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 1bz9_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQKTPQIQV YSRHPPENGK PNILNcYVTQ FHPPHIEIQM LKNGKKIPKV DATA SEQUENCE EMSDMSFSKD WSFYILAHTE FTPTETDTYA cRVKHDSMAE PKTVYWDRDM 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 0.000 176.308 176.300 0.013 0.000 1.140 0 M CA 0.000 55.301 55.300 0.001 0.000 0.988 0 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 1 I N 2.054 122.636 120.570 0.019 0.000 3.702 1 I HA 0.197 4.371 4.170 0.007 0.000 0.305 1 I C -0.180 175.989 176.117 0.087 0.000 1.346 1 I CA 0.464 61.776 61.300 0.020 0.000 1.258 1 I CB -1.127 36.860 38.000 -0.022 0.000 1.121 1 I HN 0.121 nan 8.210 nan 0.000 0.437 2 Q N 2.293 122.150 119.800 0.095 0.000 2.293 2 Q HA 0.429 4.773 4.340 0.007 0.000 0.251 2 Q C -0.547 175.569 176.000 0.194 0.000 0.930 2 Q CA -0.017 55.881 55.803 0.159 0.000 0.893 2 Q CB 2.001 30.781 28.738 0.071 0.000 1.215 2 Q HN 0.402 nan 8.270 nan 0.000 0.425 3 K N 1.200 121.787 120.400 0.311 0.000 2.443 3 K HA 0.298 4.622 4.320 0.007 0.000 0.252 3 K C -0.870 175.920 176.600 0.316 0.000 0.933 3 K CA -0.427 56.023 56.287 0.271 0.000 0.792 3 K CB 1.513 34.171 32.500 0.263 0.000 1.185 3 K HN 0.739 nan 8.250 nan 0.000 0.425 4 T N 1.905 116.593 114.554 0.223 0.000 2.779 4 T HA 0.268 4.622 4.350 0.007 0.000 0.296 4 T C -2.145 172.658 174.700 0.171 0.000 0.938 4 T CA -1.560 60.660 62.100 0.198 0.000 1.119 4 T CB 0.589 69.537 68.868 0.133 0.000 0.891 4 T HN 0.322 nan 8.240 nan 0.000 0.526 5 P HA 0.047 nan 4.420 nan 0.000 0.266 5 P C -0.633 176.724 177.300 0.095 0.000 1.193 5 P CA -0.071 63.113 63.100 0.141 0.000 0.770 5 P CB 0.509 32.191 31.700 -0.031 0.000 0.836 6 Q N 2.256 122.109 119.800 0.089 0.000 2.322 6 Q HA 0.517 4.861 4.340 0.007 0.000 0.265 6 Q C 0.002 176.027 176.000 0.042 0.000 0.985 6 Q CA -0.528 55.307 55.803 0.054 0.000 0.849 6 Q CB 1.808 30.566 28.738 0.035 0.000 1.274 6 Q HN 0.470 nan 8.270 nan 0.000 0.449 7 I N 1.374 121.982 120.570 0.063 0.000 2.493 7 I HA 0.369 4.543 4.170 0.007 0.000 0.298 7 I C 0.076 176.279 176.117 0.143 0.000 0.998 7 I CA -0.706 60.645 61.300 0.085 0.000 1.137 7 I CB 1.572 39.610 38.000 0.063 0.000 1.310 7 I HN 0.234 nan 8.210 nan 0.000 0.445 8 Q N 4.923 124.860 119.800 0.228 0.000 2.294 8 Q HA 0.437 4.781 4.340 0.007 0.000 0.264 8 Q C -1.447 174.788 176.000 0.393 0.000 0.992 8 Q CA -0.554 55.458 55.803 0.349 0.000 0.747 8 Q CB 3.224 32.237 28.738 0.458 0.000 1.262 8 Q HN 0.439 nan 8.270 nan 0.000 0.452 9 V N 4.514 124.609 119.914 0.301 0.000 2.394 9 V HA 0.568 4.692 4.120 0.007 0.000 0.282 9 V C -0.821 175.502 176.094 0.382 0.000 1.031 9 V CA -0.456 61.944 62.300 0.166 0.000 0.881 9 V CB 0.227 32.134 31.823 0.140 0.000 0.982 9 V HN 0.684 nan 8.190 nan 0.000 0.451 10 Y N 1.669 122.046 120.300 0.128 0.000 2.641 10 Y HA 0.722 5.276 4.550 0.006 0.000 0.333 10 Y C -0.269 175.601 175.900 -0.050 0.000 1.174 10 Y CA -1.231 56.984 58.100 0.192 0.000 1.057 10 Y CB 0.907 39.458 38.460 0.151 0.000 1.322 10 Y HN 0.549 nan 8.280 nan 0.000 0.457 11 S N 1.304 117.100 115.700 0.160 0.000 2.646 11 S HA 0.415 4.889 4.470 0.007 0.000 0.276 11 S C 0.802 175.452 174.600 0.084 0.000 1.222 11 S CA -0.566 57.624 58.200 -0.017 0.000 1.014 11 S CB 2.036 65.328 63.200 0.154 0.000 0.991 11 S HN 1.012 nan 8.310 nan 0.000 0.533 12 R N 0.427 120.881 120.500 -0.077 0.000 2.115 12 R HA -0.016 4.328 4.340 0.007 0.000 0.230 12 R C 0.004 176.067 176.300 -0.396 0.000 1.111 12 R CA 1.027 56.977 56.100 -0.251 0.000 0.976 12 R CB -0.085 29.947 30.300 -0.447 0.000 0.870 12 R HN 0.774 nan 8.270 nan 0.000 0.445 13 H N -0.312 118.813 119.070 0.092 0.000 2.797 13 H HA 0.336 4.896 4.556 0.007 0.000 0.372 13 H C -2.449 172.952 175.328 0.121 0.000 1.168 13 H CA -2.749 53.347 56.048 0.080 0.000 1.163 13 H CB 1.576 31.364 29.762 0.043 0.000 1.778 13 H HN 0.061 nan 8.280 nan 0.000 0.551 14 P HA 0.045 nan 4.420 nan 0.000 0.267 14 P C -2.383 175.039 177.300 0.204 0.000 1.205 14 P CA -0.978 62.245 63.100 0.207 0.000 0.765 14 P CB -0.104 31.682 31.700 0.144 0.000 0.828 15 P HA 0.112 nan 4.420 nan 0.000 0.268 15 P C -0.443 176.943 177.300 0.143 0.000 1.205 15 P CA 0.427 63.672 63.100 0.241 0.000 0.771 15 P CB 1.126 33.135 31.700 0.515 0.000 0.858 16 E N 2.328 122.572 120.200 0.073 0.000 2.317 16 E HA 0.161 4.515 4.350 0.007 0.000 0.270 16 E C -0.922 175.686 176.600 0.014 0.000 0.899 16 E CA -0.726 55.700 56.400 0.043 0.000 0.814 16 E CB 0.685 30.396 29.700 0.018 0.000 1.296 16 E HN 0.309 nan 8.360 nan 0.000 0.404 17 N N 2.162 120.886 118.700 0.039 0.000 2.301 17 N HA 0.111 4.855 4.740 0.007 0.000 0.267 17 N C 0.959 176.467 175.510 -0.004 0.000 1.304 17 N CA 1.787 54.854 53.050 0.029 0.000 0.851 17 N CB 0.575 39.093 38.487 0.053 0.000 1.070 17 N HN 0.852 nan 8.380 nan 0.000 0.483 18 G N 0.914 109.696 108.800 -0.031 0.000 2.258 18 G HA2 -0.289 3.675 3.960 0.007 0.000 0.233 18 G HA3 -0.289 3.675 3.960 0.007 0.000 0.233 18 G C 0.165 175.026 174.900 -0.064 0.000 1.006 18 G CA -0.218 44.860 45.100 -0.036 0.000 0.620 18 G HN 0.576 nan 8.290 nan 0.000 0.511 19 K N 2.015 122.367 120.400 -0.081 0.000 2.285 19 K HA 0.439 4.763 4.320 0.007 0.000 0.286 19 K C -2.331 174.178 176.600 -0.152 0.000 1.072 19 K CA -1.863 54.369 56.287 -0.092 0.000 0.913 19 K CB 1.035 33.492 32.500 -0.071 0.000 1.067 19 K HN 0.080 nan 8.250 nan 0.000 0.479 20 P HA -0.003 nan 4.420 nan 0.000 0.267 20 P C -0.424 176.788 177.300 -0.147 0.000 1.201 20 P CA 0.198 63.207 63.100 -0.152 0.000 0.775 20 P CB 0.554 32.206 31.700 -0.080 0.000 0.854 21 N N 1.122 119.725 118.700 -0.162 0.000 3.449 21 N HA 0.467 5.211 4.740 0.007 0.000 0.312 21 N C -1.834 173.739 175.510 0.104 0.000 1.582 21 N CA -0.443 52.596 53.050 -0.018 0.000 0.850 21 N CB 0.950 39.357 38.487 -0.133 0.000 1.822 21 N HN 0.139 nan 8.380 nan 0.000 0.577 22 I N 1.796 122.477 120.570 0.185 0.000 2.534 22 I HA 0.320 4.494 4.170 0.007 0.000 0.288 22 I C -0.955 175.132 176.117 -0.050 0.000 1.077 22 I CA -0.795 60.570 61.300 0.110 0.000 1.051 22 I CB 2.250 40.260 38.000 0.016 0.000 1.234 22 I HN 0.381 nan 8.210 nan 0.000 0.425 23 L N 7.918 128.932 121.223 -0.348 0.000 2.292 23 L HA 0.476 4.820 4.340 0.007 0.000 0.284 23 L C -0.485 176.076 176.870 -0.515 0.000 1.065 23 L CA 0.135 54.450 54.840 -0.875 0.000 0.806 23 L CB 0.650 41.805 42.059 -1.507 0.000 1.175 23 L HN 0.474 nan 8.230 nan 0.000 0.431 24 N N 3.334 121.679 118.700 -0.592 0.000 2.370 24 N HA 0.394 5.138 4.740 0.007 0.000 0.303 24 N C -1.456 173.723 175.510 -0.552 0.000 1.103 24 N CA -0.350 52.361 53.050 -0.566 0.000 0.848 24 N CB 1.927 39.887 38.487 -0.878 0.000 1.235 24 N HN 0.592 nan 8.380 nan 0.000 0.496 25 c N 3.301 121.737 118.600 -0.274 0.000 2.534 25 c HA 0.295 4.869 4.570 0.007 0.000 0.309 25 c C -0.824 173.324 174.090 0.096 0.000 1.072 25 c CA -0.711 55.557 56.329 -0.101 0.000 1.441 25 c CB -1.525 40.938 42.510 -0.078 0.000 1.906 25 c HN 0.655 nan 8.230 nan 0.000 0.429 26 Y N 6.023 126.355 120.300 0.054 0.000 2.650 26 Y HA 0.511 5.065 4.550 0.006 0.000 0.343 26 Y C -0.040 175.977 175.900 0.195 0.000 1.078 26 Y CA -0.172 58.041 58.100 0.188 0.000 1.356 26 Y CB 0.323 38.993 38.460 0.350 0.000 1.204 26 Y HN 0.498 nan 8.280 nan 0.000 0.508 27 V N 5.901 125.863 119.914 0.081 0.000 2.498 27 V HA 0.423 4.547 4.120 0.007 0.000 0.279 27 V C 0.435 176.556 176.094 0.045 0.000 1.048 27 V CA -0.008 62.331 62.300 0.064 0.000 0.967 27 V CB 1.274 33.147 31.823 0.084 0.000 0.988 27 V HN 0.793 nan 8.190 nan 0.000 0.473 28 T N 2.446 117.014 114.554 0.023 0.000 2.812 28 T HA 0.448 4.802 4.350 0.007 0.000 0.294 28 T C -0.437 174.312 174.700 0.081 0.000 1.159 28 T CA -0.337 61.727 62.100 -0.060 0.000 1.008 28 T CB 1.572 70.194 68.868 -0.409 0.000 1.289 28 T HN 0.638 nan 8.240 nan 0.000 0.514 29 Q N -0.011 119.784 119.800 -0.008 0.000 2.475 29 Q HA -0.149 4.195 4.340 0.007 0.000 0.280 29 Q C -0.983 175.113 176.000 0.160 0.000 1.234 29 Q CA 0.923 56.759 55.803 0.054 0.000 0.873 29 Q CB -1.791 26.989 28.738 0.070 0.000 1.256 29 Q HN 0.473 nan 8.270 nan 0.000 0.475 30 F N -2.870 117.150 119.950 0.118 0.000 2.579 30 F HA 0.911 5.442 4.527 0.007 0.000 0.324 30 F C -0.149 175.821 175.800 0.283 0.000 1.058 30 F CA -1.098 56.950 58.000 0.081 0.000 0.944 30 F CB 1.745 40.584 39.000 -0.269 0.000 1.245 30 F HN 0.023 nan 8.300 nan 0.000 0.477 31 H N 0.610 119.987 119.070 0.513 0.000 3.129 31 H HA 0.349 4.909 4.556 0.007 0.000 0.342 31 H C -3.188 172.446 175.328 0.510 0.000 1.092 31 H CA -1.727 54.602 56.048 0.469 0.000 1.310 31 H CB 2.976 32.938 29.762 0.333 0.000 1.932 31 H HN 0.387 nan 8.280 nan 0.000 0.507 32 P HA 0.070 nan 4.420 nan 0.000 0.271 32 P C -2.030 175.236 177.300 -0.055 0.000 1.244 32 P CA -1.039 62.082 63.100 0.035 0.000 0.793 32 P CB 0.457 32.213 31.700 0.093 0.000 0.984 33 P HA -0.135 nan 4.420 nan 0.000 0.239 33 P C 0.056 177.276 177.300 -0.134 0.000 1.184 33 P CA 1.279 63.936 63.100 -0.739 0.000 0.760 33 P CB -0.111 30.767 31.700 -1.369 0.000 0.884 34 H N 0.510 119.556 119.070 -0.040 0.000 2.594 34 H HA 0.470 5.029 4.556 0.006 0.000 0.304 34 H C -0.583 174.786 175.328 0.068 0.000 1.068 34 H CA -0.366 55.677 56.048 -0.008 0.000 1.308 34 H CB 0.562 30.306 29.762 -0.028 0.000 1.409 34 H HN 0.046 nan 8.280 nan 0.000 0.460 35 I N 3.458 123.787 120.570 -0.403 0.000 3.279 35 I HA 0.286 4.460 4.170 0.007 0.000 0.315 35 I C -1.161 174.732 176.117 -0.374 0.000 1.187 35 I CA -0.680 60.413 61.300 -0.344 0.000 0.953 35 I CB 2.635 40.161 38.000 -0.789 0.000 1.279 35 I HN 0.578 nan 8.210 nan 0.000 0.465 36 E N 4.449 124.503 120.200 -0.243 0.000 2.302 36 E HA 0.453 4.807 4.350 0.007 0.000 0.263 36 E C -1.566 174.944 176.600 -0.150 0.000 0.897 36 E CA -0.383 55.912 56.400 -0.176 0.000 0.809 36 E CB 2.325 31.968 29.700 -0.095 0.000 1.270 36 E HN 0.334 nan 8.360 nan 0.000 0.410 37 I N 2.768 123.251 120.570 -0.144 0.000 2.378 37 I HA 0.218 4.392 4.170 0.007 0.000 0.291 37 I C -0.137 175.922 176.117 -0.097 0.000 0.992 37 I CA -0.471 60.757 61.300 -0.120 0.000 1.154 37 I CB 1.424 39.354 38.000 -0.117 0.000 1.315 37 I HN 0.255 nan 8.210 nan 0.000 0.448 38 Q N 6.666 126.415 119.800 -0.086 0.000 2.333 38 Q HA 0.574 4.918 4.340 0.007 0.000 0.267 38 Q C -1.044 174.906 176.000 -0.084 0.000 1.012 38 Q CA -0.877 54.881 55.803 -0.076 0.000 0.824 38 Q CB 2.865 31.566 28.738 -0.062 0.000 1.290 38 Q HN 0.484 nan 8.270 nan 0.000 0.449 39 M N 3.742 123.293 119.600 -0.082 0.000 2.180 39 M HA 0.458 4.942 4.480 0.007 0.000 0.350 39 M C -0.649 175.617 176.300 -0.056 0.000 1.125 39 M CA -0.232 55.017 55.300 -0.085 0.000 1.031 39 M CB 0.637 33.182 32.600 -0.093 0.000 1.623 39 M HN 0.512 nan 8.290 nan 0.000 0.451 40 L N 2.386 123.571 121.223 -0.063 0.000 2.286 40 L HA 0.707 5.050 4.340 0.007 0.000 0.265 40 L C -0.114 176.739 176.870 -0.027 0.000 1.012 40 L CA -0.873 53.935 54.840 -0.052 0.000 0.818 40 L CB 1.932 43.937 42.059 -0.091 0.000 1.337 40 L HN 0.586 nan 8.230 nan 0.000 0.438 41 K N 1.209 121.565 120.400 -0.073 0.000 2.619 41 K HA 0.244 4.568 4.320 0.007 0.000 0.251 41 K C -0.864 175.641 176.600 -0.159 0.000 0.987 41 K CA -0.494 55.651 56.287 -0.236 0.000 0.844 41 K CB 1.019 33.413 32.500 -0.177 0.000 1.237 41 K HN 0.689 nan 8.250 nan 0.000 0.447 42 N N 2.536 121.145 118.700 -0.152 0.000 2.693 42 N HA -0.218 4.526 4.740 0.007 0.000 0.249 42 N C 0.506 176.011 175.510 -0.008 0.000 1.119 42 N CA 1.850 54.868 53.050 -0.054 0.000 0.717 42 N CB -1.235 37.216 38.487 -0.061 0.000 1.071 42 N HN 1.127 nan 8.380 nan 0.000 0.555 43 G N -1.127 107.675 108.800 0.003 0.000 2.141 43 G HA2 -0.331 3.633 3.960 0.007 0.000 0.242 43 G HA3 -0.331 3.633 3.960 0.007 0.000 0.242 43 G C -0.124 174.775 174.900 -0.002 0.000 0.982 43 G CA 0.596 45.706 45.100 0.018 0.000 0.662 43 G HN 0.578 nan 8.290 nan 0.000 0.527 44 K N 0.624 121.013 120.400 -0.017 0.000 2.292 44 K HA 0.413 4.737 4.320 0.007 0.000 0.257 44 K C 0.389 176.980 176.600 -0.016 0.000 0.940 44 K CA -0.904 55.375 56.287 -0.012 0.000 0.811 44 K CB 0.926 33.421 32.500 -0.009 0.000 1.120 44 K HN 0.120 nan 8.250 nan 0.000 0.428 45 K N 5.836 126.227 120.400 -0.015 0.000 2.436 45 K HA 0.023 4.347 4.320 0.007 0.000 0.282 45 K C -0.373 176.221 176.600 -0.010 0.000 1.044 45 K CA 0.036 56.312 56.287 -0.019 0.000 1.028 45 K CB 0.191 32.678 32.500 -0.020 0.000 0.919 45 K HN 0.564 nan 8.250 nan 0.000 0.474 46 I N 8.930 129.495 120.570 -0.007 0.000 2.517 46 I HA -0.002 4.172 4.170 0.007 0.000 0.285 46 I C -0.849 175.261 176.117 -0.011 0.000 1.106 46 I CA -1.640 59.664 61.300 0.007 0.000 1.402 46 I CB 0.991 39.004 38.000 0.021 0.000 1.399 46 I HN 0.657 nan 8.210 nan 0.000 0.535 47 P HA -0.218 nan 4.420 nan 0.000 0.214 47 P C 0.397 177.682 177.300 -0.024 0.000 1.169 47 P CA 1.445 64.537 63.100 -0.013 0.000 0.908 47 P CB 0.231 31.928 31.700 -0.004 0.000 0.791 48 K N 0.576 120.962 120.400 -0.024 0.000 2.299 48 K HA 0.390 4.714 4.320 0.007 0.000 0.268 48 K C -1.314 175.246 176.600 -0.066 0.000 1.075 48 K CA -0.444 55.819 56.287 -0.040 0.000 0.936 48 K CB 0.606 33.089 32.500 -0.029 0.000 1.228 48 K HN -0.199 nan 8.250 nan 0.000 0.454 49 V N 4.918 124.776 119.914 -0.094 0.000 2.357 49 V HA 0.212 4.336 4.120 0.007 0.000 0.284 49 V C -0.364 175.608 176.094 -0.203 0.000 1.018 49 V CA -0.821 61.392 62.300 -0.145 0.000 0.841 49 V CB 1.432 33.180 31.823 -0.125 0.000 0.991 49 V HN 0.717 nan 8.190 nan 0.000 0.437 50 E N 5.843 125.835 120.200 -0.347 0.000 2.200 50 E HA 0.481 4.835 4.350 0.007 0.000 0.283 50 E C -0.753 175.498 176.600 -0.583 0.000 1.015 50 E CA -0.310 55.827 56.400 -0.438 0.000 0.819 50 E CB 1.755 31.186 29.700 -0.448 0.000 1.081 50 E HN 0.533 nan 8.360 nan 0.000 0.397 51 M N 1.529 120.981 119.600 -0.247 0.000 2.472 51 M HA 0.239 4.723 4.480 0.007 0.000 0.331 51 M C 0.428 176.747 176.300 0.030 0.000 1.170 51 M CA -0.762 54.477 55.300 -0.102 0.000 1.009 51 M CB 1.843 34.403 32.600 -0.066 0.000 1.672 51 M HN 0.429 nan 8.290 nan 0.000 0.453 52 S N 0.353 116.127 115.700 0.123 0.000 2.645 52 S HA 0.323 4.797 4.470 0.007 0.000 0.266 52 S C -0.409 174.233 174.600 0.070 0.000 1.258 52 S CA -0.949 57.330 58.200 0.131 0.000 0.990 52 S CB 0.724 64.020 63.200 0.160 0.000 0.967 52 S HN 0.561 nan 8.310 nan 0.000 0.556 53 D N 0.934 121.365 120.400 0.051 0.000 2.362 53 D HA 0.173 4.817 4.640 0.007 0.000 0.242 53 D C 0.143 176.446 176.300 0.004 0.000 1.132 53 D CA 0.004 54.020 54.000 0.026 0.000 0.907 53 D CB 0.262 41.074 40.800 0.020 0.000 1.195 53 D HN 0.377 nan 8.370 nan 0.000 0.429 54 M N 1.190 120.800 119.600 0.016 0.000 2.227 54 M HA 0.094 4.578 4.480 0.007 0.000 0.349 54 M C -0.182 176.117 176.300 -0.001 0.000 1.443 54 M CA 0.462 55.780 55.300 0.031 0.000 1.110 54 M CB -0.036 32.610 32.600 0.077 0.000 1.773 54 M HN 0.140 nan 8.290 nan 0.000 0.463 55 S N 3.924 119.515 115.700 -0.182 0.000 2.595 55 S HA 0.849 5.323 4.470 0.007 0.000 0.281 55 S C -0.871 173.478 174.600 -0.418 0.000 1.117 55 S CA -0.710 57.278 58.200 -0.353 0.000 0.873 55 S CB 2.081 64.913 63.200 -0.614 0.000 1.108 55 S HN 0.528 nan 8.310 nan 0.000 0.477 56 F N -0.019 119.716 119.950 -0.359 0.000 2.603 56 F HA 0.906 5.436 4.527 0.005 0.000 0.317 56 F C 0.023 175.768 175.800 -0.092 0.000 1.066 56 F CA -0.908 56.842 58.000 -0.418 0.000 0.941 56 F CB 0.815 39.234 39.000 -0.969 0.000 1.291 56 F HN 0.585 nan 8.300 nan 0.000 0.472 57 S N 0.618 116.447 115.700 0.214 0.000 2.748 57 S HA 0.368 4.842 4.470 0.007 0.000 0.299 57 S C 0.735 175.336 174.600 0.002 0.000 1.119 57 S CA -0.366 57.870 58.200 0.061 0.000 0.997 57 S CB 1.261 64.482 63.200 0.034 0.000 1.223 57 S HN 0.896 nan 8.310 nan 0.000 0.541 58 K N 0.355 120.678 120.400 -0.128 0.000 2.218 58 K HA -0.155 4.169 4.320 0.007 0.000 0.205 58 K C 0.421 176.795 176.600 -0.377 0.000 1.046 58 K CA 1.851 57.986 56.287 -0.254 0.000 0.933 58 K CB -0.876 31.510 32.500 -0.189 0.000 0.728 58 K HN 0.718 nan 8.250 nan 0.000 0.454 59 D N -0.964 119.310 120.400 -0.210 0.000 2.370 59 D HA -0.054 4.590 4.640 0.007 0.000 0.230 59 D C -0.295 175.987 176.300 -0.029 0.000 1.143 59 D CA -0.419 53.489 54.000 -0.153 0.000 0.834 59 D CB -0.651 40.132 40.800 -0.028 0.000 0.944 59 D HN 0.530 nan 8.370 nan 0.000 0.504 60 W N -0.075 121.215 121.300 -0.018 0.000 2.076 60 W HA -0.322 4.340 4.660 0.002 0.000 0.252 60 W C 0.554 176.879 176.519 -0.323 0.000 1.003 60 W CA 0.638 57.817 57.345 -0.276 0.000 0.468 60 W CB -2.180 27.128 29.460 -0.253 0.000 2.014 60 W HN 0.244 nan 8.180 nan 0.000 1.377 61 S N 0.722 116.449 115.700 0.045 0.000 2.580 61 S HA 0.609 5.083 4.470 0.007 0.000 0.274 61 S C -0.217 174.252 174.600 -0.219 0.000 1.329 61 S CA -0.670 57.541 58.200 0.019 0.000 1.036 61 S CB 0.874 64.121 63.200 0.078 0.000 0.919 61 S HN 0.064 nan 8.310 nan 0.000 0.515 62 F N 1.341 121.139 119.950 -0.253 0.000 2.380 62 F HA 0.630 5.161 4.527 0.007 0.000 0.321 62 F C 0.166 175.548 175.800 -0.696 0.000 1.103 62 F CA -0.676 57.031 58.000 -0.488 0.000 1.067 62 F CB 0.901 39.439 39.000 -0.771 0.000 1.265 62 F HN 0.778 nan 8.300 nan 0.000 0.517 63 Y N -0.176 119.949 120.300 -0.292 0.000 2.571 63 Y HA 0.817 5.370 4.550 0.006 0.000 0.341 63 Y C -1.656 174.310 175.900 0.111 0.000 1.076 63 Y CA -1.789 56.219 58.100 -0.153 0.000 1.029 63 Y CB 1.404 39.801 38.460 -0.104 0.000 1.308 63 Y HN 0.622 nan 8.280 nan 0.000 0.461 64 I N 2.576 123.354 120.570 0.346 0.000 2.841 64 I HA 0.498 4.672 4.170 0.007 0.000 0.298 64 I C -2.157 174.181 176.117 0.367 0.000 1.304 64 I CA -1.200 60.275 61.300 0.293 0.000 1.019 64 I CB 2.422 40.581 38.000 0.264 0.000 1.282 64 I HN 0.807 nan 8.210 nan 0.000 0.432 65 L N 6.873 128.292 121.223 0.327 0.000 2.316 65 L HA 0.805 5.149 4.340 0.007 0.000 0.280 65 L C -0.644 176.376 176.870 0.250 0.000 1.006 65 L CA -0.013 55.024 54.840 0.328 0.000 0.836 65 L CB 1.238 43.469 42.059 0.286 0.000 1.221 65 L HN 0.591 nan 8.230 nan 0.000 0.418 66 A N 4.071 126.976 122.820 0.142 0.000 2.292 66 A HA 0.723 5.047 4.320 0.007 0.000 0.319 66 A C -0.953 176.635 177.584 0.008 0.000 1.206 66 A CA -0.285 51.759 52.037 0.012 0.000 0.835 66 A CB 0.052 19.021 19.000 -0.052 0.000 1.164 66 A HN 0.963 nan 8.150 nan 0.000 0.505 67 H N -0.907 118.105 119.070 -0.097 0.000 2.949 67 H HA 0.920 5.480 4.556 0.006 0.000 0.356 67 H C -0.442 174.815 175.328 -0.118 0.000 1.212 67 H CA -0.493 55.469 56.048 -0.143 0.000 1.136 67 H CB 1.929 31.616 29.762 -0.126 0.000 1.869 67 H HN 0.570 nan 8.280 nan 0.000 0.556 68 T N -0.204 114.322 114.554 -0.047 0.000 2.786 68 T HA 0.176 4.530 4.350 0.007 0.000 0.316 68 T C -1.624 173.074 174.700 -0.004 0.000 1.503 68 T CA -0.982 61.084 62.100 -0.057 0.000 1.019 68 T CB 1.407 70.221 68.868 -0.090 0.000 1.415 68 T HN 0.711 nan 8.240 nan 0.000 0.496 69 E N 2.131 122.348 120.200 0.028 0.000 2.259 69 E HA 0.509 4.863 4.350 0.007 0.000 0.281 69 E C -0.821 175.845 176.600 0.110 0.000 1.027 69 E CA -0.275 56.162 56.400 0.063 0.000 0.838 69 E CB 0.977 30.701 29.700 0.039 0.000 1.066 69 E HN 0.474 nan 8.360 nan 0.000 0.401 70 F N -1.038 118.792 119.950 -0.200 0.000 2.645 70 F HA 0.529 5.060 4.527 0.007 0.000 0.310 70 F C -1.112 174.538 175.800 -0.249 0.000 1.102 70 F CA -1.181 56.641 58.000 -0.296 0.000 0.952 70 F CB 1.651 40.249 39.000 -0.669 0.000 1.326 70 F HN 0.024 nan 8.300 nan 0.000 0.456 71 T N 4.404 118.652 114.554 -0.510 0.000 2.991 71 T HA 0.380 4.734 4.350 0.007 0.000 0.347 71 T C -2.912 171.521 174.700 -0.444 0.000 1.122 71 T CA -1.138 60.669 62.100 -0.488 0.000 1.062 71 T CB 1.078 69.848 68.868 -0.164 0.000 1.043 71 T HN 0.465 nan 8.240 nan 0.000 0.491 72 P HA 0.173 nan 4.420 nan 0.000 0.267 72 P C -0.138 177.209 177.300 0.079 0.000 1.209 72 P CA 0.051 63.036 63.100 -0.192 0.000 0.763 72 P CB 0.582 32.183 31.700 -0.164 0.000 0.816 73 T N -0.956 113.746 114.554 0.245 0.000 2.864 73 T HA 0.324 4.678 4.350 0.007 0.000 0.289 73 T C 0.897 175.723 174.700 0.210 0.000 1.082 73 T CA -0.691 61.515 62.100 0.176 0.000 1.009 73 T CB 1.651 70.606 68.868 0.144 0.000 1.234 73 T HN 0.284 nan 8.240 nan 0.000 0.526 74 E N -0.133 120.149 120.200 0.137 0.000 2.230 74 E HA -0.002 4.352 4.350 0.007 0.000 0.192 74 E C 1.632 178.298 176.600 0.109 0.000 0.987 74 E CA 0.830 57.300 56.400 0.116 0.000 0.841 74 E CB -0.028 29.715 29.700 0.072 0.000 0.783 74 E HN 0.652 nan 8.360 nan 0.000 0.481 75 T N 1.008 115.622 114.554 0.101 0.000 2.852 75 T HA -0.043 4.311 4.350 0.007 0.000 0.256 75 T C 0.426 175.174 174.700 0.080 0.000 1.038 75 T CA 0.557 62.702 62.100 0.075 0.000 1.141 75 T CB -0.074 68.828 68.868 0.056 0.000 0.869 75 T HN 0.029 nan 8.240 nan 0.000 0.439 76 D N 2.787 123.247 120.400 0.100 0.000 2.382 76 D HA 0.257 4.901 4.640 0.007 0.000 0.245 76 D C 0.243 176.573 176.300 0.049 0.000 1.120 76 D CA 0.301 54.313 54.000 0.020 0.000 0.890 76 D CB 0.872 41.672 40.800 0.001 0.000 1.201 76 D HN 0.326 nan 8.370 nan 0.000 0.433 77 T N -0.652 113.852 114.554 -0.083 0.000 2.888 77 T HA 0.641 4.995 4.350 0.007 0.000 0.284 77 T C -0.610 173.984 174.700 -0.176 0.000 1.017 77 T CA -0.780 61.372 62.100 0.086 0.000 1.022 77 T CB 0.850 69.840 68.868 0.204 0.000 1.013 77 T HN 0.184 nan 8.240 nan 0.000 0.465 78 Y N 0.095 120.577 120.300 0.303 0.000 2.570 78 Y HA 0.820 5.374 4.550 0.007 0.000 0.345 78 Y C 0.320 176.193 175.900 -0.045 0.000 1.014 78 Y CA -0.903 57.261 58.100 0.105 0.000 1.063 78 Y CB 2.321 40.797 38.460 0.027 0.000 1.272 78 Y HN 1.207 nan 8.280 nan 0.000 0.477 79 A N -0.012 122.756 122.820 -0.087 0.000 2.540 79 A HA 0.658 4.982 4.320 0.007 0.000 0.291 79 A C -2.050 175.405 177.584 -0.215 0.000 1.083 79 A CA -0.739 51.102 52.037 -0.328 0.000 0.650 79 A CB 1.029 19.406 19.000 -1.038 0.000 1.292 79 A HN 0.830 nan 8.150 nan 0.000 0.435 80 c N 0.515 118.998 118.600 -0.195 0.000 2.431 80 c HA 0.819 5.393 4.570 0.007 0.000 0.321 80 c C -0.213 173.814 174.090 -0.106 0.000 1.202 80 c CA -0.425 55.830 56.329 -0.123 0.000 1.398 80 c CB 0.517 42.978 42.510 -0.081 0.000 2.047 80 c HN 0.841 nan 8.230 nan 0.000 0.465 81 R N 4.951 125.396 120.500 -0.092 0.000 2.288 81 R HA 0.691 5.035 4.340 0.007 0.000 0.326 81 R C -1.454 174.808 176.300 -0.063 0.000 0.959 81 R CA -0.276 55.785 56.100 -0.064 0.000 0.834 81 R CB 1.129 31.395 30.300 -0.056 0.000 1.157 81 R HN 0.662 nan 8.270 nan 0.000 0.470 82 V N 4.930 124.811 119.914 -0.055 0.000 2.435 82 V HA 0.355 4.479 4.120 0.007 0.000 0.290 82 V C -0.127 175.936 176.094 -0.052 0.000 1.030 82 V CA -0.676 61.577 62.300 -0.078 0.000 0.881 82 V CB 1.579 33.343 31.823 -0.099 0.000 0.983 82 V HN 0.635 nan 8.190 nan 0.000 0.445 83 K N 3.510 123.876 120.400 -0.057 0.000 2.358 83 K HA 0.600 4.924 4.320 0.007 0.000 0.260 83 K C -1.509 175.105 176.600 0.024 0.000 0.956 83 K CA -0.579 55.700 56.287 -0.014 0.000 0.834 83 K CB 1.246 33.737 32.500 -0.014 0.000 1.102 83 K HN 0.910 nan 8.250 nan 0.000 0.431 84 H N 1.424 120.444 119.070 -0.082 0.000 3.016 84 H HA 0.231 4.790 4.556 0.006 0.000 0.362 84 H C -0.158 175.161 175.328 -0.017 0.000 1.233 84 H CA -0.552 55.450 56.048 -0.077 0.000 1.124 84 H CB 1.783 31.469 29.762 -0.127 0.000 1.850 84 H HN 0.663 nan 8.280 nan 0.000 0.549 85 D N 1.109 121.172 120.400 -0.562 0.000 2.348 85 D HA -0.100 4.544 4.640 0.007 0.000 0.216 85 D C 1.353 177.512 176.300 -0.235 0.000 0.970 85 D CA 1.233 55.033 54.000 -0.333 0.000 0.889 85 D CB 0.179 40.802 40.800 -0.295 0.000 0.912 85 D HN 0.523 nan 8.370 nan 0.000 0.524 86 S N -0.393 115.162 115.700 -0.242 0.000 2.522 86 S HA 0.005 4.479 4.470 0.007 0.000 0.227 86 S C 0.980 175.606 174.600 0.043 0.000 0.986 86 S CA 0.099 58.303 58.200 0.007 0.000 0.929 86 S CB -0.037 63.288 63.200 0.209 0.000 0.769 86 S HN 0.100 nan 8.310 nan 0.000 0.529 87 M N 0.321 119.937 119.600 0.028 0.000 2.528 87 M HA 0.646 5.130 4.480 0.007 0.000 0.321 87 M C 0.977 177.283 176.300 0.011 0.000 1.153 87 M CA -0.445 54.876 55.300 0.036 0.000 0.951 87 M CB 1.992 34.625 32.600 0.056 0.000 1.705 87 M HN 0.050 nan 8.290 nan 0.000 0.451 88 A N 1.190 124.018 122.820 0.014 0.000 1.930 88 A HA 0.037 4.361 4.320 0.007 0.000 0.215 88 A C 0.376 177.964 177.584 0.007 0.000 1.176 88 A CA 1.283 53.324 52.037 0.006 0.000 0.632 88 A CB -0.208 18.797 19.000 0.008 0.000 0.819 88 A HN 0.837 nan 8.150 nan 0.000 0.445 89 E N -1.284 118.924 120.200 0.014 0.000 2.392 89 E HA 0.632 4.986 4.350 0.007 0.000 0.269 89 E C -3.089 173.522 176.600 0.018 0.000 0.924 89 E CA -2.759 53.649 56.400 0.014 0.000 0.784 89 E CB -0.315 29.396 29.700 0.017 0.000 1.292 89 E HN -0.068 nan 8.360 nan 0.000 0.447 90 P HA 0.181 nan 4.420 nan 0.000 0.272 90 P C -1.022 176.290 177.300 0.021 0.000 1.230 90 P CA -0.450 62.657 63.100 0.012 0.000 0.788 90 P CB 0.462 32.164 31.700 0.004 0.000 0.949 91 K N 0.660 121.070 120.400 0.016 0.000 2.323 91 K HA 0.482 4.806 4.320 0.007 0.000 0.259 91 K C -1.125 175.487 176.600 0.019 0.000 0.947 91 K CA -0.317 55.987 56.287 0.029 0.000 0.819 91 K CB 0.799 33.318 32.500 0.031 0.000 1.109 91 K HN 0.322 nan 8.250 nan 0.000 0.429 92 T N 3.244 117.823 114.554 0.042 0.000 2.833 92 T HA 0.254 4.608 4.350 0.007 0.000 0.297 92 T C -0.995 173.744 174.700 0.066 0.000 1.015 92 T CA -0.701 61.409 62.100 0.017 0.000 0.963 92 T CB 0.988 69.872 68.868 0.026 0.000 0.955 92 T HN 0.429 nan 8.240 nan 0.000 0.449 93 V N 2.935 122.861 119.914 0.019 0.000 2.581 93 V HA 0.732 4.856 4.120 0.007 0.000 0.303 93 V C -1.404 174.700 176.094 0.016 0.000 1.041 93 V CA -0.798 61.566 62.300 0.107 0.000 0.907 93 V CB 1.020 32.910 31.823 0.110 0.000 0.994 93 V HN 0.707 nan 8.190 nan 0.000 0.442 94 Y N 3.583 123.940 120.300 0.094 0.000 2.320 94 Y HA 0.452 5.006 4.550 0.007 0.000 0.324 94 Y C 0.045 176.058 175.900 0.189 0.000 1.190 94 Y CA -0.137 58.043 58.100 0.132 0.000 1.215 94 Y CB 1.189 39.704 38.460 0.093 0.000 1.221 94 Y HN 0.946 nan 8.280 nan 0.000 0.486 95 W N 4.821 126.206 121.300 0.142 0.000 2.216 95 W HA 0.206 4.869 4.660 0.006 0.000 0.326 95 W C -0.638 175.989 176.519 0.180 0.000 1.319 95 W CA -0.467 56.952 57.345 0.123 0.000 1.213 95 W CB 0.439 29.942 29.460 0.071 0.000 1.171 95 W HN 0.423 nan 8.180 nan 0.000 0.557 96 D N 5.209 125.309 120.400 -0.499 0.000 2.502 96 D HA 0.216 4.860 4.640 0.007 0.000 0.249 96 D C 0.963 176.688 176.300 -0.958 0.000 1.092 96 D CA -0.431 53.244 54.000 -0.542 0.000 0.839 96 D CB 1.457 42.142 40.800 -0.191 0.000 1.264 96 D HN 0.560 nan 8.370 nan 0.000 0.511 97 R N 1.804 121.726 120.500 -0.964 0.000 2.105 97 R HA -0.108 4.236 4.340 0.007 0.000 0.239 97 R C 0.623 176.779 176.300 -0.239 0.000 1.135 97 R CA 1.242 56.917 56.100 -0.709 0.000 0.967 97 R CB 0.226 30.282 30.300 -0.406 0.000 0.861 97 R HN 0.452 nan 8.270 nan 0.000 0.442 98 D N -0.577 119.712 120.400 -0.186 0.000 2.363 98 D HA 0.037 4.681 4.640 0.007 0.000 0.226 98 D C 0.547 176.826 176.300 -0.035 0.000 1.020 98 D CA 0.917 54.873 54.000 -0.074 0.000 0.892 98 D CB 0.324 41.086 40.800 -0.064 0.000 0.900 98 D HN 0.207 nan 8.370 nan 0.000 0.531 99 M N 0.000 119.577 119.600 -0.038 0.000 2.572 99 M HA 0.000 4.484 4.480 0.007 0.000 0.227 99 M CA 0.000 55.312 55.300 0.020 0.000 0.988 99 M CB 0.000 32.609 32.600 0.015 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411