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 3od8_1_C DATA FIRST_RESID 5 DATA SEQUENCE SDKLYRVEYA KSGRASCKKC SESIPKDSLR XAIXVQSPXF DGKVPHWYHF DATA SEQUENCE SCFWKVGHSI RHPDVEVDGF SELRWDDQQK VKKTAEA 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.588 174.600 -0.021 0.000 1.055 5 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 5 S CB 0.000 63.203 63.200 0.004 0.000 0.593 6 D N 1.492 121.878 120.400 -0.023 0.000 2.369 6 D HA 0.209 4.850 4.640 0.000 0.000 0.211 6 D C -0.019 176.246 176.300 -0.059 0.000 1.077 6 D CA 0.236 54.213 54.000 -0.039 0.000 0.842 6 D CB 0.383 41.167 40.800 -0.027 0.000 0.947 6 D HN 0.368 nan 8.370 nan 0.000 0.509 7 K N 0.622 120.991 120.400 -0.053 0.000 2.258 7 K HA 0.248 4.568 4.320 0.000 0.000 0.264 7 K C 1.228 177.727 176.600 -0.168 0.000 1.007 7 K CA -0.251 55.993 56.287 -0.070 0.000 0.941 7 K CB 1.669 34.162 32.500 -0.012 0.000 0.966 7 K HN -0.073 nan 8.250 nan 0.000 0.480 8 L N 1.392 122.424 121.223 -0.318 0.000 2.446 8 L HA 0.058 4.398 4.340 0.000 0.000 0.219 8 L C -0.061 176.343 176.870 -0.776 0.000 1.116 8 L CA 0.517 54.978 54.840 -0.632 0.000 0.844 8 L CB -0.027 41.455 42.059 -0.962 0.000 0.970 8 L HN 0.530 nan 8.230 nan 0.000 0.457 9 Y N -0.848 119.419 120.300 -0.055 0.000 2.576 9 Y HA 0.637 5.187 4.550 0.000 0.000 0.346 9 Y C -0.111 175.732 175.900 -0.095 0.000 1.018 9 Y CA -1.351 56.693 58.100 -0.093 0.000 1.050 9 Y CB 1.501 39.895 38.460 -0.111 0.000 1.280 9 Y HN -0.170 nan 8.280 nan 0.000 0.474 10 R N 0.696 121.216 120.500 0.032 0.000 2.651 10 R HA 0.866 5.206 4.340 0.000 0.000 0.278 10 R C -2.525 173.817 176.300 0.070 0.000 1.010 10 R CA -0.791 55.333 56.100 0.040 0.000 0.896 10 R CB 2.231 32.534 30.300 0.005 0.000 1.211 10 R HN 0.649 nan 8.270 nan 0.000 0.456 11 V N 3.761 123.740 119.914 0.108 0.000 2.760 11 V HA 0.716 4.836 4.120 0.000 0.000 0.309 11 V C -1.636 174.477 176.094 0.030 0.000 1.077 11 V CA 0.014 62.364 62.300 0.083 0.000 0.910 11 V CB 1.807 33.652 31.823 0.036 0.000 1.008 11 V HN 1.049 nan 8.190 nan 0.000 0.424 12 E N 4.403 124.565 120.200 -0.065 0.000 2.417 12 E HA 0.351 4.701 4.350 0.000 0.000 0.280 12 E C -2.072 174.329 176.600 -0.331 0.000 1.112 12 E CA -0.937 55.347 56.400 -0.193 0.000 0.863 12 E CB 0.968 30.665 29.700 -0.004 0.000 1.346 12 E HN 0.469 nan 8.360 nan 0.000 0.443 13 Y N 0.798 121.066 120.300 -0.053 0.000 2.335 13 Y HA 0.444 4.994 4.550 -0.000 0.000 0.331 13 Y C 0.849 176.664 175.900 -0.141 0.000 1.094 13 Y CA 0.005 58.057 58.100 -0.081 0.000 1.253 13 Y CB 1.191 39.616 38.460 -0.058 0.000 1.203 13 Y HN 0.632 nan 8.280 nan 0.000 0.508 14 A N 4.351 127.140 122.820 -0.052 0.000 2.537 14 A HA 0.015 4.335 4.320 0.000 0.000 0.260 14 A C 1.192 178.706 177.584 -0.116 0.000 1.082 14 A CA -0.290 51.627 52.037 -0.200 0.000 0.765 14 A CB -0.045 18.839 19.000 -0.193 0.000 1.019 14 A HN 0.995 nan 8.150 nan 0.000 0.507 15 K N 1.466 121.781 120.400 -0.141 0.000 2.209 15 K HA -0.067 4.253 4.320 0.000 0.000 0.204 15 K C 1.041 177.605 176.600 -0.061 0.000 1.048 15 K CA 1.430 57.677 56.287 -0.066 0.000 0.940 15 K CB -0.107 32.369 32.500 -0.041 0.000 0.729 15 K HN 0.840 nan 8.250 nan 0.000 0.451 16 S N -2.261 113.384 115.700 -0.092 0.000 2.720 16 S HA 0.469 4.939 4.470 0.000 0.000 0.287 16 S C 0.519 175.071 174.600 -0.079 0.000 1.168 16 S CA -0.574 57.587 58.200 -0.065 0.000 0.832 16 S CB 1.723 64.893 63.200 -0.050 0.000 1.166 16 S HN 0.053 nan 8.310 nan 0.000 0.493 17 G N -0.376 108.394 108.800 -0.050 0.000 3.337 17 G HA2 0.214 4.174 3.960 0.000 0.000 0.246 17 G HA3 0.214 4.174 3.960 0.000 0.000 0.246 17 G C 0.891 175.768 174.900 -0.039 0.000 1.131 17 G CA -0.426 44.649 45.100 -0.041 0.000 0.773 17 G HN 0.645 nan 8.290 nan 0.000 0.544 18 R N 0.082 120.554 120.500 -0.047 0.000 2.223 18 R HA 0.270 4.610 4.340 0.000 0.000 0.198 18 R C 1.332 177.614 176.300 -0.031 0.000 0.984 18 R CA 0.258 56.341 56.100 -0.028 0.000 1.018 18 R CB 0.271 30.563 30.300 -0.014 0.000 0.945 18 R HN 0.259 nan 8.270 nan 0.000 0.479 19 A N 1.563 124.343 122.820 -0.067 0.000 2.511 19 A HA 0.166 4.486 4.320 0.000 0.000 0.242 19 A C -0.077 177.477 177.584 -0.050 0.000 1.069 19 A CA 0.184 52.197 52.037 -0.041 0.000 0.763 19 A CB 0.387 19.307 19.000 -0.133 0.000 1.001 19 A HN 0.100 nan 8.150 nan 0.000 0.498 20 S N 1.056 116.740 115.700 -0.026 0.000 2.457 20 S HA 0.277 4.747 4.470 0.000 0.000 0.289 20 S C 0.163 174.696 174.600 -0.113 0.000 1.163 20 S CA -0.482 57.683 58.200 -0.059 0.000 1.078 20 S CB 0.910 64.085 63.200 -0.043 0.000 0.987 20 S HN 0.921 nan 8.310 nan 0.000 0.482 21 C N 5.441 124.634 119.300 -0.178 0.000 2.638 21 C HA 0.109 4.569 4.460 0.000 0.000 0.410 21 C C 1.806 176.654 174.990 -0.236 0.000 1.404 21 C CA -0.262 58.613 59.018 -0.239 0.000 1.651 21 C CB -0.762 26.837 27.740 -0.235 0.000 2.495 21 C HN 0.843 nan 8.230 nan 0.000 0.606 22 K N 4.019 124.132 120.400 -0.480 0.000 2.152 22 K HA -0.160 4.160 4.320 0.000 0.000 0.206 22 K C 2.003 178.476 176.600 -0.212 0.000 1.048 22 K CA 1.591 57.604 56.287 -0.456 0.000 0.933 22 K CB -0.268 31.792 32.500 -0.733 0.000 0.721 22 K HN 0.828 nan 8.250 nan 0.000 0.447 23 K N 0.567 120.903 120.400 -0.108 0.000 1.995 23 K HA -0.098 4.222 4.320 0.000 0.000 0.207 23 K C 2.253 178.900 176.600 0.079 0.000 1.041 23 K CA 1.668 58.014 56.287 0.099 0.000 0.942 23 K CB -0.050 32.612 32.500 0.269 0.000 0.731 23 K HN 0.320 nan 8.250 nan 0.000 0.439 24 C N -0.807 118.563 119.300 0.116 0.000 2.780 24 C HA 0.424 4.884 4.460 0.000 0.000 0.267 24 C C 1.230 176.272 174.990 0.087 0.000 1.266 24 C CA 0.083 59.171 59.018 0.116 0.000 1.709 24 C CB 0.132 27.973 27.740 0.169 0.000 1.975 24 C HN 0.567 nan 8.230 nan 0.000 0.582 25 S N 0.385 116.118 115.700 0.054 0.000 2.857 25 S HA -0.180 4.290 4.470 0.000 0.000 0.268 25 S C -0.060 174.571 174.600 0.053 0.000 1.297 25 S CA 1.423 59.637 58.200 0.023 0.000 1.280 25 S CB -1.430 61.779 63.200 0.016 0.000 1.562 25 S HN 0.922 nan 8.310 nan 0.000 0.661 26 E N 1.474 121.751 120.200 0.129 0.000 2.349 26 E HA 0.429 4.779 4.350 0.000 0.000 0.262 26 E C 0.258 176.947 176.600 0.149 0.000 1.088 26 E CA -0.225 56.268 56.400 0.156 0.000 0.899 26 E CB 0.580 30.395 29.700 0.192 0.000 1.044 26 E HN 0.269 nan 8.360 nan 0.000 0.420 27 S N 1.042 116.810 115.700 0.113 0.000 2.579 27 S HA 0.140 4.610 4.470 0.000 0.000 0.275 27 S C 0.302 174.981 174.600 0.131 0.000 1.345 27 S CA -0.233 58.007 58.200 0.066 0.000 1.031 27 S CB 0.229 63.457 63.200 0.047 0.000 0.892 27 S HN 0.294 nan 8.310 nan 0.000 0.529 28 I N 3.571 124.137 120.570 -0.006 0.000 2.328 28 I HA 0.283 4.453 4.170 0.000 0.000 0.287 28 I C -2.412 173.707 176.117 0.003 0.000 1.012 28 I CA -2.479 58.816 61.300 -0.009 0.000 1.195 28 I CB 1.176 39.055 38.000 -0.201 0.000 1.350 28 I HN 0.295 nan 8.210 nan 0.000 0.464 29 P HA -0.001 nan 4.420 nan 0.000 0.268 29 P C -0.368 176.932 177.300 -0.000 0.000 1.205 29 P CA -0.355 62.764 63.100 0.031 0.000 0.771 29 P CB 0.512 32.243 31.700 0.052 0.000 0.858 30 K N 2.842 123.233 120.400 -0.015 0.000 2.561 30 K HA -0.131 4.189 4.320 0.000 0.000 0.280 30 K C 0.344 176.940 176.600 -0.007 0.000 0.975 30 K CA 0.747 57.018 56.287 -0.026 0.000 1.024 30 K CB -0.205 32.281 32.500 -0.024 0.000 0.883 30 K HN 0.509 nan 8.250 nan 0.000 0.496 31 D N 0.253 120.655 120.400 0.002 0.000 2.837 31 D HA -0.198 4.442 4.640 0.000 0.000 0.195 31 D C -0.217 176.154 176.300 0.119 0.000 1.033 31 D CA 1.695 55.718 54.000 0.039 0.000 1.021 31 D CB -1.373 39.407 40.800 -0.033 0.000 1.101 31 D HN 0.663 nan 8.370 nan 0.000 0.431 32 S N 0.073 115.826 115.700 0.089 0.000 2.593 32 S HA 0.358 4.828 4.470 0.000 0.000 0.269 32 S C 0.188 174.870 174.600 0.136 0.000 1.334 32 S CA -0.892 57.382 58.200 0.122 0.000 1.015 32 S CB 1.980 65.240 63.200 0.099 0.000 0.912 32 S HN 0.238 nan 8.310 nan 0.000 0.541 33 L N 2.962 124.260 121.223 0.125 0.000 2.369 33 L HA 0.395 4.735 4.340 0.000 0.000 0.279 33 L C 0.423 177.351 176.870 0.097 0.000 1.108 33 L CA 0.343 55.188 54.840 0.008 0.000 0.852 33 L CB -0.274 41.731 42.059 -0.090 0.000 1.169 33 L HN 0.956 nan 8.230 nan 0.000 0.452 40 Q N 1.865 121.534 119.800 -0.219 0.000 2.332 40 Q HA 0.601 4.941 4.340 0.000 0.000 0.263 40 Q C 0.122 175.968 176.000 -0.258 0.000 0.979 40 Q CA 1.107 56.775 55.803 -0.226 0.000 0.885 40 Q CB 1.361 29.992 28.738 -0.178 0.000 1.218 40 Q HN 1.469 nan 8.270 nan 0.000 0.405 41 S N 5.117 120.589 115.700 -0.380 0.000 2.584 41 S HA 0.580 5.051 4.470 0.000 0.000 0.273 41 S C -2.162 172.263 174.600 -0.292 0.000 1.311 41 S CA -1.217 56.743 58.200 -0.399 0.000 1.034 41 S CB 0.375 63.076 63.200 -0.832 0.000 0.939 41 S HN 0.729 nan 8.310 nan 0.000 0.513 45 D N 1.159 121.626 120.400 0.111 0.000 2.435 45 D HA 0.553 5.193 4.640 0.000 0.000 0.230 45 D C 0.067 176.372 176.300 0.009 0.000 1.215 45 D CA 1.112 55.100 54.000 -0.019 0.000 0.947 45 D CB 0.348 41.174 40.800 0.043 0.000 1.048 45 D HN 1.152 nan 8.370 nan 0.000 0.512 46 G N 2.085 110.711 108.800 -0.291 0.000 2.338 46 G HA2 0.197 4.157 3.960 0.000 0.000 0.295 46 G HA3 0.197 4.157 3.960 0.000 0.000 0.295 46 G C -1.222 173.508 174.900 -0.283 0.000 1.461 46 G CA -1.044 43.989 45.100 -0.111 0.000 0.817 46 G HN 0.233 nan 8.290 nan 0.000 0.556 47 K N -0.187 120.161 120.400 -0.087 0.000 2.205 47 K HA 0.601 4.921 4.320 0.000 0.000 0.279 47 K C 0.136 176.717 176.600 -0.031 0.000 1.027 47 K CA -0.594 55.629 56.287 -0.107 0.000 0.932 47 K CB 1.923 34.375 32.500 -0.079 0.000 1.032 47 K HN 0.734 nan 8.250 nan 0.000 0.466 48 V N 0.101 119.968 119.914 -0.079 0.000 2.823 48 V HA 0.558 4.678 4.120 0.000 0.000 0.312 48 V C -2.698 173.329 176.094 -0.112 0.000 1.072 48 V CA -2.901 59.395 62.300 -0.006 0.000 0.937 48 V CB 1.447 33.315 31.823 0.075 0.000 1.013 48 V HN 0.591 nan 8.190 nan 0.000 0.430 49 P HA 0.359 nan 4.420 nan 0.000 0.279 49 P C -0.837 176.287 177.300 -0.294 0.000 1.239 49 P CA 0.125 62.936 63.100 -0.483 0.000 0.789 49 P CB 0.146 31.165 31.700 -1.135 0.000 0.933 50 H N 1.729 120.572 119.070 -0.378 0.000 2.685 50 H HA 0.158 4.714 4.556 0.000 0.000 0.286 50 H C -0.433 174.776 175.328 -0.199 0.000 1.102 50 H CA -0.498 55.415 56.048 -0.226 0.000 1.254 50 H CB 0.396 30.125 29.762 -0.056 0.000 1.397 50 H HN 0.456 nan 8.280 nan 0.000 0.473 51 W N 3.358 124.657 121.300 -0.000 0.000 2.261 51 W HA 0.237 4.897 4.660 -0.000 0.000 0.323 51 W C -0.494 175.915 176.519 -0.184 0.000 1.243 51 W CA -0.404 56.940 57.345 -0.001 0.000 1.210 51 W CB 0.644 30.073 29.460 -0.052 0.000 1.149 51 W HN 0.506 nan 8.180 nan 0.000 0.562 52 Y N 0.156 120.656 120.300 0.334 0.000 2.512 52 Y HA 0.256 4.806 4.550 0.000 0.000 0.348 52 Y C 0.228 176.205 175.900 0.128 0.000 0.990 52 Y CA -1.505 56.706 58.100 0.185 0.000 1.033 52 Y CB 1.210 39.834 38.460 0.273 0.000 1.259 52 Y HN 0.330 nan 8.280 nan 0.000 0.461 53 H N 1.225 120.491 119.070 0.328 0.000 3.058 53 H HA -0.111 4.445 4.556 0.000 0.000 0.347 53 H C 0.656 176.186 175.328 0.338 0.000 1.087 53 H CA 0.675 56.891 56.048 0.279 0.000 1.375 53 H CB 0.543 30.441 29.762 0.225 0.000 1.312 53 H HN 0.762 nan 8.280 nan 0.000 0.607 54 F N 1.666 121.807 119.950 0.318 0.000 2.065 54 F HA -0.319 4.208 4.527 -0.000 0.000 0.298 54 F C 2.403 178.445 175.800 0.403 0.000 1.112 54 F CA 2.045 60.220 58.000 0.291 0.000 1.212 54 F CB -0.497 38.649 39.000 0.243 0.000 0.975 54 F HN 0.614 nan 8.300 nan 0.000 0.476 55 S N -0.747 115.200 115.700 0.413 0.000 2.368 55 S HA -0.231 4.239 4.470 0.000 0.000 0.224 55 S C 2.216 176.952 174.600 0.227 0.000 1.029 55 S CA 1.207 59.584 58.200 0.294 0.000 0.988 55 S CB -1.620 61.747 63.200 0.278 0.000 0.838 55 S HN 0.514 nan 8.310 nan 0.000 0.462 56 C N 1.132 120.598 119.300 0.277 0.000 2.413 56 C HA 0.026 4.486 4.460 0.000 0.000 0.277 56 C C 2.325 177.399 174.990 0.140 0.000 1.265 56 C CA 0.710 59.889 59.018 0.269 0.000 1.752 56 C CB -1.815 26.178 27.740 0.421 0.000 1.998 56 C HN 0.662 nan 8.230 nan 0.000 0.489 57 F N 0.283 120.158 119.950 -0.125 0.000 2.134 57 F HA -0.137 4.390 4.527 0.000 0.000 0.299 57 F C 1.996 177.448 175.800 -0.580 0.000 1.097 57 F CA 1.661 59.303 58.000 -0.598 0.000 1.264 57 F CB -0.416 38.127 39.000 -0.762 0.000 1.001 57 F HN 0.306 nan 8.300 nan 0.000 0.479 58 W N 0.923 122.170 121.300 -0.088 0.000 2.467 58 W HA -0.007 4.653 4.660 0.000 0.000 0.275 58 W C 2.314 178.753 176.519 -0.134 0.000 1.239 58 W CA 0.739 58.013 57.345 -0.118 0.000 1.266 58 W CB -0.378 29.002 29.460 -0.133 0.000 1.112 58 W HN -0.143 nan 8.180 nan 0.000 0.576 59 K N 0.325 120.759 120.400 0.057 0.000 2.103 59 K HA -0.162 4.158 4.320 0.000 0.000 0.207 59 K C 1.760 178.310 176.600 -0.082 0.000 1.048 59 K CA 1.857 58.154 56.287 0.017 0.000 0.930 59 K CB -0.630 31.900 32.500 0.051 0.000 0.716 59 K HN 0.203 nan 8.250 nan 0.000 0.444 60 V N -1.707 118.085 119.914 -0.203 0.000 3.510 60 V HA 0.192 4.312 4.120 0.000 0.000 0.270 60 V C 0.533 176.349 176.094 -0.464 0.000 1.201 60 V CA 0.352 62.478 62.300 -0.290 0.000 1.166 60 V CB -1.085 30.556 31.823 -0.304 0.000 0.825 60 V HN 0.355 nan 8.190 nan 0.000 0.484 61 G N 0.719 109.255 108.800 -0.440 0.000 3.110 61 G HA2 -0.127 3.833 3.960 0.000 0.000 0.506 61 G HA3 -0.127 3.833 3.960 0.000 0.000 0.506 61 G C -0.526 173.999 174.900 -0.624 0.000 1.077 61 G CA -0.071 44.801 45.100 -0.380 0.000 0.960 61 G HN 0.814 nan 8.290 nan 0.000 0.434 62 H N 0.410 119.385 119.070 -0.159 0.000 2.747 62 H HA 0.717 5.273 4.556 0.000 0.000 0.371 62 H C 0.126 175.454 175.328 -0.001 0.000 1.161 62 H CA -0.185 55.775 56.048 -0.148 0.000 1.167 62 H CB 2.240 31.783 29.762 -0.366 0.000 1.732 62 H HN 0.789 nan 8.280 nan 0.000 0.544 63 S N 2.785 118.552 115.700 0.111 0.000 2.328 63 S HA 0.366 4.836 4.470 0.000 0.000 0.204 63 S C -0.298 174.342 174.600 0.066 0.000 1.475 63 S CA -0.737 57.509 58.200 0.076 0.000 1.148 63 S CB -1.100 62.117 63.200 0.029 0.000 1.077 63 S HN 0.416 nan 8.310 nan 0.000 0.479 64 I N 3.777 124.393 120.570 0.076 0.000 2.297 64 I HA 0.393 4.563 4.170 0.000 0.000 0.291 64 I C 1.346 177.440 176.117 -0.038 0.000 1.033 64 I CA -0.659 60.653 61.300 0.020 0.000 1.253 64 I CB 1.120 39.111 38.000 -0.015 0.000 1.396 64 I HN 0.538 nan 8.210 nan 0.000 0.476 65 R N 3.213 123.627 120.500 -0.143 0.000 2.140 65 R HA 0.106 4.446 4.340 0.000 0.000 0.213 65 R C 0.075 176.084 176.300 -0.484 0.000 1.059 65 R CA 0.701 56.587 56.100 -0.357 0.000 1.000 65 R CB 0.204 30.186 30.300 -0.529 0.000 0.910 65 R HN 0.551 nan 8.270 nan 0.000 0.455 66 H N -0.190 118.860 119.070 -0.035 0.000 2.423 66 H HA 0.224 4.780 4.556 0.000 0.000 0.237 66 H C -2.111 173.126 175.328 -0.152 0.000 1.391 66 H CA -2.580 53.416 56.048 -0.087 0.000 1.453 66 H CB 1.209 30.936 29.762 -0.059 0.000 1.484 66 H HN -0.054 nan 8.280 nan 0.000 0.505 67 P HA -0.225 nan 4.420 nan 0.000 0.215 67 P C 1.096 178.049 177.300 -0.579 0.000 1.163 67 P CA 1.848 64.766 63.100 -0.305 0.000 0.894 67 P CB 0.348 31.816 31.700 -0.386 0.000 0.791 68 D N -0.677 119.181 120.400 -0.903 0.000 2.172 68 D HA -0.186 4.454 4.640 0.000 0.000 0.196 68 D C 1.774 177.949 176.300 -0.209 0.000 0.999 68 D CA 1.483 55.018 54.000 -0.775 0.000 0.856 68 D CB -1.121 39.448 40.800 -0.385 0.000 0.934 68 D HN 0.233 nan 8.370 nan 0.000 0.453 69 V N -0.939 118.907 119.914 -0.113 0.000 3.125 69 V HA 0.077 4.197 4.120 0.000 0.000 0.249 69 V C 1.572 177.685 176.094 0.032 0.000 1.113 69 V CA 0.745 63.038 62.300 -0.012 0.000 1.106 69 V CB 0.029 31.848 31.823 -0.008 0.000 0.768 69 V HN 0.084 nan 8.190 nan 0.000 0.468 70 E N 0.591 120.820 120.200 0.048 0.000 2.318 70 E HA 0.151 4.501 4.350 0.000 0.000 0.193 70 E C 0.250 176.951 176.600 0.168 0.000 0.998 70 E CA 0.447 56.920 56.400 0.123 0.000 0.859 70 E CB 0.697 30.505 29.700 0.180 0.000 0.812 70 E HN 0.538 nan 8.360 nan 0.000 0.492 71 V N 2.882 122.863 119.914 0.112 0.000 2.294 71 V HA 0.078 4.198 4.120 0.000 0.000 0.272 71 V C -0.302 175.881 176.094 0.148 0.000 1.027 71 V CA -0.918 61.471 62.300 0.148 0.000 0.823 71 V CB 0.858 32.751 31.823 0.117 0.000 1.030 71 V HN 0.032 nan 8.190 nan 0.000 0.457 72 D N 3.935 124.404 120.400 0.116 0.000 2.583 72 D HA 0.275 4.915 4.640 0.000 0.000 0.232 72 D C 1.309 177.683 176.300 0.124 0.000 1.128 72 D CA 2.201 56.262 54.000 0.102 0.000 0.859 72 D CB 0.908 41.747 40.800 0.064 0.000 1.169 72 D HN 0.945 nan 8.370 nan 0.000 0.481 73 G N 3.135 112.011 108.800 0.126 0.000 2.175 73 G HA2 -0.363 3.597 3.960 0.000 0.000 0.244 73 G HA3 -0.363 3.597 3.960 0.000 0.000 0.244 73 G C 0.888 175.847 174.900 0.098 0.000 0.982 73 G CA 0.321 45.481 45.100 0.101 0.000 0.641 73 G HN 0.547 nan 8.290 nan 0.000 0.527 74 F N 2.920 122.880 119.950 0.016 0.000 2.171 74 F HA -0.058 4.469 4.527 0.000 0.000 0.300 74 F C 2.641 178.445 175.800 0.007 0.000 1.090 74 F CA 2.597 60.599 58.000 0.003 0.000 1.293 74 F CB -0.105 38.904 39.000 0.015 0.000 1.013 74 F HN 0.373 nan 8.300 nan 0.000 0.486 75 S N -1.001 114.746 115.700 0.079 0.000 2.453 75 S HA -0.119 4.351 4.470 0.000 0.000 0.231 75 S C 1.554 176.129 174.600 -0.042 0.000 1.005 75 S CA 0.969 59.178 58.200 0.015 0.000 0.949 75 S CB -0.390 62.884 63.200 0.124 0.000 0.774 75 S HN 0.413 nan 8.310 nan 0.000 0.510 76 E N 0.776 120.960 120.200 -0.027 0.000 2.482 76 E HA 0.284 4.634 4.350 0.000 0.000 0.196 76 E C 0.128 176.736 176.600 0.013 0.000 1.047 76 E CA -0.022 56.385 56.400 0.011 0.000 0.869 76 E CB -0.161 29.563 29.700 0.040 0.000 0.836 76 E HN 0.591 nan 8.360 nan 0.000 0.520 77 L N 1.086 122.243 121.223 -0.110 0.000 2.418 77 L HA 0.278 4.618 4.340 0.000 0.000 0.265 77 L C 0.736 177.617 176.870 0.018 0.000 1.143 77 L CA -0.608 54.190 54.840 -0.069 0.000 0.809 77 L CB 0.719 42.593 42.059 -0.310 0.000 1.124 77 L HN -0.049 nan 8.230 nan 0.000 0.456 78 R N 0.473 121.073 120.500 0.167 0.000 2.697 78 R HA -0.170 4.170 4.340 0.000 0.000 0.265 78 R C 0.611 176.960 176.300 0.081 0.000 1.009 78 R CA 0.357 56.532 56.100 0.126 0.000 1.099 78 R CB 0.390 30.764 30.300 0.123 0.000 0.965 78 R HN 0.646 nan 8.270 nan 0.000 0.428 79 W N 3.445 124.722 121.300 -0.038 0.000 2.338 79 W HA -0.232 4.428 4.660 -0.000 0.000 0.304 79 W C 1.791 178.286 176.519 -0.039 0.000 1.212 79 W CA 2.099 59.415 57.345 -0.048 0.000 1.264 79 W CB -0.035 29.411 29.460 -0.023 0.000 1.142 79 W HN 0.752 nan 8.180 nan 0.000 0.512 80 D N -0.939 119.591 120.400 0.218 0.000 2.178 80 D HA -0.231 4.409 4.640 0.000 0.000 0.201 80 D C 1.257 177.510 176.300 -0.077 0.000 0.980 80 D CA 1.708 55.767 54.000 0.097 0.000 0.842 80 D CB -0.966 39.907 40.800 0.122 0.000 0.948 80 D HN 0.203 nan 8.370 nan 0.000 0.472 81 D N 0.728 121.078 120.400 -0.085 0.000 2.194 81 D HA -0.076 4.564 4.640 0.000 0.000 0.204 81 D C 2.275 178.438 176.300 -0.229 0.000 0.964 81 D CA 0.471 54.384 54.000 -0.145 0.000 0.846 81 D CB -0.121 40.628 40.800 -0.084 0.000 0.962 81 D HN 0.404 nan 8.370 nan 0.000 0.490 82 Q N 0.269 119.846 119.800 -0.371 0.000 2.135 82 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 82 Q C 2.024 177.875 176.000 -0.249 0.000 0.981 82 Q CA 0.972 56.450 55.803 -0.542 0.000 0.856 82 Q CB 0.050 28.304 28.738 -0.806 0.000 0.902 82 Q HN 0.271 nan 8.270 nan 0.000 0.425 83 Q N 0.559 120.119 119.800 -0.400 0.000 2.137 83 Q HA -0.077 4.263 4.340 0.000 0.000 0.198 83 Q C 1.798 177.720 176.000 -0.131 0.000 0.960 83 Q CA 0.924 56.538 55.803 -0.315 0.000 0.847 83 Q CB -0.191 28.295 28.738 -0.420 0.000 0.915 83 Q HN 0.295 nan 8.270 nan 0.000 0.448 84 K N 0.542 120.871 120.400 -0.119 0.000 2.103 84 K HA -0.120 4.200 4.320 0.000 0.000 0.207 84 K C 1.996 178.623 176.600 0.045 0.000 1.048 84 K CA 1.149 57.392 56.287 -0.074 0.000 0.930 84 K CB 0.169 32.558 32.500 -0.184 0.000 0.716 84 K HN -0.011 nan 8.250 nan 0.000 0.444 85 V N 1.481 121.464 119.914 0.115 0.000 2.270 85 V HA -0.224 3.896 4.120 0.000 0.000 0.245 85 V C 2.265 178.427 176.094 0.113 0.000 1.043 85 V CA 1.708 64.178 62.300 0.282 0.000 1.014 85 V CB -0.415 31.677 31.823 0.447 0.000 0.645 85 V HN 0.330 nan 8.190 nan 0.000 0.447 86 K N -0.093 120.368 120.400 0.102 0.000 2.020 86 K HA -0.228 4.092 4.320 0.000 0.000 0.212 86 K C 2.347 178.899 176.600 -0.080 0.000 1.050 86 K CA 1.473 57.754 56.287 -0.009 0.000 0.929 86 K CB -0.251 32.246 32.500 -0.005 0.000 0.714 86 K HN 0.245 nan 8.250 nan 0.000 0.443 87 K N 0.253 120.607 120.400 -0.077 0.000 2.057 87 K HA -0.086 4.234 4.320 0.000 0.000 0.207 87 K C 2.199 178.694 176.600 -0.176 0.000 1.049 87 K CA 1.499 57.727 56.287 -0.098 0.000 0.931 87 K CB -0.672 31.787 32.500 -0.069 0.000 0.714 87 K HN 0.190 nan 8.250 nan 0.000 0.440 88 T N 1.302 115.705 114.554 -0.251 0.000 2.777 88 T HA -0.093 4.257 4.350 0.000 0.000 0.266 88 T C 1.961 176.201 174.700 -0.766 0.000 1.040 88 T CA 1.451 63.230 62.100 -0.534 0.000 1.141 88 T CB -0.235 68.176 68.868 -0.763 0.000 0.868 88 T HN 0.318 nan 8.240 nan 0.000 0.444 89 A N 1.748 124.158 122.820 -0.683 0.000 1.908 89 A HA -0.165 4.155 4.320 0.000 0.000 0.218 89 A C 2.177 179.618 177.584 -0.239 0.000 1.181 89 A CA 1.737 53.490 52.037 -0.473 0.000 0.627 89 A CB -0.589 18.330 19.000 -0.135 0.000 0.818 89 A HN 0.587 nan 8.150 nan 0.000 0.445 90 E N -0.081 120.007 120.200 -0.186 0.000 2.150 90 E HA 0.087 4.437 4.350 0.000 0.000 0.193 90 E C 1.213 177.743 176.600 -0.117 0.000 0.985 90 E CA 0.419 56.747 56.400 -0.120 0.000 0.814 90 E CB -0.228 29.419 29.700 -0.088 0.000 0.752 90 E HN 0.654 nan 8.360 nan 0.000 0.466 91 A N 0.000 122.725 122.820 -0.159 0.000 2.254 91 A HA 0.000 4.320 4.320 0.000 0.000 0.244 91 A CA 0.000 51.960 52.037 -0.129 0.000 0.836 91 A CB 0.000 18.920 19.000 -0.133 0.000 0.831 91 A HN 0.000 nan 8.150 nan 0.000 0.486