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 3di2_1_C DATA FIRST_RESID 8 DATA SEQUENCE DGKQYESVLM VSIDQLLDSM KEIGSNcLNN EFNFFKRHIc DANKEGMFLF DATA SEQUENCE RAARKLRQFL KMNSTGDFDL HLLKVSEGTT ILLXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXKKLND LcFLKRLLQE IKTcWNKILM GT 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.347 176.300 0.079 0.000 2.045 8 D CA 0.000 54.039 54.000 0.065 0.000 0.868 8 D CB 0.000 40.842 40.800 0.069 0.000 0.688 9 G N 1.212 110.079 108.800 0.112 0.000 2.601 9 G HA2 -0.159 3.802 3.960 0.001 0.000 0.214 9 G HA3 -0.159 3.802 3.960 0.001 0.000 0.214 9 G C 1.647 176.607 174.900 0.100 0.000 1.132 9 G CA 1.582 46.768 45.100 0.144 0.000 0.761 9 G HN 0.649 nan 8.290 nan 0.000 0.550 10 K N 0.255 120.687 120.400 0.052 0.000 2.217 10 K HA 0.010 4.331 4.320 0.001 0.000 0.202 10 K C 2.252 178.832 176.600 -0.033 0.000 1.051 10 K CA 1.514 57.808 56.287 0.012 0.000 0.952 10 K CB -0.499 32.006 32.500 0.008 0.000 0.736 10 K HN 0.536 nan 8.250 nan 0.000 0.453 11 Q N -1.410 118.374 119.800 -0.027 0.000 2.079 11 Q HA -0.142 4.198 4.340 0.001 0.000 0.200 11 Q C 2.174 178.086 176.000 -0.146 0.000 0.974 11 Q CA 1.699 57.462 55.803 -0.066 0.000 0.840 11 Q CB -0.382 28.336 28.738 -0.034 0.000 0.898 11 Q HN 0.815 nan 8.270 nan 0.000 0.430 12 Y N 1.882 121.995 120.300 -0.310 0.000 2.092 12 Y HA -0.258 4.292 4.550 0.001 0.000 0.282 12 Y C 2.622 178.320 175.900 -0.335 0.000 1.126 12 Y CA 2.513 60.298 58.100 -0.524 0.000 1.111 12 Y CB -0.790 37.116 38.460 -0.922 0.000 0.987 12 Y HN 0.161 nan 8.280 nan 0.000 0.489 13 E N 0.311 120.238 120.200 -0.456 0.000 2.065 13 E HA -0.252 4.098 4.350 0.001 0.000 0.201 13 E C 2.197 178.571 176.600 -0.376 0.000 1.016 13 E CA 2.485 58.617 56.400 -0.447 0.000 0.818 13 E CB -1.382 28.253 29.700 -0.109 0.000 0.749 13 E HN 0.651 nan 8.360 nan 0.000 0.453 14 S N -1.069 114.485 115.700 -0.244 0.000 2.425 14 S HA 0.099 4.570 4.470 0.001 0.000 0.225 14 S C 2.083 176.574 174.600 -0.182 0.000 1.024 14 S CA 1.091 59.183 58.200 -0.179 0.000 0.951 14 S CB 0.450 63.584 63.200 -0.111 0.000 0.796 14 S HN 0.419 nan 8.310 nan 0.000 0.498 15 V N 0.312 120.103 119.914 -0.206 0.000 2.870 15 V HA 0.211 4.331 4.120 0.001 0.000 0.232 15 V C 1.910 177.879 176.094 -0.209 0.000 1.161 15 V CA 0.272 62.472 62.300 -0.166 0.000 1.204 15 V CB -0.640 31.112 31.823 -0.118 0.000 1.003 15 V HN 0.229 nan 8.190 nan 0.000 0.499 16 L N -0.020 121.040 121.223 -0.271 0.000 2.012 16 L HA -0.171 4.169 4.340 0.001 0.000 0.210 16 L C 2.445 179.095 176.870 -0.366 0.000 1.073 16 L CA 2.375 57.047 54.840 -0.280 0.000 0.748 16 L CB -0.480 41.403 42.059 -0.294 0.000 0.891 16 L HN 0.328 nan 8.230 nan 0.000 0.431 17 M N -1.797 117.399 119.600 -0.674 0.000 2.213 17 M HA -0.191 4.290 4.480 0.001 0.000 0.263 17 M C 1.955 178.054 176.300 -0.334 0.000 1.062 17 M CA 1.346 56.269 55.300 -0.628 0.000 1.105 17 M CB 0.004 32.031 32.600 -0.954 0.000 1.385 17 M HN 0.125 nan 8.290 nan 0.000 0.417 18 V N -0.219 119.527 119.914 -0.279 0.000 2.392 18 V HA -0.264 3.856 4.120 0.001 0.000 0.249 18 V C 2.245 178.209 176.094 -0.217 0.000 1.059 18 V CA 2.149 64.331 62.300 -0.196 0.000 1.051 18 V CB -0.816 30.927 31.823 -0.134 0.000 0.658 18 V HN 0.526 nan 8.190 nan 0.000 0.455 19 S N -0.410 115.174 115.700 -0.193 0.000 2.377 19 S HA 0.032 4.502 4.470 0.001 0.000 0.223 19 S C 1.897 176.317 174.600 -0.300 0.000 1.030 19 S CA 1.124 59.172 58.200 -0.253 0.000 0.970 19 S CB -0.202 63.001 63.200 0.005 0.000 0.830 19 S HN 0.482 nan 8.310 nan 0.000 0.473 20 I N 2.249 122.706 120.570 -0.189 0.000 2.163 20 I HA -0.232 3.938 4.170 0.001 0.000 0.243 20 I C 2.014 178.035 176.117 -0.159 0.000 1.085 20 I CA 1.317 62.536 61.300 -0.136 0.000 1.347 20 I CB -0.540 37.439 38.000 -0.036 0.000 1.044 20 I HN 0.237 nan 8.210 nan 0.000 0.408 21 D N 0.290 120.591 120.400 -0.165 0.000 2.117 21 D HA -0.242 4.399 4.640 0.001 0.000 0.197 21 D C 2.105 178.301 176.300 -0.173 0.000 0.987 21 D CA 1.322 55.237 54.000 -0.141 0.000 0.829 21 D CB -0.264 40.458 40.800 -0.129 0.000 0.961 21 D HN 0.358 nan 8.370 nan 0.000 0.460 22 Q N 0.344 119.976 119.800 -0.279 0.000 2.084 22 Q HA -0.085 4.256 4.340 0.001 0.000 0.202 22 Q C 2.401 178.249 176.000 -0.253 0.000 0.978 22 Q CA 0.826 56.442 55.803 -0.311 0.000 0.844 22 Q CB -0.155 28.221 28.738 -0.605 0.000 0.898 22 Q HN 0.250 nan 8.270 nan 0.000 0.426 23 L N -0.380 120.650 121.223 -0.321 0.000 1.994 23 L HA -0.224 4.116 4.340 0.001 0.000 0.208 23 L C 2.226 179.049 176.870 -0.078 0.000 1.071 23 L CA 1.119 55.817 54.840 -0.236 0.000 0.745 23 L CB -0.443 41.420 42.059 -0.327 0.000 0.892 23 L HN 0.301 nan 8.230 nan 0.000 0.431 24 L N -0.591 120.579 121.223 -0.088 0.000 2.187 24 L HA -0.254 4.087 4.340 0.001 0.000 0.213 24 L C 1.907 178.770 176.870 -0.012 0.000 1.100 24 L CA 1.063 55.880 54.840 -0.038 0.000 0.765 24 L CB -0.534 41.499 42.059 -0.043 0.000 0.904 24 L HN 0.270 nan 8.230 nan 0.000 0.437 25 D N -0.766 119.618 120.400 -0.026 0.000 2.183 25 D HA -0.122 4.519 4.640 0.001 0.000 0.203 25 D C 2.161 178.478 176.300 0.028 0.000 0.969 25 D CA 1.263 55.258 54.000 -0.007 0.000 0.842 25 D CB 0.107 40.892 40.800 -0.026 0.000 0.957 25 D HN 0.268 nan 8.370 nan 0.000 0.484 26 S N -0.909 114.829 115.700 0.064 0.000 2.603 26 S HA 0.075 4.545 4.470 0.001 0.000 0.220 26 S C 1.212 175.874 174.600 0.103 0.000 0.967 26 S CA 0.078 58.342 58.200 0.106 0.000 0.920 26 S CB -0.051 63.273 63.200 0.206 0.000 0.773 26 S HN 0.176 nan 8.310 nan 0.000 0.529 27 M N 0.988 120.638 119.600 0.083 0.000 2.603 27 M HA 0.134 4.615 4.480 0.001 0.000 0.380 27 M C 1.303 177.629 176.300 0.043 0.000 1.158 27 M CA -0.132 55.211 55.300 0.071 0.000 0.921 27 M CB 0.883 33.535 32.600 0.087 0.000 1.417 27 M HN 0.390 nan 8.290 nan 0.000 0.523 28 K N -1.398 119.022 120.400 0.033 0.000 2.366 28 K HA 0.165 4.485 4.320 0.001 0.000 0.198 28 K C 1.581 178.196 176.600 0.024 0.000 1.044 28 K CA 1.302 57.603 56.287 0.023 0.000 0.973 28 K CB -1.309 31.200 32.500 0.015 0.000 0.767 28 K HN 0.541 nan 8.250 nan 0.000 0.475 29 E N 1.134 121.350 120.200 0.027 0.000 2.112 29 E HA 0.258 4.609 4.350 0.001 0.000 0.190 29 E C 1.492 178.110 176.600 0.030 0.000 0.979 29 E CA 1.082 57.497 56.400 0.025 0.000 0.814 29 E CB -0.921 28.792 29.700 0.022 0.000 0.762 29 E HN 0.909 nan 8.360 nan 0.000 0.460 30 I N -1.431 119.161 120.570 0.038 0.000 3.211 30 I HA 0.663 4.833 4.170 0.001 0.000 0.297 30 I C 1.967 178.115 176.117 0.051 0.000 1.095 30 I CA 0.321 61.650 61.300 0.047 0.000 1.239 30 I CB 0.188 38.223 38.000 0.058 0.000 1.455 30 I HN 0.981 nan 8.210 nan 0.000 0.630 31 G N 0.099 108.938 108.800 0.064 0.000 3.102 31 G HA2 0.110 4.071 3.960 0.001 0.000 0.200 31 G HA3 0.110 4.071 3.960 0.001 0.000 0.200 31 G C 1.355 176.293 174.900 0.063 0.000 1.685 31 G CA 0.707 45.848 45.100 0.068 0.000 1.299 31 G HN 2.486 nan 8.290 nan 0.000 0.576 32 S N 1.205 116.933 115.700 0.046 0.000 3.188 32 S HA 0.488 4.958 4.470 0.001 0.000 0.257 32 S C 1.103 175.726 174.600 0.039 0.000 1.163 32 S CA 1.735 59.958 58.200 0.039 0.000 1.259 32 S CB -1.531 61.686 63.200 0.029 0.000 0.995 32 S HN 2.124 nan 8.310 nan 0.000 0.474 33 N N -1.058 117.671 118.700 0.049 0.000 1.842 33 N HA 0.242 4.982 4.740 0.001 0.000 0.226 33 N C 0.407 175.949 175.510 0.054 0.000 1.431 33 N CA 0.378 53.456 53.050 0.045 0.000 0.722 33 N CB -0.807 37.704 38.487 0.041 0.000 1.040 33 N HN 0.766 nan 8.380 nan 0.000 0.534 34 c N -1.121 117.524 118.600 0.075 0.000 2.335 34 c HA 0.937 5.507 4.570 0.001 0.000 0.363 34 c C 1.486 175.612 174.090 0.061 0.000 1.198 34 c CA -0.973 55.409 56.329 0.088 0.000 2.279 34 c CB -0.004 42.597 42.510 0.151 0.000 2.334 34 c HN 1.058 nan 8.230 nan 0.000 0.559 35 L N 1.923 123.164 121.223 0.031 0.000 2.791 35 L HA 0.125 4.465 4.340 0.001 0.000 0.276 35 L C 1.076 177.911 176.870 -0.058 0.000 1.136 35 L CA 0.736 55.558 54.840 -0.030 0.000 1.008 35 L CB -2.253 39.761 42.059 -0.074 0.000 1.348 35 L HN 0.926 nan 8.230 nan 0.000 0.476 36 N N 1.193 119.883 118.700 -0.016 0.000 2.244 36 N HA -0.139 4.601 4.740 0.001 0.000 0.183 36 N C 1.280 176.761 175.510 -0.048 0.000 1.016 36 N CA 1.212 54.269 53.050 0.011 0.000 0.866 36 N CB -0.247 38.257 38.487 0.027 0.000 0.980 36 N HN 1.031 nan 8.380 nan 0.000 0.430 37 N N 0.642 119.291 118.700 -0.085 0.000 2.068 37 N HA -0.179 4.562 4.740 0.001 0.000 0.290 37 N C -0.348 175.081 175.510 -0.136 0.000 1.372 37 N CA 0.359 53.355 53.050 -0.089 0.000 0.863 37 N CB -0.451 37.979 38.487 -0.096 0.000 1.174 37 N HN 0.274 nan 8.380 nan 0.000 0.494 38 E N 2.240 122.456 120.200 0.027 0.000 2.900 38 E HA -0.074 4.276 4.350 0.001 0.000 0.259 38 E C -0.116 176.643 176.600 0.265 0.000 0.918 38 E CA -0.041 56.496 56.400 0.229 0.000 0.960 38 E CB -0.628 29.212 29.700 0.234 0.000 0.908 38 E HN 0.439 nan 8.360 nan 0.000 0.511 39 F N 3.608 123.853 119.950 0.491 0.000 2.444 39 F HA 0.247 4.775 4.527 0.001 0.000 0.331 39 F C 2.067 178.061 175.800 0.323 0.000 1.167 39 F CA -0.523 57.712 58.000 0.391 0.000 1.262 39 F CB 0.254 39.547 39.000 0.487 0.000 1.196 39 F HN 0.474 nan 8.300 nan 0.000 0.583 40 N N 0.592 119.503 118.700 0.352 0.000 2.205 40 N HA -0.241 4.500 4.740 0.001 0.000 0.186 40 N C 1.932 177.555 175.510 0.188 0.000 1.015 40 N CA 1.067 54.242 53.050 0.209 0.000 0.862 40 N CB -0.444 38.116 38.487 0.121 0.000 0.986 40 N HN 0.630 nan 8.380 nan 0.000 0.429 41 F N 1.096 121.083 119.950 0.061 0.000 2.120 41 F HA -0.187 4.340 4.527 0.001 0.000 0.300 41 F C 1.719 177.539 175.800 0.033 0.000 1.095 41 F CA 1.497 59.490 58.000 -0.012 0.000 1.249 41 F CB -0.536 38.388 39.000 -0.125 0.000 0.995 41 F HN -0.065 nan 8.300 nan 0.000 0.480 42 F N 0.164 120.320 119.950 0.344 0.000 2.456 42 F HA 0.008 4.535 4.527 0.001 0.000 0.298 42 F C 2.141 177.979 175.800 0.063 0.000 1.104 42 F CA 0.624 58.739 58.000 0.193 0.000 1.435 42 F CB -0.473 38.718 39.000 0.317 0.000 1.078 42 F HN -0.152 nan 8.300 nan 0.000 0.546 43 K N 0.478 121.006 120.400 0.214 0.000 2.103 43 K HA -0.063 4.257 4.320 0.001 0.000 0.204 43 K C 2.616 179.196 176.600 -0.034 0.000 1.052 43 K CA 1.258 57.601 56.287 0.093 0.000 0.945 43 K CB -0.304 32.248 32.500 0.087 0.000 0.722 43 K HN 0.240 nan 8.250 nan 0.000 0.443 44 R N 1.443 121.841 120.500 -0.170 0.000 2.127 44 R HA 0.028 4.368 4.340 0.001 0.000 0.217 44 R C 0.182 176.201 176.300 -0.469 0.000 1.074 44 R CA 1.083 56.959 56.100 -0.374 0.000 0.991 44 R CB -0.862 29.098 30.300 -0.567 0.000 0.895 44 R HN 0.406 nan 8.270 nan 0.000 0.450 45 H N -1.019 117.959 119.070 -0.154 0.000 2.587 45 H HA 0.622 5.179 4.556 0.001 0.000 0.325 45 H C -0.795 174.546 175.328 0.021 0.000 1.012 45 H CA -0.616 55.356 56.048 -0.127 0.000 1.213 45 H CB 1.539 31.065 29.762 -0.393 0.000 1.431 45 H HN 0.233 nan 8.280 nan 0.000 0.492 46 I N 1.310 121.935 120.570 0.091 0.000 2.693 46 I HA 0.152 4.322 4.170 0.001 0.000 0.303 46 I C 0.056 176.013 176.117 -0.267 0.000 1.025 46 I CA -0.979 60.249 61.300 -0.120 0.000 1.086 46 I CB 2.146 40.091 38.000 -0.092 0.000 1.268 46 I HN 0.623 nan 8.210 nan 0.000 0.440 47 c N 4.470 122.696 118.600 -0.622 0.000 2.700 47 c HA 0.212 4.783 4.570 0.001 0.000 0.529 47 c C 0.284 174.227 174.090 -0.244 0.000 1.093 47 c CA -0.612 55.406 56.329 -0.517 0.000 1.320 47 c CB -2.122 39.939 42.510 -0.747 0.000 1.478 47 c HN 0.572 nan 8.230 nan 0.000 0.598 48 D N 2.423 122.739 120.400 -0.141 0.000 2.372 48 D HA 0.256 4.897 4.640 0.001 0.000 0.243 48 D C 0.603 176.860 176.300 -0.072 0.000 1.121 48 D CA 0.572 54.517 54.000 -0.092 0.000 0.898 48 D CB 1.450 42.216 40.800 -0.057 0.000 1.202 48 D HN 0.723 nan 8.370 nan 0.000 0.428 49 A N 3.485 126.268 122.820 -0.062 0.000 2.600 49 A HA -0.154 4.166 4.320 0.001 0.000 0.244 49 A C 0.682 178.242 177.584 -0.040 0.000 1.016 49 A CA 0.176 52.183 52.037 -0.049 0.000 0.778 49 A CB -0.306 18.671 19.000 -0.038 0.000 0.920 49 A HN 0.711 nan 8.150 nan 0.000 0.513 50 N N 0.447 119.124 118.700 -0.039 0.000 2.666 50 N HA -0.235 4.506 4.740 0.001 0.000 0.274 50 N C 0.590 176.083 175.510 -0.029 0.000 1.043 50 N CA 1.622 54.653 53.050 -0.032 0.000 0.782 50 N CB -0.849 37.624 38.487 -0.023 0.000 0.912 50 N HN 1.437 nan 8.380 nan 0.000 0.556 51 K N -1.096 119.285 120.400 -0.032 0.000 2.541 51 K HA 0.082 4.403 4.320 0.001 0.000 0.151 51 K C 1.083 177.677 176.600 -0.010 0.000 1.459 51 K CA 0.508 56.783 56.287 -0.020 0.000 1.096 51 K CB -0.460 32.030 32.500 -0.016 0.000 1.331 51 K HN 0.209 nan 8.250 nan 0.000 0.480 52 E N 0.063 120.241 120.200 -0.036 0.000 2.077 52 E HA -0.008 4.342 4.350 0.001 0.000 0.193 52 E C 2.288 178.872 176.600 -0.027 0.000 0.989 52 E CA 1.743 58.114 56.400 -0.048 0.000 0.800 52 E CB -0.200 29.432 29.700 -0.113 0.000 0.746 52 E HN 0.572 nan 8.360 nan 0.000 0.452 53 G N 0.867 109.638 108.800 -0.048 0.000 2.476 53 G HA2 -0.379 3.581 3.960 0.001 0.000 0.218 53 G HA3 -0.379 3.581 3.960 0.001 0.000 0.218 53 G C 1.918 176.838 174.900 0.032 0.000 1.164 53 G CA 2.479 47.559 45.100 -0.033 0.000 0.768 53 G HN 0.383 nan 8.290 nan 0.000 0.560 54 M N 0.165 119.777 119.600 0.021 0.000 2.149 54 M HA 0.199 4.680 4.480 0.001 0.000 0.261 54 M C 2.479 178.824 176.300 0.075 0.000 1.064 54 M CA 2.260 57.564 55.300 0.006 0.000 1.102 54 M CB -1.516 31.075 32.600 -0.015 0.000 1.369 54 M HN 0.379 nan 8.290 nan 0.000 0.408 55 F N 0.172 120.097 119.950 -0.042 0.000 2.128 55 F HA -0.014 4.513 4.527 0.001 0.000 0.295 55 F C 1.970 177.777 175.800 0.012 0.000 1.100 55 F CA 1.899 59.882 58.000 -0.029 0.000 1.260 55 F CB -0.172 38.802 39.000 -0.043 0.000 1.009 55 F HN 0.252 nan 8.300 nan 0.000 0.476 56 L N -0.820 120.385 121.223 -0.029 0.000 2.046 56 L HA -0.222 4.118 4.340 0.001 0.000 0.208 56 L C 2.399 179.204 176.870 -0.108 0.000 1.077 56 L CA 1.361 56.095 54.840 -0.176 0.000 0.747 56 L CB -0.903 40.965 42.059 -0.319 0.000 0.896 56 L HN 0.224 nan 8.230 nan 0.000 0.432 57 F N 0.659 120.518 119.950 -0.152 0.000 2.043 57 F HA -0.313 4.215 4.527 0.000 0.000 0.297 57 F C 3.000 178.730 175.800 -0.118 0.000 1.121 57 F CA 1.999 59.939 58.000 -0.099 0.000 1.199 57 F CB -0.590 38.365 39.000 -0.075 0.000 0.968 57 F HN -0.244 nan 8.300 nan 0.000 0.478 58 R N 0.190 120.820 120.500 0.217 0.000 2.080 58 R HA -0.122 4.218 4.340 0.001 0.000 0.236 58 R C 2.579 178.882 176.300 0.005 0.000 1.137 58 R CA 1.320 57.474 56.100 0.091 0.000 0.943 58 R CB -1.559 28.672 30.300 -0.115 0.000 0.846 58 R HN 0.532 nan 8.270 nan 0.000 0.431 59 A N 0.173 122.888 122.820 -0.174 0.000 1.948 59 A HA -0.044 4.276 4.320 0.001 0.000 0.220 59 A C 2.532 180.034 177.584 -0.136 0.000 1.177 59 A CA 2.082 54.003 52.037 -0.194 0.000 0.636 59 A CB -1.048 17.680 19.000 -0.454 0.000 0.815 59 A HN 0.679 nan 8.150 nan 0.000 0.449 60 A N -0.633 122.111 122.820 -0.126 0.000 1.902 60 A HA -0.093 4.227 4.320 0.001 0.000 0.217 60 A C 2.357 179.883 177.584 -0.098 0.000 1.181 60 A CA 1.780 53.755 52.037 -0.103 0.000 0.623 60 A CB -0.475 18.439 19.000 -0.142 0.000 0.818 60 A HN 0.416 nan 8.150 nan 0.000 0.443 61 R N -0.585 119.852 120.500 -0.104 0.000 2.066 61 R HA -0.032 4.309 4.340 0.001 0.000 0.232 61 R C 2.337 178.625 176.300 -0.021 0.000 1.131 61 R CA 1.575 57.639 56.100 -0.060 0.000 0.955 61 R CB -0.953 29.338 30.300 -0.014 0.000 0.851 61 R HN 0.666 nan 8.270 nan 0.000 0.432 62 K N 0.996 121.370 120.400 -0.044 0.000 2.160 62 K HA -0.000 4.320 4.320 0.001 0.000 0.206 62 K C 1.994 178.666 176.600 0.121 0.000 1.047 62 K CA 1.339 57.601 56.287 -0.042 0.000 0.930 62 K CB -0.687 31.644 32.500 -0.281 0.000 0.720 62 K HN 0.238 nan 8.250 nan 0.000 0.450 63 L N -0.122 121.136 121.223 0.058 0.000 2.013 63 L HA -0.248 4.093 4.340 0.001 0.000 0.212 63 L C 2.503 179.506 176.870 0.221 0.000 1.073 63 L CA 1.601 56.501 54.840 0.101 0.000 0.753 63 L CB -0.281 41.764 42.059 -0.023 0.000 0.890 63 L HN 0.218 nan 8.230 nan 0.000 0.432 64 R N -0.400 120.166 120.500 0.110 0.000 2.159 64 R HA -0.200 4.140 4.340 0.001 0.000 0.237 64 R C 2.072 178.440 176.300 0.113 0.000 1.131 64 R CA 1.129 57.285 56.100 0.093 0.000 0.982 64 R CB -0.135 30.183 30.300 0.031 0.000 0.868 64 R HN 0.515 nan 8.270 nan 0.000 0.453 65 Q N -0.895 118.969 119.800 0.105 0.000 2.561 65 Q HA -0.145 4.196 4.340 0.001 0.000 0.217 65 Q C 0.311 176.204 176.000 -0.179 0.000 0.980 65 Q CA 0.759 56.531 55.803 -0.053 0.000 0.927 65 Q CB 0.154 28.802 28.738 -0.149 0.000 0.980 65 Q HN 0.338 nan 8.270 nan 0.000 0.525 66 F N -0.420 119.551 119.950 0.035 0.000 2.653 66 F HA 0.211 4.739 4.527 0.001 0.000 0.304 66 F C 0.339 176.195 175.800 0.093 0.000 1.092 66 F CA -0.202 57.844 58.000 0.076 0.000 1.279 66 F CB 0.562 39.633 39.000 0.119 0.000 1.044 66 F HN -0.097 nan 8.300 nan 0.000 0.564 67 L N 1.425 122.760 121.223 0.186 0.000 2.290 67 L HA 0.420 4.760 4.340 0.001 0.000 0.284 67 L C 0.620 177.540 176.870 0.084 0.000 1.078 67 L CA -0.489 54.433 54.840 0.137 0.000 0.815 67 L CB 0.407 42.521 42.059 0.091 0.000 1.162 67 L HN 0.026 nan 8.230 nan 0.000 0.435 68 K N 2.352 122.806 120.400 0.091 0.000 2.218 68 K HA 0.575 4.895 4.320 0.001 0.000 0.276 68 K C 1.008 177.631 176.600 0.038 0.000 1.022 68 K CA 0.252 56.571 56.287 0.053 0.000 0.946 68 K CB 0.755 33.288 32.500 0.055 0.000 1.000 68 K HN 0.655 nan 8.250 nan 0.000 0.468 69 M N 1.619 121.232 119.600 0.021 0.000 2.204 69 M HA -0.185 4.295 4.480 0.001 0.000 0.255 69 M C 1.876 178.187 176.300 0.017 0.000 1.073 69 M CA 3.340 58.649 55.300 0.014 0.000 1.084 69 M CB -2.246 30.358 32.600 0.007 0.000 1.289 69 M HN 1.470 nan 8.290 nan 0.000 0.419 70 N N 1.760 120.471 118.700 0.018 0.000 3.027 70 N HA 0.371 5.112 4.740 0.001 0.000 0.309 70 N C 0.457 175.983 175.510 0.027 0.000 1.222 70 N CA 0.448 53.509 53.050 0.018 0.000 1.187 70 N CB -1.114 37.382 38.487 0.014 0.000 1.458 70 N HN 0.773 nan 8.380 nan 0.000 0.535 71 S N 0.329 116.046 115.700 0.028 0.000 3.844 71 S HA 0.075 4.545 4.470 0.001 0.000 0.193 71 S C 0.650 175.265 174.600 0.025 0.000 1.255 71 S CA 0.183 58.404 58.200 0.036 0.000 1.028 71 S CB -0.618 62.599 63.200 0.029 0.000 1.436 71 S HN 0.723 nan 8.310 nan 0.000 0.442 72 T N 1.432 116.002 114.554 0.027 0.000 3.077 72 T HA 0.600 4.951 4.350 0.001 0.000 0.359 72 T C -0.287 174.428 174.700 0.025 0.000 1.108 72 T CA -0.258 61.851 62.100 0.015 0.000 1.170 72 T CB 0.130 69.003 68.868 0.008 0.000 1.045 72 T HN 0.516 nan 8.240 nan 0.000 0.505 73 G N 3.170 111.986 108.800 0.028 0.000 2.498 73 G HA2 0.287 4.248 3.960 0.001 0.000 0.301 73 G HA3 0.287 4.248 3.960 0.001 0.000 0.301 73 G C 0.172 175.100 174.900 0.048 0.000 1.577 73 G CA -0.608 44.520 45.100 0.047 0.000 0.868 73 G HN 0.371 nan 8.290 nan 0.000 0.599 74 D N 0.393 120.813 120.400 0.034 0.000 2.268 74 D HA -0.227 4.413 4.640 0.001 0.000 0.189 74 D C 1.982 178.311 176.300 0.049 0.000 1.010 74 D CA 2.044 56.035 54.000 -0.014 0.000 0.862 74 D CB -0.012 40.832 40.800 0.075 0.000 0.943 74 D HN 0.327 nan 8.370 nan 0.000 0.451 75 F N 1.573 121.555 119.950 0.054 0.000 2.043 75 F HA -0.245 4.282 4.527 0.001 0.000 0.297 75 F C 2.152 177.994 175.800 0.071 0.000 1.121 75 F CA 2.057 60.113 58.000 0.094 0.000 1.199 75 F CB -0.285 38.756 39.000 0.068 0.000 0.968 75 F HN -0.139 nan 8.300 nan 0.000 0.478 76 D N 0.077 120.636 120.400 0.264 0.000 2.178 76 D HA -0.170 4.470 4.640 0.001 0.000 0.201 76 D C 2.369 178.674 176.300 0.008 0.000 0.980 76 D CA 1.179 55.265 54.000 0.144 0.000 0.842 76 D CB -0.290 40.602 40.800 0.153 0.000 0.948 76 D HN 0.299 nan 8.370 nan 0.000 0.472 77 L N -0.019 121.180 121.223 -0.040 0.000 2.046 77 L HA -0.186 4.154 4.340 0.001 0.000 0.208 77 L C 2.336 179.125 176.870 -0.136 0.000 1.077 77 L CA 1.026 55.800 54.840 -0.110 0.000 0.747 77 L CB -0.343 41.609 42.059 -0.179 0.000 0.896 77 L HN 0.255 nan 8.230 nan 0.000 0.432 78 H N -0.243 118.751 119.070 -0.127 0.000 2.387 78 H HA -0.117 4.439 4.556 0.001 0.000 0.299 78 H C 2.372 177.582 175.328 -0.196 0.000 1.090 78 H CA 1.322 57.264 56.048 -0.176 0.000 1.332 78 H CB -0.120 29.496 29.762 -0.243 0.000 1.386 78 H HN 0.291 nan 8.280 nan 0.000 0.516 79 L N 0.034 121.186 121.223 -0.118 0.000 2.017 79 L HA -0.179 4.161 4.340 0.001 0.000 0.208 79 L C 2.713 179.554 176.870 -0.048 0.000 1.073 79 L CA 0.728 55.496 54.840 -0.120 0.000 0.745 79 L CB -0.402 41.595 42.059 -0.102 0.000 0.894 79 L HN 0.198 nan 8.230 nan 0.000 0.432 80 L N -0.354 120.851 121.223 -0.032 0.000 2.046 80 L HA -0.267 4.073 4.340 0.001 0.000 0.208 80 L C 2.678 179.533 176.870 -0.024 0.000 1.077 80 L CA 1.532 56.359 54.840 -0.021 0.000 0.747 80 L CB -0.260 41.787 42.059 -0.020 0.000 0.896 80 L HN 0.247 nan 8.230 nan 0.000 0.432 81 K N -0.821 119.563 120.400 -0.026 0.000 2.032 81 K HA -0.174 4.147 4.320 0.001 0.000 0.209 81 K C 1.924 178.517 176.600 -0.012 0.000 1.048 81 K CA 1.429 57.704 56.287 -0.019 0.000 0.927 81 K CB -0.272 32.223 32.500 -0.009 0.000 0.712 81 K HN 0.112 nan 8.250 nan 0.000 0.441 82 V N 1.480 121.387 119.914 -0.011 0.000 2.287 82 V HA -0.298 3.822 4.120 0.001 0.000 0.248 82 V C 2.470 178.581 176.094 0.029 0.000 1.053 82 V CA 2.342 64.644 62.300 0.004 0.000 1.027 82 V CB -0.564 31.251 31.823 -0.013 0.000 0.646 82 V HN 0.478 nan 8.190 nan 0.000 0.447 83 S N -0.668 115.032 115.700 0.000 0.000 2.371 83 S HA -0.092 4.378 4.470 0.001 0.000 0.221 83 S C 1.826 176.410 174.600 -0.026 0.000 1.036 83 S CA 0.892 59.085 58.200 -0.012 0.000 0.965 83 S CB -0.425 62.755 63.200 -0.034 0.000 0.845 83 S HN 0.641 nan 8.310 nan 0.000 0.475 84 E N 1.400 121.585 120.200 -0.026 0.000 2.204 84 E HA -0.046 4.304 4.350 0.001 0.000 0.195 84 E C 2.120 178.713 176.600 -0.012 0.000 0.990 84 E CA 0.894 57.276 56.400 -0.030 0.000 0.821 84 E CB -0.487 29.198 29.700 -0.024 0.000 0.750 84 E HN 0.735 nan 8.360 nan 0.000 0.477 85 G N 0.710 109.512 108.800 0.004 0.000 2.404 85 G HA2 -0.218 3.742 3.960 0.001 0.000 0.214 85 G HA3 -0.218 3.742 3.960 0.001 0.000 0.214 85 G C 1.635 176.580 174.900 0.074 0.000 1.189 85 G CA 1.087 46.199 45.100 0.020 0.000 0.789 85 G HN 0.161 nan 8.290 nan 0.000 0.533 86 T N 1.281 115.913 114.554 0.131 0.000 2.699 86 T HA -0.165 4.186 4.350 0.001 0.000 0.268 86 T C 2.582 177.381 174.700 0.165 0.000 1.036 86 T CA 1.881 64.161 62.100 0.299 0.000 1.147 86 T CB -0.627 68.433 68.868 0.319 0.000 0.862 86 T HN 0.291 nan 8.240 nan 0.000 0.446 87 T N 2.792 117.356 114.554 0.016 0.000 2.580 87 T HA -0.100 4.251 4.350 0.001 0.000 0.265 87 T C 1.892 176.595 174.700 0.005 0.000 1.063 87 T CA 1.233 63.287 62.100 -0.077 0.000 1.170 87 T CB -0.431 68.354 68.868 -0.139 0.000 0.863 87 T HN 0.230 nan 8.240 nan 0.000 0.418 88 I N 1.289 121.872 120.570 0.021 0.000 2.502 88 I HA -0.082 4.088 4.170 0.001 0.000 0.258 88 I C 2.090 178.250 176.117 0.072 0.000 1.172 88 I CA 1.053 62.375 61.300 0.037 0.000 1.430 88 I CB -1.612 36.403 38.000 0.025 0.000 1.086 88 I HN 0.298 nan 8.210 nan 0.000 0.440 89 L N -0.477 120.817 121.223 0.119 0.000 2.418 89 L HA 0.072 4.412 4.340 0.001 0.000 0.218 89 L C 1.154 178.122 176.870 0.163 0.000 1.125 89 L CA 0.343 55.284 54.840 0.167 0.000 0.835 89 L CB -0.162 42.070 42.059 0.289 0.000 0.953 89 L HN 0.108 nan 8.230 nan 0.000 0.454 124 K N 1.774 122.097 120.400 -0.127 0.000 2.355 124 K HA 0.846 5.167 4.320 0.001 0.000 0.270 124 K C 0.286 176.730 176.600 -0.260 0.000 1.003 124 K CA 0.295 56.477 56.287 -0.174 0.000 0.957 124 K CB 0.072 32.503 32.500 -0.115 0.000 0.939 124 K HN 0.837 nan 8.250 nan 0.000 0.482 125 L N 1.011 121.971 121.223 -0.438 0.000 2.370 125 L HA 0.512 4.852 4.340 0.001 0.000 0.266 125 L C -0.119 176.482 176.870 -0.448 0.000 1.002 125 L CA -1.106 53.392 54.840 -0.569 0.000 0.818 125 L CB 2.490 43.909 42.059 -1.067 0.000 1.325 125 L HN 0.857 nan 8.230 nan 0.000 0.418 126 N N -1.136 117.456 118.700 -0.180 0.000 2.168 126 N HA 0.029 4.770 4.740 0.001 0.000 0.216 126 N C -0.554 175.054 175.510 0.164 0.000 1.259 126 N CA -0.341 52.717 53.050 0.014 0.000 0.902 126 N CB 0.454 38.943 38.487 0.004 0.000 1.079 126 N HN 0.555 nan 8.380 nan 0.000 0.507 127 D N 1.013 121.534 120.400 0.202 0.000 2.346 127 D HA 0.089 4.729 4.640 0.001 0.000 0.260 127 D C 1.010 177.544 176.300 0.388 0.000 1.252 127 D CA 0.141 54.309 54.000 0.279 0.000 0.895 127 D CB 0.587 41.565 40.800 0.297 0.000 1.097 127 D HN 0.087 nan 8.370 nan 0.000 0.489 128 L N 2.936 124.319 121.223 0.268 0.000 2.275 128 L HA -0.127 4.214 4.340 0.001 0.000 0.215 128 L C 2.183 179.155 176.870 0.169 0.000 1.119 128 L CA 0.186 55.151 54.840 0.209 0.000 0.790 128 L CB -0.186 41.954 42.059 0.135 0.000 0.919 128 L HN 0.585 nan 8.230 nan 0.000 0.443 129 c N -0.563 118.173 118.600 0.227 0.000 2.446 129 c HA -0.204 4.366 4.570 0.001 0.000 0.277 129 c C 2.688 176.888 174.090 0.184 0.000 1.275 129 c CA 0.571 57.048 56.329 0.245 0.000 1.727 129 c CB -0.724 42.009 42.510 0.372 0.000 2.010 129 c HN 0.570 nan 8.230 nan 0.000 0.486 130 F N 1.079 121.021 119.950 -0.014 0.000 2.146 130 F HA -0.054 4.474 4.527 0.001 0.000 0.298 130 F C 2.001 177.705 175.800 -0.161 0.000 1.096 130 F CA 1.308 59.093 58.000 -0.359 0.000 1.275 130 F CB -0.554 38.194 39.000 -0.420 0.000 1.008 130 F HN 0.108 nan 8.300 nan 0.000 0.480 131 L N 1.176 122.275 121.223 -0.208 0.000 1.994 131 L HA -0.184 4.157 4.340 0.001 0.000 0.208 131 L C 2.506 179.164 176.870 -0.355 0.000 1.071 131 L CA 2.218 56.705 54.840 -0.589 0.000 0.745 131 L CB -1.122 40.566 42.059 -0.620 0.000 0.892 131 L HN 0.219 nan 8.230 nan 0.000 0.431 132 K N -0.663 119.642 120.400 -0.158 0.000 2.044 132 K HA -0.269 4.051 4.320 0.001 0.000 0.210 132 K C 2.457 178.989 176.600 -0.114 0.000 1.049 132 K CA 1.919 58.153 56.287 -0.088 0.000 0.927 132 K CB -0.259 32.237 32.500 -0.005 0.000 0.713 132 K HN 0.286 nan 8.250 nan 0.000 0.443 133 R N 0.310 120.726 120.500 -0.140 0.000 2.148 133 R HA -0.083 4.258 4.340 0.001 0.000 0.223 133 R C 2.309 178.508 176.300 -0.168 0.000 1.088 133 R CA 0.749 56.749 56.100 -0.168 0.000 0.985 133 R CB -0.118 30.069 30.300 -0.190 0.000 0.880 133 R HN 0.228 nan 8.270 nan 0.000 0.451 134 L N 0.924 122.011 121.223 -0.226 0.000 2.027 134 L HA -0.100 4.240 4.340 0.001 0.000 0.206 134 L C 1.865 178.709 176.870 -0.042 0.000 1.074 134 L CA 1.618 56.383 54.840 -0.125 0.000 0.745 134 L CB -0.337 41.389 42.059 -0.555 0.000 0.898 134 L HN 0.188 nan 8.230 nan 0.000 0.433 135 L N -0.977 120.177 121.223 -0.116 0.000 2.046 135 L HA -0.245 4.095 4.340 0.001 0.000 0.208 135 L C 2.656 179.544 176.870 0.030 0.000 1.077 135 L CA 1.492 56.306 54.840 -0.044 0.000 0.747 135 L CB -0.690 41.317 42.059 -0.088 0.000 0.896 135 L HN 0.396 nan 8.230 nan 0.000 0.432 136 Q N -0.224 119.575 119.800 -0.002 0.000 2.096 136 Q HA -0.268 4.072 4.340 0.001 0.000 0.204 136 Q C 2.142 178.176 176.000 0.057 0.000 0.982 136 Q CA 1.674 57.486 55.803 0.015 0.000 0.850 136 Q CB -0.109 28.612 28.738 -0.029 0.000 0.901 136 Q HN 0.346 nan 8.270 nan 0.000 0.422 137 E N 0.648 120.897 120.200 0.081 0.000 2.150 137 E HA -0.104 4.247 4.350 0.001 0.000 0.193 137 E C 1.712 178.499 176.600 0.311 0.000 0.985 137 E CA 0.747 57.249 56.400 0.171 0.000 0.814 137 E CB -0.032 29.871 29.700 0.339 0.000 0.752 137 E HN 0.327 nan 8.360 nan 0.000 0.466 138 I N 0.261 121.024 120.570 0.321 0.000 2.226 138 I HA -0.287 3.883 4.170 0.001 0.000 0.245 138 I C 2.371 178.695 176.117 0.345 0.000 1.100 138 I CA 1.104 62.603 61.300 0.332 0.000 1.374 138 I CB -0.194 37.961 38.000 0.257 0.000 1.057 138 I HN 0.061 nan 8.210 nan 0.000 0.413 139 K N 0.587 121.162 120.400 0.292 0.000 2.026 139 K HA -0.178 4.142 4.320 0.001 0.000 0.208 139 K C 2.076 178.798 176.600 0.204 0.000 1.048 139 K CA 2.088 58.557 56.287 0.303 0.000 0.929 139 K CB -0.098 32.527 32.500 0.208 0.000 0.713 139 K HN 0.231 nan 8.250 nan 0.000 0.439 140 T N 0.323 114.949 114.554 0.120 0.000 2.720 140 T HA -0.210 4.140 4.350 0.001 0.000 0.268 140 T C 1.995 176.695 174.700 0.001 0.000 1.037 140 T CA 1.343 63.470 62.100 0.045 0.000 1.144 140 T CB -0.604 68.260 68.868 -0.007 0.000 0.864 140 T HN 0.400 nan 8.240 nan 0.000 0.444 141 c N -0.095 118.499 118.600 -0.010 0.000 2.425 141 c HA -0.048 4.522 4.570 0.001 0.000 0.277 141 c C 2.400 176.391 174.090 -0.165 0.000 1.280 141 c CA 0.136 56.401 56.329 -0.107 0.000 1.744 141 c CB -1.587 40.909 42.510 -0.023 0.000 1.989 141 c HN 0.745 nan 8.230 nan 0.000 0.491 142 W N 0.996 122.199 121.300 -0.161 0.000 2.363 142 W HA -0.077 4.583 4.660 0.000 0.000 0.296 142 W C 2.344 178.679 176.519 -0.307 0.000 1.212 142 W CA 1.147 58.252 57.345 -0.400 0.000 1.260 142 W CB -0.476 28.374 29.460 -1.018 0.000 1.131 142 W HN 0.343 nan 8.180 nan 0.000 0.530 143 N N 0.281 119.011 118.700 0.050 0.000 2.069 143 N HA -0.169 4.571 4.740 0.001 0.000 0.191 143 N C 1.749 177.274 175.510 0.026 0.000 1.031 143 N CA 2.009 55.094 53.050 0.057 0.000 0.852 143 N CB -0.852 37.670 38.487 0.059 0.000 1.018 143 N HN -0.080 nan 8.380 nan 0.000 0.423 144 K N 0.646 121.038 120.400 -0.013 0.000 1.991 144 K HA -0.037 4.284 4.320 0.001 0.000 0.212 144 K C 2.404 178.992 176.600 -0.020 0.000 1.049 144 K CA 1.147 57.417 56.287 -0.029 0.000 0.932 144 K CB -1.276 31.185 32.500 -0.065 0.000 0.717 144 K HN 0.208 nan 8.250 nan 0.000 0.441 145 I N 1.107 121.651 120.570 -0.044 0.000 2.181 145 I HA -0.245 3.925 4.170 0.001 0.000 0.247 145 I C 2.335 178.478 176.117 0.043 0.000 1.081 145 I CA 1.410 62.697 61.300 -0.021 0.000 1.340 145 I CB -1.242 36.722 38.000 -0.059 0.000 1.036 145 I HN 0.247 nan 8.210 nan 0.000 0.417 146 L N -0.129 121.137 121.223 0.071 0.000 1.971 146 L HA -0.125 4.215 4.340 0.001 0.000 0.208 146 L C 2.919 179.823 176.870 0.057 0.000 1.083 146 L CA 2.549 57.441 54.840 0.088 0.000 0.753 146 L CB -1.551 40.577 42.059 0.115 0.000 0.893 146 L HN 0.424 nan 8.230 nan 0.000 0.436 147 M N -0.165 119.463 119.600 0.047 0.000 2.838 147 M HA 0.100 4.581 4.480 0.001 0.000 0.228 147 M C 1.323 177.635 176.300 0.019 0.000 1.023 147 M CA 1.566 56.885 55.300 0.032 0.000 1.072 147 M CB -2.327 30.290 32.600 0.027 0.000 1.566 147 M HN 0.407 nan 8.290 nan 0.000 0.556 148 G N -1.805 107.006 108.800 0.019 0.000 3.441 148 G HA2 0.568 4.528 3.960 0.001 0.000 0.263 148 G HA3 0.568 4.528 3.960 0.001 0.000 0.263 148 G C 0.357 175.266 174.900 0.014 0.000 1.014 148 G CA 1.104 46.210 45.100 0.009 0.000 0.833 148 G HN 1.163 nan 8.290 nan 0.000 0.514 149 T N 0.000 114.569 114.554 0.024 0.000 3.816 149 T HA 0.000 4.350 4.350 0.001 0.000 0.228 149 T CA 0.000 62.116 62.100 0.027 0.000 1.349 149 T CB 0.000 68.888 68.868 0.033 0.000 0.612 149 T HN 0.000 nan 8.240 nan 0.000 0.658