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 3mzt_1_D DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRFPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0.000 176.350 176.300 0.083 0.000 1.140 0 M CA 0.000 55.396 55.300 0.160 0.000 0.988 0 M CB 0.000 32.669 32.600 0.115 0.000 1.302 1 I N 1.390 121.982 120.570 0.036 0.000 2.750 1 I HA 0.745 4.916 4.170 0.002 0.000 0.308 1 I C -1.263 174.767 176.117 -0.146 0.000 1.016 1 I CA -0.645 60.553 61.300 -0.170 0.000 1.098 1 I CB 2.070 39.824 38.000 -0.410 0.000 1.279 1 I HN 0.350 nan 8.210 nan 0.000 0.454 2 Q N 5.373 125.085 119.800 -0.148 0.000 2.356 2 Q HA 0.620 4.961 4.340 0.002 0.000 0.270 2 Q C -1.381 174.605 176.000 -0.023 0.000 1.058 2 Q CA -0.573 55.237 55.803 0.012 0.000 0.802 2 Q CB 1.648 30.418 28.738 0.054 0.000 1.303 2 Q HN 0.666 nan 8.270 nan 0.000 0.444 3 R N 1.069 121.646 120.500 0.130 0.000 2.663 3 R HA 0.462 4.803 4.340 0.002 0.000 0.267 3 R C -1.235 175.190 176.300 0.207 0.000 1.038 3 R CA -0.525 55.666 56.100 0.152 0.000 0.886 3 R CB 1.905 32.313 30.300 0.180 0.000 1.249 3 R HN 0.679 nan 8.270 nan 0.000 0.463 4 T N 3.062 117.703 114.554 0.145 0.000 2.919 4 T HA 0.304 4.655 4.350 0.002 0.000 0.302 4 T C -2.243 172.491 174.700 0.057 0.000 1.031 4 T CA -1.118 61.053 62.100 0.119 0.000 1.127 4 T CB 0.703 69.629 68.868 0.096 0.000 0.952 4 T HN 0.337 nan 8.240 nan 0.000 0.540 5 P HA 0.257 nan 4.420 nan 0.000 0.276 5 P C -0.656 176.617 177.300 -0.045 0.000 1.235 5 P CA -0.419 62.629 63.100 -0.088 0.000 0.772 5 P CB 0.487 32.105 31.700 -0.136 0.000 0.871 6 K N 3.288 123.647 120.400 -0.069 0.000 2.326 6 K HA 0.380 4.701 4.320 0.002 0.000 0.275 6 K C -0.500 176.094 176.600 -0.011 0.000 1.018 6 K CA -0.215 56.057 56.287 -0.025 0.000 0.962 6 K CB 0.110 32.597 32.500 -0.022 0.000 0.953 6 K HN 0.431 nan 8.250 nan 0.000 0.475 7 I N 4.408 125.004 120.570 0.045 0.000 2.512 7 I HA 0.150 4.321 4.170 0.002 0.000 0.287 7 I C -0.906 175.293 176.117 0.136 0.000 1.069 7 I CA -0.697 60.652 61.300 0.083 0.000 1.056 7 I CB 1.913 39.953 38.000 0.066 0.000 1.229 7 I HN 0.549 nan 8.210 nan 0.000 0.429 8 Q N 6.173 126.100 119.800 0.213 0.000 2.340 8 Q HA 0.710 5.051 4.340 0.002 0.000 0.268 8 Q C -1.256 174.947 176.000 0.337 0.000 1.031 8 Q CA -0.980 54.976 55.803 0.255 0.000 0.804 8 Q CB 3.304 32.192 28.738 0.250 0.000 1.286 8 Q HN 0.353 nan 8.270 nan 0.000 0.448 9 V N 3.427 123.536 119.914 0.324 0.000 2.487 9 V HA 0.606 4.727 4.120 0.002 0.000 0.298 9 V C -1.109 175.246 176.094 0.435 0.000 1.028 9 V CA -0.725 61.746 62.300 0.285 0.000 0.860 9 V CB 0.610 32.578 31.823 0.242 0.000 0.991 9 V HN 0.802 nan 8.190 nan 0.000 0.427 10 Y N 1.831 122.219 120.300 0.148 0.000 2.656 10 Y HA 0.799 5.351 4.550 0.002 0.000 0.334 10 Y C -0.320 175.574 175.900 -0.009 0.000 1.179 10 Y CA -1.213 57.006 58.100 0.199 0.000 1.050 10 Y CB 1.140 39.681 38.460 0.135 0.000 1.308 10 Y HN 0.557 nan 8.280 nan 0.000 0.456 11 S N 1.634 117.414 115.700 0.133 0.000 2.617 11 S HA 0.467 4.938 4.470 0.002 0.000 0.283 11 S C 0.743 175.437 174.600 0.156 0.000 1.189 11 S CA -0.600 57.597 58.200 -0.005 0.000 1.036 11 S CB 2.277 65.598 63.200 0.201 0.000 1.014 11 S HN 1.028 nan 8.310 nan 0.000 0.522 12 R N 0.340 120.897 120.500 0.095 0.000 2.061 12 R HA 0.063 4.404 4.340 0.002 0.000 0.230 12 R C -0.293 175.909 176.300 -0.163 0.000 1.140 12 R CA 1.025 57.115 56.100 -0.017 0.000 0.940 12 R CB -0.233 30.036 30.300 -0.052 0.000 0.839 12 R HN 0.656 nan 8.270 nan 0.000 0.429 13 F N 0.718 120.764 119.950 0.161 0.000 2.411 13 F HA 0.404 4.932 4.527 0.001 0.000 0.324 13 F C -1.785 174.108 175.800 0.154 0.000 1.086 13 F CA -2.878 55.199 58.000 0.128 0.000 1.028 13 F CB 0.579 39.636 39.000 0.096 0.000 1.284 13 F HN 0.048 nan 8.300 nan 0.000 0.501 14 P HA 0.151 nan 4.420 nan 0.000 0.269 14 P C -1.218 176.234 177.300 0.254 0.000 1.209 14 P CA -0.336 62.922 63.100 0.262 0.000 0.776 14 P CB 0.449 32.265 31.700 0.192 0.000 0.876 15 A N 2.639 125.621 122.820 0.271 0.000 2.366 15 A HA 0.266 4.588 4.320 0.002 0.000 0.272 15 A C -0.011 177.658 177.584 0.142 0.000 1.135 15 A CA -0.131 52.058 52.037 0.253 0.000 0.804 15 A CB -0.165 19.101 19.000 0.442 0.000 1.064 15 A HN 0.535 nan 8.150 nan 0.000 0.499 16 E N 2.446 122.689 120.200 0.071 0.000 2.218 16 E HA 0.154 4.506 4.350 0.002 0.000 0.263 16 E C -0.964 175.640 176.600 0.007 0.000 0.879 16 E CA -0.996 55.424 56.400 0.033 0.000 0.762 16 E CB 1.196 30.899 29.700 0.004 0.000 1.166 16 E HN 0.700 nan 8.360 nan 0.000 0.415 17 N N 1.444 120.160 118.700 0.027 0.000 2.359 17 N HA -0.047 4.694 4.740 0.002 0.000 0.261 17 N C 1.079 176.580 175.510 -0.015 0.000 1.267 17 N CA 1.574 54.634 53.050 0.018 0.000 0.864 17 N CB 1.000 39.508 38.487 0.035 0.000 1.063 17 N HN 0.950 nan 8.380 nan 0.000 0.474 18 G N 1.650 110.427 108.800 -0.038 0.000 2.299 18 G HA2 -0.269 3.692 3.960 0.002 0.000 0.237 18 G HA3 -0.269 3.692 3.960 0.002 0.000 0.237 18 G C 0.069 174.922 174.900 -0.079 0.000 1.027 18 G CA -0.011 45.060 45.100 -0.048 0.000 0.619 18 G HN 0.510 nan 8.290 nan 0.000 0.513 19 K N 1.545 121.890 120.400 -0.091 0.000 2.249 19 K HA 0.475 4.796 4.320 0.002 0.000 0.280 19 K C 0.538 177.028 176.600 -0.183 0.000 1.033 19 K CA 0.094 56.313 56.287 -0.113 0.000 0.946 19 K CB 1.575 34.019 32.500 -0.093 0.000 1.005 19 K HN 0.279 nan 8.250 nan 0.000 0.469 20 S N 2.470 118.063 115.700 -0.177 0.000 2.579 20 S HA 0.123 4.594 4.470 0.002 0.000 0.275 20 S C 0.039 174.509 174.600 -0.216 0.000 1.345 20 S CA -0.141 57.920 58.200 -0.231 0.000 1.031 20 S CB 0.341 63.443 63.200 -0.165 0.000 0.892 20 S HN 0.711 nan 8.310 nan 0.000 0.529 21 N N 1.007 119.530 118.700 -0.295 0.000 3.364 21 N HA 0.459 5.200 4.740 0.002 0.000 0.294 21 N C -2.179 173.336 175.510 0.009 0.000 1.562 21 N CA -0.562 52.451 53.050 -0.062 0.000 0.862 21 N CB 0.599 38.996 38.487 -0.149 0.000 1.691 21 N HN 0.539 nan 8.380 nan 0.000 0.572 22 F N 0.767 120.917 119.950 0.333 0.000 2.540 22 F HA 0.542 5.069 4.527 0.001 0.000 0.317 22 F C -0.216 175.584 175.800 -0.001 0.000 1.104 22 F CA -0.750 57.392 58.000 0.237 0.000 0.913 22 F CB 1.676 40.727 39.000 0.086 0.000 1.170 22 F HN 0.247 nan 8.300 nan 0.000 0.450 23 L N 5.091 126.114 121.223 -0.332 0.000 2.295 23 L HA 0.540 4.881 4.340 0.002 0.000 0.285 23 L C -0.962 175.643 176.870 -0.441 0.000 1.035 23 L CA -0.252 54.070 54.840 -0.863 0.000 0.806 23 L CB 0.791 41.888 42.059 -1.604 0.000 1.214 23 L HN 0.505 nan 8.230 nan 0.000 0.426 24 N N 3.596 121.936 118.700 -0.599 0.000 2.238 24 N HA 0.427 5.168 4.740 0.002 0.000 0.302 24 N C -1.689 173.626 175.510 -0.325 0.000 1.072 24 N CA -0.413 52.349 53.050 -0.479 0.000 0.792 24 N CB 2.158 40.017 38.487 -1.047 0.000 1.425 24 N HN 0.599 nan 8.380 nan 0.000 0.478 25 c N 3.071 121.679 118.600 0.013 0.000 2.383 25 c HA 0.395 4.967 4.570 0.002 0.000 0.330 25 c C -0.920 173.367 174.090 0.328 0.000 1.168 25 c CA -0.750 55.668 56.329 0.149 0.000 1.374 25 c CB -1.173 41.393 42.510 0.093 0.000 2.014 25 c HN 0.735 nan 8.230 nan 0.000 0.439 26 Y N 5.777 126.233 120.300 0.259 0.000 2.350 26 Y HA 0.635 5.186 4.550 0.002 0.000 0.340 26 Y C -0.418 175.590 175.900 0.179 0.000 1.006 26 Y CA -0.161 58.092 58.100 0.254 0.000 1.166 26 Y CB 1.043 39.648 38.460 0.241 0.000 1.168 26 Y HN 0.547 nan 8.280 nan 0.000 0.502 27 V N 6.501 126.355 119.914 -0.099 0.000 2.448 27 V HA 0.580 4.701 4.120 0.002 0.000 0.295 27 V C -0.477 175.381 176.094 -0.393 0.000 1.025 27 V CA -0.474 61.749 62.300 -0.129 0.000 0.859 27 V CB 1.204 33.067 31.823 0.067 0.000 0.988 27 V HN 0.852 nan 8.190 nan 0.000 0.431 28 S N 2.885 118.297 115.700 -0.480 0.000 2.632 28 S HA 1.050 5.521 4.470 0.002 0.000 0.289 28 S C -0.144 173.933 174.600 -0.872 0.000 1.115 28 S CA 0.037 57.779 58.200 -0.764 0.000 0.889 28 S CB 2.497 65.396 63.200 -0.502 0.000 1.116 28 S HN 1.748 nan 8.310 nan 0.000 0.486 29 G N 0.168 108.223 108.800 -1.241 0.000 2.403 29 G HA2 0.351 4.312 3.960 0.002 0.000 0.223 29 G HA3 0.351 4.312 3.960 0.002 0.000 0.223 29 G C -2.105 172.280 174.900 -0.858 0.000 1.287 29 G CA -0.741 43.879 45.100 -0.801 0.000 0.982 29 G HN 0.781 nan 8.290 nan 0.000 0.471 30 F N 0.980 120.963 119.950 0.056 0.000 2.565 30 F HA 0.671 5.200 4.527 0.002 0.000 0.313 30 F C 0.175 176.165 175.800 0.315 0.000 1.091 30 F CA -0.327 57.749 58.000 0.126 0.000 0.915 30 F CB 1.785 40.688 39.000 -0.161 0.000 1.208 30 F HN 0.635 nan 8.300 nan 0.000 0.453 31 H N 1.009 120.467 119.070 0.645 0.000 2.935 31 H HA -0.102 4.455 4.556 0.002 0.000 0.341 31 H C -2.227 173.183 175.328 0.137 0.000 1.161 31 H CA 0.086 56.322 56.048 0.312 0.000 1.135 31 H CB -1.050 28.853 29.762 0.235 0.000 1.605 31 H HN 0.389 nan 8.280 nan 0.000 0.409 32 P HA -0.223 nan 4.420 nan 0.000 0.215 32 P C 0.812 177.970 177.300 -0.235 0.000 1.163 32 P CA 2.368 64.983 63.100 -0.809 0.000 0.894 32 P CB -0.067 31.134 31.700 -0.831 0.000 0.791 33 S N -0.666 114.913 115.700 -0.201 0.000 3.356 33 S HA -0.233 4.239 4.470 0.002 0.000 0.376 33 S C -0.089 174.444 174.600 -0.112 0.000 0.924 33 S CA 0.768 58.875 58.200 -0.155 0.000 1.316 33 S CB -2.788 60.343 63.200 -0.115 0.000 0.922 33 S HN 0.368 nan 8.310 nan 0.000 0.553 34 D N -1.780 118.551 120.400 -0.116 0.000 3.012 34 D HA -0.215 4.426 4.640 0.002 0.000 0.222 34 D C 0.339 176.612 176.300 -0.044 0.000 1.167 34 D CA 1.367 55.320 54.000 -0.079 0.000 0.854 34 D CB -1.701 39.052 40.800 -0.078 0.000 1.107 34 D HN 1.126 nan 8.370 nan 0.000 0.421 35 I N 0.565 121.122 120.570 -0.021 0.000 2.919 35 I HA -0.154 4.018 4.170 0.002 0.000 0.303 35 I C 0.552 176.665 176.117 -0.007 0.000 1.221 35 I CA 0.979 62.304 61.300 0.042 0.000 1.444 35 I CB 0.406 38.441 38.000 0.057 0.000 1.331 35 I HN 0.003 nan 8.210 nan 0.000 0.572 36 E N 6.573 126.764 120.200 -0.016 0.000 2.165 36 E HA 0.480 4.831 4.350 0.002 0.000 0.266 36 E C -1.630 174.882 176.600 -0.146 0.000 0.889 36 E CA -0.731 55.627 56.400 -0.070 0.000 0.756 36 E CB 1.722 31.395 29.700 -0.045 0.000 1.131 36 E HN 0.444 nan 8.360 nan 0.000 0.411 37 V N 4.279 123.999 119.914 -0.324 0.000 2.540 37 V HA 0.435 4.556 4.120 0.002 0.000 0.302 37 V C -0.391 175.432 176.094 -0.453 0.000 1.035 37 V CA -0.869 61.127 62.300 -0.507 0.000 0.873 37 V CB 2.001 33.198 31.823 -1.044 0.000 0.992 37 V HN 0.669 nan 8.190 nan 0.000 0.428 38 D N 2.871 123.114 120.400 -0.261 0.000 2.547 38 D HA 0.675 5.316 4.640 0.002 0.000 0.231 38 D C -0.973 175.267 176.300 -0.100 0.000 1.099 38 D CA -0.362 53.550 54.000 -0.147 0.000 0.901 38 D CB 2.891 43.647 40.800 -0.074 0.000 1.478 38 D HN 0.293 nan 8.370 nan 0.000 0.471 39 L N 1.071 122.267 121.223 -0.045 0.000 2.346 39 L HA 0.553 4.894 4.340 0.002 0.000 0.274 39 L C -0.652 176.229 176.870 0.018 0.000 1.007 39 L CA -0.787 54.044 54.840 -0.015 0.000 0.818 39 L CB 1.613 43.658 42.059 -0.024 0.000 1.284 39 L HN 0.102 nan 8.230 nan 0.000 0.424 40 L N 2.879 124.131 121.223 0.048 0.000 2.365 40 L HA 0.540 4.881 4.340 0.002 0.000 0.273 40 L C -0.412 176.505 176.870 0.078 0.000 1.000 40 L CA -0.633 54.236 54.840 0.049 0.000 0.819 40 L CB 2.074 44.148 42.059 0.026 0.000 1.284 40 L HN 0.490 nan 8.230 nan 0.000 0.418 41 K N 3.691 124.104 120.400 0.021 0.000 2.404 41 K HA 0.272 4.593 4.320 0.002 0.000 0.257 41 K C -0.583 175.924 176.600 -0.156 0.000 1.026 41 K CA -0.372 55.827 56.287 -0.146 0.000 0.951 41 K CB 0.320 32.802 32.500 -0.029 0.000 1.203 41 K HN 0.698 nan 8.250 nan 0.000 0.446 42 N N 3.369 121.956 118.700 -0.188 0.000 2.746 42 N HA -0.188 4.553 4.740 0.002 0.000 0.250 42 N C 0.548 176.029 175.510 -0.050 0.000 1.055 42 N CA 1.258 54.244 53.050 -0.106 0.000 0.699 42 N CB -1.501 36.926 38.487 -0.101 0.000 0.919 42 N HN 1.070 nan 8.380 nan 0.000 0.548 43 G N -1.326 107.456 108.800 -0.030 0.000 2.284 43 G HA2 -0.352 3.610 3.960 0.002 0.000 0.261 43 G HA3 -0.352 3.610 3.960 0.002 0.000 0.261 43 G C -0.165 174.731 174.900 -0.007 0.000 0.997 43 G CA 0.764 45.857 45.100 -0.011 0.000 0.621 43 G HN 0.455 nan 8.290 nan 0.000 0.534 44 E N 0.761 120.953 120.200 -0.012 0.000 2.227 44 E HA 0.408 4.759 4.350 0.002 0.000 0.282 44 E C 0.677 177.282 176.600 0.008 0.000 1.015 44 E CA -0.778 55.620 56.400 -0.002 0.000 0.823 44 E CB 1.170 30.868 29.700 -0.003 0.000 1.081 44 E HN 0.531 nan 8.360 nan 0.000 0.396 45 R N 3.242 123.747 120.500 0.008 0.000 2.570 45 R HA 0.144 4.486 4.340 0.002 0.000 0.277 45 R C -0.063 176.249 176.300 0.021 0.000 1.039 45 R CA -0.066 56.041 56.100 0.011 0.000 1.065 45 R CB 0.267 30.569 30.300 0.004 0.000 0.964 45 R HN 0.468 nan 8.270 nan 0.000 0.428 46 I N 3.769 124.356 120.570 0.028 0.000 2.428 46 I HA 0.086 4.257 4.170 0.002 0.000 0.296 46 I C 1.134 177.269 176.117 0.030 0.000 0.985 46 I CA -0.673 60.649 61.300 0.037 0.000 1.260 46 I CB 1.802 39.832 38.000 0.049 0.000 1.389 46 I HN 0.689 nan 8.210 nan 0.000 0.484 47 E N 3.677 123.895 120.200 0.031 0.000 2.024 47 E HA -0.008 4.343 4.350 0.002 0.000 0.190 47 E C 0.519 177.135 176.600 0.027 0.000 0.974 47 E CA 0.923 57.339 56.400 0.028 0.000 0.810 47 E CB 0.019 29.734 29.700 0.025 0.000 0.775 47 E HN 0.423 nan 8.360 nan 0.000 0.453 48 K N 2.268 122.683 120.400 0.024 0.000 2.408 48 K HA 0.077 4.399 4.320 0.002 0.000 0.231 48 K C -0.340 176.262 176.600 0.004 0.000 1.261 48 K CA -0.085 56.212 56.287 0.017 0.000 1.193 48 K CB -0.461 32.052 32.500 0.021 0.000 1.431 48 K HN -0.032 nan 8.250 nan 0.000 0.243 49 V N -0.472 119.446 119.914 0.007 0.000 2.384 49 V HA 0.359 4.480 4.120 0.002 0.000 0.287 49 V C 0.078 176.125 176.094 -0.078 0.000 1.020 49 V CA -1.060 61.231 62.300 -0.015 0.000 0.850 49 V CB 1.585 33.452 31.823 0.074 0.000 0.987 49 V HN 0.172 nan 8.190 nan 0.000 0.436 50 E N 4.082 124.080 120.200 -0.337 0.000 2.280 50 E HA 0.518 4.869 4.350 0.002 0.000 0.261 50 E C -0.542 175.698 176.600 -0.600 0.000 1.088 50 E CA -0.325 55.754 56.400 -0.535 0.000 0.915 50 E CB 1.457 30.650 29.700 -0.845 0.000 1.141 50 E HN 1.040 nan 8.360 nan 0.000 0.433 51 H N -2.654 116.082 119.070 -0.556 0.000 2.980 51 H HA 0.375 4.933 4.556 0.003 0.000 0.367 51 H C -0.541 174.693 175.328 -0.157 0.000 1.206 51 H CA -0.849 54.869 56.048 -0.550 0.000 1.126 51 H CB 0.825 29.848 29.762 -1.232 0.000 1.838 51 H HN 0.442 nan 8.280 nan 0.000 0.552 52 S N 1.023 116.772 115.700 0.082 0.000 2.624 52 S HA 0.068 4.540 4.470 0.002 0.000 0.263 52 S C -0.178 174.472 174.600 0.084 0.000 1.287 52 S CA -0.716 57.530 58.200 0.077 0.000 0.990 52 S CB 0.438 63.733 63.200 0.158 0.000 0.950 52 S HN 0.595 nan 8.310 nan 0.000 0.561 53 D N 0.520 120.951 120.400 0.051 0.000 2.443 53 D HA 0.075 4.716 4.640 0.002 0.000 0.234 53 D C 0.001 176.355 176.300 0.090 0.000 1.172 53 D CA 0.003 54.051 54.000 0.080 0.000 0.878 53 D CB 0.040 40.867 40.800 0.046 0.000 1.204 53 D HN 0.532 nan 8.370 nan 0.000 0.453 54 L N 1.187 122.471 121.223 0.101 0.000 2.313 54 L HA 0.162 4.503 4.340 0.002 0.000 0.282 54 L C -0.366 176.528 176.870 0.038 0.000 1.092 54 L CA 0.063 54.952 54.840 0.081 0.000 0.831 54 L CB 0.595 42.711 42.059 0.094 0.000 1.159 54 L HN 0.137 nan 8.230 nan 0.000 0.442 55 S N 5.952 121.526 115.700 -0.209 0.000 2.554 55 S HA 0.764 5.235 4.470 0.002 0.000 0.278 55 S C -0.540 173.911 174.600 -0.248 0.000 1.242 55 S CA -0.436 57.513 58.200 -0.418 0.000 1.051 55 S CB 0.793 63.393 63.200 -0.999 0.000 0.986 55 S HN 0.584 nan 8.310 nan 0.000 0.502 56 F N -0.903 118.828 119.950 -0.365 0.000 2.754 56 F HA 0.871 5.399 4.527 0.002 0.000 0.320 56 F C -0.150 175.442 175.800 -0.346 0.000 1.156 56 F CA -1.125 56.667 58.000 -0.348 0.000 0.950 56 F CB 0.789 39.463 39.000 -0.543 0.000 1.388 56 F HN 0.583 nan 8.300 nan 0.000 0.485 57 S N -0.392 115.206 115.700 -0.171 0.000 2.921 57 S HA 0.496 4.967 4.470 0.002 0.000 0.315 57 S C 0.373 174.905 174.600 -0.114 0.000 1.087 57 S CA -0.824 57.248 58.200 -0.214 0.000 0.877 57 S CB 1.639 64.774 63.200 -0.107 0.000 1.340 57 S HN 0.743 nan 8.310 nan 0.000 0.622 58 K N 0.949 121.318 120.400 -0.051 0.000 2.009 58 K HA -0.138 4.183 4.320 0.002 0.000 0.210 58 K C 1.144 177.819 176.600 0.126 0.000 1.049 58 K CA 2.137 58.438 56.287 0.023 0.000 0.929 58 K CB -0.668 31.862 32.500 0.050 0.000 0.714 58 K HN 0.806 nan 8.250 nan 0.000 0.440 59 D N -1.577 118.926 120.400 0.172 0.000 2.352 59 D HA -0.132 4.509 4.640 0.002 0.000 0.232 59 D C -0.318 176.242 176.300 0.432 0.000 1.055 59 D CA 0.026 54.204 54.000 0.296 0.000 0.891 59 D CB -0.508 40.454 40.800 0.270 0.000 0.897 59 D HN 0.322 nan 8.370 nan 0.000 0.529 60 W N 0.829 122.260 121.300 0.218 0.000 4.141 60 W HA -0.280 4.381 4.660 0.002 0.000 0.336 60 W C 0.200 176.797 176.519 0.129 0.000 1.258 60 W CA 0.589 58.041 57.345 0.178 0.000 0.747 60 W CB -2.412 27.127 29.460 0.131 0.000 2.338 60 W HN 0.170 nan 8.180 nan 0.000 1.410 61 S N 0.875 116.673 115.700 0.163 0.000 2.584 61 S HA 0.665 5.137 4.470 0.002 0.000 0.270 61 S C -0.378 174.250 174.600 0.045 0.000 1.346 61 S CA 0.197 58.265 58.200 -0.220 0.000 1.018 61 S CB 1.280 64.145 63.200 -0.559 0.000 0.899 61 S HN 0.629 nan 8.310 nan 0.000 0.542 62 F N -1.488 118.336 119.950 -0.210 0.000 2.686 62 F HA 0.819 5.347 4.527 0.002 0.000 0.311 62 F C -1.064 174.688 175.800 -0.080 0.000 1.128 62 F CA -1.729 56.206 58.000 -0.108 0.000 0.946 62 F CB 0.627 39.618 39.000 -0.015 0.000 1.336 62 F HN 0.746 nan 8.300 nan 0.000 0.457 63 Y N 0.910 121.217 120.300 0.011 0.000 2.705 63 Y HA 0.946 5.497 4.550 0.002 0.000 0.332 63 Y C -1.877 174.067 175.900 0.072 0.000 1.157 63 Y CA -2.030 55.953 58.100 -0.194 0.000 1.091 63 Y CB 1.755 40.001 38.460 -0.356 0.000 1.301 63 Y HN 1.094 nan 8.280 nan 0.000 0.488 64 L N 1.381 122.710 121.223 0.178 0.000 2.983 64 L HA 0.585 4.926 4.340 0.002 0.000 0.249 64 L C -2.615 174.435 176.870 0.299 0.000 0.963 64 L CA -0.391 54.599 54.840 0.251 0.000 1.011 64 L CB 2.036 44.279 42.059 0.307 0.000 1.607 64 L HN 0.946 nan 8.230 nan 0.000 0.447 65 L N 3.832 125.267 121.223 0.353 0.000 2.410 65 L HA 0.732 5.073 4.340 0.002 0.000 0.270 65 L C -1.757 175.347 176.870 0.390 0.000 0.983 65 L CA -0.006 55.095 54.840 0.436 0.000 0.822 65 L CB 1.712 44.037 42.059 0.443 0.000 1.285 65 L HN 0.579 nan 8.230 nan 0.000 0.409 66 Y N 4.475 124.944 120.300 0.281 0.000 2.487 66 Y HA 0.747 5.299 4.550 0.003 0.000 0.337 66 Y C -0.749 175.289 175.900 0.231 0.000 1.076 66 Y CA -0.254 57.964 58.100 0.198 0.000 1.115 66 Y CB 1.904 40.413 38.460 0.081 0.000 1.235 66 Y HN 0.596 nan 8.280 nan 0.000 0.468 67 Y N -1.797 118.606 120.300 0.171 0.000 2.662 67 Y HA 0.673 5.224 4.550 0.001 0.000 0.334 67 Y C -1.178 174.798 175.900 0.126 0.000 1.185 67 Y CA -1.248 56.902 58.100 0.084 0.000 1.074 67 Y CB 1.480 39.980 38.460 0.068 0.000 1.330 67 Y HN 0.557 nan 8.280 nan 0.000 0.458 68 T N 1.142 115.830 114.554 0.224 0.000 2.894 68 T HA 0.450 4.801 4.350 0.002 0.000 0.309 68 T C -1.481 173.241 174.700 0.036 0.000 1.208 68 T CA -0.626 61.558 62.100 0.140 0.000 1.016 68 T CB 1.278 70.137 68.868 -0.015 0.000 1.192 68 T HN 1.011 nan 8.240 nan 0.000 0.491 69 E N 3.315 123.363 120.200 -0.254 0.000 2.383 69 E HA 0.543 4.895 4.350 0.002 0.000 0.264 69 E C -0.576 175.909 176.600 -0.192 0.000 1.050 69 E CA -0.252 55.636 56.400 -0.853 0.000 0.896 69 E CB 0.235 29.433 29.700 -0.836 0.000 0.982 69 E HN 0.501 nan 8.360 nan 0.000 0.424 70 F N -0.695 118.956 119.950 -0.498 0.000 2.779 70 F HA 0.684 5.212 4.527 0.001 0.000 0.316 70 F C -1.356 174.276 175.800 -0.279 0.000 1.164 70 F CA -0.880 56.915 58.000 -0.343 0.000 0.924 70 F CB 1.302 40.026 39.000 -0.461 0.000 1.348 70 F HN 0.512 nan 8.300 nan 0.000 0.467 71 T N 2.553 116.784 114.554 -0.539 0.000 2.985 71 T HA 0.598 4.949 4.350 0.002 0.000 0.315 71 T C -3.130 171.318 174.700 -0.421 0.000 1.001 71 T CA -1.495 60.251 62.100 -0.591 0.000 1.016 71 T CB 1.126 69.831 68.868 -0.271 0.000 0.993 71 T HN 0.665 nan 8.240 nan 0.000 0.454 72 P HA 0.389 nan 4.420 nan 0.000 0.272 72 P C -0.194 177.167 177.300 0.102 0.000 1.230 72 P CA 0.048 63.121 63.100 -0.044 0.000 0.788 72 P CB 0.882 32.609 31.700 0.046 0.000 0.949 73 T N -2.437 112.261 114.554 0.240 0.000 2.778 73 T HA 0.354 4.705 4.350 0.002 0.000 0.293 73 T C 0.726 175.529 174.700 0.172 0.000 1.144 73 T CA -0.633 61.559 62.100 0.153 0.000 1.010 73 T CB 1.134 70.073 68.868 0.119 0.000 1.325 73 T HN 0.185 nan 8.240 nan 0.000 0.515 74 E N 0.552 120.814 120.200 0.103 0.000 2.158 74 E HA 0.024 4.376 4.350 0.002 0.000 0.191 74 E C 1.859 178.501 176.600 0.070 0.000 0.982 74 E CA 0.916 57.363 56.400 0.078 0.000 0.823 74 E CB -0.363 29.363 29.700 0.044 0.000 0.766 74 E HN 0.827 nan 8.360 nan 0.000 0.468 75 K N 0.683 121.121 120.400 0.064 0.000 2.103 75 K HA -0.013 4.308 4.320 0.002 0.000 0.204 75 K C 0.051 176.670 176.600 0.031 0.000 1.052 75 K CA 1.006 57.317 56.287 0.039 0.000 0.945 75 K CB -0.098 32.420 32.500 0.029 0.000 0.722 75 K HN -0.052 nan 8.250 nan 0.000 0.443 76 D N 1.867 122.301 120.400 0.057 0.000 2.304 76 D HA 0.149 4.790 4.640 0.002 0.000 0.250 76 D C -0.486 175.778 176.300 -0.060 0.000 1.107 76 D CA 0.005 53.977 54.000 -0.046 0.000 0.885 76 D CB 1.102 41.872 40.800 -0.049 0.000 1.192 76 D HN 0.072 nan 8.370 nan 0.000 0.436 77 E N 1.658 121.738 120.200 -0.200 0.000 2.134 77 E HA 0.256 4.608 4.350 0.002 0.000 0.278 77 E C -0.957 175.528 176.600 -0.192 0.000 0.959 77 E CA -0.540 55.812 56.400 -0.079 0.000 0.783 77 E CB 0.868 30.544 29.700 -0.040 0.000 1.095 77 E HN 0.362 nan 8.360 nan 0.000 0.399 78 Y N 0.490 120.944 120.300 0.257 0.000 2.468 78 Y HA 0.684 5.235 4.550 0.002 0.000 0.342 78 Y C 0.268 176.280 175.900 0.187 0.000 1.021 78 Y CA -0.723 57.497 58.100 0.200 0.000 1.079 78 Y CB 2.255 40.831 38.460 0.193 0.000 1.226 78 Y HN 0.541 nan 8.280 nan 0.000 0.460 79 A N 0.821 123.788 122.820 0.245 0.000 2.601 79 A HA 0.606 4.927 4.320 0.002 0.000 0.291 79 A C -1.881 175.752 177.584 0.082 0.000 1.075 79 A CA -0.727 51.407 52.037 0.161 0.000 0.671 79 A CB 0.900 19.972 19.000 0.119 0.000 1.277 79 A HN 0.806 nan 8.150 nan 0.000 0.417 80 c N 0.644 119.284 118.600 0.066 0.000 2.358 80 c HA 0.871 5.442 4.570 0.002 0.000 0.342 80 c C 0.200 174.297 174.090 0.011 0.000 1.234 80 c CA -0.342 55.999 56.329 0.020 0.000 1.969 80 c CB 0.495 43.022 42.510 0.029 0.000 2.346 80 c HN 0.881 nan 8.230 nan 0.000 0.525 81 R N 4.237 124.722 120.500 -0.025 0.000 2.476 81 R HA 0.744 5.085 4.340 0.002 0.000 0.305 81 R C -1.931 174.340 176.300 -0.049 0.000 0.965 81 R CA -0.349 55.738 56.100 -0.022 0.000 0.867 81 R CB 1.455 31.744 30.300 -0.018 0.000 1.176 81 R HN 0.617 nan 8.270 nan 0.000 0.447 82 V N 4.157 124.058 119.914 -0.021 0.000 2.555 82 V HA 0.418 4.539 4.120 0.002 0.000 0.302 82 V C -0.542 175.565 176.094 0.021 0.000 1.038 82 V CA -0.953 61.336 62.300 -0.017 0.000 0.887 82 V CB 2.003 33.827 31.823 0.001 0.000 0.991 82 V HN 0.741 nan 8.190 nan 0.000 0.434 83 N N 3.131 121.848 118.700 0.027 0.000 2.407 83 N HA 0.441 5.182 4.740 0.002 0.000 0.277 83 N C -1.322 174.267 175.510 0.132 0.000 0.995 83 N CA -0.283 52.800 53.050 0.055 0.000 0.903 83 N CB 1.269 39.764 38.487 0.013 0.000 1.218 83 N HN 0.897 nan 8.380 nan 0.000 0.487 84 H N 1.493 120.574 119.070 0.018 0.000 3.046 84 H HA 0.083 4.641 4.556 0.002 0.000 0.363 84 H C 1.183 176.530 175.328 0.033 0.000 1.203 84 H CA -0.521 55.548 56.048 0.034 0.000 1.169 84 H CB 1.793 31.602 29.762 0.078 0.000 1.851 84 H HN 0.212 nan 8.280 nan 0.000 0.546 85 V N 1.799 121.417 119.914 -0.494 0.000 2.277 85 V HA -0.305 3.816 4.120 0.002 0.000 0.253 85 V C 2.165 178.189 176.094 -0.117 0.000 1.067 85 V CA 2.851 64.971 62.300 -0.301 0.000 1.047 85 V CB -1.911 29.711 31.823 -0.336 0.000 0.649 85 V HN 0.870 nan 8.190 nan 0.000 0.447 86 T N -1.439 113.107 114.554 -0.015 0.000 2.977 86 T HA 0.090 4.441 4.350 0.002 0.000 0.271 86 T C 0.620 175.403 174.700 0.139 0.000 1.105 86 T CA 0.744 62.938 62.100 0.156 0.000 1.116 86 T CB -0.841 68.219 68.868 0.321 0.000 0.878 86 T HN 0.514 nan 8.240 nan 0.000 0.509 87 L N 2.376 123.683 121.223 0.140 0.000 2.275 87 L HA 0.393 4.734 4.340 0.002 0.000 0.288 87 L C 1.642 178.541 176.870 0.048 0.000 1.046 87 L CA -0.600 54.296 54.840 0.094 0.000 0.805 87 L CB 1.633 43.757 42.059 0.107 0.000 1.193 87 L HN 0.172 nan 8.230 nan 0.000 0.426 88 S N 1.376 117.098 115.700 0.036 0.000 2.428 88 S HA 0.011 4.482 4.470 0.002 0.000 0.230 88 S C 0.580 175.191 174.600 0.018 0.000 1.014 88 S CA 0.283 58.495 58.200 0.020 0.000 0.957 88 S CB 0.089 63.299 63.200 0.017 0.000 0.784 88 S HN 0.729 nan 8.310 nan 0.000 0.499 89 Q N 0.518 120.333 119.800 0.025 0.000 2.495 89 Q HA 0.529 4.870 4.340 0.002 0.000 0.287 89 Q C -3.117 172.900 176.000 0.028 0.000 1.078 89 Q CA -2.489 53.327 55.803 0.021 0.000 0.793 89 Q CB 1.913 30.661 28.738 0.018 0.000 1.459 89 Q HN 0.034 nan 8.270 nan 0.000 0.422 90 P HA -0.055 nan 4.420 nan 0.000 0.261 90 P C -1.288 176.028 177.300 0.026 0.000 1.183 90 P CA 0.246 63.359 63.100 0.022 0.000 0.761 90 P CB 0.348 32.054 31.700 0.011 0.000 0.785 91 K N 3.882 124.302 120.400 0.033 0.000 2.205 91 K HA 0.457 4.778 4.320 0.002 0.000 0.279 91 K C -0.739 175.879 176.600 0.029 0.000 1.027 91 K CA -0.402 55.905 56.287 0.034 0.000 0.932 91 K CB 0.362 32.888 32.500 0.042 0.000 1.032 91 K HN 0.380 nan 8.250 nan 0.000 0.466 92 I N 4.656 125.246 120.570 0.033 0.000 2.439 92 I HA 0.218 4.390 4.170 0.002 0.000 0.285 92 I C -1.025 175.121 176.117 0.049 0.000 1.021 92 I CA -1.182 60.140 61.300 0.037 0.000 1.091 92 I CB 2.030 40.049 38.000 0.032 0.000 1.242 92 I HN 0.310 nan 8.210 nan 0.000 0.439 93 V N 6.468 126.420 119.914 0.062 0.000 2.435 93 V HA 0.370 4.491 4.120 0.002 0.000 0.290 93 V C 0.144 176.304 176.094 0.110 0.000 1.030 93 V CA -0.822 61.527 62.300 0.083 0.000 0.881 93 V CB 1.709 33.588 31.823 0.094 0.000 0.983 93 V HN 0.629 nan 8.190 nan 0.000 0.445 94 K N 2.749 123.218 120.400 0.115 0.000 2.098 94 K HA 0.288 4.609 4.320 0.002 0.000 0.261 94 K C -0.763 175.974 176.600 0.229 0.000 0.987 94 K CA -0.546 55.834 56.287 0.154 0.000 0.916 94 K CB 1.334 33.897 32.500 0.105 0.000 1.039 94 K HN 0.684 nan 8.250 nan 0.000 0.455 95 W N 3.646 124.999 121.300 0.089 0.000 2.356 95 W HA 0.072 4.734 4.660 0.003 0.000 0.311 95 W C -0.655 175.930 176.519 0.110 0.000 1.328 95 W CA -0.157 57.248 57.345 0.100 0.000 1.251 95 W CB 0.356 29.881 29.460 0.110 0.000 1.280 95 W HN 0.389 nan 8.180 nan 0.000 0.524 96 D N 5.843 126.057 120.400 -0.311 0.000 2.440 96 D HA 0.136 4.777 4.640 0.002 0.000 0.239 96 D C 1.335 177.260 176.300 -0.625 0.000 1.084 96 D CA -0.513 53.222 54.000 -0.442 0.000 0.843 96 D CB 1.017 41.723 40.800 -0.155 0.000 1.097 96 D HN 0.666 nan 8.370 nan 0.000 0.531 97 R N 2.176 122.124 120.500 -0.921 0.000 2.328 97 R HA -0.013 4.328 4.340 0.002 0.000 0.207 97 R C -0.326 175.868 176.300 -0.177 0.000 1.056 97 R CA 0.952 56.705 56.100 -0.579 0.000 1.016 97 R CB 0.217 30.154 30.300 -0.606 0.000 0.872 97 R HN 0.109 nan 8.270 nan 0.000 0.471 98 D N -0.577 119.724 120.400 -0.165 0.000 2.417 98 D HA 0.153 4.794 4.640 0.002 0.000 0.207 98 D C 0.496 176.773 176.300 -0.037 0.000 1.075 98 D CA 0.303 54.261 54.000 -0.069 0.000 0.851 98 D CB 0.385 41.144 40.800 -0.068 0.000 0.976 98 D HN 0.125 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.573 119.600 -0.045 0.000 2.572 99 M HA 0.000 4.481 4.480 0.002 0.000 0.227 99 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 99 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411