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 2xgl_1_B DATA FIRST_RESID 27 DATA SEQUENCE KGPAcYQVSD EQARTFVKND YLQRMKRWDN DVQLLGTEIP KITWEKIERS DATA SEQUENCE LTDVEDEKTL LVPFKAEGPD GKRMYYGMYH cEEGYVEYA 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 27 K HA 0.000 nan 4.320 nan 0.000 0.191 27 K C 0.000 176.618 176.600 0.031 0.000 0.988 27 K CA 0.000 56.309 56.287 0.037 0.000 0.838 27 K CB 0.000 32.536 32.500 0.060 0.000 1.064 28 G N 1.556 110.356 108.800 0.001 0.000 2.696 28 G HA2 0.712 4.669 3.960 -0.005 0.000 0.295 28 G HA3 0.712 4.669 3.960 -0.005 0.000 0.295 28 G C -3.293 171.562 174.900 -0.075 0.000 1.398 28 G CA -0.804 44.275 45.100 -0.036 0.000 0.920 28 G HN 0.077 nan 8.290 nan 0.000 0.492 29 P HA 0.505 nan 4.420 nan 0.000 0.276 29 P C -0.031 177.158 177.300 -0.185 0.000 1.261 29 P CA -0.192 62.821 63.100 -0.144 0.000 0.800 29 P CB 1.332 32.938 31.700 -0.156 0.000 1.066 30 A N 0.389 123.084 122.820 -0.209 0.000 2.388 30 A HA 0.168 4.485 4.320 -0.005 0.000 0.257 30 A C 1.683 179.133 177.584 -0.223 0.000 1.095 30 A CA -0.483 51.451 52.037 -0.171 0.000 0.791 30 A CB -0.728 18.234 19.000 -0.063 0.000 1.029 30 A HN 0.673 nan 8.150 nan 0.000 0.489 31 c N 0.596 119.114 118.600 -0.137 0.000 2.403 31 c HA -0.204 4.363 4.570 -0.005 0.000 0.277 31 c C 2.279 176.336 174.090 -0.055 0.000 1.248 31 c CA 1.569 57.815 56.329 -0.139 0.000 1.762 31 c CB -1.939 40.493 42.510 -0.129 0.000 2.014 31 c HN 0.997 nan 8.230 nan 0.000 0.486 32 Y N 1.102 121.351 120.300 -0.084 0.000 2.574 32 Y HA -0.082 4.466 4.550 -0.003 0.000 0.294 32 Y C 2.065 177.936 175.900 -0.048 0.000 1.142 32 Y CA 0.997 59.062 58.100 -0.058 0.000 1.314 32 Y CB -1.041 37.389 38.460 -0.050 0.000 0.991 32 Y HN 0.395 nan 8.280 nan 0.000 0.555 33 Q N 0.571 120.043 119.800 -0.546 0.000 2.424 33 Q HA 0.171 4.508 4.340 -0.005 0.000 0.204 33 Q C -0.206 175.677 176.000 -0.195 0.000 0.933 33 Q CA 0.062 55.616 55.803 -0.414 0.000 0.929 33 Q CB 0.713 29.164 28.738 -0.478 0.000 1.037 33 Q HN 0.293 nan 8.270 nan 0.000 0.511 34 V N 2.296 122.124 119.914 -0.144 0.000 2.383 34 V HA 0.121 4.238 4.120 -0.005 0.000 0.275 34 V C 0.398 176.467 176.094 -0.041 0.000 1.036 34 V CA -0.554 61.703 62.300 -0.071 0.000 0.889 34 V CB 1.342 33.142 31.823 -0.040 0.000 0.985 34 V HN 0.233 nan 8.190 nan 0.000 0.459 35 S N 2.809 118.486 115.700 -0.037 0.000 2.614 35 S HA 0.145 4.612 4.470 -0.005 0.000 0.265 35 S C 0.809 175.383 174.600 -0.044 0.000 1.303 35 S CA -0.483 57.696 58.200 -0.035 0.000 1.000 35 S CB 0.929 64.105 63.200 -0.039 0.000 0.935 35 S HN 0.669 nan 8.310 nan 0.000 0.551 36 D N 0.937 121.305 120.400 -0.054 0.000 2.116 36 D HA -0.154 4.483 4.640 -0.005 0.000 0.193 36 D C 1.733 177.936 176.300 -0.161 0.000 0.998 36 D CA 1.881 55.827 54.000 -0.090 0.000 0.836 36 D CB -0.433 40.318 40.800 -0.082 0.000 0.951 36 D HN 0.886 nan 8.370 nan 0.000 0.449 37 E N 0.390 120.506 120.200 -0.139 0.000 2.058 37 E HA -0.213 4.134 4.350 -0.005 0.000 0.194 37 E C 2.013 178.520 176.600 -0.155 0.000 0.997 37 E CA 1.090 57.390 56.400 -0.168 0.000 0.801 37 E CB 0.086 29.723 29.700 -0.105 0.000 0.746 37 E HN 0.323 nan 8.360 nan 0.000 0.450 38 Q N -0.315 119.431 119.800 -0.091 0.000 2.167 38 Q HA -0.110 4.227 4.340 -0.005 0.000 0.202 38 Q C 2.140 178.105 176.000 -0.058 0.000 0.970 38 Q CA 1.094 56.866 55.803 -0.051 0.000 0.855 38 Q CB -0.059 28.669 28.738 -0.016 0.000 0.911 38 Q HN 0.326 nan 8.270 nan 0.000 0.438 39 A N 1.420 124.198 122.820 -0.071 0.000 1.873 39 A HA -0.181 4.136 4.320 -0.005 0.000 0.215 39 A C 2.012 179.462 177.584 -0.223 0.000 1.186 39 A CA 1.246 53.238 52.037 -0.075 0.000 0.616 39 A CB -0.351 18.665 19.000 0.026 0.000 0.823 39 A HN 0.186 nan 8.150 nan 0.000 0.442 40 R N -0.893 119.374 120.500 -0.387 0.000 2.096 40 R HA -0.075 4.262 4.340 -0.005 0.000 0.235 40 R C 2.187 178.241 176.300 -0.409 0.000 1.127 40 R CA 1.734 57.372 56.100 -0.769 0.000 0.968 40 R CB -0.636 28.819 30.300 -1.408 0.000 0.861 40 R HN 0.525 nan 8.270 nan 0.000 0.440 41 T N 0.556 114.974 114.554 -0.227 0.000 2.821 41 T HA -0.139 4.208 4.350 -0.005 0.000 0.267 41 T C 1.323 175.989 174.700 -0.056 0.000 1.046 41 T CA 1.146 63.191 62.100 -0.092 0.000 1.139 41 T CB -0.216 68.617 68.868 -0.057 0.000 0.871 41 T HN 0.180 nan 8.240 nan 0.000 0.454 42 F N 1.305 121.111 119.950 -0.240 0.000 2.128 42 F HA -0.032 4.492 4.527 -0.004 0.000 0.295 42 F C 2.260 177.917 175.800 -0.238 0.000 1.100 42 F CA 0.718 58.546 58.000 -0.287 0.000 1.260 42 F CB -0.266 38.405 39.000 -0.549 0.000 1.009 42 F HN -0.130 nan 8.300 nan 0.000 0.476 43 V N 0.842 120.753 119.914 -0.006 0.000 2.343 43 V HA -0.319 3.798 4.120 -0.005 0.000 0.247 43 V C 2.374 178.512 176.094 0.074 0.000 1.051 43 V CA 2.277 64.622 62.300 0.074 0.000 1.036 43 V CB -0.752 31.137 31.823 0.109 0.000 0.654 43 V HN 0.307 nan 8.190 nan 0.000 0.451 44 K N 0.826 121.279 120.400 0.088 0.000 2.002 44 K HA -0.252 4.065 4.320 -0.005 0.000 0.209 44 K C 2.200 178.792 176.600 -0.013 0.000 1.048 44 K CA 2.035 58.367 56.287 0.074 0.000 0.930 44 K CB -0.436 32.196 32.500 0.219 0.000 0.714 44 K HN 0.496 nan 8.250 nan 0.000 0.438 45 N N 0.758 119.408 118.700 -0.084 0.000 2.166 45 N HA -0.224 4.513 4.740 -0.005 0.000 0.186 45 N C 1.457 176.850 175.510 -0.195 0.000 1.019 45 N CA 2.033 54.989 53.050 -0.156 0.000 0.856 45 N CB -0.201 38.158 38.487 -0.213 0.000 0.993 45 N HN 0.358 nan 8.380 nan 0.000 0.426 46 D N -0.891 119.386 120.400 -0.206 0.000 2.103 46 D HA -0.182 4.455 4.640 -0.005 0.000 0.199 46 D C 2.076 178.339 176.300 -0.061 0.000 0.978 46 D CA 0.844 54.758 54.000 -0.144 0.000 0.829 46 D CB -0.281 40.475 40.800 -0.072 0.000 0.981 46 D HN 0.322 nan 8.370 nan 0.000 0.464 47 Y N 0.899 121.143 120.300 -0.094 0.000 2.145 47 Y HA -0.108 4.439 4.550 -0.005 0.000 0.286 47 Y C 1.848 177.516 175.900 -0.386 0.000 1.145 47 Y CA 1.456 59.399 58.100 -0.261 0.000 1.148 47 Y CB -0.350 37.989 38.460 -0.201 0.000 0.981 47 Y HN 0.031 nan 8.280 nan 0.000 0.507 48 L N -0.039 120.984 121.223 -0.333 0.000 2.131 48 L HA -0.231 4.106 4.340 -0.005 0.000 0.210 48 L C 2.508 179.127 176.870 -0.418 0.000 1.092 48 L CA 1.610 56.212 54.840 -0.397 0.000 0.759 48 L CB -0.526 41.420 42.059 -0.188 0.000 0.903 48 L HN 0.273 nan 8.230 nan 0.000 0.435 49 Q N 0.372 119.959 119.800 -0.356 0.000 2.079 49 Q HA -0.167 4.170 4.340 -0.005 0.000 0.200 49 Q C 2.223 177.961 176.000 -0.436 0.000 0.974 49 Q CA 1.693 57.304 55.803 -0.320 0.000 0.840 49 Q CB 0.050 28.641 28.738 -0.245 0.000 0.898 49 Q HN 0.294 nan 8.270 nan 0.000 0.430 50 R N -1.166 118.955 120.500 -0.633 0.000 2.200 50 R HA 0.040 4.377 4.340 -0.005 0.000 0.208 50 R C 2.012 177.531 176.300 -1.300 0.000 1.033 50 R CA 0.826 56.366 56.100 -0.933 0.000 1.000 50 R CB -0.171 29.493 30.300 -1.060 0.000 0.906 50 R HN 0.245 nan 8.270 nan 0.000 0.462 51 M N 1.688 120.588 119.600 -1.167 0.000 2.144 51 M HA -0.189 4.288 4.480 -0.005 0.000 0.260 51 M C 1.417 177.459 176.300 -0.431 0.000 1.067 51 M CA 1.777 56.585 55.300 -0.819 0.000 1.095 51 M CB -0.016 32.095 32.600 -0.814 0.000 1.365 51 M HN -0.101 nan 8.290 nan 0.000 0.406 52 K N -0.727 119.442 120.400 -0.384 0.000 2.089 52 K HA -0.214 4.103 4.320 -0.005 0.000 0.210 52 K C 2.147 178.650 176.600 -0.162 0.000 1.048 52 K CA 2.193 58.344 56.287 -0.226 0.000 0.926 52 K CB -0.449 31.930 32.500 -0.201 0.000 0.714 52 K HN 0.526 nan 8.250 nan 0.000 0.448 53 R N 0.200 120.573 120.500 -0.212 0.000 2.290 53 R HA -0.004 4.333 4.340 -0.005 0.000 0.197 53 R C -0.039 176.321 176.300 0.101 0.000 0.913 53 R CA 0.343 56.398 56.100 -0.075 0.000 1.040 53 R CB -0.611 29.640 30.300 -0.081 0.000 0.992 53 R HN 0.151 nan 8.270 nan 0.000 0.500 54 W N 2.063 123.322 121.300 -0.068 0.000 2.507 54 W HA 0.327 4.984 4.660 -0.005 0.000 0.334 54 W C -0.588 175.914 176.519 -0.027 0.000 1.165 54 W CA -1.545 55.775 57.345 -0.041 0.000 1.460 54 W CB 0.563 29.993 29.460 -0.050 0.000 1.404 54 W HN 0.264 nan 8.180 nan 0.000 0.435 55 D N 1.077 121.590 120.400 0.188 0.000 2.097 55 D HA -0.215 4.422 4.640 -0.005 0.000 0.197 55 D C 1.841 178.194 176.300 0.088 0.000 0.984 55 D CA 1.452 55.514 54.000 0.103 0.000 0.826 55 D CB -0.337 40.504 40.800 0.069 0.000 0.973 55 D HN 0.281 nan 8.370 nan 0.000 0.460 56 N N 0.762 119.507 118.700 0.074 0.000 2.104 56 N HA -0.158 4.579 4.740 -0.005 0.000 0.190 56 N C 0.953 176.505 175.510 0.070 0.000 1.024 56 N CA 1.515 54.592 53.050 0.045 0.000 0.853 56 N CB -0.090 38.399 38.487 0.004 0.000 1.008 56 N HN 0.011 nan 8.380 nan 0.000 0.424 57 D N -1.105 119.371 120.400 0.126 0.000 2.144 57 D HA -0.055 4.582 4.640 -0.005 0.000 0.200 57 D C 1.980 178.378 176.300 0.165 0.000 0.978 57 D CA 0.672 54.787 54.000 0.191 0.000 0.833 57 D CB -0.053 40.965 40.800 0.363 0.000 0.961 57 D HN 0.071 nan 8.370 nan 0.000 0.470 58 V N 0.443 120.437 119.914 0.133 0.000 2.358 58 V HA -0.236 3.881 4.120 -0.005 0.000 0.246 58 V C 2.309 178.439 176.094 0.060 0.000 1.047 58 V CA 1.552 63.900 62.300 0.079 0.000 1.035 58 V CB -0.480 31.371 31.823 0.047 0.000 0.658 58 V HN 0.186 nan 8.190 nan 0.000 0.452 59 Q N -0.759 119.074 119.800 0.055 0.000 2.084 59 Q HA -0.232 4.105 4.340 -0.005 0.000 0.202 59 Q C 2.251 178.275 176.000 0.040 0.000 0.978 59 Q CA 1.820 57.646 55.803 0.039 0.000 0.844 59 Q CB -0.247 28.510 28.738 0.032 0.000 0.898 59 Q HN 0.538 nan 8.270 nan 0.000 0.426 60 L N 0.064 121.318 121.223 0.051 0.000 2.027 60 L HA -0.153 4.184 4.340 -0.005 0.000 0.206 60 L C 1.809 178.710 176.870 0.052 0.000 1.074 60 L CA 1.535 56.403 54.840 0.046 0.000 0.745 60 L CB -0.047 42.041 42.059 0.049 0.000 0.898 60 L HN 0.187 nan 8.230 nan 0.000 0.433 61 L N -1.048 120.222 121.223 0.077 0.000 2.446 61 L HA 0.214 4.551 4.340 -0.005 0.000 0.219 61 L C 1.524 178.425 176.870 0.052 0.000 1.116 61 L CA 0.559 55.446 54.840 0.077 0.000 0.844 61 L CB -0.696 41.436 42.059 0.121 0.000 0.970 61 L HN 0.517 nan 8.230 nan 0.000 0.457 62 G N 0.756 109.582 108.800 0.044 0.000 2.160 62 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.251 62 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.251 62 G C 0.252 175.165 174.900 0.022 0.000 1.008 62 G CA 0.589 45.706 45.100 0.028 0.000 0.724 62 G HN 0.377 nan 8.290 nan 0.000 0.514 63 T N -1.959 112.610 114.554 0.025 0.000 2.957 63 T HA 0.482 4.829 4.350 -0.005 0.000 0.336 63 T C 0.643 175.342 174.700 -0.002 0.000 1.462 63 T CA 0.217 62.323 62.100 0.009 0.000 1.073 63 T CB 1.214 70.089 68.868 0.011 0.000 1.319 63 T HN 0.092 nan 8.240 nan 0.000 0.485 64 E N 2.122 122.304 120.200 -0.030 0.000 2.435 64 E HA 0.202 4.549 4.350 -0.005 0.000 0.195 64 E C 0.231 176.776 176.600 -0.093 0.000 1.029 64 E CA 0.617 56.974 56.400 -0.072 0.000 0.865 64 E CB 0.233 29.882 29.700 -0.084 0.000 0.833 64 E HN 0.525 nan 8.360 nan 0.000 0.510 65 I N 2.274 122.813 120.570 -0.052 0.000 2.668 65 I HA 0.243 4.410 4.170 -0.005 0.000 0.276 65 I C -2.478 173.635 176.117 -0.007 0.000 1.139 65 I CA -2.048 59.224 61.300 -0.047 0.000 1.133 65 I CB 0.869 38.840 38.000 -0.049 0.000 1.327 65 I HN -0.209 nan 8.210 nan 0.000 0.520 66 P HA 0.150 nan 4.420 nan 0.000 0.274 66 P C -0.477 176.838 177.300 0.025 0.000 1.246 66 P CA -0.552 62.583 63.100 0.058 0.000 0.795 66 P CB 0.874 32.662 31.700 0.147 0.000 1.006 67 K N 1.538 121.943 120.400 0.009 0.000 2.218 67 K HA 0.352 4.669 4.320 -0.005 0.000 0.276 67 K C -0.705 175.858 176.600 -0.063 0.000 1.022 67 K CA -0.334 55.937 56.287 -0.028 0.000 0.946 67 K CB 0.095 32.581 32.500 -0.023 0.000 1.000 67 K HN 0.392 nan 8.250 nan 0.000 0.468 68 I N 3.368 123.844 120.570 -0.157 0.000 2.406 68 I HA 0.171 4.338 4.170 -0.005 0.000 0.290 68 I C -0.222 175.630 176.117 -0.441 0.000 0.999 68 I CA -0.819 60.282 61.300 -0.331 0.000 1.124 68 I CB 2.067 39.724 38.000 -0.570 0.000 1.289 68 I HN 0.699 nan 8.210 nan 0.000 0.441 69 T N 1.581 115.904 114.554 -0.386 0.000 2.824 69 T HA 0.502 4.849 4.350 -0.005 0.000 0.282 69 T C -1.022 173.508 174.700 -0.283 0.000 0.993 69 T CA -0.605 61.310 62.100 -0.309 0.000 0.967 69 T CB 0.764 69.573 68.868 -0.098 0.000 0.960 69 T HN 0.402 nan 8.240 nan 0.000 0.441 70 W N 1.706 123.048 121.300 0.071 0.000 2.283 70 W HA 0.565 5.222 4.660 -0.006 0.000 0.341 70 W C 0.823 177.384 176.519 0.069 0.000 1.206 70 W CA -0.788 56.609 57.345 0.087 0.000 1.294 70 W CB 0.734 30.226 29.460 0.053 0.000 1.154 70 W HN 0.566 nan 8.180 nan 0.000 0.613 71 E N 0.721 121.128 120.200 0.346 0.000 2.281 71 E HA 0.215 4.562 4.350 -0.005 0.000 0.257 71 E C -0.962 175.753 176.600 0.192 0.000 0.971 71 E CA -1.432 55.091 56.400 0.205 0.000 0.839 71 E CB 1.347 31.132 29.700 0.143 0.000 1.238 71 E HN 0.280 nan 8.360 nan 0.000 0.412 72 K N 1.519 121.998 120.400 0.131 0.000 2.416 72 K HA 0.117 4.434 4.320 -0.005 0.000 0.283 72 K C -0.253 176.411 176.600 0.106 0.000 1.037 72 K CA -0.048 56.300 56.287 0.101 0.000 0.995 72 K CB 0.138 32.684 32.500 0.077 0.000 0.938 72 K HN 0.363 nan 8.250 nan 0.000 0.475 73 I N 4.925 125.547 120.570 0.086 0.000 2.379 73 I HA 0.031 4.198 4.170 -0.005 0.000 0.290 73 I C 0.269 176.423 176.117 0.063 0.000 1.063 73 I CA 0.028 61.377 61.300 0.082 0.000 1.351 73 I CB 0.759 38.791 38.000 0.054 0.000 1.410 73 I HN 0.551 nan 8.210 nan 0.000 0.505 74 E N 7.504 127.745 120.200 0.069 0.000 2.167 74 E HA 0.369 4.716 4.350 -0.005 0.000 0.284 74 E C -0.528 176.096 176.600 0.040 0.000 1.016 74 E CA -0.545 55.886 56.400 0.051 0.000 0.817 74 E CB 1.262 30.994 29.700 0.053 0.000 1.080 74 E HN 0.484 nan 8.360 nan 0.000 0.397 75 R N 1.329 121.846 120.500 0.028 0.000 2.732 75 R HA 0.309 4.646 4.340 -0.005 0.000 0.278 75 R C -0.087 176.219 176.300 0.010 0.000 0.976 75 R CA -0.706 55.405 56.100 0.018 0.000 0.963 75 R CB 1.833 32.144 30.300 0.018 0.000 1.150 75 R HN 0.350 nan 8.270 nan 0.000 0.478 76 S N 0.947 116.647 115.700 0.001 0.000 2.562 76 S HA 0.022 4.489 4.470 -0.005 0.000 0.281 76 S C 0.974 175.568 174.600 -0.010 0.000 1.333 76 S CA -0.490 57.706 58.200 -0.007 0.000 1.052 76 S CB 0.593 63.783 63.200 -0.017 0.000 0.884 76 S HN 0.499 nan 8.310 nan 0.000 0.506 77 L N 4.805 126.021 121.223 -0.010 0.000 2.313 77 L HA 0.197 4.534 4.340 -0.005 0.000 0.214 77 L C 1.169 178.025 176.870 -0.023 0.000 1.119 77 L CA 1.305 56.137 54.840 -0.013 0.000 0.809 77 L CB -0.437 41.616 42.059 -0.009 0.000 0.933 77 L HN 0.884 nan 8.230 nan 0.000 0.449 78 T N -4.282 110.256 114.554 -0.026 0.000 2.912 78 T HA 0.384 4.731 4.350 -0.005 0.000 0.288 78 T C -0.218 174.455 174.700 -0.045 0.000 1.030 78 T CA -0.473 61.606 62.100 -0.035 0.000 1.020 78 T CB 1.651 70.502 68.868 -0.029 0.000 1.056 78 T HN 0.122 nan 8.240 nan 0.000 0.480 79 D N 0.617 120.981 120.400 -0.059 0.000 2.723 79 D HA -0.134 4.503 4.640 -0.005 0.000 0.236 79 D C 1.241 177.485 176.300 -0.093 0.000 1.138 79 D CA 0.438 54.394 54.000 -0.074 0.000 0.676 79 D CB -1.585 39.180 40.800 -0.058 0.000 1.069 79 D HN 0.432 nan 8.370 nan 0.000 0.430 80 V N 0.225 120.073 119.914 -0.111 0.000 2.332 80 V HA -0.266 3.851 4.120 -0.005 0.000 0.248 80 V C 2.348 178.322 176.094 -0.200 0.000 1.055 80 V CA 2.163 64.393 62.300 -0.118 0.000 1.038 80 V CB -0.188 31.569 31.823 -0.109 0.000 0.651 80 V HN 0.345 nan 8.190 nan 0.000 0.450 81 E N -0.646 119.328 120.200 -0.376 0.000 2.409 81 E HA -0.215 4.132 4.350 -0.005 0.000 0.198 81 E C 1.547 178.028 176.600 -0.197 0.000 1.024 81 E CA 1.066 57.103 56.400 -0.605 0.000 0.861 81 E CB -0.051 29.241 29.700 -0.680 0.000 0.788 81 E HN 0.648 nan 8.360 nan 0.000 0.521 82 D N 0.618 120.945 120.400 -0.123 0.000 2.367 82 D HA -0.045 4.592 4.640 -0.005 0.000 0.207 82 D C 0.269 176.540 176.300 -0.049 0.000 1.034 82 D CA -0.016 53.944 54.000 -0.066 0.000 0.861 82 D CB 0.356 41.116 40.800 -0.067 0.000 0.943 82 D HN -0.022 nan 8.370 nan 0.000 0.515 83 E N 0.380 120.555 120.200 -0.043 0.000 2.415 83 E HA -0.043 4.304 4.350 -0.005 0.000 0.263 83 E C 0.646 177.202 176.600 -0.074 0.000 0.995 83 E CA 0.209 56.578 56.400 -0.052 0.000 0.915 83 E CB 0.576 30.253 29.700 -0.038 0.000 0.951 83 E HN -0.086 nan 8.360 nan 0.000 0.449 84 K N 2.152 122.478 120.400 -0.122 0.000 2.348 84 K HA 0.078 4.395 4.320 -0.005 0.000 0.194 84 K C 0.147 176.575 176.600 -0.286 0.000 1.052 84 K CA 0.543 56.720 56.287 -0.184 0.000 1.004 84 K CB 0.704 33.094 32.500 -0.183 0.000 0.873 84 K HN 0.663 nan 8.250 nan 0.000 0.523 85 T N -1.209 113.192 114.554 -0.256 0.000 2.886 85 T HA 0.597 4.944 4.350 -0.005 0.000 0.292 85 T C -0.286 174.335 174.700 -0.131 0.000 1.012 85 T CA -0.782 61.157 62.100 -0.268 0.000 0.982 85 T CB 1.724 70.407 68.868 -0.309 0.000 1.018 85 T HN -0.122 nan 8.240 nan 0.000 0.451 86 L N 2.949 124.117 121.223 -0.090 0.000 2.295 86 L HA 0.533 4.870 4.340 -0.005 0.000 0.285 86 L C -0.513 176.416 176.870 0.098 0.000 1.035 86 L CA -1.292 53.556 54.840 0.012 0.000 0.806 86 L CB 1.632 43.717 42.059 0.044 0.000 1.214 86 L HN 0.568 nan 8.230 nan 0.000 0.426 87 L N 5.006 126.292 121.223 0.105 0.000 2.265 87 L HA 0.365 4.702 4.340 -0.005 0.000 0.288 87 L C -0.519 176.465 176.870 0.191 0.000 1.058 87 L CA 0.088 55.023 54.840 0.159 0.000 0.809 87 L CB 1.298 43.445 42.059 0.147 0.000 1.179 87 L HN 0.257 nan 8.230 nan 0.000 0.429 88 V N 7.762 127.827 119.914 0.251 0.000 2.284 88 V HA 0.420 4.537 4.120 -0.005 0.000 0.274 88 V C -2.209 174.140 176.094 0.425 0.000 1.023 88 V CA -1.337 61.145 62.300 0.303 0.000 0.808 88 V CB 1.049 33.043 31.823 0.284 0.000 1.035 88 V HN 0.701 nan 8.190 nan 0.000 0.445 89 P HA 0.618 nan 4.420 nan 0.000 0.284 89 P C -0.952 176.541 177.300 0.321 0.000 1.253 89 P CA -0.266 62.931 63.100 0.161 0.000 0.800 89 P CB 0.792 32.536 31.700 0.073 0.000 0.961 90 F N -1.289 118.628 119.950 -0.055 0.000 2.678 90 F HA 0.600 5.124 4.527 -0.005 0.000 0.308 90 F C -1.103 174.596 175.800 -0.168 0.000 1.118 90 F CA -1.351 56.564 58.000 -0.142 0.000 0.959 90 F CB 1.405 40.190 39.000 -0.357 0.000 1.305 90 F HN -0.023 nan 8.300 nan 0.000 0.443 91 K N 1.750 122.111 120.400 -0.065 0.000 2.143 91 K HA 0.812 5.129 4.320 -0.005 0.000 0.272 91 K C -0.829 175.809 176.600 0.064 0.000 1.001 91 K CA -0.871 55.380 56.287 -0.060 0.000 0.915 91 K CB 1.884 34.351 32.500 -0.055 0.000 1.047 91 K HN 0.849 nan 8.250 nan 0.000 0.458 92 A N 2.421 125.325 122.820 0.140 0.000 2.331 92 A HA 0.344 4.661 4.320 -0.005 0.000 0.320 92 A C -1.068 176.594 177.584 0.128 0.000 1.138 92 A CA -0.555 51.584 52.037 0.171 0.000 0.790 92 A CB 0.923 20.115 19.000 0.321 0.000 1.206 92 A HN 0.805 nan 8.150 nan 0.000 0.470 93 E N 1.920 122.166 120.200 0.076 0.000 2.234 93 E HA 0.615 4.961 4.350 -0.005 0.000 0.266 93 E C 0.099 176.730 176.600 0.052 0.000 0.877 93 E CA -0.472 55.960 56.400 0.053 0.000 0.758 93 E CB 1.849 31.562 29.700 0.021 0.000 1.170 93 E HN 0.843 nan 8.360 nan 0.000 0.415 94 G N 2.793 111.624 108.800 0.052 0.000 3.175 94 G HA2 0.364 4.321 3.960 -0.005 0.000 0.255 94 G HA3 0.364 4.321 3.960 -0.005 0.000 0.255 94 G C -2.065 172.851 174.900 0.026 0.000 1.352 94 G CA -1.104 44.020 45.100 0.039 0.000 1.037 94 G HN 0.410 nan 8.290 nan 0.000 0.556 95 P HA 0.024 nan 4.420 nan 0.000 0.217 95 P C 0.483 177.792 177.300 0.015 0.000 1.150 95 P CA 1.225 64.334 63.100 0.014 0.000 0.832 95 P CB 0.347 32.053 31.700 0.011 0.000 0.787 96 D N -1.977 118.435 120.400 0.020 0.000 2.398 96 D HA 0.307 4.944 4.640 -0.005 0.000 0.210 96 D C 0.721 177.032 176.300 0.019 0.000 1.094 96 D CA 0.294 54.304 54.000 0.018 0.000 0.839 96 D CB 0.406 41.217 40.800 0.018 0.000 0.963 96 D HN 0.080 nan 8.370 nan 0.000 0.506 97 G N -0.323 108.493 108.800 0.026 0.000 2.632 97 G HA2 0.458 4.415 3.960 -0.005 0.000 0.292 97 G HA3 0.458 4.415 3.960 -0.005 0.000 0.292 97 G C -1.658 173.261 174.900 0.032 0.000 1.465 97 G CA -0.729 44.386 45.100 0.026 0.000 0.824 97 G HN -0.081 nan 8.290 nan 0.000 0.509 98 K N 0.123 120.534 120.400 0.018 0.000 2.501 98 K HA 0.688 5.005 4.320 -0.005 0.000 0.252 98 K C -1.218 175.372 176.600 -0.016 0.000 0.934 98 K CA -0.826 55.469 56.287 0.014 0.000 0.797 98 K CB 2.572 35.073 32.500 0.002 0.000 1.270 98 K HN 0.677 nan 8.250 nan 0.000 0.431 99 R N 3.726 124.208 120.500 -0.030 0.000 2.604 99 R HA 0.302 4.639 4.340 -0.005 0.000 0.270 99 R C -1.520 174.634 176.300 -0.242 0.000 1.052 99 R CA -0.791 55.221 56.100 -0.146 0.000 0.902 99 R CB 1.539 31.719 30.300 -0.199 0.000 1.233 99 R HN 0.585 nan 8.270 nan 0.000 0.455 100 M N 3.211 122.613 119.600 -0.329 0.000 2.233 100 M HA 0.383 4.860 4.480 -0.005 0.000 0.355 100 M C -1.763 174.119 176.300 -0.697 0.000 1.191 100 M CA 0.002 55.049 55.300 -0.423 0.000 1.101 100 M CB 0.763 33.197 32.600 -0.276 0.000 1.592 100 M HN 0.514 nan 8.290 nan 0.000 0.461 101 Y N 3.421 123.175 120.300 -0.911 0.000 2.512 101 Y HA 0.499 5.046 4.550 -0.005 0.000 0.348 101 Y C -1.479 173.840 175.900 -0.968 0.000 0.990 101 Y CA -0.324 57.229 58.100 -0.910 0.000 1.033 101 Y CB 1.792 39.348 38.460 -1.507 0.000 1.259 101 Y HN 0.565 nan 8.280 nan 0.000 0.461 102 Y N 0.817 121.154 120.300 0.063 0.000 2.749 102 Y HA 0.456 5.003 4.550 -0.004 0.000 0.343 102 Y C 0.535 176.551 175.900 0.195 0.000 1.015 102 Y CA -1.274 56.894 58.100 0.114 0.000 1.270 102 Y CB 1.298 39.800 38.460 0.070 0.000 1.097 102 Y HN 0.766 nan 8.280 nan 0.000 0.571 103 G N 3.929 112.938 108.800 0.348 0.000 2.396 103 G HA2 0.259 4.216 3.960 -0.005 0.000 0.292 103 G HA3 0.259 4.216 3.960 -0.005 0.000 0.292 103 G C -0.004 174.982 174.900 0.144 0.000 1.106 103 G CA -0.560 44.621 45.100 0.137 0.000 1.055 103 G HN 0.379 nan 8.290 nan 0.000 0.424 104 M N 3.714 123.363 119.600 0.083 0.000 2.319 104 M HA 0.119 4.596 4.480 -0.005 0.000 0.343 104 M C -0.806 175.640 176.300 0.243 0.000 1.364 104 M CA -0.727 54.683 55.300 0.184 0.000 1.292 104 M CB 0.486 33.226 32.600 0.233 0.000 1.432 104 M HN 0.553 nan 8.290 nan 0.000 0.448 105 Y N 4.656 125.004 120.300 0.079 0.000 2.452 105 Y HA 0.199 4.746 4.550 -0.005 0.000 0.348 105 Y C -0.340 175.563 175.900 0.004 0.000 0.985 105 Y CA -0.628 57.480 58.100 0.012 0.000 1.214 105 Y CB 0.150 38.596 38.460 -0.024 0.000 1.136 105 Y HN 0.466 nan 8.280 nan 0.000 0.523 106 H N 6.717 125.523 119.070 -0.439 0.000 2.914 106 H HA 0.135 4.688 4.556 -0.004 0.000 0.264 106 H C 0.895 175.769 175.328 -0.756 0.000 1.433 106 H CA -0.537 55.142 56.048 -0.616 0.000 1.342 106 H CB 0.366 29.629 29.762 -0.831 0.000 1.582 106 H HN 0.854 nan 8.280 nan 0.000 0.525 107 c N 1.832 119.923 118.600 -0.849 0.000 2.388 107 c HA -0.185 4.382 4.570 -0.005 0.000 0.277 107 c C 2.358 176.187 174.090 -0.435 0.000 1.210 107 c CA 0.811 56.574 56.329 -0.943 0.000 1.743 107 c CB -0.547 41.532 42.510 -0.718 0.000 2.047 107 c HN 0.802 nan 8.230 nan 0.000 0.458 108 E N 0.651 120.686 120.200 -0.274 0.000 2.204 108 E HA -0.201 4.146 4.350 -0.005 0.000 0.195 108 E C 1.779 178.341 176.600 -0.062 0.000 0.990 108 E CA 1.200 57.517 56.400 -0.137 0.000 0.821 108 E CB -0.246 29.400 29.700 -0.090 0.000 0.750 108 E HN 0.731 nan 8.360 nan 0.000 0.477 109 E N -0.649 119.518 120.200 -0.055 0.000 2.452 109 E HA 0.100 4.447 4.350 -0.005 0.000 0.197 109 E C 0.817 177.521 176.600 0.173 0.000 1.022 109 E CA 0.276 56.733 56.400 0.095 0.000 0.890 109 E CB 0.811 30.640 29.700 0.214 0.000 0.918 109 E HN 0.273 nan 8.360 nan 0.000 0.496 110 G N 1.551 110.388 108.800 0.062 0.000 2.225 110 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.264 110 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.264 110 G C -0.394 174.811 174.900 0.509 0.000 1.060 110 G CA 0.923 46.160 45.100 0.229 0.000 0.833 110 G HN 0.359 nan 8.290 nan 0.000 0.498 111 Y N -2.814 117.686 120.300 0.334 0.000 2.644 111 Y HA 0.816 5.363 4.550 -0.005 0.000 0.338 111 Y C -0.527 175.560 175.900 0.312 0.000 1.119 111 Y CA -1.857 56.444 58.100 0.335 0.000 1.060 111 Y CB 1.280 39.835 38.460 0.159 0.000 1.294 111 Y HN 0.439 nan 8.280 nan 0.000 0.472 112 V N 1.506 121.669 119.914 0.414 0.000 2.735 112 V HA 0.473 4.590 4.120 -0.005 0.000 0.310 112 V C -0.811 175.373 176.094 0.151 0.000 1.061 112 V CA -0.986 61.418 62.300 0.172 0.000 0.913 112 V CB 1.765 33.668 31.823 0.133 0.000 1.005 112 V HN 0.846 nan 8.190 nan 0.000 0.428 113 E N 2.150 122.333 120.200 -0.028 0.000 2.227 113 E HA 0.550 4.897 4.350 -0.005 0.000 0.268 113 E C -1.892 174.677 176.600 -0.052 0.000 0.907 113 E CA -0.667 55.785 56.400 0.086 0.000 0.786 113 E CB 2.847 32.632 29.700 0.141 0.000 1.191 113 E HN 0.639 nan 8.360 nan 0.000 0.411 114 Y N 0.374 120.858 120.300 0.306 0.000 2.328 114 Y HA 0.524 5.072 4.550 -0.004 0.000 0.337 114 Y C 0.286 176.316 175.900 0.215 0.000 0.966 114 Y CA -0.620 57.673 58.100 0.322 0.000 1.136 114 Y CB 1.838 40.550 38.460 0.419 0.000 1.170 114 Y HN 0.572 nan 8.280 nan 0.000 0.470 115 A N 0.000 123.017 122.820 0.329 0.000 2.254 115 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 115 A CA 0.000 52.164 52.037 0.211 0.000 0.836 115 A CB 0.000 19.063 19.000 0.106 0.000 0.831 115 A HN 0.000 nan 8.150 nan 0.000 0.486