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 2hmh_1_A DATA FIRST_RESID 29 DATA SEQUENCE SEYQLVVNAV RKLQESGFYW SAVTGGEANL LLSAEPAGTF LIRDSSDQRH DATA SEQUENCE FFTLSVKTQS GTKNLRIQXE GGSFSLQSDP RSTQPVPRFD XVLKLVHHYM DATA SEQUENCE PPQXXXXXXX XXAYYIYXXX XKIPLVLSRP LSSN 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.636 174.600 0.061 0.000 1.055 29 S CA 0.000 58.221 58.200 0.035 0.000 1.107 29 S CB 0.000 63.211 63.200 0.019 0.000 0.593 30 E N -0.254 119.971 120.200 0.041 0.000 4.067 30 E HA -0.412 3.938 4.350 -0.002 0.000 0.346 30 E C 0.288 176.964 176.600 0.126 0.000 0.613 30 E CA 2.259 58.692 56.400 0.055 0.000 1.252 30 E CB -2.025 27.704 29.700 0.048 0.000 1.731 30 E HN 1.677 nan 8.360 nan 0.000 0.406 31 Y N -1.194 119.098 120.300 -0.013 0.000 2.510 31 Y HA 0.229 4.777 4.550 -0.003 0.000 0.285 31 Y C 1.955 177.860 175.900 0.009 0.000 1.089 31 Y CA 0.431 58.531 58.100 -0.000 0.000 1.007 31 Y CB -0.281 38.184 38.460 0.008 0.000 1.372 31 Y HN 0.065 nan 8.280 nan 0.000 0.563 32 Q N 1.021 120.896 119.800 0.125 0.000 2.119 32 Q HA -0.098 4.241 4.340 -0.002 0.000 0.201 32 Q C 1.726 177.693 176.000 -0.056 0.000 0.972 32 Q CA 1.971 57.790 55.803 0.028 0.000 0.847 32 Q CB 0.027 28.831 28.738 0.110 0.000 0.903 32 Q HN 0.681 nan 8.270 nan 0.000 0.433 33 L N -0.337 120.863 121.223 -0.038 0.000 2.056 33 L HA -0.185 4.154 4.340 -0.002 0.000 0.207 33 L C 2.378 179.189 176.870 -0.097 0.000 1.078 33 L CA 0.721 55.529 54.840 -0.053 0.000 0.749 33 L CB -0.276 41.755 42.059 -0.047 0.000 0.901 33 L HN 0.112 nan 8.230 nan 0.000 0.433 34 V N -0.866 118.968 119.914 -0.134 0.000 2.237 34 V HA -0.268 3.851 4.120 -0.002 0.000 0.245 34 V C 2.340 178.359 176.094 -0.126 0.000 1.046 34 V CA 1.698 63.905 62.300 -0.155 0.000 1.007 34 V CB -0.267 31.458 31.823 -0.163 0.000 0.638 34 V HN 0.187 nan 8.190 nan 0.000 0.445 35 V N 0.700 120.469 119.914 -0.243 0.000 2.490 35 V HA -0.211 3.908 4.120 -0.002 0.000 0.250 35 V C 2.213 178.262 176.094 -0.075 0.000 1.061 35 V CA 1.995 64.168 62.300 -0.211 0.000 1.064 35 V CB -0.924 30.620 31.823 -0.466 0.000 0.670 35 V HN 0.571 nan 8.190 nan 0.000 0.461 36 N N 0.472 119.135 118.700 -0.061 0.000 2.270 36 N HA -0.026 4.713 4.740 -0.002 0.000 0.181 36 N C 1.812 177.353 175.510 0.053 0.000 1.016 36 N CA 1.392 54.443 53.050 0.001 0.000 0.870 36 N CB -0.418 38.072 38.487 0.004 0.000 0.979 36 N HN 0.479 nan 8.380 nan 0.000 0.431 37 A N 0.444 123.296 122.820 0.053 0.000 1.872 37 A HA -0.030 4.289 4.320 -0.002 0.000 0.214 37 A C 2.374 180.144 177.584 0.311 0.000 1.187 37 A CA 1.107 53.244 52.037 0.167 0.000 0.614 37 A CB -0.835 18.101 19.000 -0.107 0.000 0.826 37 A HN 0.059 nan 8.150 nan 0.000 0.442 38 V N 0.190 120.245 119.914 0.235 0.000 2.282 38 V HA -0.320 3.799 4.120 -0.002 0.000 0.249 38 V C 2.658 178.810 176.094 0.096 0.000 1.057 38 V CA 2.413 64.876 62.300 0.271 0.000 1.032 38 V CB -0.866 31.144 31.823 0.311 0.000 0.645 38 V HN 0.516 nan 8.190 nan 0.000 0.447 39 R N -0.185 120.355 120.500 0.066 0.000 2.082 39 R HA -0.213 4.126 4.340 -0.002 0.000 0.234 39 R C 2.462 178.769 176.300 0.012 0.000 1.136 39 R CA 1.801 57.917 56.100 0.027 0.000 0.935 39 R CB -0.308 30.007 30.300 0.024 0.000 0.842 39 R HN 0.333 nan 8.270 nan 0.000 0.430 40 K N 0.751 121.177 120.400 0.043 0.000 2.097 40 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 40 K C 1.906 178.501 176.600 -0.010 0.000 1.049 40 K CA 0.883 57.191 56.287 0.035 0.000 0.933 40 K CB -0.505 32.042 32.500 0.079 0.000 0.717 40 K HN 0.142 nan 8.250 nan 0.000 0.442 41 L N 0.870 122.070 121.223 -0.038 0.000 2.017 41 L HA -0.287 4.052 4.340 -0.002 0.000 0.208 41 L C 2.165 178.884 176.870 -0.251 0.000 1.073 41 L CA 1.568 56.283 54.840 -0.209 0.000 0.745 41 L CB -0.186 41.638 42.059 -0.390 0.000 0.894 41 L HN 0.240 nan 8.230 nan 0.000 0.432 42 Q N -0.389 119.229 119.800 -0.303 0.000 2.135 42 Q HA -0.260 4.080 4.340 -0.002 0.000 0.204 42 Q C 1.935 177.935 176.000 -0.001 0.000 0.981 42 Q CA 2.063 57.733 55.803 -0.222 0.000 0.856 42 Q CB -0.121 28.538 28.738 -0.132 0.000 0.902 42 Q HN 0.635 nan 8.270 nan 0.000 0.425 43 E N 0.048 120.230 120.200 -0.030 0.000 2.427 43 E HA -0.087 4.262 4.350 -0.002 0.000 0.196 43 E C 1.953 178.518 176.600 -0.058 0.000 1.028 43 E CA 0.791 57.175 56.400 -0.028 0.000 0.864 43 E CB 0.130 29.816 29.700 -0.024 0.000 0.813 43 E HN 0.308 nan 8.360 nan 0.000 0.514 44 S N -0.436 115.229 115.700 -0.057 0.000 2.447 44 S HA -0.011 4.458 4.470 -0.002 0.000 0.233 44 S C 1.869 176.285 174.600 -0.307 0.000 1.006 44 S CA 0.716 58.832 58.200 -0.140 0.000 0.957 44 S CB -0.043 63.153 63.200 -0.007 0.000 0.773 44 S HN 0.382 nan 8.310 nan 0.000 0.507 45 G N 0.289 108.976 108.800 -0.188 0.000 2.225 45 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.254 45 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.254 45 G C 0.459 175.250 174.900 -0.181 0.000 0.988 45 G CA 0.381 45.334 45.100 -0.245 0.000 0.625 45 G HN 0.546 nan 8.290 nan 0.000 0.527 46 F N -0.220 119.765 119.950 0.059 0.000 2.456 46 F HA 0.353 4.879 4.527 -0.002 0.000 0.298 46 F C 1.288 177.265 175.800 0.295 0.000 1.104 46 F CA -0.072 58.017 58.000 0.148 0.000 1.435 46 F CB -0.264 38.839 39.000 0.172 0.000 1.078 46 F HN 0.299 nan 8.300 nan 0.000 0.546 47 Y N -0.420 120.013 120.300 0.221 0.000 2.313 47 Y HA 0.309 4.859 4.550 -0.001 0.000 0.332 47 Y C -1.338 174.635 175.900 0.122 0.000 1.071 47 Y CA -1.739 56.471 58.100 0.182 0.000 1.169 47 Y CB 0.299 38.768 38.460 0.015 0.000 1.192 47 Y HN -0.028 nan 8.280 nan 0.000 0.487 48 W N 5.493 126.442 121.300 -0.584 0.000 2.338 48 W HA 0.435 5.093 4.660 -0.002 0.000 0.315 48 W C -0.077 176.003 176.519 -0.730 0.000 1.005 48 W CA -0.763 56.277 57.345 -0.508 0.000 1.380 48 W CB 1.318 30.646 29.460 -0.220 0.000 1.235 48 W HN 0.529 nan 8.180 nan 0.000 0.409 49 S N 2.482 117.793 115.700 -0.647 0.000 2.585 49 S HA 0.467 4.936 4.470 -0.002 0.000 0.273 49 S C 1.097 175.652 174.600 -0.074 0.000 1.339 49 S CA 0.501 58.500 58.200 -0.335 0.000 1.028 49 S CB 0.598 63.737 63.200 -0.102 0.000 0.906 49 S HN 1.413 nan 8.310 nan 0.000 0.528 50 A N 2.082 124.905 122.820 0.005 0.000 2.745 50 A HA -0.103 4.216 4.320 -0.002 0.000 0.296 50 A C 0.011 177.625 177.584 0.049 0.000 1.500 50 A CA 0.803 52.860 52.037 0.032 0.000 0.766 50 A CB -2.265 16.750 19.000 0.026 0.000 1.030 50 A HN 1.019 nan 8.150 nan 0.000 0.489 51 V N 1.296 121.243 119.914 0.055 0.000 2.483 51 V HA 0.645 4.764 4.120 -0.002 0.000 0.297 51 V C 0.805 176.922 176.094 0.039 0.000 1.027 51 V CA 0.034 62.366 62.300 0.054 0.000 0.855 51 V CB 1.981 33.848 31.823 0.074 0.000 0.995 51 V HN 1.053 nan 8.190 nan 0.000 0.424 52 T N 1.903 116.471 114.554 0.023 0.000 2.810 52 T HA 0.418 4.767 4.350 -0.002 0.000 0.277 52 T C 1.555 176.259 174.700 0.006 0.000 0.973 52 T CA 0.237 62.350 62.100 0.021 0.000 0.949 52 T CB 1.407 70.284 68.868 0.016 0.000 1.075 52 T HN 0.731 nan 8.240 nan 0.000 0.537 53 G N -0.039 108.766 108.800 0.009 0.000 2.440 53 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.218 53 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.218 53 G C 1.585 176.475 174.900 -0.016 0.000 1.154 53 G CA 0.670 45.769 45.100 -0.003 0.000 0.767 53 G HN 1.015 nan 8.290 nan 0.000 0.552 54 G N 0.460 109.253 108.800 -0.012 0.000 2.418 54 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.217 54 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.217 54 G C 1.635 176.518 174.900 -0.028 0.000 1.158 54 G CA 1.081 46.171 45.100 -0.017 0.000 0.771 54 G HN 0.527 nan 8.290 nan 0.000 0.545 55 E N 0.428 120.611 120.200 -0.028 0.000 2.150 55 E HA 0.056 4.405 4.350 -0.002 0.000 0.193 55 E C 2.894 179.441 176.600 -0.088 0.000 0.985 55 E CA 0.593 56.967 56.400 -0.044 0.000 0.814 55 E CB -0.135 29.551 29.700 -0.023 0.000 0.752 55 E HN 0.402 nan 8.360 nan 0.000 0.466 56 A N 1.793 124.557 122.820 -0.094 0.000 1.883 56 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 56 A C 1.877 179.389 177.584 -0.121 0.000 1.186 56 A CA 1.658 53.610 52.037 -0.141 0.000 0.624 56 A CB -0.577 18.360 19.000 -0.105 0.000 0.822 56 A HN 0.143 nan 8.150 nan 0.000 0.444 57 N N 0.125 118.779 118.700 -0.076 0.000 2.037 57 N HA -0.160 4.579 4.740 -0.002 0.000 0.196 57 N C 1.564 177.033 175.510 -0.068 0.000 1.034 57 N CA 1.492 54.506 53.050 -0.061 0.000 0.861 57 N CB -0.520 37.943 38.487 -0.039 0.000 1.039 57 N HN 0.292 nan 8.380 nan 0.000 0.427 58 L N 0.964 122.148 121.223 -0.066 0.000 1.989 58 L HA -0.101 4.238 4.340 -0.002 0.000 0.211 58 L C 2.318 179.135 176.870 -0.088 0.000 1.071 58 L CA 1.226 56.028 54.840 -0.063 0.000 0.749 58 L CB -1.441 40.588 42.059 -0.050 0.000 0.890 58 L HN 0.215 nan 8.230 nan 0.000 0.431 59 L N -1.220 119.921 121.223 -0.137 0.000 2.131 59 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 59 L C 2.263 179.024 176.870 -0.182 0.000 1.092 59 L CA 0.932 55.652 54.840 -0.200 0.000 0.759 59 L CB -0.270 41.563 42.059 -0.378 0.000 0.903 59 L HN 0.238 nan 8.230 nan 0.000 0.435 60 L N -1.919 119.212 121.223 -0.152 0.000 2.554 60 L HA 0.038 4.377 4.340 -0.002 0.000 0.225 60 L C 2.558 179.385 176.870 -0.072 0.000 1.104 60 L CA 0.162 54.932 54.840 -0.116 0.000 0.866 60 L CB -0.094 41.900 42.059 -0.108 0.000 1.047 60 L HN 0.180 nan 8.230 nan 0.000 0.468 61 S N 1.414 117.075 115.700 -0.064 0.000 2.368 61 S HA -0.264 4.205 4.470 -0.002 0.000 0.226 61 S C 1.782 176.362 174.600 -0.034 0.000 1.044 61 S CA 1.845 60.020 58.200 -0.042 0.000 1.062 61 S CB -0.043 63.134 63.200 -0.038 0.000 0.931 61 S HN 0.434 nan 8.310 nan 0.000 0.440 62 A N 0.766 123.565 122.820 -0.036 0.000 2.379 62 A HA 0.364 4.684 4.320 -0.002 0.000 0.236 62 A C 0.343 177.912 177.584 -0.026 0.000 1.272 62 A CA -0.336 51.686 52.037 -0.026 0.000 0.886 62 A CB 0.072 19.058 19.000 -0.023 0.000 0.962 62 A HN 0.495 nan 8.150 nan 0.000 0.504 63 E N 1.449 121.629 120.200 -0.033 0.000 2.248 63 E HA 0.341 4.691 4.350 -0.002 0.000 0.272 63 E C -2.625 173.965 176.600 -0.017 0.000 1.008 63 E CA -2.239 54.143 56.400 -0.030 0.000 0.856 63 E CB 0.822 30.494 29.700 -0.048 0.000 1.120 63 E HN 0.188 nan 8.360 nan 0.000 0.397 64 P HA 0.055 nan 4.420 nan 0.000 0.272 64 P C -0.632 176.673 177.300 0.007 0.000 1.230 64 P CA -0.261 62.839 63.100 0.000 0.000 0.788 64 P CB 0.472 32.175 31.700 0.005 0.000 0.949 65 A N 1.171 123.996 122.820 0.010 0.000 2.540 65 A HA 0.395 4.715 4.320 -0.002 0.000 0.239 65 A C 1.484 179.086 177.584 0.030 0.000 1.061 65 A CA 0.856 52.902 52.037 0.014 0.000 0.758 65 A CB -1.470 17.536 19.000 0.010 0.000 0.991 65 A HN 0.912 nan 8.150 nan 0.000 0.502 66 G N 1.646 110.472 108.800 0.044 0.000 2.195 66 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.246 66 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.246 66 G C 0.428 175.430 174.900 0.171 0.000 0.984 66 G CA 0.421 45.571 45.100 0.084 0.000 0.633 66 G HN 1.235 nan 8.290 nan 0.000 0.525 67 T N 1.593 116.209 114.554 0.103 0.000 2.884 67 T HA 0.557 4.906 4.350 -0.002 0.000 0.298 67 T C -0.108 174.661 174.700 0.116 0.000 0.998 67 T CA 0.889 63.028 62.100 0.066 0.000 1.124 67 T CB 0.741 69.597 68.868 -0.020 0.000 0.931 67 T HN 1.071 nan 8.240 nan 0.000 0.531 68 F N 1.940 121.869 119.950 -0.034 0.000 2.643 68 F HA 0.839 5.365 4.527 -0.002 0.000 0.314 68 F C -1.790 173.984 175.800 -0.043 0.000 1.096 68 F CA -1.841 56.122 58.000 -0.062 0.000 0.953 68 F CB 1.102 40.054 39.000 -0.080 0.000 1.345 68 F HN 0.482 nan 8.300 nan 0.000 0.468 69 L N 0.231 121.502 121.223 0.081 0.000 2.568 69 L HA 0.792 5.131 4.340 -0.002 0.000 0.257 69 L C -1.698 175.290 176.870 0.198 0.000 1.024 69 L CA -1.128 53.742 54.840 0.050 0.000 0.854 69 L CB 1.950 43.802 42.059 -0.345 0.000 1.460 69 L HN 0.747 nan 8.230 nan 0.000 0.409 70 I N 1.163 121.908 120.570 0.292 0.000 2.493 70 I HA 0.765 4.934 4.170 -0.002 0.000 0.298 70 I C -0.162 176.158 176.117 0.338 0.000 0.998 70 I CA -0.547 60.920 61.300 0.278 0.000 1.137 70 I CB 1.748 39.887 38.000 0.233 0.000 1.310 70 I HN 0.879 nan 8.210 nan 0.000 0.445 71 R N 2.521 123.224 120.500 0.338 0.000 2.810 71 R HA 0.525 4.864 4.340 -0.002 0.000 0.266 71 R C -1.651 174.956 176.300 0.512 0.000 1.061 71 R CA -1.052 55.231 56.100 0.305 0.000 0.943 71 R CB 0.881 31.269 30.300 0.147 0.000 1.237 71 R HN 0.251 nan 8.270 nan 0.000 0.459 72 D N 1.147 121.808 120.400 0.435 0.000 2.389 72 D HA 0.059 4.698 4.640 -0.002 0.000 0.247 72 D C -0.358 176.073 176.300 0.220 0.000 1.128 72 D CA 0.239 54.462 54.000 0.372 0.000 0.884 72 D CB 1.592 42.536 40.800 0.240 0.000 1.194 72 D HN 0.407 nan 8.370 nan 0.000 0.441 73 S N 0.116 115.925 115.700 0.181 0.000 2.565 73 S HA 0.107 4.576 4.470 -0.002 0.000 0.274 73 S C 1.246 175.900 174.600 0.090 0.000 1.309 73 S CA -0.532 57.746 58.200 0.129 0.000 1.043 73 S CB 0.659 63.951 63.200 0.153 0.000 0.939 73 S HN 0.417 nan 8.310 nan 0.000 0.504 74 S N 2.556 118.298 115.700 0.070 0.000 2.593 74 S HA 0.090 4.559 4.470 -0.002 0.000 0.217 74 S C 0.193 174.830 174.600 0.062 0.000 0.966 74 S CA -0.153 58.080 58.200 0.054 0.000 0.914 74 S CB -0.360 62.864 63.200 0.041 0.000 0.776 74 S HN 0.801 nan 8.310 nan 0.000 0.523 75 D N 1.343 121.795 120.400 0.087 0.000 2.341 75 D HA 0.126 4.766 4.640 -0.002 0.000 0.245 75 D C 1.193 177.568 176.300 0.126 0.000 1.106 75 D CA -0.279 53.789 54.000 0.113 0.000 0.905 75 D CB 0.872 41.767 40.800 0.159 0.000 1.202 75 D HN 0.230 nan 8.370 nan 0.000 0.426 76 Q N 2.581 122.440 119.800 0.098 0.000 2.096 76 Q HA -0.178 4.161 4.340 -0.002 0.000 0.204 76 Q C 0.845 176.892 176.000 0.077 0.000 0.982 76 Q CA 1.290 57.138 55.803 0.074 0.000 0.850 76 Q CB 0.217 28.986 28.738 0.050 0.000 0.901 76 Q HN 0.467 nan 8.270 nan 0.000 0.422 77 R N -0.300 120.239 120.500 0.065 0.000 2.466 77 R HA 0.217 4.556 4.340 -0.002 0.000 0.279 77 R C -0.411 175.732 176.300 -0.262 0.000 0.976 77 R CA -0.099 55.958 56.100 -0.072 0.000 1.081 77 R CB 0.603 30.829 30.300 -0.123 0.000 1.215 77 R HN 0.243 nan 8.270 nan 0.000 0.546 78 H N -1.085 118.037 119.070 0.088 0.000 2.771 78 H HA 0.153 4.708 4.556 -0.001 0.000 0.361 78 H C 0.109 175.562 175.328 0.209 0.000 1.108 78 H CA -0.723 55.386 56.048 0.102 0.000 1.201 78 H CB 1.590 31.403 29.762 0.084 0.000 1.681 78 H HN -0.125 nan 8.280 nan 0.000 0.534 79 F N 0.845 120.726 119.950 -0.116 0.000 2.149 79 F HA 0.134 4.661 4.527 -0.001 0.000 0.294 79 F C 0.659 176.151 175.800 -0.512 0.000 1.095 79 F CA 0.768 58.466 58.000 -0.504 0.000 1.276 79 F CB 0.043 38.483 39.000 -0.933 0.000 1.023 79 F HN 0.296 nan 8.300 nan 0.000 0.480 80 F N -1.452 118.736 119.950 0.396 0.000 2.577 80 F HA 0.519 5.045 4.527 -0.002 0.000 0.318 80 F C -0.021 175.898 175.800 0.199 0.000 1.065 80 F CA -0.880 57.298 58.000 0.297 0.000 0.929 80 F CB 1.949 41.133 39.000 0.306 0.000 1.237 80 F HN -0.526 nan 8.300 nan 0.000 0.468 81 T N 2.677 117.452 114.554 0.368 0.000 2.886 81 T HA 0.438 4.787 4.350 -0.002 0.000 0.292 81 T C -1.483 173.307 174.700 0.150 0.000 1.012 81 T CA -0.525 61.683 62.100 0.179 0.000 0.982 81 T CB 1.835 70.763 68.868 0.100 0.000 1.018 81 T HN 0.438 nan 8.240 nan 0.000 0.451 82 L N 3.014 124.276 121.223 0.065 0.000 2.276 82 L HA 0.671 5.010 4.340 -0.002 0.000 0.286 82 L C -0.343 176.533 176.870 0.010 0.000 1.061 82 L CA 0.336 55.193 54.840 0.027 0.000 0.807 82 L CB 0.984 42.999 42.059 -0.073 0.000 1.177 82 L HN 0.530 nan 8.230 nan 0.000 0.429 83 S N 4.271 119.991 115.700 0.033 0.000 2.449 83 S HA 0.679 5.148 4.470 -0.002 0.000 0.310 83 S C -0.987 173.631 174.600 0.031 0.000 1.096 83 S CA -0.543 57.660 58.200 0.004 0.000 1.095 83 S CB 1.634 64.818 63.200 -0.027 0.000 1.007 83 S HN 0.593 nan 8.310 nan 0.000 0.474 84 V N 4.187 124.108 119.914 0.011 0.000 2.577 84 V HA 0.557 4.676 4.120 -0.002 0.000 0.303 84 V C -0.813 175.287 176.094 0.010 0.000 1.042 84 V CA -0.996 61.327 62.300 0.037 0.000 0.872 84 V CB 1.817 33.639 31.823 -0.002 0.000 0.998 84 V HN 0.749 nan 8.190 nan 0.000 0.423 85 K N 4.667 125.077 120.400 0.018 0.000 2.336 85 K HA 0.383 4.702 4.320 -0.002 0.000 0.290 85 K C 0.266 176.870 176.600 0.007 0.000 1.067 85 K CA 0.458 56.746 56.287 0.002 0.000 0.962 85 K CB 0.169 32.666 32.500 -0.004 0.000 1.008 85 K HN 0.978 nan 8.250 nan 0.000 0.467 86 T N 0.420 114.974 114.554 -0.000 0.000 2.923 86 T HA 0.114 4.463 4.350 -0.002 0.000 0.281 86 T C 1.227 175.929 174.700 0.003 0.000 0.995 86 T CA -0.316 61.784 62.100 0.001 0.000 0.985 86 T CB 1.119 69.985 68.868 -0.003 0.000 1.114 86 T HN 0.656 nan 8.240 nan 0.000 0.548 87 Q N 0.595 120.399 119.800 0.006 0.000 2.248 87 Q HA -0.084 4.255 4.340 -0.002 0.000 0.208 87 Q C 1.320 177.325 176.000 0.007 0.000 0.984 87 Q CA 1.852 57.660 55.803 0.008 0.000 0.875 87 Q CB -0.447 28.299 28.738 0.013 0.000 0.910 87 Q HN 0.496 nan 8.270 nan 0.000 0.433 88 S N 0.110 115.814 115.700 0.008 0.000 2.588 88 S HA 0.516 4.985 4.470 -0.002 0.000 0.245 88 S C 0.178 174.781 174.600 0.004 0.000 1.021 88 S CA -0.111 58.094 58.200 0.007 0.000 1.006 88 S CB 0.880 64.087 63.200 0.012 0.000 0.830 88 S HN 0.778 nan 8.310 nan 0.000 0.468 89 G N 1.060 109.861 108.800 0.000 0.000 2.566 89 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.599 89 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.599 89 G C -0.551 174.345 174.900 -0.007 0.000 1.292 89 G CA -1.049 44.049 45.100 -0.004 0.000 0.922 89 G HN 0.158 nan 8.290 nan 0.000 0.514 90 T N 2.707 117.254 114.554 -0.013 0.000 2.799 90 T HA 0.484 4.833 4.350 -0.002 0.000 0.296 90 T C 0.389 175.080 174.700 -0.015 0.000 0.947 90 T CA 0.086 62.176 62.100 -0.017 0.000 1.141 90 T CB 0.663 69.515 68.868 -0.027 0.000 0.891 90 T HN 0.551 nan 8.240 nan 0.000 0.533 91 K N 3.479 123.869 120.400 -0.016 0.000 2.221 91 K HA 0.468 4.787 4.320 -0.002 0.000 0.243 91 K C -0.247 176.338 176.600 -0.025 0.000 0.968 91 K CA -0.899 55.377 56.287 -0.018 0.000 0.846 91 K CB 1.491 33.979 32.500 -0.019 0.000 1.141 91 K HN 0.480 nan 8.250 nan 0.000 0.434 92 N N 1.844 120.528 118.700 -0.027 0.000 2.346 92 N HA 0.415 5.154 4.740 -0.002 0.000 0.289 92 N C -1.043 174.440 175.510 -0.045 0.000 1.027 92 N CA -0.557 52.474 53.050 -0.030 0.000 0.864 92 N CB 1.892 40.366 38.487 -0.021 0.000 1.370 92 N HN 0.242 nan 8.380 nan 0.000 0.481 93 L N 2.488 123.676 121.223 -0.059 0.000 2.377 93 L HA 0.426 4.765 4.340 -0.002 0.000 0.270 93 L C 0.477 177.302 176.870 -0.074 0.000 0.991 93 L CA -0.653 54.138 54.840 -0.081 0.000 0.851 93 L CB 1.618 43.601 42.059 -0.127 0.000 1.218 93 L HN 0.220 nan 8.230 nan 0.000 0.420 94 R N 3.152 123.583 120.500 -0.114 0.000 2.623 94 R HA 0.314 4.653 4.340 -0.002 0.000 0.271 94 R C -0.483 175.799 176.300 -0.030 0.000 1.043 94 R CA 0.047 56.043 56.100 -0.173 0.000 1.083 94 R CB 0.707 30.662 30.300 -0.574 0.000 0.974 94 R HN 0.497 nan 8.270 nan 0.000 0.436 95 I N 2.990 123.629 120.570 0.114 0.000 2.353 95 I HA 0.120 4.289 4.170 -0.002 0.000 0.293 95 I C 0.670 176.988 176.117 0.334 0.000 0.992 95 I CA -0.248 61.194 61.300 0.237 0.000 1.268 95 I CB 1.366 39.572 38.000 0.344 0.000 1.387 95 I HN 0.395 nan 8.210 nan 0.000 0.478 99 G N 1.595 110.314 108.800 -0.134 0.000 2.166 99 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.260 99 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.260 99 G C 1.010 175.826 174.900 -0.140 0.000 0.986 99 G CA 1.090 46.121 45.100 -0.115 0.000 0.683 99 G HN 1.755 nan 8.290 nan 0.000 0.527 100 G N -2.212 106.467 108.800 -0.202 0.000 2.148 100 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.254 100 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.254 100 G C 0.315 175.010 174.900 -0.342 0.000 0.981 100 G CA 0.919 45.864 45.100 -0.257 0.000 0.670 100 G HN 1.733 nan 8.290 nan 0.000 0.528 101 S N -0.656 114.862 115.700 -0.302 0.000 2.578 101 S HA 0.816 5.285 4.470 -0.002 0.000 0.301 101 S C -0.391 174.057 174.600 -0.254 0.000 1.091 101 S CA -0.586 57.467 58.200 -0.246 0.000 1.032 101 S CB 1.181 64.326 63.200 -0.093 0.000 1.064 101 S HN 0.296 nan 8.310 nan 0.000 0.508 102 F N 1.912 121.928 119.950 0.110 0.000 2.399 102 F HA 0.631 5.158 4.527 -0.000 0.000 0.334 102 F C 0.952 176.867 175.800 0.192 0.000 1.097 102 F CA -0.309 57.782 58.000 0.152 0.000 1.076 102 F CB 1.534 40.641 39.000 0.179 0.000 1.162 102 F HN 0.584 nan 8.300 nan 0.000 0.495 103 S N 1.960 117.865 115.700 0.340 0.000 2.570 103 S HA 0.698 5.167 4.470 -0.002 0.000 0.270 103 S C -1.378 173.334 174.600 0.186 0.000 1.149 103 S CA -1.151 57.214 58.200 0.274 0.000 0.837 103 S CB 1.179 64.459 63.200 0.133 0.000 1.124 103 S HN 0.528 nan 8.310 nan 0.000 0.465 104 L N 1.936 123.224 121.223 0.109 0.000 2.326 104 L HA 0.436 4.775 4.340 -0.002 0.000 0.278 104 L C 0.857 177.727 176.870 -0.000 0.000 1.092 104 L CA -0.640 54.187 54.840 -0.021 0.000 0.810 104 L CB 0.995 42.906 42.059 -0.247 0.000 1.153 104 L HN 0.815 nan 8.230 nan 0.000 0.439 105 Q N 2.003 121.804 119.800 0.003 0.000 2.283 105 Q HA -0.026 4.313 4.340 -0.002 0.000 0.301 105 Q C -0.384 175.618 176.000 0.004 0.000 1.063 105 Q CA 0.336 56.151 55.803 0.020 0.000 0.952 105 Q CB 0.696 29.439 28.738 0.007 0.000 1.166 105 Q HN 0.603 nan 8.270 nan 0.000 0.381 106 S N 3.502 119.214 115.700 0.020 0.000 2.472 106 S HA 0.142 4.611 4.470 -0.002 0.000 0.303 106 S C -0.889 173.733 174.600 0.036 0.000 1.099 106 S CA -0.912 57.301 58.200 0.022 0.000 1.077 106 S CB 1.296 64.507 63.200 0.018 0.000 1.031 106 S HN 0.758 nan 8.310 nan 0.000 0.487 107 D N 4.272 124.706 120.400 0.057 0.000 2.425 107 D HA 0.149 4.788 4.640 -0.002 0.000 0.247 107 D C -1.298 175.034 176.300 0.054 0.000 1.147 107 D CA -1.481 52.559 54.000 0.068 0.000 0.879 107 D CB 1.485 42.361 40.800 0.127 0.000 1.179 107 D HN 0.355 nan 8.370 nan 0.000 0.456 108 P HA -0.090 nan 4.420 nan 0.000 0.225 108 P C 0.854 178.174 177.300 0.033 0.000 1.148 108 P CA 0.672 63.788 63.100 0.026 0.000 0.779 108 P CB 0.235 31.942 31.700 0.011 0.000 0.780 109 R N -0.214 120.312 120.500 0.044 0.000 2.323 109 R HA 0.113 4.452 4.340 -0.002 0.000 0.198 109 R C 0.722 177.077 176.300 0.090 0.000 0.988 109 R CA 0.019 56.154 56.100 0.059 0.000 1.041 109 R CB -0.362 29.974 30.300 0.060 0.000 0.926 109 R HN 0.124 nan 8.270 nan 0.000 0.476 110 S N 0.542 116.297 115.700 0.092 0.000 2.558 110 S HA -0.060 4.409 4.470 -0.002 0.000 0.293 110 S C 1.434 176.083 174.600 0.081 0.000 1.292 110 S CA 0.379 58.639 58.200 0.099 0.000 1.063 110 S CB 1.179 64.426 63.200 0.078 0.000 0.831 110 S HN 0.422 nan 8.310 nan 0.000 0.499 111 T N 0.001 114.612 114.554 0.093 0.000 3.065 111 T HA 0.108 4.457 4.350 -0.002 0.000 0.252 111 T C 0.378 175.120 174.700 0.070 0.000 1.099 111 T CA 0.096 62.241 62.100 0.075 0.000 1.063 111 T CB 0.134 69.047 68.868 0.076 0.000 0.948 111 T HN 0.416 nan 8.240 nan 0.000 0.506 112 Q N 1.984 121.835 119.800 0.085 0.000 2.301 112 Q HA 0.528 4.868 4.340 -0.002 0.000 0.267 112 Q C -2.557 173.470 176.000 0.046 0.000 1.035 112 Q CA -2.510 53.337 55.803 0.074 0.000 0.856 112 Q CB 1.172 29.978 28.738 0.115 0.000 1.337 112 Q HN 0.226 nan 8.270 nan 0.000 0.450 113 P HA 0.082 nan 4.420 nan 0.000 0.271 113 P C -0.428 176.862 177.300 -0.018 0.000 1.233 113 P CA -0.336 62.764 63.100 -0.001 0.000 0.789 113 P CB 0.423 32.114 31.700 -0.015 0.000 0.951 114 V N 3.276 123.170 119.914 -0.034 0.000 2.479 114 V HA 0.096 4.215 4.120 -0.002 0.000 0.281 114 V C -1.568 174.454 176.094 -0.121 0.000 1.031 114 V CA -1.008 61.261 62.300 -0.052 0.000 1.038 114 V CB -0.357 31.448 31.823 -0.030 0.000 0.981 114 V HN 0.617 nan 8.190 nan 0.000 0.478 115 P HA 0.349 nan 4.420 nan 0.000 0.271 115 P C -0.526 176.424 177.300 -0.584 0.000 1.216 115 P CA -0.195 62.656 63.100 -0.415 0.000 0.776 115 P CB 0.833 32.214 31.700 -0.532 0.000 0.881 116 R N 1.729 121.733 120.500 -0.827 0.000 2.854 116 R HA 0.729 5.068 4.340 -0.002 0.000 0.271 116 R C -0.784 174.909 176.300 -1.010 0.000 0.994 116 R CA -0.647 55.051 56.100 -0.671 0.000 0.945 116 R CB 1.528 31.669 30.300 -0.265 0.000 1.194 116 R HN 0.361 nan 8.270 nan 0.000 0.476 117 F N 0.223 120.218 119.950 0.075 0.000 2.581 117 F HA 0.196 4.722 4.527 -0.001 0.000 0.311 117 F C -0.024 175.894 175.800 0.196 0.000 1.113 117 F CA -1.165 56.906 58.000 0.118 0.000 0.935 117 F CB 1.567 40.647 39.000 0.133 0.000 1.232 117 F HN 0.540 nan 8.300 nan 0.000 0.445 121 L N 1.322 122.593 121.223 0.080 0.000 2.056 121 L HA -0.003 4.336 4.340 -0.002 0.000 0.207 121 L C 2.165 179.061 176.870 0.044 0.000 1.078 121 L CA 2.531 57.475 54.840 0.173 0.000 0.749 121 L CB -0.661 41.495 42.059 0.161 0.000 0.901 121 L HN 0.335 nan 8.230 nan 0.000 0.433 122 K N -0.984 119.412 120.400 -0.007 0.000 2.057 122 K HA -0.156 4.163 4.320 -0.002 0.000 0.206 122 K C 2.063 178.387 176.600 -0.459 0.000 1.050 122 K CA 1.311 57.568 56.287 -0.050 0.000 0.935 122 K CB -0.340 32.239 32.500 0.132 0.000 0.715 122 K HN 0.275 nan 8.250 nan 0.000 0.439 123 L N 1.078 121.877 121.223 -0.706 0.000 1.971 123 L HA -0.262 4.077 4.340 -0.002 0.000 0.215 123 L C 2.163 178.740 176.870 -0.488 0.000 1.072 123 L CA 1.483 55.687 54.840 -1.061 0.000 0.758 123 L CB -0.333 41.460 42.059 -0.444 0.000 0.889 123 L HN -0.017 nan 8.230 nan 0.000 0.433 124 V N -0.066 119.636 119.914 -0.353 0.000 2.287 124 V HA -0.380 3.739 4.120 -0.002 0.000 0.248 124 V C 2.602 178.602 176.094 -0.157 0.000 1.053 124 V CA 2.240 64.337 62.300 -0.339 0.000 1.027 124 V CB -1.054 30.471 31.823 -0.496 0.000 0.646 124 V HN 0.670 nan 8.190 nan 0.000 0.447 125 H N -0.586 118.394 119.070 -0.151 0.000 2.390 125 H HA -0.282 4.273 4.556 -0.002 0.000 0.298 125 H C 2.356 177.613 175.328 -0.118 0.000 1.106 125 H CA 2.436 58.433 56.048 -0.084 0.000 1.297 125 H CB -0.071 29.669 29.762 -0.037 0.000 1.375 125 H HN 0.644 nan 8.280 nan 0.000 0.509 126 H N -0.552 118.314 119.070 -0.339 0.000 2.423 126 H HA -0.125 4.431 4.556 -0.001 0.000 0.297 126 H C 0.663 175.680 175.328 -0.519 0.000 1.075 126 H CA 1.661 57.446 56.048 -0.438 0.000 1.342 126 H CB -0.065 29.393 29.762 -0.506 0.000 1.395 126 H HN 0.321 nan 8.280 nan 0.000 0.530 127 Y N -0.598 119.620 120.300 -0.136 0.000 2.683 127 Y HA 0.261 4.810 4.550 -0.002 0.000 0.297 127 Y C 0.002 175.769 175.900 -0.221 0.000 1.147 127 Y CA -0.174 57.844 58.100 -0.137 0.000 1.274 127 Y CB 0.111 38.484 38.460 -0.146 0.000 1.143 127 Y HN 0.109 nan 8.280 nan 0.000 0.527 128 M N 3.160 122.649 119.600 -0.185 0.000 2.741 128 M HA 0.281 4.760 4.480 -0.002 0.000 0.283 128 M C -2.550 173.628 176.300 -0.204 0.000 1.176 128 M CA -1.682 53.522 55.300 -0.160 0.000 1.139 128 M CB 0.599 33.126 32.600 -0.122 0.000 1.234 128 M HN -0.067 nan 8.290 nan 0.000 0.497 129 P HA 0.389 nan 4.420 nan 0.000 0.277 129 P C -2.603 174.624 177.300 -0.121 0.000 1.240 129 P CA -0.921 62.064 63.100 -0.191 0.000 0.798 129 P CB -0.270 31.302 31.700 -0.213 0.000 0.979 130 P HA 0.158 nan 4.420 nan 0.000 0.272 130 P C -0.207 177.060 177.300 -0.055 0.000 1.240 130 P CA -0.176 62.887 63.100 -0.062 0.000 0.791 130 P CB 0.965 32.633 31.700 -0.053 0.000 0.978 142 Y N 0.182 120.247 120.300 -0.392 0.000 2.631 142 Y HA 0.818 5.367 4.550 -0.001 0.000 0.328 142 Y C -0.252 175.265 175.900 -0.638 0.000 1.118 142 Y CA -0.634 57.302 58.100 -0.274 0.000 1.206 142 Y CB 1.562 40.050 38.460 0.047 0.000 1.337 142 Y HN 0.659 nan 8.280 nan 0.000 0.515 143 Y N 0.713 121.128 120.300 0.192 0.000 2.581 143 Y HA 0.606 5.155 4.550 -0.002 0.000 0.345 143 Y C -0.376 175.529 175.900 0.009 0.000 1.036 143 Y CA -1.587 56.538 58.100 0.040 0.000 1.042 143 Y CB 1.764 40.194 38.460 -0.050 0.000 1.289 143 Y HN 0.331 nan 8.280 nan 0.000 0.471 144 I N -1.162 119.472 120.570 0.107 0.000 2.603 144 I HA 0.574 4.743 4.170 -0.002 0.000 0.300 144 I C -1.297 174.823 176.117 0.006 0.000 1.017 144 I CA -1.042 60.296 61.300 0.064 0.000 1.098 144 I CB 1.792 39.817 38.000 0.041 0.000 1.279 144 I HN 0.515 nan 8.210 nan 0.000 0.437 151 I N 3.349 123.917 120.570 -0.003 0.000 2.359 151 I HA 0.696 4.866 4.170 -0.002 0.000 0.294 151 I C -2.250 174.011 176.117 0.239 0.000 0.987 151 I CA -2.399 58.962 61.300 0.103 0.000 1.225 151 I CB 1.474 39.502 38.000 0.047 0.000 1.366 151 I HN 0.381 nan 8.210 nan 0.000 0.466 152 P HA -0.024 nan 4.420 nan 0.000 0.262 152 P C -0.756 176.484 177.300 -0.101 0.000 1.182 152 P CA -0.070 63.018 63.100 -0.020 0.000 0.761 152 P CB 0.666 32.366 31.700 -0.000 0.000 0.795 153 L N 5.829 126.937 121.223 -0.192 0.000 2.260 153 L HA 0.338 4.677 4.340 -0.002 0.000 0.289 153 L C -0.827 175.978 176.870 -0.107 0.000 1.057 153 L CA -0.154 54.624 54.840 -0.104 0.000 0.811 153 L CB 0.743 42.764 42.059 -0.065 0.000 1.184 153 L HN 0.077 nan 8.230 nan 0.000 0.429 154 V N 6.737 126.600 119.914 -0.085 0.000 2.524 154 V HA 0.383 4.502 4.120 -0.002 0.000 0.297 154 V C -0.089 175.970 176.094 -0.059 0.000 1.035 154 V CA -0.625 61.630 62.300 -0.074 0.000 0.867 154 V CB 1.582 33.364 31.823 -0.067 0.000 1.004 154 V HN 0.595 nan 8.190 nan 0.000 0.426 155 L N 3.612 124.779 121.223 -0.093 0.000 2.357 155 L HA 0.582 4.921 4.340 -0.002 0.000 0.273 155 L C 1.085 177.982 176.870 0.045 0.000 1.080 155 L CA 0.038 54.819 54.840 -0.098 0.000 0.803 155 L CB 1.715 43.476 42.059 -0.496 0.000 1.174 155 L HN 0.841 nan 8.230 nan 0.000 0.443 156 S N 0.375 116.198 115.700 0.205 0.000 3.171 156 S HA 0.199 4.668 4.470 -0.002 0.000 0.258 156 S C 0.232 174.981 174.600 0.249 0.000 1.083 156 S CA -0.558 57.745 58.200 0.171 0.000 0.801 156 S CB 0.539 63.796 63.200 0.095 0.000 0.831 156 S HN 0.682 nan 8.310 nan 0.000 0.462 157 R N 1.740 122.401 120.500 0.268 0.000 2.564 157 R HA 0.556 4.895 4.340 -0.002 0.000 0.284 157 R C -3.775 172.392 176.300 -0.222 0.000 1.031 157 R CA -1.869 54.301 56.100 0.117 0.000 0.904 157 R CB 0.678 31.008 30.300 0.050 0.000 1.199 157 R HN 0.062 nan 8.270 nan 0.000 0.443 158 P HA 0.040 nan 4.420 nan 0.000 0.271 158 P C -0.098 177.037 177.300 -0.275 0.000 1.218 158 P CA -0.633 62.037 63.100 -0.716 0.000 0.780 158 P CB 0.704 32.336 31.700 -0.113 0.000 0.901 159 L N 2.993 124.087 121.223 -0.214 0.000 2.455 159 L HA 0.154 4.493 4.340 -0.002 0.000 0.272 159 L C 0.251 177.225 176.870 0.174 0.000 1.174 159 L CA 0.677 55.487 54.840 -0.049 0.000 0.869 159 L CB -0.077 41.862 42.059 -0.201 0.000 1.130 159 L HN 0.439 nan 8.230 nan 0.000 0.474 160 S N 2.788 118.565 115.700 0.128 0.000 2.608 160 S HA 0.569 5.038 4.470 -0.002 0.000 0.291 160 S C 0.122 174.851 174.600 0.214 0.000 1.146 160 S CA -0.797 57.489 58.200 0.142 0.000 1.043 160 S CB 1.383 64.611 63.200 0.047 0.000 1.037 160 S HN 0.737 nan 8.310 nan 0.000 0.520 161 S N 1.343 117.133 115.700 0.149 0.000 2.593 161 S HA 0.578 5.047 4.470 -0.002 0.000 0.269 161 S C 0.007 174.649 174.600 0.070 0.000 1.334 161 S CA 0.042 58.317 58.200 0.124 0.000 1.015 161 S CB -0.417 62.766 63.200 -0.028 0.000 0.912 161 S HN 0.875 nan 8.310 nan 0.000 0.541 162 N N 0.000 118.739 118.700 0.065 0.000 1.763 162 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 162 N CA 0.000 53.071 53.050 0.035 0.000 0.885 162 N CB 0.000 38.498 38.487 0.019 0.000 1.341 162 N HN 0.000 nan 8.380 nan 0.000 0.667