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 1uqs_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 0.000 176.281 176.300 -0.032 0.000 1.140 0 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 0 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 1 I N 1.971 122.510 120.570 -0.052 0.000 2.846 1 I HA 0.545 4.713 4.170 -0.004 0.000 0.307 1 I C -1.470 174.662 176.117 0.026 0.000 1.053 1 I CA -0.415 60.865 61.300 -0.034 0.000 1.050 1 I CB 2.321 40.269 38.000 -0.087 0.000 1.239 1 I HN 0.744 nan 8.210 nan 0.000 0.439 2 Q N 6.034 125.880 119.800 0.076 0.000 2.263 2 Q HA 0.452 4.790 4.340 -0.004 0.000 0.266 2 Q C -1.460 174.644 176.000 0.173 0.000 1.002 2 Q CA -0.757 55.147 55.803 0.167 0.000 0.790 2 Q CB 2.708 31.531 28.738 0.141 0.000 1.272 2 Q HN 0.582 nan 8.270 nan 0.000 0.435 3 R N 0.895 121.546 120.500 0.251 0.000 2.387 3 R HA 0.402 4.740 4.340 -0.004 0.000 0.314 3 R C -0.200 176.225 176.300 0.208 0.000 0.958 3 R CA -0.446 55.776 56.100 0.203 0.000 0.846 3 R CB 1.916 32.337 30.300 0.202 0.000 1.147 3 R HN 0.354 nan 8.270 nan 0.000 0.447 4 T N 4.911 119.552 114.554 0.145 0.000 2.930 4 T HA 0.154 4.502 4.350 -0.004 0.000 0.306 4 T C -2.076 172.668 174.700 0.074 0.000 1.045 4 T CA -0.949 61.212 62.100 0.100 0.000 1.134 4 T CB 0.619 69.537 68.868 0.085 0.000 0.961 4 T HN 0.373 nan 8.240 nan 0.000 0.545 5 P HA 0.327 nan 4.420 nan 0.000 0.282 5 P C -1.159 176.176 177.300 0.057 0.000 1.249 5 P CA -0.692 62.438 63.100 0.050 0.000 0.806 5 P CB 0.848 32.374 31.700 -0.290 0.000 0.984 6 K N 2.750 123.216 120.400 0.110 0.000 2.185 6 K HA 0.513 4.831 4.320 -0.004 0.000 0.269 6 K C -0.950 175.700 176.600 0.084 0.000 0.987 6 K CA -0.744 55.596 56.287 0.089 0.000 0.865 6 K CB 0.367 32.928 32.500 0.102 0.000 1.090 6 K HN 0.345 nan 8.250 nan 0.000 0.450 7 I N 3.478 124.097 120.570 0.083 0.000 2.406 7 I HA 0.264 4.432 4.170 -0.004 0.000 0.290 7 I C -0.665 175.545 176.117 0.155 0.000 0.999 7 I CA -0.426 60.934 61.300 0.100 0.000 1.124 7 I CB 2.026 40.060 38.000 0.058 0.000 1.289 7 I HN 0.572 nan 8.210 nan 0.000 0.441 8 Q N 4.465 124.406 119.800 0.234 0.000 2.372 8 Q HA 0.797 5.135 4.340 -0.004 0.000 0.273 8 Q C -1.463 174.759 176.000 0.370 0.000 1.078 8 Q CA -0.824 55.157 55.803 0.296 0.000 0.806 8 Q CB 3.447 32.380 28.738 0.326 0.000 1.332 8 Q HN 0.419 nan 8.270 nan 0.000 0.435 9 V N 2.598 122.738 119.914 0.377 0.000 2.823 9 V HA 0.723 4.840 4.120 -0.004 0.000 0.312 9 V C -1.324 175.058 176.094 0.479 0.000 1.072 9 V CA -0.759 61.723 62.300 0.303 0.000 0.937 9 V CB 1.430 33.382 31.823 0.215 0.000 1.013 9 V HN 0.796 nan 8.190 nan 0.000 0.430 10 Y N 0.370 120.702 120.300 0.053 0.000 2.732 10 Y HA 0.686 5.234 4.550 -0.005 0.000 0.342 10 Y C -0.501 175.302 175.900 -0.161 0.000 1.203 10 Y CA -1.273 56.877 58.100 0.084 0.000 1.092 10 Y CB 0.716 39.251 38.460 0.124 0.000 1.345 10 Y HN 0.598 nan 8.280 nan 0.000 0.458 11 S N 1.353 117.070 115.700 0.028 0.000 2.541 11 S HA 0.430 4.898 4.470 -0.004 0.000 0.283 11 S C 0.716 175.373 174.600 0.094 0.000 1.196 11 S CA -0.766 57.385 58.200 -0.082 0.000 1.062 11 S CB 2.079 65.381 63.200 0.170 0.000 1.009 11 S HN 0.970 nan 8.310 nan 0.000 0.502 12 R N 0.722 121.233 120.500 0.019 0.000 2.148 12 R HA -0.033 4.305 4.340 -0.004 0.000 0.227 12 R C -0.163 175.998 176.300 -0.231 0.000 1.103 12 R CA 1.093 57.132 56.100 -0.101 0.000 0.983 12 R CB -0.043 30.155 30.300 -0.171 0.000 0.874 12 R HN 0.752 nan 8.270 nan 0.000 0.451 13 H N -0.630 118.552 119.070 0.188 0.000 2.851 13 H HA 0.257 4.811 4.556 -0.003 0.000 0.372 13 H C -2.531 172.910 175.328 0.188 0.000 1.158 13 H CA -2.543 53.601 56.048 0.159 0.000 1.159 13 H CB 1.973 31.813 29.762 0.130 0.000 1.757 13 H HN 0.009 nan 8.280 nan 0.000 0.546 14 P HA 0.021 nan 4.420 nan 0.000 0.257 14 P C -0.098 177.341 177.300 0.232 0.000 1.189 14 P CA 0.063 63.307 63.100 0.240 0.000 0.780 14 P CB -0.133 31.664 31.700 0.162 0.000 0.772 15 A N 3.899 126.900 122.820 0.303 0.000 2.511 15 A HA 0.072 4.390 4.320 -0.004 0.000 0.242 15 A C 0.503 178.167 177.584 0.134 0.000 1.069 15 A CA -0.072 52.114 52.037 0.248 0.000 0.763 15 A CB -0.099 19.162 19.000 0.436 0.000 1.001 15 A HN 0.629 nan 8.150 nan 0.000 0.498 16 E N 2.874 123.117 120.200 0.071 0.000 2.145 16 E HA 0.212 4.560 4.350 -0.004 0.000 0.262 16 E C -0.861 175.744 176.600 0.009 0.000 0.883 16 E CA -0.781 55.639 56.400 0.034 0.000 0.748 16 E CB 0.366 30.076 29.700 0.016 0.000 1.140 16 E HN 0.737 nan 8.360 nan 0.000 0.417 17 N N 2.608 121.315 118.700 0.013 0.000 2.219 17 N HA 0.051 4.789 4.740 -0.004 0.000 0.263 17 N C 0.982 176.480 175.510 -0.019 0.000 1.269 17 N CA 1.645 54.694 53.050 -0.001 0.000 0.831 17 N CB 0.405 38.898 38.487 0.010 0.000 1.059 17 N HN 0.853 nan 8.380 nan 0.000 0.475 18 G N 0.502 109.278 108.800 -0.040 0.000 2.217 18 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.246 18 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.246 18 G C 0.063 174.928 174.900 -0.058 0.000 0.990 18 G CA 0.014 45.089 45.100 -0.042 0.000 0.627 18 G HN 0.588 nan 8.290 nan 0.000 0.522 19 K N 1.261 121.620 120.400 -0.069 0.000 2.339 19 K HA 0.515 4.832 4.320 -0.004 0.000 0.264 19 K C 0.204 176.737 176.600 -0.111 0.000 0.986 19 K CA -0.276 55.968 56.287 -0.071 0.000 0.866 19 K CB 1.295 33.769 32.500 -0.043 0.000 1.103 19 K HN 0.107 nan 8.250 nan 0.000 0.441 20 S N 3.137 118.766 115.700 -0.120 0.000 2.784 20 S HA -0.059 4.409 4.470 -0.004 0.000 0.322 20 S C -0.031 174.499 174.600 -0.118 0.000 1.234 20 S CA 0.376 58.483 58.200 -0.155 0.000 1.064 20 S CB -0.149 62.968 63.200 -0.139 0.000 0.787 20 S HN 0.565 nan 8.310 nan 0.000 0.506 21 N N 1.966 120.596 118.700 -0.117 0.000 3.201 21 N HA 0.537 5.275 4.740 -0.004 0.000 0.344 21 N C -1.713 173.827 175.510 0.049 0.000 1.465 21 N CA -0.478 52.623 53.050 0.085 0.000 0.731 21 N CB 0.815 39.424 38.487 0.204 0.000 1.677 21 N HN 0.463 nan 8.380 nan 0.000 0.631 22 F N 1.443 121.502 119.950 0.180 0.000 2.553 22 F HA 0.387 4.912 4.527 -0.004 0.000 0.335 22 F C -0.269 175.315 175.800 -0.360 0.000 1.148 22 F CA -0.673 57.310 58.000 -0.029 0.000 0.963 22 F CB 1.041 40.015 39.000 -0.044 0.000 1.217 22 F HN 0.189 nan 8.300 nan 0.000 0.441 23 L N 5.935 126.805 121.223 -0.589 0.000 2.319 23 L HA 0.435 4.773 4.340 -0.004 0.000 0.280 23 L C -0.662 175.895 176.870 -0.521 0.000 1.099 23 L CA 0.046 54.255 54.840 -1.052 0.000 0.828 23 L CB 0.082 41.114 42.059 -1.712 0.000 1.150 23 L HN 0.415 nan 8.230 nan 0.000 0.442 24 N N 3.805 122.137 118.700 -0.613 0.000 2.321 24 N HA 0.395 5.132 4.740 -0.004 0.000 0.299 24 N C -1.439 173.812 175.510 -0.433 0.000 1.048 24 N CA -0.315 52.408 53.050 -0.544 0.000 0.836 24 N CB 1.861 39.727 38.487 -1.035 0.000 1.269 24 N HN 0.581 nan 8.380 nan 0.000 0.486 25 c N 3.312 121.862 118.600 -0.082 0.000 2.383 25 c HA 0.400 4.968 4.570 -0.004 0.000 0.330 25 c C -1.089 173.176 174.090 0.292 0.000 1.168 25 c CA -0.725 55.654 56.329 0.083 0.000 1.374 25 c CB -1.059 41.490 42.510 0.065 0.000 2.014 25 c HN 0.708 nan 8.230 nan 0.000 0.439 26 Y N 5.709 126.135 120.300 0.209 0.000 2.593 26 Y HA 0.534 5.084 4.550 -0.001 0.000 0.331 26 Y C -0.011 176.045 175.900 0.259 0.000 0.986 26 Y CA -0.219 58.048 58.100 0.279 0.000 1.262 26 Y CB 0.913 39.571 38.460 0.330 0.000 1.098 26 Y HN 0.589 nan 8.280 nan 0.000 0.506 27 V N 6.500 126.421 119.914 0.012 0.000 2.509 27 V HA 0.805 4.923 4.120 -0.004 0.000 0.284 27 V C -0.767 175.320 176.094 -0.012 0.000 1.047 27 V CA 0.362 62.665 62.300 0.006 0.000 0.952 27 V CB 0.951 32.761 31.823 -0.022 0.000 0.988 27 V HN 0.875 nan 8.190 nan 0.000 0.469 28 S N 3.527 119.286 115.700 0.098 0.000 2.565 28 S HA 0.742 5.210 4.470 -0.004 0.000 0.269 28 S C 0.299 174.997 174.600 0.164 0.000 1.153 28 S CA -0.077 58.177 58.200 0.091 0.000 0.835 28 S CB 1.317 64.399 63.200 -0.198 0.000 1.122 28 S HN 2.423 nan 8.310 nan 0.000 0.462 29 G N 0.581 109.406 108.800 0.040 0.000 2.143 29 G HA2 -0.175 3.783 3.960 -0.004 0.000 0.248 29 G HA3 -0.175 3.783 3.960 -0.004 0.000 0.248 29 G C -0.236 174.713 174.900 0.082 0.000 0.991 29 G CA 0.492 45.622 45.100 0.051 0.000 0.689 29 G HN 1.604 nan 8.290 nan 0.000 0.522 30 F N -1.851 118.159 119.950 0.099 0.000 2.461 30 F HA 0.909 5.434 4.527 -0.004 0.000 0.332 30 F C 0.361 176.333 175.800 0.286 0.000 1.073 30 F CA -1.738 56.276 58.000 0.022 0.000 1.017 30 F CB 1.269 40.055 39.000 -0.357 0.000 1.301 30 F HN 0.188 nan 8.300 nan 0.000 0.492 31 H N 1.134 120.462 119.070 0.430 0.000 4.397 31 H HA 0.224 4.776 4.556 -0.007 0.000 0.611 31 H C -3.308 172.263 175.328 0.405 0.000 1.899 31 H CA -1.163 55.159 56.048 0.457 0.000 1.650 31 H CB 1.658 31.593 29.762 0.287 0.000 3.097 31 H HN 0.545 nan 8.280 nan 0.000 0.451 32 P HA 0.175 nan 4.420 nan 0.000 0.284 32 P C 0.708 178.030 177.300 0.038 0.000 1.287 32 P CA -0.416 62.724 63.100 0.065 0.000 0.824 32 P CB 1.295 33.023 31.700 0.046 0.000 1.180 33 S N -2.255 113.131 115.700 -0.523 0.000 2.561 33 S HA -0.044 4.423 4.470 -0.004 0.000 0.225 33 S C 0.586 175.094 174.600 -0.154 0.000 0.977 33 S CA 0.254 58.059 58.200 -0.659 0.000 0.926 33 S CB -0.980 61.269 63.200 -1.585 0.000 0.769 33 S HN 0.405 nan 8.310 nan 0.000 0.533 34 D N 1.254 121.587 120.400 -0.111 0.000 2.358 34 D HA 0.445 5.083 4.640 -0.004 0.000 0.258 34 D C -0.522 175.740 176.300 -0.063 0.000 1.223 34 D CA -0.003 53.938 54.000 -0.099 0.000 0.886 34 D CB 0.174 40.901 40.800 -0.121 0.000 1.120 34 D HN 0.449 nan 8.370 nan 0.000 0.482 35 I N 2.105 122.626 120.570 -0.081 0.000 3.191 35 I HA 0.401 4.569 4.170 -0.004 0.000 0.313 35 I C -1.207 174.833 176.117 -0.129 0.000 1.193 35 I CA -0.912 60.314 61.300 -0.122 0.000 0.968 35 I CB 2.115 39.877 38.000 -0.397 0.000 1.262 35 I HN 0.236 nan 8.210 nan 0.000 0.456 36 E N 2.972 123.079 120.200 -0.156 0.000 2.218 36 E HA 0.603 4.951 4.350 -0.004 0.000 0.263 36 E C -1.772 174.688 176.600 -0.234 0.000 0.879 36 E CA -0.531 55.786 56.400 -0.139 0.000 0.762 36 E CB 2.342 31.983 29.700 -0.097 0.000 1.166 36 E HN 0.312 nan 8.360 nan 0.000 0.415 37 V N 3.500 123.224 119.914 -0.317 0.000 2.789 37 V HA 0.331 4.448 4.120 -0.004 0.000 0.311 37 V C -0.365 175.518 176.094 -0.351 0.000 1.073 37 V CA -0.598 61.372 62.300 -0.550 0.000 0.921 37 V CB 2.045 33.021 31.823 -1.412 0.000 1.009 37 V HN 0.763 nan 8.190 nan 0.000 0.426 38 D N 1.156 121.415 120.400 -0.235 0.000 2.331 38 D HA 0.303 4.940 4.640 -0.004 0.000 0.300 38 D C 0.161 176.447 176.300 -0.022 0.000 1.090 38 D CA 0.197 54.148 54.000 -0.081 0.000 0.905 38 D CB 0.953 41.723 40.800 -0.050 0.000 1.600 38 D HN 0.401 nan 8.370 nan 0.000 0.511 39 L N 1.719 122.925 121.223 -0.028 0.000 2.827 39 L HA -0.201 4.137 4.340 -0.004 0.000 0.637 39 L C -0.808 176.092 176.870 0.049 0.000 1.007 39 L CA 0.014 54.862 54.840 0.012 0.000 1.336 39 L CB -0.723 41.341 42.059 0.007 0.000 1.826 39 L HN 0.052 nan 8.230 nan 0.000 0.871 40 L N 3.192 124.459 121.223 0.073 0.000 2.332 40 L HA 0.673 5.011 4.340 -0.004 0.000 0.269 40 L C 0.147 177.076 176.870 0.098 0.000 1.016 40 L CA -0.699 54.183 54.840 0.070 0.000 0.809 40 L CB 1.791 43.871 42.059 0.035 0.000 1.280 40 L HN 0.364 nan 8.230 nan 0.000 0.447 41 K N 1.730 122.134 120.400 0.005 0.000 2.535 41 K HA 0.259 4.576 4.320 -0.004 0.000 0.253 41 K C -0.515 175.986 176.600 -0.164 0.000 0.953 41 K CA -0.438 55.737 56.287 -0.187 0.000 0.863 41 K CB 0.600 33.039 32.500 -0.101 0.000 1.111 41 K HN 0.674 nan 8.250 nan 0.000 0.431 42 N N 2.880 121.462 118.700 -0.197 0.000 2.714 42 N HA -0.215 4.523 4.740 -0.004 0.000 0.250 42 N C 0.425 175.903 175.510 -0.052 0.000 1.117 42 N CA 1.528 54.514 53.050 -0.108 0.000 0.719 42 N CB -1.013 37.413 38.487 -0.102 0.000 1.081 42 N HN 1.104 nan 8.380 nan 0.000 0.557 43 G N -1.180 107.600 108.800 -0.034 0.000 2.157 43 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.239 43 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.239 43 G C -0.394 174.501 174.900 -0.009 0.000 0.982 43 G CA 0.397 45.490 45.100 -0.012 0.000 0.650 43 G HN 0.411 nan 8.290 nan 0.000 0.527 44 E N 0.465 120.658 120.200 -0.011 0.000 2.171 44 E HA 0.359 4.707 4.350 -0.004 0.000 0.271 44 E C 0.637 177.243 176.600 0.010 0.000 0.916 44 E CA -0.935 55.463 56.400 -0.003 0.000 0.774 44 E CB 1.081 30.778 29.700 -0.005 0.000 1.128 44 E HN 0.667 nan 8.360 nan 0.000 0.403 45 R N 3.002 123.508 120.500 0.010 0.000 2.457 45 R HA 0.180 4.518 4.340 -0.004 0.000 0.335 45 R C 0.288 176.603 176.300 0.024 0.000 1.003 45 R CA -0.158 55.951 56.100 0.016 0.000 1.003 45 R CB -0.565 29.739 30.300 0.008 0.000 0.950 45 R HN 0.413 nan 8.270 nan 0.000 0.428 46 I N 3.238 123.832 120.570 0.041 0.000 2.880 46 I HA -0.179 3.989 4.170 -0.004 0.000 0.296 46 I C 1.424 177.557 176.117 0.026 0.000 1.220 46 I CA 0.482 61.812 61.300 0.049 0.000 1.435 46 I CB 0.422 38.467 38.000 0.074 0.000 1.339 46 I HN 0.754 nan 8.210 nan 0.000 0.583 47 E N 4.515 124.727 120.200 0.019 0.000 2.007 47 E HA -0.067 4.281 4.350 -0.004 0.000 0.204 47 E C 0.571 177.162 176.600 -0.015 0.000 0.933 47 E CA 0.358 56.760 56.400 0.004 0.000 0.924 47 E CB 0.005 29.708 29.700 0.004 0.000 0.868 47 E HN 0.419 nan 8.360 nan 0.000 0.535 48 K N 2.075 122.460 120.400 -0.026 0.000 2.237 48 K HA 0.086 4.404 4.320 -0.004 0.000 0.283 48 K C -1.257 175.287 176.600 -0.093 0.000 1.080 48 K CA -0.197 56.056 56.287 -0.056 0.000 0.965 48 K CB -0.120 32.352 32.500 -0.047 0.000 1.098 48 K HN 0.022 nan 8.250 nan 0.000 0.434 49 V N 2.148 121.984 119.914 -0.131 0.000 2.555 49 V HA 0.383 4.501 4.120 -0.004 0.000 0.302 49 V C -0.088 175.783 176.094 -0.371 0.000 1.038 49 V CA -1.117 61.055 62.300 -0.213 0.000 0.887 49 V CB 1.695 33.454 31.823 -0.107 0.000 0.991 49 V HN 0.625 nan 8.190 nan 0.000 0.434 50 E N 2.421 122.275 120.200 -0.577 0.000 2.232 50 E HA 0.725 5.073 4.350 -0.004 0.000 0.265 50 E C -1.222 174.981 176.600 -0.662 0.000 1.001 50 E CA -0.684 55.324 56.400 -0.653 0.000 0.870 50 E CB 1.703 31.100 29.700 -0.504 0.000 1.175 50 E HN 1.048 nan 8.360 nan 0.000 0.407 51 H N -2.424 116.450 119.070 -0.326 0.000 3.112 51 H HA 0.264 4.818 4.556 -0.003 0.000 0.347 51 H C -0.817 174.422 175.328 -0.149 0.000 1.188 51 H CA -1.182 54.649 56.048 -0.362 0.000 1.240 51 H CB -0.198 28.914 29.762 -1.082 0.000 1.920 51 H HN 0.358 nan 8.280 nan 0.000 0.535 52 S N 1.213 117.005 115.700 0.152 0.000 2.622 52 S HA 0.039 4.507 4.470 -0.004 0.000 0.251 52 S C -0.204 174.423 174.600 0.045 0.000 1.402 52 S CA 0.197 58.464 58.200 0.112 0.000 0.972 52 S CB 0.156 63.431 63.200 0.126 0.000 0.913 52 S HN 0.699 nan 8.310 nan 0.000 0.573 53 D N 0.030 120.443 120.400 0.021 0.000 2.193 53 D HA 0.441 5.079 4.640 -0.004 0.000 0.249 53 D C -0.063 176.201 176.300 -0.059 0.000 1.034 53 D CA -0.637 53.353 54.000 -0.015 0.000 0.902 53 D CB 0.546 41.346 40.800 -0.000 0.000 1.182 53 D HN 0.344 nan 8.370 nan 0.000 0.436 54 L N 1.862 123.050 121.223 -0.059 0.000 2.573 54 L HA 0.198 4.536 4.340 -0.004 0.000 0.290 54 L C -0.049 176.765 176.870 -0.093 0.000 1.247 54 L CA 1.053 55.872 54.840 -0.035 0.000 0.876 54 L CB -0.008 42.069 42.059 0.029 0.000 1.123 54 L HN 0.360 nan 8.230 nan 0.000 0.505 55 S N 3.698 119.276 115.700 -0.203 0.000 2.558 55 S HA 0.680 5.148 4.470 -0.004 0.000 0.277 55 S C -0.833 173.403 174.600 -0.606 0.000 1.143 55 S CA -0.590 57.327 58.200 -0.472 0.000 0.865 55 S CB 0.398 63.295 63.200 -0.504 0.000 1.102 55 S HN 0.575 nan 8.310 nan 0.000 0.454 56 F N 1.053 120.814 119.950 -0.316 0.000 2.746 56 F HA 0.963 5.488 4.527 -0.003 0.000 0.378 56 F C 0.256 176.081 175.800 0.041 0.000 1.165 56 F CA -0.984 56.850 58.000 -0.276 0.000 1.089 56 F CB 0.626 39.308 39.000 -0.530 0.000 1.439 56 F HN 0.487 nan 8.300 nan 0.000 0.516 57 S N -0.843 115.055 115.700 0.330 0.000 2.806 57 S HA 0.345 4.813 4.470 -0.004 0.000 0.315 57 S C 0.403 174.971 174.600 -0.053 0.000 1.127 57 S CA -0.922 57.369 58.200 0.150 0.000 0.918 57 S CB 1.836 65.098 63.200 0.103 0.000 1.240 57 S HN 0.561 nan 8.310 nan 0.000 0.552 58 K N 2.000 122.310 120.400 -0.150 0.000 2.015 58 K HA -0.178 4.140 4.320 -0.004 0.000 0.216 58 K C 1.180 177.480 176.600 -0.500 0.000 1.052 58 K CA 2.066 58.158 56.287 -0.326 0.000 0.937 58 K CB -0.671 31.707 32.500 -0.202 0.000 0.719 58 K HN 0.721 nan 8.250 nan 0.000 0.446 59 D N -1.388 118.858 120.400 -0.258 0.000 2.392 59 D HA -0.174 4.463 4.640 -0.004 0.000 0.228 59 D C -0.177 176.090 176.300 -0.055 0.000 1.003 59 D CA 0.262 54.159 54.000 -0.172 0.000 0.917 59 D CB -0.516 40.259 40.800 -0.042 0.000 0.890 59 D HN 0.568 nan 8.370 nan 0.000 0.532 60 W N -0.356 120.856 121.300 -0.146 0.000 1.619 60 W HA -0.264 4.394 4.660 -0.004 0.000 0.250 60 W C -0.027 176.282 176.519 -0.350 0.000 1.014 60 W CA 0.352 57.485 57.345 -0.354 0.000 0.427 60 W CB -2.452 26.788 29.460 -0.367 0.000 2.027 60 W HN 0.113 nan 8.180 nan 0.000 1.216 61 S N 0.708 116.423 115.700 0.024 0.000 2.565 61 S HA 0.662 5.129 4.470 -0.004 0.000 0.274 61 S C -0.272 174.227 174.600 -0.169 0.000 1.309 61 S CA -0.674 57.526 58.200 -0.001 0.000 1.043 61 S CB 0.962 64.190 63.200 0.046 0.000 0.939 61 S HN 0.080 nan 8.310 nan 0.000 0.504 62 F N 1.166 120.882 119.950 -0.390 0.000 2.380 62 F HA 0.626 5.151 4.527 -0.003 0.000 0.319 62 F C 0.174 175.529 175.800 -0.742 0.000 1.113 62 F CA -0.740 56.912 58.000 -0.580 0.000 1.056 62 F CB 0.749 39.298 39.000 -0.751 0.000 1.289 62 F HN 0.768 nan 8.300 nan 0.000 0.515 63 Y N -1.005 119.216 120.300 -0.132 0.000 2.592 63 Y HA 0.810 5.358 4.550 -0.004 0.000 0.334 63 Y C -2.091 173.880 175.900 0.118 0.000 1.136 63 Y CA -1.876 56.193 58.100 -0.051 0.000 1.042 63 Y CB 0.984 39.333 38.460 -0.184 0.000 1.325 63 Y HN 0.468 nan 8.280 nan 0.000 0.457 64 L N 2.741 124.127 121.223 0.272 0.000 2.415 64 L HA 0.630 4.968 4.340 -0.004 0.000 0.256 64 L C -1.726 175.380 176.870 0.393 0.000 1.010 64 L CA -1.256 53.756 54.840 0.287 0.000 0.826 64 L CB 2.594 44.852 42.059 0.332 0.000 1.405 64 L HN 0.709 nan 8.230 nan 0.000 0.410 65 L N 1.367 122.823 121.223 0.389 0.000 2.342 65 L HA 0.539 4.877 4.340 -0.004 0.000 0.276 65 L C -1.536 175.532 176.870 0.330 0.000 0.997 65 L CA -0.059 55.056 54.840 0.458 0.000 0.838 65 L CB 0.853 43.141 42.059 0.381 0.000 1.224 65 L HN 0.256 nan 8.230 nan 0.000 0.416 66 Y N 5.513 125.977 120.300 0.274 0.000 2.361 66 Y HA 0.678 5.228 4.550 -0.001 0.000 0.332 66 Y C -0.599 175.413 175.900 0.187 0.000 1.101 66 Y CA -0.106 58.111 58.100 0.196 0.000 1.137 66 Y CB 1.611 40.128 38.460 0.094 0.000 1.207 66 Y HN 0.608 nan 8.280 nan 0.000 0.463 67 Y N -0.766 119.553 120.300 0.032 0.000 2.573 67 Y HA 0.628 5.176 4.550 -0.004 0.000 0.328 67 Y C -1.306 174.582 175.900 -0.019 0.000 1.170 67 Y CA -1.173 56.887 58.100 -0.066 0.000 1.078 67 Y CB 1.361 39.730 38.460 -0.153 0.000 1.341 67 Y HN 0.545 nan 8.280 nan 0.000 0.459 68 T N 1.677 116.201 114.554 -0.051 0.000 2.894 68 T HA 0.302 4.649 4.350 -0.004 0.000 0.309 68 T C -1.565 173.213 174.700 0.130 0.000 1.208 68 T CA -0.664 61.422 62.100 -0.022 0.000 1.016 68 T CB 1.715 70.526 68.868 -0.094 0.000 1.192 68 T HN 0.944 nan 8.240 nan 0.000 0.491 69 E N 2.620 122.886 120.200 0.111 0.000 2.373 69 E HA 0.482 4.830 4.350 -0.004 0.000 0.267 69 E C -0.957 175.635 176.600 -0.013 0.000 1.032 69 E CA -0.411 55.850 56.400 -0.232 0.000 0.889 69 E CB 0.361 29.854 29.700 -0.345 0.000 0.984 69 E HN 0.433 nan 8.360 nan 0.000 0.425 70 F N 0.353 120.104 119.950 -0.330 0.000 2.693 70 F HA 0.466 4.991 4.527 -0.003 0.000 0.309 70 F C -1.741 173.924 175.800 -0.226 0.000 1.129 70 F CA -1.422 56.424 58.000 -0.257 0.000 0.948 70 F CB 1.141 39.902 39.000 -0.398 0.000 1.315 70 F HN 0.166 nan 8.300 nan 0.000 0.447 71 T N 3.585 117.917 114.554 -0.370 0.000 2.934 71 T HA 0.472 4.820 4.350 -0.004 0.000 0.328 71 T C -2.795 171.657 174.700 -0.412 0.000 1.068 71 T CA -1.065 60.783 62.100 -0.420 0.000 1.018 71 T CB 1.126 69.895 68.868 -0.165 0.000 1.009 71 T HN 0.551 nan 8.240 nan 0.000 0.471 72 P HA 0.374 nan 4.420 nan 0.000 0.272 72 P C -0.080 177.213 177.300 -0.012 0.000 1.240 72 P CA -0.103 62.861 63.100 -0.227 0.000 0.791 72 P CB 0.962 32.541 31.700 -0.202 0.000 0.978 73 T N -3.845 110.771 114.554 0.102 0.000 2.618 73 T HA 0.219 4.566 4.350 -0.004 0.000 0.293 73 T C 0.951 175.691 174.700 0.065 0.000 1.093 73 T CA -0.492 61.645 62.100 0.062 0.000 1.061 73 T CB 1.122 70.025 68.868 0.057 0.000 1.498 73 T HN 0.389 nan 8.240 nan 0.000 0.494 74 E N 0.384 120.606 120.200 0.038 0.000 2.072 74 E HA 0.086 4.434 4.350 -0.004 0.000 0.190 74 E C 1.024 177.644 176.600 0.034 0.000 0.982 74 E CA 0.589 57.004 56.400 0.024 0.000 0.803 74 E CB 0.114 29.821 29.700 0.012 0.000 0.755 74 E HN 0.448 nan 8.360 nan 0.000 0.453 75 K N 0.017 120.440 120.400 0.038 0.000 2.731 75 K HA 0.019 4.337 4.320 -0.004 0.000 0.284 75 K C -0.815 175.824 176.600 0.066 0.000 1.027 75 K CA 0.090 56.397 56.287 0.034 0.000 1.040 75 K CB 0.475 32.985 32.500 0.017 0.000 1.334 75 K HN -0.050 nan 8.250 nan 0.000 0.498 76 D N 1.427 121.841 120.400 0.023 0.000 4.669 76 D HA -0.131 4.507 4.640 -0.004 0.000 0.240 76 D C -1.153 175.142 176.300 -0.010 0.000 1.111 76 D CA 0.692 54.669 54.000 -0.039 0.000 1.179 76 D CB -0.469 40.405 40.800 0.123 0.000 0.750 76 D HN 0.482 nan 8.370 nan 0.000 0.360 77 E N 1.239 121.376 120.200 -0.105 0.000 2.200 77 E HA 0.404 4.752 4.350 -0.004 0.000 0.283 77 E C -0.876 175.691 176.600 -0.056 0.000 1.015 77 E CA -0.521 55.891 56.400 0.019 0.000 0.819 77 E CB 0.749 30.457 29.700 0.013 0.000 1.081 77 E HN 0.248 nan 8.360 nan 0.000 0.397 78 Y N 1.916 122.390 120.300 0.289 0.000 2.376 78 Y HA 0.666 5.213 4.550 -0.004 0.000 0.340 78 Y C 0.091 176.125 175.900 0.222 0.000 0.965 78 Y CA -0.654 57.607 58.100 0.268 0.000 1.078 78 Y CB 2.239 40.918 38.460 0.365 0.000 1.193 78 Y HN 0.581 nan 8.280 nan 0.000 0.452 79 A N 1.129 124.107 122.820 0.265 0.000 2.594 79 A HA 0.685 5.003 4.320 -0.004 0.000 0.291 79 A C -1.762 175.882 177.584 0.099 0.000 1.105 79 A CA -0.751 51.391 52.037 0.175 0.000 0.694 79 A CB 1.219 20.293 19.000 0.124 0.000 1.291 79 A HN 0.812 nan 8.150 nan 0.000 0.410 80 c N 1.015 119.656 118.600 0.068 0.000 2.281 80 c HA 0.742 5.310 4.570 -0.004 0.000 0.323 80 c C 0.182 174.263 174.090 -0.015 0.000 1.270 80 c CA -0.455 55.880 56.329 0.010 0.000 1.559 80 c CB -0.361 42.157 42.510 0.013 0.000 2.239 80 c HN 0.783 nan 8.230 nan 0.000 0.488 81 R N 5.116 125.587 120.500 -0.049 0.000 2.246 81 R HA 0.622 4.960 4.340 -0.004 0.000 0.332 81 R C -1.163 175.073 176.300 -0.106 0.000 0.974 81 R CA -0.262 55.804 56.100 -0.056 0.000 0.837 81 R CB 0.901 31.177 30.300 -0.040 0.000 1.145 81 R HN 0.696 nan 8.270 nan 0.000 0.467 82 V N 4.080 123.934 119.914 -0.101 0.000 2.427 82 V HA 0.327 4.445 4.120 -0.004 0.000 0.286 82 V C -0.293 175.741 176.094 -0.099 0.000 1.034 82 V CA -0.904 61.310 62.300 -0.142 0.000 0.893 82 V CB 1.606 33.337 31.823 -0.153 0.000 0.982 82 V HN 0.676 nan 8.190 nan 0.000 0.452 83 N N 2.250 120.886 118.700 -0.107 0.000 2.491 83 N HA 0.363 5.101 4.740 -0.004 0.000 0.274 83 N C -1.184 174.310 175.510 -0.026 0.000 1.023 83 N CA -0.390 52.625 53.050 -0.058 0.000 0.902 83 N CB 0.915 39.366 38.487 -0.060 0.000 1.267 83 N HN 0.871 nan 8.380 nan 0.000 0.503 84 H N 2.753 121.750 119.070 -0.121 0.000 2.768 84 H HA 0.232 4.788 4.556 0.000 0.000 0.371 84 H C 0.651 175.946 175.328 -0.055 0.000 1.151 84 H CA -0.607 55.371 56.048 -0.116 0.000 1.165 84 H CB 2.260 31.936 29.762 -0.143 0.000 1.722 84 H HN 0.292 nan 8.280 nan 0.000 0.543 85 V N 3.648 123.269 119.914 -0.488 0.000 2.511 85 V HA -0.264 3.854 4.120 -0.004 0.000 0.257 85 V C 2.047 178.094 176.094 -0.078 0.000 1.088 85 V CA 3.048 65.186 62.300 -0.269 0.000 1.098 85 V CB -0.568 31.066 31.823 -0.317 0.000 0.674 85 V HN 0.923 nan 8.190 nan 0.000 0.470 86 T N -2.534 112.069 114.554 0.082 0.000 3.144 86 T HA 0.261 4.608 4.350 -0.004 0.000 0.249 86 T C 0.284 175.054 174.700 0.117 0.000 1.089 86 T CA -0.125 62.073 62.100 0.162 0.000 0.989 86 T CB -0.390 68.648 68.868 0.284 0.000 0.992 86 T HN 0.369 nan 8.240 nan 0.000 0.540 87 L N 1.077 122.352 121.223 0.087 0.000 2.325 87 L HA 0.481 4.819 4.340 -0.004 0.000 0.278 87 L C 1.414 178.299 176.870 0.026 0.000 1.023 87 L CA -0.858 54.014 54.840 0.054 0.000 0.811 87 L CB 1.895 43.983 42.059 0.047 0.000 1.249 87 L HN -0.007 nan 8.230 nan 0.000 0.431 88 S N 0.716 116.429 115.700 0.021 0.000 2.368 88 S HA -0.102 4.366 4.470 -0.004 0.000 0.224 88 S C 0.289 174.892 174.600 0.005 0.000 1.029 88 S CA 0.905 59.112 58.200 0.012 0.000 0.988 88 S CB -0.167 63.041 63.200 0.014 0.000 0.838 88 S HN 0.746 nan 8.310 nan 0.000 0.462 89 Q N -0.003 119.800 119.800 0.005 0.000 2.377 89 Q HA 0.474 4.812 4.340 -0.004 0.000 0.279 89 Q C -3.500 172.499 176.000 -0.003 0.000 1.049 89 Q CA -2.413 53.389 55.803 -0.001 0.000 0.825 89 Q CB 0.944 29.682 28.738 0.000 0.000 1.401 89 Q HN -0.149 nan 8.270 nan 0.000 0.404 90 P HA -0.139 nan 4.420 nan 0.000 0.262 90 P C -1.092 176.201 177.300 -0.012 0.000 1.151 90 P CA 0.481 63.571 63.100 -0.018 0.000 0.757 90 P CB 0.291 31.978 31.700 -0.022 0.000 0.754 91 K N 4.568 124.958 120.400 -0.016 0.000 2.211 91 K HA 0.426 4.744 4.320 -0.004 0.000 0.275 91 K C -0.911 175.685 176.600 -0.008 0.000 1.024 91 K CA -0.118 56.165 56.287 -0.007 0.000 0.887 91 K CB 0.181 32.677 32.500 -0.006 0.000 1.084 91 K HN 0.316 nan 8.250 nan 0.000 0.463 92 I N 5.030 125.605 120.570 0.008 0.000 2.410 92 I HA 0.311 4.479 4.170 -0.004 0.000 0.286 92 I C -0.913 175.228 176.117 0.039 0.000 1.009 92 I CA -1.338 59.973 61.300 0.019 0.000 1.111 92 I CB 1.934 39.947 38.000 0.021 0.000 1.262 92 I HN 0.246 nan 8.210 nan 0.000 0.443 93 V N 6.898 126.844 119.914 0.053 0.000 2.448 93 V HA 0.347 4.465 4.120 -0.004 0.000 0.295 93 V C 0.081 176.245 176.094 0.116 0.000 1.025 93 V CA -0.803 61.546 62.300 0.082 0.000 0.859 93 V CB 1.859 33.737 31.823 0.092 0.000 0.988 93 V HN 0.722 nan 8.190 nan 0.000 0.431 94 K N 3.043 123.523 120.400 0.134 0.000 2.098 94 K HA 0.428 4.746 4.320 -0.004 0.000 0.258 94 K C -0.554 176.212 176.600 0.276 0.000 0.973 94 K CA -0.653 55.747 56.287 0.189 0.000 0.898 94 K CB 1.708 34.297 32.500 0.148 0.000 1.057 94 K HN 0.554 nan 8.250 nan 0.000 0.447 95 W N 2.295 123.673 121.300 0.130 0.000 2.093 95 W HA 0.183 4.840 4.660 -0.005 0.000 0.352 95 W C -0.871 175.734 176.519 0.142 0.000 1.294 95 W CA 0.262 57.690 57.345 0.139 0.000 1.290 95 W CB 0.661 30.219 29.460 0.165 0.000 1.149 95 W HN 0.811 nan 8.180 nan 0.000 0.606 96 D N 2.214 122.388 120.400 -0.377 0.000 2.445 96 D HA 0.147 4.784 4.640 -0.004 0.000 0.236 96 D C 0.702 176.620 176.300 -0.635 0.000 1.315 96 D CA -0.431 53.301 54.000 -0.447 0.000 0.924 96 D CB 0.440 41.168 40.800 -0.121 0.000 1.447 96 D HN 0.327 nan 8.370 nan 0.000 0.532 97 R N 0.971 120.825 120.500 -1.076 0.000 2.265 97 R HA -0.216 4.122 4.340 -0.004 0.000 0.268 97 R C 1.085 177.258 176.300 -0.212 0.000 1.178 97 R CA 2.176 57.881 56.100 -0.658 0.000 1.005 97 R CB -0.486 29.503 30.300 -0.519 0.000 0.891 97 R HN 0.468 nan 8.270 nan 0.000 0.472 98 D N -0.191 120.101 120.400 -0.181 0.000 2.149 98 D HA -0.018 4.620 4.640 -0.004 0.000 0.206 98 D C 1.204 177.489 176.300 -0.024 0.000 0.967 98 D CA 0.272 54.229 54.000 -0.072 0.000 0.848 98 D CB -0.162 40.599 40.800 -0.065 0.000 0.998 98 D HN 0.177 nan 8.370 nan 0.000 0.474 99 M N 0.000 119.584 119.600 -0.027 0.000 2.572 99 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 99 M CA 0.000 55.314 55.300 0.024 0.000 0.988 99 M CB 0.000 32.624 32.600 0.041 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411