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 1b0g_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 0.000 176.307 176.300 0.012 0.000 1.140 0 M CA 0.000 55.301 55.300 0.001 0.000 0.988 0 M CB 0.000 32.608 32.600 0.014 0.000 1.302 1 I N 2.208 122.770 120.570 -0.013 0.000 2.683 1 I HA -0.036 4.134 4.170 0.000 0.000 0.286 1 I C -0.172 175.997 176.117 0.087 0.000 1.175 1 I CA 0.870 62.164 61.300 -0.011 0.000 1.429 1 I CB 0.303 38.223 38.000 -0.134 0.000 1.371 1 I HN 0.493 nan 8.210 nan 0.000 0.569 2 Q N 7.270 127.142 119.800 0.121 0.000 2.414 2 Q HA 0.398 4.738 4.340 0.000 0.000 0.256 2 Q C -1.144 174.998 176.000 0.237 0.000 0.974 2 Q CA -0.670 55.259 55.803 0.210 0.000 0.723 2 Q CB 1.951 30.769 28.738 0.134 0.000 1.281 2 Q HN 0.575 nan 8.270 nan 0.000 0.470 3 R N 0.734 121.432 120.500 0.330 0.000 2.474 3 R HA 0.484 4.824 4.340 0.000 0.000 0.295 3 R C -0.286 176.181 176.300 0.278 0.000 0.980 3 R CA -0.487 55.767 56.100 0.256 0.000 0.934 3 R CB 1.242 31.672 30.300 0.216 0.000 1.101 3 R HN 0.253 nan 8.270 nan 0.000 0.469 4 T N 4.780 119.445 114.554 0.185 0.000 2.817 4 T HA 0.220 4.570 4.350 0.000 0.000 0.293 4 T C -2.077 172.675 174.700 0.087 0.000 0.964 4 T CA -1.293 60.885 62.100 0.130 0.000 1.085 4 T CB 0.968 69.901 68.868 0.109 0.000 0.921 4 T HN 0.392 nan 8.240 nan 0.000 0.502 5 P HA 0.234 nan 4.420 nan 0.000 0.276 5 P C -0.712 176.611 177.300 0.037 0.000 1.230 5 P CA -0.551 62.579 63.100 0.051 0.000 0.776 5 P CB 0.786 32.359 31.700 -0.211 0.000 0.888 6 K N 3.200 123.641 120.400 0.069 0.000 2.205 6 K HA 0.497 4.817 4.320 0.000 0.000 0.279 6 K C 0.075 176.705 176.600 0.050 0.000 1.027 6 K CA -0.579 55.743 56.287 0.058 0.000 0.932 6 K CB 0.805 33.348 32.500 0.071 0.000 1.032 6 K HN 0.440 nan 8.250 nan 0.000 0.466 7 I N 2.382 122.991 120.570 0.065 0.000 2.404 7 I HA 0.196 4.366 4.170 0.000 0.000 0.293 7 I C -0.421 175.792 176.117 0.160 0.000 0.992 7 I CA -0.599 60.755 61.300 0.089 0.000 1.149 7 I CB 1.702 39.734 38.000 0.052 0.000 1.315 7 I HN 0.403 nan 8.210 nan 0.000 0.446 8 Q N 5.090 125.047 119.800 0.261 0.000 2.303 8 Q HA 0.395 4.735 4.340 0.000 0.000 0.267 8 Q C -1.317 174.992 176.000 0.515 0.000 1.011 8 Q CA -0.476 55.547 55.803 0.366 0.000 0.740 8 Q CB 3.284 32.241 28.738 0.365 0.000 1.250 8 Q HN 0.525 nan 8.270 nan 0.000 0.458 9 V N 5.508 125.669 119.914 0.412 0.000 2.350 9 V HA 0.622 4.743 4.120 0.000 0.000 0.276 9 V C -1.551 174.877 176.094 0.556 0.000 1.028 9 V CA -0.019 62.484 62.300 0.339 0.000 0.860 9 V CB 0.061 32.029 31.823 0.243 0.000 0.990 9 V HN 0.686 nan 8.190 nan 0.000 0.453 10 Y N 2.996 123.443 120.300 0.244 0.000 2.829 10 Y HA 0.888 5.439 4.550 0.000 0.000 0.322 10 Y C -0.302 175.684 175.900 0.143 0.000 1.357 10 Y CA -0.905 57.398 58.100 0.338 0.000 1.081 10 Y CB 0.971 39.567 38.460 0.227 0.000 1.339 10 Y HN 0.605 nan 8.280 nan 0.000 0.469 11 S N -0.141 115.785 115.700 0.376 0.000 2.600 11 S HA 0.488 4.958 4.470 0.000 0.000 0.300 11 S C 0.524 175.256 174.600 0.221 0.000 1.087 11 S CA -0.713 57.603 58.200 0.193 0.000 0.965 11 S CB 2.493 65.928 63.200 0.393 0.000 1.089 11 S HN 1.000 nan 8.310 nan 0.000 0.496 12 R N 0.535 121.092 120.500 0.096 0.000 2.070 12 R HA -0.048 4.292 4.340 0.000 0.000 0.233 12 R C 0.169 176.349 176.300 -0.199 0.000 1.137 12 R CA 1.345 57.375 56.100 -0.117 0.000 0.945 12 R CB -0.268 29.842 30.300 -0.318 0.000 0.845 12 R HN 0.783 nan 8.270 nan 0.000 0.430 13 H N -0.512 118.662 119.070 0.174 0.000 2.616 13 H HA 0.332 4.889 4.556 0.000 0.000 0.353 13 H C -2.293 173.132 175.328 0.162 0.000 1.170 13 H CA -2.818 53.310 56.048 0.134 0.000 1.212 13 H CB 1.071 30.892 29.762 0.098 0.000 1.653 13 H HN 0.058 nan 8.280 nan 0.000 0.537 14 P HA 0.004 nan 4.420 nan 0.000 0.261 14 P C -0.548 176.873 177.300 0.202 0.000 1.183 14 P CA 0.032 63.255 63.100 0.204 0.000 0.761 14 P CB 0.220 32.002 31.700 0.137 0.000 0.785 15 A N 4.166 127.138 122.820 0.254 0.000 2.515 15 A HA 0.085 4.405 4.320 0.000 0.000 0.263 15 A C 0.139 177.803 177.584 0.133 0.000 1.096 15 A CA 0.304 52.491 52.037 0.250 0.000 0.769 15 A CB -0.516 18.769 19.000 0.475 0.000 1.040 15 A HN 0.530 nan 8.150 nan 0.000 0.505 16 E N 3.017 123.259 120.200 0.070 0.000 2.220 16 E HA 0.186 4.536 4.350 0.000 0.000 0.256 16 E C -0.925 175.679 176.600 0.005 0.000 0.881 16 E CA -1.001 55.420 56.400 0.035 0.000 0.766 16 E CB 1.076 30.787 29.700 0.018 0.000 1.187 16 E HN 0.705 nan 8.360 nan 0.000 0.419 17 N N 1.455 120.169 118.700 0.023 0.000 2.353 17 N HA 0.045 4.786 4.740 0.000 0.000 0.248 17 N C 1.195 176.697 175.510 -0.013 0.000 1.240 17 N CA 1.424 54.482 53.050 0.012 0.000 0.862 17 N CB 0.832 39.341 38.487 0.036 0.000 1.086 17 N HN 0.904 nan 8.380 nan 0.000 0.453 18 G N 0.813 109.594 108.800 -0.031 0.000 2.253 18 G HA2 -0.311 3.649 3.960 0.000 0.000 0.251 18 G HA3 -0.311 3.649 3.960 0.000 0.000 0.251 18 G C -0.099 174.766 174.900 -0.058 0.000 0.998 18 G CA 0.227 45.306 45.100 -0.035 0.000 0.621 18 G HN 0.561 nan 8.290 nan 0.000 0.524 19 K N 1.626 121.980 120.400 -0.077 0.000 2.183 19 K HA 0.552 4.872 4.320 0.000 0.000 0.274 19 K C 0.716 177.229 176.600 -0.145 0.000 1.009 19 K CA 0.170 56.405 56.287 -0.087 0.000 0.888 19 K CB 1.565 34.028 32.500 -0.062 0.000 1.078 19 K HN 0.429 nan 8.250 nan 0.000 0.459 20 S N 2.417 118.044 115.700 -0.122 0.000 2.560 20 S HA 0.131 4.601 4.470 0.000 0.000 0.284 20 S C 0.101 174.632 174.600 -0.115 0.000 1.327 20 S CA -0.355 57.755 58.200 -0.150 0.000 1.055 20 S CB 0.620 63.764 63.200 -0.094 0.000 0.868 20 S HN 0.714 nan 8.310 nan 0.000 0.506 21 N N 0.052 118.648 118.700 -0.173 0.000 3.526 21 N HA 0.552 5.292 4.740 0.000 0.000 0.328 21 N C -2.197 173.370 175.510 0.095 0.000 1.601 21 N CA -0.836 52.247 53.050 0.054 0.000 0.834 21 N CB 0.761 39.178 38.487 -0.117 0.000 1.983 21 N HN 0.607 nan 8.380 nan 0.000 0.579 22 F N 0.847 120.962 119.950 0.275 0.000 2.557 22 F HA 0.479 5.006 4.527 0.000 0.000 0.316 22 F C -0.453 175.353 175.800 0.009 0.000 1.141 22 F CA -0.679 57.438 58.000 0.194 0.000 0.922 22 F CB 1.603 40.626 39.000 0.038 0.000 1.194 22 F HN 0.237 nan 8.300 nan 0.000 0.443 23 L N 5.426 126.439 121.223 -0.350 0.000 2.265 23 L HA 0.518 4.858 4.340 0.000 0.000 0.288 23 L C -0.744 175.871 176.870 -0.424 0.000 1.058 23 L CA -0.037 54.241 54.840 -0.937 0.000 0.809 23 L CB 0.183 41.224 42.059 -1.696 0.000 1.179 23 L HN 0.463 nan 8.230 nan 0.000 0.429 24 N N 3.540 121.953 118.700 -0.478 0.000 2.404 24 N HA 0.488 5.228 4.740 0.000 0.000 0.297 24 N C -1.473 173.811 175.510 -0.376 0.000 1.163 24 N CA -0.376 52.413 53.050 -0.436 0.000 0.864 24 N CB 1.949 39.913 38.487 -0.871 0.000 1.247 24 N HN 0.627 nan 8.380 nan 0.000 0.510 25 c N 2.664 121.217 118.600 -0.078 0.000 2.660 25 c HA 0.350 4.920 4.570 0.000 0.000 0.336 25 c C -1.236 173.038 174.090 0.307 0.000 1.058 25 c CA -0.763 55.625 56.329 0.098 0.000 1.368 25 c CB -1.284 41.263 42.510 0.062 0.000 1.884 25 c HN 0.680 nan 8.230 nan 0.000 0.454 26 Y N 6.500 126.975 120.300 0.292 0.000 2.383 26 Y HA 0.568 5.118 4.550 0.000 0.000 0.344 26 Y C 0.031 176.106 175.900 0.293 0.000 0.986 26 Y CA -0.391 57.921 58.100 0.352 0.000 1.175 26 Y CB 1.154 39.889 38.460 0.459 0.000 1.152 26 Y HN 0.667 nan 8.280 nan 0.000 0.511 27 V N 3.837 123.697 119.914 -0.089 0.000 2.459 27 V HA 0.942 5.063 4.120 0.000 0.000 0.295 27 V C -0.535 175.533 176.094 -0.043 0.000 1.029 27 V CA -0.197 62.068 62.300 -0.059 0.000 0.874 27 V CB 0.832 32.635 31.823 -0.033 0.000 0.985 27 V HN 0.846 nan 8.190 nan 0.000 0.438 28 S N 1.892 117.613 115.700 0.036 0.000 2.656 28 S HA 0.842 5.312 4.470 0.000 0.000 0.273 28 S C 0.628 175.333 174.600 0.175 0.000 1.168 28 S CA 0.054 58.304 58.200 0.083 0.000 0.817 28 S CB 1.106 64.202 63.200 -0.173 0.000 1.146 28 S HN 2.606 nan 8.310 nan 0.000 0.475 29 G N 0.235 109.079 108.800 0.074 0.000 2.155 29 G HA2 -0.200 3.760 3.960 0.000 0.000 0.257 29 G HA3 -0.200 3.760 3.960 0.000 0.000 0.257 29 G C -0.179 174.795 174.900 0.122 0.000 0.983 29 G CA 0.702 45.848 45.100 0.076 0.000 0.676 29 G HN 1.665 nan 8.290 nan 0.000 0.528 30 F N -0.918 119.075 119.950 0.071 0.000 2.450 30 F HA 0.914 5.441 4.527 0.001 0.000 0.328 30 F C 0.148 176.106 175.800 0.263 0.000 1.068 30 F CA -1.773 56.242 58.000 0.026 0.000 1.007 30 F CB 1.365 40.172 39.000 -0.323 0.000 1.251 30 F HN 0.184 nan 8.300 nan 0.000 0.492 31 H N 0.993 120.344 119.070 0.468 0.000 3.151 31 H HA 0.288 4.844 4.556 0.000 0.000 0.333 31 H C -3.040 172.606 175.328 0.530 0.000 1.093 31 H CA -1.390 54.944 56.048 0.478 0.000 1.342 31 H CB 2.933 32.830 29.762 0.224 0.000 1.983 31 H HN 0.477 nan 8.280 nan 0.000 0.503 32 P HA 0.033 nan 4.420 nan 0.000 0.293 32 P C 0.719 178.196 177.300 0.295 0.000 1.298 32 P CA -0.066 63.181 63.100 0.244 0.000 0.757 32 P CB 0.824 32.623 31.700 0.165 0.000 1.262 33 S N -2.239 113.361 115.700 -0.167 0.000 2.447 33 S HA -0.093 4.377 4.470 0.000 0.000 0.233 33 S C 0.240 174.845 174.600 0.009 0.000 1.006 33 S CA 0.496 58.441 58.200 -0.426 0.000 0.957 33 S CB -1.268 61.260 63.200 -1.120 0.000 0.773 33 S HN 0.393 nan 8.310 nan 0.000 0.507 34 D N 1.426 121.836 120.400 0.017 0.000 2.458 34 D HA 0.542 5.183 4.640 0.000 0.000 0.243 34 D C -0.429 175.908 176.300 0.063 0.000 1.146 34 D CA 0.585 54.586 54.000 0.002 0.000 0.877 34 D CB 0.492 41.273 40.800 -0.031 0.000 1.176 34 D HN 0.384 nan 8.370 nan 0.000 0.461 35 I N 0.793 121.335 120.570 -0.047 0.000 2.739 35 I HA 0.074 4.244 4.170 0.000 0.000 0.288 35 I C -1.752 174.263 176.117 -0.170 0.000 1.582 35 I CA -0.604 60.612 61.300 -0.140 0.000 1.035 35 I CB 1.645 39.352 38.000 -0.489 0.000 1.432 35 I HN 0.253 nan 8.210 nan 0.000 0.444 36 E N 7.743 127.839 120.200 -0.173 0.000 2.092 36 E HA 0.477 4.827 4.350 0.000 0.000 0.271 36 E C -2.041 174.387 176.600 -0.286 0.000 0.919 36 E CA -0.390 55.901 56.400 -0.183 0.000 0.760 36 E CB 1.719 31.348 29.700 -0.120 0.000 1.106 36 E HN 0.412 nan 8.360 nan 0.000 0.408 37 V N 4.769 124.407 119.914 -0.460 0.000 2.540 37 V HA 0.394 4.514 4.120 0.000 0.000 0.302 37 V C -0.495 175.294 176.094 -0.508 0.000 1.035 37 V CA -0.804 61.117 62.300 -0.631 0.000 0.873 37 V CB 1.954 33.034 31.823 -1.238 0.000 0.992 37 V HN 0.667 nan 8.190 nan 0.000 0.428 38 D N 3.210 123.431 120.400 -0.299 0.000 2.671 38 D HA 0.582 5.222 4.640 0.000 0.000 0.232 38 D C -0.943 175.290 176.300 -0.111 0.000 1.114 38 D CA -0.316 53.584 54.000 -0.166 0.000 0.858 38 D CB 2.743 43.479 40.800 -0.106 0.000 1.544 38 D HN 0.295 nan 8.370 nan 0.000 0.471 39 L N 2.007 123.192 121.223 -0.063 0.000 2.307 39 L HA 0.532 4.873 4.340 0.000 0.000 0.284 39 L C -0.489 176.374 176.870 -0.012 0.000 1.023 39 L CA -0.698 54.120 54.840 -0.038 0.000 0.810 39 L CB 1.156 43.188 42.059 -0.045 0.000 1.231 39 L HN 0.133 nan 8.230 nan 0.000 0.423 40 L N 3.628 124.854 121.223 0.006 0.000 2.362 40 L HA 0.562 4.902 4.340 0.000 0.000 0.271 40 L C -0.414 176.421 176.870 -0.059 0.000 1.002 40 L CA -0.691 54.139 54.840 -0.016 0.000 0.818 40 L CB 2.155 44.199 42.059 -0.026 0.000 1.298 40 L HN 0.489 nan 8.230 nan 0.000 0.420 41 K N 3.044 123.356 120.400 -0.147 0.000 2.425 41 K HA 0.291 4.611 4.320 0.000 0.000 0.259 41 K C -0.353 176.086 176.600 -0.269 0.000 0.978 41 K CA -0.437 55.603 56.287 -0.412 0.000 0.883 41 K CB 0.596 32.907 32.500 -0.315 0.000 1.110 41 K HN 0.673 nan 8.250 nan 0.000 0.436 42 N N 3.298 121.834 118.700 -0.273 0.000 2.721 42 N HA -0.228 4.512 4.740 0.000 0.000 0.249 42 N C 0.575 176.034 175.510 -0.085 0.000 1.072 42 N CA 1.496 54.461 53.050 -0.141 0.000 0.710 42 N CB -1.160 37.255 38.487 -0.120 0.000 0.993 42 N HN 1.112 nan 8.380 nan 0.000 0.547 43 G N -0.973 107.782 108.800 -0.075 0.000 2.268 43 G HA2 -0.347 3.614 3.960 0.000 0.000 0.240 43 G HA3 -0.347 3.614 3.960 0.000 0.000 0.240 43 G C -0.146 174.728 174.900 -0.043 0.000 1.010 43 G CA 0.670 45.742 45.100 -0.046 0.000 0.618 43 G HN 0.706 nan 8.290 nan 0.000 0.516 44 E N 1.087 121.256 120.200 -0.052 0.000 2.249 44 E HA 0.670 5.020 4.350 0.000 0.000 0.280 44 E C 0.439 177.018 176.600 -0.036 0.000 1.016 44 E CA -1.000 55.377 56.400 -0.039 0.000 0.830 44 E CB 1.116 30.795 29.700 -0.035 0.000 1.081 44 E HN 0.439 nan 8.360 nan 0.000 0.395 45 R N 3.020 123.503 120.500 -0.027 0.000 2.585 45 R HA 0.090 4.430 4.340 0.000 0.000 0.275 45 R C -0.421 175.871 176.300 -0.014 0.000 1.018 45 R CA -0.121 55.965 56.100 -0.023 0.000 1.072 45 R CB 0.308 30.594 30.300 -0.023 0.000 0.953 45 R HN 0.685 nan 8.270 nan 0.000 0.419 46 I N 4.186 124.751 120.570 -0.007 0.000 2.342 46 I HA 0.024 4.194 4.170 0.000 0.000 0.291 46 I C 0.908 177.025 176.117 0.000 0.000 1.010 46 I CA -0.273 61.029 61.300 0.004 0.000 1.308 46 I CB 1.729 39.739 38.000 0.016 0.000 1.400 46 I HN 0.696 nan 8.210 nan 0.000 0.488 47 E N 3.455 123.655 120.200 0.000 0.000 2.028 47 E HA -0.079 4.271 4.350 0.000 0.000 0.190 47 E C 0.859 177.457 176.600 -0.004 0.000 0.984 47 E CA 1.196 57.596 56.400 -0.001 0.000 0.800 47 E CB 0.112 29.811 29.700 -0.001 0.000 0.758 47 E HN 0.207 nan 8.360 nan 0.000 0.448 48 K N 1.627 122.021 120.400 -0.009 0.000 2.142 48 K HA 0.152 4.472 4.320 0.000 0.000 0.250 48 K C -1.425 175.154 176.600 -0.035 0.000 1.148 48 K CA -0.094 56.181 56.287 -0.021 0.000 1.040 48 K CB -0.386 32.104 32.500 -0.017 0.000 1.569 48 K HN -0.112 nan 8.250 nan 0.000 0.361 49 V N 3.973 123.864 119.914 -0.039 0.000 2.487 49 V HA 0.344 4.465 4.120 0.000 0.000 0.298 49 V C 0.150 176.159 176.094 -0.142 0.000 1.028 49 V CA -0.879 61.386 62.300 -0.058 0.000 0.860 49 V CB 1.858 33.699 31.823 0.029 0.000 0.991 49 V HN 0.556 nan 8.190 nan 0.000 0.427 50 E N 2.598 122.543 120.200 -0.425 0.000 2.259 50 E HA 0.721 5.071 4.350 0.000 0.000 0.257 50 E C -1.262 174.855 176.600 -0.805 0.000 0.998 50 E CA -0.747 55.246 56.400 -0.678 0.000 0.866 50 E CB 2.209 31.389 29.700 -0.868 0.000 1.220 50 E HN 0.973 nan 8.360 nan 0.000 0.415 51 H N -2.747 115.927 119.070 -0.661 0.000 3.016 51 H HA 0.374 4.930 4.556 0.000 0.000 0.362 51 H C -0.741 174.497 175.328 -0.150 0.000 1.233 51 H CA -1.003 54.677 56.048 -0.614 0.000 1.124 51 H CB 0.669 29.605 29.762 -1.377 0.000 1.850 51 H HN 0.420 nan 8.280 nan 0.000 0.549 52 S N 0.383 116.197 115.700 0.189 0.000 2.617 52 S HA 0.141 4.611 4.470 0.000 0.000 0.259 52 S C -0.286 174.421 174.600 0.179 0.000 1.301 52 S CA -0.730 57.588 58.200 0.197 0.000 0.984 52 S CB 0.391 63.727 63.200 0.228 0.000 0.954 52 S HN 0.675 nan 8.310 nan 0.000 0.572 53 D N 0.861 121.328 120.400 0.112 0.000 2.351 53 D HA 0.198 4.839 4.640 0.000 0.000 0.251 53 D C -0.021 176.310 176.300 0.051 0.000 1.137 53 D CA -0.353 53.697 54.000 0.084 0.000 0.879 53 D CB 0.707 41.535 40.800 0.046 0.000 1.181 53 D HN 0.473 nan 8.370 nan 0.000 0.448 54 L N 2.383 123.636 121.223 0.050 0.000 2.660 54 L HA 0.027 4.367 4.340 0.000 0.000 0.272 54 L C 0.144 177.022 176.870 0.013 0.000 1.194 54 L CA 1.028 55.879 54.840 0.018 0.000 0.945 54 L CB -0.055 42.001 42.059 -0.005 0.000 1.212 54 L HN 0.249 nan 8.230 nan 0.000 0.490 55 S N 3.974 119.586 115.700 -0.148 0.000 2.732 55 S HA 0.895 5.365 4.470 0.000 0.000 0.293 55 S C -1.026 173.353 174.600 -0.368 0.000 1.159 55 S CA -0.494 57.513 58.200 -0.321 0.000 0.847 55 S CB 0.922 63.799 63.200 -0.538 0.000 1.169 55 S HN 0.519 nan 8.310 nan 0.000 0.501 56 F N -0.707 119.053 119.950 -0.316 0.000 2.685 56 F HA 0.834 5.361 4.527 0.000 0.000 0.315 56 F C -0.115 175.729 175.800 0.074 0.000 1.126 56 F CA -0.980 56.903 58.000 -0.194 0.000 0.950 56 F CB 0.743 39.524 39.000 -0.364 0.000 1.360 56 F HN 0.407 nan 8.300 nan 0.000 0.469 57 S N -0.041 115.820 115.700 0.267 0.000 2.694 57 S HA 0.325 4.795 4.470 0.000 0.000 0.278 57 S C 0.811 175.367 174.600 -0.075 0.000 1.152 57 S CA -0.923 57.336 58.200 0.100 0.000 1.010 57 S CB 1.029 64.272 63.200 0.073 0.000 1.104 57 S HN 0.663 nan 8.310 nan 0.000 0.547 58 K N 0.827 121.121 120.400 -0.176 0.000 2.360 58 K HA -0.118 4.202 4.320 0.000 0.000 0.201 58 K C 0.427 176.714 176.600 -0.521 0.000 1.046 58 K CA 1.317 57.397 56.287 -0.345 0.000 0.945 58 K CB -0.243 32.123 32.500 -0.224 0.000 0.750 58 K HN 0.575 nan 8.250 nan 0.000 0.464 59 D N -1.848 118.356 120.400 -0.326 0.000 2.342 59 D HA -0.065 4.575 4.640 0.000 0.000 0.221 59 D C -0.216 176.007 176.300 -0.130 0.000 1.101 59 D CA -0.322 53.535 54.000 -0.238 0.000 0.837 59 D CB -0.520 40.242 40.800 -0.064 0.000 0.938 59 D HN 0.260 nan 8.370 nan 0.000 0.508 60 W N -0.238 121.055 121.300 -0.011 0.000 2.323 60 W HA -0.258 4.402 4.660 -0.000 0.000 0.261 60 W C -0.076 176.242 176.519 -0.336 0.000 1.029 60 W CA 0.308 57.526 57.345 -0.212 0.000 0.499 60 W CB -2.547 26.721 29.460 -0.319 0.000 2.045 60 W HN -0.098 nan 8.180 nan 0.000 1.374 61 S N 1.151 116.837 115.700 -0.024 0.000 2.528 61 S HA 0.423 4.893 4.470 0.000 0.000 0.277 61 S C 0.145 174.595 174.600 -0.249 0.000 1.297 61 S CA -0.599 57.540 58.200 -0.101 0.000 1.052 61 S CB 0.346 63.546 63.200 -0.000 0.000 0.917 61 S HN 0.041 nan 8.310 nan 0.000 0.492 62 F N 2.160 121.897 119.950 -0.355 0.000 2.399 62 F HA 0.463 4.990 4.527 0.000 0.000 0.313 62 F C 0.341 175.839 175.800 -0.504 0.000 1.202 62 F CA -0.394 57.276 58.000 -0.550 0.000 1.192 62 F CB 0.391 38.802 39.000 -0.981 0.000 1.256 62 F HN 0.613 nan 8.300 nan 0.000 0.558 63 Y N -0.743 119.552 120.300 -0.007 0.000 2.480 63 Y HA 0.756 5.306 4.550 0.000 0.000 0.329 63 Y C -2.177 173.865 175.900 0.236 0.000 1.127 63 Y CA -1.862 56.286 58.100 0.080 0.000 1.037 63 Y CB 0.623 39.128 38.460 0.075 0.000 1.320 63 Y HN 0.478 nan 8.280 nan 0.000 0.446 64 L N 3.971 125.458 121.223 0.442 0.000 2.424 64 L HA 0.635 4.975 4.340 0.000 0.000 0.258 64 L C -1.666 175.493 176.870 0.483 0.000 0.995 64 L CA -1.123 53.951 54.840 0.389 0.000 0.821 64 L CB 2.624 44.860 42.059 0.294 0.000 1.383 64 L HN 0.752 nan 8.230 nan 0.000 0.410 65 L N 1.673 123.156 121.223 0.434 0.000 2.319 65 L HA 0.540 4.880 4.340 0.000 0.000 0.281 65 L C -1.523 175.566 176.870 0.366 0.000 1.005 65 L CA 0.018 55.154 54.840 0.493 0.000 0.828 65 L CB 0.903 43.217 42.059 0.426 0.000 1.227 65 L HN 0.282 nan 8.230 nan 0.000 0.415 66 Y N 5.724 126.196 120.300 0.287 0.000 2.328 66 Y HA 0.588 5.139 4.550 0.001 0.000 0.337 66 Y C -0.574 175.420 175.900 0.157 0.000 1.008 66 Y CA -0.102 58.091 58.100 0.154 0.000 1.129 66 Y CB 1.143 39.638 38.460 0.059 0.000 1.185 66 Y HN 0.596 nan 8.280 nan 0.000 0.476 67 Y N -0.427 119.947 120.300 0.123 0.000 2.588 67 Y HA 0.835 5.386 4.550 0.000 0.000 0.343 67 Y C -0.773 175.188 175.900 0.102 0.000 1.065 67 Y CA -1.374 56.771 58.100 0.075 0.000 1.038 67 Y CB 1.933 40.445 38.460 0.086 0.000 1.297 67 Y HN 0.471 nan 8.280 nan 0.000 0.467 68 T N 0.689 115.370 114.554 0.212 0.000 2.942 68 T HA 0.307 4.657 4.350 0.000 0.000 0.327 68 T C -1.724 172.914 174.700 -0.103 0.000 1.360 68 T CA -0.787 61.346 62.100 0.053 0.000 1.055 68 T CB 1.370 70.207 68.868 -0.051 0.000 1.261 68 T HN 0.792 nan 8.240 nan 0.000 0.485 69 E N 2.657 122.669 120.200 -0.315 0.000 2.316 69 E HA 0.517 4.867 4.350 0.000 0.000 0.275 69 E C -0.706 175.806 176.600 -0.148 0.000 1.029 69 E CA -0.294 55.743 56.400 -0.605 0.000 0.871 69 E CB 0.602 29.937 29.700 -0.608 0.000 1.022 69 E HN 0.441 nan 8.360 nan 0.000 0.418 70 F N -1.177 118.529 119.950 -0.408 0.000 2.668 70 F HA 0.485 5.012 4.527 -0.000 0.000 0.309 70 F C -1.190 174.471 175.800 -0.231 0.000 1.117 70 F CA -1.335 56.489 58.000 -0.294 0.000 0.951 70 F CB 1.261 39.998 39.000 -0.438 0.000 1.323 70 F HN 0.049 nan 8.300 nan 0.000 0.451 71 T N 4.351 118.657 114.554 -0.414 0.000 2.912 71 T HA 0.431 4.781 4.350 0.000 0.000 0.326 71 T C -2.770 171.680 174.700 -0.416 0.000 1.080 71 T CA -1.124 60.706 62.100 -0.450 0.000 1.000 71 T CB 1.079 69.838 68.868 -0.183 0.000 1.008 71 T HN 0.467 nan 8.240 nan 0.000 0.473 72 P HA 0.167 nan 4.420 nan 0.000 0.267 72 P C -0.404 176.919 177.300 0.039 0.000 1.201 72 P CA 0.020 63.013 63.100 -0.179 0.000 0.775 72 P CB 0.593 32.260 31.700 -0.054 0.000 0.854 73 T N 0.394 115.063 114.554 0.192 0.000 2.896 73 T HA 0.108 4.458 4.350 0.000 0.000 0.297 73 T C 1.028 175.826 174.700 0.164 0.000 1.108 73 T CA -0.459 61.729 62.100 0.147 0.000 1.004 73 T CB 1.974 70.928 68.868 0.144 0.000 1.159 73 T HN 0.473 nan 8.240 nan 0.000 0.499 74 E N 0.918 121.182 120.200 0.106 0.000 2.160 74 E HA -0.118 4.232 4.350 0.000 0.000 0.195 74 E C 0.974 177.631 176.600 0.095 0.000 0.991 74 E CA 1.380 57.833 56.400 0.088 0.000 0.810 74 E CB 0.163 29.897 29.700 0.056 0.000 0.742 74 E HN 0.399 nan 8.360 nan 0.000 0.466 75 K N 0.115 120.574 120.400 0.098 0.000 2.374 75 K HA 0.110 4.430 4.320 0.000 0.000 0.202 75 K C -0.482 176.179 176.600 0.102 0.000 1.040 75 K CA -0.288 56.050 56.287 0.085 0.000 1.085 75 K CB 0.789 33.322 32.500 0.054 0.000 0.873 75 K HN -0.016 nan 8.250 nan 0.000 0.539 76 D N 2.443 122.941 120.400 0.163 0.000 2.304 76 D HA 0.101 4.741 4.640 0.000 0.000 0.250 76 D C -0.441 175.992 176.300 0.221 0.000 1.107 76 D CA 0.292 54.382 54.000 0.150 0.000 0.885 76 D CB 1.179 42.125 40.800 0.245 0.000 1.192 76 D HN 0.055 nan 8.370 nan 0.000 0.436 77 E N 1.547 121.766 120.200 0.032 0.000 2.171 77 E HA 0.383 4.733 4.350 0.000 0.000 0.271 77 E C -0.881 175.673 176.600 -0.077 0.000 0.916 77 E CA -0.666 55.804 56.400 0.117 0.000 0.774 77 E CB 1.484 31.221 29.700 0.062 0.000 1.128 77 E HN 0.326 nan 8.360 nan 0.000 0.403 78 Y N 0.643 121.098 120.300 0.258 0.000 2.536 78 Y HA 0.745 5.296 4.550 0.001 0.000 0.347 78 Y C 0.049 176.041 175.900 0.152 0.000 1.000 78 Y CA -0.759 57.419 58.100 0.130 0.000 1.051 78 Y CB 2.269 40.705 38.460 -0.040 0.000 1.259 78 Y HN 0.619 nan 8.280 nan 0.000 0.468 79 A N 0.302 123.242 122.820 0.199 0.000 2.588 79 A HA 0.710 5.030 4.320 0.000 0.000 0.290 79 A C -1.900 175.725 177.584 0.068 0.000 1.136 79 A CA -0.738 51.385 52.037 0.142 0.000 0.681 79 A CB 1.188 20.244 19.000 0.092 0.000 1.282 79 A HN 0.821 nan 8.150 nan 0.000 0.421 80 c N 0.544 119.174 118.600 0.050 0.000 2.369 80 c HA 0.826 5.396 4.570 0.000 0.000 0.322 80 c C -0.100 173.977 174.090 -0.022 0.000 1.258 80 c CA -0.465 55.862 56.329 -0.003 0.000 1.487 80 c CB 0.434 42.946 42.510 0.004 0.000 2.165 80 c HN 0.875 nan 8.230 nan 0.000 0.483 81 R N 4.832 125.295 120.500 -0.060 0.000 2.343 81 R HA 0.782 5.122 4.340 0.000 0.000 0.320 81 R C -1.571 174.661 176.300 -0.114 0.000 0.956 81 R CA -0.291 55.769 56.100 -0.066 0.000 0.836 81 R CB 1.285 31.552 30.300 -0.056 0.000 1.151 81 R HN 0.658 nan 8.270 nan 0.000 0.450 82 V N 3.740 123.591 119.914 -0.106 0.000 2.769 82 V HA 0.486 4.606 4.120 0.000 0.000 0.312 82 V C -0.591 175.440 176.094 -0.104 0.000 1.061 82 V CA -0.952 61.260 62.300 -0.147 0.000 0.931 82 V CB 2.126 33.853 31.823 -0.160 0.000 1.010 82 V HN 0.875 nan 8.190 nan 0.000 0.433 83 N N 0.948 119.581 118.700 -0.111 0.000 2.235 83 N HA 0.578 5.318 4.740 0.000 0.000 0.293 83 N C -1.541 173.965 175.510 -0.006 0.000 1.083 83 N CA -0.587 52.432 53.050 -0.053 0.000 0.801 83 N CB 1.690 40.143 38.487 -0.057 0.000 1.559 83 N HN 0.928 nan 8.380 nan 0.000 0.472 84 H N 1.076 120.082 119.070 -0.105 0.000 3.014 84 H HA 0.145 4.701 4.556 0.000 0.000 0.337 84 H C 0.713 176.019 175.328 -0.037 0.000 1.320 84 H CA -0.613 55.380 56.048 -0.091 0.000 1.128 84 H CB 1.428 31.125 29.762 -0.108 0.000 1.862 84 H HN 0.347 nan 8.280 nan 0.000 0.536 85 V N 0.416 120.040 119.914 -0.483 0.000 2.568 85 V HA -0.185 3.935 4.120 0.000 0.000 0.253 85 V C 1.728 177.758 176.094 -0.106 0.000 1.072 85 V CA 2.264 64.405 62.300 -0.266 0.000 1.084 85 V CB -1.580 30.073 31.823 -0.285 0.000 0.676 85 V HN 0.783 nan 8.190 nan 0.000 0.469 86 T N -2.035 112.515 114.554 -0.006 0.000 3.219 86 T HA 0.406 4.756 4.350 0.000 0.000 0.249 86 T C 0.255 175.013 174.700 0.096 0.000 1.099 86 T CA 0.025 62.194 62.100 0.115 0.000 0.988 86 T CB -0.600 68.424 68.868 0.261 0.000 0.999 86 T HN 0.445 nan 8.240 nan 0.000 0.550 87 L N 1.897 123.158 121.223 0.064 0.000 2.372 87 L HA 0.382 4.722 4.340 0.000 0.000 0.274 87 L C 1.311 178.189 176.870 0.014 0.000 0.988 87 L CA -0.786 54.079 54.840 0.042 0.000 0.833 87 L CB 2.014 44.098 42.059 0.042 0.000 1.236 87 L HN 0.144 nan 8.230 nan 0.000 0.410 88 S N 1.601 117.308 115.700 0.011 0.000 2.399 88 S HA -0.064 4.406 4.470 0.000 0.000 0.231 88 S C 0.584 175.183 174.600 -0.003 0.000 1.022 88 S CA 0.654 58.855 58.200 0.002 0.000 0.983 88 S CB -0.052 63.150 63.200 0.005 0.000 0.803 88 S HN 0.710 nan 8.310 nan 0.000 0.480 89 Q N 0.820 120.620 119.800 -0.001 0.000 2.416 89 Q HA 0.436 4.776 4.340 0.000 0.000 0.281 89 Q C -3.074 172.921 176.000 -0.008 0.000 1.067 89 Q CA -2.672 53.128 55.803 -0.006 0.000 0.809 89 Q CB 2.343 31.079 28.738 -0.004 0.000 1.418 89 Q HN 0.095 nan 8.270 nan 0.000 0.411 90 P HA -0.086 nan 4.420 nan 0.000 0.261 90 P C -0.967 176.322 177.300 -0.019 0.000 1.203 90 P CA 0.367 63.451 63.100 -0.025 0.000 0.767 90 P CB 0.375 32.055 31.700 -0.034 0.000 0.785 91 K N 4.658 125.046 120.400 -0.019 0.000 2.339 91 K HA 0.241 4.561 4.320 0.000 0.000 0.286 91 K C -0.239 176.355 176.600 -0.011 0.000 1.050 91 K CA -0.392 55.890 56.287 -0.009 0.000 0.956 91 K CB 0.135 32.632 32.500 -0.005 0.000 0.990 91 K HN 0.462 nan 8.250 nan 0.000 0.475 92 I N 5.436 126.007 120.570 0.002 0.000 2.354 92 I HA 0.158 4.328 4.170 0.000 0.000 0.286 92 I C -0.664 175.472 176.117 0.030 0.000 1.007 92 I CA -1.054 60.252 61.300 0.010 0.000 1.167 92 I CB 1.695 39.700 38.000 0.009 0.000 1.320 92 I HN 0.246 nan 8.210 nan 0.000 0.458 93 V N 7.094 127.035 119.914 0.045 0.000 2.370 93 V HA 0.283 4.404 4.120 0.000 0.000 0.283 93 V C 0.311 176.469 176.094 0.107 0.000 1.023 93 V CA -0.856 61.488 62.300 0.073 0.000 0.857 93 V CB 1.355 33.228 31.823 0.084 0.000 0.985 93 V HN 0.645 nan 8.190 nan 0.000 0.443 94 K N 3.193 123.660 120.400 0.112 0.000 2.202 94 K HA 0.217 4.537 4.320 0.000 0.000 0.264 94 K C -0.568 176.171 176.600 0.232 0.000 1.010 94 K CA -0.441 55.939 56.287 0.156 0.000 0.940 94 K CB 1.140 33.708 32.500 0.113 0.000 0.983 94 K HN 0.679 nan 8.250 nan 0.000 0.475 95 W N 3.167 124.525 121.300 0.097 0.000 2.287 95 W HA 0.115 4.774 4.660 -0.000 0.000 0.313 95 W C -0.718 175.871 176.519 0.117 0.000 1.267 95 W CA -0.253 57.160 57.345 0.112 0.000 1.201 95 W CB 0.582 30.117 29.460 0.125 0.000 1.196 95 W HN 0.451 nan 8.180 nan 0.000 0.536 96 D N 5.258 125.431 120.400 -0.378 0.000 2.505 96 D HA 0.175 4.815 4.640 0.000 0.000 0.250 96 D C 1.290 177.152 176.300 -0.730 0.000 1.164 96 D CA -0.611 53.112 54.000 -0.461 0.000 0.870 96 D CB 1.213 41.909 40.800 -0.173 0.000 1.160 96 D HN 0.622 nan 8.370 nan 0.000 0.549 97 R N 2.314 122.206 120.500 -1.014 0.000 2.249 97 R HA -0.084 4.256 4.340 0.000 0.000 0.230 97 R C -0.138 176.031 176.300 -0.218 0.000 1.121 97 R CA 1.024 56.721 56.100 -0.672 0.000 0.997 97 R CB -0.117 29.856 30.300 -0.546 0.000 0.867 97 R HN 0.308 nan 8.270 nan 0.000 0.465 98 D N 0.175 120.464 120.400 -0.185 0.000 2.340 98 D HA 0.143 4.783 4.640 0.000 0.000 0.220 98 D C 0.597 176.875 176.300 -0.038 0.000 1.039 98 D CA 0.592 54.545 54.000 -0.079 0.000 0.866 98 D CB 0.273 41.030 40.800 -0.072 0.000 0.913 98 D HN 0.322 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.582 119.600 -0.029 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.314 55.300 0.023 0.000 0.988 99 M CB 0.000 32.612 32.600 0.020 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411