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 2qkh_1_A DATA FIRST_RESID 29 DATA SEQUENCE GQTAGELYQR WERYRREcQE TLAAAEPPSG LAcNGSFDMY VcWDYAAPNA DATA SEQUENCE TARAScPWYL PWHHHVAAGF VLRQcGSDGQ WGLWRDHTQc ENPE 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 29 G HA2 0.000 nan 3.960 nan 0.000 0.244 29 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 29 G C 0.000 174.942 174.900 0.070 0.000 0.946 29 G CA 0.000 45.132 45.100 0.053 0.000 0.502 30 Q N 1.268 121.111 119.800 0.072 0.000 2.526 30 Q HA 0.179 4.520 4.340 0.001 0.000 0.353 30 Q C 0.668 176.720 176.000 0.087 0.000 0.977 30 Q CA -0.061 55.797 55.803 0.092 0.000 1.027 30 Q CB 0.596 29.398 28.738 0.107 0.000 1.272 30 Q HN 0.779 nan 8.270 nan 0.000 0.420 31 T N -4.586 110.015 114.554 0.078 0.000 2.952 31 T HA 0.615 4.965 4.350 0.001 0.000 0.286 31 T C 1.165 175.913 174.700 0.081 0.000 1.024 31 T CA -0.262 61.882 62.100 0.073 0.000 1.029 31 T CB 1.843 70.749 68.868 0.062 0.000 1.094 31 T HN 0.085 nan 8.240 nan 0.000 0.515 32 A N 0.881 123.746 122.820 0.074 0.000 2.015 32 A HA 0.246 4.566 4.320 0.001 0.000 0.219 32 A C 2.307 179.948 177.584 0.095 0.000 1.163 32 A CA 1.475 53.558 52.037 0.077 0.000 0.646 32 A CB -1.493 17.540 19.000 0.055 0.000 0.806 32 A HN 1.072 nan 8.150 nan 0.000 0.448 33 G N -0.210 108.640 108.800 0.083 0.000 2.404 33 G HA2 -0.200 3.761 3.960 0.001 0.000 0.215 33 G HA3 -0.200 3.761 3.960 0.001 0.000 0.215 33 G C 1.405 176.389 174.900 0.139 0.000 1.174 33 G CA 0.966 46.128 45.100 0.104 0.000 0.780 33 G HN 0.641 nan 8.290 nan 0.000 0.537 34 E N -0.280 119.985 120.200 0.109 0.000 2.150 34 E HA -0.053 4.298 4.350 0.001 0.000 0.193 34 E C 2.339 179.009 176.600 0.118 0.000 0.985 34 E CA 0.439 56.903 56.400 0.108 0.000 0.814 34 E CB -0.128 29.625 29.700 0.088 0.000 0.752 34 E HN 0.334 nan 8.360 nan 0.000 0.466 35 L N 0.419 121.712 121.223 0.116 0.000 2.012 35 L HA -0.227 4.113 4.340 0.001 0.000 0.210 35 L C 2.198 179.131 176.870 0.104 0.000 1.073 35 L CA 1.821 56.726 54.840 0.108 0.000 0.748 35 L CB -0.788 41.326 42.059 0.092 0.000 0.891 35 L HN 0.120 nan 8.230 nan 0.000 0.431 36 Y N 0.338 120.658 120.300 0.034 0.000 2.128 36 Y HA -0.306 4.244 4.550 0.001 0.000 0.284 36 Y C 2.636 178.606 175.900 0.118 0.000 1.154 36 Y CA 2.297 60.425 58.100 0.046 0.000 1.149 36 Y CB -0.326 38.141 38.460 0.011 0.000 0.976 36 Y HN 0.417 nan 8.280 nan 0.000 0.505 37 Q N -0.356 119.497 119.800 0.088 0.000 2.096 37 Q HA -0.220 4.121 4.340 0.001 0.000 0.204 37 Q C 2.342 178.334 176.000 -0.013 0.000 0.982 37 Q CA 1.871 57.693 55.803 0.032 0.000 0.850 37 Q CB -0.241 28.556 28.738 0.098 0.000 0.901 37 Q HN 0.475 nan 8.270 nan 0.000 0.422 38 R N -0.507 120.021 120.500 0.048 0.000 2.081 38 R HA -0.181 4.160 4.340 0.001 0.000 0.235 38 R C 1.921 178.119 176.300 -0.168 0.000 1.131 38 R CA 1.477 57.631 56.100 0.090 0.000 0.960 38 R CB -0.389 30.041 30.300 0.215 0.000 0.856 38 R HN 0.387 nan 8.270 nan 0.000 0.436 39 W N 2.466 123.483 121.300 -0.472 0.000 2.335 39 W HA -0.183 4.477 4.660 0.000 0.000 0.311 39 W C 1.881 178.065 176.519 -0.559 0.000 1.213 39 W CA 1.315 58.183 57.345 -0.795 0.000 1.274 39 W CB -0.008 28.912 29.460 -0.900 0.000 1.148 39 W HN -0.020 nan 8.180 nan 0.000 0.498 40 E N 0.086 120.003 120.200 -0.473 0.000 2.085 40 E HA -0.278 4.072 4.350 0.001 0.000 0.194 40 E C 2.123 178.448 176.600 -0.458 0.000 0.994 40 E CA 1.771 57.857 56.400 -0.524 0.000 0.801 40 E CB -0.614 28.912 29.700 -0.289 0.000 0.743 40 E HN 0.417 nan 8.360 nan 0.000 0.453 41 R N -0.237 120.104 120.500 -0.265 0.000 2.075 41 R HA -0.164 4.176 4.340 0.001 0.000 0.232 41 R C 2.378 178.559 176.300 -0.199 0.000 1.126 41 R CA 1.140 57.169 56.100 -0.118 0.000 0.963 41 R CB -0.421 29.959 30.300 0.133 0.000 0.858 41 R HN 0.163 nan 8.270 nan 0.000 0.435 42 Y N 1.239 121.211 120.300 -0.546 0.000 2.128 42 Y HA -0.321 4.230 4.550 0.000 0.000 0.284 42 Y C 2.582 177.974 175.900 -0.847 0.000 1.154 42 Y CA 2.353 60.004 58.100 -0.748 0.000 1.149 42 Y CB -0.174 37.636 38.460 -1.085 0.000 0.976 42 Y HN 0.049 nan 8.280 nan 0.000 0.505 43 R N 0.402 120.287 120.500 -1.025 0.000 2.083 43 R HA -0.235 4.106 4.340 0.001 0.000 0.237 43 R C 2.596 178.369 176.300 -0.878 0.000 1.137 43 R CA 1.960 57.197 56.100 -1.438 0.000 0.951 43 R CB -0.462 28.913 30.300 -1.541 0.000 0.851 43 R HN 0.362 nan 8.270 nan 0.000 0.434 44 R N 0.546 120.695 120.500 -0.585 0.000 2.083 44 R HA -0.158 4.183 4.340 0.001 0.000 0.237 44 R C 1.920 178.029 176.300 -0.318 0.000 1.137 44 R CA 2.151 58.033 56.100 -0.363 0.000 0.951 44 R CB -0.148 30.006 30.300 -0.244 0.000 0.851 44 R HN 0.413 nan 8.270 nan 0.000 0.434 45 E N -0.154 119.853 120.200 -0.321 0.000 2.110 45 E HA -0.230 4.120 4.350 0.001 0.000 0.193 45 E C 2.185 178.597 176.600 -0.314 0.000 0.988 45 E CA 1.170 57.420 56.400 -0.251 0.000 0.804 45 E CB -0.250 29.354 29.700 -0.160 0.000 0.745 45 E HN 0.435 nan 8.360 nan 0.000 0.458 46 c N 1.277 119.577 118.600 -0.500 0.000 2.436 46 c HA -0.179 4.392 4.570 0.001 0.000 0.277 46 c C 2.619 176.559 174.090 -0.250 0.000 1.241 46 c CA 1.254 57.325 56.329 -0.431 0.000 1.721 46 c CB -0.729 41.422 42.510 -0.599 0.000 2.043 46 c HN 0.422 nan 8.230 nan 0.000 0.472 47 Q N 0.122 119.758 119.800 -0.274 0.000 2.135 47 Q HA -0.224 4.116 4.340 0.001 0.000 0.204 47 Q C 2.089 178.031 176.000 -0.096 0.000 0.981 47 Q CA 2.124 57.838 55.803 -0.148 0.000 0.856 47 Q CB -0.212 28.434 28.738 -0.154 0.000 0.902 47 Q HN 0.744 nan 8.270 nan 0.000 0.425 48 E N -0.177 119.952 120.200 -0.119 0.000 2.077 48 E HA -0.145 4.205 4.350 0.001 0.000 0.193 48 E C 2.062 178.633 176.600 -0.050 0.000 0.989 48 E CA 1.525 57.878 56.400 -0.077 0.000 0.800 48 E CB 0.005 29.652 29.700 -0.088 0.000 0.746 48 E HN 0.276 nan 8.360 nan 0.000 0.452 49 T N 1.493 116.008 114.554 -0.065 0.000 2.708 49 T HA -0.134 4.217 4.350 0.001 0.000 0.266 49 T C 1.933 176.649 174.700 0.026 0.000 1.037 49 T CA 0.880 62.964 62.100 -0.027 0.000 1.146 49 T CB -0.205 68.634 68.868 -0.049 0.000 0.865 49 T HN 0.076 nan 8.240 nan 0.000 0.435 50 L N 0.624 121.865 121.223 0.029 0.000 2.083 50 L HA -0.063 4.277 4.340 0.001 0.000 0.209 50 L C 2.949 179.888 176.870 0.114 0.000 1.083 50 L CA 1.168 56.069 54.840 0.103 0.000 0.752 50 L CB -0.558 41.544 42.059 0.071 0.000 0.899 50 L HN 0.242 nan 8.230 nan 0.000 0.433 51 A N -0.348 122.504 122.820 0.053 0.000 2.014 51 A HA 0.005 4.326 4.320 0.001 0.000 0.218 51 A C 2.436 180.042 177.584 0.037 0.000 1.163 51 A CA 1.305 53.368 52.037 0.044 0.000 0.652 51 A CB -0.441 18.567 19.000 0.014 0.000 0.808 51 A HN 0.376 nan 8.150 nan 0.000 0.449 52 A N -0.178 122.661 122.820 0.030 0.000 2.016 52 A HA 0.500 4.820 4.320 0.001 0.000 0.217 52 A C 1.489 179.091 177.584 0.030 0.000 1.162 52 A CA 0.770 52.819 52.037 0.020 0.000 0.662 52 A CB -0.752 18.253 19.000 0.009 0.000 0.812 52 A HN 0.992 nan 8.150 nan 0.000 0.450 53 A N 1.112 123.969 122.820 0.063 0.000 2.484 53 A HA 0.348 4.668 4.320 0.001 0.000 0.268 53 A C -0.058 177.524 177.584 -0.003 0.000 1.114 53 A CA -0.239 51.834 52.037 0.059 0.000 0.780 53 A CB -0.278 18.828 19.000 0.176 0.000 1.061 53 A HN 0.554 nan 8.150 nan 0.000 0.505 54 E N 3.281 123.457 120.200 -0.041 0.000 2.324 54 E HA 0.223 4.573 4.350 0.001 0.000 0.271 54 E C -2.046 174.441 176.600 -0.188 0.000 1.028 54 E CA -1.262 55.090 56.400 -0.080 0.000 0.890 54 E CB 0.269 29.933 29.700 -0.061 0.000 1.004 54 E HN 0.509 nan 8.360 nan 0.000 0.431 55 P HA 0.127 nan 4.420 nan 0.000 0.272 55 P C -2.484 174.586 177.300 -0.383 0.000 1.230 55 P CA -1.149 61.615 63.100 -0.560 0.000 0.788 55 P CB -0.189 31.272 31.700 -0.399 0.000 0.949 56 P HA 0.051 nan 4.420 nan 0.000 0.268 56 P C 0.469 177.688 177.300 -0.136 0.000 1.208 56 P CA 0.253 63.229 63.100 -0.206 0.000 0.777 56 P CB 0.236 31.848 31.700 -0.148 0.000 0.875 57 S N -0.046 115.602 115.700 -0.087 0.000 2.414 57 S HA 0.068 4.538 4.470 0.001 0.000 0.227 57 S C 1.195 175.765 174.600 -0.050 0.000 1.022 57 S CA 0.990 59.153 58.200 -0.062 0.000 0.958 57 S CB -0.377 62.796 63.200 -0.045 0.000 0.797 57 S HN 0.706 nan 8.310 nan 0.000 0.493 58 G N 0.926 109.698 108.800 -0.047 0.000 2.568 58 G HA2 0.563 4.523 3.960 0.001 0.000 0.293 58 G HA3 0.563 4.523 3.960 0.001 0.000 0.293 58 G C -0.697 174.181 174.900 -0.038 0.000 1.347 58 G CA -0.802 44.276 45.100 -0.037 0.000 1.039 58 G HN 0.227 nan 8.290 nan 0.000 0.523 59 L N 0.515 121.717 121.223 -0.036 0.000 2.540 59 L HA 0.460 4.801 4.340 0.001 0.000 0.276 59 L C 0.509 177.349 176.870 -0.049 0.000 1.212 59 L CA 0.521 55.336 54.840 -0.042 0.000 0.893 59 L CB 0.151 42.182 42.059 -0.046 0.000 1.138 59 L HN 0.832 nan 8.230 nan 0.000 0.491 60 A N 3.920 126.711 122.820 -0.048 0.000 2.604 60 A HA 0.564 4.884 4.320 0.001 0.000 0.295 60 A C -0.922 176.588 177.584 -0.123 0.000 1.067 60 A CA -0.684 51.319 52.037 -0.056 0.000 0.683 60 A CB 0.650 19.681 19.000 0.052 0.000 1.281 60 A HN 0.695 nan 8.150 nan 0.000 0.407 61 c N 1.775 120.167 118.600 -0.347 0.000 2.593 61 c HA 0.382 4.952 4.570 0.001 0.000 0.409 61 c C 0.571 174.507 174.090 -0.256 0.000 1.304 61 c CA -0.559 55.377 56.329 -0.656 0.000 2.007 61 c CB -0.420 40.988 42.510 -1.837 0.000 2.614 61 c HN 0.783 nan 8.230 nan 0.000 0.585 62 N N 1.495 120.177 118.700 -0.031 0.000 2.513 62 N HA 0.307 5.048 4.740 0.001 0.000 0.268 62 N C 0.487 175.961 175.510 -0.059 0.000 1.180 62 N CA 0.386 53.432 53.050 -0.006 0.000 0.948 62 N CB 0.615 39.157 38.487 0.092 0.000 1.083 62 N HN 0.910 nan 8.380 nan 0.000 0.455 63 G N 0.054 108.326 108.800 -0.880 0.000 2.544 63 G HA2 0.413 4.373 3.960 0.001 0.000 0.242 63 G HA3 0.413 4.373 3.960 0.001 0.000 0.242 63 G C -0.111 174.718 174.900 -0.118 0.000 1.247 63 G CA -0.093 44.770 45.100 -0.396 0.000 0.840 63 G HN 0.670 nan 8.290 nan 0.000 0.578 64 S N -0.061 115.689 115.700 0.083 0.000 2.615 64 S HA 0.570 5.040 4.470 0.001 0.000 0.268 64 S C -1.546 173.195 174.600 0.235 0.000 1.146 64 S CA -0.904 57.366 58.200 0.117 0.000 0.818 64 S CB 1.315 64.560 63.200 0.075 0.000 1.111 64 S HN 1.049 nan 8.310 nan 0.000 0.465 65 F N 2.881 122.858 119.950 0.045 0.000 2.404 65 F HA 0.561 5.088 4.527 0.001 0.000 0.354 65 F C 0.521 176.382 175.800 0.102 0.000 1.122 65 F CA -1.193 56.837 58.000 0.051 0.000 1.080 65 F CB 1.520 40.508 39.000 -0.019 0.000 1.131 65 F HN 0.781 nan 8.300 nan 0.000 0.471 66 D N 5.190 125.395 120.400 -0.325 0.000 2.358 66 D HA 0.071 4.711 4.640 0.001 0.000 0.224 66 D C 0.993 177.036 176.300 -0.428 0.000 1.123 66 D CA 0.340 54.191 54.000 -0.247 0.000 0.833 66 D CB 0.184 40.988 40.800 0.007 0.000 0.946 66 D HN 0.607 nan 8.370 nan 0.000 0.505 67 M N -1.797 117.127 119.600 -1.126 0.000 2.970 67 M HA -0.273 4.208 4.480 0.001 0.000 0.200 67 M C 0.357 176.546 176.300 -0.184 0.000 0.608 67 M CA 1.121 56.025 55.300 -0.660 0.000 0.764 67 M CB -1.803 30.733 32.600 -0.107 0.000 2.736 67 M HN 0.376 nan 8.290 nan 0.000 0.287 68 Y N 0.265 120.389 120.300 -0.294 0.000 2.506 68 Y HA 0.635 5.185 4.550 0.001 0.000 0.287 68 Y C 0.657 176.595 175.900 0.063 0.000 1.147 68 Y CA 1.148 59.252 58.100 0.007 0.000 1.241 68 Y CB 0.814 39.251 38.460 -0.038 0.000 1.279 68 Y HN 0.020 nan 8.280 nan 0.000 0.527 69 V N -0.441 119.432 119.914 -0.067 0.000 3.147 69 V HA 0.396 4.516 4.120 0.001 0.000 0.306 69 V C -1.337 174.764 176.094 0.011 0.000 1.209 69 V CA -1.325 60.897 62.300 -0.130 0.000 1.023 69 V CB 1.770 33.343 31.823 -0.417 0.000 1.059 69 V HN 0.172 nan 8.190 nan 0.000 0.435 70 c N 5.351 124.012 118.600 0.102 0.000 2.415 70 c HA 0.614 5.184 4.570 0.001 0.000 0.369 70 c C -0.712 173.204 174.090 -0.290 0.000 1.279 70 c CA -0.564 55.777 56.329 0.020 0.000 1.886 70 c CB -0.764 41.711 42.510 -0.058 0.000 2.468 70 c HN 0.786 nan 8.230 nan 0.000 0.553 71 W N 5.535 126.870 121.300 0.059 0.000 2.376 71 W HA 0.354 5.015 4.660 0.001 0.000 0.312 71 W C 0.264 176.822 176.519 0.065 0.000 1.060 71 W CA -0.374 56.989 57.345 0.029 0.000 1.221 71 W CB 0.581 29.951 29.460 -0.150 0.000 1.281 71 W HN 0.652 nan 8.180 nan 0.000 0.456 72 D N 1.362 121.953 120.400 0.318 0.000 2.361 72 D HA 0.025 4.666 4.640 0.001 0.000 0.239 72 D C -0.477 176.003 176.300 0.301 0.000 1.200 72 D CA -0.113 54.045 54.000 0.264 0.000 0.915 72 D CB 0.600 41.551 40.800 0.252 0.000 1.170 72 D HN 0.217 nan 8.370 nan 0.000 0.444 73 Y N -0.092 120.348 120.300 0.234 0.000 2.702 73 Y HA 0.290 4.840 4.550 0.001 0.000 0.336 73 Y C 0.812 176.791 175.900 0.132 0.000 1.235 73 Y CA 0.195 58.398 58.100 0.173 0.000 1.492 73 Y CB 0.458 38.971 38.460 0.089 0.000 1.308 73 Y HN 0.285 nan 8.280 nan 0.000 0.589 74 A N 2.273 125.173 122.820 0.133 0.000 2.374 74 A HA 0.827 5.147 4.320 0.001 0.000 0.317 74 A C -0.662 176.873 177.584 -0.082 0.000 1.094 74 A CA -0.600 51.446 52.037 0.016 0.000 0.765 74 A CB 0.713 19.652 19.000 -0.100 0.000 1.268 74 A HN 0.883 nan 8.150 nan 0.000 0.438 75 A N 2.630 125.428 122.820 -0.037 0.000 2.462 75 A HA 0.586 4.906 4.320 0.001 0.000 0.243 75 A C -2.401 175.120 177.584 -0.106 0.000 1.076 75 A CA -0.966 51.040 52.037 -0.052 0.000 0.773 75 A CB -0.667 18.324 19.000 -0.015 0.000 1.010 75 A HN 0.545 nan 8.150 nan 0.000 0.493 76 P HA 0.104 nan 4.420 nan 0.000 0.269 76 P C 0.159 177.416 177.300 -0.073 0.000 1.209 76 P CA 0.279 63.310 63.100 -0.115 0.000 0.776 76 P CB 0.243 31.891 31.700 -0.087 0.000 0.876 77 N N -0.512 118.147 118.700 -0.069 0.000 2.758 77 N HA -0.166 4.574 4.740 0.001 0.000 0.248 77 N C -1.293 174.214 175.510 -0.004 0.000 1.076 77 N CA 1.180 54.214 53.050 -0.027 0.000 0.696 77 N CB -1.442 37.035 38.487 -0.016 0.000 0.979 77 N HN 0.603 nan 8.380 nan 0.000 0.550 78 A N -1.180 121.637 122.820 -0.007 0.000 2.594 78 A HA 0.677 4.998 4.320 0.001 0.000 0.295 78 A C -0.239 177.380 177.584 0.057 0.000 1.071 78 A CA -0.328 51.725 52.037 0.027 0.000 0.685 78 A CB 1.020 20.029 19.000 0.015 0.000 1.285 78 A HN 0.145 nan 8.150 nan 0.000 0.405 79 T N 2.160 116.777 114.554 0.104 0.000 2.779 79 T HA 0.518 4.869 4.350 0.001 0.000 0.296 79 T C 0.563 175.355 174.700 0.152 0.000 0.938 79 T CA 0.676 62.874 62.100 0.164 0.000 1.119 79 T CB 0.666 69.665 68.868 0.217 0.000 0.891 79 T HN 1.200 nan 8.240 nan 0.000 0.526 80 A N 4.826 127.766 122.820 0.201 0.000 2.316 80 A HA 0.674 4.994 4.320 0.001 0.000 0.284 80 A C 0.302 178.113 177.584 0.379 0.000 1.115 80 A CA -0.682 51.538 52.037 0.305 0.000 0.812 80 A CB 0.550 19.852 19.000 0.504 0.000 1.064 80 A HN 0.840 nan 8.150 nan 0.000 0.489 81 R N 0.282 120.976 120.500 0.324 0.000 2.621 81 R HA 0.643 4.983 4.340 0.001 0.000 0.292 81 R C -0.886 175.595 176.300 0.301 0.000 0.969 81 R CA -0.414 55.839 56.100 0.256 0.000 0.887 81 R CB 2.374 32.526 30.300 -0.247 0.000 1.180 81 R HN 0.831 nan 8.270 nan 0.000 0.450 82 A N 1.697 124.662 122.820 0.241 0.000 2.355 82 A HA 0.523 4.843 4.320 0.001 0.000 0.317 82 A C -0.397 177.307 177.584 0.201 0.000 1.094 82 A CA -0.670 51.383 52.037 0.027 0.000 0.764 82 A CB 1.599 20.198 19.000 -0.668 0.000 1.230 82 A HN 0.628 nan 8.150 nan 0.000 0.448 83 S N 0.593 116.410 115.700 0.195 0.000 2.558 83 S HA 0.117 4.587 4.470 0.001 0.000 0.288 83 S C 0.512 175.087 174.600 -0.042 0.000 1.318 83 S CA -0.194 58.020 58.200 0.023 0.000 1.056 83 S CB -0.120 63.106 63.200 0.043 0.000 0.853 83 S HN 0.782 nan 8.310 nan 0.000 0.505 84 c N 5.843 124.398 118.600 -0.076 0.000 2.465 84 c HA 0.084 4.654 4.570 0.001 0.000 0.402 84 c C -1.529 172.465 174.090 -0.160 0.000 1.448 84 c CA -1.050 55.240 56.329 -0.065 0.000 1.589 84 c CB -1.129 41.392 42.510 0.018 0.000 2.535 84 c HN 0.572 nan 8.230 nan 0.000 0.600 85 P HA -0.005 nan 4.420 nan 0.000 0.271 85 P C 0.839 177.552 177.300 -0.979 0.000 1.220 85 P CA 0.058 62.629 63.100 -0.880 0.000 0.768 85 P CB 0.342 31.099 31.700 -1.572 0.000 0.848 86 W N 4.212 125.068 121.300 -0.739 0.000 2.611 86 W HA -0.162 4.498 4.660 0.000 0.000 0.251 86 W C 1.040 177.155 176.519 -0.675 0.000 1.265 86 W CA 0.206 56.904 57.345 -1.079 0.000 1.295 86 W CB -1.655 27.393 29.460 -0.686 0.000 1.129 86 W HN 0.372 nan 8.180 nan 0.000 0.630 87 Y N 0.802 120.658 120.300 -0.741 0.000 2.571 87 Y HA 0.299 4.849 4.550 0.001 0.000 0.294 87 Y C 1.179 176.869 175.900 -0.350 0.000 1.141 87 Y CA -0.591 57.223 58.100 -0.477 0.000 1.308 87 Y CB -1.447 36.636 38.460 -0.629 0.000 1.002 87 Y HN -0.251 nan 8.280 nan 0.000 0.551 88 L N 2.682 123.398 121.223 -0.845 0.000 2.514 88 L HA 0.019 4.360 4.340 0.001 0.000 0.280 88 L C -1.178 175.332 176.870 -0.600 0.000 1.223 88 L CA -1.250 53.081 54.840 -0.849 0.000 0.864 88 L CB 0.399 41.812 42.059 -1.078 0.000 1.118 88 L HN 0.015 nan 8.230 nan 0.000 0.494 89 P HA -0.158 nan 4.420 nan 0.000 0.216 89 P C 0.459 177.772 177.300 0.021 0.000 1.150 89 P CA 1.337 64.318 63.100 -0.198 0.000 0.837 89 P CB 0.037 31.714 31.700 -0.037 0.000 0.786 90 W N -2.493 118.880 121.300 0.121 0.000 3.305 90 W HA 0.329 4.989 4.660 0.001 0.000 0.392 90 W C 1.485 177.958 176.519 -0.077 0.000 1.121 90 W CA -0.610 56.746 57.345 0.017 0.000 1.909 90 W CB -2.004 27.486 29.460 0.049 0.000 1.065 90 W HN 0.085 nan 8.180 nan 0.000 0.714 91 H N 1.698 120.666 119.070 -0.170 0.000 2.357 91 H HA -0.322 4.234 4.556 0.001 0.000 0.296 91 H C 1.744 177.057 175.328 -0.025 0.000 1.108 91 H CA 2.714 58.697 56.048 -0.109 0.000 1.273 91 H CB -0.278 29.436 29.762 -0.080 0.000 1.367 91 H HN 0.589 nan 8.280 nan 0.000 0.498 92 H N -1.701 117.281 119.070 -0.147 0.000 2.426 92 H HA -0.122 4.434 4.556 0.001 0.000 0.298 92 H C 1.788 176.958 175.328 -0.264 0.000 1.107 92 H CA 1.642 57.530 56.048 -0.268 0.000 1.298 92 H CB -0.517 29.093 29.762 -0.254 0.000 1.377 92 H HN 0.447 nan 8.280 nan 0.000 0.519 93 H N 0.377 119.233 119.070 -0.356 0.000 2.502 93 H HA 0.081 4.637 4.556 0.001 0.000 0.283 93 H C 1.553 176.822 175.328 -0.098 0.000 1.015 93 H CA 1.382 57.319 56.048 -0.185 0.000 1.298 93 H CB 0.548 30.201 29.762 -0.182 0.000 1.411 93 H HN 0.565 nan 8.280 nan 0.000 0.556 94 V N -2.796 117.115 119.914 -0.007 0.000 3.253 94 V HA 0.534 4.654 4.120 0.001 0.000 0.320 94 V C 1.928 177.935 176.094 -0.145 0.000 1.442 94 V CA 0.397 62.696 62.300 -0.002 0.000 1.097 94 V CB 0.184 32.095 31.823 0.147 0.000 1.008 94 V HN 0.173 nan 8.190 nan 0.000 0.463 95 A N 1.245 123.878 122.820 -0.311 0.000 1.972 95 A HA 0.151 4.471 4.320 0.001 0.000 0.219 95 A C 2.232 179.672 177.584 -0.240 0.000 1.169 95 A CA 2.053 53.827 52.037 -0.438 0.000 0.635 95 A CB -0.467 18.214 19.000 -0.532 0.000 0.810 95 A HN 1.169 nan 8.150 nan 0.000 0.446 96 A N -0.544 122.153 122.820 -0.205 0.000 2.208 96 A HA 0.449 4.769 4.320 0.001 0.000 0.209 96 A C 1.356 178.698 177.584 -0.403 0.000 1.161 96 A CA 0.749 52.648 52.037 -0.229 0.000 0.782 96 A CB -0.764 18.177 19.000 -0.099 0.000 0.816 96 A HN 0.664 nan 8.150 nan 0.000 0.477 97 G N -1.443 107.157 108.800 -0.334 0.000 2.528 97 G HA2 0.516 4.476 3.960 0.001 0.000 0.289 97 G HA3 0.516 4.476 3.960 0.001 0.000 0.289 97 G C -0.748 173.846 174.900 -0.510 0.000 1.192 97 G CA -0.457 44.481 45.100 -0.271 0.000 0.921 97 G HN 0.091 nan 8.290 nan 0.000 0.512 98 F N -1.236 118.785 119.950 0.118 0.000 2.576 98 F HA 0.439 4.967 4.527 0.001 0.000 0.313 98 F C 0.133 176.039 175.800 0.178 0.000 1.078 98 F CA -0.844 57.235 58.000 0.130 0.000 0.921 98 F CB 2.372 41.459 39.000 0.144 0.000 1.232 98 F HN 0.249 nan 8.300 nan 0.000 0.459 99 V N 3.920 124.055 119.914 0.369 0.000 2.546 99 V HA 0.400 4.521 4.120 0.001 0.000 0.284 99 V C -0.036 176.386 176.094 0.547 0.000 1.050 99 V CA -0.600 61.945 62.300 0.409 0.000 0.981 99 V CB 1.196 33.203 31.823 0.307 0.000 0.990 99 V HN 0.502 nan 8.190 nan 0.000 0.474 100 L N 5.007 126.572 121.223 0.570 0.000 2.342 100 L HA 0.801 5.141 4.340 0.001 0.000 0.271 100 L C -0.183 176.825 176.870 0.229 0.000 1.008 100 L CA -0.680 54.469 54.840 0.515 0.000 0.818 100 L CB 1.990 44.378 42.059 0.547 0.000 1.296 100 L HN 0.634 nan 8.230 nan 0.000 0.427 101 R N 1.404 121.814 120.500 -0.149 0.000 2.629 101 R HA 0.335 4.675 4.340 0.001 0.000 0.266 101 R C -1.633 174.371 176.300 -0.495 0.000 1.051 101 R CA -0.732 54.865 56.100 -0.839 0.000 0.895 101 R CB 2.281 31.876 30.300 -1.175 0.000 1.246 101 R HN 0.551 nan 8.270 nan 0.000 0.459 102 Q N 2.015 121.420 119.800 -0.657 0.000 2.257 102 Q HA 0.342 4.682 4.340 0.001 0.000 0.255 102 Q C -1.357 174.617 176.000 -0.043 0.000 0.920 102 Q CA -0.252 55.479 55.803 -0.119 0.000 0.927 102 Q CB 1.585 30.374 28.738 0.085 0.000 1.229 102 Q HN 0.574 nan 8.270 nan 0.000 0.433 103 c N 4.474 123.003 118.600 -0.118 0.000 2.255 103 c HA 0.870 5.441 4.570 0.001 0.000 0.326 103 c C 0.801 174.770 174.090 -0.201 0.000 1.258 103 c CA -0.246 55.864 56.329 -0.364 0.000 1.676 103 c CB -0.877 41.288 42.510 -0.574 0.000 2.314 103 c HN 0.940 nan 8.230 nan 0.000 0.509 104 G N 3.929 112.621 108.800 -0.180 0.000 2.667 104 G HA2 0.308 4.268 3.960 0.001 0.000 0.250 104 G HA3 0.308 4.268 3.960 0.001 0.000 0.250 104 G C 1.025 175.866 174.900 -0.098 0.000 1.212 104 G CA 0.367 45.411 45.100 -0.094 0.000 0.874 104 G HN 1.287 nan 8.290 nan 0.000 0.561 105 S N -0.756 114.911 115.700 -0.056 0.000 2.474 105 S HA -0.129 4.342 4.470 0.001 0.000 0.235 105 S C 1.315 175.881 174.600 -0.056 0.000 0.997 105 S CA 1.452 59.623 58.200 -0.049 0.000 0.949 105 S CB -0.060 63.125 63.200 -0.026 0.000 0.766 105 S HN 0.658 nan 8.310 nan 0.000 0.517 106 D N 0.240 120.603 120.400 -0.062 0.000 2.340 106 D HA 0.256 4.896 4.640 0.001 0.000 0.217 106 D C 1.301 177.550 176.300 -0.085 0.000 1.081 106 D CA 0.387 54.352 54.000 -0.059 0.000 0.842 106 D CB -0.706 40.069 40.800 -0.041 0.000 0.934 106 D HN 0.523 nan 8.370 nan 0.000 0.511 107 G N 0.185 108.907 108.800 -0.131 0.000 2.153 107 G HA2 -0.265 3.695 3.960 0.001 0.000 0.252 107 G HA3 -0.265 3.695 3.960 0.001 0.000 0.252 107 G C -0.147 174.613 174.900 -0.234 0.000 0.994 107 G CA -0.074 44.914 45.100 -0.187 0.000 0.698 107 G HN 0.367 nan 8.290 nan 0.000 0.521 108 Q N -0.996 118.685 119.800 -0.199 0.000 2.282 108 Q HA 0.468 4.808 4.340 0.001 0.000 0.260 108 Q C 0.102 175.989 176.000 -0.188 0.000 0.964 108 Q CA -0.786 54.920 55.803 -0.162 0.000 0.880 108 Q CB 1.045 29.749 28.738 -0.057 0.000 1.286 108 Q HN 0.422 nan 8.270 nan 0.000 0.445 109 W N 0.940 122.156 121.300 -0.141 0.000 2.181 109 W HA 0.303 4.963 4.660 0.001 0.000 0.335 109 W C 1.326 177.719 176.519 -0.211 0.000 1.310 109 W CA -0.031 57.178 57.345 -0.227 0.000 1.226 109 W CB 0.527 29.807 29.460 -0.300 0.000 1.155 109 W HN 0.693 nan 8.180 nan 0.000 0.565 110 G N 1.502 110.312 108.800 0.017 0.000 2.611 110 G HA2 0.189 4.150 3.960 0.001 0.000 0.273 110 G HA3 0.189 4.150 3.960 0.001 0.000 0.273 110 G C 0.357 175.184 174.900 -0.122 0.000 1.305 110 G CA -0.639 44.422 45.100 -0.064 0.000 1.010 110 G HN 0.646 nan 8.290 nan 0.000 0.509 111 L N -0.740 120.458 121.223 -0.042 0.000 2.416 111 L HA 0.191 4.532 4.340 0.001 0.000 0.216 111 L C 1.075 177.950 176.870 0.008 0.000 1.098 111 L CA -0.073 54.765 54.840 -0.002 0.000 0.840 111 L CB -0.226 41.879 42.059 0.076 0.000 0.981 111 L HN 0.605 nan 8.230 nan 0.000 0.462 112 W N 0.794 122.091 121.300 -0.006 0.000 2.415 112 W HA 0.618 5.278 4.660 0.001 0.000 0.355 112 W C -0.471 176.040 176.519 -0.013 0.000 1.161 112 W CA -0.864 56.480 57.345 -0.002 0.000 1.315 112 W CB 1.137 30.605 29.460 0.013 0.000 1.261 112 W HN -0.172 nan 8.180 nan 0.000 0.636 113 R N 1.953 122.618 120.500 0.275 0.000 2.548 113 R HA 0.150 4.490 4.340 0.001 0.000 0.280 113 R C -1.920 174.642 176.300 0.436 0.000 1.061 113 R CA -0.469 55.737 56.100 0.178 0.000 0.915 113 R CB 1.943 32.287 30.300 0.073 0.000 1.210 113 R HN 0.555 nan 8.270 nan 0.000 0.442 114 D N 2.881 123.589 120.400 0.514 0.000 2.440 114 D HA 0.131 4.772 4.640 0.001 0.000 0.239 114 D C -0.248 176.246 176.300 0.325 0.000 1.084 114 D CA -0.311 53.916 54.000 0.379 0.000 0.843 114 D CB 0.909 41.952 40.800 0.404 0.000 1.097 114 D HN 0.812 nan 8.370 nan 0.000 0.531 115 H N 0.112 119.291 119.070 0.181 0.000 2.528 115 H HA 0.172 4.729 4.556 0.001 0.000 0.282 115 H C 1.380 176.800 175.328 0.154 0.000 1.097 115 H CA 0.228 56.386 56.048 0.182 0.000 1.121 115 H CB 0.229 30.009 29.762 0.030 0.000 1.590 115 H HN 0.206 nan 8.280 nan 0.000 0.553 116 T N -1.795 112.651 114.554 -0.180 0.000 2.803 116 T HA -0.262 4.088 4.350 0.001 0.000 0.269 116 T C 1.703 176.412 174.700 0.016 0.000 1.052 116 T CA 1.559 63.571 62.100 -0.147 0.000 1.136 116 T CB -0.243 68.560 68.868 -0.108 0.000 0.864 116 T HN 0.530 nan 8.240 nan 0.000 0.467 117 Q N -0.251 119.604 119.800 0.093 0.000 2.364 117 Q HA 0.051 4.392 4.340 0.001 0.000 0.207 117 Q C 1.722 177.805 176.000 0.137 0.000 0.970 117 Q CA 0.998 56.865 55.803 0.108 0.000 0.888 117 Q CB -0.273 28.549 28.738 0.140 0.000 0.951 117 Q HN 0.649 nan 8.270 nan 0.000 0.469 118 c N 0.703 119.435 118.600 0.221 0.000 2.855 118 c HA 0.196 4.766 4.570 0.001 0.000 0.279 118 c C 0.543 174.903 174.090 0.450 0.000 1.270 118 c CA -0.598 55.926 56.329 0.326 0.000 1.702 118 c CB -0.827 41.917 42.510 0.391 0.000 1.949 118 c HN 0.365 nan 8.230 nan 0.000 0.618 119 E N 2.108 122.451 120.200 0.238 0.000 2.390 119 E HA 0.048 4.398 4.350 0.001 0.000 0.261 119 E C 0.078 176.485 176.600 -0.322 0.000 1.076 119 E CA -0.213 56.228 56.400 0.067 0.000 0.905 119 E CB 0.398 30.084 29.700 -0.023 0.000 0.984 119 E HN 0.233 nan 8.360 nan 0.000 0.427 120 N N 2.943 121.044 118.700 -0.998 0.000 2.434 120 N HA -0.009 4.731 4.740 0.001 0.000 0.268 120 N C -1.727 173.418 175.510 -0.609 0.000 1.256 120 N CA -1.388 50.808 53.050 -1.424 0.000 0.914 120 N CB 0.713 38.169 38.487 -1.719 0.000 1.088 120 N HN 0.240 nan 8.380 nan 0.000 0.478 121 P HA -0.022 nan 4.420 nan 0.000 0.237 121 P C -0.586 176.546 177.300 -0.280 0.000 1.178 121 P CA 0.435 63.359 63.100 -0.294 0.000 0.766 121 P CB 0.163 31.700 31.700 -0.273 0.000 0.876 122 E N 0.000 120.012 120.200 -0.314 0.000 2.725 122 E HA 0.000 4.350 4.350 0.001 0.000 0.291 122 E CA 0.000 56.269 56.400 -0.219 0.000 0.976 122 E CB 0.000 29.594 29.700 -0.176 0.000 0.812 122 E HN 0.000 nan 8.360 nan 0.000 0.440