050 0.131 0.000 0.945 73 N CB 0.226 38.761 38.487 0.079 0.000 1.063 73 N HN 0.612 nan 8.380 nan 0.000 0.472 74 F N 6.282 126.280 119.950 0.080 0.000 2.091 74 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 74 F C 2.369 178.142 175.800 -0.045 0.000 1.103 74 F CA 1.764 59.779 58.000 0.026 0.000 1.228 74 F CB -0.159 38.929 39.000 0.148 0.000 0.984 74 F HN 0.597 nan 8.300 nan 0.000 0.477 75 K N 0.158 120.382 120.400 -0.292 0.000 2.211 75 K HA -0.180 4.139 4.320 -0.001 0.000 0.203 75 K C 1.384 177.803 176.600 -0.301 0.000 1.050 75 K CA 1.935 57.947 56.287 -0.458 0.000 0.945 75 K CB -0.720 31.635 32.500 -0.242 0.000 0.732 75 K HN 0.273 nan 8.250 nan 0.000 0.451 76 D N 1.173 121.477 120.400 -0.160 0.000 2.162 76 D HA -0.052 4.587 4.640 -0.001 0.000 0.203 76 D C 1.810 178.053 176.300 -0.096 0.000 0.967 76 D CA 0.721 54.662 54.000 -0.099 0.000 0.840 76 D CB 0.115 40.892 40.800 -0.038 0.000 0.972 76 D HN 0.197 nan 8.370 nan 0.000 0.482 77 K N 0.655 120.994 120.400 -0.102 0.000 2.147 77 K HA -0.049 4.270 4.320 -0.001 0.000 0.205 77 K C 2.146 178.674 176.600 -0.119 0.000 1.049 77 K CA 0.348 56.593 56.287 -0.071 0.000 0.936 77 K CB -0.270 32.221 32.500 -0.014 0.000 0.722 77 K HN 0.086 nan 8.250 nan 0.000 0.446 78 V N 1.874 121.617 119.914 -0.285 0.000 2.295 78 V HA -0.259 3.861 4.120 -0.001 0.000 0.246 78 V C 2.130 178.180 176.094 -0.073 0.000 1.049 78 V CA 1.781 63.926 62.300 -0.258 0.000 1.024 78 V CB -0.385 31.121 31.823 -0.530 0.000 0.648 78 V HN 0.335 nan 8.190 nan 0.000 0.447 79 K N 0.461 120.794 120.400 -0.111 0.000 2.063 79 K HA -0.105 4.215 4.320 -0.001 0.000 0.208 79 K C 2.240 178.875 176.600 0.059 0.000 1.048 79 K CA 1.542 57.813 56.287 -0.027 0.000 0.928 79 K CB -0.728 31.731 32.500 -0.068 0.000 0.713 79 K HN 0.534 nan 8.250 nan 0.000 0.442 80 G N 1.663 110.475 108.800 0.020 0.000 2.453 80 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.215 80 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.215 80 G C 1.348 176.279 174.900 0.051 0.000 1.201 80 G CA 0.524 45.643 45.100 0.031 0.000 0.784 80 G HN 0.127 nan 8.290 nan 0.000 0.545 81 E N -0.066 120.167 120.200 0.055 0.000 2.070 81 E HA -0.146 4.203 4.350 -0.001 0.000 0.197 81 E C 2.008 178.646 176.600 0.064 0.000 1.004 81 E CA 0.693 57.126 56.400 0.056 0.000 0.805 81 E CB -0.497 29.245 29.700 0.070 0.000 0.744 81 E HN 0.672 nan 8.360 nan 0.000 0.451 82 W N 2.013 123.288 121.300 -0.042 0.000 2.342 82 W HA -0.201 4.458 4.660 -0.001 0.000 0.297 82 W C 1.157 177.659 176.519 -0.027 0.000 1.213 82 W CA 1.575 58.899 57.345 -0.035 0.000 1.251 82 W CB -0.041 29.387 29.460 -0.053 0.000 1.136 82 W HN 0.052 nan 8.180 nan 0.000 0.526 83 D N 0.091 120.547 120.400 0.092 0.000 2.084 83 D HA -0.146 4.494 4.640 -0.001 0.000 0.196 83 D C 1.417 177.685 176.300 -0.054 0.000 0.985 83 D CA 1.275 55.291 54.000 0.027 0.000 0.826 83 D CB -0.596 40.239 40.800 0.059 0.000 0.978 83 D HN -0.010 nan 8.370 nan 0.000 0.456 84 K N 1.528 121.905 120.400 -0.040 0.000 2.686 84 K HA 0.060 4.379 4.320 -0.001 0.000 0.244 84 K C -0.025 176.517 176.600 -0.096 0.000 1.262 84 K CA -0.017 56.239 56.287 -0.052 0.000 1.199 84 K CB -1.014 31.472 32.500 -0.024 0.000 1.428 84 K HN 0.135 nan 8.250 nan 0.000 0.247 85 I N 0.000 120.475 120.570 -0.158 0.000 2.984 85 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 85 I CA 0.000 61.167 61.300 -0.222 0.000 1.566 85 I CB 0.000 37.916 38.000 -0.140 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494