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 2x4n_1_E 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 0.000 176.300 176.300 -0.000 0.000 1.140 0 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 0 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 1 I N 1.966 122.520 120.570 -0.027 0.000 2.919 1 I HA -0.105 4.064 4.170 -0.002 0.000 0.303 1 I C -0.199 175.955 176.117 0.062 0.000 1.221 1 I CA 1.009 62.296 61.300 -0.023 0.000 1.444 1 I CB 0.043 37.963 38.000 -0.134 0.000 1.331 1 I HN 0.509 nan 8.210 nan 0.000 0.572 2 Q N 6.675 126.532 119.800 0.095 0.000 2.263 2 Q HA 0.485 4.824 4.340 -0.002 0.000 0.266 2 Q C -1.242 174.875 176.000 0.195 0.000 1.002 2 Q CA -0.820 55.092 55.803 0.182 0.000 0.790 2 Q CB 2.635 31.456 28.738 0.139 0.000 1.272 2 Q HN 0.566 nan 8.270 nan 0.000 0.435 3 R N 0.929 121.597 120.500 0.279 0.000 2.637 3 R HA 0.538 4.877 4.340 -0.002 0.000 0.291 3 R C -0.636 175.797 176.300 0.220 0.000 0.963 3 R CA -0.753 55.477 56.100 0.216 0.000 0.901 3 R CB 1.879 32.289 30.300 0.183 0.000 1.160 3 R HN 0.373 nan 8.270 nan 0.000 0.457 4 T N 4.747 119.390 114.554 0.149 0.000 2.780 4 T HA 0.192 4.540 4.350 -0.002 0.000 0.294 4 T C -2.145 172.583 174.700 0.048 0.000 0.949 4 T CA -1.269 60.889 62.100 0.098 0.000 1.074 4 T CB 0.868 69.790 68.868 0.090 0.000 0.910 4 T HN 0.331 nan 8.240 nan 0.000 0.501 5 P HA 0.111 nan 4.420 nan 0.000 0.262 5 P C -0.366 176.919 177.300 -0.025 0.000 1.199 5 P CA -0.216 62.842 63.100 -0.069 0.000 0.763 5 P CB 0.436 31.918 31.700 -0.364 0.000 0.790 6 K N 3.497 123.911 120.400 0.024 0.000 2.295 6 K HA 0.405 4.723 4.320 -0.002 0.000 0.270 6 K C 0.289 176.881 176.600 -0.012 0.000 1.011 6 K CA -0.116 56.182 56.287 0.018 0.000 0.953 6 K CB 0.398 32.924 32.500 0.043 0.000 0.956 6 K HN 0.452 nan 8.250 nan 0.000 0.477 7 I N 2.170 122.753 120.570 0.022 0.000 2.534 7 I HA 0.172 4.341 4.170 -0.002 0.000 0.288 7 I C -0.777 175.413 176.117 0.121 0.000 1.077 7 I CA -0.696 60.628 61.300 0.041 0.000 1.051 7 I CB 1.989 39.996 38.000 0.013 0.000 1.234 7 I HN 0.444 nan 8.210 nan 0.000 0.425 8 Q N 5.315 125.247 119.800 0.220 0.000 2.356 8 Q HA 0.707 5.046 4.340 -0.002 0.000 0.270 8 Q C -1.371 174.895 176.000 0.443 0.000 1.058 8 Q CA -0.926 55.064 55.803 0.313 0.000 0.802 8 Q CB 3.611 32.536 28.738 0.311 0.000 1.303 8 Q HN 0.424 nan 8.270 nan 0.000 0.444 9 V N 2.825 122.998 119.914 0.431 0.000 2.487 9 V HA 0.699 4.818 4.120 -0.002 0.000 0.298 9 V C -0.972 175.471 176.094 0.583 0.000 1.028 9 V CA -0.846 61.682 62.300 0.380 0.000 0.860 9 V CB 0.500 32.477 31.823 0.257 0.000 0.991 9 V HN 0.818 nan 8.190 nan 0.000 0.427 10 Y N 1.363 121.766 120.300 0.173 0.000 2.732 10 Y HA 0.716 5.265 4.550 -0.002 0.000 0.342 10 Y C -0.455 175.472 175.900 0.045 0.000 1.203 10 Y CA -1.079 57.187 58.100 0.276 0.000 1.092 10 Y CB 0.915 39.504 38.460 0.214 0.000 1.345 10 Y HN 0.578 nan 8.280 nan 0.000 0.458 11 S N 1.371 117.220 115.700 0.248 0.000 2.578 11 S HA 0.437 4.906 4.470 -0.002 0.000 0.283 11 S C 0.776 175.485 174.600 0.182 0.000 1.195 11 S CA -0.562 57.695 58.200 0.095 0.000 1.050 11 S CB 2.228 65.615 63.200 0.311 0.000 1.012 11 S HN 1.010 nan 8.310 nan 0.000 0.511 12 R N 1.106 121.647 120.500 0.067 0.000 2.115 12 R HA -0.135 4.203 4.340 -0.002 0.000 0.239 12 R C 0.300 176.508 176.300 -0.154 0.000 1.133 12 R CA 1.601 57.664 56.100 -0.061 0.000 0.935 12 R CB -0.324 29.885 30.300 -0.151 0.000 0.853 12 R HN 0.793 nan 8.270 nan 0.000 0.433 13 H N -0.489 118.687 119.070 0.177 0.000 2.544 13 H HA 0.302 4.857 4.556 -0.001 0.000 0.342 13 H C -2.205 173.226 175.328 0.173 0.000 1.185 13 H CA -2.627 53.508 56.048 0.144 0.000 1.264 13 H CB 0.797 30.621 29.762 0.103 0.000 1.607 13 H HN 0.105 nan 8.280 nan 0.000 0.550 14 P HA 0.005 nan 4.420 nan 0.000 0.263 14 P C -0.563 176.870 177.300 0.221 0.000 1.195 14 P CA 0.047 63.279 63.100 0.220 0.000 0.762 14 P CB 0.186 31.976 31.700 0.151 0.000 0.799 15 A N 4.152 127.141 122.820 0.281 0.000 2.524 15 A HA 0.118 4.437 4.320 -0.002 0.000 0.250 15 A C 0.195 177.869 177.584 0.150 0.000 1.078 15 A CA 0.324 52.534 52.037 0.288 0.000 0.761 15 A CB -0.320 18.997 19.000 0.528 0.000 1.012 15 A HN 0.541 nan 8.150 nan 0.000 0.500 16 E N 2.583 122.832 120.200 0.081 0.000 2.265 16 E HA 0.161 4.510 4.350 -0.002 0.000 0.262 16 E C -1.088 175.514 176.600 0.002 0.000 0.889 16 E CA -1.039 55.383 56.400 0.036 0.000 0.789 16 E CB 1.173 30.883 29.700 0.016 0.000 1.221 16 E HN 0.722 nan 8.360 nan 0.000 0.414 17 N N 1.270 119.981 118.700 0.018 0.000 2.292 17 N HA 0.001 4.740 4.740 -0.002 0.000 0.258 17 N C 1.143 176.639 175.510 -0.023 0.000 1.261 17 N CA 1.626 54.679 53.050 0.006 0.000 0.845 17 N CB 0.768 39.269 38.487 0.023 0.000 1.064 17 N HN 0.932 nan 8.380 nan 0.000 0.471 18 G N 1.212 109.985 108.800 -0.045 0.000 2.253 18 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.251 18 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.251 18 G C -0.006 174.845 174.900 -0.082 0.000 0.998 18 G CA 0.191 45.259 45.100 -0.052 0.000 0.621 18 G HN 0.555 nan 8.290 nan 0.000 0.524 19 K N 1.041 121.380 120.400 -0.100 0.000 2.156 19 K HA 0.598 4.917 4.320 -0.002 0.000 0.271 19 K C 0.198 176.683 176.600 -0.193 0.000 0.995 19 K CA -0.094 56.122 56.287 -0.118 0.000 0.890 19 K CB 1.744 34.193 32.500 -0.086 0.000 1.073 19 K HN 0.125 nan 8.250 nan 0.000 0.454 20 S N 2.225 117.813 115.700 -0.187 0.000 2.549 20 S HA 0.173 4.642 4.470 -0.002 0.000 0.279 20 S C -0.352 174.105 174.600 -0.239 0.000 1.321 20 S CA -0.298 57.752 58.200 -0.250 0.000 1.054 20 S CB 0.176 63.254 63.200 -0.203 0.000 0.899 20 S HN 0.631 nan 8.310 nan 0.000 0.497 21 N N 1.771 120.280 118.700 -0.318 0.000 3.316 21 N HA 0.510 5.249 4.740 -0.002 0.000 0.300 21 N C -2.076 173.364 175.510 -0.116 0.000 1.567 21 N CA -0.607 52.390 53.050 -0.089 0.000 0.821 21 N CB 0.778 39.242 38.487 -0.038 0.000 1.748 21 N HN 0.494 nan 8.380 nan 0.000 0.603 22 F N 0.819 120.934 119.950 0.276 0.000 2.507 22 F HA 0.480 5.006 4.527 -0.002 0.000 0.325 22 F C -0.067 175.663 175.800 -0.117 0.000 1.116 22 F CA -0.773 57.313 58.000 0.144 0.000 0.930 22 F CB 1.525 40.533 39.000 0.012 0.000 1.146 22 F HN 0.201 nan 8.300 nan 0.000 0.447 23 L N 5.357 126.333 121.223 -0.411 0.000 2.261 23 L HA 0.447 4.786 4.340 -0.002 0.000 0.289 23 L C -0.683 175.904 176.870 -0.472 0.000 1.059 23 L CA -0.191 54.093 54.840 -0.927 0.000 0.816 23 L CB -0.310 40.814 42.059 -1.559 0.000 1.191 23 L HN 0.427 nan 8.230 nan 0.000 0.431 24 N N 3.733 122.103 118.700 -0.551 0.000 2.456 24 N HA 0.389 5.128 4.740 -0.002 0.000 0.296 24 N C -1.176 174.094 175.510 -0.401 0.000 1.102 24 N CA -0.316 52.435 53.050 -0.499 0.000 0.924 24 N CB 1.735 39.685 38.487 -0.896 0.000 1.186 24 N HN 0.592 nan 8.380 nan 0.000 0.492 25 c N 3.304 121.853 118.600 -0.084 0.000 2.407 25 c HA 0.377 4.946 4.570 -0.002 0.000 0.328 25 c C -1.104 173.155 174.090 0.283 0.000 1.137 25 c CA -0.760 55.614 56.329 0.076 0.000 1.390 25 c CB -1.241 41.286 42.510 0.029 0.000 1.989 25 c HN 0.660 nan 8.230 nan 0.000 0.432 26 Y N 6.238 126.682 120.300 0.241 0.000 2.326 26 Y HA 0.609 5.158 4.550 -0.002 0.000 0.337 26 Y C -0.100 175.932 175.900 0.220 0.000 1.023 26 Y CA -0.492 57.778 58.100 0.284 0.000 1.143 26 Y CB 1.350 40.025 38.460 0.359 0.000 1.183 26 Y HN 0.663 nan 8.280 nan 0.000 0.485 27 V N 3.489 123.297 119.914 -0.176 0.000 2.656 27 V HA 0.971 5.090 4.120 -0.002 0.000 0.307 27 V C -0.884 175.107 176.094 -0.172 0.000 1.051 27 V CA -0.184 61.982 62.300 -0.223 0.000 0.893 27 V CB 1.251 32.925 31.823 -0.250 0.000 0.999 27 V HN 0.919 nan 8.190 nan 0.000 0.426 28 S N 1.814 117.500 115.700 -0.023 0.000 2.588 28 S HA 0.847 5.316 4.470 -0.002 0.000 0.269 28 S C 0.503 175.278 174.600 0.290 0.000 1.157 28 S CA 0.107 58.413 58.200 0.176 0.000 0.824 28 S CB 1.169 64.259 63.200 -0.184 0.000 1.126 28 S HN 2.734 nan 8.310 nan 0.000 0.464 29 G N 0.342 109.282 108.800 0.233 0.000 2.143 29 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.249 29 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.249 29 G C -0.274 174.739 174.900 0.188 0.000 0.981 29 G CA 0.392 45.588 45.100 0.160 0.000 0.665 29 G HN 1.767 nan 8.290 nan 0.000 0.528 30 F N 0.001 119.986 119.950 0.057 0.000 2.425 30 F HA 0.907 5.433 4.527 -0.002 0.000 0.331 30 F C -0.035 175.903 175.800 0.230 0.000 1.085 30 F CA -2.246 55.748 58.000 -0.009 0.000 1.028 30 F CB 1.366 40.158 39.000 -0.347 0.000 1.177 30 F HN 0.150 nan 8.300 nan 0.000 0.487 31 H N 2.396 121.635 119.070 0.281 0.000 2.974 31 H HA 0.376 4.931 4.556 -0.002 0.000 0.366 31 H C -2.865 172.721 175.328 0.430 0.000 1.155 31 H CA -1.623 54.625 56.048 0.332 0.000 1.186 31 H CB 3.290 33.145 29.762 0.154 0.000 1.799 31 H HN 0.461 nan 8.280 nan 0.000 0.541 32 P HA 0.000 nan 4.420 nan 0.000 0.296 32 P C 0.671 178.041 177.300 0.116 0.000 1.295 32 P CA 0.081 63.262 63.100 0.136 0.000 0.754 32 P CB 0.837 32.611 31.700 0.123 0.000 1.311 33 S N -2.587 112.986 115.700 -0.211 0.000 2.439 33 S HA -0.019 4.450 4.470 -0.002 0.000 0.224 33 S C 0.464 175.069 174.600 0.008 0.000 1.029 33 S CA 0.200 58.160 58.200 -0.399 0.000 0.946 33 S CB -1.185 61.369 63.200 -1.076 0.000 0.797 33 S HN 0.312 nan 8.310 nan 0.000 0.504 34 D N 1.293 121.694 120.400 0.002 0.000 2.533 34 D HA 0.418 5.057 4.640 -0.002 0.000 0.236 34 D C -0.580 175.786 176.300 0.109 0.000 1.137 34 D CA 1.025 55.036 54.000 0.019 0.000 0.867 34 D CB 0.278 41.065 40.800 -0.022 0.000 1.170 34 D HN 0.450 nan 8.370 nan 0.000 0.474 35 I N 1.181 121.770 120.570 0.032 0.000 2.785 35 I HA 0.157 4.325 4.170 -0.002 0.000 0.293 35 I C -1.531 174.525 176.117 -0.102 0.000 1.446 35 I CA -0.596 60.692 61.300 -0.020 0.000 1.028 35 I CB 1.516 39.413 38.000 -0.171 0.000 1.349 35 I HN 0.281 nan 8.210 nan 0.000 0.438 36 E N 6.368 126.488 120.200 -0.133 0.000 2.151 36 E HA 0.593 4.942 4.350 -0.002 0.000 0.275 36 E C -1.429 175.006 176.600 -0.274 0.000 0.936 36 E CA -0.800 55.501 56.400 -0.165 0.000 0.777 36 E CB 2.701 32.335 29.700 -0.110 0.000 1.108 36 E HN 0.275 nan 8.360 nan 0.000 0.401 37 V N 3.307 122.972 119.914 -0.415 0.000 2.577 37 V HA 0.338 4.457 4.120 -0.002 0.000 0.303 37 V C -0.743 175.069 176.094 -0.469 0.000 1.042 37 V CA -0.887 61.051 62.300 -0.602 0.000 0.872 37 V CB 1.987 33.027 31.823 -1.306 0.000 0.998 37 V HN 0.677 nan 8.190 nan 0.000 0.423 38 D N 4.164 124.389 120.400 -0.292 0.000 2.780 38 D HA 0.541 5.180 4.640 -0.002 0.000 0.242 38 D C -0.830 175.398 176.300 -0.121 0.000 1.135 38 D CA -0.351 53.548 54.000 -0.168 0.000 0.859 38 D CB 3.085 43.824 40.800 -0.102 0.000 1.530 38 D HN 0.307 nan 8.370 nan 0.000 0.493 39 L N 1.908 123.085 121.223 -0.077 0.000 2.292 39 L HA 0.456 4.794 4.340 -0.002 0.000 0.284 39 L C -0.273 176.599 176.870 0.003 0.000 1.065 39 L CA -0.593 54.221 54.840 -0.044 0.000 0.806 39 L CB 0.819 42.838 42.059 -0.066 0.000 1.175 39 L HN 0.124 nan 8.230 nan 0.000 0.431 40 L N 3.819 125.064 121.223 0.036 0.000 2.341 40 L HA 0.517 4.856 4.340 -0.002 0.000 0.278 40 L C -0.289 176.629 176.870 0.079 0.000 1.005 40 L CA -0.671 54.196 54.840 0.043 0.000 0.818 40 L CB 1.783 43.850 42.059 0.014 0.000 1.259 40 L HN 0.506 nan 8.230 nan 0.000 0.418 41 K N 3.472 123.890 120.400 0.031 0.000 2.292 41 K HA 0.315 4.634 4.320 -0.002 0.000 0.270 41 K C -0.175 176.318 176.600 -0.177 0.000 1.062 41 K CA -0.241 55.934 56.287 -0.186 0.000 0.916 41 K CB 0.194 32.664 32.500 -0.050 0.000 1.166 41 K HN 0.738 nan 8.250 nan 0.000 0.458 42 N N 3.355 121.930 118.700 -0.208 0.000 2.776 42 N HA -0.215 4.524 4.740 -0.002 0.000 0.249 42 N C 0.393 175.868 175.510 -0.057 0.000 1.111 42 N CA 0.436 53.416 53.050 -0.116 0.000 0.711 42 N CB -0.950 37.473 38.487 -0.107 0.000 1.065 42 N HN 1.030 nan 8.380 nan 0.000 0.556 43 G N -0.871 107.905 108.800 -0.040 0.000 2.176 43 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.253 43 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.253 43 G C -0.246 174.645 174.900 -0.016 0.000 0.979 43 G CA 0.549 45.637 45.100 -0.020 0.000 0.641 43 G HN 0.518 nan 8.290 nan 0.000 0.530 44 E N 0.427 120.616 120.200 -0.019 0.000 2.175 44 E HA 0.389 4.738 4.350 -0.002 0.000 0.278 44 E C 0.530 177.130 176.600 -0.000 0.000 0.969 44 E CA -0.916 55.478 56.400 -0.009 0.000 0.796 44 E CB 1.335 31.031 29.700 -0.008 0.000 1.104 44 E HN 0.399 nan 8.360 nan 0.000 0.395 45 R N 3.866 124.365 120.500 -0.001 0.000 2.502 45 R HA 0.047 4.386 4.340 -0.002 0.000 0.292 45 R C -0.334 175.974 176.300 0.013 0.000 0.998 45 R CA -0.030 56.070 56.100 0.000 0.000 1.056 45 R CB 0.151 30.446 30.300 -0.008 0.000 0.939 45 R HN 0.461 nan 8.270 nan 0.000 0.411 46 I N 4.356 124.939 120.570 0.022 0.000 2.529 46 I HA -0.002 4.167 4.170 -0.002 0.000 0.284 46 I C 1.097 177.228 176.117 0.023 0.000 1.082 46 I CA 0.120 61.440 61.300 0.034 0.000 1.406 46 I CB 1.441 39.469 38.000 0.047 0.000 1.405 46 I HN 0.798 nan 8.210 nan 0.000 0.548 47 E N 3.935 124.150 120.200 0.025 0.000 2.216 47 E HA -0.059 4.290 4.350 -0.002 0.000 0.192 47 E C 0.675 177.287 176.600 0.020 0.000 0.973 47 E CA 0.351 56.763 56.400 0.021 0.000 0.851 47 E CB 0.253 29.964 29.700 0.019 0.000 0.804 47 E HN 0.526 nan 8.360 nan 0.000 0.477 48 K N 1.145 121.559 120.400 0.023 0.000 3.165 48 K HA 0.203 4.522 4.320 -0.002 0.000 0.259 48 K C -0.666 175.937 176.600 0.005 0.000 1.282 48 K CA -0.113 56.186 56.287 0.020 0.000 1.259 48 K CB 0.399 32.919 32.500 0.033 0.000 1.546 48 K HN -0.184 nan 8.250 nan 0.000 0.384 49 V N 1.944 121.855 119.914 -0.005 0.000 2.370 49 V HA 0.200 4.319 4.120 -0.002 0.000 0.279 49 V C -0.142 175.885 176.094 -0.111 0.000 1.029 49 V CA -0.668 61.610 62.300 -0.037 0.000 0.870 49 V CB 1.104 32.944 31.823 0.029 0.000 0.984 49 V HN 0.490 nan 8.190 nan 0.000 0.451 50 E N 3.044 123.016 120.200 -0.380 0.000 2.227 50 E HA 0.635 4.984 4.350 -0.002 0.000 0.268 50 E C -0.939 175.145 176.600 -0.860 0.000 0.990 50 E CA -0.680 55.355 56.400 -0.608 0.000 0.856 50 E CB 1.719 30.990 29.700 -0.716 0.000 1.159 50 E HN 0.959 nan 8.360 nan 0.000 0.401 51 H N -2.066 116.581 119.070 -0.705 0.000 2.894 51 H HA 0.536 5.091 4.556 -0.002 0.000 0.368 51 H C -0.633 174.539 175.328 -0.261 0.000 1.181 51 H CA -1.107 54.504 56.048 -0.728 0.000 1.146 51 H CB 0.996 29.911 29.762 -1.412 0.000 1.839 51 H HN 0.418 nan 8.280 nan 0.000 0.557 52 S N 0.331 116.040 115.700 0.016 0.000 2.634 52 S HA 0.140 4.608 4.470 -0.002 0.000 0.261 52 S C -0.249 174.401 174.600 0.084 0.000 1.271 52 S CA -0.887 57.366 58.200 0.087 0.000 0.985 52 S CB 0.526 63.840 63.200 0.189 0.000 0.968 52 S HN 0.700 nan 8.310 nan 0.000 0.568 53 D N 0.719 121.155 120.400 0.059 0.000 2.382 53 D HA 0.179 4.818 4.640 -0.002 0.000 0.245 53 D C 0.015 176.367 176.300 0.086 0.000 1.120 53 D CA -0.259 53.778 54.000 0.061 0.000 0.890 53 D CB 0.699 41.516 40.800 0.027 0.000 1.201 53 D HN 0.443 nan 8.370 nan 0.000 0.433 54 L N 2.055 123.330 121.223 0.087 0.000 2.499 54 L HA 0.109 4.448 4.340 -0.002 0.000 0.273 54 L C 0.109 176.999 176.870 0.033 0.000 1.195 54 L CA 0.996 55.876 54.840 0.066 0.000 0.882 54 L CB 0.566 42.643 42.059 0.029 0.000 1.133 54 L HN 0.241 nan 8.230 nan 0.000 0.483 55 S N 3.542 119.176 115.700 -0.111 0.000 2.705 55 S HA 0.873 5.342 4.470 -0.002 0.000 0.280 55 S C -1.290 173.053 174.600 -0.427 0.000 1.174 55 S CA -0.459 57.539 58.200 -0.338 0.000 0.823 55 S CB 0.916 63.797 63.200 -0.532 0.000 1.162 55 S HN 0.551 nan 8.310 nan 0.000 0.487 56 F N -0.591 119.089 119.950 -0.451 0.000 2.645 56 F HA 0.810 5.336 4.527 -0.002 0.000 0.310 56 F C -0.216 175.583 175.800 -0.001 0.000 1.102 56 F CA -0.914 56.899 58.000 -0.312 0.000 0.952 56 F CB 0.896 39.648 39.000 -0.413 0.000 1.326 56 F HN 0.379 nan 8.300 nan 0.000 0.456 57 S N 0.749 116.619 115.700 0.285 0.000 2.686 57 S HA 0.232 4.701 4.470 -0.002 0.000 0.270 57 S C 1.115 175.709 174.600 -0.010 0.000 1.194 57 S CA -0.718 57.583 58.200 0.168 0.000 0.990 57 S CB 1.247 64.545 63.200 0.163 0.000 1.029 57 S HN 0.838 nan 8.310 nan 0.000 0.560 58 K N 0.923 121.269 120.400 -0.091 0.000 2.152 58 K HA -0.184 4.135 4.320 -0.002 0.000 0.206 58 K C 0.766 177.165 176.600 -0.335 0.000 1.048 58 K CA 1.813 57.962 56.287 -0.229 0.000 0.933 58 K CB -0.308 32.100 32.500 -0.152 0.000 0.721 58 K HN 0.683 nan 8.250 nan 0.000 0.447 59 D N -1.883 118.420 120.400 -0.161 0.000 2.319 59 D HA -0.113 4.525 4.640 -0.002 0.000 0.230 59 D C -0.162 176.161 176.300 0.038 0.000 1.094 59 D CA 0.035 53.987 54.000 -0.079 0.000 0.856 59 D CB -0.523 40.285 40.800 0.013 0.000 0.915 59 D HN 0.468 nan 8.370 nan 0.000 0.517 60 W N -0.098 121.178 121.300 -0.040 0.000 1.628 60 W HA -0.299 4.360 4.660 -0.002 0.000 0.245 60 W C 0.518 176.820 176.519 -0.361 0.000 0.995 60 W CA 0.590 57.802 57.345 -0.222 0.000 0.424 60 W CB -2.295 26.985 29.460 -0.300 0.000 2.004 60 W HN 0.215 nan 8.180 nan 0.000 1.271 61 S N 0.943 116.639 115.700 -0.008 0.000 2.576 61 S HA 0.522 4.991 4.470 -0.002 0.000 0.276 61 S C -0.105 174.340 174.600 -0.259 0.000 1.339 61 S CA -0.534 57.605 58.200 -0.102 0.000 1.039 61 S CB 0.715 63.928 63.200 0.022 0.000 0.902 61 S HN 0.066 nan 8.310 nan 0.000 0.516 62 F N 1.673 121.396 119.950 -0.378 0.000 2.378 62 F HA 0.562 5.087 4.527 -0.002 0.000 0.319 62 F C 0.278 175.828 175.800 -0.416 0.000 1.155 62 F CA -0.511 57.145 58.000 -0.573 0.000 1.157 62 F CB 0.688 39.067 39.000 -1.035 0.000 1.252 62 F HN 0.761 nan 8.300 nan 0.000 0.550 63 Y N -0.703 119.689 120.300 0.153 0.000 2.544 63 Y HA 0.822 5.371 4.550 -0.002 0.000 0.342 63 Y C -2.021 174.111 175.900 0.387 0.000 1.062 63 Y CA -1.908 56.369 58.100 0.295 0.000 1.023 63 Y CB 1.090 39.670 38.460 0.201 0.000 1.308 63 Y HN 0.470 nan 8.280 nan 0.000 0.457 64 L N 3.412 124.991 121.223 0.593 0.000 2.466 64 L HA 0.538 4.877 4.340 -0.002 0.000 0.258 64 L C -1.735 175.459 176.870 0.540 0.000 0.973 64 L CA -1.098 54.039 54.840 0.495 0.000 0.826 64 L CB 2.662 44.983 42.059 0.436 0.000 1.372 64 L HN 0.749 nan 8.230 nan 0.000 0.409 65 L N 2.278 123.784 121.223 0.471 0.000 2.325 65 L HA 0.514 4.853 4.340 -0.002 0.000 0.281 65 L C -1.428 175.625 176.870 0.305 0.000 1.004 65 L CA 0.076 55.200 54.840 0.474 0.000 0.823 65 L CB 1.068 43.361 42.059 0.390 0.000 1.236 65 L HN 0.285 nan 8.230 nan 0.000 0.415 66 Y N 5.431 125.857 120.300 0.211 0.000 2.360 66 Y HA 0.599 5.148 4.550 -0.002 0.000 0.337 66 Y C -0.626 175.311 175.900 0.062 0.000 1.039 66 Y CA -0.278 57.862 58.100 0.067 0.000 1.109 66 Y CB 1.423 39.878 38.460 -0.008 0.000 1.201 66 Y HN 0.620 nan 8.280 nan 0.000 0.458 67 Y N -0.627 119.715 120.300 0.069 0.000 2.597 67 Y HA 0.815 5.364 4.550 -0.002 0.000 0.340 67 Y C -0.923 175.008 175.900 0.052 0.000 1.097 67 Y CA -1.284 56.812 58.100 -0.006 0.000 1.037 67 Y CB 1.964 40.374 38.460 -0.082 0.000 1.305 67 Y HN 0.475 nan 8.280 nan 0.000 0.463 68 T N 0.740 115.449 114.554 0.258 0.000 2.982 68 T HA 0.242 4.590 4.350 -0.002 0.000 0.321 68 T C -1.637 173.246 174.700 0.306 0.000 1.229 68 T CA -0.659 61.580 62.100 0.231 0.000 1.044 68 T CB 1.596 70.478 68.868 0.023 0.000 1.184 68 T HN 0.897 nan 8.240 nan 0.000 0.477 69 E N 2.914 123.235 120.200 0.201 0.000 2.392 69 E HA 0.560 4.908 4.350 -0.002 0.000 0.264 69 E C -0.687 175.894 176.600 -0.032 0.000 1.024 69 E CA -0.284 55.925 56.400 -0.318 0.000 0.903 69 E CB 0.408 29.913 29.700 -0.325 0.000 0.963 69 E HN 0.504 nan 8.360 nan 0.000 0.432 70 F N -0.071 119.640 119.950 -0.398 0.000 2.741 70 F HA 0.461 4.988 4.527 -0.000 0.000 0.311 70 F C -1.539 174.120 175.800 -0.235 0.000 1.149 70 F CA -0.995 56.837 58.000 -0.280 0.000 0.930 70 F CB 1.615 40.386 39.000 -0.382 0.000 1.312 70 F HN 0.133 nan 8.300 nan 0.000 0.450 71 T N 3.263 117.508 114.554 -0.515 0.000 2.809 71 T HA 0.435 4.784 4.350 -0.002 0.000 0.296 71 T C -2.810 171.608 174.700 -0.470 0.000 1.015 71 T CA -1.304 60.471 62.100 -0.542 0.000 0.954 71 T CB 1.332 70.066 68.868 -0.224 0.000 0.950 71 T HN 0.327 nan 8.240 nan 0.000 0.450 72 P HA 0.246 nan 4.420 nan 0.000 0.268 72 P C 0.052 177.384 177.300 0.053 0.000 1.205 72 P CA -0.184 62.868 63.100 -0.081 0.000 0.771 72 P CB 0.486 32.212 31.700 0.043 0.000 0.858 73 T N -2.119 112.540 114.554 0.176 0.000 2.858 73 T HA 0.337 4.686 4.350 -0.002 0.000 0.285 73 T C 0.941 175.720 174.700 0.132 0.000 1.052 73 T CA -0.600 61.568 62.100 0.113 0.000 1.009 73 T CB 1.421 70.343 68.868 0.090 0.000 1.241 73 T HN 0.309 nan 8.240 nan 0.000 0.542 74 E N -0.204 120.045 120.200 0.081 0.000 2.208 74 E HA 0.023 4.371 4.350 -0.002 0.000 0.193 74 E C 1.578 178.217 176.600 0.065 0.000 0.988 74 E CA 0.770 57.209 56.400 0.065 0.000 0.828 74 E CB 0.084 29.807 29.700 0.038 0.000 0.763 74 E HN 0.529 nan 8.360 nan 0.000 0.478 75 K N 0.123 120.561 120.400 0.063 0.000 2.355 75 K HA 0.067 4.386 4.320 -0.002 0.000 0.198 75 K C -0.506 176.120 176.600 0.044 0.000 1.039 75 K CA -0.182 56.132 56.287 0.044 0.000 1.075 75 K CB 0.670 33.185 32.500 0.025 0.000 0.870 75 K HN -0.002 nan 8.250 nan 0.000 0.540 76 D N 2.640 123.087 120.400 0.079 0.000 2.348 76 D HA 0.054 4.693 4.640 -0.002 0.000 0.253 76 D C -0.430 175.874 176.300 0.007 0.000 1.161 76 D CA 0.452 54.459 54.000 0.012 0.000 0.876 76 D CB 0.898 41.741 40.800 0.072 0.000 1.160 76 D HN 0.047 nan 8.370 nan 0.000 0.459 77 E N 1.869 121.983 120.200 -0.144 0.000 2.175 77 E HA 0.331 4.679 4.350 -0.002 0.000 0.278 77 E C -0.738 175.722 176.600 -0.234 0.000 0.969 77 E CA -0.575 55.793 56.400 -0.054 0.000 0.796 77 E CB 1.148 30.837 29.700 -0.018 0.000 1.104 77 E HN 0.344 nan 8.360 nan 0.000 0.395 78 Y N 0.840 121.299 120.300 0.266 0.000 2.524 78 Y HA 0.730 5.279 4.550 -0.002 0.000 0.344 78 Y C 0.133 176.135 175.900 0.170 0.000 1.012 78 Y CA -0.749 57.453 58.100 0.169 0.000 1.068 78 Y CB 2.231 40.733 38.460 0.069 0.000 1.249 78 Y HN 0.609 nan 8.280 nan 0.000 0.468 79 A N 0.296 123.253 122.820 0.228 0.000 2.581 79 A HA 0.693 5.012 4.320 -0.002 0.000 0.290 79 A C -1.982 175.643 177.584 0.068 0.000 1.119 79 A CA -0.726 51.400 52.037 0.148 0.000 0.670 79 A CB 1.172 20.233 19.000 0.102 0.000 1.280 79 A HN 0.796 nan 8.150 nan 0.000 0.425 80 c N 0.643 119.269 118.600 0.044 0.000 2.364 80 c HA 0.785 5.354 4.570 -0.002 0.000 0.324 80 c C -0.039 174.033 174.090 -0.030 0.000 1.234 80 c CA -0.449 55.873 56.329 -0.012 0.000 1.417 80 c CB 0.216 42.718 42.510 -0.014 0.000 2.101 80 c HN 0.887 nan 8.230 nan 0.000 0.466 81 R N 4.694 125.157 120.500 -0.062 0.000 2.294 81 R HA 0.789 5.128 4.340 -0.002 0.000 0.319 81 R C -1.517 174.713 176.300 -0.116 0.000 0.984 81 R CA -0.235 55.824 56.100 -0.068 0.000 0.861 81 R CB 1.096 31.363 30.300 -0.056 0.000 1.104 81 R HN 0.615 nan 8.270 nan 0.000 0.451 82 V N 4.213 124.064 119.914 -0.105 0.000 2.735 82 V HA 0.438 4.557 4.120 -0.002 0.000 0.310 82 V C -0.908 175.128 176.094 -0.096 0.000 1.061 82 V CA -0.915 61.300 62.300 -0.143 0.000 0.913 82 V CB 2.079 33.806 31.823 -0.161 0.000 1.005 82 V HN 0.814 nan 8.190 nan 0.000 0.428 83 N N 2.298 120.939 118.700 -0.098 0.000 2.260 83 N HA 0.523 5.262 4.740 -0.002 0.000 0.293 83 N C -1.433 174.086 175.510 0.015 0.000 1.058 83 N CA -0.450 52.576 53.050 -0.040 0.000 0.824 83 N CB 1.766 40.224 38.487 -0.049 0.000 1.551 83 N HN 0.913 nan 8.380 nan 0.000 0.475 84 H N 1.925 120.949 119.070 -0.077 0.000 3.042 84 H HA 0.194 4.749 4.556 -0.002 0.000 0.346 84 H C -0.187 175.134 175.328 -0.012 0.000 1.294 84 H CA -0.480 55.538 56.048 -0.051 0.000 1.141 84 H CB 1.749 31.473 29.762 -0.063 0.000 1.872 84 H HN 0.260 nan 8.280 nan 0.000 0.541 85 V N 2.753 122.363 119.914 -0.505 0.000 2.568 85 V HA -0.204 3.915 4.120 -0.002 0.000 0.253 85 V C 2.080 178.129 176.094 -0.076 0.000 1.072 85 V CA 3.008 65.152 62.300 -0.259 0.000 1.084 85 V CB -0.666 30.987 31.823 -0.283 0.000 0.676 85 V HN 0.888 nan 8.190 nan 0.000 0.469 86 T N -1.834 112.759 114.554 0.066 0.000 3.160 86 T HA 0.139 4.488 4.350 -0.002 0.000 0.257 86 T C 0.423 175.191 174.700 0.113 0.000 1.147 86 T CA 0.261 62.457 62.100 0.161 0.000 1.064 86 T CB -0.556 68.489 68.868 0.295 0.000 0.949 86 T HN 0.388 nan 8.240 nan 0.000 0.526 87 L N 2.217 123.490 121.223 0.083 0.000 2.316 87 L HA 0.386 4.725 4.340 -0.002 0.000 0.280 87 L C 1.490 178.373 176.870 0.022 0.000 1.006 87 L CA -0.737 54.134 54.840 0.051 0.000 0.836 87 L CB 1.731 43.819 42.059 0.049 0.000 1.221 87 L HN 0.149 nan 8.230 nan 0.000 0.418 88 S N 1.821 117.532 115.700 0.018 0.000 2.419 88 S HA -0.178 4.290 4.470 -0.002 0.000 0.235 88 S C 0.518 175.119 174.600 0.002 0.000 1.019 88 S CA 0.889 59.094 58.200 0.008 0.000 0.982 88 S CB -0.239 62.967 63.200 0.009 0.000 0.789 88 S HN 0.766 nan 8.310 nan 0.000 0.490 89 Q N -0.242 119.560 119.800 0.004 0.000 2.462 89 Q HA 0.624 4.963 4.340 -0.002 0.000 0.285 89 Q C -3.493 172.505 176.000 -0.003 0.000 1.035 89 Q CA -2.446 53.355 55.803 -0.002 0.000 0.799 89 Q CB 0.917 29.654 28.738 -0.003 0.000 1.452 89 Q HN -0.064 nan 8.270 nan 0.000 0.404 90 P HA -0.036 nan 4.420 nan 0.000 0.264 90 P C -1.301 175.990 177.300 -0.015 0.000 1.179 90 P CA 0.199 63.287 63.100 -0.019 0.000 0.763 90 P CB 0.424 32.108 31.700 -0.026 0.000 0.806 91 K N 3.369 123.757 120.400 -0.020 0.000 2.235 91 K HA 0.360 4.679 4.320 -0.002 0.000 0.266 91 K C -0.586 176.006 176.600 -0.014 0.000 0.980 91 K CA -0.638 55.641 56.287 -0.012 0.000 0.849 91 K CB 0.624 33.119 32.500 -0.009 0.000 1.098 91 K HN 0.350 nan 8.250 nan 0.000 0.445 92 I N 4.780 125.349 120.570 -0.001 0.000 2.331 92 I HA 0.216 4.385 4.170 -0.002 0.000 0.292 92 I C -0.253 175.879 176.117 0.025 0.000 0.998 92 I CA -0.714 60.591 61.300 0.008 0.000 1.267 92 I CB 1.482 39.489 38.000 0.011 0.000 1.386 92 I HN 0.273 nan 8.210 nan 0.000 0.476 93 V N 7.235 127.172 119.914 0.039 0.000 2.376 93 V HA 0.278 4.397 4.120 -0.002 0.000 0.287 93 V C 0.346 176.502 176.094 0.105 0.000 1.015 93 V CA -1.094 61.246 62.300 0.067 0.000 0.834 93 V CB 1.586 33.453 31.823 0.072 0.000 1.001 93 V HN 0.625 nan 8.190 nan 0.000 0.428 94 K N 3.030 123.494 120.400 0.108 0.000 2.355 94 K HA 0.082 4.401 4.320 -0.002 0.000 0.270 94 K C -0.367 176.374 176.600 0.235 0.000 1.003 94 K CA -0.351 56.027 56.287 0.151 0.000 0.957 94 K CB 1.010 33.572 32.500 0.103 0.000 0.939 94 K HN 0.657 nan 8.250 nan 0.000 0.482 95 W N 3.767 125.121 121.300 0.091 0.000 2.304 95 W HA 0.032 4.690 4.660 -0.003 0.000 0.313 95 W C -0.474 176.112 176.519 0.112 0.000 1.323 95 W CA -0.119 57.291 57.345 0.109 0.000 1.223 95 W CB 0.337 29.876 29.460 0.131 0.000 1.237 95 W HN 0.438 nan 8.180 nan 0.000 0.535 96 D N 5.336 125.583 120.400 -0.255 0.000 2.425 96 D HA 0.190 4.829 4.640 -0.002 0.000 0.240 96 D C 0.975 176.899 176.300 -0.626 0.000 1.080 96 D CA -0.560 53.216 54.000 -0.373 0.000 0.836 96 D CB 1.128 41.857 40.800 -0.119 0.000 1.125 96 D HN 0.624 nan 8.370 nan 0.000 0.525 97 R N 2.118 122.134 120.500 -0.806 0.000 2.310 97 R HA 0.177 4.516 4.340 -0.002 0.000 0.202 97 R C -0.367 175.806 176.300 -0.211 0.000 0.933 97 R CA -0.004 55.706 56.100 -0.650 0.000 1.054 97 R CB 0.020 29.814 30.300 -0.845 0.000 0.985 97 R HN 0.269 nan 8.270 nan 0.000 0.489 98 D N 0.564 120.864 120.400 -0.166 0.000 2.400 98 D HA 0.127 4.766 4.640 -0.002 0.000 0.197 98 D C -0.348 175.919 176.300 -0.056 0.000 1.295 98 D CA -0.568 53.390 54.000 -0.071 0.000 0.878 98 D CB 0.602 41.370 40.800 -0.054 0.000 1.659 98 D HN 0.076 nan 8.370 nan 0.000 0.546 99 M N 0.000 119.582 119.600 -0.029 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 99 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 99 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411