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 1oqs_1_B DATA FIRST_RESID 1 DATA SEQUENCE NLFQFARMIN GKLGXAFSVW NYISYGcYcG WGGQGTPKDA TDRccFVHDc DATA SEQUENCE cYGGVKXGcX NXXXXXXPKL AIYSYSFQRG NIVcGRXNNG cLRTIcEcDR DATA SEQUENCE VAANcFHQNK NTYNKEYKFL SSXSKcRQRS EQc 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.611 175.510 0.168 0.000 1.280 1 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 1 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 2 L N -0.704 120.664 121.223 0.242 0.000 2.240 2 L HA 0.158 4.498 4.340 0.000 0.000 0.211 2 L C 1.940 178.954 176.870 0.240 0.000 1.106 2 L CA 0.848 55.870 54.840 0.303 0.000 0.793 2 L CB -0.451 41.768 42.059 0.268 0.000 0.927 2 L HN 0.525 nan 8.230 nan 0.000 0.446 3 F N 1.180 121.177 119.950 0.080 0.000 2.161 3 F HA -0.301 4.226 4.527 0.000 0.000 0.300 3 F C 2.532 178.366 175.800 0.058 0.000 1.089 3 F CA 1.735 59.772 58.000 0.062 0.000 1.282 3 F CB 0.057 39.092 39.000 0.058 0.000 1.010 3 F HN 0.089 nan 8.300 nan 0.000 0.485 4 Q N -1.062 118.906 119.800 0.280 0.000 2.163 4 Q HA -0.124 4.216 4.340 0.000 0.000 0.198 4 Q C 2.075 178.134 176.000 0.098 0.000 0.954 4 Q CA 1.136 57.032 55.803 0.155 0.000 0.851 4 Q CB -0.407 28.273 28.738 -0.096 0.000 0.928 4 Q HN 0.485 nan 8.270 nan 0.000 0.459 5 F N 1.510 121.457 119.950 -0.005 0.000 2.171 5 F HA -0.103 4.424 4.527 0.000 0.000 0.300 5 F C 1.978 177.723 175.800 -0.092 0.000 1.090 5 F CA 1.152 59.134 58.000 -0.030 0.000 1.293 5 F CB -0.567 38.461 39.000 0.047 0.000 1.013 5 F HN -0.008 nan 8.300 nan 0.000 0.486 6 A N 0.698 123.439 122.820 -0.131 0.000 1.930 6 A HA -0.141 4.179 4.320 0.000 0.000 0.217 6 A C 2.418 179.862 177.584 -0.233 0.000 1.175 6 A CA 1.325 53.163 52.037 -0.332 0.000 0.627 6 A CB -0.601 18.172 19.000 -0.379 0.000 0.815 6 A HN 0.404 nan 8.150 nan 0.000 0.443 7 R N -1.159 119.266 120.500 -0.125 0.000 2.115 7 R HA 0.035 4.375 4.340 0.000 0.000 0.226 7 R C 2.151 178.563 176.300 0.186 0.000 1.100 7 R CA 1.245 57.352 56.100 0.010 0.000 0.980 7 R CB -0.339 30.046 30.300 0.143 0.000 0.875 7 R HN 0.542 nan 8.270 nan 0.000 0.445 8 M N 0.313 119.998 119.600 0.142 0.000 2.086 8 M HA -0.161 4.319 4.480 0.000 0.000 0.261 8 M C 2.222 178.642 176.300 0.199 0.000 1.067 8 M CA 1.722 57.147 55.300 0.208 0.000 1.116 8 M CB -0.293 32.321 32.600 0.023 0.000 1.348 8 M HN 0.088 nan 8.290 nan 0.000 0.407 9 I N 0.498 121.072 120.570 0.006 0.000 2.194 9 I HA -0.348 3.822 4.170 0.000 0.000 0.246 9 I C 1.954 178.060 176.117 -0.019 0.000 1.093 9 I CA 1.193 62.460 61.300 -0.054 0.000 1.355 9 I CB -0.662 37.199 38.000 -0.231 0.000 1.046 9 I HN 0.345 nan 8.210 nan 0.000 0.413 10 N N 0.847 119.509 118.700 -0.063 0.000 2.270 10 N HA -0.066 4.674 4.740 0.000 0.000 0.181 10 N C 1.862 177.301 175.510 -0.117 0.000 1.016 10 N CA 1.401 54.382 53.050 -0.115 0.000 0.870 10 N CB -0.456 37.923 38.487 -0.180 0.000 0.979 10 N HN 0.417 nan 8.380 nan 0.000 0.431 11 G N 0.312 109.071 108.800 -0.068 0.000 2.464 11 G HA2 -0.120 3.840 3.960 0.000 0.000 0.217 11 G HA3 -0.120 3.840 3.960 0.000 0.000 0.217 11 G C 1.663 176.443 174.900 -0.201 0.000 1.138 11 G CA 0.366 45.228 45.100 -0.395 0.000 0.793 11 G HN 0.160 nan 8.290 nan 0.000 0.539 12 K N -0.662 119.804 120.400 0.109 0.000 2.242 12 K HA 0.208 4.528 4.320 0.000 0.000 0.200 12 K C 1.885 178.471 176.600 -0.022 0.000 1.050 12 K CA 0.367 56.683 56.287 0.050 0.000 0.981 12 K CB 0.154 32.694 32.500 0.067 0.000 0.795 12 K HN 0.236 nan 8.250 nan 0.000 0.477 13 L N -1.062 120.189 121.223 0.047 0.000 2.575 13 L HA 0.248 4.589 4.340 0.000 0.000 0.228 13 L C 0.850 177.740 176.870 0.034 0.000 1.075 13 L CA 0.417 55.320 54.840 0.105 0.000 0.867 13 L CB 0.726 42.865 42.059 0.134 0.000 1.097 13 L HN 0.241 nan 8.230 nan 0.000 0.485 17 F N 0.088 120.088 119.950 0.084 0.000 2.748 17 F HA -0.264 4.263 4.527 0.000 0.000 0.370 17 F C 1.741 177.604 175.800 0.105 0.000 0.620 17 F CA 1.133 59.265 58.000 0.221 0.000 1.233 17 F CB -2.226 36.932 39.000 0.264 0.000 1.708 17 F HN 0.487 nan 8.300 nan 0.000 0.298 18 S N -0.191 115.555 115.700 0.075 0.000 2.402 18 S HA -0.101 4.369 4.470 0.000 0.000 0.229 18 S C 2.089 176.687 174.600 -0.003 0.000 1.021 18 S CA 0.946 59.168 58.200 0.037 0.000 0.974 18 S CB -0.217 63.006 63.200 0.037 0.000 0.800 18 S HN 0.458 nan 8.310 nan 0.000 0.484 19 V N 0.671 120.456 119.914 -0.216 0.000 2.453 19 V HA -0.189 3.931 4.120 0.000 0.000 0.252 19 V C 1.402 177.307 176.094 -0.316 0.000 1.068 19 V CA 1.703 63.782 62.300 -0.368 0.000 1.070 19 V CB -0.540 30.832 31.823 -0.752 0.000 0.664 19 V HN 0.746 nan 8.190 nan 0.000 0.461 20 W N -0.386 120.965 121.300 0.084 0.000 2.678 20 W HA 0.060 4.720 4.660 0.000 0.000 0.256 20 W C 2.136 178.643 176.519 -0.021 0.000 1.280 20 W CA 0.409 57.793 57.345 0.066 0.000 1.345 20 W CB -0.549 28.960 29.460 0.082 0.000 1.118 20 W HN 0.230 nan 8.180 nan 0.000 0.629 21 N N -0.250 118.428 118.700 -0.037 0.000 2.519 21 N HA -0.145 4.595 4.740 0.000 0.000 0.186 21 N C 0.235 175.382 175.510 -0.606 0.000 1.062 21 N CA 1.059 53.870 53.050 -0.398 0.000 0.910 21 N CB -0.402 37.535 38.487 -0.915 0.000 0.958 21 N HN 0.303 nan 8.380 nan 0.000 0.445 22 Y N -0.701 119.540 120.300 -0.098 0.000 2.584 22 Y HA 0.333 4.883 4.550 0.000 0.000 0.254 22 Y C 1.684 177.600 175.900 0.026 0.000 1.177 22 Y CA -0.479 57.528 58.100 -0.156 0.000 1.216 22 Y CB 0.383 38.575 38.460 -0.445 0.000 1.172 22 Y HN -0.049 nan 8.280 nan 0.000 0.529 23 I N -0.775 119.913 120.570 0.198 0.000 2.353 23 I HA -0.124 4.046 4.170 0.000 0.000 0.248 23 I C 0.696 177.037 176.117 0.374 0.000 1.119 23 I CA 1.324 62.825 61.300 0.336 0.000 1.417 23 I CB -0.126 38.126 38.000 0.420 0.000 1.078 23 I HN 0.107 nan 8.210 nan 0.000 0.421 24 S N -0.446 115.399 115.700 0.242 0.000 2.614 24 S HA 0.397 4.867 4.470 0.000 0.000 0.259 24 S C -1.462 173.168 174.600 0.049 0.000 1.118 24 S CA -0.424 57.911 58.200 0.225 0.000 1.065 24 S CB 0.489 63.904 63.200 0.358 0.000 1.121 24 S HN 0.184 nan 8.310 nan 0.000 0.458 25 Y N 3.974 124.250 120.300 -0.039 0.000 2.442 25 Y HA 0.553 5.103 4.550 0.000 0.000 0.330 25 Y C 0.145 176.008 175.900 -0.061 0.000 1.100 25 Y CA 0.660 58.689 58.100 -0.119 0.000 1.034 25 Y CB 1.147 39.506 38.460 -0.167 0.000 1.285 25 Y HN 1.324 nan 8.280 nan 0.000 0.440 26 G N 2.401 110.934 108.800 -0.444 0.000 2.697 26 G HA2 -0.279 3.681 3.960 0.000 0.000 0.240 26 G HA3 -0.279 3.681 3.960 0.000 0.000 0.240 26 G C 0.538 175.368 174.900 -0.117 0.000 1.346 26 G CA -0.236 44.676 45.100 -0.313 0.000 0.887 26 G HN 1.087 nan 8.290 nan 0.000 0.569 27 c N -0.930 117.622 118.600 -0.080 0.000 2.594 27 c HA 0.377 4.947 4.570 0.000 0.000 0.265 27 c C 1.878 175.739 174.090 -0.382 0.000 1.351 27 c CA 1.428 57.657 56.329 -0.167 0.000 1.744 27 c CB -1.269 41.162 42.510 -0.131 0.000 1.890 27 c HN 0.507 nan 8.230 nan 0.000 0.551 28 Y N -1.738 118.632 120.300 0.117 0.000 2.572 28 Y HA 0.250 4.800 4.550 0.000 0.000 0.274 28 Y C 1.552 177.568 175.900 0.193 0.000 1.135 28 Y CA -0.337 57.868 58.100 0.175 0.000 1.230 28 Y CB -0.310 38.298 38.460 0.247 0.000 1.293 28 Y HN 0.050 nan 8.280 nan 0.000 0.501 29 c N 2.013 120.816 118.600 0.338 0.000 2.629 29 c HA 0.502 5.072 4.570 0.000 0.000 0.410 29 c C 1.487 175.729 174.090 0.253 0.000 1.339 29 c CA 0.601 57.118 56.329 0.313 0.000 1.810 29 c CB -0.710 41.995 42.510 0.325 0.000 2.549 29 c HN 0.919 nan 8.230 nan 0.000 0.589 30 G N 3.350 112.281 108.800 0.220 0.000 2.543 30 G HA2 -0.293 3.668 3.960 0.000 0.000 0.286 30 G HA3 -0.293 3.668 3.960 0.000 0.000 0.286 30 G C -0.393 174.585 174.900 0.129 0.000 1.153 30 G CA 0.221 45.445 45.100 0.207 0.000 0.968 30 G HN 0.728 nan 8.290 nan 0.000 0.544 31 W N 3.364 124.750 121.300 0.144 0.000 1.518 31 W HA 0.562 5.223 4.660 0.000 0.000 0.426 31 W C 0.967 177.530 176.519 0.074 0.000 0.675 31 W CA 0.672 58.087 57.345 0.117 0.000 1.936 31 W CB 0.304 29.840 29.460 0.126 0.000 1.749 31 W HN 0.935 nan 8.180 nan 0.000 0.247 32 G N -0.638 108.234 108.800 0.120 0.000 3.433 32 G HA2 0.505 4.465 3.960 0.000 0.000 0.173 32 G HA3 0.505 4.465 3.960 0.000 0.000 0.173 32 G C 0.486 175.336 174.900 -0.084 0.000 1.196 32 G CA 0.054 45.168 45.100 0.023 0.000 1.062 32 G HN 0.595 nan 8.290 nan 0.000 0.699 33 G N -0.281 108.338 108.800 -0.302 0.000 2.288 33 G HA2 0.278 4.239 3.960 0.000 0.000 0.205 33 G HA3 0.278 4.239 3.960 0.000 0.000 0.205 33 G C -0.113 174.603 174.900 -0.306 0.000 1.071 33 G CA 1.027 45.937 45.100 -0.317 0.000 0.788 33 G HN 1.398 nan 8.290 nan 0.000 0.491 34 Q N -1.296 118.169 119.800 -0.557 0.000 2.522 34 Q HA 0.680 5.020 4.340 0.000 0.000 0.285 34 Q C 0.515 176.433 176.000 -0.137 0.000 0.982 34 Q CA -0.083 55.615 55.803 -0.175 0.000 0.805 34 Q CB 1.585 30.294 28.738 -0.049 0.000 1.457 34 Q HN 2.039 nan 8.270 nan 0.000 0.394 35 G N 0.608 109.467 108.800 0.100 0.000 2.632 35 G HA2 -0.194 3.766 3.960 0.000 0.000 0.224 35 G HA3 -0.194 3.766 3.960 0.000 0.000 0.224 35 G C -0.733 174.286 174.900 0.198 0.000 1.341 35 G CA -0.297 44.867 45.100 0.107 0.000 0.880 35 G HN 0.829 nan 8.290 nan 0.000 0.566 36 T N 3.703 118.305 114.554 0.081 0.000 2.817 36 T HA 0.562 4.912 4.350 0.000 0.000 0.293 36 T C -2.116 172.609 174.700 0.042 0.000 0.964 36 T CA -0.355 61.750 62.100 0.009 0.000 1.085 36 T CB 1.530 70.374 68.868 -0.039 0.000 0.921 36 T HN 0.488 nan 8.240 nan 0.000 0.502 37 P HA 0.104 nan 4.420 nan 0.000 0.266 37 P C 0.757 178.011 177.300 -0.077 0.000 1.195 37 P CA -0.235 62.864 63.100 -0.002 0.000 0.768 37 P CB 0.616 32.219 31.700 -0.162 0.000 0.838 38 K N 1.595 121.908 120.400 -0.146 0.000 2.262 38 K HA 0.048 4.368 4.320 0.000 0.000 0.200 38 K C 0.517 177.010 176.600 -0.179 0.000 1.049 38 K CA 1.184 57.290 56.287 -0.301 0.000 0.979 38 K CB -0.059 31.897 32.500 -0.907 0.000 0.773 38 K HN 0.672 nan 8.250 nan 0.000 0.474 39 D N -3.012 117.347 120.400 -0.068 0.000 2.713 39 D HA 0.188 4.828 4.640 0.000 0.000 0.306 39 D C 0.484 176.842 176.300 0.096 0.000 1.299 39 D CA -0.104 53.932 54.000 0.061 0.000 0.823 39 D CB 0.269 41.176 40.800 0.178 0.000 1.353 39 D HN -0.171 nan 8.370 nan 0.000 0.447 40 A N -0.012 122.876 122.820 0.113 0.000 1.883 40 A HA -0.107 4.214 4.320 0.000 0.000 0.217 40 A C 1.982 179.661 177.584 0.158 0.000 1.186 40 A CA 2.770 54.874 52.037 0.112 0.000 0.624 40 A CB -1.411 17.651 19.000 0.102 0.000 0.822 40 A HN 0.643 nan 8.150 nan 0.000 0.444 41 T N -0.144 114.519 114.554 0.182 0.000 2.635 41 T HA -0.194 4.156 4.350 0.000 0.000 0.267 41 T C 1.754 176.601 174.700 0.245 0.000 1.040 41 T CA 1.800 64.014 62.100 0.190 0.000 1.156 41 T CB -0.500 68.353 68.868 -0.026 0.000 0.863 41 T HN 0.535 nan 8.240 nan 0.000 0.430 42 D N 0.515 121.084 120.400 0.280 0.000 2.116 42 D HA -0.114 4.526 4.640 0.000 0.000 0.193 42 D C 2.294 178.746 176.300 0.253 0.000 0.998 42 D CA 1.109 55.289 54.000 0.300 0.000 0.836 42 D CB -0.254 40.663 40.800 0.195 0.000 0.951 42 D HN 0.319 nan 8.370 nan 0.000 0.449 43 R N -0.312 120.284 120.500 0.160 0.000 2.096 43 R HA -0.115 4.225 4.340 0.000 0.000 0.235 43 R C 2.383 178.797 176.300 0.190 0.000 1.127 43 R CA 1.552 57.729 56.100 0.128 0.000 0.968 43 R CB -0.537 29.801 30.300 0.062 0.000 0.861 43 R HN 0.227 nan 8.270 nan 0.000 0.440 44 c N -0.066 118.655 118.600 0.202 0.000 2.393 44 c HA -0.216 4.354 4.570 0.000 0.000 0.276 44 c C 2.926 177.131 174.090 0.192 0.000 1.215 44 c CA 0.886 57.315 56.329 0.168 0.000 1.743 44 c CB -1.183 41.476 42.510 0.248 0.000 2.044 44 c HN 0.708 nan 8.230 nan 0.000 0.464 45 c N -0.165 118.639 118.600 0.341 0.000 2.429 45 c HA -0.128 4.442 4.570 0.000 0.000 0.277 45 c C 2.420 176.670 174.090 0.267 0.000 1.262 45 c CA 1.020 57.553 56.329 0.340 0.000 1.733 45 c CB -1.744 41.020 42.510 0.424 0.000 2.010 45 c HN 0.672 nan 8.230 nan 0.000 0.483 46 F N 1.875 121.847 119.950 0.036 0.000 2.095 46 F HA -0.184 4.343 4.527 0.000 0.000 0.298 46 F C 2.275 177.994 175.800 -0.136 0.000 1.104 46 F CA 1.929 59.787 58.000 -0.236 0.000 1.232 46 F CB -0.562 38.098 39.000 -0.565 0.000 0.987 46 F HN 0.032 nan 8.300 nan 0.000 0.475 47 V N 0.558 120.459 119.914 -0.021 0.000 2.287 47 V HA -0.382 3.738 4.120 0.000 0.000 0.248 47 V C 2.606 178.585 176.094 -0.192 0.000 1.053 47 V CA 2.429 64.646 62.300 -0.138 0.000 1.027 47 V CB -1.115 30.700 31.823 -0.014 0.000 0.646 47 V HN 0.553 nan 8.190 nan 0.000 0.447 48 H N 0.014 118.948 119.070 -0.226 0.000 2.422 48 H HA -0.181 4.375 4.556 0.000 0.000 0.298 48 H C 2.034 177.140 175.328 -0.370 0.000 1.098 48 H CA 1.957 57.803 56.048 -0.336 0.000 1.315 48 H CB 0.025 29.577 29.762 -0.349 0.000 1.382 48 H HN 0.450 nan 8.280 nan 0.000 0.523 49 D N -0.242 120.021 120.400 -0.229 0.000 2.144 49 D HA -0.107 4.533 4.640 0.000 0.000 0.200 49 D C 2.485 178.618 176.300 -0.278 0.000 0.978 49 D CA 1.037 54.915 54.000 -0.203 0.000 0.833 49 D CB -0.619 40.141 40.800 -0.067 0.000 0.961 49 D HN 0.376 nan 8.370 nan 0.000 0.470 50 c N -0.038 118.312 118.600 -0.416 0.000 2.450 50 c HA -0.042 4.528 4.570 0.000 0.000 0.279 50 c C 2.966 176.916 174.090 -0.235 0.000 1.335 50 c CA -0.302 55.809 56.329 -0.363 0.000 1.749 50 c CB -0.916 41.307 42.510 -0.479 0.000 1.963 50 c HN 0.476 nan 8.230 nan 0.000 0.501 51 c N -0.006 118.439 118.600 -0.258 0.000 2.453 51 c HA -0.116 4.454 4.570 0.000 0.000 0.277 51 c C 2.651 176.677 174.090 -0.107 0.000 1.262 51 c CA 1.051 57.259 56.329 -0.201 0.000 1.718 51 c CB -1.432 40.921 42.510 -0.262 0.000 2.031 51 c HN 0.637 nan 8.230 nan 0.000 0.480 52 Y N 1.349 121.420 120.300 -0.381 0.000 2.224 52 Y HA 0.028 4.578 4.550 0.000 0.000 0.289 52 Y C 2.726 178.515 175.900 -0.185 0.000 1.146 52 Y CA 1.402 59.327 58.100 -0.293 0.000 1.182 52 Y CB -1.472 36.814 38.460 -0.291 0.000 0.983 52 Y HN 0.428 nan 8.280 nan 0.000 0.524 53 G N -0.943 107.850 108.800 -0.012 0.000 2.470 53 G HA2 -0.173 3.787 3.960 0.000 0.000 0.220 53 G HA3 -0.173 3.787 3.960 0.000 0.000 0.220 53 G C 1.950 176.816 174.900 -0.056 0.000 1.121 53 G CA 0.875 45.951 45.100 -0.041 0.000 0.766 53 G HN 0.524 nan 8.290 nan 0.000 0.553 54 G N -0.312 108.446 108.800 -0.070 0.000 2.712 54 G HA2 0.184 4.144 3.960 0.000 0.000 0.212 54 G HA3 0.184 4.144 3.960 0.000 0.000 0.212 54 G C 0.448 175.308 174.900 -0.067 0.000 1.142 54 G CA 0.001 45.060 45.100 -0.068 0.000 0.789 54 G HN 0.257 nan 8.290 nan 0.000 0.535 55 V N 2.443 122.311 119.914 -0.076 0.000 2.415 55 V HA 0.206 4.326 4.120 0.000 0.000 0.267 55 V C 0.109 176.156 176.094 -0.078 0.000 1.042 55 V CA -0.144 62.102 62.300 -0.090 0.000 1.000 55 V CB 0.640 32.381 31.823 -0.137 0.000 1.015 55 V HN 0.097 nan 8.190 nan 0.000 0.478 69 K N 1.170 121.481 120.400 -0.148 0.000 2.152 69 K HA 0.020 4.340 4.320 0.000 0.000 0.206 69 K C 1.416 178.019 176.600 0.005 0.000 1.048 69 K CA 1.659 57.952 56.287 0.010 0.000 0.933 69 K CB -0.551 31.979 32.500 0.051 0.000 0.721 69 K HN 0.291 nan 8.250 nan 0.000 0.447 70 L N 0.023 121.226 121.223 -0.034 0.000 2.616 70 L HA 0.359 4.699 4.340 0.000 0.000 0.229 70 L C 0.501 177.338 176.870 -0.054 0.000 1.110 70 L CA -0.255 54.567 54.840 -0.031 0.000 0.884 70 L CB 0.018 42.061 42.059 -0.026 0.000 1.115 70 L HN 0.132 nan 8.230 nan 0.000 0.481 71 A N 1.146 123.923 122.820 -0.071 0.000 2.440 71 A HA 0.470 4.790 4.320 0.000 0.000 0.251 71 A C -0.220 177.297 177.584 -0.113 0.000 1.089 71 A CA 0.057 52.056 52.037 -0.064 0.000 0.779 71 A CB -0.072 18.905 19.000 -0.039 0.000 1.022 71 A HN 0.204 nan 8.150 nan 0.000 0.492 72 I N 3.172 123.684 120.570 -0.097 0.000 2.362 72 I HA 0.403 4.573 4.170 0.000 0.000 0.289 72 I C -0.329 175.743 176.117 -0.076 0.000 0.994 72 I CA -0.463 60.733 61.300 -0.173 0.000 1.158 72 I CB 0.921 38.851 38.000 -0.117 0.000 1.315 72 I HN 0.782 nan 8.210 nan 0.000 0.451 73 Y N 3.456 123.799 120.300 0.071 0.000 2.732 73 Y HA 0.756 5.306 4.550 0.000 0.000 0.327 73 Y C 0.096 176.075 175.900 0.132 0.000 1.162 73 Y CA -2.019 56.123 58.100 0.070 0.000 1.238 73 Y CB 0.378 38.863 38.460 0.042 0.000 1.443 73 Y HN 0.359 nan 8.280 nan 0.000 0.584 74 S N 0.466 116.449 115.700 0.472 0.000 2.478 74 S HA 0.724 5.194 4.470 0.000 0.000 0.312 74 S C -1.516 173.313 174.600 0.383 0.000 1.094 74 S CA -0.375 58.023 58.200 0.330 0.000 1.081 74 S CB -0.115 63.173 63.200 0.146 0.000 1.007 74 S HN 0.860 nan 8.310 nan 0.000 0.475 75 Y N 1.161 121.564 120.300 0.171 0.000 2.689 75 Y HA 0.807 5.357 4.550 0.000 0.000 0.333 75 Y C -0.820 175.115 175.900 0.058 0.000 1.208 75 Y CA -0.674 57.467 58.100 0.069 0.000 1.055 75 Y CB 0.697 39.203 38.460 0.078 0.000 1.304 75 Y HN 0.743 nan 8.280 nan 0.000 0.455 76 S N 0.192 115.763 115.700 -0.215 0.000 2.643 76 S HA 0.746 5.216 4.470 0.000 0.000 0.270 76 S C -1.994 172.560 174.600 -0.077 0.000 1.166 76 S CA -0.907 57.158 58.200 -0.223 0.000 0.815 76 S CB 1.622 64.762 63.200 -0.101 0.000 1.139 76 S HN 0.607 nan 8.310 nan 0.000 0.472 77 F N 1.264 121.204 119.950 -0.017 0.000 2.443 77 F HA 0.651 5.178 4.527 0.000 0.000 0.335 77 F C 0.268 176.065 175.800 -0.006 0.000 1.104 77 F CA -0.148 57.864 58.000 0.020 0.000 1.013 77 F CB 1.940 40.951 39.000 0.018 0.000 1.136 77 F HN 0.410 nan 8.300 nan 0.000 0.470 78 Q N 2.836 122.725 119.800 0.148 0.000 2.274 78 Q HA 0.287 4.627 4.340 0.000 0.000 0.268 78 Q C -0.169 175.882 176.000 0.084 0.000 1.015 78 Q CA -0.801 55.052 55.803 0.084 0.000 0.775 78 Q CB 2.269 31.025 28.738 0.029 0.000 1.256 78 Q HN 0.732 nan 8.270 nan 0.000 0.442 79 R N 1.051 121.596 120.500 0.075 0.000 3.416 79 R HA -0.293 4.047 4.340 0.000 0.000 0.263 79 R C 0.623 176.971 176.300 0.080 0.000 1.053 79 R CA 1.004 57.139 56.100 0.059 0.000 0.705 79 R CB -1.599 28.723 30.300 0.036 0.000 1.124 79 R HN 1.193 nan 8.270 nan 0.000 0.444 80 G N -0.817 108.063 108.800 0.133 0.000 2.179 80 G HA2 -0.415 3.546 3.960 0.000 0.000 0.260 80 G HA3 -0.415 3.546 3.960 0.000 0.000 0.260 80 G C -0.175 174.881 174.900 0.260 0.000 0.977 80 G CA 0.662 45.861 45.100 0.165 0.000 0.641 80 G HN 0.801 nan 8.290 nan 0.000 0.533 81 N N -0.742 118.072 118.700 0.189 0.000 2.272 81 N HA 0.636 5.376 4.740 0.000 0.000 0.305 81 N C -0.022 175.389 175.510 -0.165 0.000 1.103 81 N CA -1.144 51.928 53.050 0.037 0.000 0.791 81 N CB 1.315 39.803 38.487 0.001 0.000 1.356 81 N HN 0.154 nan 8.380 nan 0.000 0.486 82 I N 2.239 122.607 120.570 -0.337 0.000 2.471 82 I HA 0.154 4.324 4.170 0.000 0.000 0.286 82 I C -0.511 175.449 176.117 -0.261 0.000 1.079 82 I CA -0.470 60.503 61.300 -0.545 0.000 1.398 82 I CB 0.875 38.581 38.000 -0.490 0.000 1.403 82 I HN 0.316 nan 8.210 nan 0.000 0.530 83 V N 6.223 126.025 119.914 -0.186 0.000 2.483 83 V HA 0.226 4.347 4.120 0.000 0.000 0.297 83 V C -0.180 175.892 176.094 -0.037 0.000 1.027 83 V CA -0.777 61.466 62.300 -0.095 0.000 0.855 83 V CB 1.586 33.371 31.823 -0.064 0.000 0.995 83 V HN 0.800 nan 8.190 nan 0.000 0.424 84 c N 4.662 123.223 118.600 -0.066 0.000 2.632 84 c HA 0.539 5.109 4.570 0.000 0.000 0.415 84 c C 1.539 175.616 174.090 -0.023 0.000 1.332 84 c CA 0.312 56.606 56.329 -0.059 0.000 1.874 84 c CB -0.193 42.228 42.510 -0.149 0.000 2.596 84 c HN 1.102 nan 8.230 nan 0.000 0.590 85 G N 3.667 112.480 108.800 0.022 0.000 2.514 85 G HA2 0.337 4.297 3.960 0.000 0.000 0.245 85 G HA3 0.337 4.297 3.960 0.000 0.000 0.245 85 G C 0.161 175.065 174.900 0.006 0.000 1.488 85 G CA -0.493 44.618 45.100 0.019 0.000 1.063 85 G HN 0.765 nan 8.290 nan 0.000 0.557 89 N N 0.187 118.890 118.700 0.004 0.000 2.430 89 N HA 0.641 5.381 4.740 0.000 0.000 0.298 89 N C 1.160 176.663 175.510 -0.012 0.000 1.130 89 N CA 0.548 53.594 53.050 -0.007 0.000 0.894 89 N CB 1.419 39.903 38.487 -0.004 0.000 1.209 89 N HN 0.798 nan 8.380 nan 0.000 0.503 90 G N 0.612 109.401 108.800 -0.020 0.000 2.596 90 G HA2 -0.393 3.567 3.960 0.000 0.000 0.295 90 G HA3 -0.393 3.567 3.960 0.000 0.000 0.295 90 G C 1.411 176.291 174.900 -0.032 0.000 1.240 90 G CA 0.768 45.853 45.100 -0.025 0.000 0.985 90 G HN 0.932 nan 8.290 nan 0.000 0.555 91 c N 0.414 118.993 118.600 -0.035 0.000 2.410 91 c HA 0.182 4.752 4.570 0.000 0.000 0.281 91 c C 2.943 177.008 174.090 -0.042 0.000 1.318 91 c CA 1.609 57.910 56.329 -0.047 0.000 1.776 91 c CB -1.806 40.671 42.510 -0.055 0.000 1.942 91 c HN 0.608 nan 8.230 nan 0.000 0.508 92 L N 0.939 122.155 121.223 -0.012 0.000 2.129 92 L HA -0.181 4.159 4.340 0.000 0.000 0.212 92 L C 3.329 180.183 176.870 -0.028 0.000 1.087 92 L CA 2.105 56.962 54.840 0.029 0.000 0.757 92 L CB -0.811 41.289 42.059 0.069 0.000 0.896 92 L HN 0.509 nan 8.230 nan 0.000 0.434 93 R N -0.042 120.426 120.500 -0.054 0.000 2.073 93 R HA -0.121 4.219 4.340 0.000 0.000 0.229 93 R C 2.063 178.286 176.300 -0.128 0.000 1.120 93 R CA 1.907 57.951 56.100 -0.093 0.000 0.967 93 R CB -0.425 29.834 30.300 -0.069 0.000 0.862 93 R HN 0.244 nan 8.270 nan 0.000 0.436 94 T N 1.723 116.215 114.554 -0.103 0.000 2.720 94 T HA -0.112 4.239 4.350 0.000 0.000 0.268 94 T C 1.978 176.597 174.700 -0.135 0.000 1.037 94 T CA 1.740 63.773 62.100 -0.111 0.000 1.144 94 T CB -0.173 68.640 68.868 -0.092 0.000 0.864 94 T HN 0.214 nan 8.240 nan 0.000 0.444 95 I N 0.606 121.100 120.570 -0.128 0.000 2.252 95 I HA -0.138 4.033 4.170 0.000 0.000 0.245 95 I C 2.874 178.852 176.117 -0.232 0.000 1.102 95 I CA 0.638 61.869 61.300 -0.115 0.000 1.385 95 I CB -0.433 37.532 38.000 -0.059 0.000 1.064 95 I HN 0.362 nan 8.210 nan 0.000 0.414 96 c N 1.127 119.415 118.600 -0.519 0.000 2.429 96 c HA -0.196 4.375 4.570 0.000 0.000 0.277 96 c C 2.869 176.638 174.090 -0.535 0.000 1.262 96 c CA 1.727 57.434 56.329 -1.036 0.000 1.733 96 c CB -0.787 41.043 42.510 -1.135 0.000 2.010 96 c HN 0.572 nan 8.230 nan 0.000 0.483 97 E N -0.104 119.893 120.200 -0.339 0.000 2.072 97 E HA -0.155 4.196 4.350 0.000 0.000 0.191 97 E C 2.144 178.608 176.600 -0.227 0.000 0.985 97 E CA 2.117 58.369 56.400 -0.247 0.000 0.801 97 E CB -0.654 28.939 29.700 -0.178 0.000 0.750 97 E HN 0.725 nan 8.360 nan 0.000 0.452 98 c N 1.234 119.712 118.600 -0.203 0.000 2.385 98 c HA -0.184 4.386 4.570 0.000 0.000 0.275 98 c C 2.177 176.121 174.090 -0.245 0.000 1.207 98 c CA 1.264 57.467 56.329 -0.209 0.000 1.760 98 c CB -1.044 41.359 42.510 -0.177 0.000 2.051 98 c HN 0.553 nan 8.230 nan 0.000 0.467 99 D N -0.453 119.743 120.400 -0.340 0.000 2.149 99 D HA -0.073 4.567 4.640 0.000 0.000 0.201 99 D C 2.309 178.369 176.300 -0.399 0.000 0.972 99 D CA 0.742 54.335 54.000 -0.677 0.000 0.835 99 D CB -0.518 39.975 40.800 -0.511 0.000 0.966 99 D HN 0.497 nan 8.370 nan 0.000 0.476 100 R N 0.760 121.073 120.500 -0.310 0.000 2.070 100 R HA -0.108 4.232 4.340 0.000 0.000 0.233 100 R C 2.056 178.235 176.300 -0.202 0.000 1.137 100 R CA 1.134 57.089 56.100 -0.240 0.000 0.945 100 R CB -0.381 29.778 30.300 -0.235 0.000 0.845 100 R HN -0.011 nan 8.270 nan 0.000 0.430 101 V N 1.199 120.993 119.914 -0.200 0.000 2.332 101 V HA -0.258 3.862 4.120 0.000 0.000 0.248 101 V C 2.490 178.453 176.094 -0.218 0.000 1.055 101 V CA 2.045 64.243 62.300 -0.171 0.000 1.038 101 V CB -0.743 30.990 31.823 -0.150 0.000 0.651 101 V HN 0.593 nan 8.190 nan 0.000 0.450 102 A N -0.397 122.248 122.820 -0.293 0.000 1.929 102 A HA 0.032 4.352 4.320 0.000 0.000 0.216 102 A C 2.379 179.555 177.584 -0.681 0.000 1.176 102 A CA 1.699 53.451 52.037 -0.475 0.000 0.628 102 A CB -0.595 18.080 19.000 -0.541 0.000 0.816 102 A HN 0.553 nan 8.150 nan 0.000 0.444 103 A N 0.306 122.933 122.820 -0.322 0.000 1.930 103 A HA -0.147 4.173 4.320 0.000 0.000 0.217 103 A C 1.896 179.394 177.584 -0.143 0.000 1.175 103 A CA 1.646 53.537 52.037 -0.243 0.000 0.627 103 A CB -0.527 18.464 19.000 -0.015 0.000 0.815 103 A HN 0.508 nan 8.150 nan 0.000 0.443 104 N N -0.328 118.301 118.700 -0.119 0.000 2.188 104 N HA -0.143 4.597 4.740 0.000 0.000 0.184 104 N C 1.765 177.283 175.510 0.013 0.000 1.018 104 N CA 1.363 54.402 53.050 -0.018 0.000 0.858 104 N CB -1.009 37.455 38.487 -0.038 0.000 0.989 104 N HN 0.564 nan 8.380 nan 0.000 0.426 105 c N 0.574 119.116 118.600 -0.096 0.000 2.413 105 c HA -0.104 4.466 4.570 0.000 0.000 0.276 105 c C 2.461 176.600 174.090 0.081 0.000 1.236 105 c CA 0.438 56.742 56.329 -0.042 0.000 1.735 105 c CB -1.517 40.933 42.510 -0.099 0.000 2.031 105 c HN 0.267 nan 8.230 nan 0.000 0.474 106 F N 0.584 120.512 119.950 -0.038 0.000 2.120 106 F HA -0.115 4.412 4.527 0.000 0.000 0.300 106 F C 2.516 178.340 175.800 0.038 0.000 1.095 106 F CA 1.915 59.875 58.000 -0.066 0.000 1.249 106 F CB -1.780 37.000 39.000 -0.367 0.000 0.995 106 F HN 0.520 nan 8.300 nan 0.000 0.480 107 H N 0.877 120.037 119.070 0.150 0.000 2.357 107 H HA -0.165 4.392 4.556 0.000 0.000 0.301 107 H C 2.055 177.438 175.328 0.092 0.000 1.082 107 H CA 1.748 57.859 56.048 0.106 0.000 1.342 107 H CB -0.002 29.801 29.762 0.068 0.000 1.389 107 H HN 0.479 nan 8.280 nan 0.000 0.511 108 Q N -0.184 119.608 119.800 -0.013 0.000 2.378 108 Q HA -0.020 4.321 4.340 0.000 0.000 0.205 108 Q C 0.682 176.665 176.000 -0.029 0.000 0.954 108 Q CA 1.016 56.772 55.803 -0.078 0.000 0.901 108 Q CB 0.187 28.941 28.738 0.028 0.000 0.981 108 Q HN 0.277 nan 8.270 nan 0.000 0.483 109 N N 0.911 119.639 118.700 0.047 0.000 2.234 109 N HA 0.050 4.790 4.740 0.000 0.000 0.227 109 N C 0.176 175.751 175.510 0.109 0.000 1.151 109 N CA 0.235 53.336 53.050 0.085 0.000 0.865 109 N CB 0.583 39.150 38.487 0.133 0.000 1.066 109 N HN 0.483 nan 8.380 nan 0.000 0.515 110 K N -0.098 120.343 120.400 0.068 0.000 2.442 110 K HA 0.031 4.352 4.320 0.000 0.000 0.198 110 K C 0.859 177.506 176.600 0.079 0.000 1.042 110 K CA 0.939 57.277 56.287 0.084 0.000 0.958 110 K CB -0.130 32.383 32.500 0.022 0.000 0.766 110 K HN 0.103 nan 8.250 nan 0.000 0.474 111 N N 0.715 119.447 118.700 0.053 0.000 2.412 111 N HA -0.038 4.702 4.740 0.000 0.000 0.184 111 N C 0.484 176.046 175.510 0.086 0.000 1.101 111 N CA 0.887 53.970 53.050 0.056 0.000 0.881 111 N CB 0.459 38.960 38.487 0.023 0.000 0.969 111 N HN 0.362 nan 8.380 nan 0.000 0.459 112 T N -3.079 111.544 114.554 0.115 0.000 3.092 112 T HA 0.045 4.395 4.350 0.000 0.000 0.258 112 T C 0.172 174.985 174.700 0.188 0.000 1.031 112 T CA -0.498 61.680 62.100 0.130 0.000 0.925 112 T CB -0.495 68.442 68.868 0.115 0.000 1.036 112 T HN 0.092 nan 8.240 nan 0.000 0.544 113 Y N 3.546 123.888 120.300 0.071 0.000 2.729 113 Y HA 0.308 4.858 4.550 0.000 0.000 0.331 113 Y C 0.071 176.053 175.900 0.138 0.000 1.208 113 Y CA -0.451 57.694 58.100 0.076 0.000 1.521 113 Y CB 0.139 38.566 38.460 -0.056 0.000 1.233 113 Y HN 0.169 nan 8.280 nan 0.000 0.539 114 N N 5.581 124.277 118.700 -0.007 0.000 2.483 114 N HA 0.168 4.908 4.740 0.000 0.000 0.267 114 N C 0.266 175.671 175.510 -0.175 0.000 0.998 114 N CA -0.517 52.499 53.050 -0.057 0.000 0.918 114 N CB 1.224 39.615 38.487 -0.160 0.000 1.215 114 N HN 0.722 nan 8.380 nan 0.000 0.500 115 K N 1.515 121.899 120.400 -0.027 0.000 2.293 115 K HA -0.153 4.167 4.320 0.000 0.000 0.204 115 K C 0.530 177.044 176.600 -0.143 0.000 1.045 115 K CA 1.405 57.687 56.287 -0.010 0.000 0.933 115 K CB 0.253 32.794 32.500 0.067 0.000 0.736 115 K HN 0.656 nan 8.250 nan 0.000 0.463 116 E N -0.759 119.286 120.200 -0.258 0.000 2.482 116 E HA -0.122 4.228 4.350 0.000 0.000 0.196 116 E C 0.645 177.046 176.600 -0.333 0.000 1.047 116 E CA 0.447 56.679 56.400 -0.279 0.000 0.869 116 E CB 0.150 29.656 29.700 -0.322 0.000 0.836 116 E HN 0.351 nan 8.360 nan 0.000 0.520 117 Y N 1.276 121.317 120.300 -0.432 0.000 2.490 117 Y HA 0.125 4.675 4.550 0.000 0.000 0.281 117 Y C 0.448 175.943 175.900 -0.674 0.000 1.174 117 Y CA -0.122 57.579 58.100 -0.665 0.000 1.295 117 Y CB -0.033 37.699 38.460 -1.214 0.000 1.062 117 Y HN -0.204 nan 8.280 nan 0.000 0.522 118 K N 0.162 120.346 120.400 -0.360 0.000 2.237 118 K HA 0.170 4.491 4.320 0.000 0.000 0.270 118 K C -0.425 175.975 176.600 -0.335 0.000 1.015 118 K CA -0.392 55.591 56.287 -0.506 0.000 0.949 118 K CB 0.253 32.312 32.500 -0.735 0.000 0.976 118 K HN 0.036 nan 8.250 nan 0.000 0.472 119 F N -0.651 119.318 119.950 0.031 0.000 3.074 119 F HA -0.247 4.280 4.527 0.000 0.000 0.287 119 F C -0.119 175.683 175.800 0.004 0.000 0.932 119 F CA -0.061 57.954 58.000 0.024 0.000 0.995 119 F CB -2.195 36.815 39.000 0.016 0.000 0.966 119 F HN 0.391 nan 8.300 nan 0.000 0.721 120 L N 0.522 121.797 121.223 0.086 0.000 2.461 120 L HA 0.317 4.658 4.340 0.000 0.000 0.272 120 L C 1.141 178.052 176.870 0.069 0.000 1.197 120 L CA 0.158 55.030 54.840 0.053 0.000 0.836 120 L CB 0.882 42.937 42.059 -0.006 0.000 1.105 120 L HN 0.440 nan 8.230 nan 0.000 0.477 121 S N 0.783 116.513 115.700 0.051 0.000 2.632 121 S HA 0.342 4.813 4.470 0.000 0.000 0.271 121 S C 0.257 174.872 174.600 0.026 0.000 1.260 121 S CA -0.711 57.516 58.200 0.045 0.000 1.010 121 S CB 1.608 64.827 63.200 0.033 0.000 0.965 121 S HN 0.731 nan 8.310 nan 0.000 0.534 125 K N 1.103 121.504 120.400 0.001 0.000 2.426 125 K HA 0.395 4.715 4.320 0.000 0.000 0.193 125 K C 0.214 176.804 176.600 -0.016 0.000 1.028 125 K CA 0.497 56.783 56.287 -0.002 0.000 1.047 125 K CB -0.072 32.429 32.500 0.002 0.000 0.821 125 K HN 0.549 nan 8.250 nan 0.000 0.513 126 c N 1.104 119.691 118.600 -0.021 0.000 2.624 126 c HA 0.339 4.909 4.570 0.000 0.000 0.263 126 c C 1.073 175.154 174.090 -0.015 0.000 1.587 126 c CA -0.607 55.702 56.329 -0.033 0.000 1.718 126 c CB -0.804 41.663 42.510 -0.073 0.000 3.050 126 c HN 0.171 nan 8.230 nan 0.000 0.517 127 R N 0.852 121.350 120.500 -0.003 0.000 2.391 127 R HA 0.183 4.523 4.340 0.000 0.000 0.249 127 R C 0.573 176.880 176.300 0.012 0.000 0.957 127 R CA 0.208 56.312 56.100 0.006 0.000 1.093 127 R CB -0.451 29.854 30.300 0.007 0.000 1.156 127 R HN 0.606 nan 8.270 nan 0.000 0.526 128 Q N 0.251 120.058 119.800 0.013 0.000 2.368 128 Q HA 0.212 4.552 4.340 0.000 0.000 0.237 128 Q C -0.104 175.915 176.000 0.032 0.000 0.987 128 Q CA -0.148 55.666 55.803 0.018 0.000 0.896 128 Q CB 0.589 29.334 28.738 0.012 0.000 1.241 128 Q HN -0.079 nan 8.270 nan 0.000 0.485 129 R N 0.950 121.469 120.500 0.031 0.000 2.484 129 R HA 0.120 4.460 4.340 0.000 0.000 0.293 129 R C -0.410 175.928 176.300 0.062 0.000 1.023 129 R CA -0.009 56.117 56.100 0.043 0.000 1.037 129 R CB 0.114 30.434 30.300 0.033 0.000 0.951 129 R HN 0.591 nan 8.270 nan 0.000 0.418 130 S N 2.548 118.310 115.700 0.103 0.000 2.537 130 S HA -0.045 4.425 4.470 0.000 0.000 0.286 130 S C 0.502 175.191 174.600 0.147 0.000 1.299 130 S CA -0.271 58.037 58.200 0.180 0.000 1.067 130 S CB 0.630 63.990 63.200 0.266 0.000 0.864 130 S HN 0.489 nan 8.310 nan 0.000 0.494 131 E N 1.852 122.081 120.200 0.048 0.000 2.467 131 E HA -0.104 4.246 4.350 0.000 0.000 0.264 131 E C 0.165 176.885 176.600 0.200 0.000 1.020 131 E CA 0.068 56.400 56.400 -0.112 0.000 0.945 131 E CB 0.433 29.715 29.700 -0.697 0.000 0.942 131 E HN 0.603 nan 8.360 nan 0.000 0.449 132 Q N 3.146 123.050 119.800 0.175 0.000 2.288 132 Q HA 0.162 4.502 4.340 0.000 0.000 0.254 132 Q C -0.769 175.425 176.000 0.322 0.000 0.932 132 Q CA -0.919 55.015 55.803 0.218 0.000 0.902 132 Q CB 0.845 29.646 28.738 0.105 0.000 1.203 132 Q HN 0.668 nan 8.270 nan 0.000 0.415 133 c N 0.000 118.703 118.600 0.171 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.341 56.329 0.020 0.000 1.963 133 c CB 0.000 42.426 42.510 -0.140 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568