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 3jtt_1_H DATA FIRST_RESID 1 DATA SEQUENCE MIQRTPKIQV YSRHPPENGK PNFLNcYVSG FHPSDIEVDL LKNGEKMGKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPNEKDEYA cRVNHVTLSG PRTVKWDRDM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 I N 0.501 121.070 120.570 -0.001 0.000 2.365 2 I HA 0.473 4.643 4.170 -0.000 0.000 0.291 2 I C -0.640 175.509 176.117 0.053 0.000 1.004 2 I CA -0.341 60.969 61.300 0.017 0.000 1.311 2 I CB 1.165 39.162 38.000 -0.005 0.000 1.401 2 I HN 0.672 nan 8.210 nan 0.000 0.491 3 Q N 6.432 126.294 119.800 0.104 0.000 2.316 3 Q HA 0.524 4.864 4.340 -0.000 0.000 0.264 3 Q C -0.999 175.123 176.000 0.204 0.000 0.987 3 Q CA -0.897 55.024 55.803 0.198 0.000 0.852 3 Q CB 2.568 31.429 28.738 0.206 0.000 1.287 3 Q HN 0.618 nan 8.270 nan 0.000 0.448 4 R N 1.113 121.768 120.500 0.259 0.000 2.486 4 R HA 0.403 4.743 4.340 -0.000 0.000 0.286 4 R C -0.047 176.343 176.300 0.150 0.000 0.999 4 R CA -0.482 55.728 56.100 0.184 0.000 0.993 4 R CB 1.397 31.799 30.300 0.170 0.000 1.084 4 R HN 0.484 nan 8.270 nan 0.000 0.487 5 T N 3.678 118.289 114.554 0.096 0.000 2.899 5 T HA 0.241 4.591 4.350 -0.000 0.000 0.295 5 T C -2.278 172.438 174.700 0.026 0.000 1.033 5 T CA -1.184 60.941 62.100 0.042 0.000 1.084 5 T CB 0.926 69.826 68.868 0.053 0.000 0.979 5 T HN 0.296 nan 8.240 nan 0.000 0.532 6 P HA 0.401 nan 4.420 nan 0.000 0.293 6 P C -1.019 176.288 177.300 0.012 0.000 1.300 6 P CA -0.676 62.402 63.100 -0.036 0.000 0.792 6 P CB 0.547 32.078 31.700 -0.283 0.000 0.925 7 K N 3.221 123.661 120.400 0.067 0.000 2.205 7 K HA 0.527 4.847 4.320 -0.000 0.000 0.279 7 K C -0.034 176.588 176.600 0.036 0.000 1.027 7 K CA -0.308 56.011 56.287 0.052 0.000 0.932 7 K CB 0.717 33.257 32.500 0.067 0.000 1.032 7 K HN 0.421 nan 8.250 nan 0.000 0.466 8 I N 2.113 122.716 120.570 0.056 0.000 2.509 8 I HA 0.274 4.444 4.170 -0.000 0.000 0.293 8 I C -0.571 175.639 176.117 0.155 0.000 1.020 8 I CA -0.853 60.494 61.300 0.078 0.000 1.088 8 I CB 1.965 39.991 38.000 0.044 0.000 1.267 8 I HN 0.407 nan 8.210 nan 0.000 0.430 9 Q N 4.728 124.677 119.800 0.249 0.000 2.285 9 Q HA 0.562 4.901 4.340 -0.000 0.000 0.269 9 Q C -1.528 174.724 176.000 0.420 0.000 1.030 9 Q CA -0.773 55.238 55.803 0.347 0.000 0.788 9 Q CB 3.567 32.553 28.738 0.414 0.000 1.266 9 Q HN 0.434 nan 8.270 nan 0.000 0.438 10 V N 3.550 123.694 119.914 0.383 0.000 2.417 10 V HA 0.648 4.768 4.120 -0.000 0.000 0.291 10 V C -0.887 175.500 176.094 0.487 0.000 1.024 10 V CA -0.631 61.842 62.300 0.289 0.000 0.861 10 V CB 0.081 32.047 31.823 0.239 0.000 0.985 10 V HN 0.765 nan 8.190 nan 0.000 0.436 11 Y N 1.645 121.988 120.300 0.072 0.000 2.788 11 Y HA 0.791 5.341 4.550 -0.000 0.000 0.335 11 Y C -0.389 175.442 175.900 -0.115 0.000 1.287 11 Y CA -1.286 56.901 58.100 0.144 0.000 1.068 11 Y CB 0.961 39.530 38.460 0.182 0.000 1.340 11 Y HN 0.534 nan 8.280 nan 0.000 0.449 12 S N 0.524 116.337 115.700 0.188 0.000 2.549 12 S HA 0.468 4.938 4.470 -0.000 0.000 0.297 12 S C 0.660 175.360 174.600 0.166 0.000 1.115 12 S CA -0.647 57.594 58.200 0.068 0.000 1.059 12 S CB 2.345 65.713 63.200 0.280 0.000 1.046 12 S HN 1.004 nan 8.310 nan 0.000 0.506 13 R N 0.820 121.363 120.500 0.072 0.000 2.083 13 R HA -0.095 4.245 4.340 -0.000 0.000 0.237 13 R C 0.193 176.367 176.300 -0.208 0.000 1.137 13 R CA 1.420 57.464 56.100 -0.094 0.000 0.951 13 R CB -0.215 29.975 30.300 -0.184 0.000 0.851 13 R HN 0.783 nan 8.270 nan 0.000 0.434 14 H N -0.737 118.437 119.070 0.173 0.000 2.676 14 H HA 0.329 4.885 4.556 -0.000 0.000 0.352 14 H C -2.298 173.133 175.328 0.172 0.000 1.193 14 H CA -2.675 53.458 56.048 0.142 0.000 1.243 14 H CB 1.093 30.923 29.762 0.114 0.000 1.751 14 H HN 0.034 nan 8.280 nan 0.000 0.567 15 P HA -0.000 nan 4.420 nan 0.000 0.263 15 P C -2.279 175.159 177.300 0.230 0.000 1.195 15 P CA -0.698 62.535 63.100 0.222 0.000 0.762 15 P CB -0.293 31.499 31.700 0.154 0.000 0.799 16 P HA 0.032 nan 4.420 nan 0.000 0.265 16 P C -0.500 176.898 177.300 0.163 0.000 1.193 16 P CA 0.564 63.845 63.100 0.301 0.000 0.765 16 P CB 0.787 32.755 31.700 0.446 0.000 0.823 17 E N 2.642 122.903 120.200 0.103 0.000 2.294 17 E HA 0.129 4.479 4.350 -0.000 0.000 0.272 17 E C -0.775 175.839 176.600 0.023 0.000 0.896 17 E CA -0.717 55.715 56.400 0.053 0.000 0.802 17 E CB 0.749 30.469 29.700 0.033 0.000 1.267 17 E HN 0.250 nan 8.360 nan 0.000 0.406 18 N N 2.617 121.336 118.700 0.032 0.000 2.332 18 N HA 0.016 4.756 4.740 -0.000 0.000 0.274 18 N C 0.854 176.363 175.510 -0.002 0.000 1.351 18 N CA 1.831 54.895 53.050 0.023 0.000 0.875 18 N CB 0.800 39.304 38.487 0.029 0.000 1.140 18 N HN 0.910 nan 8.380 nan 0.000 0.489 19 G N 1.332 110.119 108.800 -0.021 0.000 2.176 19 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.232 19 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.232 19 G C 0.182 175.048 174.900 -0.057 0.000 0.986 19 G CA 0.198 45.279 45.100 -0.032 0.000 0.643 19 G HN 0.631 nan 8.290 nan 0.000 0.522 20 K N 1.316 121.671 120.400 -0.075 0.000 2.235 20 K HA 0.588 4.908 4.320 -0.000 0.000 0.266 20 K C -2.458 174.052 176.600 -0.149 0.000 0.980 20 K CA -2.259 53.976 56.287 -0.087 0.000 0.849 20 K CB 1.658 34.123 32.500 -0.058 0.000 1.098 20 K HN -0.035 nan 8.250 nan 0.000 0.445 21 P HA 0.040 nan 4.420 nan 0.000 0.266 21 P C -0.978 176.224 177.300 -0.163 0.000 1.193 21 P CA 0.002 62.992 63.100 -0.184 0.000 0.770 21 P CB 0.552 32.178 31.700 -0.123 0.000 0.836 22 N N 0.982 119.543 118.700 -0.233 0.000 3.364 22 N HA 0.460 5.200 4.740 -0.000 0.000 0.294 22 N C -1.920 173.599 175.510 0.015 0.000 1.562 22 N CA -0.519 52.525 53.050 -0.009 0.000 0.862 22 N CB 0.749 39.196 38.487 -0.066 0.000 1.691 22 N HN 0.083 nan 8.380 nan 0.000 0.572 23 F N 0.953 121.069 119.950 0.277 0.000 2.493 23 F HA 0.489 5.016 4.527 -0.000 0.000 0.329 23 F C -0.082 175.715 175.800 -0.005 0.000 1.126 23 F CA -0.772 57.347 58.000 0.198 0.000 0.937 23 F CB 1.572 40.621 39.000 0.081 0.000 1.146 23 F HN 0.228 nan 8.300 nan 0.000 0.442 24 L N 5.327 126.380 121.223 -0.282 0.000 2.281 24 L HA 0.445 4.785 4.340 -0.000 0.000 0.285 24 L C -0.748 175.855 176.870 -0.445 0.000 1.074 24 L CA -0.034 54.244 54.840 -0.937 0.000 0.817 24 L CB 0.018 41.127 42.059 -1.584 0.000 1.168 24 L HN 0.451 nan 8.230 nan 0.000 0.434 25 N N 3.635 122.013 118.700 -0.536 0.000 2.361 25 N HA 0.417 5.156 4.740 -0.000 0.000 0.302 25 N C -1.379 173.876 175.510 -0.425 0.000 1.074 25 N CA -0.351 52.418 53.050 -0.468 0.000 0.850 25 N CB 1.824 39.813 38.487 -0.830 0.000 1.228 25 N HN 0.603 nan 8.380 nan 0.000 0.491 26 c N 3.546 122.078 118.600 -0.113 0.000 2.344 26 c HA 0.417 4.987 4.570 -0.000 0.000 0.326 26 c C -1.124 173.114 174.090 0.245 0.000 1.201 26 c CA -0.780 55.571 56.329 0.036 0.000 1.410 26 c CB -1.269 41.255 42.510 0.023 0.000 2.070 26 c HN 0.681 nan 8.230 nan 0.000 0.445 27 Y N 6.911 127.322 120.300 0.184 0.000 2.385 27 Y HA 0.574 5.124 4.550 -0.000 0.000 0.341 27 Y C -0.048 176.005 175.900 0.254 0.000 0.965 27 Y CA -0.558 57.708 58.100 0.277 0.000 1.180 27 Y CB 1.115 39.801 38.460 0.376 0.000 1.139 27 Y HN 0.678 nan 8.280 nan 0.000 0.502 28 V N 3.540 123.405 119.914 -0.081 0.000 2.513 28 V HA 0.961 5.081 4.120 -0.000 0.000 0.299 28 V C -0.519 175.568 176.094 -0.012 0.000 1.035 28 V CA -0.209 62.048 62.300 -0.072 0.000 0.889 28 V CB 0.990 32.771 31.823 -0.070 0.000 0.988 28 V HN 0.859 nan 8.190 nan 0.000 0.440 29 S N 1.516 117.283 115.700 0.112 0.000 2.587 29 S HA 0.800 5.270 4.470 -0.000 0.000 0.269 29 S C 0.477 175.211 174.600 0.224 0.000 1.154 29 S CA 0.146 58.441 58.200 0.159 0.000 0.824 29 S CB 1.084 64.195 63.200 -0.149 0.000 1.118 29 S HN 2.675 nan 8.310 nan 0.000 0.462 30 G N 0.319 109.170 108.800 0.085 0.000 2.143 30 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.248 30 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.248 30 G C -0.241 174.721 174.900 0.104 0.000 0.991 30 G CA 0.537 45.679 45.100 0.070 0.000 0.689 30 G HN 1.788 nan 8.290 nan 0.000 0.522 31 F N -0.661 119.328 119.950 0.065 0.000 2.483 31 F HA 0.915 5.442 4.527 -0.000 0.000 0.329 31 F C -0.026 175.924 175.800 0.250 0.000 1.064 31 F CA -1.911 56.088 58.000 -0.002 0.000 0.986 31 F CB 1.514 40.337 39.000 -0.295 0.000 1.218 31 F HN 0.178 nan 8.300 nan 0.000 0.484 32 H N 1.020 120.293 119.070 0.338 0.000 3.086 32 H HA 0.373 4.929 4.556 -0.000 0.000 0.353 32 H C -3.060 172.581 175.328 0.521 0.000 1.134 32 H CA -1.652 54.658 56.048 0.436 0.000 1.248 32 H CB 3.053 32.947 29.762 0.219 0.000 1.878 32 H HN 0.410 nan 8.280 nan 0.000 0.527 33 P HA 0.074 nan 4.420 nan 0.000 0.307 33 P C 0.720 178.102 177.300 0.136 0.000 1.306 33 P CA 0.101 63.208 63.100 0.011 0.000 0.742 33 P CB 0.709 32.417 31.700 0.015 0.000 1.349 34 S N -2.816 112.659 115.700 -0.375 0.000 2.446 34 S HA 0.001 4.471 4.470 -0.000 0.000 0.225 34 S C 0.343 174.913 174.600 -0.049 0.000 1.016 34 S CA 0.384 58.228 58.200 -0.593 0.000 0.943 34 S CB -1.123 61.248 63.200 -1.382 0.000 0.786 34 S HN 0.275 nan 8.310 nan 0.000 0.508 35 D N 1.436 121.795 120.400 -0.068 0.000 2.493 35 D HA 0.488 5.128 4.640 -0.000 0.000 0.240 35 D C -0.540 175.758 176.300 -0.004 0.000 1.142 35 D CA 0.793 54.761 54.000 -0.053 0.000 0.872 35 D CB 0.394 41.139 40.800 -0.091 0.000 1.173 35 D HN 0.395 nan 8.370 nan 0.000 0.467 36 I N 1.019 121.559 120.570 -0.050 0.000 2.828 36 I HA 0.146 4.316 4.170 -0.000 0.000 0.295 36 I C -1.285 174.742 176.117 -0.150 0.000 1.459 36 I CA -0.633 60.602 61.300 -0.109 0.000 1.015 36 I CB 1.751 39.577 38.000 -0.290 0.000 1.345 36 I HN 0.152 nan 8.210 nan 0.000 0.449 37 E N 5.417 125.509 120.200 -0.179 0.000 2.113 37 E HA 0.532 4.882 4.350 -0.000 0.000 0.273 37 E C -1.516 174.898 176.600 -0.310 0.000 0.924 37 E CA -0.556 55.725 56.400 -0.198 0.000 0.764 37 E CB 2.192 31.811 29.700 -0.134 0.000 1.104 37 E HN 0.259 nan 8.360 nan 0.000 0.406 38 V N 3.878 123.498 119.914 -0.490 0.000 2.588 38 V HA 0.397 4.517 4.120 -0.000 0.000 0.304 38 V C -0.486 175.328 176.094 -0.467 0.000 1.042 38 V CA -0.822 61.081 62.300 -0.662 0.000 0.877 38 V CB 2.095 33.062 31.823 -1.427 0.000 0.996 38 V HN 0.630 nan 8.190 nan 0.000 0.425 39 D N 3.118 123.353 120.400 -0.275 0.000 2.934 39 D HA 0.491 5.131 4.640 -0.000 0.000 0.230 39 D C -1.253 174.990 176.300 -0.095 0.000 1.204 39 D CA -0.446 53.469 54.000 -0.143 0.000 0.873 39 D CB 2.789 43.533 40.800 -0.094 0.000 1.645 39 D HN 0.173 nan 8.370 nan 0.000 0.502 40 L N 1.653 122.844 121.223 -0.054 0.000 2.334 40 L HA 0.491 4.830 4.340 -0.000 0.000 0.277 40 L C -0.136 176.738 176.870 0.006 0.000 1.075 40 L CA -0.345 54.475 54.840 -0.034 0.000 0.804 40 L CB 0.847 42.875 42.059 -0.052 0.000 1.174 40 L HN 0.254 nan 8.230 nan 0.000 0.438 41 L N 3.528 124.774 121.223 0.039 0.000 2.356 41 L HA 0.486 4.826 4.340 -0.000 0.000 0.277 41 L C -0.073 176.839 176.870 0.071 0.000 0.996 41 L CA -0.632 54.233 54.840 0.043 0.000 0.822 41 L CB 1.805 43.875 42.059 0.018 0.000 1.256 41 L HN 0.533 nan 8.230 nan 0.000 0.413 42 K N 4.729 125.141 120.400 0.020 0.000 2.347 42 K HA 0.247 4.567 4.320 -0.000 0.000 0.262 42 K C -0.454 176.052 176.600 -0.157 0.000 1.052 42 K CA -0.365 55.834 56.287 -0.147 0.000 0.946 42 K CB 0.356 32.855 32.500 -0.002 0.000 1.220 42 K HN 0.636 nan 8.250 nan 0.000 0.450 43 N N 3.419 121.998 118.700 -0.201 0.000 2.708 43 N HA -0.183 4.557 4.740 -0.000 0.000 0.255 43 N C 0.496 175.972 175.510 -0.058 0.000 1.046 43 N CA 1.218 54.200 53.050 -0.114 0.000 0.715 43 N CB -1.346 37.079 38.487 -0.103 0.000 0.895 43 N HN 1.089 nan 8.380 nan 0.000 0.545 44 G N -0.904 107.872 108.800 -0.040 0.000 2.196 44 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.268 44 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.268 44 G C -0.014 174.876 174.900 -0.017 0.000 0.975 44 G CA 1.101 46.188 45.100 -0.020 0.000 0.648 44 G HN 0.619 nan 8.290 nan 0.000 0.538 45 E N 0.316 120.504 120.200 -0.021 0.000 2.174 45 E HA 0.538 4.888 4.350 -0.000 0.000 0.282 45 E C 0.491 177.089 176.600 -0.002 0.000 0.992 45 E CA -0.786 55.607 56.400 -0.011 0.000 0.803 45 E CB 0.565 30.258 29.700 -0.012 0.000 1.090 45 E HN 0.268 nan 8.360 nan 0.000 0.396 46 K N 4.312 124.710 120.400 -0.003 0.000 2.466 46 K HA -0.036 4.284 4.320 -0.000 0.000 0.278 46 K C -0.067 176.538 176.600 0.009 0.000 1.048 46 K CA 0.232 56.518 56.287 -0.002 0.000 1.088 46 K CB 0.336 32.832 32.500 -0.007 0.000 0.884 46 K HN 0.609 nan 8.250 nan 0.000 0.478 47 M N 3.462 123.071 119.600 0.015 0.000 2.247 47 M HA 0.137 4.617 4.480 -0.000 0.000 0.326 47 M C 1.316 177.628 176.300 0.020 0.000 1.134 47 M CA 0.431 55.749 55.300 0.030 0.000 1.136 47 M CB 1.337 33.964 32.600 0.044 0.000 1.454 47 M HN 0.842 nan 8.290 nan 0.000 0.467 48 G N 2.071 110.886 108.800 0.024 0.000 2.484 48 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.215 48 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.215 48 G C -0.181 174.723 174.900 0.006 0.000 1.219 48 G CA 0.663 45.772 45.100 0.015 0.000 0.791 48 G HN 0.616 nan 8.290 nan 0.000 0.550 49 K N 0.407 120.807 120.400 0.000 0.000 2.540 49 K HA 0.521 4.841 4.320 -0.000 0.000 0.218 49 K C -1.308 175.273 176.600 -0.032 0.000 1.017 49 K CA -0.366 55.914 56.287 -0.012 0.000 1.029 49 K CB 2.462 34.957 32.500 -0.009 0.000 1.348 49 K HN 0.025 nan 8.250 nan 0.000 0.508 50 V N 2.513 122.409 119.914 -0.030 0.000 2.427 50 V HA 0.256 4.376 4.120 -0.000 0.000 0.286 50 V C 0.099 176.123 176.094 -0.117 0.000 1.034 50 V CA -0.542 61.727 62.300 -0.053 0.000 0.893 50 V CB 1.369 33.211 31.823 0.032 0.000 0.982 50 V HN 0.618 nan 8.190 nan 0.000 0.452 51 E N 2.895 122.879 120.200 -0.360 0.000 2.299 51 E HA 0.702 5.052 4.350 -0.000 0.000 0.260 51 E C -1.371 174.861 176.600 -0.613 0.000 0.944 51 E CA -0.819 55.267 56.400 -0.524 0.000 0.815 51 E CB 2.485 31.783 29.700 -0.671 0.000 1.252 51 E HN 0.969 nan 8.360 nan 0.000 0.418 52 H N -2.440 116.350 119.070 -0.468 0.000 2.961 52 H HA 0.423 4.979 4.556 -0.000 0.000 0.371 52 H C -0.639 174.623 175.328 -0.110 0.000 1.190 52 H CA -0.997 54.776 56.048 -0.458 0.000 1.138 52 H CB 0.848 29.887 29.762 -1.206 0.000 1.816 52 H HN 0.432 nan 8.280 nan 0.000 0.551 53 S N 0.725 116.522 115.700 0.162 0.000 2.606 53 S HA 0.096 4.566 4.470 -0.000 0.000 0.257 53 S C -0.286 174.402 174.600 0.147 0.000 1.327 53 S CA -0.628 57.660 58.200 0.147 0.000 0.984 53 S CB 0.325 63.630 63.200 0.174 0.000 0.941 53 S HN 0.696 nan 8.310 nan 0.000 0.576 54 D N 0.714 121.165 120.400 0.084 0.000 2.304 54 D HA 0.228 4.868 4.640 -0.000 0.000 0.250 54 D C 0.053 176.380 176.300 0.046 0.000 1.107 54 D CA -0.462 53.578 54.000 0.066 0.000 0.885 54 D CB 0.654 41.469 40.800 0.025 0.000 1.192 54 D HN 0.441 nan 8.370 nan 0.000 0.436 55 L N 2.127 123.379 121.223 0.048 0.000 2.667 55 L HA -0.007 4.333 4.340 -0.000 0.000 0.278 55 L C 0.103 176.949 176.870 -0.040 0.000 1.217 55 L CA 1.038 55.885 54.840 0.013 0.000 0.935 55 L CB -0.070 41.995 42.059 0.010 0.000 1.193 55 L HN 0.290 nan 8.230 nan 0.000 0.493 56 S N 4.393 119.976 115.700 -0.194 0.000 2.564 56 S HA 0.811 5.280 4.470 -0.000 0.000 0.274 56 S C -0.837 173.444 174.600 -0.532 0.000 1.124 56 S CA -0.696 57.234 58.200 -0.450 0.000 0.869 56 S CB 0.783 63.603 63.200 -0.633 0.000 1.105 56 S HN 0.482 nan 8.310 nan 0.000 0.472 57 F N 0.594 120.377 119.950 -0.279 0.000 2.618 57 F HA 0.899 5.426 4.527 -0.000 0.000 0.332 57 F C 0.148 175.946 175.800 -0.003 0.000 1.061 57 F CA -0.907 56.950 58.000 -0.237 0.000 0.974 57 F CB 0.877 39.659 39.000 -0.363 0.000 1.310 57 F HN 0.420 nan 8.300 nan 0.000 0.491 58 S N 0.001 115.879 115.700 0.296 0.000 2.719 58 S HA 0.267 4.736 4.470 -0.000 0.000 0.285 58 S C 0.979 175.571 174.600 -0.014 0.000 1.137 58 S CA -0.802 57.500 58.200 0.171 0.000 1.012 58 S CB 1.381 64.659 63.200 0.130 0.000 1.134 58 S HN 0.805 nan 8.310 nan 0.000 0.544 59 K N 0.912 121.239 120.400 -0.123 0.000 2.152 59 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 59 K C 0.689 176.986 176.600 -0.505 0.000 1.048 59 K CA 1.925 58.038 56.287 -0.289 0.000 0.933 59 K CB -0.254 32.136 32.500 -0.182 0.000 0.721 59 K HN 0.661 nan 8.250 nan 0.000 0.447 60 D N -2.076 118.132 120.400 -0.320 0.000 2.342 60 D HA -0.076 4.564 4.640 -0.000 0.000 0.221 60 D C -0.341 175.862 176.300 -0.161 0.000 1.101 60 D CA -0.118 53.718 54.000 -0.273 0.000 0.837 60 D CB -0.542 40.207 40.800 -0.085 0.000 0.938 60 D HN 0.480 nan 8.370 nan 0.000 0.508 61 W N 0.074 121.313 121.300 -0.103 0.000 1.828 61 W HA -0.269 4.391 4.660 -0.000 0.000 0.253 61 W C 0.163 176.451 176.519 -0.385 0.000 1.019 61 W CA 0.336 57.490 57.345 -0.319 0.000 0.447 61 W CB -2.508 26.733 29.460 -0.366 0.000 2.033 61 W HN 0.190 nan 8.180 nan 0.000 1.268 62 S N 0.509 116.167 115.700 -0.069 0.000 2.565 62 S HA 0.667 5.136 4.470 -0.000 0.000 0.274 62 S C -0.234 174.199 174.600 -0.279 0.000 1.309 62 S CA -0.726 57.385 58.200 -0.150 0.000 1.043 62 S CB 0.889 64.067 63.200 -0.038 0.000 0.939 62 S HN 0.087 nan 8.310 nan 0.000 0.504 63 F N 1.832 121.559 119.950 -0.371 0.000 2.382 63 F HA 0.517 5.044 4.527 -0.000 0.000 0.331 63 F C 0.186 175.646 175.800 -0.566 0.000 1.121 63 F CA -0.579 57.093 58.000 -0.547 0.000 1.183 63 F CB 0.795 39.320 39.000 -0.791 0.000 1.207 63 F HN 0.756 nan 8.300 nan 0.000 0.555 64 Y N 0.140 120.449 120.300 0.015 0.000 2.504 64 Y HA 0.819 5.369 4.550 -0.000 0.000 0.344 64 Y C -2.002 174.050 175.900 0.253 0.000 1.023 64 Y CA -1.825 56.341 58.100 0.111 0.000 1.020 64 Y CB 0.928 39.436 38.460 0.080 0.000 1.282 64 Y HN 0.472 nan 8.280 nan 0.000 0.454 65 L N 4.016 125.521 121.223 0.471 0.000 2.409 65 L HA 0.577 4.917 4.340 -0.000 0.000 0.262 65 L C -1.585 175.565 176.870 0.467 0.000 0.992 65 L CA -1.183 53.895 54.840 0.396 0.000 0.817 65 L CB 2.616 44.873 42.059 0.329 0.000 1.350 65 L HN 0.749 nan 8.230 nan 0.000 0.411 66 L N 2.063 123.525 121.223 0.397 0.000 2.298 66 L HA 0.497 4.837 4.340 -0.000 0.000 0.284 66 L C -1.416 175.646 176.870 0.320 0.000 1.013 66 L CA 0.047 55.143 54.840 0.427 0.000 0.824 66 L CB 0.766 43.032 42.059 0.345 0.000 1.221 66 L HN 0.260 nan 8.230 nan 0.000 0.418 67 Y N 5.774 126.236 120.300 0.269 0.000 2.328 67 Y HA 0.548 5.098 4.550 -0.000 0.000 0.337 67 Y C -0.564 175.435 175.900 0.166 0.000 1.008 67 Y CA -0.152 58.055 58.100 0.178 0.000 1.129 67 Y CB 0.983 39.481 38.460 0.064 0.000 1.185 67 Y HN 0.577 nan 8.280 nan 0.000 0.476 68 Y N -0.138 120.230 120.300 0.114 0.000 2.553 68 Y HA 0.854 5.404 4.550 -0.000 0.000 0.347 68 Y C -0.655 175.313 175.900 0.113 0.000 1.019 68 Y CA -1.343 56.794 58.100 0.062 0.000 1.032 68 Y CB 1.862 40.345 38.460 0.039 0.000 1.284 68 Y HN 0.496 nan 8.280 nan 0.000 0.466 69 T N 0.556 115.215 114.554 0.176 0.000 2.816 69 T HA 0.328 4.678 4.350 -0.000 0.000 0.299 69 T C -1.731 172.987 174.700 0.029 0.000 1.230 69 T CA -0.734 61.420 62.100 0.090 0.000 1.007 69 T CB 1.785 70.639 68.868 -0.023 0.000 1.289 69 T HN 0.827 nan 8.240 nan 0.000 0.508 70 E N 1.094 121.213 120.200 -0.135 0.000 2.259 70 E HA 0.565 4.915 4.350 -0.000 0.000 0.281 70 E C -1.042 175.515 176.600 -0.072 0.000 1.027 70 E CA -0.447 55.726 56.400 -0.377 0.000 0.838 70 E CB 0.468 29.937 29.700 -0.384 0.000 1.066 70 E HN 0.409 nan 8.360 nan 0.000 0.401 71 F N 0.285 120.015 119.950 -0.367 0.000 2.686 71 F HA 0.580 5.107 4.527 -0.000 0.000 0.311 71 F C -1.455 174.204 175.800 -0.234 0.000 1.128 71 F CA -1.076 56.752 58.000 -0.287 0.000 0.946 71 F CB 1.469 40.187 39.000 -0.470 0.000 1.336 71 F HN 0.118 nan 8.300 nan 0.000 0.457 72 T N 3.231 117.486 114.554 -0.498 0.000 2.906 72 T HA 0.492 4.842 4.350 -0.000 0.000 0.302 72 T C -3.008 171.496 174.700 -0.326 0.000 1.002 72 T CA -1.160 60.634 62.100 -0.510 0.000 0.988 72 T CB 1.516 70.258 68.868 -0.211 0.000 0.972 72 T HN 0.377 nan 8.240 nan 0.000 0.447 73 P HA 0.319 nan 4.420 nan 0.000 0.276 73 P C -0.801 176.563 177.300 0.106 0.000 1.253 73 P CA -0.561 62.564 63.100 0.041 0.000 0.766 73 P CB 0.213 31.992 31.700 0.131 0.000 0.845 74 N N 0.143 118.961 118.700 0.195 0.000 2.295 74 N HA 0.144 4.884 4.740 -0.000 0.000 0.293 74 N C 0.678 176.267 175.510 0.133 0.000 1.040 74 N CA -0.839 52.283 53.050 0.120 0.000 0.840 74 N CB 1.146 39.687 38.487 0.090 0.000 1.468 74 N HN 0.136 nan 8.380 nan 0.000 0.478 75 E N 1.248 121.501 120.200 0.090 0.000 2.172 75 E HA -0.351 3.999 4.350 -0.000 0.000 0.213 75 E C 0.928 177.571 176.600 0.072 0.000 1.051 75 E CA 2.303 58.747 56.400 0.074 0.000 0.860 75 E CB 0.066 29.792 29.700 0.043 0.000 0.755 75 E HN 0.844 nan 8.360 nan 0.000 0.462 76 K N 0.231 120.667 120.400 0.060 0.000 2.365 76 K HA 0.008 4.328 4.320 -0.000 0.000 0.197 76 K C 0.110 176.727 176.600 0.028 0.000 1.042 76 K CA 0.409 56.718 56.287 0.036 0.000 0.987 76 K CB 0.230 32.743 32.500 0.022 0.000 0.779 76 K HN -0.122 nan 8.250 nan 0.000 0.484 77 D N 2.422 122.852 120.400 0.051 0.000 2.264 77 D HA 0.162 4.802 4.640 -0.000 0.000 0.249 77 D C -0.822 175.458 176.300 -0.034 0.000 1.070 77 D CA -0.141 53.840 54.000 -0.032 0.000 0.912 77 D CB 1.249 42.017 40.800 -0.054 0.000 1.193 77 D HN 0.154 nan 8.370 nan 0.000 0.427 78 E N 1.124 121.215 120.200 -0.182 0.000 2.187 78 E HA 0.423 4.773 4.350 -0.000 0.000 0.268 78 E C -0.925 175.544 176.600 -0.219 0.000 0.896 78 E CA -0.747 55.615 56.400 -0.064 0.000 0.766 78 E CB 1.527 31.216 29.700 -0.019 0.000 1.142 78 E HN 0.335 nan 8.360 nan 0.000 0.408 79 Y N 0.843 121.306 120.300 0.272 0.000 2.509 79 Y HA 0.756 5.306 4.550 -0.000 0.000 0.341 79 Y C 0.080 176.092 175.900 0.187 0.000 1.038 79 Y CA -0.827 57.395 58.100 0.205 0.000 1.089 79 Y CB 2.291 40.855 38.460 0.174 0.000 1.241 79 Y HN 0.646 nan 8.280 nan 0.000 0.468 80 A N 0.506 123.467 122.820 0.235 0.000 2.610 80 A HA 0.639 4.958 4.320 -0.000 0.000 0.291 80 A C -1.876 175.751 177.584 0.070 0.000 1.086 80 A CA -0.767 51.363 52.037 0.155 0.000 0.677 80 A CB 1.028 20.092 19.000 0.107 0.000 1.278 80 A HN 0.853 nan 8.150 nan 0.000 0.414 81 c N 0.800 119.428 118.600 0.047 0.000 2.351 81 c HA 0.833 5.403 4.570 -0.000 0.000 0.326 81 c C 0.092 174.168 174.090 -0.023 0.000 1.272 81 c CA -0.449 55.875 56.329 -0.008 0.000 1.650 81 c CB 0.322 42.825 42.510 -0.012 0.000 2.257 81 c HN 0.861 nan 8.230 nan 0.000 0.505 82 R N 4.737 125.202 120.500 -0.059 0.000 2.310 82 R HA 0.726 5.066 4.340 -0.000 0.000 0.324 82 R C -1.545 174.686 176.300 -0.116 0.000 0.955 82 R CA -0.309 55.751 56.100 -0.066 0.000 0.830 82 R CB 1.235 31.503 30.300 -0.054 0.000 1.154 82 R HN 0.693 nan 8.270 nan 0.000 0.458 83 V N 4.375 124.225 119.914 -0.107 0.000 2.555 83 V HA 0.423 4.543 4.120 -0.000 0.000 0.302 83 V C -0.377 175.653 176.094 -0.107 0.000 1.038 83 V CA -0.868 61.343 62.300 -0.149 0.000 0.887 83 V CB 1.862 33.590 31.823 -0.157 0.000 0.991 83 V HN 0.825 nan 8.190 nan 0.000 0.434 84 N N 1.953 120.583 118.700 -0.117 0.000 2.249 84 N HA 0.493 5.233 4.740 -0.000 0.000 0.296 84 N C -1.744 173.747 175.510 -0.032 0.000 1.051 84 N CA -0.519 52.492 53.050 -0.065 0.000 0.815 84 N CB 1.591 40.038 38.487 -0.067 0.000 1.487 84 N HN 0.896 nan 8.380 nan 0.000 0.475 85 H N 2.448 121.451 119.070 -0.111 0.000 3.046 85 H HA 0.087 4.643 4.556 -0.000 0.000 0.361 85 H C 0.226 175.530 175.328 -0.039 0.000 1.235 85 H CA -0.466 55.523 56.048 -0.097 0.000 1.146 85 H CB 2.115 31.802 29.762 -0.126 0.000 1.859 85 H HN 0.370 nan 8.280 nan 0.000 0.548 86 V N 3.335 122.945 119.914 -0.506 0.000 2.453 86 V HA -0.243 3.877 4.120 -0.000 0.000 0.252 86 V C 2.010 178.095 176.094 -0.016 0.000 1.068 86 V CA 3.210 65.370 62.300 -0.233 0.000 1.070 86 V CB -0.656 31.006 31.823 -0.269 0.000 0.664 86 V HN 0.905 nan 8.190 nan 0.000 0.461 87 T N -2.234 112.435 114.554 0.192 0.000 3.148 87 T HA 0.200 4.550 4.350 -0.000 0.000 0.253 87 T C 0.509 175.289 174.700 0.133 0.000 1.134 87 T CA 0.116 62.343 62.100 0.211 0.000 1.051 87 T CB -0.436 68.616 68.868 0.307 0.000 0.959 87 T HN 0.385 nan 8.240 nan 0.000 0.525 88 L N 1.009 122.296 121.223 0.106 0.000 2.322 88 L HA 0.415 4.755 4.340 -0.000 0.000 0.279 88 L C 1.433 178.321 176.870 0.030 0.000 1.036 88 L CA -0.831 54.044 54.840 0.058 0.000 0.807 88 L CB 1.652 43.739 42.059 0.047 0.000 1.226 88 L HN 0.033 nan 8.230 nan 0.000 0.433 89 S N 1.041 116.754 115.700 0.022 0.000 2.359 89 S HA -0.012 4.457 4.470 -0.000 0.000 0.224 89 S C 0.592 175.194 174.600 0.004 0.000 1.035 89 S CA 1.339 59.546 58.200 0.012 0.000 1.018 89 S CB -0.008 63.198 63.200 0.011 0.000 0.876 89 S HN 0.897 nan 8.310 nan 0.000 0.448 90 G N -0.068 108.733 108.800 0.002 0.000 2.600 90 G HA2 0.514 4.474 3.960 -0.000 0.000 0.293 90 G HA3 0.514 4.474 3.960 -0.000 0.000 0.293 90 G C -3.444 171.450 174.900 -0.009 0.000 1.408 90 G CA -1.210 43.886 45.100 -0.006 0.000 0.782 90 G HN -0.115 nan 8.290 nan 0.000 0.482 91 P HA 0.167 nan 4.420 nan 0.000 0.261 91 P C -0.318 176.971 177.300 -0.019 0.000 1.173 91 P CA 0.274 63.358 63.100 -0.026 0.000 0.760 91 P CB 0.443 32.125 31.700 -0.031 0.000 0.783 92 R N 2.178 122.665 120.500 -0.022 0.000 2.393 92 R HA 0.532 4.872 4.340 -0.000 0.000 0.310 92 R C -0.845 175.447 176.300 -0.014 0.000 0.968 92 R CA -0.338 55.755 56.100 -0.012 0.000 0.867 92 R CB 0.841 31.137 30.300 -0.007 0.000 1.124 92 R HN 0.310 nan 8.270 nan 0.000 0.450 93 T N 3.817 118.371 114.554 -0.000 0.000 2.792 93 T HA 0.369 4.719 4.350 -0.000 0.000 0.280 93 T C -1.003 173.714 174.700 0.027 0.000 0.990 93 T CA -0.534 61.571 62.100 0.008 0.000 0.960 93 T CB 1.513 70.386 68.868 0.010 0.000 0.939 93 T HN 0.302 nan 8.240 nan 0.000 0.439 94 V N 4.587 124.526 119.914 0.042 0.000 2.409 94 V HA 0.372 4.492 4.120 -0.000 0.000 0.291 94 V C 0.207 176.364 176.094 0.105 0.000 1.020 94 V CA -1.082 61.260 62.300 0.070 0.000 0.848 94 V CB 1.408 33.280 31.823 0.081 0.000 0.990 94 V HN 0.745 nan 8.190 nan 0.000 0.430 95 K N 3.237 123.703 120.400 0.110 0.000 2.326 95 K HA 0.148 4.468 4.320 -0.000 0.000 0.275 95 K C -0.485 176.252 176.600 0.229 0.000 1.018 95 K CA -0.386 55.990 56.287 0.149 0.000 0.962 95 K CB 1.006 33.566 32.500 0.099 0.000 0.953 95 K HN 0.692 nan 8.250 nan 0.000 0.475 96 W N 4.583 125.937 121.300 0.089 0.000 2.485 96 W HA 0.034 4.693 4.660 -0.000 0.000 0.315 96 W C -0.525 176.062 176.519 0.113 0.000 1.304 96 W CA -0.355 57.052 57.345 0.104 0.000 1.345 96 W CB 0.125 29.652 29.460 0.112 0.000 1.368 96 W HN 0.431 nan 8.180 nan 0.000 0.497 97 D N 4.958 125.258 120.400 -0.167 0.000 2.317 97 D HA 0.182 4.822 4.640 -0.000 0.000 0.234 97 D C 1.037 177.003 176.300 -0.557 0.000 1.112 97 D CA -0.303 53.509 54.000 -0.313 0.000 0.840 97 D CB 0.945 41.691 40.800 -0.090 0.000 1.078 97 D HN 0.538 nan 8.370 nan 0.000 0.486 98 R N 2.214 122.276 120.500 -0.731 0.000 2.377 98 R HA -0.049 4.291 4.340 -0.000 0.000 0.207 98 R C -0.096 176.094 176.300 -0.184 0.000 1.075 98 R CA 0.876 56.618 56.100 -0.597 0.000 1.035 98 R CB 0.192 30.190 30.300 -0.502 0.000 0.857 98 R HN 0.391 nan 8.270 nan 0.000 0.475 99 D N -1.342 118.979 120.400 -0.131 0.000 2.500 99 D HA 0.155 4.795 4.640 -0.000 0.000 0.217 99 D C 0.108 176.410 176.300 0.003 0.000 1.159 99 D CA 0.237 54.214 54.000 -0.038 0.000 0.828 99 D CB 0.599 41.373 40.800 -0.042 0.000 1.039 99 D HN -0.003 nan 8.370 nan 0.000 0.512 100 M N 0.000 119.614 119.600 0.023 0.000 2.572 100 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 100 M CA 0.000 55.341 55.300 0.069 0.000 0.988 100 M CB 0.000 32.636 32.600 0.060 0.000 1.302 100 M HN 0.000 nan 8.290 nan 0.000 0.411