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 3oda_1_B DATA FIRST_RESID 6 DATA SEQUENCE DKLYRVEYAK SGRASCKKCS ESIPKDSLRM AIMVQSPMFD GKVPHWYHFS DATA SEQUENCE CFWKVGHSIR HPDVEVDGFS ELRWDDQQKV KKTAEA 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.270 176.300 -0.050 0.000 2.045 6 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 6 D CB 0.000 40.782 40.800 -0.031 0.000 0.688 7 K N 0.692 121.069 120.400 -0.038 0.000 2.258 7 K HA 0.218 4.537 4.320 -0.002 0.000 0.264 7 K C 1.060 177.590 176.600 -0.117 0.000 1.007 7 K CA -0.493 55.770 56.287 -0.041 0.000 0.941 7 K CB 1.617 34.123 32.500 0.010 0.000 0.966 7 K HN -0.125 nan 8.250 nan 0.000 0.480 8 L N 2.155 123.256 121.223 -0.204 0.000 2.313 8 L HA 0.046 4.385 4.340 -0.002 0.000 0.214 8 L C -0.445 176.033 176.870 -0.653 0.000 1.119 8 L CA 1.335 55.892 54.840 -0.471 0.000 0.809 8 L CB 0.021 41.682 42.059 -0.663 0.000 0.933 8 L HN 0.463 nan 8.230 nan 0.000 0.449 9 Y N -0.968 119.291 120.300 -0.068 0.000 2.570 9 Y HA 0.639 5.188 4.550 -0.002 0.000 0.345 9 Y C 0.079 175.920 175.900 -0.098 0.000 1.014 9 Y CA -1.094 56.945 58.100 -0.103 0.000 1.063 9 Y CB 1.180 39.578 38.460 -0.104 0.000 1.272 9 Y HN -0.130 nan 8.280 nan 0.000 0.477 10 R N 0.804 121.326 120.500 0.036 0.000 2.673 10 R HA 0.861 5.200 4.340 -0.002 0.000 0.281 10 R C -2.472 173.885 176.300 0.095 0.000 0.991 10 R CA -0.800 55.326 56.100 0.044 0.000 0.896 10 R CB 2.201 32.506 30.300 0.008 0.000 1.201 10 R HN 0.633 nan 8.270 nan 0.000 0.457 11 V N 3.515 123.505 119.914 0.126 0.000 2.789 11 V HA 0.710 4.829 4.120 -0.002 0.000 0.311 11 V C -1.557 174.563 176.094 0.043 0.000 1.073 11 V CA -0.018 62.348 62.300 0.111 0.000 0.921 11 V CB 1.810 33.663 31.823 0.050 0.000 1.009 11 V HN 1.066 nan 8.190 nan 0.000 0.426 12 E N 4.324 124.490 120.200 -0.058 0.000 2.417 12 E HA 0.343 4.693 4.350 -0.002 0.000 0.280 12 E C -2.130 174.258 176.600 -0.354 0.000 1.112 12 E CA -0.913 55.363 56.400 -0.207 0.000 0.863 12 E CB 0.975 30.665 29.700 -0.016 0.000 1.346 12 E HN 0.475 nan 8.360 nan 0.000 0.443 13 Y N 0.836 121.108 120.300 -0.046 0.000 2.335 13 Y HA 0.471 5.020 4.550 -0.001 0.000 0.331 13 Y C 0.833 176.652 175.900 -0.136 0.000 1.094 13 Y CA -0.025 58.030 58.100 -0.076 0.000 1.253 13 Y CB 1.295 39.724 38.460 -0.053 0.000 1.203 13 Y HN 0.644 nan 8.280 nan 0.000 0.508 14 A N 4.242 127.031 122.820 -0.052 0.000 2.561 14 A HA 0.006 4.325 4.320 -0.002 0.000 0.251 14 A C 1.178 178.684 177.584 -0.130 0.000 1.062 14 A CA -0.227 51.681 52.037 -0.214 0.000 0.761 14 A CB 0.032 18.906 19.000 -0.210 0.000 0.986 14 A HN 0.980 nan 8.150 nan 0.000 0.510 15 K N 1.189 121.491 120.400 -0.163 0.000 2.362 15 K HA -0.029 4.290 4.320 -0.002 0.000 0.200 15 K C 0.864 177.420 176.600 -0.073 0.000 1.046 15 K CA 1.225 57.463 56.287 -0.082 0.000 0.952 15 K CB -0.108 32.356 32.500 -0.059 0.000 0.753 15 K HN 0.869 nan 8.250 nan 0.000 0.466 16 S N -2.591 113.045 115.700 -0.106 0.000 2.688 16 S HA 0.442 4.911 4.470 -0.002 0.000 0.275 16 S C 0.382 174.931 174.600 -0.085 0.000 1.175 16 S CA -0.573 57.583 58.200 -0.074 0.000 0.818 16 S CB 1.504 64.669 63.200 -0.058 0.000 1.157 16 S HN 0.020 nan 8.310 nan 0.000 0.482 17 G N -0.377 108.391 108.800 -0.053 0.000 3.393 17 G HA2 0.224 4.183 3.960 -0.002 0.000 0.255 17 G HA3 0.224 4.183 3.960 -0.002 0.000 0.255 17 G C 0.836 175.714 174.900 -0.036 0.000 1.097 17 G CA -0.425 44.650 45.100 -0.041 0.000 0.780 17 G HN 0.647 nan 8.290 nan 0.000 0.540 18 R N 0.107 120.581 120.500 -0.043 0.000 2.246 18 R HA 0.294 4.633 4.340 -0.002 0.000 0.199 18 R C 1.327 177.614 176.300 -0.023 0.000 0.984 18 R CA 0.303 56.389 56.100 -0.023 0.000 1.015 18 R CB 0.281 30.573 30.300 -0.013 0.000 0.930 18 R HN 0.260 nan 8.270 nan 0.000 0.475 19 A N 1.600 124.385 122.820 -0.059 0.000 2.425 19 A HA 0.271 4.590 4.320 -0.002 0.000 0.249 19 A C 0.133 177.698 177.584 -0.031 0.000 1.084 19 A CA -0.285 51.732 52.037 -0.034 0.000 0.781 19 A CB 0.447 19.377 19.000 -0.116 0.000 1.019 19 A HN 0.258 nan 8.150 nan 0.000 0.490 20 S N 0.913 116.617 115.700 0.008 0.000 2.475 20 S HA 0.417 4.886 4.470 -0.002 0.000 0.298 20 S C -0.091 174.487 174.600 -0.036 0.000 1.119 20 S CA -0.719 57.476 58.200 -0.008 0.000 1.085 20 S CB 0.885 64.096 63.200 0.018 0.000 1.028 20 S HN 1.103 nan 8.310 nan 0.000 0.489 21 C N 4.531 123.786 119.300 -0.076 0.000 2.633 21 C HA 0.244 4.703 4.460 -0.002 0.000 0.415 21 C C 1.486 176.428 174.990 -0.081 0.000 1.393 21 C CA -0.264 58.697 59.018 -0.094 0.000 1.700 21 C CB -0.821 26.927 27.740 0.014 0.000 2.541 21 C HN 0.920 nan 8.230 nan 0.000 0.603 22 K N 4.190 124.408 120.400 -0.303 0.000 2.525 22 K HA -0.027 4.292 4.320 -0.002 0.000 0.192 22 K C 1.741 178.327 176.600 -0.023 0.000 1.029 22 K CA 0.608 56.745 56.287 -0.250 0.000 1.029 22 K CB -0.090 32.133 32.500 -0.462 0.000 0.814 22 K HN 0.771 nan 8.250 nan 0.000 0.503 23 K N 0.348 120.835 120.400 0.145 0.000 2.161 23 K HA -0.046 4.273 4.320 -0.002 0.000 0.205 23 K C 1.951 178.637 176.600 0.144 0.000 1.035 23 K CA 1.179 57.597 56.287 0.219 0.000 0.970 23 K CB 0.129 32.817 32.500 0.313 0.000 0.866 23 K HN 0.237 nan 8.250 nan 0.000 0.461 24 C N 0.307 119.713 119.300 0.176 0.000 2.780 24 C HA 0.344 4.803 4.460 -0.002 0.000 0.267 24 C C 1.461 176.524 174.990 0.121 0.000 1.266 24 C CA 0.420 59.525 59.018 0.144 0.000 1.709 24 C CB -0.135 27.708 27.740 0.172 0.000 1.975 24 C HN 0.695 nan 8.230 nan 0.000 0.582 25 S N -0.686 115.082 115.700 0.114 0.000 2.524 25 S HA -0.213 4.256 4.470 -0.002 0.000 0.254 25 S C -0.273 174.389 174.600 0.104 0.000 1.258 25 S CA 1.384 59.633 58.200 0.081 0.000 1.448 25 S CB -2.259 60.975 63.200 0.057 0.000 1.806 25 S HN 0.811 nan 8.310 nan 0.000 0.630 26 E N 2.847 123.152 120.200 0.174 0.000 2.392 26 E HA 0.479 4.828 4.350 -0.002 0.000 0.259 26 E C 0.794 177.516 176.600 0.203 0.000 1.108 26 E CA 0.511 57.027 56.400 0.194 0.000 0.916 26 E CB 1.113 30.939 29.700 0.209 0.000 0.989 26 E HN 0.762 nan 8.360 nan 0.000 0.432 27 S N 0.936 116.722 115.700 0.143 0.000 2.579 27 S HA 0.265 4.734 4.470 -0.002 0.000 0.275 27 S C 0.438 175.108 174.600 0.116 0.000 1.345 27 S CA -0.576 57.673 58.200 0.081 0.000 1.031 27 S CB 0.253 63.487 63.200 0.057 0.000 0.892 27 S HN 0.377 nan 8.310 nan 0.000 0.529 28 I N 3.020 123.567 120.570 -0.039 0.000 2.307 28 I HA 0.320 4.489 4.170 -0.002 0.000 0.289 28 I C -2.366 173.744 176.117 -0.012 0.000 1.021 28 I CA -2.553 58.699 61.300 -0.081 0.000 1.224 28 I CB 1.174 39.016 38.000 -0.264 0.000 1.376 28 I HN 0.425 nan 8.210 nan 0.000 0.470 29 P HA 0.016 nan 4.420 nan 0.000 0.268 29 P C -0.391 176.910 177.300 0.001 0.000 1.204 29 P CA -0.432 62.691 63.100 0.038 0.000 0.768 29 P CB 0.499 32.239 31.700 0.068 0.000 0.842 30 K N 3.048 123.439 120.400 -0.016 0.000 2.569 30 K HA -0.159 4.160 4.320 -0.002 0.000 0.280 30 K C 0.297 176.893 176.600 -0.008 0.000 0.984 30 K CA 0.806 57.076 56.287 -0.027 0.000 1.064 30 K CB -0.224 32.261 32.500 -0.025 0.000 0.866 30 K HN 0.525 nan 8.250 nan 0.000 0.492 31 D N 0.313 120.713 120.400 -0.000 0.000 2.880 31 D HA -0.197 4.442 4.640 -0.002 0.000 0.198 31 D C -0.152 176.206 176.300 0.098 0.000 1.059 31 D CA 1.682 55.700 54.000 0.030 0.000 1.019 31 D CB -1.336 39.442 40.800 -0.036 0.000 1.112 31 D HN 0.678 nan 8.370 nan 0.000 0.424 32 S N 0.067 115.819 115.700 0.088 0.000 2.593 32 S HA 0.362 4.831 4.470 -0.002 0.000 0.269 32 S C 0.195 174.908 174.600 0.189 0.000 1.334 32 S CA -0.899 57.384 58.200 0.138 0.000 1.015 32 S CB 2.038 65.312 63.200 0.123 0.000 0.912 32 S HN 0.259 nan 8.310 nan 0.000 0.541 33 L N 2.654 124.001 121.223 0.207 0.000 2.361 33 L HA 0.421 4.761 4.340 -0.002 0.000 0.278 33 L C 0.297 177.246 176.870 0.132 0.000 1.113 33 L CA 0.170 55.065 54.840 0.091 0.000 0.849 33 L CB -0.072 41.995 42.059 0.014 0.000 1.155 33 L HN 0.912 nan 8.230 nan 0.000 0.452 34 R N 4.925 125.466 120.500 0.069 0.000 2.837 34 R HA 0.831 5.170 4.340 -0.002 0.000 0.271 34 R C -1.489 174.995 176.300 0.307 0.000 0.993 34 R CA -0.979 55.225 56.100 0.172 0.000 0.931 34 R CB 1.698 31.975 30.300 -0.039 0.000 1.206 34 R HN 0.529 nan 8.270 nan 0.000 0.474 35 M N 1.169 121.016 119.600 0.412 0.000 2.530 35 M HA 0.656 5.135 4.480 -0.002 0.000 0.307 35 M C -1.132 175.395 176.300 0.378 0.000 1.161 35 M CA -0.974 54.450 55.300 0.207 0.000 0.903 35 M CB 2.604 34.906 32.600 -0.496 0.000 1.711 35 M HN 0.909 nan 8.290 nan 0.000 0.451 36 A N 2.485 125.330 122.820 0.041 0.000 2.435 36 A HA 0.815 5.134 4.320 -0.002 0.000 0.304 36 A C -1.312 176.293 177.584 0.035 0.000 1.064 36 A CA -0.710 51.238 52.037 -0.148 0.000 0.727 36 A CB 1.503 19.807 19.000 -1.159 0.000 1.284 36 A HN 0.952 nan 8.150 nan 0.000 0.415 37 I N 2.533 123.155 120.570 0.086 0.000 2.428 37 I HA 0.370 4.539 4.170 -0.002 0.000 0.289 37 I C -0.470 175.527 176.117 -0.200 0.000 1.019 37 I CA -0.671 60.595 61.300 -0.056 0.000 1.351 37 I CB 0.711 38.638 38.000 -0.122 0.000 1.412 37 I HN 0.540 nan 8.210 nan 0.000 0.513 38 M N 7.479 126.915 119.600 -0.274 0.000 2.300 38 M HA 0.426 4.905 4.480 -0.002 0.000 0.348 38 M C -0.757 175.401 176.300 -0.236 0.000 1.151 38 M CA -0.628 54.503 55.300 -0.282 0.000 1.046 38 M CB 1.234 33.687 32.600 -0.244 0.000 1.647 38 M HN 0.258 nan 8.290 nan 0.000 0.451 39 V N 2.751 122.514 119.914 -0.251 0.000 2.735 39 V HA 0.324 4.443 4.120 -0.002 0.000 0.310 39 V C -0.051 175.923 176.094 -0.200 0.000 1.061 39 V CA -0.919 61.267 62.300 -0.190 0.000 0.913 39 V CB 2.379 34.103 31.823 -0.165 0.000 1.005 39 V HN 0.692 nan 8.190 nan 0.000 0.428 40 Q N 1.750 121.448 119.800 -0.169 0.000 2.286 40 Q HA 0.307 4.646 4.340 -0.002 0.000 0.257 40 Q C 0.054 175.910 176.000 -0.240 0.000 0.941 40 Q CA 0.211 55.896 55.803 -0.196 0.000 0.912 40 Q CB 1.684 30.331 28.738 -0.153 0.000 1.192 40 Q HN 0.782 nan 8.270 nan 0.000 0.410 41 S N 3.377 118.845 115.700 -0.387 0.000 2.545 41 S HA 0.352 4.821 4.470 -0.002 0.000 0.275 41 S C -1.776 172.597 174.600 -0.378 0.000 1.299 41 S CA -1.284 56.620 58.200 -0.494 0.000 1.048 41 S CB 0.623 63.136 63.200 -1.144 0.000 0.938 41 S HN 0.405 nan 8.310 nan 0.000 0.496 42 P HA 0.216 nan 4.420 nan 0.000 0.267 42 P C 0.562 177.804 177.300 -0.097 0.000 1.289 42 P CA 0.093 63.109 63.100 -0.141 0.000 0.866 42 P CB 0.242 31.892 31.700 -0.082 0.000 1.309 43 M N -0.509 119.020 119.600 -0.119 0.000 2.492 43 M HA 0.276 4.755 4.480 -0.002 0.000 0.255 43 M C 0.217 176.660 176.300 0.237 0.000 1.139 43 M CA 0.466 55.815 55.300 0.081 0.000 1.096 43 M CB -0.332 32.400 32.600 0.220 0.000 1.360 43 M HN -0.051 nan 8.290 nan 0.000 0.480 44 F N -2.966 116.976 119.950 -0.014 0.000 2.746 44 F HA 0.462 4.988 4.527 -0.002 0.000 0.311 44 F C -0.986 174.803 175.800 -0.018 0.000 1.135 44 F CA -2.018 55.974 58.000 -0.014 0.000 0.954 44 F CB 0.344 39.337 39.000 -0.012 0.000 1.276 44 F HN -0.272 nan 8.300 nan 0.000 0.440 45 D N 1.086 121.558 120.400 0.120 0.000 2.383 45 D HA 0.494 5.133 4.640 -0.002 0.000 0.252 45 D C 0.237 176.584 176.300 0.079 0.000 1.166 45 D CA 1.777 55.790 54.000 0.021 0.000 0.879 45 D CB 1.257 42.083 40.800 0.044 0.000 1.164 45 D HN 1.250 nan 8.370 nan 0.000 0.462 46 G N 2.579 111.340 108.800 -0.064 0.000 2.379 46 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.609 46 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.609 46 G C -1.076 173.742 174.900 -0.138 0.000 1.484 46 G CA -0.995 44.106 45.100 0.001 0.000 0.921 46 G HN 0.448 nan 8.290 nan 0.000 0.658 47 K N 0.112 120.468 120.400 -0.074 0.000 2.172 47 K HA 0.618 4.937 4.320 -0.002 0.000 0.276 47 K C 0.198 176.732 176.600 -0.110 0.000 1.013 47 K CA -0.703 55.502 56.287 -0.136 0.000 0.913 47 K CB 2.139 34.562 32.500 -0.129 0.000 1.055 47 K HN 0.357 nan 8.250 nan 0.000 0.461 48 V N 5.359 125.158 119.914 -0.191 0.000 2.439 48 V HA 0.282 4.401 4.120 -0.002 0.000 0.282 48 V C -2.059 173.799 176.094 -0.394 0.000 1.039 48 V CA -1.808 60.367 62.300 -0.208 0.000 0.913 48 V CB 1.171 32.859 31.823 -0.225 0.000 0.983 48 V HN 0.739 nan 8.190 nan 0.000 0.460 49 P HA 0.334 nan 4.420 nan 0.000 0.294 49 P C -1.133 175.736 177.300 -0.718 0.000 1.294 49 P CA -0.469 62.210 63.100 -0.701 0.000 0.827 49 P CB 0.853 31.929 31.700 -1.041 0.000 0.992 50 H N 2.574 121.401 119.070 -0.405 0.000 2.640 50 H HA 0.165 4.720 4.556 -0.002 0.000 0.297 50 H C -0.229 174.883 175.328 -0.360 0.000 1.073 50 H CA 0.018 55.887 56.048 -0.298 0.000 1.305 50 H CB 0.200 29.881 29.762 -0.134 0.000 1.404 50 H HN 0.449 nan 8.280 nan 0.000 0.459 51 W N 3.059 124.300 121.300 -0.099 0.000 2.313 51 W HA 0.347 5.006 4.660 -0.001 0.000 0.328 51 W C -0.385 175.936 176.519 -0.329 0.000 1.197 51 W CA -0.388 56.903 57.345 -0.090 0.000 1.235 51 W CB 0.829 30.248 29.460 -0.069 0.000 1.158 51 W HN 0.467 nan 8.180 nan 0.000 0.578 52 Y N -0.367 120.163 120.300 0.383 0.000 2.534 52 Y HA 0.247 4.796 4.550 -0.002 0.000 0.345 52 Y C -0.042 175.967 175.900 0.181 0.000 1.031 52 Y CA -1.528 56.713 58.100 0.234 0.000 1.022 52 Y CB 1.150 39.785 38.460 0.292 0.000 1.292 52 Y HN 0.319 nan 8.280 nan 0.000 0.459 53 H N 1.370 120.662 119.070 0.369 0.000 3.016 53 H HA -0.073 4.482 4.556 -0.002 0.000 0.345 53 H C 0.692 176.240 175.328 0.368 0.000 1.066 53 H CA 0.614 56.848 56.048 0.310 0.000 1.390 53 H CB 0.512 30.422 29.762 0.247 0.000 1.344 53 H HN 0.748 nan 8.280 nan 0.000 0.605 54 F N 1.938 122.099 119.950 0.352 0.000 2.087 54 F HA -0.339 4.187 4.527 -0.001 0.000 0.299 54 F C 2.433 178.506 175.800 0.454 0.000 1.100 54 F CA 2.103 60.298 58.000 0.324 0.000 1.226 54 F CB -0.567 38.594 39.000 0.269 0.000 0.983 54 F HN 0.613 nan 8.300 nan 0.000 0.479 55 S N -0.814 115.096 115.700 0.351 0.000 2.371 55 S HA -0.202 4.267 4.470 -0.002 0.000 0.224 55 S C 2.223 176.973 174.600 0.250 0.000 1.029 55 S CA 1.144 59.502 58.200 0.264 0.000 0.978 55 S CB -1.575 61.775 63.200 0.250 0.000 0.833 55 S HN 0.499 nan 8.310 nan 0.000 0.466 56 C N 1.180 120.642 119.300 0.270 0.000 2.413 56 C HA 0.026 4.485 4.460 -0.002 0.000 0.277 56 C C 2.288 177.320 174.990 0.071 0.000 1.265 56 C CA 0.707 59.867 59.018 0.236 0.000 1.752 56 C CB -2.007 25.969 27.740 0.392 0.000 1.998 56 C HN 0.684 nan 8.230 nan 0.000 0.489 57 F N 0.609 120.442 119.950 -0.194 0.000 2.147 57 F HA -0.222 4.304 4.527 -0.001 0.000 0.301 57 F C 1.847 177.246 175.800 -0.668 0.000 1.084 57 F CA 1.878 59.464 58.000 -0.691 0.000 1.268 57 F CB -0.340 38.152 39.000 -0.847 0.000 1.009 57 F HN 0.348 nan 8.300 nan 0.000 0.486 58 W N 0.391 121.601 121.300 -0.151 0.000 2.737 58 W HA 0.131 4.790 4.660 -0.002 0.000 0.262 58 W C 1.945 178.333 176.519 -0.218 0.000 1.282 58 W CA 0.245 57.476 57.345 -0.190 0.000 1.386 58 W CB -0.319 29.068 29.460 -0.122 0.000 1.099 58 W HN -0.195 nan 8.180 nan 0.000 0.621 59 K N 0.535 120.931 120.400 -0.007 0.000 2.487 59 K HA 0.003 4.322 4.320 -0.002 0.000 0.192 59 K C 1.383 177.912 176.600 -0.119 0.000 1.027 59 K CA 0.820 57.091 56.287 -0.026 0.000 1.054 59 K CB 0.118 32.633 32.500 0.025 0.000 0.824 59 K HN 0.185 nan 8.250 nan 0.000 0.510 60 V N -4.296 115.455 119.914 -0.272 0.000 3.578 60 V HA 0.408 4.527 4.120 -0.002 0.000 0.290 60 V C 0.907 176.731 176.094 -0.451 0.000 1.376 60 V CA 0.265 62.361 62.300 -0.340 0.000 1.083 60 V CB 0.252 31.831 31.823 -0.405 0.000 0.911 60 V HN 0.276 nan 8.190 nan 0.000 0.433 61 G N 0.242 108.794 108.800 -0.413 0.000 2.144 61 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.218 61 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.218 61 G C -0.077 174.573 174.900 -0.417 0.000 0.988 61 G CA 0.102 45.002 45.100 -0.333 0.000 0.659 61 G HN 0.682 nan 8.290 nan 0.000 0.522 62 H N 0.453 119.217 119.070 -0.510 0.000 2.732 62 H HA 0.627 5.182 4.556 -0.001 0.000 0.351 62 H C -0.032 175.082 175.328 -0.357 0.000 1.090 62 H CA 0.864 56.544 56.048 -0.613 0.000 1.431 62 H CB 1.657 30.485 29.762 -1.556 0.000 1.447 62 H HN 0.166 nan 8.280 nan 0.000 0.582 63 S N 2.440 118.119 115.700 -0.036 0.000 2.548 63 S HA 0.582 5.051 4.470 -0.002 0.000 0.276 63 S C -0.665 173.951 174.600 0.027 0.000 1.129 63 S CA -0.672 57.571 58.200 0.071 0.000 0.931 63 S CB 0.749 63.982 63.200 0.056 0.000 1.068 63 S HN 0.469 nan 8.310 nan 0.000 0.480 64 I N 4.088 124.729 120.570 0.119 0.000 2.512 64 I HA 0.413 4.582 4.170 -0.002 0.000 0.287 64 I C 0.319 176.426 176.117 -0.017 0.000 1.069 64 I CA -0.705 60.605 61.300 0.016 0.000 1.056 64 I CB 2.189 40.164 38.000 -0.042 0.000 1.229 64 I HN 0.525 nan 8.210 nan 0.000 0.429 65 R N 2.402 122.812 120.500 -0.150 0.000 2.075 65 R HA 0.144 4.483 4.340 -0.002 0.000 0.220 65 R C 0.209 176.214 176.300 -0.491 0.000 1.118 65 R CA 0.933 56.798 56.100 -0.391 0.000 0.986 65 R CB 0.041 29.956 30.300 -0.642 0.000 0.884 65 R HN 0.482 nan 8.270 nan 0.000 0.439 66 H N 0.070 119.116 119.070 -0.039 0.000 2.530 66 H HA 0.265 4.820 4.556 -0.002 0.000 0.246 66 H C -2.081 173.139 175.328 -0.180 0.000 1.346 66 H CA -2.542 53.448 56.048 -0.097 0.000 1.424 66 H CB 1.120 30.842 29.762 -0.066 0.000 1.445 66 H HN -0.047 nan 8.280 nan 0.000 0.511 67 P HA -0.240 nan 4.420 nan 0.000 0.213 67 P C 1.451 178.352 177.300 -0.665 0.000 1.176 67 P CA 1.679 64.507 63.100 -0.454 0.000 0.919 67 P CB 0.359 31.633 31.700 -0.711 0.000 0.791 68 D N -0.488 119.331 120.400 -0.969 0.000 2.191 68 D HA -0.196 4.443 4.640 -0.002 0.000 0.190 68 D C 1.896 178.098 176.300 -0.165 0.000 1.007 68 D CA 1.903 55.560 54.000 -0.571 0.000 0.865 68 D CB -1.073 39.580 40.800 -0.245 0.000 0.929 68 D HN 0.234 nan 8.370 nan 0.000 0.447 69 V N -0.459 119.394 119.914 -0.103 0.000 2.992 69 V HA 0.010 4.129 4.120 -0.002 0.000 0.250 69 V C 1.732 177.843 176.094 0.027 0.000 1.090 69 V CA 0.942 63.235 62.300 -0.012 0.000 1.101 69 V CB -0.024 31.795 31.823 -0.006 0.000 0.743 69 V HN -0.008 nan 8.190 nan 0.000 0.468 70 E N 0.253 120.474 120.200 0.036 0.000 2.400 70 E HA 0.195 4.544 4.350 -0.002 0.000 0.195 70 E C 0.080 176.775 176.600 0.158 0.000 1.012 70 E CA 0.264 56.735 56.400 0.117 0.000 0.875 70 E CB 0.969 30.770 29.700 0.169 0.000 0.859 70 E HN 0.521 nan 8.360 nan 0.000 0.498 71 V N 2.532 122.498 119.914 0.086 0.000 2.326 71 V HA 0.095 4.214 4.120 -0.002 0.000 0.281 71 V C -0.462 175.711 176.094 0.132 0.000 1.015 71 V CA -0.960 61.414 62.300 0.122 0.000 0.823 71 V CB 1.222 33.092 31.823 0.077 0.000 1.009 71 V HN 0.029 nan 8.190 nan 0.000 0.436 72 D N 3.858 124.323 120.400 0.108 0.000 2.488 72 D HA 0.374 5.013 4.640 -0.002 0.000 0.238 72 D C 1.298 177.669 176.300 0.117 0.000 1.138 72 D CA 2.083 56.141 54.000 0.097 0.000 0.873 72 D CB 1.038 41.874 40.800 0.061 0.000 1.183 72 D HN 0.920 nan 8.370 nan 0.000 0.458 73 G N 2.990 111.860 108.800 0.117 0.000 2.199 73 G HA2 -0.386 3.574 3.960 -0.002 0.000 0.254 73 G HA3 -0.386 3.574 3.960 -0.002 0.000 0.254 73 G C 0.918 175.873 174.900 0.091 0.000 0.982 73 G CA 0.367 45.521 45.100 0.090 0.000 0.632 73 G HN 0.565 nan 8.290 nan 0.000 0.529 74 F N 3.027 122.981 119.950 0.006 0.000 2.065 74 F HA -0.146 4.380 4.527 -0.001 0.000 0.298 74 F C 2.727 178.528 175.800 0.001 0.000 1.112 74 F CA 3.009 61.005 58.000 -0.007 0.000 1.212 74 F CB -0.273 38.731 39.000 0.007 0.000 0.975 74 F HN 0.433 nan 8.300 nan 0.000 0.476 75 S N -0.883 114.864 115.700 0.078 0.000 2.555 75 S HA -0.095 4.374 4.470 -0.002 0.000 0.230 75 S C 1.263 175.843 174.600 -0.033 0.000 0.978 75 S CA 0.979 59.175 58.200 -0.007 0.000 0.934 75 S CB -0.439 62.856 63.200 0.158 0.000 0.766 75 S HN 0.518 nan 8.310 nan 0.000 0.533 76 E N 0.872 121.057 120.200 -0.026 0.000 2.479 76 E HA 0.343 4.692 4.350 -0.002 0.000 0.193 76 E C 0.122 176.719 176.600 -0.006 0.000 1.049 76 E CA -0.158 56.245 56.400 0.005 0.000 0.870 76 E CB -0.060 29.661 29.700 0.035 0.000 0.944 76 E HN 0.549 nan 8.360 nan 0.000 0.492 77 L N 1.383 122.531 121.223 -0.126 0.000 2.473 77 L HA 0.183 4.522 4.340 -0.002 0.000 0.268 77 L C 0.835 177.713 176.870 0.014 0.000 1.215 77 L CA -0.303 54.473 54.840 -0.107 0.000 0.823 77 L CB 0.478 42.345 42.059 -0.320 0.000 1.099 77 L HN 0.015 nan 8.230 nan 0.000 0.483 78 R N 0.782 121.378 120.500 0.161 0.000 2.756 78 R HA -0.131 4.208 4.340 -0.002 0.000 0.264 78 R C 1.019 177.373 176.300 0.090 0.000 1.026 78 R CA 0.039 56.220 56.100 0.135 0.000 1.121 78 R CB 0.451 30.827 30.300 0.127 0.000 0.999 78 R HN 0.725 nan 8.270 nan 0.000 0.449 79 W N 3.420 124.690 121.300 -0.050 0.000 2.317 79 W HA -0.286 4.374 4.660 -0.001 0.000 0.318 79 W C 1.265 177.750 176.519 -0.056 0.000 1.227 79 W CA 2.353 59.662 57.345 -0.061 0.000 1.269 79 W CB -0.187 29.252 29.460 -0.034 0.000 1.155 79 W HN 0.749 nan 8.180 nan 0.000 0.484 80 D N -0.275 120.159 120.400 0.057 0.000 2.144 80 D HA -0.223 4.416 4.640 -0.002 0.000 0.199 80 D C 1.389 177.607 176.300 -0.137 0.000 0.984 80 D CA 1.524 55.498 54.000 -0.043 0.000 0.834 80 D CB -1.271 39.552 40.800 0.038 0.000 0.955 80 D HN 0.097 nan 8.370 nan 0.000 0.465 81 D N 0.646 120.976 120.400 -0.116 0.000 2.178 81 D HA -0.109 4.531 4.640 -0.002 0.000 0.202 81 D C 2.190 178.336 176.300 -0.257 0.000 0.974 81 D CA 0.661 54.557 54.000 -0.175 0.000 0.841 81 D CB -0.164 40.585 40.800 -0.085 0.000 0.953 81 D HN 0.430 nan 8.370 nan 0.000 0.478 82 Q N 0.046 119.621 119.800 -0.375 0.000 2.084 82 Q HA -0.144 4.195 4.340 -0.002 0.000 0.202 82 Q C 2.116 177.955 176.000 -0.269 0.000 0.978 82 Q CA 0.883 56.357 55.803 -0.548 0.000 0.844 82 Q CB 0.053 28.294 28.738 -0.828 0.000 0.898 82 Q HN 0.313 nan 8.270 nan 0.000 0.426 83 Q N 0.662 120.244 119.800 -0.364 0.000 2.083 83 Q HA -0.099 4.240 4.340 -0.002 0.000 0.198 83 Q C 1.882 177.819 176.000 -0.105 0.000 0.969 83 Q CA 0.927 56.586 55.803 -0.240 0.000 0.838 83 Q CB -0.245 28.330 28.738 -0.272 0.000 0.900 83 Q HN 0.284 nan 8.270 nan 0.000 0.436 84 K N 0.667 120.996 120.400 -0.120 0.000 2.032 84 K HA -0.131 4.188 4.320 -0.002 0.000 0.209 84 K C 2.099 178.716 176.600 0.030 0.000 1.048 84 K CA 1.359 57.593 56.287 -0.088 0.000 0.927 84 K CB 0.038 32.408 32.500 -0.217 0.000 0.712 84 K HN -0.001 nan 8.250 nan 0.000 0.441 85 V N 1.559 121.519 119.914 0.076 0.000 2.343 85 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 85 V C 2.456 178.681 176.094 0.218 0.000 1.051 85 V CA 2.066 64.569 62.300 0.339 0.000 1.036 85 V CB -0.450 31.627 31.823 0.424 0.000 0.654 85 V HN 0.418 nan 8.190 nan 0.000 0.451 86 K N -0.004 120.493 120.400 0.162 0.000 2.057 86 K HA -0.223 4.096 4.320 -0.002 0.000 0.207 86 K C 2.202 178.791 176.600 -0.019 0.000 1.049 86 K CA 1.670 57.995 56.287 0.062 0.000 0.931 86 K CB -0.072 32.465 32.500 0.062 0.000 0.714 86 K HN 0.377 nan 8.250 nan 0.000 0.440 87 K N -0.616 119.764 120.400 -0.034 0.000 2.062 87 K HA -0.024 4.295 4.320 -0.002 0.000 0.205 87 K C 2.042 178.553 176.600 -0.148 0.000 1.051 87 K CA 1.675 57.919 56.287 -0.072 0.000 0.941 87 K CB -0.010 32.457 32.500 -0.054 0.000 0.719 87 K HN 0.103 nan 8.250 nan 0.000 0.440 88 T N 1.037 115.476 114.554 -0.191 0.000 2.788 88 T HA -0.166 4.183 4.350 -0.002 0.000 0.268 88 T C 1.942 176.206 174.700 -0.726 0.000 1.044 88 T CA 1.371 63.182 62.100 -0.482 0.000 1.139 88 T CB -0.285 68.236 68.868 -0.579 0.000 0.867 88 T HN 0.314 nan 8.240 nan 0.000 0.454 89 A N 1.633 124.154 122.820 -0.498 0.000 1.877 89 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 89 A C 2.188 179.661 177.584 -0.185 0.000 1.186 89 A CA 1.735 53.599 52.037 -0.289 0.000 0.620 89 A CB -0.569 18.431 19.000 0.000 0.000 0.822 89 A HN 0.581 nan 8.150 nan 0.000 0.443 90 E N 0.362 120.471 120.200 -0.152 0.000 2.012 90 E HA -0.001 4.349 4.350 -0.002 0.000 0.197 90 E C 1.511 178.038 176.600 -0.122 0.000 1.007 90 E CA 0.540 56.873 56.400 -0.111 0.000 0.816 90 E CB -0.512 29.140 29.700 -0.080 0.000 0.762 90 E HN 0.650 nan 8.360 nan 0.000 0.451 91 A N 0.000 122.728 122.820 -0.153 0.000 2.254 91 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 91 A CA 0.000 51.953 52.037 -0.141 0.000 0.836 91 A CB 0.000 18.901 19.000 -0.165 0.000 0.831 91 A HN 0.000 nan 8.150 nan 0.000 0.486