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 3id9_1_A DATA FIRST_RESID 21 DATA SEQUENCE QVRVTGILIE DEKVLLVKQK VANRDWSLPG GRVENGETLE EAXIREXREE DATA SEQUENCE TGLEVKIKKL LYVCDKPDAS PSLLHITFLL ERIXXXXXXX XXXXXXNPIH DATA SEQUENCE DVQXVPINEL SYYGFSETFI NLISGGLANA GSYQGL 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 175.992 176.000 -0.013 0.000 1.003 21 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 21 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 22 V N 2.998 122.898 119.914 -0.023 0.000 2.588 22 V HA 0.683 4.803 4.120 0.000 0.000 0.304 22 V C -0.656 175.390 176.094 -0.080 0.000 1.042 22 V CA -0.686 61.588 62.300 -0.042 0.000 0.877 22 V CB 1.953 33.762 31.823 -0.022 0.000 0.996 22 V HN 0.699 nan 8.190 nan 0.000 0.425 23 R N 2.199 122.596 120.500 -0.171 0.000 2.621 23 R HA 0.816 5.156 4.340 0.000 0.000 0.292 23 R C -1.076 175.006 176.300 -0.363 0.000 0.969 23 R CA -0.694 55.241 56.100 -0.275 0.000 0.887 23 R CB 2.510 32.579 30.300 -0.385 0.000 1.180 23 R HN 0.690 nan 8.270 nan 0.000 0.450 24 V N -0.977 118.828 119.914 -0.182 0.000 2.628 24 V HA 0.813 4.933 4.120 0.000 0.000 0.306 24 V C -0.220 175.878 176.094 0.007 0.000 1.045 24 V CA -0.636 61.633 62.300 -0.052 0.000 0.905 24 V CB 1.792 33.706 31.823 0.152 0.000 0.997 24 V HN 0.916 nan 8.190 nan 0.000 0.436 25 T N 0.543 115.158 114.554 0.100 0.000 2.893 25 T HA 0.823 5.173 4.350 0.000 0.000 0.293 25 T C -0.012 174.801 174.700 0.188 0.000 1.027 25 T CA -0.086 62.112 62.100 0.163 0.000 0.988 25 T CB 1.476 70.496 68.868 0.254 0.000 1.043 25 T HN 1.443 nan 8.240 nan 0.000 0.461 26 G N 1.267 110.165 108.800 0.164 0.000 2.388 26 G HA2 0.683 4.643 3.960 0.000 0.000 0.330 26 G HA3 0.683 4.643 3.960 0.000 0.000 0.330 26 G C -0.888 174.088 174.900 0.126 0.000 1.142 26 G CA -1.007 44.188 45.100 0.159 0.000 0.908 26 G HN 0.888 nan 8.290 nan 0.000 0.473 27 I N 2.029 122.668 120.570 0.115 0.000 2.420 27 I HA 0.221 4.391 4.170 0.000 0.000 0.282 27 I C -1.008 175.141 176.117 0.055 0.000 1.019 27 I CA -0.625 60.721 61.300 0.077 0.000 1.130 27 I CB 1.826 39.870 38.000 0.073 0.000 1.262 27 I HN 0.178 nan 8.210 nan 0.000 0.454 28 L N 8.925 130.167 121.223 0.032 0.000 2.294 28 L HA 0.608 4.948 4.340 0.000 0.000 0.283 28 L C -0.786 176.080 176.870 -0.007 0.000 1.015 28 L CA -0.094 54.755 54.840 0.015 0.000 0.831 28 L CB 0.908 42.975 42.059 0.013 0.000 1.217 28 L HN 0.369 nan 8.230 nan 0.000 0.420 29 I N 4.599 125.163 120.570 -0.009 0.000 2.441 29 I HA 0.492 4.662 4.170 0.000 0.000 0.295 29 I C -0.454 175.649 176.117 -0.023 0.000 0.994 29 I CA -0.497 60.788 61.300 -0.026 0.000 1.144 29 I CB 1.666 39.651 38.000 -0.025 0.000 1.314 29 I HN 0.569 nan 8.210 nan 0.000 0.445 30 E N 4.823 125.004 120.200 -0.031 0.000 2.321 30 E HA 0.181 4.531 4.350 0.000 0.000 0.281 30 E C -1.475 175.106 176.600 -0.032 0.000 0.910 30 E CA -0.744 55.640 56.400 -0.026 0.000 0.770 30 E CB 1.804 31.491 29.700 -0.022 0.000 1.225 30 E HN 0.538 nan 8.360 nan 0.000 0.417 31 D N 2.775 123.159 120.400 -0.027 0.000 2.708 31 D HA -0.203 4.437 4.640 0.000 0.000 0.236 31 D C -0.483 175.794 176.300 -0.038 0.000 1.146 31 D CA 1.558 55.541 54.000 -0.029 0.000 0.662 31 D CB -0.984 39.800 40.800 -0.027 0.000 1.059 31 D HN 0.799 nan 8.370 nan 0.000 0.428 32 E N -1.954 118.222 120.200 -0.041 0.000 2.586 32 E HA -0.291 4.059 4.350 0.000 0.000 0.259 32 E C -0.041 176.515 176.600 -0.073 0.000 1.107 32 E CA 1.063 57.431 56.400 -0.053 0.000 0.754 32 E CB -0.709 28.962 29.700 -0.048 0.000 1.335 32 E HN 0.517 nan 8.360 nan 0.000 0.411 33 K N -0.159 120.196 120.400 -0.076 0.000 2.385 33 K HA 0.636 4.956 4.320 0.000 0.000 0.248 33 K C -0.439 176.097 176.600 -0.107 0.000 0.955 33 K CA -0.818 55.407 56.287 -0.102 0.000 0.816 33 K CB 2.629 35.073 32.500 -0.093 0.000 1.250 33 K HN -0.136 nan 8.250 nan 0.000 0.434 34 V N 2.363 122.188 119.914 -0.148 0.000 2.581 34 V HA 0.243 4.363 4.120 0.000 0.000 0.303 34 V C -0.527 175.495 176.094 -0.120 0.000 1.041 34 V CA -1.085 61.134 62.300 -0.134 0.000 0.907 34 V CB 1.658 33.366 31.823 -0.192 0.000 0.994 34 V HN 0.534 nan 8.190 nan 0.000 0.442 35 L N 5.347 126.535 121.223 -0.059 0.000 2.360 35 L HA 0.475 4.815 4.340 0.000 0.000 0.276 35 L C -0.727 176.154 176.870 0.020 0.000 1.121 35 L CA 0.298 55.125 54.840 -0.023 0.000 0.845 35 L CB 0.595 42.658 42.059 0.008 0.000 1.143 35 L HN 0.475 nan 8.230 nan 0.000 0.452 36 L N 5.577 126.829 121.223 0.047 0.000 2.354 36 L HA 0.730 5.070 4.340 0.000 0.000 0.264 36 L C -0.326 176.777 176.870 0.389 0.000 1.008 36 L CA -0.550 54.405 54.840 0.192 0.000 0.819 36 L CB 2.189 44.331 42.059 0.138 0.000 1.339 36 L HN 0.513 nan 8.230 nan 0.000 0.420 37 V N -1.110 119.068 119.914 0.440 0.000 3.040 37 V HA 0.640 4.760 4.120 0.000 0.000 0.312 37 V C -0.544 175.619 176.094 0.115 0.000 1.115 37 V CA -1.085 61.434 62.300 0.366 0.000 0.998 37 V CB 1.927 33.852 31.823 0.169 0.000 1.042 37 V HN 0.657 nan 8.190 nan 0.000 0.433 38 K N 1.759 121.950 120.400 -0.348 0.000 2.258 38 K HA 0.336 4.656 4.320 0.000 0.000 0.284 38 K C -0.153 176.287 176.600 -0.266 0.000 1.051 38 K CA -0.319 55.569 56.287 -0.665 0.000 0.923 38 K CB 1.148 33.031 32.500 -1.028 0.000 1.046 38 K HN 0.892 nan 8.250 nan 0.000 0.474 39 Q N 2.727 122.416 119.800 -0.186 0.000 2.311 39 Q HA -0.014 4.326 4.340 0.000 0.000 0.272 39 Q C 0.075 176.017 176.000 -0.096 0.000 1.012 39 Q CA 0.553 56.303 55.803 -0.088 0.000 0.891 39 Q CB 0.708 29.417 28.738 -0.049 0.000 1.201 39 Q HN 0.421 nan 8.270 nan 0.000 0.391 40 K N 1.862 122.228 120.400 -0.057 0.000 2.487 40 K HA 0.096 4.416 4.320 0.000 0.000 0.192 40 K C -0.106 176.472 176.600 -0.036 0.000 1.027 40 K CA -0.018 56.239 56.287 -0.048 0.000 1.054 40 K CB 0.578 33.062 32.500 -0.026 0.000 0.824 40 K HN 0.303 nan 8.250 nan 0.000 0.510 41 V N -0.735 119.160 119.914 -0.033 0.000 3.102 41 V HA 0.700 4.820 4.120 0.000 0.000 0.312 41 V C -0.501 175.578 176.094 -0.025 0.000 1.135 41 V CA 0.107 62.394 62.300 -0.022 0.000 1.022 41 V CB 1.633 33.450 31.823 -0.011 0.000 1.056 41 V HN 0.384 nan 8.190 nan 0.000 0.436 42 A N 3.805 126.614 122.820 -0.018 0.000 5.691 42 A HA -0.304 4.016 4.320 0.000 0.000 0.271 42 A C 1.056 178.626 177.584 -0.023 0.000 2.133 42 A CA 1.527 53.554 52.037 -0.017 0.000 0.713 42 A CB -2.050 16.942 19.000 -0.014 0.000 1.115 42 A HN 1.771 nan 8.150 nan 0.000 0.356 43 N N 1.315 120.002 118.700 -0.021 0.000 2.521 43 N HA 0.022 4.762 4.740 0.000 0.000 0.188 43 N C 0.517 176.004 175.510 -0.039 0.000 1.146 43 N CA 1.086 54.123 53.050 -0.023 0.000 0.893 43 N CB -0.527 37.952 38.487 -0.013 0.000 0.975 43 N HN 0.636 nan 8.380 nan 0.000 0.451 44 R N 0.233 120.700 120.500 -0.055 0.000 3.251 44 R HA -0.157 4.183 4.340 0.000 0.000 0.249 44 R C -1.068 175.148 176.300 -0.140 0.000 0.949 44 R CA 0.613 56.652 56.100 -0.101 0.000 0.645 44 R CB -2.235 27.998 30.300 -0.111 0.000 1.065 44 R HN 0.374 nan 8.270 nan 0.000 0.452 45 D N -0.354 119.998 120.400 -0.079 0.000 2.387 45 D HA 0.155 4.795 4.640 0.000 0.000 0.251 45 D C 0.506 176.785 176.300 -0.034 0.000 1.141 45 D CA -0.192 53.794 54.000 -0.022 0.000 0.987 45 D CB 0.404 41.240 40.800 0.060 0.000 1.116 45 D HN 0.101 nan 8.370 nan 0.000 0.491 46 W N 1.082 122.478 121.300 0.161 0.000 2.356 46 W HA 0.263 4.923 4.660 0.000 0.000 0.311 46 W C 0.765 177.390 176.519 0.178 0.000 1.328 46 W CA -0.030 57.423 57.345 0.180 0.000 1.251 46 W CB 0.467 30.082 29.460 0.258 0.000 1.280 46 W HN 0.202 nan 8.180 nan 0.000 0.524 47 S N 2.019 117.928 115.700 0.349 0.000 2.794 47 S HA 0.647 5.117 4.470 0.000 0.000 0.299 47 S C -0.905 173.881 174.600 0.310 0.000 1.179 47 S CA -1.182 57.193 58.200 0.291 0.000 0.838 47 S CB 0.871 64.151 63.200 0.133 0.000 1.206 47 S HN 0.317 nan 8.310 nan 0.000 0.523 48 L N 2.568 123.981 121.223 0.317 0.000 2.426 48 L HA 0.381 4.721 4.340 0.000 0.000 0.271 48 L C -1.913 175.065 176.870 0.180 0.000 1.169 48 L CA -1.660 53.336 54.840 0.260 0.000 0.836 48 L CB 0.309 42.539 42.059 0.285 0.000 1.112 48 L HN 0.546 nan 8.230 nan 0.000 0.465 49 P HA 0.297 nan 4.420 nan 0.000 0.276 49 P C -0.330 177.031 177.300 0.102 0.000 1.230 49 P CA 0.041 63.205 63.100 0.107 0.000 0.776 49 P CB 1.595 33.343 31.700 0.082 0.000 0.888 50 G N 0.473 109.321 108.800 0.080 0.000 2.340 50 G HA2 0.624 4.584 3.960 0.000 0.000 0.299 50 G HA3 0.624 4.584 3.960 0.000 0.000 0.299 50 G C -1.162 173.761 174.900 0.039 0.000 1.291 50 G CA -0.060 45.080 45.100 0.068 0.000 0.841 50 G HN 0.764 nan 8.290 nan 0.000 0.500 51 G N -1.299 107.508 108.800 0.012 0.000 2.349 51 G HA2 0.573 4.533 3.960 0.000 0.000 0.294 51 G HA3 0.573 4.533 3.960 0.000 0.000 0.294 51 G C -1.193 173.691 174.900 -0.026 0.000 1.380 51 G CA -0.491 44.608 45.100 -0.001 0.000 0.811 51 G HN 0.674 nan 8.290 nan 0.000 0.519 52 R N -0.188 120.301 120.500 -0.019 0.000 2.490 52 R HA 0.505 4.845 4.340 0.000 0.000 0.280 52 R C -0.110 176.182 176.300 -0.013 0.000 1.077 52 R CA -0.392 55.693 56.100 -0.025 0.000 1.065 52 R CB 0.846 31.138 30.300 -0.014 0.000 1.003 52 R HN 0.286 nan 8.270 nan 0.000 0.470 53 V N 4.294 124.200 119.914 -0.014 0.000 2.555 53 V HA 0.071 4.191 4.120 0.000 0.000 0.286 53 V C 0.289 176.384 176.094 0.001 0.000 1.044 53 V CA 0.118 62.419 62.300 0.001 0.000 1.026 53 V CB 1.140 32.968 31.823 0.008 0.000 0.981 53 V HN 0.824 nan 8.190 nan 0.000 0.480 54 E N 3.251 123.453 120.200 0.003 0.000 2.283 54 E HA 0.185 4.535 4.350 0.000 0.000 0.271 54 E C 0.249 176.851 176.600 0.003 0.000 1.031 54 E CA -0.668 55.733 56.400 0.002 0.000 0.868 54 E CB 0.694 30.396 29.700 0.003 0.000 1.094 54 E HN 0.664 nan 8.360 nan 0.000 0.401 55 N N 1.164 119.865 118.700 0.002 0.000 2.294 55 N HA -0.156 4.584 4.740 0.000 0.000 0.263 55 N C 0.577 176.089 175.510 0.002 0.000 1.281 55 N CA 1.604 54.656 53.050 0.002 0.000 0.846 55 N CB 0.438 38.926 38.487 0.002 0.000 1.061 55 N HN 0.802 nan 8.380 nan 0.000 0.478 56 G N 2.586 111.388 108.800 0.003 0.000 2.176 56 G HA2 -0.235 3.725 3.960 0.000 0.000 0.253 56 G HA3 -0.235 3.725 3.960 0.000 0.000 0.253 56 G C -0.178 174.723 174.900 0.003 0.000 0.979 56 G CA 0.120 45.222 45.100 0.002 0.000 0.641 56 G HN 0.665 nan 8.290 nan 0.000 0.530 57 E N 1.445 121.648 120.200 0.004 0.000 2.231 57 E HA 0.499 4.849 4.350 0.000 0.000 0.277 57 E C 0.812 177.418 176.600 0.009 0.000 0.999 57 E CA 0.049 56.452 56.400 0.004 0.000 0.827 57 E CB 1.106 30.809 29.700 0.005 0.000 1.101 57 E HN 0.388 nan 8.360 nan 0.000 0.393 58 T N -0.565 113.993 114.554 0.007 0.000 2.849 58 T HA 0.192 4.542 4.350 0.000 0.000 0.284 58 T C 1.496 176.213 174.700 0.029 0.000 1.004 58 T CA -0.673 61.436 62.100 0.015 0.000 1.021 58 T CB 0.556 69.426 68.868 0.002 0.000 1.013 58 T HN 0.392 nan 8.240 nan 0.000 0.527 59 L N 0.040 121.304 121.223 0.067 0.000 2.042 59 L HA -0.105 4.235 4.340 0.000 0.000 0.210 59 L C 2.998 179.900 176.870 0.053 0.000 1.076 59 L CA 2.045 56.966 54.840 0.136 0.000 0.749 59 L CB -0.731 41.511 42.059 0.305 0.000 0.893 59 L HN 0.911 nan 8.230 nan 0.000 0.432 60 E N 0.727 120.889 120.200 -0.063 0.000 2.051 60 E HA -0.250 4.100 4.350 0.000 0.000 0.192 60 E C 1.972 178.505 176.600 -0.112 0.000 0.991 60 E CA 1.451 57.734 56.400 -0.196 0.000 0.799 60 E CB 0.045 29.630 29.700 -0.192 0.000 0.748 60 E HN 0.501 nan 8.360 nan 0.000 0.449 61 E N 0.739 120.904 120.200 -0.057 0.000 2.110 61 E HA -0.109 4.241 4.350 0.000 0.000 0.193 61 E C 0.972 177.557 176.600 -0.025 0.000 0.988 61 E CA 0.533 56.911 56.400 -0.038 0.000 0.804 61 E CB -0.153 29.534 29.700 -0.022 0.000 0.745 61 E HN 0.323 nan 8.360 nan 0.000 0.458 65 R N 1.588 122.076 120.500 -0.020 0.000 2.073 65 R HA -0.025 4.315 4.340 0.000 0.000 0.234 65 R C 0.753 177.047 176.300 -0.009 0.000 1.134 65 R CA 1.282 57.375 56.100 -0.011 0.000 0.952 65 R CB 0.070 30.367 30.300 -0.005 0.000 0.850 65 R HN 0.203 nan 8.270 nan 0.000 0.433 69 E N 1.469 121.645 120.200 -0.040 0.000 2.204 69 E HA -0.140 4.210 4.350 0.000 0.000 0.194 69 E C 0.795 177.386 176.600 -0.014 0.000 0.989 69 E CA 1.204 57.614 56.400 0.017 0.000 0.824 69 E CB 0.155 29.873 29.700 0.030 0.000 0.756 69 E HN 0.409 nan 8.360 nan 0.000 0.477 70 E N -0.450 119.674 120.200 -0.127 0.000 2.447 70 E HA 0.001 4.351 4.350 0.000 0.000 0.204 70 E C 1.441 177.843 176.600 -0.331 0.000 0.977 70 E CA 1.044 57.377 56.400 -0.112 0.000 0.950 70 E CB 0.772 30.462 29.700 -0.018 0.000 0.975 70 E HN 0.223 nan 8.360 nan 0.000 0.496 71 T N -4.362 109.849 114.554 -0.573 0.000 3.046 71 T HA 0.254 4.604 4.350 0.000 0.000 0.270 71 T C 1.528 175.908 174.700 -0.534 0.000 0.920 71 T CA 0.393 62.215 62.100 -0.464 0.000 0.874 71 T CB 0.791 69.574 68.868 -0.141 0.000 1.214 71 T HN 0.160 nan 8.240 nan 0.000 0.536 72 G N 1.859 110.293 108.800 -0.610 0.000 2.166 72 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 72 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 72 G C -0.054 174.817 174.900 -0.048 0.000 0.986 72 G CA 0.689 45.696 45.100 -0.155 0.000 0.683 72 G HN 0.701 nan 8.290 nan 0.000 0.527 73 L N -0.055 121.123 121.223 -0.074 0.000 2.375 73 L HA 0.591 4.931 4.340 0.000 0.000 0.268 73 L C 0.216 177.069 176.870 -0.028 0.000 1.058 73 L CA -1.018 53.804 54.840 -0.031 0.000 0.803 73 L CB 1.004 43.047 42.059 -0.027 0.000 1.212 73 L HN -0.046 nan 8.230 nan 0.000 0.451 74 E N 2.087 122.277 120.200 -0.017 0.000 2.156 74 E HA 0.463 4.813 4.350 0.000 0.000 0.279 74 E C -0.734 175.853 176.600 -0.022 0.000 0.965 74 E CA -0.213 56.176 56.400 -0.019 0.000 0.789 74 E CB 2.116 31.808 29.700 -0.012 0.000 1.098 74 E HN 0.383 nan 8.360 nan 0.000 0.397 75 V N -0.112 119.784 119.914 -0.030 0.000 3.158 75 V HA 0.780 4.900 4.120 0.000 0.000 0.311 75 V C -0.767 175.299 176.094 -0.047 0.000 1.181 75 V CA -1.126 61.155 62.300 -0.033 0.000 1.054 75 V CB 2.361 34.166 31.823 -0.030 0.000 1.085 75 V HN 0.648 nan 8.190 nan 0.000 0.446 76 K N 0.989 121.359 120.400 -0.051 0.000 2.502 76 K HA 0.639 4.959 4.320 0.000 0.000 0.257 76 K C -1.263 175.285 176.600 -0.086 0.000 0.938 76 K CA -0.911 55.333 56.287 -0.071 0.000 0.819 76 K CB 2.302 34.772 32.500 -0.050 0.000 1.333 76 K HN 0.576 nan 8.250 nan 0.000 0.434 77 I N 3.117 123.600 120.570 -0.144 0.000 2.618 77 I HA -0.001 4.169 4.170 0.000 0.000 0.284 77 I C 1.215 177.299 176.117 -0.054 0.000 1.146 77 I CA 0.339 61.538 61.300 -0.167 0.000 1.425 77 I CB 0.869 38.665 38.000 -0.340 0.000 1.383 77 I HN 0.908 nan 8.210 nan 0.000 0.562 78 K N 5.120 125.525 120.400 0.009 0.000 2.190 78 K HA 0.167 4.487 4.320 0.000 0.000 0.202 78 K C 0.329 176.968 176.600 0.065 0.000 1.045 78 K CA 0.765 57.071 56.287 0.032 0.000 0.976 78 K CB 0.658 33.183 32.500 0.041 0.000 0.849 78 K HN 0.509 nan 8.250 nan 0.000 0.468 79 K N 0.069 120.544 120.400 0.126 0.000 2.607 79 K HA 0.216 4.536 4.320 0.000 0.000 0.287 79 K C -1.864 174.909 176.600 0.289 0.000 0.996 79 K CA -0.647 55.738 56.287 0.163 0.000 0.876 79 K CB 1.688 34.252 32.500 0.106 0.000 1.496 79 K HN 0.006 nan 8.250 nan 0.000 0.415 80 L N 3.389 124.761 121.223 0.248 0.000 2.261 80 L HA 0.434 4.774 4.340 0.000 0.000 0.289 80 L C -1.124 175.776 176.870 0.049 0.000 1.059 80 L CA -0.583 54.345 54.840 0.146 0.000 0.816 80 L CB 0.387 42.495 42.059 0.083 0.000 1.191 80 L HN 0.482 nan 8.230 nan 0.000 0.431 81 L N 6.544 127.782 121.223 0.025 0.000 2.294 81 L HA 0.465 4.805 4.340 0.000 0.000 0.283 81 L C -1.286 175.645 176.870 0.102 0.000 1.015 81 L CA -0.288 54.590 54.840 0.064 0.000 0.831 81 L CB 0.639 42.743 42.059 0.075 0.000 1.217 81 L HN 0.676 nan 8.230 nan 0.000 0.420 82 Y N 2.507 122.765 120.300 -0.070 0.000 2.554 82 Y HA -0.126 4.424 4.550 -0.000 0.000 0.023 82 Y C -1.293 174.544 175.900 -0.105 0.000 1.752 82 Y CA 1.169 59.216 58.100 -0.090 0.000 1.386 82 Y CB -0.178 38.198 38.460 -0.140 0.000 2.034 82 Y HN 0.577 nan 8.280 nan 0.000 0.261 83 V N 6.917 126.516 119.914 -0.525 0.000 2.686 83 V HA 0.741 4.861 4.120 0.000 0.000 0.306 83 V C -1.342 174.373 176.094 -0.632 0.000 1.065 83 V CA -0.243 61.846 62.300 -0.351 0.000 0.894 83 V CB 1.828 33.585 31.823 -0.110 0.000 1.004 83 V HN 1.261 nan 8.190 nan 0.000 0.424 84 C N 7.646 126.713 119.300 -0.389 0.000 2.396 84 C HA 0.852 5.312 4.460 0.000 0.000 0.321 84 C C -1.194 173.696 174.990 -0.166 0.000 1.233 84 C CA -0.227 58.556 59.018 -0.392 0.000 1.440 84 C CB 0.676 28.284 27.740 -0.220 0.000 2.110 84 C HN 1.030 nan 8.230 nan 0.000 0.473 85 D N 4.760 125.046 120.400 -0.190 0.000 2.649 85 D HA 0.394 5.034 4.640 0.000 0.000 0.249 85 D C -1.276 174.994 176.300 -0.050 0.000 1.112 85 D CA -0.307 53.660 54.000 -0.055 0.000 0.850 85 D CB 1.625 42.441 40.800 0.027 0.000 1.399 85 D HN 0.793 nan 8.370 nan 0.000 0.503 86 K N 1.853 122.244 120.400 -0.016 0.000 2.626 86 K HA 0.329 4.649 4.320 0.000 0.000 0.223 86 K C -2.399 174.203 176.600 0.004 0.000 0.992 86 K CA -1.525 54.755 56.287 -0.011 0.000 1.024 86 K CB 2.338 34.831 32.500 -0.011 0.000 1.225 86 K HN 0.048 nan 8.250 nan 0.000 0.498 87 P HA -0.131 nan 4.420 nan 0.000 0.226 87 P C -0.078 177.226 177.300 0.007 0.000 1.153 87 P CA 0.805 63.911 63.100 0.010 0.000 0.777 87 P CB 0.286 31.994 31.700 0.013 0.000 0.794 88 D N 0.048 120.451 120.400 0.005 0.000 2.347 88 D HA 0.061 4.701 4.640 0.000 0.000 0.215 88 D C 1.324 177.627 176.300 0.004 0.000 0.976 88 D CA 0.305 54.308 54.000 0.004 0.000 0.884 88 D CB -0.022 40.779 40.800 0.002 0.000 0.915 88 D HN 0.159 nan 8.370 nan 0.000 0.526 89 A N 0.390 123.214 122.820 0.006 0.000 2.307 89 A HA 0.256 4.576 4.320 0.000 0.000 0.271 89 A C 0.492 178.081 177.584 0.007 0.000 1.188 89 A CA -0.005 52.037 52.037 0.008 0.000 0.810 89 A CB 0.465 19.472 19.000 0.012 0.000 1.123 89 A HN 0.055 nan 8.150 nan 0.000 0.509 90 S N 0.694 116.399 115.700 0.008 0.000 2.746 90 S HA 0.556 5.026 4.470 0.000 0.000 0.273 90 S C -2.061 172.543 174.600 0.007 0.000 1.172 90 S CA -1.097 57.107 58.200 0.006 0.000 1.116 90 S CB 0.310 63.513 63.200 0.005 0.000 1.057 90 S HN 0.740 nan 8.310 nan 0.000 0.483 91 P HA 0.442 nan 4.420 nan 0.000 0.293 91 P C -0.371 176.934 177.300 0.007 0.000 1.304 91 P CA -0.571 62.533 63.100 0.006 0.000 0.767 91 P CB 0.333 32.036 31.700 0.004 0.000 1.247 92 S N -0.042 115.662 115.700 0.007 0.000 2.558 92 S HA 0.092 4.562 4.470 0.000 0.000 0.293 92 S C 0.182 174.788 174.600 0.010 0.000 1.292 92 S CA -0.217 57.988 58.200 0.009 0.000 1.063 92 S CB -0.376 62.829 63.200 0.008 0.000 0.831 92 S HN 0.352 nan 8.310 nan 0.000 0.499 93 L N 5.307 126.539 121.223 0.014 0.000 2.341 93 L HA 0.572 4.912 4.340 0.000 0.000 0.278 93 L C -1.264 175.620 176.870 0.023 0.000 1.005 93 L CA -0.659 54.192 54.840 0.019 0.000 0.818 93 L CB 1.511 43.590 42.059 0.033 0.000 1.259 93 L HN 0.470 nan 8.230 nan 0.000 0.418 94 L N 5.798 127.031 121.223 0.015 0.000 2.349 94 L HA 0.437 4.777 4.340 0.000 0.000 0.278 94 L C -1.100 175.776 176.870 0.010 0.000 0.996 94 L CA -0.336 54.513 54.840 0.014 0.000 0.825 94 L CB 1.351 43.411 42.059 0.002 0.000 1.243 94 L HN 0.646 nan 8.230 nan 0.000 0.412 95 H N 5.648 124.684 119.070 -0.057 0.000 2.587 95 H HA 0.464 5.020 4.556 -0.000 0.000 0.325 95 H C -1.100 174.169 175.328 -0.098 0.000 1.012 95 H CA -0.460 55.555 56.048 -0.056 0.000 1.213 95 H CB 1.462 31.201 29.762 -0.038 0.000 1.431 95 H HN 0.453 nan 8.280 nan 0.000 0.492 96 I N 3.849 124.383 120.570 -0.060 0.000 2.404 96 I HA 0.164 4.334 4.170 0.000 0.000 0.293 96 I C 0.384 176.394 176.117 -0.178 0.000 0.992 96 I CA -0.230 60.968 61.300 -0.171 0.000 1.149 96 I CB 1.992 39.783 38.000 -0.349 0.000 1.315 96 I HN 0.416 nan 8.210 nan 0.000 0.446 97 T N 6.011 120.464 114.554 -0.169 0.000 2.779 97 T HA 0.594 4.944 4.350 0.000 0.000 0.280 97 T C -0.671 173.909 174.700 -0.200 0.000 0.987 97 T CA -0.275 61.783 62.100 -0.070 0.000 0.966 97 T CB 0.392 69.300 68.868 0.067 0.000 0.933 97 T HN 0.053 nan 8.240 nan 0.000 0.442 98 F N 2.227 122.220 119.950 0.072 0.000 2.480 98 F HA 0.481 5.008 4.527 -0.000 0.000 0.329 98 F C 0.037 175.862 175.800 0.043 0.000 1.091 98 F CA -1.428 56.602 58.000 0.051 0.000 0.972 98 F CB 1.119 40.140 39.000 0.035 0.000 1.150 98 F HN 0.135 nan 8.300 nan 0.000 0.467 99 L N 4.620 126.002 121.223 0.264 0.000 2.290 99 L HA 0.412 4.752 4.340 0.000 0.000 0.284 99 L C -0.389 176.556 176.870 0.125 0.000 1.078 99 L CA 0.023 54.952 54.840 0.148 0.000 0.815 99 L CB 0.502 42.627 42.059 0.109 0.000 1.162 99 L HN 0.529 nan 8.230 nan 0.000 0.435 100 L N 3.559 124.832 121.223 0.083 0.000 2.313 100 L HA 0.582 4.922 4.340 0.000 0.000 0.268 100 L C -0.173 176.710 176.870 0.021 0.000 1.010 100 L CA -0.684 54.181 54.840 0.041 0.000 0.814 100 L CB 2.340 44.421 42.059 0.036 0.000 1.304 100 L HN 0.537 nan 8.230 nan 0.000 0.441 101 E N 1.125 121.327 120.200 0.003 0.000 2.314 101 E HA 0.346 4.696 4.350 0.000 0.000 0.272 101 E C -1.259 175.336 176.600 -0.008 0.000 0.884 101 E CA -0.882 55.518 56.400 -0.001 0.000 0.753 101 E CB 2.479 32.178 29.700 -0.002 0.000 1.213 101 E HN 0.444 nan 8.360 nan 0.000 0.432 102 R N 4.117 124.613 120.500 -0.007 0.000 2.441 102 R HA 0.431 4.771 4.340 0.000 0.000 0.284 102 R C -0.006 176.288 176.300 -0.009 0.000 1.070 102 R CA -0.096 55.999 56.100 -0.009 0.000 1.047 102 R CB 0.475 30.771 30.300 -0.006 0.000 1.016 102 R HN 0.552 nan 8.270 nan 0.000 0.477 118 P HA 0.295 nan 4.420 nan 0.000 0.271 118 P C -0.125 176.932 177.300 -0.404 0.000 1.233 118 P CA -0.186 62.800 63.100 -0.191 0.000 0.789 118 P CB 1.095 32.719 31.700 -0.127 0.000 0.951 119 I N 1.965 122.373 120.570 -0.271 0.000 2.441 119 I HA 0.067 4.237 4.170 0.000 0.000 0.287 119 I C 1.081 177.037 176.117 -0.268 0.000 1.049 119 I CA -0.470 60.676 61.300 -0.257 0.000 1.381 119 I CB 0.144 38.090 38.000 -0.090 0.000 1.409 119 I HN 0.296 nan 8.210 nan 0.000 0.523 120 H N 4.767 123.864 119.070 0.046 0.000 2.511 120 H HA 0.207 4.763 4.556 0.000 0.000 0.346 120 H C -0.804 174.578 175.328 0.091 0.000 1.128 120 H CA -0.532 55.550 56.048 0.057 0.000 1.342 120 H CB 0.899 30.697 29.762 0.061 0.000 1.470 120 H HN 0.425 nan 8.280 nan 0.000 0.546 121 D N 2.812 123.344 120.400 0.220 0.000 2.411 121 D HA 0.238 4.878 4.640 0.000 0.000 0.225 121 D C -0.257 176.284 176.300 0.401 0.000 1.156 121 D CA -0.115 54.024 54.000 0.232 0.000 0.874 121 D CB 0.874 41.667 40.800 -0.012 0.000 1.034 121 D HN 0.115 nan 8.370 nan 0.000 0.502 122 V N 2.323 122.509 119.914 0.453 0.000 2.876 122 V HA 0.493 4.613 4.120 0.000 0.000 0.312 122 V C -0.084 176.110 176.094 0.168 0.000 1.085 122 V CA -0.745 61.773 62.300 0.363 0.000 0.945 122 V CB 2.594 34.532 31.823 0.192 0.000 1.017 122 V HN 0.408 nan 8.190 nan 0.000 0.428 126 P HA 0.311 nan 4.420 nan 0.000 0.265 126 P C 1.140 178.348 177.300 -0.154 0.000 1.193 126 P CA 0.173 63.206 63.100 -0.111 0.000 0.765 126 P CB 0.657 32.321 31.700 -0.059 0.000 0.823 127 I N 1.911 122.387 120.570 -0.157 0.000 2.248 127 I HA -0.351 3.819 4.170 0.000 0.000 0.248 127 I C 1.791 177.787 176.117 -0.200 0.000 1.107 127 I CA 1.727 62.909 61.300 -0.196 0.000 1.373 127 I CB -0.597 37.309 38.000 -0.156 0.000 1.055 127 I HN 0.485 nan 8.210 nan 0.000 0.418 128 N N 0.759 119.364 118.700 -0.157 0.000 2.036 128 N HA -0.235 4.505 4.740 0.000 0.000 0.195 128 N C 1.485 176.835 175.510 -0.267 0.000 1.037 128 N CA 1.443 54.391 53.050 -0.169 0.000 0.855 128 N CB -0.192 38.230 38.487 -0.110 0.000 1.033 128 N HN 0.431 nan 8.380 nan 0.000 0.423 129 E N 0.397 120.460 120.200 -0.229 0.000 2.478 129 E HA -0.080 4.270 4.350 0.000 0.000 0.198 129 E C 1.335 177.821 176.600 -0.189 0.000 1.046 129 E CA -0.022 56.184 56.400 -0.324 0.000 0.870 129 E CB 0.079 29.847 29.700 0.112 0.000 0.818 129 E HN 0.222 nan 8.360 nan 0.000 0.527 130 L N 1.084 122.196 121.223 -0.184 0.000 2.137 130 L HA -0.236 4.104 4.340 0.000 0.000 0.213 130 L C 2.276 179.198 176.870 0.087 0.000 1.085 130 L CA 1.895 56.663 54.840 -0.120 0.000 0.760 130 L CB -0.953 40.842 42.059 -0.440 0.000 0.893 130 L HN 0.131 nan 8.230 nan 0.000 0.434 131 S N -2.112 113.511 115.700 -0.128 0.000 2.419 131 S HA -0.190 4.280 4.470 0.000 0.000 0.233 131 S C 1.795 176.440 174.600 0.073 0.000 1.016 131 S CA 0.754 58.918 58.200 -0.059 0.000 0.974 131 S CB -0.751 62.349 63.200 -0.167 0.000 0.786 131 S HN 0.414 nan 8.310 nan 0.000 0.492 132 Y N 0.126 120.493 120.300 0.112 0.000 2.571 132 Y HA 0.189 4.739 4.550 0.000 0.000 0.294 132 Y C 1.063 176.880 175.900 -0.139 0.000 1.141 132 Y CA -0.680 57.399 58.100 -0.035 0.000 1.308 132 Y CB -1.054 37.333 38.460 -0.121 0.000 1.002 132 Y HN 0.368 nan 8.280 nan 0.000 0.551 133 Y N -0.804 119.652 120.300 0.260 0.000 2.524 133 Y HA 0.406 4.956 4.550 -0.000 0.000 0.266 133 Y C 1.728 177.717 175.900 0.149 0.000 1.180 133 Y CA 0.011 58.272 58.100 0.268 0.000 1.244 133 Y CB 0.365 39.070 38.460 0.408 0.000 1.125 133 Y HN 0.140 nan 8.280 nan 0.000 0.524 134 G N -0.036 108.880 108.800 0.192 0.000 2.147 134 G HA2 -0.319 3.641 3.960 0.000 0.000 0.244 134 G HA3 -0.319 3.641 3.960 0.000 0.000 0.244 134 G C -0.140 174.729 174.900 -0.052 0.000 1.005 134 G CA -0.476 44.650 45.100 0.044 0.000 0.713 134 G HN 0.239 nan 8.290 nan 0.000 0.515 135 F N 2.296 122.257 119.950 0.018 0.000 2.506 135 F HA 0.444 4.971 4.527 0.000 0.000 0.371 135 F C 1.611 177.327 175.800 -0.140 0.000 1.078 135 F CA 0.507 58.465 58.000 -0.070 0.000 1.195 135 F CB 0.883 39.749 39.000 -0.224 0.000 1.099 135 F HN 0.149 nan 8.300 nan 0.000 0.548 136 S N 2.419 118.176 115.700 0.095 0.000 3.508 136 S HA -0.251 4.219 4.470 0.000 0.000 0.422 136 S C 1.307 175.930 174.600 0.038 0.000 1.146 136 S CA 0.293 58.576 58.200 0.138 0.000 0.893 136 S CB 0.043 63.520 63.200 0.462 0.000 0.629 136 S HN 0.717 nan 8.310 nan 0.000 0.468 137 E N 2.011 122.238 120.200 0.044 0.000 2.478 137 E HA -0.068 4.282 4.350 0.000 0.000 0.198 137 E C 1.604 178.226 176.600 0.036 0.000 1.046 137 E CA 1.390 57.801 56.400 0.019 0.000 0.870 137 E CB -0.131 29.580 29.700 0.018 0.000 0.818 137 E HN 0.796 nan 8.360 nan 0.000 0.527 138 T N -2.653 111.954 114.554 0.089 0.000 3.015 138 T HA 0.207 4.557 4.350 0.000 0.000 0.250 138 T C 0.627 175.425 174.700 0.164 0.000 1.057 138 T CA 0.147 62.309 62.100 0.103 0.000 1.066 138 T CB -0.340 68.584 68.868 0.092 0.000 0.959 138 T HN 0.238 nan 8.240 nan 0.000 0.488 139 F N -0.672 119.248 119.950 -0.049 0.000 3.012 139 F HA 0.738 5.265 4.527 -0.000 0.000 0.346 139 F C 0.096 175.873 175.800 -0.038 0.000 1.239 139 F CA -1.521 56.438 58.000 -0.069 0.000 1.028 139 F CB 0.865 39.780 39.000 -0.142 0.000 1.497 139 F HN -0.154 nan 8.300 nan 0.000 0.521 140 I N -1.719 118.540 120.570 -0.518 0.000 3.474 140 I HA -0.303 3.867 4.170 0.000 0.000 0.280 140 I C 0.552 176.580 176.117 -0.147 0.000 0.450 140 I CA 0.659 61.616 61.300 -0.570 0.000 1.048 140 I CB -1.061 36.644 38.000 -0.492 0.000 3.905 140 I HN 0.648 nan 8.210 nan 0.000 1.099 141 N N 1.346 120.015 118.700 -0.052 0.000 2.354 141 N HA -0.003 4.737 4.740 0.000 0.000 0.179 141 N C 1.432 176.970 175.510 0.046 0.000 1.021 141 N CA 1.091 54.136 53.050 -0.009 0.000 0.887 141 N CB 0.048 38.532 38.487 -0.004 0.000 0.974 141 N HN 0.375 nan 8.380 nan 0.000 0.437 142 L N 1.335 122.635 121.223 0.129 0.000 2.012 142 L HA -0.070 4.270 4.340 0.000 0.000 0.210 142 L C 1.723 178.646 176.870 0.089 0.000 1.073 142 L CA 1.489 56.394 54.840 0.109 0.000 0.748 142 L CB -0.477 41.633 42.059 0.085 0.000 0.891 142 L HN 0.342 nan 8.230 nan 0.000 0.431 143 I N -4.294 116.355 120.570 0.131 0.000 2.876 143 I HA -0.032 4.138 4.170 0.000 0.000 0.264 143 I C 2.027 178.152 176.117 0.012 0.000 1.204 143 I CA 1.001 62.340 61.300 0.066 0.000 1.485 143 I CB -0.401 37.643 38.000 0.074 0.000 1.103 143 I HN 0.077 nan 8.210 nan 0.000 0.446 144 S N 1.972 117.668 115.700 -0.006 0.000 2.382 144 S HA -0.041 4.429 4.470 0.000 0.000 0.228 144 S C 2.032 176.627 174.600 -0.008 0.000 1.027 144 S CA 1.436 59.620 58.200 -0.027 0.000 0.991 144 S CB -0.743 62.432 63.200 -0.041 0.000 0.823 144 S HN 0.737 nan 8.310 nan 0.000 0.469 145 G N 0.754 109.558 108.800 0.007 0.000 2.443 145 G HA2 0.308 4.268 3.960 0.000 0.000 0.219 145 G HA3 0.308 4.268 3.960 0.000 0.000 0.219 145 G C 1.003 175.913 174.900 0.016 0.000 1.131 145 G CA 0.702 45.810 45.100 0.013 0.000 0.775 145 G HN 0.810 nan 8.290 nan 0.000 0.547 146 G N 0.457 109.269 108.800 0.020 0.000 2.561 146 G HA2 -0.367 3.593 3.960 0.000 0.000 0.289 146 G HA3 -0.367 3.593 3.960 0.000 0.000 0.289 146 G C 1.190 176.110 174.900 0.033 0.000 1.169 146 G CA 0.382 45.497 45.100 0.024 0.000 0.980 146 G HN 0.554 nan 8.290 nan 0.000 0.550 147 L N 1.304 122.545 121.223 0.030 0.000 2.187 147 L HA 0.014 4.354 4.340 0.000 0.000 0.213 147 L C 3.460 180.351 176.870 0.034 0.000 1.100 147 L CA 1.760 56.621 54.840 0.035 0.000 0.765 147 L CB -0.753 41.323 42.059 0.029 0.000 0.904 147 L HN 0.763 nan 8.230 nan 0.000 0.437 148 A N 0.199 123.036 122.820 0.029 0.000 2.024 148 A HA -0.202 4.118 4.320 0.000 0.000 0.220 148 A C 1.773 179.379 177.584 0.036 0.000 1.164 148 A CA 1.716 53.770 52.037 0.028 0.000 0.643 148 A CB -0.582 18.432 19.000 0.023 0.000 0.806 148 A HN 0.602 nan 8.150 nan 0.000 0.451 149 N N -0.224 118.502 118.700 0.043 0.000 2.230 149 N HA 0.306 5.046 4.740 0.000 0.000 0.202 149 N C 0.316 175.867 175.510 0.068 0.000 1.119 149 N CA 0.106 53.190 53.050 0.056 0.000 0.851 149 N CB 0.216 38.738 38.487 0.057 0.000 0.990 149 N HN 0.442 nan 8.380 nan 0.000 0.497 150 A N 0.594 123.449 122.820 0.059 0.000 2.565 150 A HA 0.348 4.668 4.320 0.000 0.000 0.237 150 A C 1.447 179.067 177.584 0.060 0.000 1.053 150 A CA 1.020 53.094 52.037 0.062 0.000 0.755 150 A CB -0.311 18.723 19.000 0.056 0.000 0.980 150 A HN 0.440 nan 8.150 nan 0.000 0.506 151 G N 1.820 110.655 108.800 0.058 0.000 2.141 151 G HA2 -0.188 3.772 3.960 0.000 0.000 0.242 151 G HA3 -0.188 3.772 3.960 0.000 0.000 0.242 151 G C 0.436 175.373 174.900 0.062 0.000 0.982 151 G CA 0.321 45.448 45.100 0.045 0.000 0.662 151 G HN 1.190 nan 8.290 nan 0.000 0.527 152 S N -0.610 115.150 115.700 0.101 0.000 2.579 152 S HA 0.584 5.054 4.470 0.000 0.000 0.275 152 S C -0.293 174.322 174.600 0.026 0.000 1.345 152 S CA 0.286 58.570 58.200 0.141 0.000 1.031 152 S CB 1.377 64.754 63.200 0.295 0.000 0.892 152 S HN 0.875 nan 8.310 nan 0.000 0.529 153 Y N 1.044 121.251 120.300 -0.155 0.000 2.615 153 Y HA 0.490 5.040 4.550 0.000 0.000 0.341 153 Y C 0.062 175.814 175.900 -0.247 0.000 1.089 153 Y CA -0.698 57.215 58.100 -0.312 0.000 1.049 153 Y CB 1.135 39.490 38.460 -0.176 0.000 1.296 153 Y HN 0.644 nan 8.280 nan 0.000 0.470 154 Q N 1.673 120.656 119.800 -1.362 0.000 2.534 154 Q HA 0.490 4.830 4.340 0.000 0.000 0.207 154 Q C 0.471 176.028 176.000 -0.739 0.000 0.735 154 Q CA 0.326 55.678 55.803 -0.751 0.000 0.904 154 Q CB -0.252 28.250 28.738 -0.392 0.000 1.294 154 Q HN 1.414 nan 8.270 nan 0.000 0.553 155 G N 1.547 109.813 108.800 -0.890 0.000 3.413 155 G HA2 -0.019 3.941 3.960 0.000 0.000 0.556 155 G HA3 -0.019 3.941 3.960 0.000 0.000 0.556 155 G C -0.867 173.951 174.900 -0.137 0.000 0.870 155 G CA 0.303 45.211 45.100 -0.320 0.000 0.729 155 G HN 0.525 nan 8.290 nan 0.000 0.428 156 L N 0.000 121.168 121.223 -0.092 0.000 2.949 156 L HA 0.000 4.340 4.340 0.000 0.000 0.249 156 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 156 L CB 0.000 42.025 42.059 -0.056 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502