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 2iyi_1_A DATA FIRST_RESID 14 DATA SEQUENCE SDLVSCSYRS LAAPDLTLRD LLDIVETSQA HNARAQLTGA LFYSQGVFFQ DATA SEQUENCE WLEGRPAAVA EVMTHIQRDR RHSNVEILAE EPIAKRRFAG WHMQLSCSEA DATA SEQUENCE DMRSLGLA 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.617 174.600 0.029 0.000 1.055 14 S CA 0.000 58.216 58.200 0.027 0.000 1.107 14 S CB 0.000 nan 63.200 nan 0.000 0.593 15 D N 1.543 121.961 120.400 0.031 0.000 2.613 15 D HA 0.567 5.206 4.640 -0.001 0.000 0.312 15 D C -1.343 174.977 176.300 0.035 0.000 1.202 15 D CA -0.094 53.923 54.000 0.029 0.000 0.825 15 D CB 0.270 41.084 40.800 0.024 0.000 1.113 15 D HN 0.157 nan 8.370 nan 0.000 0.502 16 L N 1.927 123.175 121.223 0.042 0.000 2.296 16 L HA 0.580 4.920 4.340 -0.001 0.000 0.286 16 L C -0.190 176.706 176.870 0.044 0.000 1.023 16 L CA -0.964 53.907 54.840 0.052 0.000 0.812 16 L CB 1.486 43.590 42.059 0.075 0.000 1.223 16 L HN 0.105 nan 8.230 nan 0.000 0.421 17 V N 2.204 122.135 119.914 0.028 0.000 3.103 17 V HA 0.854 4.974 4.120 -0.001 0.000 0.318 17 V C -0.468 175.601 176.094 -0.042 0.000 1.114 17 V CA -0.331 61.968 62.300 -0.001 0.000 1.020 17 V CB 2.523 34.339 31.823 -0.011 0.000 1.085 17 V HN 0.846 nan 8.190 nan 0.000 0.446 18 S N 1.879 117.501 115.700 -0.130 0.000 2.541 18 S HA 0.567 5.036 4.470 -0.001 0.000 0.280 18 S C -1.326 173.033 174.600 -0.401 0.000 1.112 18 S CA -0.494 57.497 58.200 -0.349 0.000 0.925 18 S CB 1.331 64.198 63.200 -0.554 0.000 1.067 18 S HN 1.078 nan 8.310 nan 0.000 0.479 19 C N 3.468 122.495 119.300 -0.456 0.000 2.431 19 C HA 0.853 5.312 4.460 -0.001 0.000 0.321 19 C C -0.373 174.456 174.990 -0.267 0.000 1.202 19 C CA -0.095 58.765 59.018 -0.264 0.000 1.398 19 C CB 0.621 28.306 27.740 -0.091 0.000 2.047 19 C HN 0.910 nan 8.230 nan 0.000 0.465 20 S N 3.955 119.576 115.700 -0.132 0.000 2.482 20 S HA 0.834 5.304 4.470 -0.001 0.000 0.303 20 S C -1.229 173.476 174.600 0.174 0.000 1.091 20 S CA -0.374 57.838 58.200 0.019 0.000 1.057 20 S CB 1.324 64.579 63.200 0.092 0.000 1.031 20 S HN 0.841 nan 8.310 nan 0.000 0.485 21 Y N 0.454 120.826 120.300 0.120 0.000 2.644 21 Y HA 0.774 5.323 4.550 -0.001 0.000 0.338 21 Y C -0.897 175.090 175.900 0.145 0.000 1.119 21 Y CA -1.341 56.821 58.100 0.103 0.000 1.060 21 Y CB 1.196 39.685 38.460 0.049 0.000 1.294 21 Y HN 0.559 nan 8.280 nan 0.000 0.472 22 R N 2.485 123.113 120.500 0.214 0.000 2.532 22 R HA 0.646 4.985 4.340 -0.001 0.000 0.297 22 R C -1.700 174.668 176.300 0.113 0.000 0.984 22 R CA -0.345 55.726 56.100 -0.048 0.000 0.884 22 R CB 2.207 32.351 30.300 -0.260 0.000 1.182 22 R HN 0.953 nan 8.270 nan 0.000 0.442 23 S N 3.123 118.911 115.700 0.147 0.000 2.648 23 S HA 0.661 5.130 4.470 -0.001 0.000 0.305 23 S C -1.363 173.293 174.600 0.093 0.000 1.094 23 S CA -0.642 57.672 58.200 0.191 0.000 0.983 23 S CB 1.130 64.650 63.200 0.532 0.000 1.101 23 S HN 0.423 nan 8.310 nan 0.000 0.514 24 L N 2.730 123.991 121.223 0.063 0.000 2.305 24 L HA 0.637 4.976 4.340 -0.001 0.000 0.284 24 L C 0.362 177.314 176.870 0.136 0.000 1.013 24 L CA -0.257 54.600 54.840 0.029 0.000 0.819 24 L CB 0.862 42.914 42.059 -0.011 0.000 1.227 24 L HN 0.800 nan 8.230 nan 0.000 0.417 25 A N 3.159 126.022 122.820 0.072 0.000 2.462 25 A HA 0.626 4.946 4.320 -0.001 0.000 0.243 25 A C 0.602 178.261 177.584 0.125 0.000 1.076 25 A CA 0.087 52.215 52.037 0.150 0.000 0.773 25 A CB 0.088 19.045 19.000 -0.072 0.000 1.010 25 A HN 0.896 nan 8.150 nan 0.000 0.493 26 A N 3.650 126.568 122.820 0.164 0.000 2.520 26 A HA 0.442 4.762 4.320 -0.001 0.000 0.235 26 A C -1.118 176.500 177.584 0.057 0.000 1.065 26 A CA -0.543 51.553 52.037 0.098 0.000 0.764 26 A CB -0.314 18.743 19.000 0.095 0.000 1.002 26 A HN 0.653 nan 8.150 nan 0.000 0.502 27 P HA -0.057 nan 4.420 nan 0.000 0.230 27 P C 0.255 177.566 177.300 0.018 0.000 1.158 27 P CA 1.268 64.380 63.100 0.021 0.000 0.769 27 P CB 0.066 31.774 31.700 0.013 0.000 0.807 28 D N -1.042 119.370 120.400 0.020 0.000 2.427 28 D HA 0.041 4.680 4.640 -0.001 0.000 0.224 28 D C 0.284 176.589 176.300 0.008 0.000 1.157 28 D CA -0.695 53.312 54.000 0.012 0.000 0.828 28 D CB -0.727 40.079 40.800 0.010 0.000 0.974 28 D HN 0.054 nan 8.370 nan 0.000 0.498 29 L N 2.218 123.448 121.223 0.011 0.000 2.499 29 L HA 0.199 4.539 4.340 -0.001 0.000 0.273 29 L C 0.397 177.245 176.870 -0.037 0.000 1.195 29 L CA 0.588 55.425 54.840 -0.005 0.000 0.882 29 L CB 0.683 42.740 42.059 -0.003 0.000 1.133 29 L HN 0.172 nan 8.230 nan 0.000 0.483 30 T N 1.537 116.065 114.554 -0.043 0.000 2.950 30 T HA 0.289 4.639 4.350 -0.001 0.000 0.288 30 T C 1.183 175.834 174.700 -0.080 0.000 1.035 30 T CA -0.835 61.234 62.100 -0.052 0.000 1.028 30 T CB 1.013 69.863 68.868 -0.031 0.000 1.109 30 T HN 0.634 nan 8.240 nan 0.000 0.514 31 L N 0.086 121.264 121.223 -0.076 0.000 2.043 31 L HA -0.130 4.210 4.340 -0.001 0.000 0.212 31 L C 3.005 179.842 176.870 -0.056 0.000 1.075 31 L CA 1.662 56.455 54.840 -0.079 0.000 0.752 31 L CB -0.323 41.706 42.059 -0.051 0.000 0.891 31 L HN 0.769 nan 8.230 nan 0.000 0.432 32 R N 0.441 120.918 120.500 -0.039 0.000 2.083 32 R HA -0.212 4.128 4.340 -0.001 0.000 0.237 32 R C 1.856 178.137 176.300 -0.031 0.000 1.137 32 R CA 2.109 58.192 56.100 -0.028 0.000 0.951 32 R CB -0.611 29.677 30.300 -0.020 0.000 0.851 32 R HN 0.394 nan 8.270 nan 0.000 0.434 33 D N 0.363 120.742 120.400 -0.035 0.000 2.106 33 D HA -0.218 4.421 4.640 -0.001 0.000 0.191 33 D C 1.925 178.203 176.300 -0.036 0.000 0.997 33 D CA 1.420 55.401 54.000 -0.031 0.000 0.834 33 D CB -0.406 40.380 40.800 -0.023 0.000 0.956 33 D HN 0.223 nan 8.370 nan 0.000 0.448 34 L N 0.238 121.430 121.223 -0.052 0.000 1.990 34 L HA -0.227 4.113 4.340 -0.001 0.000 0.213 34 L C 2.391 179.240 176.870 -0.035 0.000 1.072 34 L CA 1.110 55.920 54.840 -0.050 0.000 0.755 34 L CB -0.291 41.692 42.059 -0.127 0.000 0.889 34 L HN 0.083 nan 8.230 nan 0.000 0.432 35 L N -0.036 121.168 121.223 -0.033 0.000 2.079 35 L HA -0.283 4.057 4.340 -0.001 0.000 0.210 35 L C 2.324 179.185 176.870 -0.014 0.000 1.081 35 L CA 1.739 56.569 54.840 -0.016 0.000 0.752 35 L CB -1.068 40.984 42.059 -0.013 0.000 0.896 35 L HN 0.319 nan 8.230 nan 0.000 0.433 36 D N -0.669 119.717 120.400 -0.023 0.000 2.117 36 D HA -0.146 4.494 4.640 -0.001 0.000 0.198 36 D C 2.382 178.661 176.300 -0.034 0.000 0.982 36 D CA 1.203 55.188 54.000 -0.025 0.000 0.828 36 D CB -0.002 40.781 40.800 -0.029 0.000 0.967 36 D HN 0.340 nan 8.370 nan 0.000 0.464 37 I N 0.704 121.245 120.570 -0.049 0.000 2.286 37 I HA -0.216 3.954 4.170 -0.001 0.000 0.248 37 I C 2.384 178.471 176.117 -0.049 0.000 1.115 37 I CA 0.604 61.858 61.300 -0.077 0.000 1.392 37 I CB -0.007 37.917 38.000 -0.127 0.000 1.065 37 I HN -0.117 nan 8.210 nan 0.000 0.418 38 V N 0.038 119.940 119.914 -0.021 0.000 2.407 38 V HA -0.188 3.932 4.120 -0.001 0.000 0.245 38 V C 2.416 178.525 176.094 0.026 0.000 1.041 38 V CA 1.510 63.816 62.300 0.010 0.000 1.040 38 V CB -0.492 31.347 31.823 0.027 0.000 0.671 38 V HN 0.391 nan 8.190 nan 0.000 0.455 39 E N 0.157 120.367 120.200 0.017 0.000 2.110 39 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 39 E C 2.272 178.884 176.600 0.019 0.000 0.988 39 E CA 1.801 58.214 56.400 0.022 0.000 0.804 39 E CB -0.033 29.675 29.700 0.013 0.000 0.745 39 E HN 0.590 nan 8.360 nan 0.000 0.458 40 T N 0.316 114.872 114.554 0.003 0.000 2.708 40 T HA -0.126 4.223 4.350 -0.001 0.000 0.266 40 T C 2.070 176.789 174.700 0.032 0.000 1.037 40 T CA 1.460 63.560 62.100 -0.001 0.000 1.146 40 T CB -0.213 68.634 68.868 -0.035 0.000 0.865 40 T HN 0.091 nan 8.240 nan 0.000 0.435 41 S N 1.217 116.937 115.700 0.033 0.000 2.353 41 S HA -0.165 4.305 4.470 -0.001 0.000 0.222 41 S C 2.203 176.859 174.600 0.095 0.000 1.035 41 S CA 0.943 59.187 58.200 0.074 0.000 1.025 41 S CB -0.423 62.809 63.200 0.054 0.000 0.902 41 S HN 0.363 nan 8.310 nan 0.000 0.440 42 Q N 1.064 120.912 119.800 0.081 0.000 2.014 42 Q HA -0.152 4.188 4.340 -0.001 0.000 0.207 42 Q C 2.602 178.615 176.000 0.020 0.000 0.993 42 Q CA 1.933 57.787 55.803 0.084 0.000 0.850 42 Q CB -0.936 27.854 28.738 0.087 0.000 0.916 42 Q HN 0.553 nan 8.270 nan 0.000 0.417 43 A N 0.017 122.850 122.820 0.022 0.000 1.873 43 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 43 A C 1.974 179.548 177.584 -0.016 0.000 1.193 43 A CA 2.258 54.294 52.037 -0.002 0.000 0.629 43 A CB -0.968 18.041 19.000 0.015 0.000 0.826 43 A HN 0.585 nan 8.150 nan 0.000 0.447 44 H N -0.168 118.864 119.070 -0.062 0.000 2.307 44 H HA -0.011 4.545 4.556 -0.000 0.000 0.303 44 H C 1.944 177.223 175.328 -0.082 0.000 1.073 44 H CA 2.031 58.037 56.048 -0.069 0.000 1.338 44 H CB -0.481 29.245 29.762 -0.061 0.000 1.389 44 H HN 0.607 nan 8.280 nan 0.000 0.503 45 N N -0.055 118.555 118.700 -0.151 0.000 2.149 45 N HA -0.182 4.557 4.740 -0.001 0.000 0.188 45 N C 2.003 177.296 175.510 -0.362 0.000 1.019 45 N CA 0.650 53.592 53.050 -0.181 0.000 0.857 45 N CB -0.142 38.390 38.487 0.075 0.000 0.997 45 N HN 0.468 nan 8.380 nan 0.000 0.426 46 A N 1.969 124.441 122.820 -0.580 0.000 1.883 46 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 46 A C 2.149 179.440 177.584 -0.488 0.000 1.186 46 A CA 1.302 52.719 52.037 -1.033 0.000 0.624 46 A CB -0.435 18.163 19.000 -0.670 0.000 0.822 46 A HN 0.248 nan 8.150 nan 0.000 0.444 47 R N -0.772 119.529 120.500 -0.331 0.000 2.115 47 R HA 0.039 4.379 4.340 -0.001 0.000 0.230 47 R C 2.005 178.172 176.300 -0.222 0.000 1.111 47 R CA 1.047 57.015 56.100 -0.221 0.000 0.976 47 R CB -0.297 29.903 30.300 -0.167 0.000 0.870 47 R HN 0.480 nan 8.270 nan 0.000 0.445 48 A N 0.343 122.960 122.820 -0.339 0.000 2.275 48 A HA 0.010 4.329 4.320 -0.001 0.000 0.212 48 A C 0.447 177.962 177.584 -0.116 0.000 1.201 48 A CA -0.097 51.783 52.037 -0.261 0.000 0.843 48 A CB 0.119 18.844 19.000 -0.457 0.000 0.873 48 A HN 0.331 nan 8.150 nan 0.000 0.492 49 Q N -1.555 118.198 119.800 -0.078 0.000 2.480 49 Q HA -0.184 4.156 4.340 -0.001 0.000 0.265 49 Q C -0.840 175.222 176.000 0.104 0.000 1.072 49 Q CA 0.512 56.348 55.803 0.055 0.000 1.018 49 Q CB -1.738 27.031 28.738 0.052 0.000 1.433 49 Q HN 0.654 nan 8.270 nan 0.000 0.513 50 L N 1.447 122.718 121.223 0.080 0.000 2.313 50 L HA 0.286 4.626 4.340 -0.001 0.000 0.282 50 L C 0.976 177.997 176.870 0.253 0.000 1.092 50 L CA 0.139 55.059 54.840 0.132 0.000 0.831 50 L CB 0.803 42.916 42.059 0.090 0.000 1.159 50 L HN 0.086 nan 8.230 nan 0.000 0.442 51 T N -0.080 114.620 114.554 0.243 0.000 2.949 51 T HA 0.967 5.317 4.350 -0.001 0.000 0.287 51 T C 0.060 174.921 174.700 0.268 0.000 1.034 51 T CA -0.330 61.933 62.100 0.271 0.000 1.018 51 T CB 2.396 71.414 68.868 0.251 0.000 1.135 51 T HN 0.856 nan 8.240 nan 0.000 0.532 52 G N -0.672 108.254 108.800 0.210 0.000 2.356 52 G HA2 0.593 4.553 3.960 -0.001 0.000 0.288 52 G HA3 0.593 4.553 3.960 -0.001 0.000 0.288 52 G C -1.734 172.927 174.900 -0.398 0.000 1.302 52 G CA -0.311 44.752 45.100 -0.062 0.000 0.887 52 G HN 1.437 nan 8.290 nan 0.000 0.521 53 A N -1.047 121.436 122.820 -0.563 0.000 2.486 53 A HA 0.851 5.170 4.320 -0.001 0.000 0.300 53 A C -1.557 175.937 177.584 -0.149 0.000 1.048 53 A CA -0.531 51.236 52.037 -0.450 0.000 0.696 53 A CB 2.001 20.557 19.000 -0.739 0.000 1.278 53 A HN 2.008 nan 8.150 nan 0.000 0.405 54 L N 1.776 122.980 121.223 -0.032 0.000 2.341 54 L HA 0.806 5.146 4.340 -0.001 0.000 0.278 54 L C -1.286 175.719 176.870 0.224 0.000 1.005 54 L CA -0.610 54.282 54.840 0.086 0.000 0.818 54 L CB 1.213 43.305 42.059 0.054 0.000 1.259 54 L HN 0.649 nan 8.230 nan 0.000 0.418 55 F N 5.724 125.778 119.950 0.173 0.000 2.467 55 F HA 0.519 5.047 4.527 0.000 0.000 0.336 55 F C -1.698 174.333 175.800 0.385 0.000 1.123 55 F CA -0.592 57.542 58.000 0.223 0.000 0.964 55 F CB 1.129 40.238 39.000 0.182 0.000 1.136 55 F HN 0.565 nan 8.300 nan 0.000 0.447 56 Y N 5.005 125.082 120.300 -0.371 0.000 2.409 56 Y HA 0.635 5.185 4.550 -0.000 0.000 0.343 56 Y C -1.190 174.227 175.900 -0.806 0.000 0.973 56 Y CA -0.585 57.220 58.100 -0.491 0.000 1.064 56 Y CB 1.822 40.186 38.460 -0.160 0.000 1.207 56 Y HN 0.627 nan 8.280 nan 0.000 0.452 57 S N 4.943 119.645 115.700 -1.665 0.000 2.590 57 S HA 0.260 4.730 4.470 -0.001 0.000 0.286 57 S C -1.351 172.652 174.600 -0.995 0.000 1.147 57 S CA -0.566 56.935 58.200 -1.165 0.000 0.963 57 S CB 0.921 63.703 63.200 -0.697 0.000 1.124 57 S HN 0.858 nan 8.310 nan 0.000 0.458 58 Q N 2.022 121.381 119.800 -0.736 0.000 2.494 58 Q HA -0.201 4.139 4.340 -0.001 0.000 0.266 58 Q C 0.900 176.677 176.000 -0.372 0.000 1.053 58 Q CA 2.005 57.584 55.803 -0.374 0.000 1.029 58 Q CB -1.918 26.684 28.738 -0.226 0.000 1.423 58 Q HN 2.037 nan 8.270 nan 0.000 0.516 59 G N -2.689 105.770 108.800 -0.569 0.000 2.179 59 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.220 59 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.220 59 G C 0.034 174.685 174.900 -0.415 0.000 0.990 59 G CA -0.013 44.903 45.100 -0.306 0.000 0.646 59 G HN 0.380 nan 8.290 nan 0.000 0.517 60 V N 0.951 120.496 119.914 -0.615 0.000 2.483 60 V HA 0.742 4.862 4.120 -0.001 0.000 0.295 60 V C -0.174 175.607 176.094 -0.523 0.000 1.035 60 V CA -0.664 61.359 62.300 -0.461 0.000 0.896 60 V CB 1.567 33.195 31.823 -0.324 0.000 0.986 60 V HN 0.213 nan 8.190 nan 0.000 0.447 61 F N 3.667 123.535 119.950 -0.136 0.000 2.467 61 F HA 0.652 5.178 4.527 -0.002 0.000 0.336 61 F C -0.380 175.329 175.800 -0.152 0.000 1.123 61 F CA -0.523 57.470 58.000 -0.012 0.000 0.964 61 F CB 1.644 40.751 39.000 0.180 0.000 1.136 61 F HN 0.330 nan 8.300 nan 0.000 0.447 62 F N 2.075 122.199 119.950 0.290 0.000 2.480 62 F HA 0.515 5.042 4.527 -0.000 0.000 0.329 62 F C -0.187 175.549 175.800 -0.107 0.000 1.091 62 F CA -0.636 57.404 58.000 0.067 0.000 0.972 62 F CB 2.002 41.109 39.000 0.178 0.000 1.150 62 F HN 0.329 nan 8.300 nan 0.000 0.467 63 Q N 2.898 122.531 119.800 -0.279 0.000 2.345 63 Q HA 0.241 4.580 4.340 -0.001 0.000 0.275 63 Q C -2.044 173.931 176.000 -0.041 0.000 1.063 63 Q CA -0.822 54.849 55.803 -0.219 0.000 0.819 63 Q CB 2.589 31.127 28.738 -0.334 0.000 1.356 63 Q HN 0.803 nan 8.270 nan 0.000 0.418 64 W N 6.622 127.831 121.300 -0.153 0.000 2.532 64 W HA 0.569 5.228 4.660 -0.001 0.000 0.321 64 W C -2.380 174.092 176.519 -0.079 0.000 1.037 64 W CA -0.586 56.706 57.345 -0.088 0.000 1.220 64 W CB 0.763 30.157 29.460 -0.110 0.000 1.361 64 W HN 0.593 nan 8.180 nan 0.000 0.468 65 L N 5.923 127.019 121.223 -0.212 0.000 2.365 65 L HA 0.416 4.756 4.340 -0.001 0.000 0.273 65 L C -0.166 176.591 176.870 -0.188 0.000 1.000 65 L CA -0.631 54.169 54.840 -0.067 0.000 0.819 65 L CB 2.415 44.486 42.059 0.019 0.000 1.284 65 L HN 0.457 nan 8.230 nan 0.000 0.418 66 E N 2.029 122.264 120.200 0.059 0.000 2.288 66 E HA 0.892 5.241 4.350 -0.001 0.000 0.268 66 E C -0.480 176.187 176.600 0.111 0.000 0.885 66 E CA -0.944 55.514 56.400 0.097 0.000 0.767 66 E CB 3.016 32.911 29.700 0.325 0.000 1.220 66 E HN 0.658 nan 8.360 nan 0.000 0.427 67 G N 0.961 109.809 108.800 0.080 0.000 2.333 67 G HA2 0.154 4.113 3.960 -0.001 0.000 0.288 67 G HA3 0.154 4.113 3.960 -0.001 0.000 0.288 67 G C -1.361 173.568 174.900 0.049 0.000 1.286 67 G CA -1.213 43.931 45.100 0.073 0.000 0.865 67 G HN 0.395 nan 8.290 nan 0.000 0.506 68 R N 0.991 121.517 120.500 0.043 0.000 2.438 68 R HA 0.341 4.681 4.340 -0.001 0.000 0.287 68 R C -1.469 174.847 176.300 0.027 0.000 1.077 68 R CA -1.158 54.962 56.100 0.033 0.000 1.034 68 R CB 1.092 31.410 30.300 0.030 0.000 0.993 68 R HN 0.208 nan 8.270 nan 0.000 0.459 69 P HA -0.369 nan 4.420 nan 0.000 0.218 69 P C 0.947 178.258 177.300 0.018 0.000 1.132 69 P CA 2.297 65.405 63.100 0.014 0.000 0.968 69 P CB 0.073 31.780 31.700 0.012 0.000 0.783 70 A N -0.956 121.877 122.820 0.022 0.000 1.940 70 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 70 A C 2.324 179.933 177.584 0.041 0.000 1.176 70 A CA 2.422 54.475 52.037 0.027 0.000 0.631 70 A CB -1.558 17.457 19.000 0.026 0.000 0.814 70 A HN 0.258 nan 8.150 nan 0.000 0.446 71 A N -0.543 122.303 122.820 0.044 0.000 1.877 71 A HA 0.011 4.330 4.320 -0.001 0.000 0.216 71 A C 2.231 179.861 177.584 0.077 0.000 1.186 71 A CA 1.748 53.824 52.037 0.064 0.000 0.620 71 A CB -0.978 18.050 19.000 0.047 0.000 0.822 71 A HN 0.399 nan 8.150 nan 0.000 0.443 72 V N 0.034 119.979 119.914 0.052 0.000 2.287 72 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 72 V C 3.074 179.191 176.094 0.039 0.000 1.053 72 V CA 2.089 64.415 62.300 0.042 0.000 1.027 72 V CB -1.395 30.434 31.823 0.010 0.000 0.646 72 V HN 0.627 nan 8.190 nan 0.000 0.447 73 A N -0.201 122.636 122.820 0.029 0.000 1.865 73 A HA -0.286 4.034 4.320 -0.001 0.000 0.217 73 A C 2.167 179.770 177.584 0.032 0.000 1.191 73 A CA 2.171 54.219 52.037 0.019 0.000 0.623 73 A CB -0.593 18.415 19.000 0.013 0.000 0.826 73 A HN 0.628 nan 8.150 nan 0.000 0.444 74 E N -0.874 119.362 120.200 0.061 0.000 2.110 74 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 74 E C 1.947 178.644 176.600 0.161 0.000 0.988 74 E CA 1.103 57.565 56.400 0.103 0.000 0.804 74 E CB -0.272 29.497 29.700 0.115 0.000 0.745 74 E HN 0.382 nan 8.360 nan 0.000 0.458 75 V N 0.590 120.583 119.914 0.131 0.000 2.307 75 V HA -0.225 3.894 4.120 -0.001 0.000 0.245 75 V C 1.950 178.090 176.094 0.076 0.000 1.045 75 V CA 1.386 63.753 62.300 0.112 0.000 1.024 75 V CB -0.118 31.793 31.823 0.145 0.000 0.651 75 V HN 0.298 nan 8.190 nan 0.000 0.449 76 M N 0.160 119.782 119.600 0.036 0.000 2.267 76 M HA -0.133 4.347 4.480 -0.001 0.000 0.263 76 M C 2.089 178.349 176.300 -0.066 0.000 1.063 76 M CA 2.310 57.591 55.300 -0.032 0.000 1.090 76 M CB -1.830 30.750 32.600 -0.033 0.000 1.392 76 M HN 0.513 nan 8.290 nan 0.000 0.422 77 T N -1.320 113.200 114.554 -0.057 0.000 2.821 77 T HA -0.116 4.234 4.350 -0.001 0.000 0.267 77 T C 1.756 176.330 174.700 -0.210 0.000 1.046 77 T CA 1.081 63.092 62.100 -0.148 0.000 1.139 77 T CB -0.322 68.422 68.868 -0.206 0.000 0.871 77 T HN 0.424 nan 8.240 nan 0.000 0.454 78 H N 0.788 119.814 119.070 -0.072 0.000 2.343 78 H HA 0.176 4.731 4.556 -0.001 0.000 0.303 78 H C 2.445 177.726 175.328 -0.079 0.000 1.068 78 H CA 0.968 56.968 56.048 -0.080 0.000 1.359 78 H CB -0.224 29.472 29.762 -0.109 0.000 1.402 78 H HN 0.308 nan 8.280 nan 0.000 0.515 79 I N 1.110 121.692 120.570 0.020 0.000 2.248 79 I HA -0.317 3.853 4.170 -0.001 0.000 0.248 79 I C 2.256 178.387 176.117 0.022 0.000 1.107 79 I CA 1.411 62.689 61.300 -0.036 0.000 1.373 79 I CB -0.412 37.521 38.000 -0.112 0.000 1.055 79 I HN 0.292 nan 8.210 nan 0.000 0.418 80 Q N 0.005 119.768 119.800 -0.063 0.000 2.230 80 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 80 Q C 2.231 178.219 176.000 -0.020 0.000 0.963 80 Q CA 0.640 56.399 55.803 -0.073 0.000 0.866 80 Q CB 0.074 28.736 28.738 -0.126 0.000 0.931 80 Q HN 0.349 nan 8.270 nan 0.000 0.452 81 R N 0.984 121.469 120.500 -0.026 0.000 2.193 81 R HA 0.012 4.352 4.340 -0.001 0.000 0.213 81 R C 0.289 176.606 176.300 0.028 0.000 1.055 81 R CA 0.378 56.466 56.100 -0.020 0.000 0.995 81 R CB -0.524 29.743 30.300 -0.055 0.000 0.893 81 R HN 0.239 nan 8.270 nan 0.000 0.459 82 D N 1.073 121.508 120.400 0.058 0.000 2.450 82 D HA -0.067 4.573 4.640 -0.001 0.000 0.247 82 D C 0.924 177.286 176.300 0.102 0.000 1.162 82 D CA 0.245 54.262 54.000 0.028 0.000 0.879 82 D CB 0.746 41.477 40.800 -0.115 0.000 1.163 82 D HN -0.050 nan 8.370 nan 0.000 0.472 83 R N 3.040 123.570 120.500 0.051 0.000 2.276 83 R HA 0.018 4.358 4.340 -0.001 0.000 0.203 83 R C 1.677 178.030 176.300 0.089 0.000 1.017 83 R CA 0.491 56.632 56.100 0.068 0.000 1.010 83 R CB 0.257 30.577 30.300 0.033 0.000 0.900 83 R HN 0.351 nan 8.270 nan 0.000 0.469 84 R N -0.553 119.980 120.500 0.055 0.000 2.339 84 R HA -0.010 4.330 4.340 -0.001 0.000 0.199 84 R C 0.128 176.561 176.300 0.222 0.000 1.018 84 R CA 0.923 57.067 56.100 0.073 0.000 1.036 84 R CB -0.015 30.282 30.300 -0.006 0.000 0.899 84 R HN 0.532 nan 8.270 nan 0.000 0.473 85 H N -3.808 115.339 119.070 0.127 0.000 2.905 85 H HA 0.573 5.129 4.556 -0.001 0.000 0.280 85 H C -1.138 174.242 175.328 0.087 0.000 1.445 85 H CA -1.031 55.117 56.048 0.166 0.000 1.165 85 H CB 1.477 31.430 29.762 0.319 0.000 1.857 85 H HN -0.009 nan 8.280 nan 0.000 0.567 86 S N -0.592 115.109 115.700 0.003 0.000 2.661 86 S HA 0.292 4.762 4.470 -0.001 0.000 0.268 86 S C -1.207 173.309 174.600 -0.140 0.000 1.162 86 S CA -0.657 57.485 58.200 -0.097 0.000 0.817 86 S CB 0.783 63.979 63.200 -0.007 0.000 1.141 86 S HN 0.994 nan 8.310 nan 0.000 0.477 87 N N -0.724 117.913 118.700 -0.106 0.000 2.714 87 N HA -0.115 4.625 4.740 -0.001 0.000 0.253 87 N C -0.521 174.929 175.510 -0.101 0.000 1.024 87 N CA 0.813 53.814 53.050 -0.081 0.000 0.726 87 N CB -1.721 36.736 38.487 -0.049 0.000 0.908 87 N HN 0.789 nan 8.380 nan 0.000 0.542 88 V N 0.176 119.994 119.914 -0.159 0.000 2.364 88 V HA 0.056 4.176 4.120 -0.001 0.000 0.252 88 V C 0.681 176.740 176.094 -0.059 0.000 1.075 88 V CA -0.110 62.094 62.300 -0.161 0.000 1.033 88 V CB 0.294 31.917 31.823 -0.333 0.000 1.116 88 V HN 0.183 nan 8.190 nan 0.000 0.488 89 E N 5.172 125.383 120.200 0.017 0.000 2.194 89 E HA 0.520 4.870 4.350 -0.001 0.000 0.284 89 E C -0.336 176.325 176.600 0.101 0.000 1.035 89 E CA -0.211 56.213 56.400 0.040 0.000 0.836 89 E CB 2.027 31.750 29.700 0.038 0.000 1.070 89 E HN 0.568 nan 8.360 nan 0.000 0.401 90 I N 1.106 121.719 120.570 0.071 0.000 2.982 90 I HA 0.401 4.571 4.170 -0.001 0.000 0.312 90 I C 0.073 176.236 176.117 0.078 0.000 1.041 90 I CA -0.970 60.388 61.300 0.096 0.000 1.053 90 I CB 1.227 39.246 38.000 0.032 0.000 1.248 90 I HN 0.190 nan 8.210 nan 0.000 0.471 91 L N 3.041 124.306 121.223 0.071 0.000 2.442 91 L HA 0.501 4.841 4.340 -0.001 0.000 0.261 91 L C -0.022 176.854 176.870 0.009 0.000 1.000 91 L CA -0.935 53.931 54.840 0.043 0.000 0.882 91 L CB 1.409 43.498 42.059 0.049 0.000 1.207 91 L HN 0.890 nan 8.230 nan 0.000 0.443 92 A N 3.349 126.174 122.820 0.008 0.000 2.538 92 A HA -0.150 4.170 4.320 -0.001 0.000 0.282 92 A C 0.805 178.378 177.584 -0.018 0.000 0.945 92 A CA 0.487 52.522 52.037 -0.003 0.000 1.041 92 A CB -0.456 18.546 19.000 0.003 0.000 0.791 92 A HN 0.811 nan 8.150 nan 0.000 0.445 93 E N 1.219 121.402 120.200 -0.027 0.000 3.437 93 E HA -0.174 4.176 4.350 -0.001 0.000 0.262 93 E C 0.204 176.782 176.600 -0.037 0.000 0.837 93 E CA 0.823 57.199 56.400 -0.040 0.000 0.999 93 E CB -0.009 29.676 29.700 -0.024 0.000 0.798 93 E HN 0.658 nan 8.360 nan 0.000 0.535 94 E N 4.714 124.876 120.200 -0.063 0.000 2.194 94 E HA 0.168 4.517 4.350 -0.001 0.000 0.284 94 E C -2.444 174.141 176.600 -0.024 0.000 1.035 94 E CA -2.339 54.039 56.400 -0.036 0.000 0.836 94 E CB 0.771 30.449 29.700 -0.037 0.000 1.070 94 E HN 0.068 nan 8.360 nan 0.000 0.401 95 P HA 0.203 nan 4.420 nan 0.000 0.275 95 P C -0.813 176.517 177.300 0.050 0.000 1.227 95 P CA -0.138 62.975 63.100 0.022 0.000 0.781 95 P CB 0.470 32.184 31.700 0.024 0.000 0.906 96 I N -1.718 118.893 120.570 0.067 0.000 2.608 96 I HA 0.742 4.912 4.170 -0.001 0.000 0.295 96 I C 0.938 177.109 176.117 0.090 0.000 1.049 96 I CA -1.156 60.209 61.300 0.108 0.000 1.063 96 I CB 2.068 40.180 38.000 0.187 0.000 1.248 96 I HN 0.234 nan 8.210 nan 0.000 0.424 97 A N 5.782 128.652 122.820 0.083 0.000 1.834 97 A HA -0.063 4.257 4.320 -0.001 0.000 0.216 97 A C 1.035 178.659 177.584 0.066 0.000 1.203 97 A CA 1.691 53.765 52.037 0.062 0.000 0.621 97 A CB -0.318 18.713 19.000 0.050 0.000 0.841 97 A HN 0.850 nan 8.150 nan 0.000 0.446 98 K N -0.699 119.745 120.400 0.075 0.000 2.395 98 K HA 0.559 4.879 4.320 -0.001 0.000 0.247 98 K C -0.801 175.866 176.600 0.112 0.000 0.973 98 K CA -0.921 55.410 56.287 0.073 0.000 0.828 98 K CB 1.701 34.227 32.500 0.044 0.000 1.272 98 K HN 0.243 nan 8.250 nan 0.000 0.439 99 R N 0.370 120.941 120.500 0.119 0.000 2.873 99 R HA -0.011 4.328 4.340 -0.001 0.000 0.267 99 R C 1.126 177.497 176.300 0.119 0.000 1.009 99 R CA 0.584 56.786 56.100 0.171 0.000 1.152 99 R CB 0.352 30.745 30.300 0.155 0.000 1.047 99 R HN 0.701 nan 8.270 nan 0.000 0.470 100 R N 0.175 120.762 120.500 0.144 0.000 2.383 100 R HA 0.138 4.478 4.340 -0.001 0.000 0.205 100 R C -0.020 176.073 176.300 -0.345 0.000 0.875 100 R CA 0.187 56.199 56.100 -0.147 0.000 1.039 100 R CB 0.657 30.788 30.300 -0.282 0.000 1.267 100 R HN 0.411 nan 8.270 nan 0.000 0.635 101 F N 1.226 121.245 119.950 0.115 0.000 2.893 101 F HA 0.477 5.003 4.527 -0.000 0.000 0.340 101 F C 0.156 176.095 175.800 0.231 0.000 1.300 101 F CA -0.841 57.305 58.000 0.244 0.000 1.227 101 F CB 0.793 39.924 39.000 0.219 0.000 1.044 101 F HN -0.053 nan 8.300 nan 0.000 0.512 102 A N 0.106 123.052 122.820 0.211 0.000 2.498 102 A HA 0.482 4.802 4.320 -0.001 0.000 0.239 102 A C 1.503 179.048 177.584 -0.066 0.000 1.068 102 A CA 0.884 52.964 52.037 0.071 0.000 0.766 102 A CB -0.288 18.727 19.000 0.024 0.000 1.003 102 A HN 1.121 nan 8.150 nan 0.000 0.497 103 G N 0.873 109.557 108.800 -0.194 0.000 2.454 103 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.225 103 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.225 103 G C 0.102 174.703 174.900 -0.498 0.000 1.138 103 G CA 0.329 45.191 45.100 -0.396 0.000 0.667 103 G HN 0.890 nan 8.290 nan 0.000 0.512 104 W N 2.507 123.745 121.300 -0.103 0.000 2.437 104 W HA 0.685 5.345 4.660 -0.001 0.000 0.312 104 W C 1.310 177.773 176.519 -0.093 0.000 1.242 104 W CA -0.665 56.655 57.345 -0.041 0.000 1.340 104 W CB 0.334 29.867 29.460 0.121 0.000 1.327 104 W HN 0.163 nan 8.180 nan 0.000 0.476 105 H N 2.381 121.616 119.070 0.276 0.000 2.512 105 H HA 0.070 4.625 4.556 -0.001 0.000 0.279 105 H C 0.704 176.137 175.328 0.174 0.000 0.999 105 H CA 0.847 57.004 56.048 0.180 0.000 1.283 105 H CB 0.556 30.380 29.762 0.103 0.000 1.421 105 H HN 0.287 nan 8.280 nan 0.000 0.554 106 M N 1.240 121.026 119.600 0.310 0.000 3.303 106 M HA 0.094 4.573 4.480 -0.001 0.000 0.371 106 M C -1.122 175.268 176.300 0.151 0.000 1.569 106 M CA -0.105 55.307 55.300 0.186 0.000 0.694 106 M CB 0.634 33.327 32.600 0.156 0.000 2.534 106 M HN -0.049 nan 8.290 nan 0.000 0.447 107 Q N 2.310 122.145 119.800 0.059 0.000 2.286 107 Q HA 0.419 4.758 4.340 -0.001 0.000 0.267 107 Q C -1.344 174.585 176.000 -0.118 0.000 1.028 107 Q CA -0.150 55.560 55.803 -0.156 0.000 0.901 107 Q CB 0.835 29.210 28.738 -0.605 0.000 1.183 107 Q HN 0.745 nan 8.270 nan 0.000 0.392 108 L N 3.363 124.554 121.223 -0.053 0.000 2.295 108 L HA 0.420 4.760 4.340 -0.001 0.000 0.285 108 L C -0.917 175.975 176.870 0.036 0.000 1.035 108 L CA 0.242 55.093 54.840 0.019 0.000 0.806 108 L CB 2.094 44.186 42.059 0.055 0.000 1.214 108 L HN 0.503 nan 8.230 nan 0.000 0.426 109 S N 4.505 120.277 115.700 0.121 0.000 2.520 109 S HA 0.526 4.995 4.470 -0.001 0.000 0.324 109 S C -1.216 173.494 174.600 0.184 0.000 1.069 109 S CA -0.463 57.854 58.200 0.195 0.000 1.121 109 S CB 0.217 63.640 63.200 0.372 0.000 0.971 109 S HN 0.765 nan 8.310 nan 0.000 0.463 110 C N 5.667 125.046 119.300 0.132 0.000 2.522 110 C HA 0.638 5.097 4.460 -0.001 0.000 0.344 110 C C 0.447 175.493 174.990 0.094 0.000 1.104 110 C CA -0.731 58.356 59.018 0.115 0.000 1.317 110 C CB -0.330 27.472 27.740 0.104 0.000 1.896 110 C HN 0.928 nan 8.230 nan 0.000 0.443 111 S N 3.922 119.675 115.700 0.088 0.000 2.580 111 S HA 0.141 4.611 4.470 -0.001 0.000 0.266 111 S C 0.897 175.532 174.600 0.058 0.000 1.354 111 S CA 0.252 58.496 58.200 0.073 0.000 1.008 111 S CB 0.717 63.958 63.200 0.067 0.000 0.898 111 S HN 0.808 nan 8.310 nan 0.000 0.555 112 E N 1.435 121.663 120.200 0.047 0.000 2.153 112 E HA -0.047 4.302 4.350 -0.001 0.000 0.194 112 E C 2.244 178.864 176.600 0.034 0.000 0.988 112 E CA 1.514 57.936 56.400 0.037 0.000 0.811 112 E CB -0.634 29.084 29.700 0.031 0.000 0.746 112 E HN 0.767 nan 8.360 nan 0.000 0.466 113 A N 1.161 124.002 122.820 0.034 0.000 1.873 113 A HA -0.219 4.100 4.320 -0.001 0.000 0.215 113 A C 1.849 179.455 177.584 0.037 0.000 1.186 113 A CA 1.678 53.732 52.037 0.029 0.000 0.616 113 A CB -0.490 18.524 19.000 0.023 0.000 0.823 113 A HN 0.125 nan 8.150 nan 0.000 0.442 114 D N -0.710 119.723 120.400 0.054 0.000 2.149 114 D HA -0.171 4.468 4.640 -0.001 0.000 0.198 114 D C 1.885 178.236 176.300 0.086 0.000 0.990 114 D CA 1.433 55.496 54.000 0.107 0.000 0.839 114 D CB -0.244 40.658 40.800 0.170 0.000 0.948 114 D HN 0.478 nan 8.370 nan 0.000 0.460 115 M N 0.675 120.307 119.600 0.054 0.000 2.117 115 M HA -0.178 4.301 4.480 -0.001 0.000 0.262 115 M C 2.115 178.423 176.300 0.015 0.000 1.065 115 M CA 1.339 56.653 55.300 0.023 0.000 1.114 115 M CB 0.051 32.665 32.600 0.023 0.000 1.361 115 M HN -0.101 nan 8.290 nan 0.000 0.408 116 R N -0.672 119.840 120.500 0.021 0.000 2.081 116 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 116 R C 2.216 178.524 176.300 0.013 0.000 1.131 116 R CA 1.834 57.943 56.100 0.015 0.000 0.960 116 R CB -0.414 29.896 30.300 0.015 0.000 0.856 116 R HN 0.423 nan 8.270 nan 0.000 0.436 117 S N 1.216 116.929 115.700 0.021 0.000 2.335 117 S HA -0.073 4.397 4.470 -0.001 0.000 0.217 117 S C 1.840 176.447 174.600 0.012 0.000 1.032 117 S CA 0.549 58.761 58.200 0.020 0.000 0.985 117 S CB -0.286 62.934 63.200 0.033 0.000 0.896 117 S HN 0.067 nan 8.310 nan 0.000 0.445 118 L N 1.848 123.077 121.223 0.009 0.000 2.189 118 L HA -0.060 4.280 4.340 -0.001 0.000 0.214 118 L C 2.076 178.928 176.870 -0.029 0.000 1.097 118 L CA 1.474 56.296 54.840 -0.030 0.000 0.764 118 L CB -1.277 40.722 42.059 -0.100 0.000 0.900 118 L HN 0.442 nan 8.230 nan 0.000 0.436 119 G N -2.045 106.745 108.800 -0.016 0.000 3.284 119 G HA2 0.146 4.105 3.960 -0.001 0.000 0.236 119 G HA3 0.146 4.105 3.960 -0.001 0.000 0.236 119 G C 0.325 175.222 174.900 -0.006 0.000 1.158 119 G CA -0.308 44.784 45.100 -0.013 0.000 0.774 119 G HN 0.197 nan 8.290 nan 0.000 0.545 120 L N 1.581 122.801 121.223 -0.004 0.000 2.277 120 L HA 0.619 4.959 4.340 -0.001 0.000 0.284 120 L C 0.522 177.390 176.870 -0.002 0.000 1.028 120 L CA 0.374 55.213 54.840 -0.001 0.000 0.835 120 L CB 0.882 42.942 42.059 0.002 0.000 1.215 120 L HN 0.402 nan 8.230 nan 0.000 0.425 121 A N 0.000 122.818 122.820 -0.003 0.000 2.254 121 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 121 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 121 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 121 A HN 0.000 nan 8.150 nan 0.000 0.486