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 1hsi_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTKEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.265 177.300 -0.059 0.000 1.155 1 P CA 0.000 63.061 63.100 -0.065 0.000 0.800 1 P CB 0.000 31.646 31.700 -0.090 0.000 0.726 2 Q N 1.111 120.790 119.800 -0.201 0.000 2.269 2 Q HA 0.452 4.791 4.340 -0.002 0.000 0.263 2 Q C -1.594 174.267 176.000 -0.231 0.000 0.983 2 Q CA -0.429 55.326 55.803 -0.081 0.000 0.777 2 Q CB 1.229 29.957 28.738 -0.017 0.000 1.273 2 Q HN 0.341 nan 8.270 nan 0.000 0.440 3 F N 2.210 122.180 119.950 0.034 0.000 2.413 3 F HA 0.200 4.724 4.527 -0.004 0.000 0.359 3 F C 1.091 176.920 175.800 0.049 0.000 1.122 3 F CA -0.389 57.633 58.000 0.037 0.000 1.160 3 F CB 1.035 40.048 39.000 0.022 0.000 1.146 3 F HN 0.379 nan 8.300 nan 0.000 0.514 4 S N 3.691 119.482 115.700 0.153 0.000 2.563 4 S HA 0.153 4.621 4.470 -0.002 0.000 0.284 4 S C 0.544 175.249 174.600 0.175 0.000 1.331 4 S CA -0.592 57.733 58.200 0.208 0.000 1.047 4 S CB 0.611 63.998 63.200 0.312 0.000 0.859 4 S HN 0.701 nan 8.310 nan 0.000 0.514 5 L N 1.312 122.557 121.223 0.038 0.000 2.628 5 L HA 0.252 4.591 4.340 -0.002 0.000 0.229 5 L C 0.940 177.764 176.870 -0.077 0.000 1.137 5 L CA -0.128 54.685 54.840 -0.046 0.000 0.909 5 L CB -0.309 41.669 42.059 -0.134 0.000 1.137 5 L HN 0.791 nan 8.230 nan 0.000 0.470 6 W N 1.516 122.834 121.300 0.031 0.000 2.519 6 W HA -0.053 4.605 4.660 -0.003 0.000 0.266 6 W C 1.121 177.651 176.519 0.018 0.000 1.253 6 W CA 0.145 57.501 57.345 0.019 0.000 1.274 6 W CB 0.169 29.637 29.460 0.013 0.000 1.114 6 W HN 0.070 nan 8.180 nan 0.000 0.596 7 K N -0.303 120.234 120.400 0.228 0.000 2.340 7 K HA 0.589 4.908 4.320 -0.002 0.000 0.244 7 K C -0.362 176.296 176.600 0.097 0.000 0.973 7 K CA -1.100 55.270 56.287 0.138 0.000 0.828 7 K CB 1.164 33.737 32.500 0.123 0.000 1.226 7 K HN -0.277 nan 8.250 nan 0.000 0.437 8 R N 1.644 122.182 120.500 0.063 0.000 2.502 8 R HA 0.050 4.388 4.340 -0.002 0.000 0.292 8 R C -1.889 174.444 176.300 0.055 0.000 0.998 8 R CA -1.165 54.958 56.100 0.038 0.000 1.056 8 R CB -0.144 30.165 30.300 0.015 0.000 0.939 8 R HN 0.487 nan 8.270 nan 0.000 0.411 9 P HA 0.040 nan 4.420 nan 0.000 0.237 9 P C -0.549 176.734 177.300 -0.027 0.000 1.788 9 P CA 0.073 63.213 63.100 0.067 0.000 1.061 9 P CB 0.247 31.940 31.700 -0.012 0.000 1.967 10 V N 2.916 122.841 119.914 0.018 0.000 2.743 10 V HA 0.507 4.625 4.120 -0.002 0.000 0.301 10 V C 0.630 176.729 176.094 0.009 0.000 1.057 10 V CA -0.473 61.803 62.300 -0.039 0.000 1.006 10 V CB 2.118 33.920 31.823 -0.034 0.000 1.024 10 V HN 0.247 nan 8.190 nan 0.000 0.473 11 V N 2.393 122.262 119.914 -0.074 0.000 3.242 11 V HA 0.585 4.703 4.120 -0.002 0.000 0.298 11 V C -0.614 175.395 176.094 -0.141 0.000 1.352 11 V CA -0.421 61.864 62.300 -0.025 0.000 1.052 11 V CB 3.193 35.044 31.823 0.046 0.000 1.101 11 V HN 0.990 nan 8.190 nan 0.000 0.446 12 T N 2.652 117.135 114.554 -0.118 0.000 2.744 12 T HA 0.856 5.205 4.350 -0.002 0.000 0.291 12 T C -0.128 174.409 174.700 -0.272 0.000 0.957 12 T CA 0.150 62.107 62.100 -0.239 0.000 1.002 12 T CB 1.272 69.992 68.868 -0.247 0.000 0.919 12 T HN 1.271 nan 8.240 nan 0.000 0.468 13 A N 2.790 125.404 122.820 -0.343 0.000 2.294 13 A HA 0.725 5.044 4.320 -0.002 0.000 0.330 13 A C -1.180 176.185 177.584 -0.365 0.000 1.133 13 A CA -0.961 50.961 52.037 -0.193 0.000 0.836 13 A CB 0.655 19.612 19.000 -0.073 0.000 1.190 13 A HN 0.850 nan 8.150 nan 0.000 0.492 14 Y N 1.640 121.975 120.300 0.059 0.000 2.478 14 Y HA 0.329 4.878 4.550 -0.002 0.000 0.329 14 Y C -0.081 175.855 175.900 0.060 0.000 0.967 14 Y CA -0.682 57.444 58.100 0.043 0.000 1.255 14 Y CB 1.001 39.480 38.460 0.032 0.000 1.103 14 Y HN 0.335 nan 8.280 nan 0.000 0.497 15 I N 3.617 124.254 120.570 0.113 0.000 2.269 15 I HA 0.113 4.282 4.170 -0.002 0.000 0.293 15 I C 0.485 176.638 176.117 0.060 0.000 1.106 15 I CA -0.541 60.812 61.300 0.090 0.000 1.248 15 I CB -0.004 38.029 38.000 0.056 0.000 1.444 15 I HN 0.688 nan 8.210 nan 0.000 0.497 16 E N 4.685 124.925 120.200 0.067 0.000 2.442 16 E HA -0.198 4.150 4.350 -0.002 0.000 0.256 16 E C 1.129 177.765 176.600 0.060 0.000 1.095 16 E CA 1.025 57.449 56.400 0.040 0.000 0.747 16 E CB -1.172 28.524 29.700 -0.006 0.000 1.310 16 E HN 1.069 nan 8.360 nan 0.000 0.396 17 G N -1.217 107.651 108.800 0.113 0.000 2.363 17 G HA2 -0.391 3.568 3.960 -0.002 0.000 0.238 17 G HA3 -0.391 3.568 3.960 -0.002 0.000 0.238 17 G C 0.186 175.204 174.900 0.197 0.000 1.062 17 G CA 0.289 45.464 45.100 0.126 0.000 0.629 17 G HN 0.421 nan 8.290 nan 0.000 0.514 18 Q N 1.618 121.495 119.800 0.127 0.000 2.314 18 Q HA 0.471 4.810 4.340 -0.002 0.000 0.258 18 Q C -2.679 173.344 176.000 0.037 0.000 0.954 18 Q CA -1.472 54.383 55.803 0.086 0.000 0.890 18 Q CB 1.260 30.012 28.738 0.023 0.000 1.210 18 Q HN 0.291 nan 8.270 nan 0.000 0.410 19 P HA 0.213 nan 4.420 nan 0.000 0.294 19 P C -1.227 175.946 177.300 -0.211 0.000 1.294 19 P CA -0.436 62.481 63.100 -0.304 0.000 0.827 19 P CB 1.279 32.825 31.700 -0.257 0.000 0.992 20 V N -0.223 119.535 119.914 -0.259 0.000 3.007 20 V HA 0.587 4.705 4.120 -0.002 0.000 0.311 20 V C -0.406 175.550 176.094 -0.230 0.000 1.120 20 V CA -1.198 60.991 62.300 -0.185 0.000 0.980 20 V CB 2.260 34.004 31.823 -0.131 0.000 1.033 20 V HN 0.160 nan 8.190 nan 0.000 0.429 21 E N 1.957 122.049 120.200 -0.180 0.000 2.130 21 E HA 0.597 4.946 4.350 -0.002 0.000 0.284 21 E C -0.431 176.038 176.600 -0.218 0.000 1.018 21 E CA -0.088 56.203 56.400 -0.182 0.000 0.817 21 E CB 1.350 30.979 29.700 -0.118 0.000 1.078 21 E HN 0.977 nan 8.360 nan 0.000 0.396 22 V N 1.766 121.487 119.914 -0.322 0.000 2.864 22 V HA 0.606 4.725 4.120 -0.002 0.000 0.314 22 V C -0.833 175.063 176.094 -0.330 0.000 1.073 22 V CA -1.316 60.742 62.300 -0.404 0.000 0.956 22 V CB 1.766 33.063 31.823 -0.877 0.000 1.023 22 V HN 0.472 nan 8.190 nan 0.000 0.435 23 L N 4.192 125.278 121.223 -0.228 0.000 2.264 23 L HA 0.563 4.902 4.340 -0.002 0.000 0.289 23 L C -0.406 176.380 176.870 -0.139 0.000 1.044 23 L CA -0.304 54.444 54.840 -0.153 0.000 0.807 23 L CB 0.823 42.830 42.059 -0.086 0.000 1.192 23 L HN 0.728 nan 8.230 nan 0.000 0.425 24 L N 5.344 126.462 121.223 -0.175 0.000 2.325 24 L HA 0.324 4.663 4.340 -0.002 0.000 0.284 24 L C -0.421 176.393 176.870 -0.093 0.000 1.089 24 L CA -0.039 54.712 54.840 -0.148 0.000 0.836 24 L CB 0.438 42.303 42.059 -0.324 0.000 1.184 24 L HN 0.593 nan 8.230 nan 0.000 0.444 25 D N 1.982 122.362 120.400 -0.033 0.000 2.375 25 D HA 0.070 4.708 4.640 -0.002 0.000 0.259 25 D C 1.176 177.467 176.300 -0.015 0.000 1.235 25 D CA -0.331 53.654 54.000 -0.025 0.000 0.924 25 D CB 1.325 42.119 40.800 -0.010 0.000 1.143 25 D HN 0.561 nan 8.370 nan 0.000 0.529 26 T N -0.537 114.003 114.554 -0.025 0.000 3.077 26 T HA 0.009 4.358 4.350 -0.002 0.000 0.269 26 T C 1.539 176.229 174.700 -0.017 0.000 1.146 26 T CA 0.721 62.809 62.100 -0.019 0.000 1.091 26 T CB 0.062 68.917 68.868 -0.022 0.000 0.892 26 T HN 0.282 nan 8.240 nan 0.000 0.533 27 G N 0.179 108.969 108.800 -0.018 0.000 3.189 27 G HA2 0.567 4.526 3.960 -0.002 0.000 0.225 27 G HA3 0.567 4.526 3.960 -0.002 0.000 0.225 27 G C 0.295 175.186 174.900 -0.015 0.000 1.159 27 G CA 0.002 45.091 45.100 -0.018 0.000 0.763 27 G HN 0.812 nan 8.290 nan 0.000 0.549 28 A N -0.085 122.729 122.820 -0.010 0.000 2.350 28 A HA 0.603 4.922 4.320 -0.002 0.000 0.324 28 A C 0.445 178.026 177.584 -0.006 0.000 1.118 28 A CA -0.520 51.513 52.037 -0.007 0.000 0.783 28 A CB 1.305 20.306 19.000 0.001 0.000 1.236 28 A HN 0.003 nan 8.150 nan 0.000 0.457 29 D N 0.431 120.827 120.400 -0.007 0.000 2.162 29 D HA 0.018 4.657 4.640 -0.002 0.000 0.205 29 D C -0.155 176.139 176.300 -0.011 0.000 0.964 29 D CA 1.391 55.386 54.000 -0.008 0.000 0.847 29 D CB 0.330 41.127 40.800 -0.004 0.000 0.988 29 D HN 0.632 nan 8.370 nan 0.000 0.480 30 D N -0.595 119.801 120.400 -0.007 0.000 2.533 30 D HA 0.351 4.990 4.640 -0.002 0.000 0.247 30 D C -0.324 175.973 176.300 -0.004 0.000 1.056 30 D CA -0.457 53.536 54.000 -0.013 0.000 1.054 30 D CB 1.882 42.681 40.800 -0.001 0.000 1.400 30 D HN -0.216 nan 8.370 nan 0.000 0.533 31 S N -0.134 115.555 115.700 -0.018 0.000 2.713 31 S HA 0.763 5.232 4.470 -0.002 0.000 0.283 31 S C 0.008 174.636 174.600 0.047 0.000 1.161 31 S CA -0.761 57.450 58.200 0.019 0.000 0.999 31 S CB 1.428 64.578 63.200 -0.084 0.000 1.039 31 S HN 0.502 nan 8.310 nan 0.000 0.548 32 I N 0.702 121.326 120.570 0.090 0.000 2.715 32 I HA 0.514 4.683 4.170 -0.002 0.000 0.288 32 I C -1.932 174.237 176.117 0.086 0.000 1.371 32 I CA -0.432 60.912 61.300 0.074 0.000 1.056 32 I CB 1.128 39.156 38.000 0.047 0.000 1.339 32 I HN 0.463 nan 8.210 nan 0.000 0.425 33 V N 6.806 126.766 119.914 0.077 0.000 2.769 33 V HA 0.916 5.034 4.120 -0.002 0.000 0.312 33 V C 0.046 176.154 176.094 0.023 0.000 1.061 33 V CA -0.185 62.151 62.300 0.059 0.000 0.931 33 V CB 1.975 33.849 31.823 0.085 0.000 1.010 33 V HN 0.868 nan 8.190 nan 0.000 0.433 34 A N 3.072 125.894 122.820 0.003 0.000 2.324 34 A HA 0.878 5.197 4.320 -0.002 0.000 0.330 34 A C 0.932 178.506 177.584 -0.017 0.000 1.165 34 A CA 0.421 52.454 52.037 -0.007 0.000 0.813 34 A CB 1.294 20.288 19.000 -0.010 0.000 1.197 34 A HN 2.020 nan 8.150 nan 0.000 0.484 35 G N 0.840 109.629 108.800 -0.019 0.000 3.047 35 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.203 35 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.203 35 G C 0.494 175.378 174.900 -0.027 0.000 1.444 35 G CA -0.060 45.026 45.100 -0.023 0.000 1.020 35 G HN 1.918 nan 8.290 nan 0.000 0.563 36 I N 0.537 121.086 120.570 -0.034 0.000 2.668 36 I HA 0.529 4.698 4.170 -0.002 0.000 0.285 36 I C 0.257 176.340 176.117 -0.056 0.000 1.168 36 I CA -0.175 61.098 61.300 -0.045 0.000 1.424 36 I CB 0.920 38.885 38.000 -0.057 0.000 1.377 36 I HN 0.161 nan 8.210 nan 0.000 0.560 37 E N 5.750 125.922 120.200 -0.046 0.000 2.180 37 E HA 0.094 4.443 4.350 -0.002 0.000 0.283 37 E C -0.262 176.287 176.600 -0.086 0.000 1.061 37 E CA -0.257 56.116 56.400 -0.046 0.000 0.861 37 E CB 1.589 31.279 29.700 -0.016 0.000 1.056 37 E HN 0.808 nan 8.360 nan 0.000 0.407 38 L N 4.293 125.418 121.223 -0.163 0.000 2.388 38 L HA 0.380 4.719 4.340 -0.002 0.000 0.209 38 L C 0.724 177.416 176.870 -0.297 0.000 1.061 38 L CA 1.282 55.913 54.840 -0.349 0.000 0.834 38 L CB 0.284 41.893 42.059 -0.750 0.000 1.029 38 L HN 0.624 nan 8.230 nan 0.000 0.473 39 G N -1.492 107.269 108.800 -0.065 0.000 2.428 39 G HA2 0.106 4.065 3.960 -0.002 0.000 0.304 39 G HA3 0.106 4.065 3.960 -0.002 0.000 0.304 39 G C -0.698 174.439 174.900 0.396 0.000 1.303 39 G CA -0.124 45.101 45.100 0.208 0.000 0.825 39 G HN -0.068 nan 8.290 nan 0.000 0.484 40 N N -1.075 117.824 118.700 0.333 0.000 2.181 40 N HA 0.136 4.875 4.740 -0.002 0.000 0.207 40 N C -0.374 175.249 175.510 0.189 0.000 1.182 40 N CA -0.203 52.998 53.050 0.253 0.000 0.893 40 N CB 0.384 38.956 38.487 0.140 0.000 1.032 40 N HN 0.301 nan 8.380 nan 0.000 0.513 41 N N 1.022 119.849 118.700 0.213 0.000 2.949 41 N HA 0.137 4.876 4.740 -0.002 0.000 0.243 41 N C -1.570 173.872 175.510 -0.114 0.000 1.113 41 N CA -0.382 52.698 53.050 0.050 0.000 0.980 41 N CB 0.155 38.694 38.487 0.086 0.000 1.256 41 N HN 0.267 nan 8.380 nan 0.000 0.508 42 Y N -1.281 118.810 120.300 -0.347 0.000 2.442 42 Y HA 0.694 5.243 4.550 -0.001 0.000 0.344 42 Y C -0.191 175.545 175.900 -0.272 0.000 0.976 42 Y CA -1.362 56.406 58.100 -0.553 0.000 1.040 42 Y CB 1.111 39.058 38.460 -0.855 0.000 1.228 42 Y HN 0.087 nan 8.280 nan 0.000 0.451 43 S N 4.688 120.302 115.700 -0.144 0.000 2.584 43 S HA 0.541 5.010 4.470 -0.002 0.000 0.273 43 S C -2.550 172.127 174.600 0.130 0.000 1.311 43 S CA -1.404 56.732 58.200 -0.106 0.000 1.034 43 S CB 0.343 63.509 63.200 -0.056 0.000 0.939 43 S HN 0.604 nan 8.310 nan 0.000 0.513 44 P HA 0.361 nan 4.420 nan 0.000 0.272 44 P C -0.603 176.748 177.300 0.086 0.000 1.223 44 P CA -0.287 62.925 63.100 0.187 0.000 0.784 44 P CB 0.527 32.301 31.700 0.124 0.000 0.923 45 K N 1.320 121.767 120.400 0.080 0.000 2.367 45 K HA 0.624 4.943 4.320 -0.002 0.000 0.272 45 K C -0.548 176.094 176.600 0.070 0.000 1.046 45 K CA -0.588 55.734 56.287 0.058 0.000 0.895 45 K CB 1.424 33.960 32.500 0.060 0.000 1.512 45 K HN 0.400 nan 8.250 nan 0.000 0.433 46 I N -1.887 118.743 120.570 0.101 0.000 3.074 46 I HA 0.662 4.831 4.170 -0.002 0.000 0.310 46 I C -0.739 175.537 176.117 0.265 0.000 1.153 46 I CA -1.071 60.341 61.300 0.186 0.000 0.993 46 I CB 1.510 39.630 38.000 0.199 0.000 1.237 46 I HN 0.272 nan 8.210 nan 0.000 0.443 47 V N 1.388 121.458 119.914 0.259 0.000 2.971 47 V HA 0.756 4.874 4.120 -0.002 0.000 0.309 47 V C 0.559 176.616 176.094 -0.061 0.000 1.130 47 V CA 0.232 62.595 62.300 0.105 0.000 0.964 47 V CB 2.085 33.933 31.823 0.041 0.000 1.029 47 V HN 1.121 nan 8.190 nan 0.000 0.427 48 G N 3.155 111.731 108.800 -0.373 0.000 2.587 48 G HA2 0.491 4.450 3.960 -0.002 0.000 0.197 48 G HA3 0.491 4.450 3.960 -0.002 0.000 0.197 48 G C 0.872 175.652 174.900 -0.201 0.000 1.540 48 G CA 0.483 45.293 45.100 -0.483 0.000 0.910 48 G HN 2.335 nan 8.290 nan 0.000 0.437 49 G N -1.179 107.522 108.800 -0.165 0.000 2.733 49 G HA2 0.140 4.099 3.960 -0.002 0.000 0.686 49 G HA3 0.140 4.099 3.960 -0.002 0.000 0.686 49 G C 0.089 174.940 174.900 -0.083 0.000 1.373 49 G CA -0.188 44.856 45.100 -0.094 0.000 0.838 49 G HN 1.570 nan 8.290 nan 0.000 0.588 50 I N 1.908 122.444 120.570 -0.057 0.000 3.450 50 I HA 0.235 4.404 4.170 -0.002 0.000 0.336 50 I C 1.641 177.733 176.117 -0.040 0.000 1.252 50 I CA 2.982 64.255 61.300 -0.044 0.000 1.427 50 I CB -0.412 37.570 38.000 -0.030 0.000 1.367 50 I HN 2.591 nan 8.210 nan 0.000 0.485 51 G N 3.663 112.437 108.800 -0.044 0.000 3.141 51 G HA2 0.165 4.124 3.960 -0.002 0.000 0.205 51 G HA3 0.165 4.124 3.960 -0.002 0.000 0.205 51 G C 0.432 175.307 174.900 -0.041 0.000 1.924 51 G CA -0.237 44.844 45.100 -0.030 0.000 1.573 51 G HN 1.775 nan 8.290 nan 0.000 0.591 52 G N -1.141 107.626 108.800 -0.056 0.000 2.341 52 G HA2 0.581 4.539 3.960 -0.002 0.000 0.299 52 G HA3 0.581 4.539 3.960 -0.002 0.000 0.299 52 G C -1.069 173.791 174.900 -0.068 0.000 1.274 52 G CA -0.268 44.789 45.100 -0.072 0.000 0.853 52 G HN 0.806 nan 8.290 nan 0.000 0.493 53 F N 0.699 120.651 119.950 0.002 0.000 2.578 53 F HA 0.461 4.987 4.527 -0.001 0.000 0.376 53 F C 1.070 176.872 175.800 0.003 0.000 1.085 53 F CA 0.470 58.472 58.000 0.003 0.000 1.260 53 F CB 0.605 39.607 39.000 0.004 0.000 1.095 53 F HN 0.489 nan 8.300 nan 0.000 0.573 54 I N 0.188 120.870 120.570 0.187 0.000 3.145 54 I HA 0.519 4.688 4.170 -0.002 0.000 0.313 54 I C -1.053 175.126 176.117 0.104 0.000 1.122 54 I CA -1.325 60.043 61.300 0.114 0.000 0.987 54 I CB 1.680 39.716 38.000 0.059 0.000 1.236 54 I HN 0.400 nan 8.210 nan 0.000 0.453 55 N N 1.561 120.300 118.700 0.065 0.000 2.444 55 N HA 0.417 5.156 4.740 -0.002 0.000 0.271 55 N C -0.626 174.901 175.510 0.028 0.000 1.069 55 N CA -0.357 52.722 53.050 0.050 0.000 0.965 55 N CB 1.009 39.517 38.487 0.036 0.000 1.092 55 N HN 0.892 nan 8.380 nan 0.000 0.476 56 T N -1.639 112.933 114.554 0.030 0.000 2.893 56 T HA 0.411 4.759 4.350 -0.002 0.000 0.293 56 T C -0.505 174.177 174.700 -0.031 0.000 1.027 56 T CA -1.052 61.051 62.100 0.005 0.000 0.988 56 T CB 1.693 70.584 68.868 0.037 0.000 1.043 56 T HN 0.328 nan 8.240 nan 0.000 0.461 57 K N 2.417 122.739 120.400 -0.131 0.000 2.248 57 K HA 0.310 4.629 4.320 -0.002 0.000 0.281 57 K C -0.130 176.435 176.600 -0.058 0.000 1.054 57 K CA -0.522 55.594 56.287 -0.285 0.000 0.903 57 K CB 1.242 33.321 32.500 -0.702 0.000 1.077 57 K HN 0.659 nan 8.250 nan 0.000 0.474 58 E N 3.669 123.845 120.200 -0.040 0.000 2.134 58 E HA 0.170 4.519 4.350 -0.002 0.000 0.278 58 E C -1.278 175.267 176.600 -0.092 0.000 0.959 58 E CA -0.613 55.796 56.400 0.015 0.000 0.783 58 E CB 0.706 30.425 29.700 0.033 0.000 1.095 58 E HN 0.362 nan 8.360 nan 0.000 0.399 59 Y N 2.537 122.872 120.300 0.058 0.000 2.446 59 Y HA 0.374 4.923 4.550 -0.002 0.000 0.338 59 Y C 0.176 176.092 175.900 0.027 0.000 1.055 59 Y CA -0.770 57.364 58.100 0.057 0.000 1.101 59 Y CB 1.668 40.156 38.460 0.045 0.000 1.221 59 Y HN 0.383 nan 8.280 nan 0.000 0.460 60 K N 0.957 121.457 120.400 0.166 0.000 2.203 60 K HA 0.371 4.690 4.320 -0.002 0.000 0.251 60 K C 0.112 176.766 176.600 0.090 0.000 0.944 60 K CA -0.370 55.971 56.287 0.090 0.000 0.829 60 K CB 0.876 33.406 32.500 0.050 0.000 1.125 60 K HN 0.646 nan 8.250 nan 0.000 0.430 61 N N 0.344 119.075 118.700 0.051 0.000 2.936 61 N HA -0.196 4.543 4.740 -0.002 0.000 0.236 61 N C -0.950 174.581 175.510 0.034 0.000 0.930 61 N CA 1.001 54.073 53.050 0.037 0.000 0.966 61 N CB -1.057 37.454 38.487 0.040 0.000 1.090 61 N HN 0.271 nan 8.380 nan 0.000 0.592 62 V N 1.041 120.979 119.914 0.040 0.000 2.975 62 V HA -0.128 3.990 4.120 -0.002 0.000 0.300 62 V C 1.075 177.173 176.094 0.006 0.000 1.186 62 V CA 0.890 63.200 62.300 0.016 0.000 1.311 62 V CB 0.650 32.470 31.823 -0.005 0.000 0.917 62 V HN 0.254 nan 8.190 nan 0.000 0.512 63 E N 4.157 124.365 120.200 0.012 0.000 2.115 63 E HA 0.376 4.725 4.350 -0.002 0.000 0.282 63 E C -1.167 175.461 176.600 0.048 0.000 0.987 63 E CA -0.690 55.726 56.400 0.026 0.000 0.797 63 E CB 0.716 30.434 29.700 0.031 0.000 1.086 63 E HN 0.505 nan 8.360 nan 0.000 0.397 64 I N 3.888 124.490 120.570 0.053 0.000 2.378 64 I HA 0.303 4.472 4.170 -0.002 0.000 0.291 64 I C 0.006 176.202 176.117 0.132 0.000 0.992 64 I CA -0.543 60.823 61.300 0.110 0.000 1.154 64 I CB 1.376 39.417 38.000 0.070 0.000 1.315 64 I HN 0.649 nan 8.210 nan 0.000 0.448 65 E N 5.734 126.049 120.200 0.192 0.000 2.145 65 E HA 0.598 4.947 4.350 -0.002 0.000 0.270 65 E C -1.766 174.986 176.600 0.254 0.000 0.906 65 E CA -0.434 56.082 56.400 0.194 0.000 0.761 65 E CB 2.177 31.979 29.700 0.169 0.000 1.116 65 E HN 0.397 nan 8.360 nan 0.000 0.408 66 V N 5.700 125.737 119.914 0.205 0.000 2.569 66 V HA 0.175 4.294 4.120 -0.002 0.000 0.301 66 V C -0.006 176.192 176.094 0.174 0.000 1.044 66 V CA -0.858 61.563 62.300 0.201 0.000 0.874 66 V CB 1.732 33.681 31.823 0.211 0.000 1.002 66 V HN 0.748 nan 8.190 nan 0.000 0.424 67 L N 4.556 125.885 121.223 0.177 0.000 3.762 67 L HA -0.210 4.129 4.340 -0.002 0.000 0.460 67 L C 1.129 178.065 176.870 0.109 0.000 1.255 67 L CA 1.353 56.281 54.840 0.146 0.000 0.783 67 L CB -2.336 39.825 42.059 0.170 0.000 1.600 67 L HN 1.189 nan 8.230 nan 0.000 0.862 68 N N -0.900 117.860 118.700 0.100 0.000 2.708 68 N HA -0.238 4.501 4.740 -0.002 0.000 0.251 68 N C 0.418 175.965 175.510 0.061 0.000 1.123 68 N CA 1.792 54.880 53.050 0.063 0.000 0.739 68 N CB -0.246 38.266 38.487 0.041 0.000 1.113 68 N HN 0.630 nan 8.380 nan 0.000 0.561 69 K N 1.053 121.502 120.400 0.081 0.000 2.367 69 K HA 0.201 4.520 4.320 -0.002 0.000 0.263 69 K C -0.622 176.025 176.600 0.077 0.000 1.000 69 K CA -0.781 55.548 56.287 0.070 0.000 0.891 69 K CB 0.687 33.233 32.500 0.076 0.000 1.117 69 K HN 0.048 nan 8.250 nan 0.000 0.443 70 K N 3.648 124.082 120.400 0.057 0.000 2.118 70 K HA 0.426 4.745 4.320 -0.002 0.000 0.267 70 K C -1.411 175.214 176.600 0.042 0.000 0.991 70 K CA -0.454 55.867 56.287 0.056 0.000 0.916 70 K CB 1.492 34.016 32.500 0.039 0.000 1.041 70 K HN 0.390 nan 8.250 nan 0.000 0.455 71 V N 3.588 123.524 119.914 0.037 0.000 3.077 71 V HA 0.368 4.486 4.120 -0.002 0.000 0.299 71 V C -1.215 174.884 176.094 0.009 0.000 1.276 71 V CA -0.889 61.422 62.300 0.019 0.000 0.993 71 V CB 2.457 34.288 31.823 0.013 0.000 1.076 71 V HN 0.863 nan 8.190 nan 0.000 0.434 72 R N 2.290 122.791 120.500 0.001 0.000 2.460 72 R HA 0.911 5.250 4.340 -0.002 0.000 0.303 72 R C -0.619 175.670 176.300 -0.018 0.000 0.968 72 R CA -0.236 55.863 56.100 -0.003 0.000 0.889 72 R CB 1.950 32.254 30.300 0.006 0.000 1.123 72 R HN 0.938 nan 8.270 nan 0.000 0.455 73 A N 1.402 124.206 122.820 -0.028 0.000 2.590 73 A HA 0.358 4.677 4.320 -0.002 0.000 0.296 73 A C -0.711 176.850 177.584 -0.040 0.000 1.050 73 A CA -0.812 51.195 52.037 -0.049 0.000 0.697 73 A CB 1.391 20.331 19.000 -0.100 0.000 1.277 73 A HN 0.550 nan 8.150 nan 0.000 0.411 74 T N 1.107 115.643 114.554 -0.030 0.000 2.855 74 T HA 0.515 4.863 4.350 -0.002 0.000 0.314 74 T C 0.138 174.818 174.700 -0.032 0.000 1.077 74 T CA 0.908 63.006 62.100 -0.002 0.000 1.095 74 T CB 0.247 69.117 68.868 0.002 0.000 0.987 74 T HN 0.935 nan 8.240 nan 0.000 0.546 75 I N 0.656 121.240 120.570 0.024 0.000 3.149 75 I HA 0.578 4.747 4.170 -0.002 0.000 0.310 75 I C -1.714 174.465 176.117 0.104 0.000 1.343 75 I CA -1.017 60.290 61.300 0.011 0.000 0.955 75 I CB 2.072 40.057 38.000 -0.025 0.000 1.309 75 I HN 0.588 nan 8.210 nan 0.000 0.478 76 M N 2.414 122.069 119.600 0.093 0.000 2.644 76 M HA 0.544 5.023 4.480 -0.002 0.000 0.304 76 M C -1.492 174.875 176.300 0.112 0.000 1.215 76 M CA -0.379 54.993 55.300 0.120 0.000 0.871 76 M CB 2.529 35.173 32.600 0.073 0.000 1.740 76 M HN 0.564 nan 8.290 nan 0.000 0.464 77 T N 1.553 116.176 114.554 0.115 0.000 2.881 77 T HA 0.840 5.189 4.350 -0.002 0.000 0.290 77 T C -0.580 174.137 174.700 0.029 0.000 1.000 77 T CA -0.473 61.670 62.100 0.072 0.000 0.978 77 T CB 1.768 70.697 68.868 0.100 0.000 0.997 77 T HN 0.921 nan 8.240 nan 0.000 0.443 78 G N 1.523 110.332 108.800 0.016 0.000 2.341 78 G HA2 0.408 4.366 3.960 -0.002 0.000 0.299 78 G HA3 0.408 4.366 3.960 -0.002 0.000 0.299 78 G C -1.979 172.923 174.900 0.004 0.000 1.274 78 G CA -0.728 44.375 45.100 0.004 0.000 0.853 78 G HN 0.493 nan 8.290 nan 0.000 0.493 79 D N 1.397 121.799 120.400 0.003 0.000 2.336 79 D HA 0.531 5.169 4.640 -0.002 0.000 0.249 79 D C 0.417 176.718 176.300 0.002 0.000 1.213 79 D CA 0.352 54.353 54.000 0.001 0.000 0.870 79 D CB 0.674 41.475 40.800 0.001 0.000 1.076 79 D HN 0.529 nan 8.370 nan 0.000 0.483 80 T N 1.320 115.873 114.554 -0.001 0.000 2.912 80 T HA 0.488 4.837 4.350 -0.002 0.000 0.288 80 T C -1.671 173.023 174.700 -0.009 0.000 1.030 80 T CA -1.552 60.546 62.100 -0.004 0.000 1.020 80 T CB 1.737 70.605 68.868 -0.002 0.000 1.056 80 T HN -0.006 nan 8.240 nan 0.000 0.480 81 P HA 0.189 nan 4.420 nan 0.000 0.217 81 P C -0.033 177.255 177.300 -0.020 0.000 1.151 81 P CA 0.661 63.752 63.100 -0.015 0.000 0.828 81 P CB 0.048 31.739 31.700 -0.015 0.000 0.788 82 I N -0.510 120.048 120.570 -0.020 0.000 2.377 82 I HA 0.221 4.390 4.170 -0.002 0.000 0.293 82 I C -0.187 175.918 176.117 -0.021 0.000 0.987 82 I CA -0.841 60.443 61.300 -0.026 0.000 1.185 82 I CB 1.488 39.472 38.000 -0.026 0.000 1.341 82 I HN -0.221 nan 8.210 nan 0.000 0.455 83 N N 5.921 124.600 118.700 -0.036 0.000 2.408 83 N HA 0.431 5.170 4.740 -0.002 0.000 0.257 83 N C -0.971 174.527 175.510 -0.019 0.000 1.064 83 N CA -0.494 52.542 53.050 -0.023 0.000 0.952 83 N CB 1.204 39.655 38.487 -0.061 0.000 1.093 83 N HN 0.377 nan 8.380 nan 0.000 0.490 84 I N 2.848 123.449 120.570 0.051 0.000 2.377 84 I HA 0.256 4.425 4.170 -0.002 0.000 0.293 84 I C -0.699 175.580 176.117 0.269 0.000 0.987 84 I CA -0.394 60.954 61.300 0.081 0.000 1.185 84 I CB 0.748 38.779 38.000 0.051 0.000 1.341 84 I HN 0.378 nan 8.210 nan 0.000 0.455 85 F N 4.980 124.896 119.950 -0.056 0.000 2.334 85 F HA 0.552 5.079 4.527 0.000 0.000 0.367 85 F C 0.922 176.690 175.800 -0.053 0.000 1.115 85 F CA -0.995 56.972 58.000 -0.054 0.000 1.116 85 F CB 0.663 39.621 39.000 -0.071 0.000 1.230 85 F HN 0.502 nan 8.300 nan 0.000 0.484 86 G N 3.577 112.425 108.800 0.081 0.000 2.508 86 G HA2 0.190 4.149 3.960 -0.002 0.000 0.278 86 G HA3 0.190 4.149 3.960 -0.002 0.000 0.278 86 G C 1.042 175.940 174.900 -0.004 0.000 1.389 86 G CA -0.548 44.567 45.100 0.024 0.000 1.050 86 G HN 0.589 nan 8.290 nan 0.000 0.522 87 R N 0.232 120.724 120.500 -0.013 0.000 2.189 87 R HA -0.096 4.242 4.340 -0.002 0.000 0.223 87 R C 2.404 178.684 176.300 -0.033 0.000 1.092 87 R CA 1.125 57.214 56.100 -0.019 0.000 0.989 87 R CB -0.159 30.133 30.300 -0.014 0.000 0.876 87 R HN 0.685 nan 8.270 nan 0.000 0.457 88 N N 1.338 120.011 118.700 -0.045 0.000 2.149 88 N HA -0.199 4.540 4.740 -0.002 0.000 0.188 88 N C 1.551 177.006 175.510 -0.092 0.000 1.019 88 N CA 1.580 54.595 53.050 -0.059 0.000 0.857 88 N CB -0.196 38.256 38.487 -0.059 0.000 0.997 88 N HN 0.275 nan 8.380 nan 0.000 0.426 89 I N 0.453 120.938 120.570 -0.142 0.000 2.731 89 I HA -0.001 4.168 4.170 -0.002 0.000 0.260 89 I C 2.214 178.273 176.117 -0.097 0.000 1.138 89 I CA 0.076 61.253 61.300 -0.205 0.000 1.461 89 I CB -0.004 37.684 38.000 -0.521 0.000 1.128 89 I HN -0.029 nan 8.210 nan 0.000 0.438 90 L N 0.505 121.702 121.223 -0.043 0.000 2.081 90 L HA -0.241 4.097 4.340 -0.002 0.000 0.212 90 L C 2.670 179.536 176.870 -0.007 0.000 1.080 90 L CA 2.052 56.889 54.840 -0.005 0.000 0.754 90 L CB -1.397 40.660 42.059 -0.003 0.000 0.893 90 L HN 0.425 nan 8.230 nan 0.000 0.433 91 T N -2.985 111.558 114.554 -0.018 0.000 2.942 91 T HA 0.061 4.410 4.350 -0.002 0.000 0.265 91 T C 1.962 176.655 174.700 -0.010 0.000 1.062 91 T CA 0.684 62.777 62.100 -0.011 0.000 1.139 91 T CB -0.174 68.686 68.868 -0.014 0.000 0.883 91 T HN 0.305 nan 8.240 nan 0.000 0.468 92 A N 1.530 124.335 122.820 -0.024 0.000 1.929 92 A HA 0.219 4.537 4.320 -0.002 0.000 0.216 92 A C 2.193 179.775 177.584 -0.003 0.000 1.176 92 A CA 0.753 52.778 52.037 -0.021 0.000 0.628 92 A CB -0.729 18.245 19.000 -0.044 0.000 0.816 92 A HN 0.392 nan 8.150 nan 0.000 0.444 93 L N -0.862 120.363 121.223 0.003 0.000 2.362 93 L HA 0.069 4.408 4.340 -0.002 0.000 0.219 93 L C 1.823 178.717 176.870 0.039 0.000 1.134 93 L CA 1.506 56.366 54.840 0.034 0.000 0.807 93 L CB -1.407 40.685 42.059 0.056 0.000 0.927 93 L HN 0.740 nan 8.230 nan 0.000 0.447 94 G N -1.028 107.788 108.800 0.026 0.000 2.137 94 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.237 94 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.237 94 G C 0.484 175.407 174.900 0.037 0.000 1.002 94 G CA 0.336 45.453 45.100 0.030 0.000 0.702 94 G HN 0.301 nan 8.290 nan 0.000 0.515 95 M N 0.903 120.524 119.600 0.035 0.000 2.255 95 M HA 0.525 5.004 4.480 -0.002 0.000 0.336 95 M C 0.729 177.046 176.300 0.029 0.000 1.135 95 M CA 0.377 55.701 55.300 0.039 0.000 1.145 95 M CB 1.420 34.035 32.600 0.025 0.000 1.473 95 M HN 0.652 nan 8.290 nan 0.000 0.462 96 S N 1.936 117.658 115.700 0.037 0.000 2.541 96 S HA 0.587 5.056 4.470 -0.002 0.000 0.271 96 S C -1.197 173.421 174.600 0.030 0.000 1.133 96 S CA -1.119 57.097 58.200 0.027 0.000 0.876 96 S CB 1.358 64.575 63.200 0.027 0.000 1.105 96 S HN 0.467 nan 8.310 nan 0.000 0.470 97 L N 2.917 124.150 121.223 0.018 0.000 2.331 97 L HA 0.473 4.811 4.340 -0.002 0.000 0.278 97 L C -0.008 176.873 176.870 0.017 0.000 1.106 97 L CA 0.159 55.008 54.840 0.015 0.000 0.824 97 L CB 0.266 42.326 42.059 0.002 0.000 1.142 97 L HN 0.799 nan 8.230 nan 0.000 0.443 98 N N 4.518 123.232 118.700 0.022 0.000 2.342 98 N HA 0.414 5.152 4.740 -0.002 0.000 0.293 98 N C -0.155 175.364 175.510 0.014 0.000 1.026 98 N CA -0.644 52.420 53.050 0.022 0.000 0.857 98 N CB 2.048 40.555 38.487 0.033 0.000 1.256 98 N HN 0.537 nan 8.380 nan 0.000 0.484 99 L N 0.000 121.230 121.223 0.012 0.000 2.949 99 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 99 L CA 0.000 54.844 54.840 0.008 0.000 0.813 99 L CB 0.000 42.066 42.059 0.011 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502