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_A 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 0.000 174.590 174.600 -0.017 0.000 1.055 5 S CA 0.000 58.201 58.200 0.002 0.000 1.107 5 S CB 0.000 63.206 63.200 0.009 0.000 0.593 6 D N 2.579 122.968 120.400 -0.020 0.000 2.388 6 D HA 0.233 4.875 4.640 0.002 0.000 0.221 6 D C 0.200 176.470 176.300 -0.050 0.000 1.133 6 D CA -0.229 53.748 54.000 -0.037 0.000 0.831 6 D CB 0.121 40.903 40.800 -0.030 0.000 0.962 6 D HN 0.376 nan 8.370 nan 0.000 0.502 7 K N 0.354 120.729 120.400 -0.042 0.000 2.202 7 K HA 0.279 4.600 4.320 0.002 0.000 0.264 7 K C 0.928 177.446 176.600 -0.136 0.000 1.010 7 K CA -0.490 55.770 56.287 -0.047 0.000 0.940 7 K CB 1.728 34.234 32.500 0.009 0.000 0.983 7 K HN 0.019 nan 8.250 nan 0.000 0.475 8 L N 1.210 122.285 121.223 -0.248 0.000 2.375 8 L HA 0.050 4.392 4.340 0.002 0.000 0.215 8 L C 0.019 176.447 176.870 -0.737 0.000 1.108 8 L CA 0.598 55.094 54.840 -0.573 0.000 0.830 8 L CB -0.061 41.471 42.059 -0.878 0.000 0.959 8 L HN 0.527 nan 8.230 nan 0.000 0.457 9 Y N -0.961 119.305 120.300 -0.056 0.000 2.536 9 Y HA 0.654 5.205 4.550 0.002 0.000 0.347 9 Y C -0.139 175.703 175.900 -0.097 0.000 1.000 9 Y CA -1.237 56.806 58.100 -0.095 0.000 1.051 9 Y CB 1.510 39.905 38.460 -0.108 0.000 1.259 9 Y HN -0.193 nan 8.280 nan 0.000 0.468 10 R N 0.670 121.185 120.500 0.024 0.000 2.725 10 R HA 0.858 5.199 4.340 0.002 0.000 0.277 10 R C -2.461 173.881 176.300 0.070 0.000 0.987 10 R CA -0.837 55.285 56.100 0.036 0.000 0.901 10 R CB 2.137 32.429 30.300 -0.014 0.000 1.207 10 R HN 0.643 nan 8.270 nan 0.000 0.463 11 V N 3.830 123.810 119.914 0.110 0.000 2.760 11 V HA 0.777 4.898 4.120 0.002 0.000 0.309 11 V C -1.683 174.428 176.094 0.030 0.000 1.077 11 V CA 0.051 62.400 62.300 0.082 0.000 0.910 11 V CB 1.711 33.558 31.823 0.040 0.000 1.008 11 V HN 1.034 nan 8.190 nan 0.000 0.424 12 E N 4.485 124.648 120.200 -0.061 0.000 2.403 12 E HA 0.341 4.693 4.350 0.002 0.000 0.280 12 E C -2.113 174.293 176.600 -0.322 0.000 1.101 12 E CA -0.908 55.360 56.400 -0.220 0.000 0.856 12 E CB 0.979 30.657 29.700 -0.037 0.000 1.303 12 E HN 0.476 nan 8.360 nan 0.000 0.441 13 Y N 0.946 121.206 120.300 -0.066 0.000 2.402 13 Y HA 0.429 4.980 4.550 0.002 0.000 0.333 13 Y C 0.889 176.697 175.900 -0.154 0.000 1.076 13 Y CA 0.106 58.150 58.100 -0.094 0.000 1.299 13 Y CB 1.014 39.433 38.460 -0.068 0.000 1.197 13 Y HN 0.630 nan 8.280 nan 0.000 0.517 14 A N 4.427 127.209 122.820 -0.063 0.000 2.566 14 A HA -0.001 4.320 4.320 0.002 0.000 0.245 14 A C 1.213 178.718 177.584 -0.132 0.000 1.056 14 A CA -0.173 51.733 52.037 -0.218 0.000 0.757 14 A CB 0.069 18.947 19.000 -0.203 0.000 0.979 14 A HN 0.979 nan 8.150 nan 0.000 0.508 15 K N 1.184 121.485 120.400 -0.165 0.000 2.217 15 K HA -0.013 4.308 4.320 0.002 0.000 0.202 15 K C 1.000 177.559 176.600 -0.069 0.000 1.051 15 K CA 1.266 57.505 56.287 -0.079 0.000 0.952 15 K CB -0.019 32.450 32.500 -0.052 0.000 0.736 15 K HN 0.842 nan 8.250 nan 0.000 0.453 16 S N -2.282 113.358 115.700 -0.100 0.000 2.794 16 S HA 0.465 4.936 4.470 0.002 0.000 0.299 16 S C 0.472 175.021 174.600 -0.084 0.000 1.179 16 S CA -0.572 57.586 58.200 -0.070 0.000 0.838 16 S CB 1.660 64.830 63.200 -0.051 0.000 1.206 16 S HN 0.044 nan 8.310 nan 0.000 0.523 17 G N -0.398 108.369 108.800 -0.054 0.000 3.393 17 G HA2 0.230 4.191 3.960 0.002 0.000 0.255 17 G HA3 0.230 4.191 3.960 0.002 0.000 0.255 17 G C 0.870 175.745 174.900 -0.040 0.000 1.097 17 G CA -0.405 44.668 45.100 -0.045 0.000 0.780 17 G HN 0.630 nan 8.290 nan 0.000 0.540 18 R N -0.054 120.417 120.500 -0.048 0.000 2.223 18 R HA 0.291 4.632 4.340 0.002 0.000 0.198 18 R C 1.341 177.624 176.300 -0.029 0.000 0.984 18 R CA 0.223 56.306 56.100 -0.028 0.000 1.018 18 R CB 0.322 30.613 30.300 -0.015 0.000 0.945 18 R HN 0.266 nan 8.270 nan 0.000 0.479 19 A N 1.248 124.030 122.820 -0.063 0.000 2.477 19 A HA 0.196 4.517 4.320 0.002 0.000 0.246 19 A C -0.111 177.445 177.584 -0.047 0.000 1.078 19 A CA 0.238 52.253 52.037 -0.036 0.000 0.770 19 A CB 0.520 19.451 19.000 -0.115 0.000 1.011 19 A HN 0.079 nan 8.150 nan 0.000 0.494 20 S N 0.676 116.362 115.700 -0.024 0.000 2.462 20 S HA 0.298 4.770 4.470 0.002 0.000 0.294 20 S C 0.081 174.619 174.600 -0.103 0.000 1.144 20 S CA -0.431 57.736 58.200 -0.054 0.000 1.088 20 S CB 0.894 64.071 63.200 -0.038 0.000 1.009 20 S HN 0.915 nan 8.310 nan 0.000 0.484 21 C N 5.204 124.416 119.300 -0.148 0.000 2.633 21 C HA 0.148 4.610 4.460 0.002 0.000 0.415 21 C C 1.739 176.608 174.990 -0.201 0.000 1.393 21 C CA -0.259 58.645 59.018 -0.191 0.000 1.700 21 C CB -0.639 27.043 27.740 -0.098 0.000 2.541 21 C HN 0.834 nan 8.230 nan 0.000 0.603 22 K N 3.851 123.971 120.400 -0.466 0.000 2.211 22 K HA -0.104 4.217 4.320 0.002 0.000 0.203 22 K C 1.992 178.503 176.600 -0.149 0.000 1.050 22 K CA 1.252 57.285 56.287 -0.424 0.000 0.945 22 K CB -0.212 31.866 32.500 -0.704 0.000 0.732 22 K HN 0.794 nan 8.250 nan 0.000 0.451 23 K N 0.654 121.053 120.400 -0.001 0.000 2.005 23 K HA -0.099 4.222 4.320 0.002 0.000 0.206 23 K C 2.120 178.785 176.600 0.109 0.000 1.044 23 K CA 1.679 58.061 56.287 0.157 0.000 0.942 23 K CB 0.020 32.701 32.500 0.301 0.000 0.727 23 K HN 0.295 nan 8.250 nan 0.000 0.439 24 C N -0.759 118.623 119.300 0.137 0.000 2.912 24 C HA 0.432 4.893 4.460 0.002 0.000 0.274 24 C C 0.953 176.000 174.990 0.094 0.000 1.248 24 C CA -0.029 59.062 59.018 0.123 0.000 1.694 24 C CB 0.034 27.870 27.740 0.160 0.000 2.024 24 C HN 0.498 nan 8.230 nan 0.000 0.605 25 S N 0.672 116.413 115.700 0.069 0.000 3.261 25 S HA -0.187 4.284 4.470 0.002 0.000 0.287 25 S C -0.200 174.439 174.600 0.064 0.000 1.281 25 S CA 1.343 59.565 58.200 0.035 0.000 1.053 25 S CB -1.715 61.497 63.200 0.020 0.000 1.251 25 S HN 0.923 nan 8.310 nan 0.000 0.659 26 E N 1.705 121.990 120.200 0.140 0.000 2.283 26 E HA 0.474 4.825 4.350 0.002 0.000 0.271 26 E C 0.499 177.197 176.600 0.164 0.000 1.031 26 E CA -0.119 56.380 56.400 0.165 0.000 0.868 26 E CB 0.886 30.704 29.700 0.197 0.000 1.094 26 E HN 0.435 nan 8.360 nan 0.000 0.401 27 S N 1.406 117.174 115.700 0.114 0.000 2.593 27 S HA 0.287 4.759 4.470 0.002 0.000 0.269 27 S C 0.159 174.821 174.600 0.102 0.000 1.334 27 S CA -0.568 57.665 58.200 0.055 0.000 1.015 27 S CB 0.386 63.607 63.200 0.035 0.000 0.912 27 S HN 0.368 nan 8.310 nan 0.000 0.541 28 I N 2.256 122.808 120.570 -0.030 0.000 2.328 28 I HA 0.332 4.503 4.170 0.002 0.000 0.287 28 I C -2.497 173.613 176.117 -0.012 0.000 1.012 28 I CA -2.580 58.693 61.300 -0.045 0.000 1.195 28 I CB 1.454 39.312 38.000 -0.236 0.000 1.350 28 I HN 0.387 nan 8.210 nan 0.000 0.464 29 P HA 0.010 nan 4.420 nan 0.000 0.267 29 P C -0.344 176.950 177.300 -0.010 0.000 1.205 29 P CA -0.344 62.771 63.100 0.024 0.000 0.765 29 P CB 0.488 32.217 31.700 0.049 0.000 0.828 30 K N 3.206 123.590 120.400 -0.026 0.000 2.586 30 K HA -0.175 4.146 4.320 0.002 0.000 0.280 30 K C 0.325 176.912 176.600 -0.022 0.000 0.972 30 K CA 0.849 57.113 56.287 -0.037 0.000 1.040 30 K CB -0.133 32.347 32.500 -0.033 0.000 0.870 30 K HN 0.538 nan 8.250 nan 0.000 0.497 31 D N 0.077 120.468 120.400 -0.015 0.000 2.705 31 D HA -0.195 4.446 4.640 0.002 0.000 0.187 31 D C -0.087 176.258 176.300 0.074 0.000 1.015 31 D CA 1.724 55.729 54.000 0.008 0.000 1.030 31 D CB -1.234 39.533 40.800 -0.056 0.000 1.100 31 D HN 0.685 nan 8.370 nan 0.000 0.439 32 S N 0.174 115.909 115.700 0.058 0.000 2.593 32 S HA 0.367 4.838 4.470 0.002 0.000 0.269 32 S C 0.131 174.806 174.600 0.125 0.000 1.334 32 S CA -0.839 57.417 58.200 0.094 0.000 1.015 32 S CB 1.968 65.218 63.200 0.084 0.000 0.912 32 S HN 0.226 nan 8.310 nan 0.000 0.541 33 L N 3.048 124.349 121.223 0.130 0.000 2.369 33 L HA 0.405 4.746 4.340 0.002 0.000 0.279 33 L C 0.454 177.400 176.870 0.127 0.000 1.108 33 L CA 0.337 55.217 54.840 0.067 0.000 0.852 33 L CB -0.224 41.819 42.059 -0.028 0.000 1.169 33 L HN 0.954 nan 8.230 nan 0.000 0.452 40 Q N 1.491 121.157 119.800 -0.224 0.000 2.352 40 Q HA 0.622 4.963 4.340 0.002 0.000 0.260 40 Q C 0.205 176.051 176.000 -0.256 0.000 0.976 40 Q CA 0.999 56.666 55.803 -0.227 0.000 0.881 40 Q CB 1.446 30.076 28.738 -0.181 0.000 1.235 40 Q HN 1.197 nan 8.270 nan 0.000 0.419 41 S N 3.429 118.907 115.700 -0.370 0.000 2.601 41 S HA 0.667 5.139 4.470 0.002 0.000 0.271 41 S C -2.172 172.263 174.600 -0.276 0.000 1.305 41 S CA -1.225 56.744 58.200 -0.385 0.000 1.022 41 S CB 0.340 63.061 63.200 -0.799 0.000 0.940 41 S HN 0.641 nan 8.310 nan 0.000 0.525 45 D N 0.670 121.114 120.400 0.073 0.000 2.479 45 D HA 0.593 5.234 4.640 0.002 0.000 0.218 45 D C 0.000 176.275 176.300 -0.042 0.000 1.131 45 D CA 0.877 54.839 54.000 -0.063 0.000 0.916 45 D CB 0.611 41.433 40.800 0.036 0.000 1.022 45 D HN 1.129 nan 8.370 nan 0.000 0.515 46 G N 1.944 110.528 108.800 -0.360 0.000 2.340 46 G HA2 0.088 4.049 3.960 0.002 0.000 0.300 46 G HA3 0.088 4.049 3.960 0.002 0.000 0.300 46 G C -1.180 173.544 174.900 -0.294 0.000 1.488 46 G CA -1.064 43.947 45.100 -0.147 0.000 0.878 46 G HN 0.237 nan 8.290 nan 0.000 0.618 47 K N -0.311 120.024 120.400 -0.109 0.000 2.270 47 K HA 0.535 4.857 4.320 0.002 0.000 0.276 47 K C 0.343 176.913 176.600 -0.050 0.000 1.023 47 K CA -0.364 55.848 56.287 -0.124 0.000 0.955 47 K CB 1.631 34.070 32.500 -0.102 0.000 0.975 47 K HN 0.774 nan 8.250 nan 0.000 0.471 48 V N 0.174 120.028 119.914 -0.100 0.000 2.769 48 V HA 0.535 4.656 4.120 0.002 0.000 0.312 48 V C -2.668 173.332 176.094 -0.157 0.000 1.061 48 V CA -2.876 59.400 62.300 -0.039 0.000 0.931 48 V CB 1.461 33.311 31.823 0.045 0.000 1.010 48 V HN 0.603 nan 8.190 nan 0.000 0.433 49 P HA 0.387 nan 4.420 nan 0.000 0.280 49 P C -0.879 176.222 177.300 -0.332 0.000 1.244 49 P CA 0.116 62.902 63.100 -0.524 0.000 0.784 49 P CB 0.159 31.165 31.700 -1.157 0.000 0.913 50 H N 1.907 120.746 119.070 -0.385 0.000 2.641 50 H HA 0.172 4.729 4.556 0.002 0.000 0.295 50 H C -0.431 174.770 175.328 -0.212 0.000 1.070 50 H CA -0.505 55.399 56.048 -0.240 0.000 1.257 50 H CB 0.455 30.174 29.762 -0.071 0.000 1.393 50 H HN 0.450 nan 8.280 nan 0.000 0.464 51 W N 3.302 124.586 121.300 -0.027 0.000 2.251 51 W HA 0.272 4.933 4.660 0.002 0.000 0.329 51 W C -0.540 175.847 176.519 -0.220 0.000 1.234 51 W CA -0.428 56.902 57.345 -0.026 0.000 1.228 51 W CB 0.711 30.137 29.460 -0.057 0.000 1.135 51 W HN 0.508 nan 8.180 nan 0.000 0.576 52 Y N -0.214 120.275 120.300 0.315 0.000 2.553 52 Y HA 0.252 4.803 4.550 0.002 0.000 0.347 52 Y C 0.061 176.030 175.900 0.116 0.000 1.019 52 Y CA -1.521 56.687 58.100 0.180 0.000 1.032 52 Y CB 1.239 39.862 38.460 0.272 0.000 1.284 52 Y HN 0.312 nan 8.280 nan 0.000 0.466 53 H N 1.259 120.530 119.070 0.335 0.000 3.016 53 H HA -0.077 4.480 4.556 0.002 0.000 0.345 53 H C 0.666 176.196 175.328 0.337 0.000 1.066 53 H CA 0.618 56.837 56.048 0.284 0.000 1.390 53 H CB 0.526 30.428 29.762 0.234 0.000 1.344 53 H HN 0.753 nan 8.280 nan 0.000 0.605 54 F N 1.882 122.019 119.950 0.312 0.000 2.087 54 F HA -0.343 4.186 4.527 0.002 0.000 0.299 54 F C 2.465 178.499 175.800 0.390 0.000 1.100 54 F CA 2.093 60.259 58.000 0.278 0.000 1.226 54 F CB -0.421 38.731 39.000 0.252 0.000 0.983 54 F HN 0.615 nan 8.300 nan 0.000 0.479 55 S N -0.943 115.030 115.700 0.455 0.000 2.387 55 S HA -0.193 4.278 4.470 0.002 0.000 0.226 55 S C 2.193 176.948 174.600 0.259 0.000 1.026 55 S CA 1.114 59.522 58.200 0.346 0.000 0.972 55 S CB -1.496 61.894 63.200 0.316 0.000 0.814 55 S HN 0.497 nan 8.310 nan 0.000 0.477 56 C N 1.072 120.551 119.300 0.298 0.000 2.425 56 C HA 0.050 4.512 4.460 0.002 0.000 0.277 56 C C 2.303 177.386 174.990 0.156 0.000 1.280 56 C CA 0.775 59.960 59.018 0.279 0.000 1.744 56 C CB -1.895 26.099 27.740 0.424 0.000 1.989 56 C HN 0.699 nan 8.230 nan 0.000 0.491 57 F N 0.404 120.296 119.950 -0.097 0.000 2.095 57 F HA -0.203 4.326 4.527 0.002 0.000 0.298 57 F C 2.097 177.644 175.800 -0.423 0.000 1.104 57 F CA 1.914 59.609 58.000 -0.508 0.000 1.232 57 F CB -0.430 38.148 39.000 -0.703 0.000 0.987 57 F HN 0.317 nan 8.300 nan 0.000 0.475 58 W N 0.837 122.093 121.300 -0.073 0.000 2.388 58 W HA -0.060 4.602 4.660 0.002 0.000 0.294 58 W C 2.364 178.789 176.519 -0.155 0.000 1.212 58 W CA 0.950 58.219 57.345 -0.127 0.000 1.271 58 W CB -0.419 28.983 29.460 -0.097 0.000 1.126 58 W HN -0.146 nan 8.180 nan 0.000 0.535 59 K N 0.232 120.679 120.400 0.079 0.000 2.211 59 K HA -0.161 4.160 4.320 0.002 0.000 0.204 59 K C 1.614 178.163 176.600 -0.085 0.000 1.047 59 K CA 1.679 57.980 56.287 0.024 0.000 0.935 59 K CB -0.476 32.058 32.500 0.057 0.000 0.728 59 K HN 0.225 nan 8.250 nan 0.000 0.452 60 V N -2.270 117.511 119.914 -0.221 0.000 3.633 60 V HA 0.314 4.435 4.120 0.002 0.000 0.283 60 V C 0.392 176.178 176.094 -0.512 0.000 1.305 60 V CA 0.044 62.160 62.300 -0.307 0.000 1.153 60 V CB -0.688 30.953 31.823 -0.303 0.000 0.950 60 V HN 0.292 nan 8.190 nan 0.000 0.432 61 G N 1.158 109.663 108.800 -0.490 0.000 3.129 61 G HA2 -0.134 3.827 3.960 0.002 0.000 0.385 61 G HA3 -0.134 3.827 3.960 0.002 0.000 0.385 61 G C -0.525 173.988 174.900 -0.645 0.000 1.046 61 G CA 0.039 44.892 45.100 -0.412 0.000 0.933 61 G HN 0.880 nan 8.290 nan 0.000 0.424 62 H N 0.581 119.569 119.070 -0.137 0.000 2.821 62 H HA 0.606 5.163 4.556 0.002 0.000 0.373 62 H C -0.426 174.908 175.328 0.009 0.000 1.165 62 H CA -0.602 55.377 56.048 -0.115 0.000 1.154 62 H CB 2.323 31.904 29.762 -0.301 0.000 1.765 62 H HN 0.267 nan 8.280 nan 0.000 0.549 63 S N 2.471 118.247 115.700 0.128 0.000 2.497 63 S HA 0.274 4.745 4.470 0.002 0.000 0.193 63 S C 0.503 175.139 174.600 0.059 0.000 1.360 63 S CA -0.502 57.743 58.200 0.075 0.000 1.204 63 S CB -0.784 62.440 63.200 0.040 0.000 1.171 63 S HN 0.316 nan 8.310 nan 0.000 0.502 64 I N 2.831 123.442 120.570 0.068 0.000 2.322 64 I HA 0.267 4.438 4.170 0.002 0.000 0.292 64 I C 1.312 177.406 176.117 -0.037 0.000 1.060 64 I CA -0.596 60.707 61.300 0.005 0.000 1.309 64 I CB 0.691 38.669 38.000 -0.036 0.000 1.415 64 I HN 0.247 nan 8.210 nan 0.000 0.492 65 R N 4.070 124.500 120.500 -0.115 0.000 2.064 65 R HA 0.095 4.436 4.340 0.002 0.000 0.221 65 R C 0.418 176.461 176.300 -0.427 0.000 1.136 65 R CA 1.053 56.970 56.100 -0.305 0.000 0.980 65 R CB -0.190 29.841 30.300 -0.449 0.000 0.876 65 R HN 0.577 nan 8.270 nan 0.000 0.437 66 H N 1.088 120.136 119.070 -0.037 0.000 2.643 66 H HA 0.265 4.823 4.556 0.002 0.000 0.259 66 H C -1.836 173.401 175.328 -0.152 0.000 1.298 66 H CA -2.304 53.691 56.048 -0.087 0.000 1.301 66 H CB 1.347 31.067 29.762 -0.070 0.000 1.422 66 H HN -0.085 nan 8.280 nan 0.000 0.521 67 P HA -0.197 nan 4.420 nan 0.000 0.216 67 P C 1.091 178.016 177.300 -0.624 0.000 1.153 67 P CA 1.421 64.349 63.100 -0.286 0.000 0.858 67 P CB 0.395 31.934 31.700 -0.267 0.000 0.789 68 D N -0.561 119.290 120.400 -0.915 0.000 2.158 68 D HA -0.158 4.483 4.640 0.002 0.000 0.197 68 D C 1.678 177.830 176.300 -0.247 0.000 0.995 68 D CA 1.691 55.203 54.000 -0.814 0.000 0.846 68 D CB -1.449 39.094 40.800 -0.429 0.000 0.941 68 D HN 0.226 nan 8.370 nan 0.000 0.456 69 V N -2.305 117.531 119.914 -0.130 0.000 2.949 69 V HA 0.115 4.236 4.120 0.002 0.000 0.245 69 V C 1.916 178.022 176.094 0.019 0.000 1.086 69 V CA 0.644 62.927 62.300 -0.029 0.000 1.097 69 V CB -0.562 31.253 31.823 -0.014 0.000 0.762 69 V HN -0.007 nan 8.190 nan 0.000 0.470 70 E N 0.967 121.187 120.200 0.034 0.000 2.230 70 E HA 0.117 4.469 4.350 0.002 0.000 0.192 70 E C 0.249 176.954 176.600 0.174 0.000 0.987 70 E CA 0.548 57.020 56.400 0.121 0.000 0.841 70 E CB 0.541 30.330 29.700 0.149 0.000 0.783 70 E HN 0.520 nan 8.360 nan 0.000 0.481 71 V N 2.906 122.880 119.914 0.100 0.000 2.294 71 V HA 0.080 4.201 4.120 0.002 0.000 0.272 71 V C -0.314 175.869 176.094 0.147 0.000 1.027 71 V CA -0.878 61.508 62.300 0.144 0.000 0.823 71 V CB 0.923 32.819 31.823 0.122 0.000 1.030 71 V HN 0.031 nan 8.190 nan 0.000 0.457 72 D N 3.987 124.458 120.400 0.118 0.000 2.525 72 D HA 0.339 4.980 4.640 0.002 0.000 0.235 72 D C 1.319 177.692 176.300 0.121 0.000 1.137 72 D CA 2.062 56.124 54.000 0.103 0.000 0.868 72 D CB 0.980 41.819 40.800 0.064 0.000 1.180 72 D HN 0.907 nan 8.370 nan 0.000 0.465 73 G N 2.957 111.828 108.800 0.120 0.000 2.199 73 G HA2 -0.375 3.586 3.960 0.002 0.000 0.254 73 G HA3 -0.375 3.586 3.960 0.002 0.000 0.254 73 G C 0.911 175.871 174.900 0.099 0.000 0.982 73 G CA 0.362 45.518 45.100 0.094 0.000 0.632 73 G HN 0.553 nan 8.290 nan 0.000 0.529 74 F N 3.013 122.973 119.950 0.017 0.000 2.126 74 F HA -0.078 4.449 4.527 0.001 0.000 0.299 74 F C 2.688 178.499 175.800 0.018 0.000 1.096 74 F CA 2.672 60.683 58.000 0.018 0.000 1.255 74 F CB -0.204 38.820 39.000 0.041 0.000 0.997 74 F HN 0.417 nan 8.300 nan 0.000 0.479 75 S N -0.813 114.995 115.700 0.180 0.000 2.481 75 S HA -0.117 4.354 4.470 0.002 0.000 0.231 75 S C 1.352 175.944 174.600 -0.013 0.000 0.996 75 S CA 1.033 59.289 58.200 0.093 0.000 0.942 75 S CB -0.424 62.867 63.200 0.152 0.000 0.768 75 S HN 0.417 nan 8.310 nan 0.000 0.520 76 E N 0.956 121.144 120.200 -0.019 0.000 2.465 76 E HA 0.379 4.731 4.350 0.002 0.000 0.191 76 E C 0.002 176.590 176.600 -0.020 0.000 1.053 76 E CA -0.104 56.294 56.400 -0.004 0.000 0.869 76 E CB -0.171 29.543 29.700 0.024 0.000 0.977 76 E HN 0.581 nan 8.360 nan 0.000 0.483 77 L N 1.006 122.148 121.223 -0.135 0.000 2.418 77 L HA 0.318 4.660 4.340 0.002 0.000 0.265 77 L C 0.744 177.600 176.870 -0.024 0.000 1.143 77 L CA -0.686 54.077 54.840 -0.127 0.000 0.809 77 L CB 0.772 42.633 42.059 -0.330 0.000 1.124 77 L HN -0.113 nan 8.230 nan 0.000 0.456 78 R N 0.652 121.224 120.500 0.121 0.000 2.623 78 R HA -0.101 4.240 4.340 0.002 0.000 0.271 78 R C 1.282 177.564 176.300 -0.029 0.000 1.043 78 R CA 0.911 57.039 56.100 0.047 0.000 1.083 78 R CB 0.073 30.409 30.300 0.061 0.000 0.974 78 R HN 0.822 nan 8.270 nan 0.000 0.436 79 W N 3.054 124.334 121.300 -0.033 0.000 2.304 79 W HA -0.302 4.359 4.660 0.002 0.000 0.315 79 W C 1.539 178.035 176.519 -0.038 0.000 1.233 79 W CA 1.746 59.066 57.345 -0.041 0.000 1.261 79 W CB -0.880 28.571 29.460 -0.015 0.000 1.150 79 W HN 0.797 nan 8.180 nan 0.000 0.494 80 D N 0.014 120.399 120.400 -0.024 0.000 2.191 80 D HA -0.233 4.408 4.640 0.002 0.000 0.190 80 D C 1.531 177.810 176.300 -0.035 0.000 1.007 80 D CA 2.225 56.212 54.000 -0.022 0.000 0.865 80 D CB -0.739 40.049 40.800 -0.020 0.000 0.929 80 D HN 0.395 nan 8.370 nan 0.000 0.447 81 D N -0.471 119.901 120.400 -0.046 0.000 2.183 81 D HA -0.049 4.592 4.640 0.002 0.000 0.205 81 D C 2.215 178.449 176.300 -0.110 0.000 0.962 81 D CA 0.317 54.270 54.000 -0.078 0.000 0.849 81 D CB -0.293 40.478 40.800 -0.047 0.000 0.978 81 D HN 0.436 nan 8.370 nan 0.000 0.488 82 Q N 0.292 119.970 119.800 -0.204 0.000 2.112 82 Q HA -0.179 4.162 4.340 0.002 0.000 0.206 82 Q C 2.050 178.069 176.000 0.032 0.000 0.987 82 Q CA 1.064 56.661 55.803 -0.344 0.000 0.858 82 Q CB 0.044 28.514 28.738 -0.448 0.000 0.905 82 Q HN 0.255 nan 8.270 nan 0.000 0.420 83 Q N 0.473 120.291 119.800 0.031 0.000 2.123 83 Q HA -0.089 4.252 4.340 0.002 0.000 0.199 83 Q C 1.787 177.836 176.000 0.081 0.000 0.966 83 Q CA 0.983 56.832 55.803 0.077 0.000 0.845 83 Q CB -0.209 28.552 28.738 0.039 0.000 0.907 83 Q HN 0.272 nan 8.270 nan 0.000 0.439 84 K N 0.510 120.940 120.400 0.050 0.000 2.148 84 K HA -0.070 4.251 4.320 0.002 0.000 0.204 84 K C 2.001 178.720 176.600 0.198 0.000 1.050 84 K CA 0.708 57.032 56.287 0.062 0.000 0.942 84 K CB 0.235 32.704 32.500 -0.052 0.000 0.724 84 K HN 0.007 nan 8.250 nan 0.000 0.446 85 V N 1.477 121.552 119.914 0.268 0.000 2.270 85 V HA -0.225 3.896 4.120 0.002 0.000 0.245 85 V C 2.267 178.525 176.094 0.274 0.000 1.043 85 V CA 1.635 64.197 62.300 0.437 0.000 1.014 85 V CB -0.325 31.826 31.823 0.545 0.000 0.645 85 V HN 0.313 nan 8.190 nan 0.000 0.447 86 K N -0.194 120.369 120.400 0.272 0.000 2.009 86 K HA -0.218 4.103 4.320 0.002 0.000 0.210 86 K C 2.400 179.014 176.600 0.023 0.000 1.049 86 K CA 1.494 57.867 56.287 0.143 0.000 0.929 86 K CB -0.262 32.338 32.500 0.167 0.000 0.714 86 K HN 0.238 nan 8.250 nan 0.000 0.440 87 K N 0.328 120.744 120.400 0.026 0.000 2.020 87 K HA -0.146 4.175 4.320 0.002 0.000 0.212 87 K C 2.112 178.635 176.600 -0.129 0.000 1.050 87 K CA 1.891 58.160 56.287 -0.031 0.000 0.929 87 K CB -0.259 32.239 32.500 -0.003 0.000 0.714 87 K HN 0.181 nan 8.250 nan 0.000 0.443 88 T N 0.823 115.260 114.554 -0.195 0.000 2.746 88 T HA -0.116 4.235 4.350 0.002 0.000 0.267 88 T C 1.880 176.110 174.700 -0.784 0.000 1.039 88 T CA 1.343 63.136 62.100 -0.511 0.000 1.142 88 T CB -0.208 68.230 68.868 -0.717 0.000 0.866 88 T HN 0.352 nan 8.240 nan 0.000 0.444 89 A N 1.669 124.092 122.820 -0.662 0.000 1.902 89 A HA -0.150 4.171 4.320 0.002 0.000 0.217 89 A C 2.178 179.616 177.584 -0.244 0.000 1.181 89 A CA 1.711 53.463 52.037 -0.476 0.000 0.623 89 A CB -0.570 18.376 19.000 -0.091 0.000 0.818 89 A HN 0.574 nan 8.150 nan 0.000 0.443 90 E N -0.014 120.077 120.200 -0.180 0.000 2.110 90 E HA 0.070 4.422 4.350 0.002 0.000 0.193 90 E C 1.233 177.761 176.600 -0.120 0.000 0.988 90 E CA 0.553 56.881 56.400 -0.119 0.000 0.804 90 E CB -0.234 29.418 29.700 -0.081 0.000 0.745 90 E HN 0.656 nan 8.360 nan 0.000 0.458 91 A N 0.000 122.724 122.820 -0.159 0.000 2.254 91 A HA 0.000 4.321 4.320 0.002 0.000 0.244 91 A CA 0.000 51.958 52.037 -0.132 0.000 0.836 91 A CB 0.000 18.925 19.000 -0.126 0.000 0.831 91 A HN 0.000 nan 8.150 nan 0.000 0.486