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 1nlq_1_A DATA FIRST_RESID 3 DATA SEQUENCE EESFYGVTLT AESDSVTWDV DEDYARGQKL VIKQILLGAE AKENEFNVVE DATA SEQUENCE VNTPKDSVQI PIAVLKAGET RAVNPDVEFY ESKVTFKLIK GSGPVYIHGH DATA SEQUENCE NIKDD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.658 176.600 0.097 0.000 1.382 3 E CA 0.000 56.445 56.400 0.075 0.000 0.976 3 E CB 0.000 nan 29.700 nan 0.000 0.812 4 E N -0.313 119.948 120.200 0.101 0.000 2.336 4 E HA 0.778 5.127 4.350 -0.002 0.000 0.267 4 E C -0.862 175.807 176.600 0.116 0.000 0.906 4 E CA -1.004 55.469 56.400 0.121 0.000 0.781 4 E CB 2.212 31.996 29.700 0.140 0.000 1.261 4 E HN 0.216 nan 8.360 nan 0.000 0.436 5 S N 1.252 117.030 115.700 0.131 0.000 2.546 5 S HA 0.415 4.884 4.470 -0.002 0.000 0.274 5 S C -1.367 173.331 174.600 0.162 0.000 1.121 5 S CA -0.720 57.569 58.200 0.148 0.000 0.887 5 S CB 0.633 63.929 63.200 0.161 0.000 1.094 5 S HN 0.465 nan 8.310 nan 0.000 0.474 6 F N 4.530 124.497 119.950 0.028 0.000 2.529 6 F HA 0.450 4.976 4.527 -0.002 0.000 0.365 6 F C -0.849 175.025 175.800 0.125 0.000 1.102 6 F CA 0.032 58.038 58.000 0.011 0.000 1.271 6 F CB 0.339 39.323 39.000 -0.027 0.000 1.120 6 F HN 0.653 nan 8.300 nan 0.000 0.579 7 Y N 4.501 124.246 120.300 -0.925 0.000 2.341 7 Y HA 0.620 5.169 4.550 -0.002 0.000 0.338 7 Y C -0.353 174.940 175.900 -1.012 0.000 0.965 7 Y CA -1.104 56.598 58.100 -0.664 0.000 1.108 7 Y CB 1.570 39.814 38.460 -0.361 0.000 1.180 7 Y HN 0.757 nan 8.280 nan 0.000 0.458 8 G N 5.400 113.619 108.800 -0.969 0.000 2.618 8 G HA2 0.521 4.480 3.960 -0.002 0.000 0.280 8 G HA3 0.521 4.480 3.960 -0.002 0.000 0.280 8 G C -2.012 172.617 174.900 -0.452 0.000 1.458 8 G CA -0.416 44.361 45.100 -0.538 0.000 1.224 8 G HN 0.983 nan 8.290 nan 0.000 0.576 9 V N -0.455 119.173 119.914 -0.478 0.000 3.001 9 V HA 0.964 5.083 4.120 -0.002 0.000 0.314 9 V C -0.294 175.727 176.094 -0.121 0.000 1.099 9 V CA -0.941 61.183 62.300 -0.293 0.000 0.989 9 V CB 1.816 33.431 31.823 -0.346 0.000 1.040 9 V HN 0.577 nan 8.190 nan 0.000 0.434 10 T N 4.104 118.642 114.554 -0.027 0.000 2.856 10 T HA 0.750 5.099 4.350 -0.002 0.000 0.283 10 T C -0.582 174.100 174.700 -0.029 0.000 1.008 10 T CA -0.378 61.736 62.100 0.022 0.000 0.997 10 T CB 1.373 70.322 68.868 0.135 0.000 0.992 10 T HN 0.698 nan 8.240 nan 0.000 0.454 11 L N 2.977 124.152 121.223 -0.081 0.000 2.365 11 L HA 0.786 5.125 4.340 -0.002 0.000 0.273 11 L C 0.375 177.200 176.870 -0.076 0.000 1.000 11 L CA -0.784 54.023 54.840 -0.057 0.000 0.819 11 L CB 2.210 44.239 42.059 -0.049 0.000 1.284 11 L HN 0.855 nan 8.230 nan 0.000 0.418 12 T N -1.826 112.704 114.554 -0.040 0.000 2.812 12 T HA 0.542 4.891 4.350 -0.002 0.000 0.294 12 T C 0.663 175.353 174.700 -0.018 0.000 1.159 12 T CA -0.046 62.031 62.100 -0.038 0.000 1.008 12 T CB 1.724 70.577 68.868 -0.024 0.000 1.289 12 T HN 0.484 nan 8.240 nan 0.000 0.514 13 A N 0.339 123.150 122.820 -0.015 0.000 1.902 13 A HA -0.015 4.304 4.320 -0.002 0.000 0.217 13 A C 1.957 179.541 177.584 -0.000 0.000 1.181 13 A CA 1.914 53.948 52.037 -0.005 0.000 0.623 13 A CB -1.112 17.886 19.000 -0.004 0.000 0.818 13 A HN 0.898 nan 8.150 nan 0.000 0.443 14 E N -0.473 119.726 120.200 -0.000 0.000 2.152 14 E HA 0.012 4.360 4.350 -0.002 0.000 0.192 14 E C 0.902 177.506 176.600 0.006 0.000 0.983 14 E CA 1.061 57.464 56.400 0.004 0.000 0.818 14 E CB 0.038 29.741 29.700 0.004 0.000 0.758 14 E HN 0.340 nan 8.360 nan 0.000 0.467 15 S N 0.832 116.535 115.700 0.006 0.000 2.130 15 S HA 0.076 4.545 4.470 -0.002 0.000 0.165 15 S C -0.380 174.226 174.600 0.011 0.000 1.677 15 S CA -0.604 57.603 58.200 0.011 0.000 1.227 15 S CB -0.102 63.106 63.200 0.013 0.000 1.115 15 S HN 0.194 nan 8.310 nan 0.000 0.452 16 D N 1.122 121.530 120.400 0.013 0.000 2.349 16 D HA 0.167 4.806 4.640 -0.002 0.000 0.224 16 D C 0.445 176.765 176.300 0.033 0.000 1.029 16 D CA 0.074 54.084 54.000 0.016 0.000 0.879 16 D CB 0.317 41.125 40.800 0.013 0.000 0.906 16 D HN 0.234 nan 8.370 nan 0.000 0.528 17 S N -0.969 114.755 115.700 0.041 0.000 2.549 17 S HA 0.674 5.143 4.470 -0.002 0.000 0.280 17 S C -1.582 173.067 174.600 0.082 0.000 1.109 17 S CA -0.696 57.541 58.200 0.062 0.000 0.905 17 S CB 1.610 64.834 63.200 0.039 0.000 1.081 17 S HN -0.032 nan 8.310 nan 0.000 0.477 18 V N 3.037 123.032 119.914 0.135 0.000 2.733 18 V HA 0.561 4.680 4.120 -0.002 0.000 0.306 18 V C -0.578 175.639 176.094 0.205 0.000 1.084 18 V CA -0.644 61.763 62.300 0.178 0.000 0.905 18 V CB 2.212 34.169 31.823 0.224 0.000 1.010 18 V HN 0.901 nan 8.190 nan 0.000 0.424 19 T N 3.507 118.160 114.554 0.164 0.000 2.829 19 T HA 0.459 4.808 4.350 -0.002 0.000 0.280 19 T C -1.340 173.491 174.700 0.219 0.000 0.999 19 T CA -0.278 61.891 62.100 0.114 0.000 0.983 19 T CB 1.420 70.303 68.868 0.025 0.000 0.968 19 T HN 0.676 nan 8.240 nan 0.000 0.446 20 W N 3.543 124.834 121.300 -0.015 0.000 2.376 20 W HA 0.596 5.255 4.660 -0.002 0.000 0.312 20 W C -0.717 175.766 176.519 -0.061 0.000 1.060 20 W CA -0.707 56.637 57.345 -0.002 0.000 1.221 20 W CB 0.819 30.233 29.460 -0.076 0.000 1.281 20 W HN 0.524 nan 8.180 nan 0.000 0.456 21 D N 5.158 125.202 120.400 -0.594 0.000 3.453 21 D HA 0.005 4.644 4.640 -0.002 0.000 0.312 21 D C -1.073 174.865 176.300 -0.604 0.000 1.349 21 D CA -0.216 53.409 54.000 -0.624 0.000 0.739 21 D CB 0.225 40.846 40.800 -0.298 0.000 1.312 21 D HN 0.048 nan 8.370 nan 0.000 0.628 22 V N 2.542 121.912 119.914 -0.908 0.000 2.568 22 V HA -0.022 4.097 4.120 -0.002 0.000 0.270 22 V C 0.210 176.132 176.094 -0.287 0.000 0.963 22 V CA 0.703 62.716 62.300 -0.479 0.000 1.161 22 V CB -0.406 31.183 31.823 -0.389 0.000 0.969 22 V HN 0.434 nan 8.190 nan 0.000 0.464 23 D N 2.794 123.094 120.400 -0.167 0.000 2.760 23 D HA -0.202 4.437 4.640 -0.002 0.000 0.244 23 D C 1.199 177.428 176.300 -0.118 0.000 1.123 23 D CA 1.487 55.441 54.000 -0.078 0.000 0.719 23 D CB -0.932 39.876 40.800 0.014 0.000 1.045 23 D HN 1.001 nan 8.370 nan 0.000 0.426 24 E N 0.594 120.690 120.200 -0.173 0.000 3.111 24 E HA -0.324 4.025 4.350 -0.002 0.000 0.309 24 E C 0.622 177.105 176.600 -0.195 0.000 1.044 24 E CA 2.193 58.478 56.400 -0.191 0.000 1.243 24 E CB -0.793 28.806 29.700 -0.168 0.000 1.299 24 E HN 0.517 nan 8.360 nan 0.000 0.434 25 D N -0.035 120.220 120.400 -0.243 0.000 2.428 25 D HA 0.514 5.152 4.640 -0.002 0.000 0.221 25 D C -1.306 174.751 176.300 -0.404 0.000 1.123 25 D CA 0.001 53.843 54.000 -0.265 0.000 0.869 25 D CB -0.545 40.103 40.800 -0.253 0.000 1.032 25 D HN 0.501 nan 8.370 nan 0.000 0.506 26 Y N 1.367 121.614 120.300 -0.088 0.000 2.243 26 Y HA 0.346 4.895 4.550 -0.001 0.000 0.315 26 Y C -0.794 175.051 175.900 -0.091 0.000 1.286 26 Y CA -1.372 56.684 58.100 -0.073 0.000 1.230 26 Y CB 1.405 39.825 38.460 -0.067 0.000 1.295 26 Y HN 0.419 nan 8.280 nan 0.000 0.401 27 A N 4.047 126.932 122.820 0.109 0.000 2.444 27 A HA 0.490 4.809 4.320 -0.002 0.000 0.332 27 A C 0.378 177.959 177.584 -0.005 0.000 1.430 27 A CA -0.698 51.337 52.037 -0.003 0.000 0.975 27 A CB -0.103 18.892 19.000 -0.009 0.000 1.147 27 A HN 0.829 nan 8.150 nan 0.000 0.524 28 R N 2.204 122.686 120.500 -0.030 0.000 2.613 28 R HA 0.473 4.812 4.340 -0.002 0.000 0.361 28 R C 0.802 177.102 176.300 -0.001 0.000 1.072 28 R CA 0.290 56.382 56.100 -0.014 0.000 1.089 28 R CB -0.027 30.259 30.300 -0.022 0.000 1.343 28 R HN 1.353 nan 8.270 nan 0.000 0.571 29 G N 1.391 110.154 108.800 -0.062 0.000 2.141 29 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.242 29 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.242 29 G C -0.046 174.854 174.900 0.000 0.000 0.982 29 G CA 0.203 45.303 45.100 0.000 0.000 0.662 29 G HN 0.569 nan 8.290 nan 0.000 0.527 30 Q N 0.265 120.038 119.800 -0.044 0.000 2.330 30 Q HA 0.391 4.730 4.340 -0.002 0.000 0.279 30 Q C -0.180 175.956 176.000 0.227 0.000 1.024 30 Q CA 0.457 56.332 55.803 0.120 0.000 0.900 30 Q CB 1.305 30.115 28.738 0.120 0.000 1.221 30 Q HN 0.558 nan 8.270 nan 0.000 0.396 31 K N 2.666 123.257 120.400 0.319 0.000 2.501 31 K HA 0.433 4.752 4.320 -0.002 0.000 0.252 31 K C -1.848 174.725 176.600 -0.046 0.000 0.934 31 K CA -0.927 55.509 56.287 0.247 0.000 0.797 31 K CB 1.589 34.229 32.500 0.232 0.000 1.270 31 K HN 0.568 nan 8.250 nan 0.000 0.431 32 L N 4.689 125.664 121.223 -0.413 0.000 2.287 32 L HA 0.441 4.779 4.340 -0.002 0.000 0.287 32 L C -1.527 175.177 176.870 -0.276 0.000 1.022 32 L CA -0.440 53.942 54.840 -0.764 0.000 0.814 32 L CB 1.652 42.708 42.059 -1.671 0.000 1.217 32 L HN 0.369 nan 8.230 nan 0.000 0.420 33 V N 6.550 126.351 119.914 -0.187 0.000 2.370 33 V HA 0.437 4.555 4.120 -0.002 0.000 0.283 33 V C -0.063 176.015 176.094 -0.026 0.000 1.023 33 V CA -0.604 61.637 62.300 -0.100 0.000 0.857 33 V CB 1.474 33.231 31.823 -0.110 0.000 0.985 33 V HN 0.490 nan 8.190 nan 0.000 0.443 34 I N 5.963 126.541 120.570 0.013 0.000 2.297 34 I HA 0.403 4.572 4.170 -0.002 0.000 0.291 34 I C 1.010 177.161 176.117 0.057 0.000 1.033 34 I CA -0.220 61.117 61.300 0.062 0.000 1.253 34 I CB 1.444 39.525 38.000 0.135 0.000 1.396 34 I HN 0.612 nan 8.210 nan 0.000 0.476 35 K N 4.048 124.510 120.400 0.102 0.000 2.202 35 K HA 0.113 4.432 4.320 -0.002 0.000 0.201 35 K C 0.590 177.257 176.600 0.112 0.000 1.051 35 K CA 0.655 57.009 56.287 0.112 0.000 0.977 35 K CB 0.612 33.223 32.500 0.185 0.000 0.792 35 K HN 0.616 nan 8.250 nan 0.000 0.469 36 Q N 0.025 119.909 119.800 0.140 0.000 2.340 36 Q HA 0.427 4.766 4.340 -0.002 0.000 0.276 36 Q C -1.712 174.333 176.000 0.076 0.000 1.048 36 Q CA -0.382 55.509 55.803 0.146 0.000 0.832 36 Q CB 1.965 30.851 28.738 0.246 0.000 1.373 36 Q HN 0.009 nan 8.270 nan 0.000 0.409 37 I N 4.238 124.833 120.570 0.040 0.000 2.439 37 I HA 0.354 4.523 4.170 -0.002 0.000 0.285 37 I C -1.253 174.877 176.117 0.022 0.000 1.021 37 I CA -0.843 60.436 61.300 -0.036 0.000 1.091 37 I CB 1.743 39.716 38.000 -0.046 0.000 1.242 37 I HN 0.515 nan 8.210 nan 0.000 0.439 38 L N 7.411 128.656 121.223 0.037 0.000 2.346 38 L HA 0.584 4.923 4.340 -0.002 0.000 0.276 38 L C -1.183 175.710 176.870 0.039 0.000 1.006 38 L CA -0.593 54.320 54.840 0.122 0.000 0.817 38 L CB 1.827 44.070 42.059 0.308 0.000 1.272 38 L HN 0.477 nan 8.230 nan 0.000 0.421 39 L N 4.428 125.665 121.223 0.023 0.000 2.290 39 L HA 0.666 5.005 4.340 -0.002 0.000 0.284 39 L C 0.659 177.523 176.870 -0.009 0.000 1.078 39 L CA 0.328 55.134 54.840 -0.056 0.000 0.815 39 L CB 0.958 43.002 42.059 -0.025 0.000 1.162 39 L HN 0.766 nan 8.230 nan 0.000 0.435 40 G N 3.306 112.023 108.800 -0.138 0.000 2.554 40 G HA2 0.336 4.294 3.960 -0.002 0.000 0.238 40 G HA3 0.336 4.294 3.960 -0.002 0.000 0.238 40 G C 0.875 175.814 174.900 0.065 0.000 1.259 40 G CA 0.019 45.147 45.100 0.047 0.000 0.843 40 G HN 1.140 nan 8.290 nan 0.000 0.582 41 A N 0.787 123.674 122.820 0.112 0.000 2.024 41 A HA -0.046 4.273 4.320 -0.002 0.000 0.220 41 A C 2.012 179.617 177.584 0.034 0.000 1.164 41 A CA 1.616 53.691 52.037 0.063 0.000 0.643 41 A CB -0.139 18.900 19.000 0.065 0.000 0.806 41 A HN 0.619 nan 8.150 nan 0.000 0.451 42 E N 0.299 120.519 120.200 0.034 0.000 2.482 42 E HA 0.161 4.510 4.350 -0.002 0.000 0.196 42 E C 0.878 177.475 176.600 -0.005 0.000 1.047 42 E CA 0.539 56.947 56.400 0.015 0.000 0.869 42 E CB -0.560 29.152 29.700 0.020 0.000 0.836 42 E HN 0.565 nan 8.360 nan 0.000 0.520 43 A N 2.228 125.038 122.820 -0.016 0.000 2.546 43 A HA 0.030 4.349 4.320 -0.002 0.000 0.243 43 A C -0.015 177.551 177.584 -0.029 0.000 1.063 43 A CA -0.212 51.806 52.037 -0.032 0.000 0.757 43 A CB -0.047 18.926 19.000 -0.045 0.000 0.991 43 A HN -0.092 nan 8.150 nan 0.000 0.503 44 K N 2.239 122.621 120.400 -0.030 0.000 2.484 44 K HA 0.152 4.471 4.320 -0.002 0.000 0.280 44 K C 0.204 176.775 176.600 -0.048 0.000 1.013 44 K CA 0.203 56.470 56.287 -0.032 0.000 1.029 44 K CB 0.270 32.753 32.500 -0.028 0.000 0.902 44 K HN 0.739 nan 8.250 nan 0.000 0.481 45 E N 2.751 122.923 120.200 -0.046 0.000 2.414 45 E HA -0.050 4.299 4.350 -0.002 0.000 0.263 45 E C -0.240 176.306 176.600 -0.089 0.000 1.000 45 E CA 0.481 56.844 56.400 -0.062 0.000 0.914 45 E CB 0.092 29.764 29.700 -0.047 0.000 0.948 45 E HN 0.579 nan 8.360 nan 0.000 0.444 46 N N 1.636 120.254 118.700 -0.136 0.000 2.909 46 N HA -0.256 4.483 4.740 -0.002 0.000 0.242 46 N C -0.814 174.542 175.510 -0.256 0.000 0.975 46 N CA 1.259 54.186 53.050 -0.205 0.000 0.921 46 N CB -1.093 37.312 38.487 -0.138 0.000 1.112 46 N HN 0.714 nan 8.380 nan 0.000 0.581 47 E N 0.286 120.374 120.200 -0.187 0.000 2.146 47 E HA 0.258 4.607 4.350 -0.002 0.000 0.282 47 E C -0.582 175.940 176.600 -0.129 0.000 0.989 47 E CA -0.474 55.852 56.400 -0.123 0.000 0.799 47 E CB 0.402 30.074 29.700 -0.047 0.000 1.088 47 E HN 0.046 nan 8.360 nan 0.000 0.397 48 F N 3.622 123.568 119.950 -0.007 0.000 2.538 48 F HA 0.118 4.644 4.527 -0.002 0.000 0.371 48 F C 0.979 176.772 175.800 -0.011 0.000 1.087 48 F CA 0.116 58.112 58.000 -0.007 0.000 1.250 48 F CB 0.630 39.628 39.000 -0.002 0.000 1.110 48 F HN 0.395 nan 8.300 nan 0.000 0.570 49 N N 3.039 121.863 118.700 0.208 0.000 2.442 49 N HA 0.401 5.140 4.740 -0.002 0.000 0.274 49 N C -1.564 174.005 175.510 0.099 0.000 1.002 49 N CA -0.327 52.783 53.050 0.099 0.000 0.910 49 N CB 2.358 40.863 38.487 0.030 0.000 1.244 49 N HN 0.187 nan 8.380 nan 0.000 0.492 50 V N 2.615 122.569 119.914 0.067 0.000 2.487 50 V HA 0.402 4.520 4.120 -0.002 0.000 0.298 50 V C 0.047 176.164 176.094 0.038 0.000 1.028 50 V CA -0.771 61.557 62.300 0.047 0.000 0.860 50 V CB 2.069 33.905 31.823 0.022 0.000 0.991 50 V HN 0.264 nan 8.190 nan 0.000 0.427 51 V N 4.182 124.124 119.914 0.046 0.000 2.398 51 V HA 0.463 4.582 4.120 -0.002 0.000 0.286 51 V C 0.014 176.164 176.094 0.094 0.000 1.026 51 V CA -0.475 61.865 62.300 0.067 0.000 0.868 51 V CB 1.672 33.530 31.823 0.058 0.000 0.982 51 V HN 0.956 nan 8.190 nan 0.000 0.443 52 E N 3.435 123.695 120.200 0.099 0.000 2.183 52 E HA 0.591 4.940 4.350 -0.002 0.000 0.271 52 E C -1.598 175.061 176.600 0.099 0.000 0.919 52 E CA -0.496 55.955 56.400 0.084 0.000 0.781 52 E CB 2.433 32.158 29.700 0.042 0.000 1.140 52 E HN 0.478 nan 8.360 nan 0.000 0.402 53 V N 4.091 124.052 119.914 0.077 0.000 2.532 53 V HA 0.457 4.576 4.120 -0.002 0.000 0.295 53 V C -1.271 174.749 176.094 -0.122 0.000 1.041 53 V CA -0.459 61.804 62.300 -0.061 0.000 0.926 53 V CB 1.538 33.365 31.823 0.007 0.000 0.992 53 V HN 0.749 nan 8.190 nan 0.000 0.457 54 N N 2.778 121.328 118.700 -0.250 0.000 2.346 54 N HA 0.674 5.413 4.740 -0.002 0.000 0.289 54 N C -1.400 173.984 175.510 -0.210 0.000 1.027 54 N CA -0.440 52.509 53.050 -0.168 0.000 0.864 54 N CB 2.294 40.705 38.487 -0.126 0.000 1.370 54 N HN 0.640 nan 8.380 nan 0.000 0.481 55 T N 2.081 116.566 114.554 -0.114 0.000 3.050 55 T HA 0.281 4.630 4.350 -0.002 0.000 0.310 55 T C -2.092 172.590 174.700 -0.030 0.000 0.978 55 T CA -1.101 60.951 62.100 -0.081 0.000 1.013 55 T CB 2.029 70.886 68.868 -0.018 0.000 1.000 55 T HN 0.197 nan 8.240 nan 0.000 0.447 56 P HA -0.070 nan 4.420 nan 0.000 0.216 56 P C 1.595 178.894 177.300 -0.002 0.000 1.153 56 P CA 0.735 63.822 63.100 -0.022 0.000 0.848 56 P CB 0.289 31.970 31.700 -0.032 0.000 0.787 57 K N -0.203 120.200 120.400 0.006 0.000 2.207 57 K HA -0.201 4.118 4.320 -0.002 0.000 0.208 57 K C 0.157 176.781 176.600 0.039 0.000 1.046 57 K CA 1.827 58.130 56.287 0.026 0.000 0.929 57 K CB -0.323 32.205 32.500 0.047 0.000 0.720 57 K HN 0.162 nan 8.250 nan 0.000 0.463 58 D N -0.684 119.742 120.400 0.043 0.000 2.650 58 D HA 0.075 4.714 4.640 -0.002 0.000 0.265 58 D C -0.717 175.603 176.300 0.033 0.000 1.339 58 D CA -0.019 54.009 54.000 0.047 0.000 0.816 58 D CB 1.002 41.845 40.800 0.072 0.000 1.091 58 D HN -0.021 nan 8.370 nan 0.000 0.483 59 S N 0.059 115.771 115.700 0.019 0.000 3.462 59 S HA -0.158 4.311 4.470 -0.002 0.000 0.370 59 S C 0.331 174.941 174.600 0.016 0.000 1.028 59 S CA 0.211 58.418 58.200 0.012 0.000 1.119 59 S CB -1.118 62.088 63.200 0.011 0.000 0.906 59 S HN 0.253 nan 8.310 nan 0.000 0.471 60 V N 1.590 121.517 119.914 0.021 0.000 2.407 60 V HA 0.565 4.684 4.120 -0.002 0.000 0.278 60 V C 0.215 176.315 176.094 0.009 0.000 1.037 60 V CA 0.006 62.324 62.300 0.030 0.000 0.900 60 V CB 1.657 33.520 31.823 0.067 0.000 0.983 60 V HN 0.543 nan 8.190 nan 0.000 0.459 61 Q N 5.750 125.558 119.800 0.014 0.000 2.444 61 Q HA 0.668 5.007 4.340 -0.002 0.000 0.239 61 Q C -1.773 174.239 176.000 0.019 0.000 0.853 61 Q CA -0.295 55.511 55.803 0.004 0.000 0.856 61 Q CB 1.839 30.574 28.738 -0.004 0.000 1.413 61 Q HN 0.812 nan 8.270 nan 0.000 0.437 62 I N 3.657 124.246 120.570 0.032 0.000 2.785 62 I HA 0.501 4.670 4.170 -0.002 0.000 0.293 62 I C -2.766 173.385 176.117 0.056 0.000 1.446 62 I CA -2.304 59.020 61.300 0.039 0.000 1.028 62 I CB 2.614 40.643 38.000 0.049 0.000 1.349 62 I HN 0.477 nan 8.210 nan 0.000 0.438 63 P HA 0.250 nan 4.420 nan 0.000 0.268 63 P C 0.288 177.633 177.300 0.076 0.000 1.204 63 P CA 0.034 63.166 63.100 0.053 0.000 0.768 63 P CB 0.402 32.115 31.700 0.023 0.000 0.842 64 I N -0.024 120.610 120.570 0.107 0.000 4.154 64 I HA 0.634 4.803 4.170 -0.002 0.000 0.334 64 I C 0.186 176.356 176.117 0.089 0.000 1.371 64 I CA -0.248 61.126 61.300 0.122 0.000 1.110 64 I CB 0.533 38.658 38.000 0.209 0.000 1.085 64 I HN 0.114 nan 8.210 nan 0.000 0.398 65 A N 0.939 123.801 122.820 0.070 0.000 2.488 65 A HA 0.750 5.069 4.320 -0.002 0.000 0.295 65 A C -1.253 176.363 177.584 0.053 0.000 1.045 65 A CA -0.396 51.673 52.037 0.054 0.000 0.703 65 A CB 1.901 20.924 19.000 0.038 0.000 1.271 65 A HN -0.021 nan 8.150 nan 0.000 0.400 66 V N 3.770 123.723 119.914 0.064 0.000 2.447 66 V HA 0.505 4.624 4.120 -0.002 0.000 0.292 66 V C -0.515 175.665 176.094 0.144 0.000 1.021 66 V CA -0.128 62.229 62.300 0.096 0.000 0.850 66 V CB 1.000 32.858 31.823 0.058 0.000 1.005 66 V HN 0.782 nan 8.190 nan 0.000 0.426 67 L N 3.951 125.268 121.223 0.157 0.000 2.323 67 L HA 0.792 5.131 4.340 -0.002 0.000 0.265 67 L C -0.496 176.432 176.870 0.097 0.000 1.012 67 L CA -0.826 54.079 54.840 0.109 0.000 0.820 67 L CB 2.395 44.481 42.059 0.046 0.000 1.334 67 L HN 0.530 nan 8.230 nan 0.000 0.427 68 K N 1.326 121.722 120.400 -0.006 0.000 2.587 68 K HA 0.553 4.872 4.320 -0.002 0.000 0.256 68 K C -1.176 175.356 176.600 -0.114 0.000 0.974 68 K CA -0.497 55.702 56.287 -0.146 0.000 0.855 68 K CB 1.785 34.024 32.500 -0.435 0.000 1.292 68 K HN 0.707 nan 8.250 nan 0.000 0.444 69 A N 2.273 125.034 122.820 -0.099 0.000 2.548 69 A HA 0.429 4.748 4.320 -0.002 0.000 0.247 69 A C 1.256 178.792 177.584 -0.080 0.000 1.067 69 A CA 1.527 53.524 52.037 -0.067 0.000 0.757 69 A CB -0.594 18.373 19.000 -0.056 0.000 0.996 69 A HN 1.355 nan 8.150 nan 0.000 0.504 70 G N 1.143 109.912 108.800 -0.052 0.000 2.232 70 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.226 70 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.226 70 G C 0.743 175.617 174.900 -0.043 0.000 0.996 70 G CA 0.841 45.911 45.100 -0.049 0.000 0.626 70 G HN 0.921 nan 8.290 nan 0.000 0.509 71 E N -0.741 119.429 120.200 -0.049 0.000 2.905 71 E HA 0.202 4.551 4.350 -0.002 0.000 0.197 71 E C -0.186 176.415 176.600 0.001 0.000 1.016 71 E CA 0.961 57.346 56.400 -0.025 0.000 1.307 71 E CB 0.786 30.463 29.700 -0.037 0.000 1.255 71 E HN 0.287 nan 8.360 nan 0.000 0.527 72 T N 1.396 115.953 114.554 0.004 0.000 2.930 72 T HA 0.260 4.609 4.350 -0.002 0.000 0.313 72 T C -0.014 174.700 174.700 0.024 0.000 1.019 72 T CA -0.570 61.547 62.100 0.028 0.000 1.004 72 T CB 1.816 70.719 68.868 0.058 0.000 0.987 72 T HN -0.017 nan 8.240 nan 0.000 0.456 73 R N 2.451 122.967 120.500 0.026 0.000 2.161 73 R HA 0.531 4.870 4.340 -0.002 0.000 0.213 73 R C 0.332 176.661 176.300 0.047 0.000 1.055 73 R CA 0.771 56.890 56.100 0.032 0.000 0.996 73 R CB 0.098 30.419 30.300 0.035 0.000 0.901 73 R HN 0.755 nan 8.270 nan 0.000 0.456 74 A N -1.047 121.803 122.820 0.050 0.000 2.608 74 A HA 0.561 4.879 4.320 -0.002 0.000 0.292 74 A C -1.453 176.164 177.584 0.055 0.000 1.066 74 A CA -0.272 51.801 52.037 0.060 0.000 0.676 74 A CB 1.124 20.172 19.000 0.081 0.000 1.277 74 A HN 0.226 nan 8.150 nan 0.000 0.413 75 V N -1.042 118.905 119.914 0.055 0.000 2.962 75 V HA 0.765 4.883 4.120 -0.002 0.000 0.313 75 V C -0.911 175.215 176.094 0.055 0.000 1.099 75 V CA -0.995 61.335 62.300 0.050 0.000 0.971 75 V CB 2.313 34.163 31.823 0.046 0.000 1.028 75 V HN 0.734 nan 8.190 nan 0.000 0.430 76 N N 2.754 121.483 118.700 0.048 0.000 2.804 76 N HA 0.356 5.095 4.740 -0.002 0.000 0.251 76 N C -2.223 173.308 175.510 0.035 0.000 1.250 76 N CA -0.821 52.258 53.050 0.050 0.000 0.820 76 N CB 1.788 40.303 38.487 0.047 0.000 1.156 76 N HN 0.579 nan 8.380 nan 0.000 0.512 77 P HA -0.105 nan 4.420 nan 0.000 0.215 77 P C 0.183 177.482 177.300 -0.002 0.000 1.157 77 P CA 1.089 64.204 63.100 0.025 0.000 0.868 77 P CB 0.261 31.990 31.700 0.048 0.000 0.788 78 D N -1.773 118.625 120.400 -0.004 0.000 2.723 78 D HA -0.109 4.530 4.640 -0.002 0.000 0.236 78 D C -0.394 175.856 176.300 -0.083 0.000 1.138 78 D CA 0.491 54.470 54.000 -0.035 0.000 0.676 78 D CB -1.406 39.374 40.800 -0.032 0.000 1.069 78 D HN 0.095 nan 8.370 nan 0.000 0.430 79 V N -1.902 117.948 119.914 -0.107 0.000 2.966 79 V HA 0.886 5.005 4.120 -0.002 0.000 0.317 79 V C 0.326 176.197 176.094 -0.373 0.000 1.070 79 V CA -0.321 61.838 62.300 -0.235 0.000 1.008 79 V CB 1.967 33.635 31.823 -0.258 0.000 1.070 79 V HN 0.289 nan 8.190 nan 0.000 0.457 80 E N 1.515 121.394 120.200 -0.535 0.000 2.343 80 E HA 0.687 5.036 4.350 -0.002 0.000 0.270 80 E C -1.925 174.224 176.600 -0.752 0.000 0.895 80 E CA -0.801 55.292 56.400 -0.512 0.000 0.767 80 E CB 2.420 31.988 29.700 -0.220 0.000 1.248 80 E HN 0.553 nan 8.360 nan 0.000 0.440 81 F N 1.443 121.391 119.950 -0.003 0.000 2.499 81 F HA 0.315 4.841 4.527 -0.002 0.000 0.333 81 F C -0.983 174.930 175.800 0.188 0.000 1.138 81 F CA -1.102 56.941 58.000 0.073 0.000 0.945 81 F CB 1.420 40.437 39.000 0.029 0.000 1.181 81 F HN 0.489 nan 8.300 nan 0.000 0.435 82 Y N 2.809 123.237 120.300 0.213 0.000 2.330 82 Y HA 0.312 4.861 4.550 -0.002 0.000 0.336 82 Y C 0.528 176.557 175.900 0.214 0.000 1.036 82 Y CA -1.067 57.147 58.100 0.190 0.000 1.125 82 Y CB 0.864 39.381 38.460 0.095 0.000 1.194 82 Y HN 0.746 nan 8.280 nan 0.000 0.469 83 E N 3.049 123.091 120.200 -0.264 0.000 2.106 83 E HA -0.224 4.125 4.350 -0.002 0.000 0.175 83 E C -0.933 175.635 176.600 -0.053 0.000 1.448 83 E CA 1.064 57.304 56.400 -0.267 0.000 0.672 83 E CB -1.173 28.215 29.700 -0.519 0.000 1.057 83 E HN 0.580 nan 8.360 nan 0.000 0.321 84 S N -0.420 115.312 115.700 0.053 0.000 2.565 84 S HA 0.437 4.906 4.470 -0.002 0.000 0.269 84 S C -0.702 173.897 174.600 -0.001 0.000 1.153 84 S CA -1.312 56.914 58.200 0.043 0.000 0.835 84 S CB 2.085 65.363 63.200 0.130 0.000 1.122 84 S HN 0.236 nan 8.310 nan 0.000 0.462 85 K N 1.570 121.928 120.400 -0.070 0.000 2.312 85 K HA 0.539 4.858 4.320 -0.002 0.000 0.287 85 K C -1.302 175.241 176.600 -0.095 0.000 1.062 85 K CA -0.441 55.778 56.287 -0.114 0.000 0.934 85 K CB 0.425 32.850 32.500 -0.125 0.000 1.027 85 K HN 0.550 nan 8.250 nan 0.000 0.478 86 V N 3.856 123.718 119.914 -0.087 0.000 2.448 86 V HA 0.292 4.411 4.120 -0.002 0.000 0.295 86 V C -0.474 175.355 176.094 -0.442 0.000 1.025 86 V CA -0.762 61.319 62.300 -0.365 0.000 0.859 86 V CB 1.941 33.378 31.823 -0.644 0.000 0.988 86 V HN 0.824 nan 8.190 nan 0.000 0.431 87 T N 5.371 119.625 114.554 -0.500 0.000 2.792 87 T HA 0.653 5.002 4.350 -0.002 0.000 0.280 87 T C -0.732 173.692 174.700 -0.460 0.000 0.990 87 T CA -0.130 61.755 62.100 -0.358 0.000 0.960 87 T CB 0.711 69.481 68.868 -0.163 0.000 0.939 87 T HN 0.298 nan 8.240 nan 0.000 0.439 88 F N 2.444 122.378 119.950 -0.027 0.000 2.420 88 F HA 0.609 5.136 4.527 -0.001 0.000 0.342 88 F C 0.562 176.356 175.800 -0.009 0.000 1.113 88 F CA -0.910 57.076 58.000 -0.023 0.000 1.059 88 F CB 1.475 40.476 39.000 0.002 0.000 1.128 88 F HN 0.227 nan 8.300 nan 0.000 0.475 89 K N 3.113 123.607 120.400 0.157 0.000 2.427 89 K HA 0.517 4.835 4.320 -0.002 0.000 0.252 89 K C -1.665 174.976 176.600 0.069 0.000 0.931 89 K CA -1.034 55.305 56.287 0.087 0.000 0.793 89 K CB 1.812 34.337 32.500 0.042 0.000 1.211 89 K HN 0.596 nan 8.250 nan 0.000 0.426 90 L N 7.380 128.630 121.223 0.045 0.000 2.356 90 L HA 0.254 4.593 4.340 -0.002 0.000 0.282 90 L C 0.557 177.440 176.870 0.022 0.000 1.132 90 L CA 0.250 55.105 54.840 0.026 0.000 0.923 90 L CB 0.054 42.116 42.059 0.005 0.000 1.278 90 L HN 0.744 nan 8.230 nan 0.000 0.436 91 I N 0.408 120.993 120.570 0.025 0.000 3.684 91 I HA 0.237 4.405 4.170 -0.002 0.000 0.304 91 I C 0.461 176.589 176.117 0.018 0.000 1.278 91 I CA 0.050 61.361 61.300 0.018 0.000 1.272 91 I CB -0.218 37.791 38.000 0.015 0.000 1.029 91 I HN 0.512 nan 8.210 nan 0.000 0.458 92 K N 1.186 121.601 120.400 0.025 0.000 2.557 92 K HA 0.563 4.882 4.320 -0.002 0.000 0.257 92 K C -0.448 176.179 176.600 0.045 0.000 0.933 92 K CA 0.012 56.321 56.287 0.036 0.000 0.820 92 K CB 1.787 34.313 32.500 0.043 0.000 1.330 92 K HN 0.358 nan 8.250 nan 0.000 0.432 93 G N 1.069 109.894 108.800 0.042 0.000 2.663 93 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.686 93 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.686 93 G C -0.129 174.775 174.900 0.007 0.000 1.288 93 G CA -0.201 44.918 45.100 0.030 0.000 0.836 93 G HN 0.459 nan 8.290 nan 0.000 0.584 94 S N 0.467 116.163 115.700 -0.007 0.000 2.559 94 S HA 0.507 4.976 4.470 -0.002 0.000 0.226 94 S C 1.607 176.183 174.600 -0.038 0.000 1.000 94 S CA 1.355 59.545 58.200 -0.017 0.000 0.948 94 S CB 0.139 63.332 63.200 -0.012 0.000 0.870 94 S HN 2.565 nan 8.310 nan 0.000 0.497 95 G N 3.079 111.846 108.800 -0.055 0.000 2.569 95 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.259 95 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.259 95 G C -2.943 171.893 174.900 -0.106 0.000 1.263 95 G CA -0.501 44.536 45.100 -0.105 0.000 0.928 95 G HN 0.300 nan 8.290 nan 0.000 0.572 96 P HA 0.523 nan 4.420 nan 0.000 0.274 96 P C -0.516 176.486 177.300 -0.497 0.000 1.237 96 P CA -0.165 62.763 63.100 -0.287 0.000 0.793 96 P CB 1.482 33.021 31.700 -0.268 0.000 0.977 97 V N 2.598 122.199 119.914 -0.522 0.000 2.638 97 V HA 0.335 4.453 4.120 -0.002 0.000 0.306 97 V C -0.650 175.108 176.094 -0.560 0.000 1.052 97 V CA -0.547 61.446 62.300 -0.512 0.000 0.885 97 V CB 1.376 33.057 31.823 -0.237 0.000 0.999 97 V HN 0.402 nan 8.190 nan 0.000 0.424 98 Y N 4.251 124.457 120.300 -0.157 0.000 2.360 98 Y HA 0.697 5.246 4.550 -0.002 0.000 0.337 98 Y C 0.105 175.693 175.900 -0.521 0.000 1.039 98 Y CA -0.840 57.075 58.100 -0.308 0.000 1.109 98 Y CB 1.596 39.900 38.460 -0.260 0.000 1.201 98 Y HN 0.409 nan 8.280 nan 0.000 0.458 99 I N 3.860 124.175 120.570 -0.426 0.000 2.362 99 I HA 0.338 4.507 4.170 -0.002 0.000 0.289 99 I C -0.829 175.002 176.117 -0.477 0.000 0.994 99 I CA -0.539 60.490 61.300 -0.452 0.000 1.158 99 I CB 1.034 38.758 38.000 -0.460 0.000 1.315 99 I HN 0.696 nan 8.210 nan 0.000 0.451 100 H N 3.702 122.742 119.070 -0.050 0.000 2.569 100 H HA 0.871 5.426 4.556 -0.002 0.000 0.357 100 H C 0.246 175.571 175.328 -0.005 0.000 1.153 100 H CA -0.720 55.288 56.048 -0.067 0.000 1.193 100 H CB 2.222 32.034 29.762 0.084 0.000 1.602 100 H HN 0.779 nan 8.280 nan 0.000 0.523 101 G N 0.154 108.990 108.800 0.060 0.000 2.428 101 G HA2 0.122 4.081 3.960 -0.002 0.000 0.305 101 G HA3 0.122 4.081 3.960 -0.002 0.000 0.305 101 G C -1.807 173.142 174.900 0.082 0.000 1.260 101 G CA -0.836 44.352 45.100 0.146 0.000 0.853 101 G HN 0.637 nan 8.290 nan 0.000 0.480 102 H N 0.864 119.918 119.070 -0.027 0.000 2.481 102 H HA 0.375 4.929 4.556 -0.002 0.000 0.333 102 H C -0.736 174.541 175.328 -0.084 0.000 1.066 102 H CA -0.686 55.360 56.048 -0.003 0.000 1.209 102 H CB 2.096 31.868 29.762 0.017 0.000 1.445 102 H HN 0.295 nan 8.280 nan 0.000 0.488 103 N N 4.435 123.176 118.700 0.068 0.000 2.589 103 N HA 0.164 4.903 4.740 -0.002 0.000 0.232 103 N C -0.683 174.912 175.510 0.142 0.000 1.015 103 N CA -0.380 52.696 53.050 0.043 0.000 0.931 103 N CB 0.119 38.700 38.487 0.156 0.000 1.150 103 N HN 0.510 nan 8.380 nan 0.000 0.512 104 I N 4.057 124.709 120.570 0.136 0.000 2.337 104 I HA 0.095 4.264 4.170 -0.002 0.000 0.291 104 I C 1.503 177.737 176.117 0.195 0.000 1.046 104 I CA -0.523 60.872 61.300 0.159 0.000 1.324 104 I CB 0.977 39.058 38.000 0.135 0.000 1.409 104 I HN 0.143 nan 8.210 nan 0.000 0.494 105 K N 4.285 124.780 120.400 0.159 0.000 2.103 105 K HA -0.028 4.290 4.320 -0.002 0.000 0.204 105 K C 0.076 176.738 176.600 0.104 0.000 1.052 105 K CA 0.957 57.326 56.287 0.137 0.000 0.945 105 K CB -0.439 32.124 32.500 0.104 0.000 0.722 105 K HN 0.855 nan 8.250 nan 0.000 0.443 106 D N -1.066 119.393 120.400 0.098 0.000 2.779 106 D HA 0.156 4.795 4.640 -0.002 0.000 0.331 106 D C -1.144 175.215 176.300 0.097 0.000 1.331 106 D CA -0.836 53.213 54.000 0.080 0.000 0.866 106 D CB 0.414 41.244 40.800 0.050 0.000 1.409 106 D HN -0.094 nan 8.370 nan 0.000 0.486 107 D N 0.000 120.457 120.400 0.095 0.000 6.856 107 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 107 D CA 0.000 54.061 54.000 0.102 0.000 0.868 107 D CB 0.000 40.886 40.800 0.143 0.000 0.688 107 D HN 0.000 nan 8.370 nan 0.000 0.683