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 2p5w_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PCIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.305 176.300 0.008 0.000 1.140 0 M CA 0.000 55.302 55.300 0.004 0.000 0.988 0 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 1 I N 2.838 123.396 120.570 -0.020 0.000 2.574 1 I HA 0.230 4.400 4.170 0.001 0.000 0.291 1 I C -0.152 175.970 176.117 0.009 0.000 1.131 1 I CA 0.691 61.976 61.300 -0.025 0.000 1.352 1 I CB -1.118 36.834 38.000 -0.079 0.000 1.431 1 I HN 0.466 nan 8.210 nan 0.000 0.543 2 Q N 6.676 126.522 119.800 0.077 0.000 2.301 2 Q HA 0.666 5.007 4.340 0.001 0.000 0.267 2 Q C -0.612 175.494 176.000 0.176 0.000 1.035 2 Q CA -0.900 55.008 55.803 0.175 0.000 0.856 2 Q CB 2.774 31.618 28.738 0.177 0.000 1.337 2 Q HN 0.483 nan 8.270 nan 0.000 0.450 3 R N 0.410 121.065 120.500 0.259 0.000 2.621 3 R HA 0.365 4.706 4.340 0.001 0.000 0.284 3 R C -0.829 175.591 176.300 0.201 0.000 0.998 3 R CA -0.690 55.528 56.100 0.196 0.000 0.895 3 R CB 2.087 32.488 30.300 0.169 0.000 1.195 3 R HN 0.488 nan 8.270 nan 0.000 0.450 4 T N 3.492 118.127 114.554 0.135 0.000 2.919 4 T HA 0.242 4.592 4.350 0.001 0.000 0.302 4 T C -2.068 172.657 174.700 0.041 0.000 1.031 4 T CA -1.455 60.692 62.100 0.079 0.000 1.127 4 T CB 0.564 69.477 68.868 0.076 0.000 0.952 4 T HN 0.312 nan 8.240 nan 0.000 0.540 5 P HA 0.275 nan 4.420 nan 0.000 0.275 5 P C -0.707 176.604 177.300 0.019 0.000 1.227 5 P CA -0.376 62.715 63.100 -0.014 0.000 0.781 5 P CB 0.650 32.179 31.700 -0.284 0.000 0.906 6 K N 2.548 122.989 120.400 0.069 0.000 2.098 6 K HA 0.590 4.910 4.320 0.001 0.000 0.261 6 K C -0.019 176.609 176.600 0.047 0.000 0.987 6 K CA -0.636 55.686 56.287 0.059 0.000 0.916 6 K CB 0.791 33.336 32.500 0.075 0.000 1.039 6 K HN 0.459 nan 8.250 nan 0.000 0.455 7 I N 1.884 122.493 120.570 0.065 0.000 2.569 7 I HA 0.203 4.373 4.170 0.001 0.000 0.290 7 I C -0.878 175.333 176.117 0.157 0.000 1.088 7 I CA -0.722 60.631 61.300 0.089 0.000 1.047 7 I CB 2.207 40.237 38.000 0.049 0.000 1.237 7 I HN 0.407 nan 8.210 nan 0.000 0.421 8 Q N 5.092 125.047 119.800 0.258 0.000 2.323 8 Q HA 0.628 4.968 4.340 0.001 0.000 0.271 8 Q C -1.457 174.816 176.000 0.455 0.000 1.048 8 Q CA -0.843 55.165 55.803 0.341 0.000 0.792 8 Q CB 3.642 32.595 28.738 0.358 0.000 1.280 8 Q HN 0.393 nan 8.270 nan 0.000 0.441 9 V N 3.503 123.666 119.914 0.416 0.000 2.448 9 V HA 0.656 4.777 4.120 0.001 0.000 0.295 9 V C -0.947 175.495 176.094 0.581 0.000 1.025 9 V CA -0.656 61.857 62.300 0.355 0.000 0.859 9 V CB 0.400 32.393 31.823 0.283 0.000 0.988 9 V HN 0.782 nan 8.190 nan 0.000 0.431 10 Y N 1.542 122.014 120.300 0.287 0.000 2.779 10 Y HA 0.759 5.309 4.550 0.001 0.000 0.340 10 Y C -0.381 175.617 175.900 0.164 0.000 1.252 10 Y CA -1.186 57.146 58.100 0.387 0.000 1.072 10 Y CB 0.912 39.525 38.460 0.256 0.000 1.343 10 Y HN 0.566 nan 8.280 nan 0.000 0.450 11 S N 0.648 116.581 115.700 0.387 0.000 2.651 11 S HA 0.478 4.948 4.470 0.001 0.000 0.291 11 S C 0.652 175.371 174.600 0.199 0.000 1.141 11 S CA -0.533 57.783 58.200 0.193 0.000 1.027 11 S CB 2.263 65.697 63.200 0.389 0.000 1.043 11 S HN 1.018 nan 8.310 nan 0.000 0.530 12 R N 0.516 121.054 120.500 0.064 0.000 2.066 12 R HA -0.017 4.323 4.340 0.001 0.000 0.232 12 R C 0.124 176.312 176.300 -0.187 0.000 1.131 12 R CA 1.098 57.129 56.100 -0.116 0.000 0.955 12 R CB -0.165 29.952 30.300 -0.306 0.000 0.851 12 R HN 0.779 nan 8.270 nan 0.000 0.432 13 H N -0.405 118.774 119.070 0.183 0.000 2.651 13 H HA 0.344 4.901 4.556 0.001 0.000 0.353 13 H C -2.329 173.094 175.328 0.158 0.000 1.178 13 H CA -2.874 53.258 56.048 0.140 0.000 1.224 13 H CB 1.056 30.885 29.762 0.111 0.000 1.702 13 H HN 0.024 nan 8.280 nan 0.000 0.550 14 P HA 0.018 nan 4.420 nan 0.000 0.262 14 P C -0.518 176.900 177.300 0.198 0.000 1.182 14 P CA 0.027 63.246 63.100 0.199 0.000 0.761 14 P CB 0.230 32.012 31.700 0.136 0.000 0.795 15 A N 3.978 126.943 122.820 0.241 0.000 2.492 15 A HA 0.149 4.469 4.320 0.001 0.000 0.254 15 A C 0.160 177.820 177.584 0.127 0.000 1.091 15 A CA 0.187 52.361 52.037 0.229 0.000 0.768 15 A CB -0.243 19.021 19.000 0.440 0.000 1.028 15 A HN 0.548 nan 8.150 nan 0.000 0.498 16 E N 2.576 122.812 120.200 0.060 0.000 2.244 16 E HA 0.164 4.514 4.350 0.001 0.000 0.260 16 E C -1.111 175.486 176.600 -0.005 0.000 0.884 16 E CA -1.037 55.380 56.400 0.028 0.000 0.777 16 E CB 1.221 30.927 29.700 0.011 0.000 1.197 16 E HN 0.694 nan 8.360 nan 0.000 0.416 17 N N 1.243 119.953 118.700 0.016 0.000 2.412 17 N HA 0.027 4.767 4.740 0.001 0.000 0.258 17 N C 1.133 176.629 175.510 -0.024 0.000 1.236 17 N CA 1.495 54.548 53.050 0.005 0.000 0.882 17 N CB 0.914 39.420 38.487 0.032 0.000 1.066 17 N HN 0.933 nan 8.380 nan 0.000 0.465 18 G N 1.379 110.151 108.800 -0.048 0.000 2.234 18 G HA2 -0.301 3.660 3.960 0.001 0.000 0.260 18 G HA3 -0.301 3.660 3.960 0.001 0.000 0.260 18 G C -0.082 174.771 174.900 -0.077 0.000 0.987 18 G CA 0.164 45.233 45.100 -0.052 0.000 0.625 18 G HN 0.554 nan 8.290 nan 0.000 0.532 19 K N 1.061 121.403 120.400 -0.097 0.000 2.185 19 K HA 0.561 4.881 4.320 0.001 0.000 0.269 19 K C 0.341 176.839 176.600 -0.170 0.000 0.987 19 K CA -0.156 56.069 56.287 -0.104 0.000 0.865 19 K CB 1.837 34.294 32.500 -0.071 0.000 1.090 19 K HN 0.141 nan 8.250 nan 0.000 0.450 20 S N 2.048 117.653 115.700 -0.158 0.000 2.568 20 S HA 0.032 4.502 4.470 0.001 0.000 0.282 20 S C -0.204 174.279 174.600 -0.194 0.000 1.338 20 S CA 0.144 58.217 58.200 -0.212 0.000 1.045 20 S CB 0.121 63.221 63.200 -0.167 0.000 0.873 20 S HN 0.796 nan 8.310 nan 0.000 0.516 21 N N 1.058 119.594 118.700 -0.274 0.000 3.378 21 N HA 0.500 5.240 4.740 0.001 0.000 0.294 21 N C -2.070 173.339 175.510 -0.169 0.000 1.544 21 N CA -0.748 52.262 53.050 -0.067 0.000 0.872 21 N CB 0.590 39.009 38.487 -0.113 0.000 1.670 21 N HN 0.479 nan 8.380 nan 0.000 0.551 22 F N 1.239 121.310 119.950 0.202 0.000 2.529 22 F HA 0.498 5.026 4.527 0.001 0.000 0.320 22 F C -0.674 175.091 175.800 -0.059 0.000 1.118 22 F CA -0.649 57.416 58.000 0.108 0.000 0.915 22 F CB 1.630 40.623 39.000 -0.013 0.000 1.161 22 F HN 0.228 nan 8.300 nan 0.000 0.445 23 L N 4.364 125.417 121.223 -0.283 0.000 2.275 23 L HA 0.476 4.817 4.340 0.001 0.000 0.288 23 L C -0.825 175.815 176.870 -0.384 0.000 1.046 23 L CA -0.221 54.105 54.840 -0.856 0.000 0.805 23 L CB 0.596 41.711 42.059 -1.573 0.000 1.193 23 L HN 0.595 nan 8.230 nan 0.000 0.426 24 N N 3.501 121.937 118.700 -0.440 0.000 2.319 24 N HA 0.576 5.316 4.740 0.001 0.000 0.305 24 N C -1.650 173.673 175.510 -0.311 0.000 1.103 24 N CA -0.724 52.102 53.050 -0.374 0.000 0.815 24 N CB 1.841 39.849 38.487 -0.798 0.000 1.288 24 N HN 0.566 nan 8.380 nan 0.000 0.493 25 c N 3.077 121.654 118.600 -0.039 0.000 2.407 25 c HA 0.386 4.956 4.570 0.001 0.000 0.328 25 c C -1.303 172.960 174.090 0.289 0.000 1.137 25 c CA -0.646 55.743 56.329 0.099 0.000 1.390 25 c CB -1.061 41.486 42.510 0.061 0.000 1.989 25 c HN 0.771 nan 8.230 nan 0.000 0.432 26 Y N 6.519 126.960 120.300 0.236 0.000 2.335 26 Y HA 0.615 5.166 4.550 0.001 0.000 0.339 26 Y C -0.124 175.944 175.900 0.279 0.000 0.987 26 Y CA -0.486 57.802 58.100 0.314 0.000 1.140 26 Y CB 1.309 40.019 38.460 0.416 0.000 1.173 26 Y HN 0.661 nan 8.280 nan 0.000 0.486 27 V N 3.580 123.453 119.914 -0.067 0.000 2.495 27 V HA 0.945 5.065 4.120 0.001 0.000 0.298 27 V C -0.578 175.514 176.094 -0.003 0.000 1.031 27 V CA -0.249 62.029 62.300 -0.036 0.000 0.871 27 V CB 0.889 32.687 31.823 -0.042 0.000 0.988 27 V HN 0.887 nan 8.190 nan 0.000 0.432 28 S N 1.671 117.428 115.700 0.096 0.000 2.625 28 S HA 0.825 5.296 4.470 0.001 0.000 0.271 28 S C 0.576 175.322 174.600 0.243 0.000 1.161 28 S CA 0.091 58.386 58.200 0.159 0.000 0.820 28 S CB 1.140 64.267 63.200 -0.123 0.000 1.137 28 S HN 2.674 nan 8.310 nan 0.000 0.470 29 G N 0.381 109.261 108.800 0.135 0.000 2.179 29 G HA2 -0.180 3.781 3.960 0.001 0.000 0.257 29 G HA3 -0.180 3.781 3.960 0.001 0.000 0.257 29 G C -0.239 174.748 174.900 0.145 0.000 1.010 29 G CA 0.704 45.867 45.100 0.105 0.000 0.736 29 G HN 1.713 nan 8.290 nan 0.000 0.513 30 F N -1.337 118.657 119.950 0.072 0.000 2.483 30 F HA 0.917 5.444 4.527 0.001 0.000 0.329 30 F C -0.030 175.932 175.800 0.269 0.000 1.064 30 F CA -2.164 55.854 58.000 0.030 0.000 0.986 30 F CB 1.338 40.156 39.000 -0.303 0.000 1.218 30 F HN 0.192 nan 8.300 nan 0.000 0.484 31 H N 0.904 120.210 119.070 0.393 0.000 3.129 31 H HA 0.385 4.941 4.556 0.001 0.000 0.342 31 H C -2.931 172.704 175.328 0.512 0.000 1.092 31 H CA -1.558 54.748 56.048 0.430 0.000 1.310 31 H CB 2.675 32.543 29.762 0.178 0.000 1.932 31 H HN 0.507 nan 8.280 nan 0.000 0.507 32 P HA 0.046 nan 4.420 nan 0.000 0.286 32 P C 0.444 177.901 177.300 0.261 0.000 1.293 32 P CA -0.163 63.071 63.100 0.222 0.000 0.770 32 P CB 0.877 32.666 31.700 0.148 0.000 1.206 33 S N -2.526 113.063 115.700 -0.184 0.000 2.461 33 S HA -0.062 4.408 4.470 0.001 0.000 0.228 33 S C 0.767 175.367 174.600 -0.000 0.000 1.005 33 S CA 0.367 58.307 58.200 -0.434 0.000 0.942 33 S CB -0.937 61.533 63.200 -1.217 0.000 0.776 33 S HN 0.447 nan 8.310 nan 0.000 0.514 34 D N 1.332 121.729 120.400 -0.004 0.000 2.450 34 D HA 0.378 5.018 4.640 0.001 0.000 0.247 34 D C -0.541 175.791 176.300 0.053 0.000 1.162 34 D CA 0.294 54.289 54.000 -0.008 0.000 0.879 34 D CB 0.224 40.994 40.800 -0.050 0.000 1.163 34 D HN 0.453 nan 8.370 nan 0.000 0.472 35 I N 1.963 122.530 120.570 -0.004 0.000 2.908 35 I HA 0.232 4.403 4.170 0.001 0.000 0.300 35 I C -1.527 174.513 176.117 -0.128 0.000 1.385 35 I CA -0.728 60.530 61.300 -0.070 0.000 1.004 35 I CB 2.076 39.920 38.000 -0.260 0.000 1.309 35 I HN 0.291 nan 8.210 nan 0.000 0.449 36 E N 5.697 125.795 120.200 -0.171 0.000 2.185 36 E HA 0.605 4.955 4.350 0.001 0.000 0.261 36 E C -2.000 174.418 176.600 -0.304 0.000 0.879 36 E CA -0.564 55.718 56.400 -0.196 0.000 0.756 36 E CB 1.876 31.499 29.700 -0.129 0.000 1.152 36 E HN 0.382 nan 8.360 nan 0.000 0.416 37 V N 4.540 124.165 119.914 -0.481 0.000 2.588 37 V HA 0.429 4.549 4.120 0.001 0.000 0.304 37 V C -0.636 175.175 176.094 -0.471 0.000 1.042 37 V CA -0.877 61.046 62.300 -0.629 0.000 0.877 37 V CB 1.967 33.010 31.823 -1.300 0.000 0.996 37 V HN 0.706 nan 8.190 nan 0.000 0.425 38 D N 3.748 123.980 120.400 -0.280 0.000 2.738 38 D HA 0.569 5.209 4.640 0.001 0.000 0.237 38 D C -0.882 175.351 176.300 -0.112 0.000 1.123 38 D CA -0.324 53.581 54.000 -0.159 0.000 0.856 38 D CB 2.952 43.690 40.800 -0.105 0.000 1.552 38 D HN 0.313 nan 8.370 nan 0.000 0.480 39 L N 2.113 123.295 121.223 -0.068 0.000 2.295 39 L HA 0.408 4.748 4.340 0.001 0.000 0.285 39 L C -0.718 176.148 176.870 -0.007 0.000 1.035 39 L CA -0.803 54.014 54.840 -0.039 0.000 0.806 39 L CB 0.927 42.958 42.059 -0.047 0.000 1.214 39 L HN 0.064 nan 8.230 nan 0.000 0.426 40 L N 3.871 125.102 121.223 0.013 0.000 2.334 40 L HA 0.503 4.843 4.340 0.001 0.000 0.273 40 L C -0.177 176.695 176.870 0.003 0.000 1.013 40 L CA -0.406 54.438 54.840 0.006 0.000 0.816 40 L CB 1.609 43.663 42.059 -0.009 0.000 1.278 40 L HN 0.443 nan 8.230 nan 0.000 0.431 41 K N 2.796 123.153 120.400 -0.072 0.000 2.616 41 K HA 0.344 4.665 4.320 0.001 0.000 0.241 41 K C -0.630 175.843 176.600 -0.211 0.000 0.961 41 K CA -0.336 55.789 56.287 -0.269 0.000 0.942 41 K CB 0.358 32.780 32.500 -0.130 0.000 1.153 41 K HN 0.614 nan 8.250 nan 0.000 0.452 42 N N 3.049 121.609 118.700 -0.234 0.000 2.758 42 N HA -0.190 4.551 4.740 0.001 0.000 0.248 42 N C 0.498 175.965 175.510 -0.072 0.000 1.076 42 N CA 1.488 54.461 53.050 -0.129 0.000 0.696 42 N CB -1.314 37.105 38.487 -0.114 0.000 0.979 42 N HN 1.114 nan 8.380 nan 0.000 0.550 43 G N -1.042 107.722 108.800 -0.059 0.000 2.184 43 G HA2 -0.328 3.632 3.960 0.001 0.000 0.264 43 G HA3 -0.328 3.632 3.960 0.001 0.000 0.264 43 G C -0.176 174.705 174.900 -0.032 0.000 0.975 43 G CA 0.778 45.857 45.100 -0.035 0.000 0.642 43 G HN 0.574 nan 8.290 nan 0.000 0.536 44 E N 0.001 120.178 120.200 -0.037 0.000 2.179 44 E HA 0.428 4.778 4.350 0.001 0.000 0.275 44 E C 0.446 177.034 176.600 -0.019 0.000 0.945 44 E CA -0.980 55.404 56.400 -0.026 0.000 0.792 44 E CB 1.317 31.003 29.700 -0.023 0.000 1.125 44 E HN 0.313 nan 8.360 nan 0.000 0.397 45 R N 3.735 124.226 120.500 -0.016 0.000 2.458 45 R HA 0.062 4.403 4.340 0.001 0.000 0.303 45 R C -0.490 175.809 176.300 -0.002 0.000 1.013 45 R CA -0.023 56.069 56.100 -0.013 0.000 1.026 45 R CB 0.103 30.392 30.300 -0.018 0.000 0.948 45 R HN 0.507 nan 8.270 nan 0.000 0.417 46 I N 5.534 126.107 120.570 0.006 0.000 2.379 46 I HA -0.031 4.140 4.170 0.001 0.000 0.290 46 I C 1.299 177.423 176.117 0.011 0.000 1.063 46 I CA -0.026 61.286 61.300 0.020 0.000 1.351 46 I CB 1.375 39.396 38.000 0.035 0.000 1.410 46 I HN 0.767 nan 8.210 nan 0.000 0.505 47 E N 5.129 125.336 120.200 0.013 0.000 2.012 47 E HA -0.174 4.177 4.350 0.001 0.000 0.197 47 E C 0.377 176.984 176.600 0.012 0.000 1.007 47 E CA 1.322 57.729 56.400 0.010 0.000 0.816 47 E CB 0.032 29.739 29.700 0.011 0.000 0.762 47 E HN 0.489 nan 8.360 nan 0.000 0.451 48 K N 1.681 122.089 120.400 0.013 0.000 2.187 48 K HA 0.198 4.519 4.320 0.001 0.000 0.242 48 K C -1.191 175.408 176.600 -0.002 0.000 1.179 48 K CA -0.212 56.080 56.287 0.009 0.000 1.097 48 K CB 0.726 33.236 32.500 0.016 0.000 1.634 48 K HN -0.084 nan 8.250 nan 0.000 0.335 49 V N 2.588 122.499 119.914 -0.006 0.000 2.417 49 V HA 0.202 4.323 4.120 0.001 0.000 0.291 49 V C 0.153 176.200 176.094 -0.079 0.000 1.024 49 V CA -0.747 61.536 62.300 -0.028 0.000 0.861 49 V CB 1.538 33.385 31.823 0.040 0.000 0.985 49 V HN 0.571 nan 8.190 nan 0.000 0.436 50 E N 3.773 123.775 120.200 -0.329 0.000 2.259 50 E HA 0.643 4.993 4.350 0.001 0.000 0.257 50 E C -1.021 175.188 176.600 -0.651 0.000 0.998 50 E CA -0.730 55.378 56.400 -0.487 0.000 0.866 50 E CB 1.941 31.270 29.700 -0.619 0.000 1.220 50 E HN 0.903 nan 8.360 nan 0.000 0.415 51 H N -2.000 116.735 119.070 -0.559 0.000 3.008 51 H HA 0.360 4.917 4.556 0.001 0.000 0.354 51 H C -0.914 174.324 175.328 -0.149 0.000 1.252 51 H CA -0.948 54.796 56.048 -0.507 0.000 1.117 51 H CB 0.976 30.104 29.762 -1.057 0.000 1.857 51 H HN 0.541 nan 8.280 nan 0.000 0.547 52 S N 0.718 116.449 115.700 0.051 0.000 2.655 52 S HA 0.131 4.602 4.470 0.001 0.000 0.265 52 S C -0.265 174.362 174.600 0.044 0.000 1.240 52 S CA -0.731 57.513 58.200 0.074 0.000 0.986 52 S CB 0.586 63.883 63.200 0.163 0.000 0.985 52 S HN 0.576 nan 8.310 nan 0.000 0.562 53 D N 1.031 121.448 120.400 0.027 0.000 2.351 53 D HA 0.215 4.855 4.640 0.001 0.000 0.251 53 D C 0.033 176.345 176.300 0.020 0.000 1.137 53 D CA -0.278 53.734 54.000 0.019 0.000 0.879 53 D CB 0.504 41.305 40.800 0.001 0.000 1.181 53 D HN 0.487 nan 8.370 nan 0.000 0.448 54 L N 2.242 123.479 121.223 0.022 0.000 2.540 54 L HA 0.099 4.439 4.340 0.001 0.000 0.276 54 L C 0.236 177.077 176.870 -0.049 0.000 1.212 54 L CA 1.058 55.892 54.840 -0.012 0.000 0.893 54 L CB 0.292 42.337 42.059 -0.023 0.000 1.138 54 L HN 0.323 nan 8.230 nan 0.000 0.491 55 S N 3.616 119.195 115.700 -0.201 0.000 2.705 55 S HA 0.869 5.340 4.470 0.001 0.000 0.280 55 S C -1.170 173.198 174.600 -0.387 0.000 1.174 55 S CA -0.423 57.550 58.200 -0.378 0.000 0.823 55 S CB 0.878 63.753 63.200 -0.542 0.000 1.162 55 S HN 0.580 nan 8.310 nan 0.000 0.487 56 F N -0.650 119.129 119.950 -0.285 0.000 2.685 56 F HA 0.855 5.382 4.527 0.000 0.000 0.315 56 F C -0.270 175.567 175.800 0.063 0.000 1.126 56 F CA -0.932 56.962 58.000 -0.177 0.000 0.950 56 F CB 0.866 39.674 39.000 -0.320 0.000 1.360 56 F HN 0.407 nan 8.300 nan 0.000 0.469 57 S N 0.317 116.204 115.700 0.310 0.000 2.713 57 S HA 0.276 4.746 4.470 0.001 0.000 0.277 57 S C 1.035 175.620 174.600 -0.025 0.000 1.168 57 S CA -0.671 57.619 58.200 0.149 0.000 0.994 57 S CB 1.440 64.704 63.200 0.106 0.000 1.054 57 S HN 0.834 nan 8.310 nan 0.000 0.555 58 K N 1.028 121.350 120.400 -0.130 0.000 2.113 58 K HA -0.211 4.109 4.320 0.001 0.000 0.208 58 K C 0.854 177.176 176.600 -0.463 0.000 1.047 58 K CA 2.040 58.156 56.287 -0.286 0.000 0.928 58 K CB -0.324 32.072 32.500 -0.174 0.000 0.716 58 K HN 0.696 nan 8.250 nan 0.000 0.446 59 D N -2.025 118.209 120.400 -0.276 0.000 2.328 59 D HA -0.114 4.526 4.640 0.001 0.000 0.226 59 D C -0.147 176.072 176.300 -0.135 0.000 1.066 59 D CA 0.141 54.016 54.000 -0.210 0.000 0.861 59 D CB -0.488 40.280 40.800 -0.054 0.000 0.912 59 D HN 0.529 nan 8.370 nan 0.000 0.521 60 W N 0.022 121.273 121.300 -0.080 0.000 1.619 60 W HA -0.271 4.389 4.660 0.001 0.000 0.250 60 W C 0.306 176.581 176.519 -0.406 0.000 1.014 60 W CA 0.413 57.581 57.345 -0.295 0.000 0.427 60 W CB -2.421 26.827 29.460 -0.352 0.000 2.027 60 W HN 0.183 nan 8.180 nan 0.000 1.216 61 S N 0.848 116.504 115.700 -0.073 0.000 2.580 61 S HA 0.611 5.082 4.470 0.001 0.000 0.274 61 S C -0.158 174.258 174.600 -0.307 0.000 1.329 61 S CA -0.585 57.518 58.200 -0.161 0.000 1.036 61 S CB 0.842 64.030 63.200 -0.019 0.000 0.919 61 S HN 0.068 nan 8.310 nan 0.000 0.515 62 F N 1.451 121.184 119.950 -0.360 0.000 2.370 62 F HA 0.574 5.101 4.527 0.001 0.000 0.319 62 F C 0.187 175.693 175.800 -0.490 0.000 1.129 62 F CA -0.695 56.977 58.000 -0.547 0.000 1.109 62 F CB 0.719 39.151 39.000 -0.948 0.000 1.262 62 F HN 0.760 nan 8.300 nan 0.000 0.534 63 Y N -0.453 119.863 120.300 0.027 0.000 2.479 63 Y HA 0.814 5.365 4.550 0.001 0.000 0.338 63 Y C -2.056 173.974 175.900 0.217 0.000 1.055 63 Y CA -1.811 56.341 58.100 0.087 0.000 1.023 63 Y CB 0.965 39.459 38.460 0.057 0.000 1.287 63 Y HN 0.500 nan 8.280 nan 0.000 0.447 64 L N 4.010 125.475 121.223 0.403 0.000 2.466 64 L HA 0.560 4.901 4.340 0.001 0.000 0.258 64 L C -1.709 175.419 176.870 0.430 0.000 0.973 64 L CA -1.118 53.939 54.840 0.363 0.000 0.826 64 L CB 2.667 44.906 42.059 0.299 0.000 1.372 64 L HN 0.746 nan 8.230 nan 0.000 0.409 65 L N 2.072 123.524 121.223 0.382 0.000 2.305 65 L HA 0.539 4.880 4.340 0.001 0.000 0.284 65 L C -1.422 175.606 176.870 0.263 0.000 1.013 65 L CA 0.021 55.123 54.840 0.435 0.000 0.819 65 L CB 0.964 43.259 42.059 0.394 0.000 1.227 65 L HN 0.267 nan 8.230 nan 0.000 0.417 66 Y N 5.452 125.907 120.300 0.259 0.000 2.360 66 Y HA 0.627 5.177 4.550 0.001 0.000 0.337 66 Y C -0.622 175.366 175.900 0.145 0.000 1.039 66 Y CA -0.124 58.051 58.100 0.124 0.000 1.109 66 Y CB 1.460 39.935 38.460 0.026 0.000 1.201 66 Y HN 0.594 nan 8.280 nan 0.000 0.458 67 Y N -0.776 119.594 120.300 0.115 0.000 2.581 67 Y HA 0.784 5.334 4.550 0.001 0.000 0.337 67 Y C -0.960 174.986 175.900 0.076 0.000 1.108 67 Y CA -1.198 56.925 58.100 0.040 0.000 1.033 67 Y CB 1.873 40.333 38.460 -0.000 0.000 1.318 67 Y HN 0.527 nan 8.280 nan 0.000 0.459 68 T N 0.966 115.645 114.554 0.207 0.000 2.885 68 T HA 0.241 4.592 4.350 0.001 0.000 0.322 68 T C -1.722 173.059 174.700 0.135 0.000 1.387 68 T CA -0.717 61.474 62.100 0.151 0.000 1.041 68 T CB 1.719 70.597 68.868 0.017 0.000 1.287 68 T HN 0.939 nan 8.240 nan 0.000 0.491 69 E N 2.356 122.586 120.200 0.051 0.000 2.373 69 E HA 0.515 4.866 4.350 0.001 0.000 0.267 69 E C -0.985 175.590 176.600 -0.042 0.000 1.032 69 E CA -0.409 55.844 56.400 -0.246 0.000 0.889 69 E CB 0.385 29.891 29.700 -0.323 0.000 0.984 69 E HN 0.440 nan 8.360 nan 0.000 0.425 70 F N 0.254 119.970 119.950 -0.391 0.000 2.678 70 F HA 0.404 4.932 4.527 0.001 0.000 0.308 70 F C -1.613 173.998 175.800 -0.314 0.000 1.118 70 F CA -1.206 56.585 58.000 -0.349 0.000 0.959 70 F CB 1.307 39.965 39.000 -0.570 0.000 1.305 70 F HN 0.130 nan 8.300 nan 0.000 0.443 71 T N 4.733 119.019 114.554 -0.447 0.000 2.963 71 T HA 0.451 4.801 4.350 0.001 0.000 0.343 71 T C -2.744 171.665 174.700 -0.484 0.000 1.146 71 T CA -1.108 60.714 62.100 -0.464 0.000 1.016 71 T CB 0.906 69.656 68.868 -0.195 0.000 1.046 71 T HN 0.444 nan 8.240 nan 0.000 0.496 72 P HA 0.280 nan 4.420 nan 0.000 0.272 72 P C -0.172 177.120 177.300 -0.013 0.000 1.223 72 P CA -0.162 62.737 63.100 -0.335 0.000 0.784 72 P CB 0.692 32.205 31.700 -0.311 0.000 0.923 73 T N -3.119 111.538 114.554 0.172 0.000 2.838 73 T HA 0.249 4.599 4.350 0.001 0.000 0.292 73 T C 0.949 175.752 174.700 0.171 0.000 1.113 73 T CA -0.686 61.496 62.100 0.136 0.000 1.008 73 T CB 1.704 70.641 68.868 0.115 0.000 1.259 73 T HN 0.425 nan 8.240 nan 0.000 0.520 74 E N 0.237 120.504 120.200 0.111 0.000 2.110 74 E HA -0.097 4.254 4.350 0.001 0.000 0.193 74 E C 1.391 178.050 176.600 0.099 0.000 0.988 74 E CA 1.062 57.518 56.400 0.094 0.000 0.804 74 E CB 0.041 29.776 29.700 0.058 0.000 0.745 74 E HN 0.610 nan 8.360 nan 0.000 0.458 75 K N -0.045 120.411 120.400 0.094 0.000 2.380 75 K HA 0.100 4.420 4.320 0.001 0.000 0.198 75 K C -0.303 176.343 176.600 0.077 0.000 1.070 75 K CA -0.237 56.094 56.287 0.074 0.000 1.040 75 K CB 0.707 33.234 32.500 0.046 0.000 0.903 75 K HN 0.019 nan 8.250 nan 0.000 0.549 76 D N 2.771 123.236 120.400 0.109 0.000 2.390 76 D HA 0.052 4.692 4.640 0.001 0.000 0.249 76 D C -0.395 175.935 176.300 0.050 0.000 1.144 76 D CA 0.512 54.534 54.000 0.035 0.000 0.880 76 D CB 0.997 41.831 40.800 0.056 0.000 1.182 76 D HN 0.060 nan 8.370 nan 0.000 0.451 77 E N 1.721 121.862 120.200 -0.099 0.000 2.134 77 E HA 0.262 4.612 4.350 0.001 0.000 0.278 77 E C -0.774 175.702 176.600 -0.207 0.000 0.959 77 E CA -0.548 55.844 56.400 -0.012 0.000 0.783 77 E CB 1.079 30.784 29.700 0.008 0.000 1.095 77 E HN 0.331 nan 8.360 nan 0.000 0.399 78 Y N 1.081 121.529 120.300 0.248 0.000 2.446 78 Y HA 0.686 5.236 4.550 0.001 0.000 0.338 78 Y C 0.243 176.238 175.900 0.158 0.000 1.055 78 Y CA -0.673 57.516 58.100 0.148 0.000 1.101 78 Y CB 2.068 40.546 38.460 0.030 0.000 1.221 78 Y HN 0.567 nan 8.280 nan 0.000 0.460 79 A N 0.695 123.633 122.820 0.197 0.000 2.610 79 A HA 0.648 4.968 4.320 0.001 0.000 0.291 79 A C -1.890 175.734 177.584 0.066 0.000 1.086 79 A CA -0.748 51.370 52.037 0.136 0.000 0.677 79 A CB 1.070 20.119 19.000 0.082 0.000 1.278 79 A HN 0.824 nan 8.150 nan 0.000 0.414 80 c N 0.837 119.467 118.600 0.050 0.000 2.345 80 c HA 0.839 5.410 4.570 0.001 0.000 0.323 80 c C -0.005 174.071 174.090 -0.024 0.000 1.276 80 c CA -0.461 55.866 56.329 -0.003 0.000 1.543 80 c CB 0.407 42.922 42.510 0.008 0.000 2.211 80 c HN 0.890 nan 8.230 nan 0.000 0.493 81 R N 4.924 125.386 120.500 -0.064 0.000 2.310 81 R HA 0.728 5.068 4.340 0.001 0.000 0.324 81 R C -1.561 174.669 176.300 -0.117 0.000 0.955 81 R CA -0.293 55.764 56.100 -0.070 0.000 0.830 81 R CB 1.138 31.402 30.300 -0.060 0.000 1.154 81 R HN 0.673 nan 8.270 nan 0.000 0.458 82 V N 4.165 124.014 119.914 -0.107 0.000 2.555 82 V HA 0.442 4.562 4.120 0.001 0.000 0.302 82 V C -0.500 175.533 176.094 -0.102 0.000 1.038 82 V CA -0.967 61.246 62.300 -0.144 0.000 0.887 82 V CB 1.781 33.510 31.823 -0.157 0.000 0.991 82 V HN 0.720 nan 8.190 nan 0.000 0.434 83 N N 2.148 120.784 118.700 -0.107 0.000 2.249 83 N HA 0.499 5.239 4.740 0.001 0.000 0.296 83 N C -1.368 174.136 175.510 -0.010 0.000 1.051 83 N CA -0.434 52.584 53.050 -0.054 0.000 0.815 83 N CB 1.745 40.196 38.487 -0.060 0.000 1.487 83 N HN 0.940 nan 8.380 nan 0.000 0.475 84 H N 1.346 120.355 119.070 -0.101 0.000 3.017 84 H HA 0.189 4.745 4.556 0.001 0.000 0.346 84 H C 0.683 175.994 175.328 -0.029 0.000 1.286 84 H CA -0.434 55.563 56.048 -0.084 0.000 1.120 84 H CB 1.598 31.291 29.762 -0.117 0.000 1.860 84 H HN 0.248 nan 8.280 nan 0.000 0.542 85 V N 0.897 120.513 119.914 -0.497 0.000 2.688 85 V HA -0.174 3.946 4.120 0.001 0.000 0.256 85 V C 1.868 177.926 176.094 -0.060 0.000 1.084 85 V CA 2.397 64.552 62.300 -0.241 0.000 1.103 85 V CB -1.512 30.162 31.823 -0.248 0.000 0.688 85 V HN 0.796 nan 8.190 nan 0.000 0.480 86 T N -1.821 112.789 114.554 0.094 0.000 3.088 86 T HA 0.255 4.605 4.350 0.001 0.000 0.259 86 T C 0.625 175.404 174.700 0.131 0.000 1.122 86 T CA 0.236 62.448 62.100 0.185 0.000 1.095 86 T CB -0.498 68.570 68.868 0.334 0.000 0.930 86 T HN 0.462 nan 8.240 nan 0.000 0.508 87 L N 2.709 124.001 121.223 0.116 0.000 2.265 87 L HA 0.391 4.731 4.340 0.001 0.000 0.289 87 L C 1.435 178.323 176.870 0.030 0.000 1.033 87 L CA -0.668 54.210 54.840 0.065 0.000 0.814 87 L CB 1.644 43.736 42.059 0.056 0.000 1.203 87 L HN 0.218 nan 8.230 nan 0.000 0.423 88 S N 1.404 117.118 115.700 0.022 0.000 2.436 88 S HA -0.066 4.404 4.470 0.001 0.000 0.228 88 S C 0.557 175.160 174.600 0.004 0.000 1.014 88 S CA 0.182 58.388 58.200 0.010 0.000 0.950 88 S CB 0.091 63.297 63.200 0.011 0.000 0.784 88 S HN 0.703 nan 8.310 nan 0.000 0.504 89 Q N 1.589 121.392 119.800 0.005 0.000 2.353 89 Q HA 0.502 4.842 4.340 0.001 0.000 0.268 89 Q C -3.108 172.890 176.000 -0.004 0.000 1.045 89 Q CA -2.730 53.072 55.803 -0.000 0.000 0.811 89 Q CB 1.731 30.470 28.738 0.002 0.000 1.305 89 Q HN 0.066 nan 8.270 nan 0.000 0.447 90 P HA 0.008 nan 4.420 nan 0.000 0.267 90 P C -1.097 176.193 177.300 -0.017 0.000 1.200 90 P CA -0.256 62.832 63.100 -0.021 0.000 0.772 90 P CB 0.560 32.243 31.700 -0.028 0.000 0.855 91 C N 5.235 124.520 119.300 -0.024 0.000 2.281 91 C HA 0.498 4.958 4.460 0.001 0.000 0.325 91 C C -0.419 174.561 174.990 -0.018 0.000 1.282 91 C CA -0.614 58.395 59.018 -0.016 0.000 1.640 91 C CB -1.188 26.543 27.740 -0.015 0.000 2.288 91 C HN 0.368 nan 8.230 nan 0.000 0.507 92 I N 7.345 127.912 120.570 -0.004 0.000 2.339 92 I HA 0.389 4.559 4.170 0.001 0.000 0.290 92 I C -0.131 176.000 176.117 0.023 0.000 0.994 92 I CA -0.255 61.047 61.300 0.004 0.000 1.191 92 I CB 1.361 39.364 38.000 0.006 0.000 1.343 92 I HN 0.302 nan 8.210 nan 0.000 0.458 93 V N 7.153 127.090 119.914 0.038 0.000 2.409 93 V HA 0.328 4.448 4.120 0.001 0.000 0.291 93 V C 0.328 176.482 176.094 0.100 0.000 1.020 93 V CA -0.996 61.343 62.300 0.065 0.000 0.848 93 V CB 1.800 33.668 31.823 0.075 0.000 0.990 93 V HN 0.626 nan 8.190 nan 0.000 0.430 94 K N 3.141 123.604 120.400 0.105 0.000 2.185 94 K HA 0.227 4.547 4.320 0.001 0.000 0.271 94 K C -0.608 176.123 176.600 0.218 0.000 1.013 94 K CA -0.427 55.949 56.287 0.148 0.000 0.943 94 K CB 1.290 33.852 32.500 0.103 0.000 0.998 94 K HN 0.677 nan 8.250 nan 0.000 0.468 95 W N 3.679 125.040 121.300 0.102 0.000 2.287 95 W HA 0.081 4.742 4.660 0.001 0.000 0.313 95 W C -0.535 176.064 176.519 0.133 0.000 1.267 95 W CA -0.010 57.409 57.345 0.124 0.000 1.201 95 W CB 0.615 30.163 29.460 0.148 0.000 1.196 95 W HN 0.436 nan 8.180 nan 0.000 0.536 96 D N 5.534 125.580 120.400 -0.590 0.000 2.502 96 D HA 0.149 4.790 4.640 0.001 0.000 0.249 96 D C 1.299 176.976 176.300 -1.037 0.000 1.092 96 D CA -0.546 53.069 54.000 -0.642 0.000 0.839 96 D CB 1.513 42.161 40.800 -0.254 0.000 1.264 96 D HN 0.702 nan 8.370 nan 0.000 0.511 97 R N 2.372 122.201 120.500 -1.118 0.000 2.152 97 R HA -0.121 4.220 4.340 0.001 0.000 0.232 97 R C 0.351 176.527 176.300 -0.206 0.000 1.117 97 R CA 1.036 56.725 56.100 -0.686 0.000 0.981 97 R CB 0.028 30.092 30.300 -0.394 0.000 0.870 97 R HN 0.130 nan 8.270 nan 0.000 0.451 98 D N 0.126 120.412 120.400 -0.189 0.000 2.491 98 D HA 0.271 4.912 4.640 0.001 0.000 0.228 98 D C -0.284 175.984 176.300 -0.053 0.000 1.183 98 D CA -0.016 53.940 54.000 -0.075 0.000 0.827 98 D CB 0.276 41.040 40.800 -0.060 0.000 0.989 98 D HN 0.216 nan 8.370 nan 0.000 0.494 99 M N 0.000 119.569 119.600 -0.052 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 99 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411