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 2uwe_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK 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 0.000 176.315 176.300 0.026 0.000 1.140 0 M CA 0.000 55.310 55.300 0.017 0.000 0.988 0 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 1 I N 2.417 123.001 120.570 0.024 0.000 2.365 1 I HA 0.224 4.395 4.170 0.001 0.000 0.291 1 I C -0.321 175.867 176.117 0.117 0.000 1.004 1 I CA 0.090 61.400 61.300 0.017 0.000 1.311 1 I CB 1.399 39.340 38.000 -0.099 0.000 1.401 1 I HN 0.263 nan 8.210 nan 0.000 0.491 2 Q N 6.960 126.835 119.800 0.125 0.000 2.309 2 Q HA 0.485 4.825 4.340 0.001 0.000 0.270 2 Q C -1.157 174.960 176.000 0.196 0.000 1.023 2 Q CA -0.734 55.191 55.803 0.203 0.000 0.758 2 Q CB 2.310 31.146 28.738 0.163 0.000 1.247 2 Q HN 0.527 nan 8.270 nan 0.000 0.455 3 R N 1.180 121.839 120.500 0.265 0.000 2.437 3 R HA 0.373 4.714 4.340 0.001 0.000 0.310 3 R C -0.271 176.117 176.300 0.148 0.000 0.955 3 R CA -0.598 55.616 56.100 0.190 0.000 0.851 3 R CB 2.007 32.414 30.300 0.179 0.000 1.161 3 R HN 0.366 nan 8.270 nan 0.000 0.446 4 T N 3.566 118.170 114.554 0.083 0.000 2.907 4 T HA 0.268 4.619 4.350 0.001 0.000 0.298 4 T C -2.203 172.480 174.700 -0.028 0.000 1.017 4 T CA -1.676 60.421 62.100 -0.006 0.000 1.118 4 T CB 0.674 69.564 68.868 0.037 0.000 0.948 4 T HN 0.256 nan 8.240 nan 0.000 0.531 5 P HA 0.340 nan 4.420 nan 0.000 0.275 5 P C -1.152 176.148 177.300 -0.000 0.000 1.228 5 P CA -0.505 62.566 63.100 -0.049 0.000 0.786 5 P CB 0.387 31.912 31.700 -0.291 0.000 0.927 6 K N 2.450 122.885 120.400 0.057 0.000 2.211 6 K HA 0.500 4.821 4.320 0.001 0.000 0.275 6 K C -0.262 176.370 176.600 0.054 0.000 1.024 6 K CA -0.130 56.191 56.287 0.057 0.000 0.887 6 K CB 0.534 33.082 32.500 0.080 0.000 1.084 6 K HN 0.367 nan 8.250 nan 0.000 0.463 7 I N 2.785 123.390 120.570 0.059 0.000 2.378 7 I HA 0.224 4.394 4.170 0.001 0.000 0.291 7 I C -0.427 175.778 176.117 0.148 0.000 0.992 7 I CA -0.633 60.714 61.300 0.079 0.000 1.154 7 I CB 1.545 39.565 38.000 0.033 0.000 1.315 7 I HN 0.363 nan 8.210 nan 0.000 0.448 8 Q N 5.745 125.692 119.800 0.244 0.000 2.309 8 Q HA 0.550 4.890 4.340 0.001 0.000 0.270 8 Q C -1.333 174.943 176.000 0.459 0.000 1.023 8 Q CA -0.772 55.226 55.803 0.325 0.000 0.758 8 Q CB 3.171 32.097 28.738 0.314 0.000 1.247 8 Q HN 0.428 nan 8.270 nan 0.000 0.455 9 V N 3.915 124.065 119.914 0.393 0.000 2.398 9 V HA 0.600 4.721 4.120 0.001 0.000 0.286 9 V C -0.824 175.567 176.094 0.495 0.000 1.026 9 V CA -0.654 61.839 62.300 0.321 0.000 0.868 9 V CB -0.096 31.866 31.823 0.231 0.000 0.982 9 V HN 0.723 nan 8.190 nan 0.000 0.443 10 Y N 1.651 122.005 120.300 0.090 0.000 2.713 10 Y HA 0.786 5.336 4.550 0.000 0.000 0.335 10 Y C -0.339 175.522 175.900 -0.066 0.000 1.222 10 Y CA -1.404 56.787 58.100 0.151 0.000 1.061 10 Y CB 1.017 39.573 38.460 0.159 0.000 1.314 10 Y HN 0.545 nan 8.280 nan 0.000 0.453 11 S N 0.766 116.576 115.700 0.184 0.000 2.565 11 S HA 0.458 4.929 4.470 0.001 0.000 0.290 11 S C 0.747 175.437 174.600 0.150 0.000 1.150 11 S CA -0.576 57.669 58.200 0.075 0.000 1.058 11 S CB 2.257 65.622 63.200 0.275 0.000 1.032 11 S HN 1.023 nan 8.310 nan 0.000 0.510 12 R N 0.933 121.465 120.500 0.053 0.000 2.080 12 R HA -0.097 4.243 4.340 0.001 0.000 0.236 12 R C 0.184 176.352 176.300 -0.220 0.000 1.137 12 R CA 1.443 57.477 56.100 -0.110 0.000 0.943 12 R CB -0.245 29.942 30.300 -0.189 0.000 0.846 12 R HN 0.786 nan 8.270 nan 0.000 0.431 13 H N -0.543 118.621 119.070 0.157 0.000 2.616 13 H HA 0.313 4.869 4.556 0.001 0.000 0.353 13 H C -2.280 173.141 175.328 0.155 0.000 1.170 13 H CA -2.753 53.372 56.048 0.128 0.000 1.212 13 H CB 1.204 31.025 29.762 0.098 0.000 1.653 13 H HN 0.071 nan 8.280 nan 0.000 0.537 14 P HA 0.000 nan 4.420 nan 0.000 0.260 14 P C -0.534 176.890 177.300 0.206 0.000 1.185 14 P CA 0.066 63.291 63.100 0.207 0.000 0.763 14 P CB 0.079 31.865 31.700 0.144 0.000 0.776 15 A N 4.239 127.217 122.820 0.262 0.000 2.524 15 A HA 0.134 4.454 4.320 0.001 0.000 0.250 15 A C 0.232 177.906 177.584 0.150 0.000 1.078 15 A CA 0.221 52.415 52.037 0.262 0.000 0.761 15 A CB -0.224 19.087 19.000 0.517 0.000 1.012 15 A HN 0.535 nan 8.150 nan 0.000 0.500 16 E N 2.443 122.692 120.200 0.082 0.000 2.241 16 E HA 0.172 4.523 4.350 0.001 0.000 0.263 16 E C -1.029 175.580 176.600 0.015 0.000 0.882 16 E CA -1.056 55.371 56.400 0.045 0.000 0.769 16 E CB 1.234 30.949 29.700 0.025 0.000 1.185 16 E HN 0.704 nan 8.360 nan 0.000 0.415 17 N N 1.236 119.953 118.700 0.029 0.000 2.357 17 N HA 0.028 4.768 4.740 0.001 0.000 0.257 17 N C 1.012 176.517 175.510 -0.008 0.000 1.250 17 N CA 1.433 54.495 53.050 0.020 0.000 0.862 17 N CB 0.893 39.402 38.487 0.037 0.000 1.066 17 N HN 0.924 nan 8.380 nan 0.000 0.468 18 G N 1.251 110.034 108.800 -0.028 0.000 2.176 18 G HA2 -0.291 3.669 3.960 0.001 0.000 0.253 18 G HA3 -0.291 3.669 3.960 0.001 0.000 0.253 18 G C -0.072 174.793 174.900 -0.059 0.000 0.979 18 G CA 0.088 45.166 45.100 -0.036 0.000 0.641 18 G HN 0.550 nan 8.290 nan 0.000 0.530 19 K N 1.339 121.689 120.400 -0.083 0.000 2.274 19 K HA 0.535 4.855 4.320 0.001 0.000 0.262 19 K C 0.539 177.044 176.600 -0.160 0.000 0.961 19 K CA 0.007 56.238 56.287 -0.093 0.000 0.833 19 K CB 1.617 34.079 32.500 -0.064 0.000 1.102 19 K HN 0.378 nan 8.250 nan 0.000 0.436 20 S N 2.512 118.125 115.700 -0.146 0.000 2.552 20 S HA 0.095 4.565 4.470 0.001 0.000 0.289 20 S C 0.107 174.603 174.600 -0.173 0.000 1.304 20 S CA -0.393 57.691 58.200 -0.195 0.000 1.063 20 S CB 0.517 63.636 63.200 -0.136 0.000 0.848 20 S HN 0.661 nan 8.310 nan 0.000 0.499 21 N N 0.210 118.743 118.700 -0.278 0.000 3.316 21 N HA 0.579 5.319 4.740 0.001 0.000 0.300 21 N C -2.069 173.422 175.510 -0.031 0.000 1.567 21 N CA -0.901 52.110 53.050 -0.064 0.000 0.821 21 N CB 1.069 39.459 38.487 -0.161 0.000 1.748 21 N HN 0.584 nan 8.380 nan 0.000 0.603 22 F N 0.800 120.897 119.950 0.246 0.000 2.547 22 F HA 0.488 5.015 4.527 0.000 0.000 0.316 22 F C -0.256 175.558 175.800 0.024 0.000 1.121 22 F CA -0.740 57.378 58.000 0.197 0.000 0.911 22 F CB 1.652 40.687 39.000 0.057 0.000 1.179 22 F HN 0.209 nan 8.300 nan 0.000 0.443 23 L N 5.273 126.361 121.223 -0.226 0.000 2.264 23 L HA 0.506 4.846 4.340 0.001 0.000 0.289 23 L C -0.856 175.773 176.870 -0.401 0.000 1.044 23 L CA -0.153 54.210 54.840 -0.794 0.000 0.807 23 L CB 0.194 41.331 42.059 -1.537 0.000 1.192 23 L HN 0.439 nan 8.230 nan 0.000 0.425 24 N N 3.844 122.235 118.700 -0.515 0.000 2.399 24 N HA 0.384 5.124 4.740 0.001 0.000 0.295 24 N C -1.317 173.950 175.510 -0.405 0.000 1.048 24 N CA -0.337 52.423 53.050 -0.484 0.000 0.886 24 N CB 1.847 39.751 38.487 -0.971 0.000 1.185 24 N HN 0.588 nan 8.380 nan 0.000 0.487 25 c N 3.346 121.905 118.600 -0.069 0.000 2.340 25 c HA 0.463 5.033 4.570 0.001 0.000 0.323 25 c C -1.079 173.195 174.090 0.307 0.000 1.260 25 c CA -0.720 55.663 56.329 0.090 0.000 1.464 25 c CB -1.006 41.530 42.510 0.045 0.000 2.156 25 c HN 0.690 nan 8.230 nan 0.000 0.476 26 Y N 6.575 127.033 120.300 0.264 0.000 2.356 26 Y HA 0.565 5.116 4.550 0.001 0.000 0.334 26 Y C -0.127 175.931 175.900 0.263 0.000 0.958 26 Y CA -0.693 57.602 58.100 0.325 0.000 1.196 26 Y CB 1.252 39.965 38.460 0.422 0.000 1.137 26 Y HN 0.658 nan 8.280 nan 0.000 0.485 27 V N 3.694 123.581 119.914 -0.046 0.000 2.394 27 V HA 0.851 4.972 4.120 0.001 0.000 0.282 27 V C -0.267 175.808 176.094 -0.032 0.000 1.031 27 V CA -0.337 61.917 62.300 -0.077 0.000 0.881 27 V CB 0.534 32.249 31.823 -0.181 0.000 0.982 27 V HN 0.774 nan 8.190 nan 0.000 0.451 28 S N 2.136 117.865 115.700 0.048 0.000 2.627 28 S HA 0.862 5.332 4.470 0.001 0.000 0.283 28 S C 0.667 175.439 174.600 0.286 0.000 1.127 28 S CA -0.086 58.197 58.200 0.138 0.000 0.863 28 S CB 1.454 64.599 63.200 -0.091 0.000 1.121 28 S HN 2.556 nan 8.310 nan 0.000 0.479 29 G N 0.382 109.299 108.800 0.195 0.000 2.153 29 G HA2 -0.196 3.764 3.960 0.001 0.000 0.252 29 G HA3 -0.196 3.764 3.960 0.001 0.000 0.252 29 G C -0.241 174.772 174.900 0.188 0.000 0.994 29 G CA 0.593 45.781 45.100 0.147 0.000 0.698 29 G HN 1.594 nan 8.290 nan 0.000 0.521 30 F N -1.005 119.016 119.950 0.117 0.000 2.432 30 F HA 0.902 5.429 4.527 -0.000 0.000 0.329 30 F C -0.006 176.003 175.800 0.349 0.000 1.076 30 F CA -2.172 55.871 58.000 0.071 0.000 1.018 30 F CB 1.275 40.155 39.000 -0.200 0.000 1.201 30 F HN 0.179 nan 8.300 nan 0.000 0.489 31 H N 1.671 120.973 119.070 0.387 0.000 3.087 31 H HA 0.388 4.944 4.556 0.000 0.000 0.348 31 H C -2.872 172.733 175.328 0.462 0.000 1.092 31 H CA -1.502 54.801 56.048 0.425 0.000 1.285 31 H CB 2.715 32.614 29.762 0.229 0.000 1.875 31 H HN 0.495 nan 8.280 nan 0.000 0.512 32 P HA 0.047 nan 4.420 nan 0.000 0.293 32 P C 0.400 177.735 177.300 0.059 0.000 1.298 32 P CA -0.170 62.929 63.100 -0.003 0.000 0.757 32 P CB 0.816 32.507 31.700 -0.015 0.000 1.262 33 S N -2.820 112.644 115.700 -0.392 0.000 2.496 33 S HA -0.032 4.439 4.470 0.001 0.000 0.224 33 S C 0.694 175.247 174.600 -0.077 0.000 0.996 33 S CA 0.253 58.082 58.200 -0.619 0.000 0.927 33 S CB -0.909 61.448 63.200 -1.405 0.000 0.774 33 S HN 0.392 nan 8.310 nan 0.000 0.524 34 D N 1.388 121.738 120.400 -0.083 0.000 2.401 34 D HA 0.414 5.055 4.640 0.001 0.000 0.254 34 D C -0.660 175.620 176.300 -0.034 0.000 1.192 34 D CA 0.223 54.179 54.000 -0.073 0.000 0.885 34 D CB 0.188 40.919 40.800 -0.114 0.000 1.147 34 D HN 0.447 nan 8.370 nan 0.000 0.478 35 I N 2.156 122.700 120.570 -0.043 0.000 2.775 35 I HA 0.245 4.415 4.170 0.001 0.000 0.295 35 I C -1.243 174.795 176.117 -0.131 0.000 1.287 35 I CA -0.661 60.585 61.300 -0.090 0.000 1.029 35 I CB 1.750 39.596 38.000 -0.257 0.000 1.282 35 I HN 0.250 nan 8.210 nan 0.000 0.426 36 E N 5.857 125.962 120.200 -0.159 0.000 2.158 36 E HA 0.576 4.927 4.350 0.001 0.000 0.271 36 E C -1.499 174.933 176.600 -0.280 0.000 0.911 36 E CA -0.714 55.578 56.400 -0.179 0.000 0.767 36 E CB 2.680 32.304 29.700 -0.126 0.000 1.120 36 E HN 0.250 nan 8.360 nan 0.000 0.405 37 V N 3.507 123.166 119.914 -0.424 0.000 2.577 37 V HA 0.333 4.453 4.120 0.001 0.000 0.303 37 V C -0.680 175.130 176.094 -0.473 0.000 1.042 37 V CA -0.854 61.074 62.300 -0.620 0.000 0.872 37 V CB 2.014 33.054 31.823 -1.305 0.000 0.998 37 V HN 0.669 nan 8.190 nan 0.000 0.423 38 D N 3.791 124.017 120.400 -0.290 0.000 2.619 38 D HA 0.584 5.224 4.640 0.001 0.000 0.241 38 D C -0.829 175.400 176.300 -0.119 0.000 1.087 38 D CA -0.321 53.582 54.000 -0.162 0.000 0.851 38 D CB 2.978 43.717 40.800 -0.102 0.000 1.474 38 D HN 0.307 nan 8.370 nan 0.000 0.478 39 L N 1.996 123.179 121.223 -0.067 0.000 2.307 39 L HA 0.487 4.827 4.340 0.001 0.000 0.282 39 L C -0.329 176.536 176.870 -0.009 0.000 1.051 39 L CA -0.629 54.188 54.840 -0.039 0.000 0.804 39 L CB 1.120 43.154 42.059 -0.043 0.000 1.197 39 L HN 0.125 nan 8.230 nan 0.000 0.431 40 L N 3.700 124.932 121.223 0.015 0.000 2.346 40 L HA 0.538 4.878 4.340 0.001 0.000 0.276 40 L C -0.372 176.504 176.870 0.011 0.000 1.006 40 L CA -0.654 54.191 54.840 0.009 0.000 0.817 40 L CB 2.005 44.060 42.059 -0.005 0.000 1.272 40 L HN 0.497 nan 8.230 nan 0.000 0.421 41 K N 3.470 123.836 120.400 -0.057 0.000 2.425 41 K HA 0.276 4.596 4.320 0.001 0.000 0.259 41 K C -0.393 176.092 176.600 -0.192 0.000 0.978 41 K CA -0.445 55.694 56.287 -0.246 0.000 0.883 41 K CB 0.573 32.980 32.500 -0.155 0.000 1.110 41 K HN 0.648 nan 8.250 nan 0.000 0.436 42 N N 3.243 121.810 118.700 -0.222 0.000 2.727 42 N HA -0.208 4.532 4.740 0.001 0.000 0.249 42 N C 0.448 175.918 175.510 -0.066 0.000 1.048 42 N CA 1.419 54.397 53.050 -0.120 0.000 0.714 42 N CB -1.278 37.147 38.487 -0.104 0.000 0.959 42 N HN 1.108 nan 8.380 nan 0.000 0.544 43 G N -0.520 108.248 108.800 -0.053 0.000 2.162 43 G HA2 -0.344 3.616 3.960 0.001 0.000 0.260 43 G HA3 -0.344 3.616 3.960 0.001 0.000 0.260 43 G C -0.221 174.662 174.900 -0.029 0.000 0.976 43 G CA 0.761 45.842 45.100 -0.031 0.000 0.655 43 G HN 0.688 nan 8.290 nan 0.000 0.533 44 E N 0.001 120.179 120.200 -0.036 0.000 2.171 44 E HA 0.504 4.855 4.350 0.001 0.000 0.271 44 E C 0.529 177.117 176.600 -0.020 0.000 0.916 44 E CA -1.090 55.294 56.400 -0.026 0.000 0.774 44 E CB 0.757 30.441 29.700 -0.026 0.000 1.128 44 E HN 0.279 nan 8.360 nan 0.000 0.403 45 R N 4.584 125.075 120.500 -0.016 0.000 2.484 45 R HA 0.084 4.425 4.340 0.001 0.000 0.293 45 R C -0.254 176.045 176.300 -0.001 0.000 1.023 45 R CA 0.087 56.179 56.100 -0.012 0.000 1.037 45 R CB 0.220 30.511 30.300 -0.015 0.000 0.951 45 R HN 0.521 nan 8.270 nan 0.000 0.418 46 I N 4.665 125.239 120.570 0.006 0.000 2.416 46 I HA -0.012 4.158 4.170 0.001 0.000 0.288 46 I C 1.272 177.397 176.117 0.013 0.000 1.051 46 I CA -0.002 61.309 61.300 0.018 0.000 1.375 46 I CB 1.528 39.547 38.000 0.031 0.000 1.407 46 I HN 0.724 nan 8.210 nan 0.000 0.516 47 E N 4.546 124.754 120.200 0.014 0.000 2.008 47 E HA -0.095 4.255 4.350 0.001 0.000 0.191 47 E C 0.324 176.931 176.600 0.011 0.000 0.986 47 E CA 1.099 57.506 56.400 0.011 0.000 0.807 47 E CB 0.116 29.822 29.700 0.010 0.000 0.766 47 E HN 0.447 nan 8.360 nan 0.000 0.450 48 K N 1.593 121.999 120.400 0.009 0.000 2.155 48 K HA 0.185 4.505 4.320 0.001 0.000 0.240 48 K C -1.296 175.296 176.600 -0.012 0.000 1.193 48 K CA -0.183 56.105 56.287 0.001 0.000 1.104 48 K CB 0.688 33.191 32.500 0.005 0.000 1.558 48 K HN -0.089 nan 8.250 nan 0.000 0.313 49 V N 2.491 122.397 119.914 -0.012 0.000 2.409 49 V HA 0.211 4.331 4.120 0.001 0.000 0.291 49 V C -0.039 176.002 176.094 -0.089 0.000 1.020 49 V CA -0.870 61.411 62.300 -0.032 0.000 0.848 49 V CB 1.636 33.489 31.823 0.050 0.000 0.990 49 V HN 0.546 nan 8.190 nan 0.000 0.430 50 E N 4.006 124.007 120.200 -0.331 0.000 2.222 50 E HA 0.588 4.938 4.350 0.001 0.000 0.267 50 E C -1.055 175.156 176.600 -0.648 0.000 0.963 50 E CA -0.732 55.371 56.400 -0.495 0.000 0.837 50 E CB 1.908 31.220 29.700 -0.647 0.000 1.183 50 E HN 0.881 nan 8.360 nan 0.000 0.403 51 H N -1.516 117.210 119.070 -0.573 0.000 2.821 51 H HA 0.372 4.927 4.556 -0.000 0.000 0.373 51 H C -0.595 174.636 175.328 -0.163 0.000 1.165 51 H CA -1.034 54.670 56.048 -0.573 0.000 1.154 51 H CB 1.091 30.120 29.762 -1.222 0.000 1.765 51 H HN 0.523 nan 8.280 nan 0.000 0.549 52 S N 1.441 117.177 115.700 0.059 0.000 2.596 52 S HA 0.050 4.520 4.470 0.001 0.000 0.260 52 S C -0.137 174.487 174.600 0.041 0.000 1.336 52 S CA -0.651 57.603 58.200 0.090 0.000 0.993 52 S CB 0.459 63.779 63.200 0.200 0.000 0.923 52 S HN 0.621 nan 8.310 nan 0.000 0.567 53 D N 0.748 121.165 120.400 0.029 0.000 2.345 53 D HA 0.202 4.842 4.640 0.001 0.000 0.247 53 D C 0.084 176.416 176.300 0.053 0.000 1.108 53 D CA -0.429 53.591 54.000 0.034 0.000 0.894 53 D CB 0.645 41.450 40.800 0.009 0.000 1.203 53 D HN 0.466 nan 8.370 nan 0.000 0.430 54 L N 1.817 123.084 121.223 0.073 0.000 2.559 54 L HA 0.061 4.401 4.340 0.001 0.000 0.274 54 L C 0.186 177.066 176.870 0.016 0.000 1.205 54 L CA 1.051 55.931 54.840 0.066 0.000 0.907 54 L CB 0.205 42.312 42.059 0.079 0.000 1.153 54 L HN 0.286 nan 8.230 nan 0.000 0.490 55 S N 3.724 119.333 115.700 -0.153 0.000 2.685 55 S HA 0.875 5.345 4.470 0.001 0.000 0.282 55 S C -1.077 173.283 174.600 -0.400 0.000 1.159 55 S CA -0.496 57.494 58.200 -0.350 0.000 0.833 55 S CB 0.919 63.808 63.200 -0.518 0.000 1.151 55 S HN 0.514 nan 8.310 nan 0.000 0.485 56 F N -0.752 119.015 119.950 -0.305 0.000 2.664 56 F HA 0.854 5.381 4.527 -0.000 0.000 0.317 56 F C -0.182 175.671 175.800 0.088 0.000 1.108 56 F CA -0.915 56.971 58.000 -0.191 0.000 0.957 56 F CB 0.949 39.724 39.000 -0.375 0.000 1.365 56 F HN 0.398 nan 8.300 nan 0.000 0.475 57 S N 0.280 116.165 115.700 0.309 0.000 2.738 57 S HA 0.287 4.757 4.470 0.001 0.000 0.284 57 S C 1.010 175.595 174.600 -0.026 0.000 1.146 57 S CA -0.747 57.537 58.200 0.141 0.000 0.997 57 S CB 1.536 64.801 63.200 0.108 0.000 1.081 57 S HN 0.800 nan 8.310 nan 0.000 0.553 58 K N 1.065 121.383 120.400 -0.137 0.000 2.113 58 K HA -0.184 4.136 4.320 0.001 0.000 0.208 58 K C 0.823 177.135 176.600 -0.480 0.000 1.047 58 K CA 1.923 58.031 56.287 -0.300 0.000 0.928 58 K CB -0.283 32.101 32.500 -0.193 0.000 0.716 58 K HN 0.683 nan 8.250 nan 0.000 0.446 59 D N -1.615 118.626 120.400 -0.266 0.000 2.325 59 D HA -0.121 4.519 4.640 0.001 0.000 0.234 59 D C -0.290 175.967 176.300 -0.072 0.000 1.122 59 D CA 0.051 53.938 54.000 -0.188 0.000 0.850 59 D CB -0.692 40.078 40.800 -0.050 0.000 0.921 59 D HN 0.486 nan 8.370 nan 0.000 0.513 60 W N 0.220 121.487 121.300 -0.054 0.000 2.062 60 W HA -0.286 4.375 4.660 0.002 0.000 0.257 60 W C 0.421 176.734 176.519 -0.343 0.000 1.024 60 W CA 0.481 57.679 57.345 -0.245 0.000 0.471 60 W CB -2.480 26.784 29.460 -0.327 0.000 2.039 60 W HN 0.223 nan 8.180 nan 0.000 1.321 61 S N 0.594 116.285 115.700 -0.015 0.000 2.565 61 S HA 0.607 5.077 4.470 0.001 0.000 0.276 61 S C -0.138 174.348 174.600 -0.191 0.000 1.326 61 S CA -0.722 57.441 58.200 -0.061 0.000 1.045 61 S CB 0.805 64.025 63.200 0.035 0.000 0.918 61 S HN 0.068 nan 8.310 nan 0.000 0.505 62 F N 1.958 121.735 119.950 -0.288 0.000 2.380 62 F HA 0.527 5.054 4.527 -0.000 0.000 0.325 62 F C 0.266 175.768 175.800 -0.496 0.000 1.136 62 F CA -0.469 57.197 58.000 -0.558 0.000 1.171 62 F CB 0.672 39.030 39.000 -1.070 0.000 1.230 62 F HN 0.758 nan 8.300 nan 0.000 0.554 63 Y N -0.290 120.026 120.300 0.027 0.000 2.513 63 Y HA 0.815 5.366 4.550 0.002 0.000 0.340 63 Y C -2.061 174.009 175.900 0.284 0.000 1.055 63 Y CA -1.823 56.362 58.100 0.142 0.000 1.020 63 Y CB 1.017 39.502 38.460 0.042 0.000 1.301 63 Y HN 0.474 nan 8.280 nan 0.000 0.453 64 L N 3.915 125.412 121.223 0.458 0.000 2.434 64 L HA 0.562 4.902 4.340 0.001 0.000 0.260 64 L C -1.615 175.552 176.870 0.496 0.000 0.983 64 L CA -1.107 53.997 54.840 0.441 0.000 0.820 64 L CB 2.590 44.927 42.059 0.463 0.000 1.361 64 L HN 0.762 nan 8.230 nan 0.000 0.410 65 L N 2.337 123.863 121.223 0.505 0.000 2.298 65 L HA 0.530 4.870 4.340 0.001 0.000 0.284 65 L C -1.407 175.710 176.870 0.412 0.000 1.013 65 L CA 0.068 55.233 54.840 0.541 0.000 0.824 65 L CB 0.783 43.123 42.059 0.467 0.000 1.221 65 L HN 0.272 nan 8.230 nan 0.000 0.418 66 Y N 5.470 125.943 120.300 0.289 0.000 2.342 66 Y HA 0.614 5.164 4.550 0.000 0.000 0.334 66 Y C -0.651 175.360 175.900 0.185 0.000 1.067 66 Y CA -0.130 58.074 58.100 0.173 0.000 1.128 66 Y CB 1.427 39.921 38.460 0.056 0.000 1.200 66 Y HN 0.588 nan 8.280 nan 0.000 0.464 67 Y N -0.660 119.716 120.300 0.126 0.000 2.552 67 Y HA 0.719 5.270 4.550 0.000 0.000 0.337 67 Y C -1.042 174.921 175.900 0.104 0.000 1.094 67 Y CA -1.232 56.907 58.100 0.064 0.000 1.028 67 Y CB 1.678 40.167 38.460 0.048 0.000 1.321 67 Y HN 0.504 nan 8.280 nan 0.000 0.456 68 T N 1.671 116.332 114.554 0.179 0.000 2.916 68 T HA 0.273 4.623 4.350 0.001 0.000 0.305 68 T C -1.536 173.185 174.700 0.035 0.000 1.119 68 T CA -0.655 61.505 62.100 0.100 0.000 1.008 68 T CB 1.596 70.453 68.868 -0.018 0.000 1.129 68 T HN 0.889 nan 8.240 nan 0.000 0.480 69 E N 3.015 123.108 120.200 -0.177 0.000 2.344 69 E HA 0.476 4.826 4.350 0.001 0.000 0.270 69 E C -0.914 175.591 176.600 -0.159 0.000 1.021 69 E CA -0.344 55.674 56.400 -0.638 0.000 0.887 69 E CB 0.318 29.580 29.700 -0.730 0.000 0.997 69 E HN 0.439 nan 8.360 nan 0.000 0.429 70 F N 0.628 120.320 119.950 -0.429 0.000 2.645 70 F HA 0.469 4.997 4.527 0.001 0.000 0.310 70 F C -1.417 174.244 175.800 -0.231 0.000 1.102 70 F CA -1.250 56.580 58.000 -0.285 0.000 0.952 70 F CB 1.347 40.120 39.000 -0.378 0.000 1.326 70 F HN 0.080 nan 8.300 nan 0.000 0.456 71 T N 4.272 118.585 114.554 -0.402 0.000 2.874 71 T HA 0.421 4.771 4.350 0.001 0.000 0.321 71 T C -2.790 171.680 174.700 -0.383 0.000 1.075 71 T CA -1.156 60.674 62.100 -0.451 0.000 0.966 71 T CB 0.817 69.576 68.868 -0.182 0.000 1.001 71 T HN 0.427 nan 8.240 nan 0.000 0.476 72 P HA 0.183 nan 4.420 nan 0.000 0.268 72 P C -0.034 177.321 177.300 0.091 0.000 1.204 72 P CA -0.063 62.981 63.100 -0.093 0.000 0.768 72 P CB 0.585 32.282 31.700 -0.005 0.000 0.842 73 T N -1.904 112.793 114.554 0.239 0.000 2.888 73 T HA 0.258 4.608 4.350 0.001 0.000 0.288 73 T C 1.036 175.838 174.700 0.171 0.000 1.063 73 T CA -0.685 61.510 62.100 0.158 0.000 1.010 73 T CB 1.781 70.724 68.868 0.126 0.000 1.214 73 T HN 0.404 nan 8.240 nan 0.000 0.533 74 E N 0.322 120.584 120.200 0.104 0.000 2.072 74 E HA -0.100 4.251 4.350 0.001 0.000 0.191 74 E C 1.492 178.140 176.600 0.081 0.000 0.985 74 E CA 1.054 57.501 56.400 0.079 0.000 0.801 74 E CB 0.010 29.739 29.700 0.048 0.000 0.750 74 E HN 0.609 nan 8.360 nan 0.000 0.452 75 K N 0.163 120.609 120.400 0.076 0.000 2.374 75 K HA 0.084 4.404 4.320 0.001 0.000 0.196 75 K C -0.411 176.221 176.600 0.052 0.000 1.023 75 K CA -0.175 56.144 56.287 0.053 0.000 1.103 75 K CB 0.601 33.121 32.500 0.033 0.000 0.848 75 K HN 0.034 nan 8.250 nan 0.000 0.528 76 D N 2.459 122.915 120.400 0.093 0.000 2.277 76 D HA 0.088 4.728 4.640 0.001 0.000 0.249 76 D C -0.382 175.941 176.300 0.038 0.000 1.134 76 D CA 0.267 54.283 54.000 0.026 0.000 0.863 76 D CB 1.072 41.914 40.800 0.070 0.000 1.143 76 D HN 0.061 nan 8.370 nan 0.000 0.458 77 E N 1.674 121.813 120.200 -0.102 0.000 2.231 77 E HA 0.339 4.689 4.350 0.001 0.000 0.277 77 E C -0.791 175.684 176.600 -0.208 0.000 0.999 77 E CA -0.560 55.833 56.400 -0.011 0.000 0.827 77 E CB 1.292 30.994 29.700 0.003 0.000 1.101 77 E HN 0.346 nan 8.360 nan 0.000 0.393 78 Y N 0.242 120.699 120.300 0.260 0.000 2.499 78 Y HA 0.656 5.206 4.550 0.000 0.000 0.347 78 Y C 0.009 176.005 175.900 0.160 0.000 0.987 78 Y CA -0.731 57.471 58.100 0.169 0.000 1.044 78 Y CB 2.269 40.785 38.460 0.092 0.000 1.245 78 Y HN 0.592 nan 8.280 nan 0.000 0.461 79 A N 0.658 123.600 122.820 0.205 0.000 2.602 79 A HA 0.732 5.053 4.320 0.001 0.000 0.290 79 A C -1.875 175.744 177.584 0.059 0.000 1.114 79 A CA -0.749 51.368 52.037 0.134 0.000 0.683 79 A CB 1.294 20.346 19.000 0.087 0.000 1.281 79 A HN 0.825 nan 8.150 nan 0.000 0.416 80 c N 0.638 119.261 118.600 0.038 0.000 2.369 80 c HA 0.807 5.377 4.570 0.001 0.000 0.322 80 c C -0.100 173.971 174.090 -0.033 0.000 1.258 80 c CA -0.469 55.851 56.329 -0.015 0.000 1.487 80 c CB 0.284 42.787 42.510 -0.013 0.000 2.165 80 c HN 0.870 nan 8.230 nan 0.000 0.483 81 R N 4.780 125.239 120.500 -0.069 0.000 2.295 81 R HA 0.769 5.109 4.340 0.001 0.000 0.324 81 R C -1.618 174.609 176.300 -0.122 0.000 0.968 81 R CA -0.287 55.768 56.100 -0.074 0.000 0.837 81 R CB 1.229 31.493 30.300 -0.061 0.000 1.133 81 R HN 0.652 nan 8.270 nan 0.000 0.450 82 V N 4.519 124.367 119.914 -0.110 0.000 2.588 82 V HA 0.382 4.503 4.120 0.001 0.000 0.304 82 V C -0.521 175.513 176.094 -0.100 0.000 1.042 82 V CA -0.891 61.321 62.300 -0.147 0.000 0.877 82 V CB 1.860 33.582 31.823 -0.168 0.000 0.996 82 V HN 0.842 nan 8.190 nan 0.000 0.425 83 N N 2.303 120.941 118.700 -0.102 0.000 2.284 83 N HA 0.523 5.263 4.740 0.001 0.000 0.300 83 N C -1.565 173.939 175.510 -0.009 0.000 1.047 83 N CA -0.528 52.491 53.050 -0.051 0.000 0.821 83 N CB 1.431 39.883 38.487 -0.058 0.000 1.337 83 N HN 0.880 nan 8.380 nan 0.000 0.482 84 H N 2.348 121.362 119.070 -0.093 0.000 3.016 84 H HA 0.103 4.660 4.556 0.001 0.000 0.362 84 H C 0.195 175.506 175.328 -0.029 0.000 1.233 84 H CA -0.529 55.475 56.048 -0.073 0.000 1.124 84 H CB 2.158 31.874 29.762 -0.077 0.000 1.850 84 H HN 0.359 nan 8.280 nan 0.000 0.549 85 V N 2.905 122.561 119.914 -0.430 0.000 2.568 85 V HA -0.234 3.886 4.120 0.001 0.000 0.253 85 V C 2.136 178.223 176.094 -0.011 0.000 1.072 85 V CA 3.033 65.210 62.300 -0.204 0.000 1.084 85 V CB -0.606 31.069 31.823 -0.246 0.000 0.676 85 V HN 0.923 nan 8.190 nan 0.000 0.469 86 T N -2.042 112.614 114.554 0.171 0.000 3.055 86 T HA 0.109 4.459 4.350 0.001 0.000 0.265 86 T C 0.610 175.381 174.700 0.119 0.000 1.111 86 T CA 0.366 62.584 62.100 0.196 0.000 1.118 86 T CB -0.357 68.687 68.868 0.294 0.000 0.909 86 T HN 0.378 nan 8.240 nan 0.000 0.501 87 L N 1.524 122.812 121.223 0.107 0.000 2.282 87 L HA 0.478 4.818 4.340 0.001 0.000 0.288 87 L C 1.495 178.382 176.870 0.028 0.000 1.033 87 L CA -0.620 54.254 54.840 0.058 0.000 0.807 87 L CB 1.721 43.810 42.059 0.051 0.000 1.209 87 L HN 0.002 nan 8.230 nan 0.000 0.423 88 S N 1.705 117.416 115.700 0.019 0.000 2.461 88 S HA 0.012 4.482 4.470 0.001 0.000 0.228 88 S C 0.447 175.047 174.600 0.000 0.000 1.005 88 S CA 0.834 59.039 58.200 0.008 0.000 0.942 88 S CB 0.146 63.351 63.200 0.009 0.000 0.776 88 S HN 0.702 nan 8.310 nan 0.000 0.514 89 Q N 0.728 120.529 119.800 0.001 0.000 2.345 89 Q HA 0.373 4.714 4.340 0.001 0.000 0.275 89 Q C -2.890 173.105 176.000 -0.009 0.000 1.063 89 Q CA -2.450 53.350 55.803 -0.006 0.000 0.819 89 Q CB 1.998 30.734 28.738 -0.004 0.000 1.356 89 Q HN 0.078 nan 8.270 nan 0.000 0.418 90 P HA -0.070 nan 4.420 nan 0.000 0.260 90 P C -1.103 176.183 177.300 -0.022 0.000 1.185 90 P CA 0.477 63.561 63.100 -0.028 0.000 0.763 90 P CB 0.267 31.946 31.700 -0.036 0.000 0.776 91 K N 4.259 124.644 120.400 -0.024 0.000 2.297 91 K HA 0.322 4.642 4.320 0.001 0.000 0.286 91 K C -0.308 176.281 176.600 -0.018 0.000 1.053 91 K CA -0.528 55.750 56.287 -0.016 0.000 0.940 91 K CB 0.219 32.711 32.500 -0.014 0.000 1.019 91 K HN 0.414 nan 8.250 nan 0.000 0.475 92 I N 4.751 125.318 120.570 -0.005 0.000 2.354 92 I HA 0.210 4.381 4.170 0.001 0.000 0.292 92 I C -0.790 175.340 176.117 0.023 0.000 0.989 92 I CA -1.079 60.223 61.300 0.004 0.000 1.188 92 I CB 1.880 39.883 38.000 0.005 0.000 1.342 92 I HN 0.249 nan 8.210 nan 0.000 0.457 93 V N 6.812 126.748 119.914 0.036 0.000 2.378 93 V HA 0.310 4.430 4.120 0.001 0.000 0.288 93 V C 0.112 176.266 176.094 0.099 0.000 1.016 93 V CA -0.942 61.397 62.300 0.065 0.000 0.840 93 V CB 1.503 33.370 31.823 0.072 0.000 0.994 93 V HN 0.637 nan 8.190 nan 0.000 0.431 94 K N 2.932 123.397 120.400 0.108 0.000 2.237 94 K HA 0.177 4.497 4.320 0.001 0.000 0.270 94 K C -0.514 176.226 176.600 0.234 0.000 1.015 94 K CA -0.505 55.874 56.287 0.153 0.000 0.949 94 K CB 1.133 33.698 32.500 0.107 0.000 0.976 94 K HN 0.679 nan 8.250 nan 0.000 0.472 95 W N 4.291 125.645 121.300 0.091 0.000 2.485 95 W HA 0.026 4.687 4.660 0.001 0.000 0.315 95 W C -0.571 176.013 176.519 0.109 0.000 1.304 95 W CA -0.290 57.118 57.345 0.105 0.000 1.345 95 W CB 0.076 29.607 29.460 0.118 0.000 1.368 95 W HN 0.383 nan 8.180 nan 0.000 0.497 96 D N 5.876 126.217 120.400 -0.100 0.000 2.427 96 D HA 0.125 4.765 4.640 0.001 0.000 0.226 96 D C 1.483 177.538 176.300 -0.409 0.000 1.076 96 D CA -0.363 53.480 54.000 -0.263 0.000 0.849 96 D CB 0.830 41.583 40.800 -0.078 0.000 1.052 96 D HN 0.654 nan 8.370 nan 0.000 0.515 97 R N 2.076 122.129 120.500 -0.745 0.000 2.153 97 R HA 0.018 4.358 4.340 0.001 0.000 0.218 97 R C -0.026 176.171 176.300 -0.170 0.000 1.072 97 R CA 0.686 56.472 56.100 -0.522 0.000 0.990 97 R CB 0.141 30.004 30.300 -0.728 0.000 0.889 97 R HN 0.090 nan 8.270 nan 0.000 0.452 98 D N 0.682 120.983 120.400 -0.165 0.000 2.336 98 D HA 0.074 4.714 4.640 0.001 0.000 0.228 98 D C 0.361 176.636 176.300 -0.042 0.000 1.120 98 D CA -0.089 53.865 54.000 -0.077 0.000 0.839 98 D CB 0.056 40.810 40.800 -0.077 0.000 0.932 98 D HN 0.157 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.580 119.600 -0.033 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 99 M CB 0.000 32.609 32.600 0.016 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411