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 3bze_1_H DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.272 176.300 -0.046 0.000 1.140 0 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 0 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 1 I N 2.954 123.482 120.570 -0.070 0.000 2.656 1 I HA 0.522 4.692 4.170 0.000 0.000 0.292 1 I C -1.135 174.966 176.117 -0.027 0.000 1.144 1 I CA -0.476 60.781 61.300 -0.071 0.000 1.038 1 I CB 2.416 40.329 38.000 -0.144 0.000 1.244 1 I HN 0.682 nan 8.210 nan 0.000 0.420 2 Q N 5.727 125.559 119.800 0.054 0.000 2.495 2 Q HA 0.694 5.034 4.340 0.000 0.000 0.287 2 Q C -1.325 174.778 176.000 0.172 0.000 1.078 2 Q CA -1.179 54.727 55.803 0.173 0.000 0.793 2 Q CB 3.522 32.371 28.738 0.185 0.000 1.459 2 Q HN 0.501 nan 8.270 nan 0.000 0.422 3 R N 0.213 120.868 120.500 0.257 0.000 2.604 3 R HA 0.428 4.768 4.340 0.000 0.000 0.281 3 R C -1.116 175.294 176.300 0.185 0.000 1.020 3 R CA -0.629 55.584 56.100 0.189 0.000 0.899 3 R CB 2.290 32.693 30.300 0.173 0.000 1.205 3 R HN 0.487 nan 8.270 nan 0.000 0.450 4 T N 4.812 119.439 114.554 0.121 0.000 2.901 4 T HA 0.176 4.527 4.350 0.000 0.000 0.301 4 T C -2.082 172.630 174.700 0.019 0.000 1.012 4 T CA -0.892 61.248 62.100 0.066 0.000 1.135 4 T CB 0.689 69.596 68.868 0.065 0.000 0.936 4 T HN 0.318 nan 8.240 nan 0.000 0.539 5 P HA 0.243 nan 4.420 nan 0.000 0.276 5 P C -0.605 176.681 177.300 -0.024 0.000 1.230 5 P CA -0.456 62.601 63.100 -0.072 0.000 0.776 5 P CB 0.839 32.295 31.700 -0.407 0.000 0.888 6 K N 2.909 123.325 120.400 0.026 0.000 2.118 6 K HA 0.596 4.916 4.320 0.000 0.000 0.267 6 K C 0.061 176.663 176.600 0.003 0.000 0.991 6 K CA -0.655 55.643 56.287 0.019 0.000 0.916 6 K CB 0.905 33.424 32.500 0.032 0.000 1.041 6 K HN 0.451 nan 8.250 nan 0.000 0.455 7 I N 1.563 122.150 120.570 0.029 0.000 2.647 7 I HA 0.259 4.429 4.170 0.000 0.000 0.295 7 I C -0.839 175.354 176.117 0.126 0.000 1.078 7 I CA -0.815 60.521 61.300 0.059 0.000 1.048 7 I CB 2.206 40.226 38.000 0.033 0.000 1.239 7 I HN 0.405 nan 8.210 nan 0.000 0.421 8 Q N 4.544 124.477 119.800 0.221 0.000 2.263 8 Q HA 0.543 4.883 4.340 0.000 0.000 0.266 8 Q C -1.567 174.711 176.000 0.464 0.000 1.002 8 Q CA -0.705 55.279 55.803 0.303 0.000 0.790 8 Q CB 3.546 32.445 28.738 0.268 0.000 1.272 8 Q HN 0.401 nan 8.270 nan 0.000 0.435 9 V N 3.925 124.091 119.914 0.419 0.000 2.417 9 V HA 0.635 4.755 4.120 0.000 0.000 0.291 9 V C -0.950 175.477 176.094 0.555 0.000 1.024 9 V CA -0.556 61.956 62.300 0.354 0.000 0.861 9 V CB 0.292 32.274 31.823 0.265 0.000 0.985 9 V HN 0.734 nan 8.190 nan 0.000 0.436 10 Y N 1.554 121.903 120.300 0.082 0.000 2.750 10 Y HA 0.762 5.312 4.550 0.000 0.000 0.335 10 Y C -0.352 175.459 175.900 -0.148 0.000 1.252 10 Y CA -1.480 56.703 58.100 0.138 0.000 1.064 10 Y CB 0.860 39.426 38.460 0.177 0.000 1.321 10 Y HN 0.543 nan 8.280 nan 0.000 0.451 11 S N 0.206 115.954 115.700 0.080 0.000 2.608 11 S HA 0.475 4.945 4.470 0.000 0.000 0.291 11 S C 0.695 175.348 174.600 0.089 0.000 1.146 11 S CA -0.471 57.717 58.200 -0.020 0.000 1.043 11 S CB 2.260 65.605 63.200 0.241 0.000 1.037 11 S HN 0.998 nan 8.310 nan 0.000 0.520 12 R N 0.779 121.294 120.500 0.025 0.000 2.096 12 R HA -0.027 4.314 4.340 0.000 0.000 0.235 12 R C 0.254 176.379 176.300 -0.290 0.000 1.127 12 R CA 1.382 57.403 56.100 -0.132 0.000 0.968 12 R CB -0.094 30.112 30.300 -0.158 0.000 0.861 12 R HN 0.801 nan 8.270 nan 0.000 0.440 13 H N -1.008 118.169 119.070 0.179 0.000 2.797 13 H HA 0.299 4.855 4.556 0.000 0.000 0.372 13 H C -2.411 173.029 175.328 0.186 0.000 1.168 13 H CA -2.777 53.364 56.048 0.155 0.000 1.163 13 H CB 1.440 31.278 29.762 0.127 0.000 1.778 13 H HN -0.070 nan 8.280 nan 0.000 0.551 14 P HA -0.027 nan 4.420 nan 0.000 0.253 14 P C -0.324 177.121 177.300 0.242 0.000 1.170 14 P CA 0.122 63.363 63.100 0.234 0.000 0.806 14 P CB -0.369 31.431 31.700 0.167 0.000 0.775 15 A N 3.960 126.972 122.820 0.321 0.000 2.591 15 A HA -0.043 4.277 4.320 0.000 0.000 0.244 15 A C 0.537 178.233 177.584 0.187 0.000 1.031 15 A CA 0.607 52.843 52.037 0.331 0.000 0.767 15 A CB -0.491 18.844 19.000 0.559 0.000 0.942 15 A HN 0.586 nan 8.150 nan 0.000 0.514 16 E N 3.318 123.592 120.200 0.123 0.000 2.621 16 E HA 0.095 4.445 4.350 0.000 0.000 0.263 16 E C -0.825 175.796 176.600 0.035 0.000 1.033 16 E CA -0.642 55.799 56.400 0.069 0.000 0.778 16 E CB 0.287 30.017 29.700 0.050 0.000 1.426 16 E HN 0.827 nan 8.360 nan 0.000 0.394 17 N N 2.552 121.277 118.700 0.041 0.000 2.034 17 N HA -0.157 4.583 4.740 0.000 0.000 0.293 17 N C 0.867 176.372 175.510 -0.008 0.000 1.336 17 N CA 1.899 54.961 53.050 0.020 0.000 0.819 17 N CB 0.721 39.222 38.487 0.022 0.000 1.071 17 N HN 0.950 nan 8.380 nan 0.000 0.495 18 G N 1.166 109.947 108.800 -0.032 0.000 2.213 18 G HA2 -0.241 3.719 3.960 0.000 0.000 0.236 18 G HA3 -0.241 3.719 3.960 0.000 0.000 0.236 18 G C 0.066 174.930 174.900 -0.060 0.000 0.991 18 G CA -0.148 44.927 45.100 -0.041 0.000 0.629 18 G HN 0.470 nan 8.290 nan 0.000 0.517 19 K N 1.067 121.428 120.400 -0.066 0.000 2.154 19 K HA 0.559 4.879 4.320 0.000 0.000 0.264 19 K C 0.330 176.850 176.600 -0.134 0.000 1.008 19 K CA -0.142 56.099 56.287 -0.076 0.000 0.937 19 K CB 1.493 33.965 32.500 -0.046 0.000 1.002 19 K HN 0.196 nan 8.250 nan 0.000 0.469 20 S N 1.721 117.347 115.700 -0.123 0.000 2.545 20 S HA 0.244 4.714 4.470 0.000 0.000 0.275 20 S C -0.142 174.375 174.600 -0.138 0.000 1.299 20 S CA -0.356 57.743 58.200 -0.168 0.000 1.048 20 S CB 0.235 63.357 63.200 -0.131 0.000 0.938 20 S HN 0.605 nan 8.310 nan 0.000 0.496 21 N N 1.736 120.319 118.700 -0.195 0.000 3.439 21 N HA 0.526 5.267 4.740 0.000 0.000 0.313 21 N C -2.078 173.494 175.510 0.102 0.000 1.598 21 N CA -0.491 52.596 53.050 0.061 0.000 0.830 21 N CB 0.876 39.410 38.487 0.078 0.000 1.849 21 N HN 0.534 nan 8.380 nan 0.000 0.598 22 F N 0.726 120.911 119.950 0.391 0.000 2.556 22 F HA 0.492 5.020 4.527 0.000 0.000 0.314 22 F C -0.260 175.379 175.800 -0.269 0.000 1.106 22 F CA -0.706 57.390 58.000 0.161 0.000 0.911 22 F CB 1.652 40.697 39.000 0.075 0.000 1.190 22 F HN 0.205 nan 8.300 nan 0.000 0.448 23 L N 5.010 125.878 121.223 -0.591 0.000 2.265 23 L HA 0.469 4.809 4.340 0.000 0.000 0.288 23 L C -0.811 175.735 176.870 -0.541 0.000 1.058 23 L CA -0.054 54.122 54.840 -1.107 0.000 0.809 23 L CB 0.038 41.206 42.059 -1.485 0.000 1.179 23 L HN 0.441 nan 8.230 nan 0.000 0.429 24 N N 3.811 122.139 118.700 -0.619 0.000 2.361 24 N HA 0.416 5.156 4.740 0.000 0.000 0.302 24 N C -1.456 173.807 175.510 -0.411 0.000 1.074 24 N CA -0.336 52.398 53.050 -0.527 0.000 0.850 24 N CB 1.961 39.883 38.487 -0.943 0.000 1.228 24 N HN 0.563 nan 8.380 nan 0.000 0.491 25 c N 3.501 122.050 118.600 -0.085 0.000 2.383 25 c HA 0.391 4.961 4.570 0.000 0.000 0.330 25 c C -1.192 173.085 174.090 0.311 0.000 1.168 25 c CA -0.740 55.646 56.329 0.095 0.000 1.374 25 c CB -1.093 41.448 42.510 0.052 0.000 2.014 25 c HN 0.695 nan 8.230 nan 0.000 0.439 26 Y N 6.891 127.339 120.300 0.248 0.000 2.417 26 Y HA 0.556 5.106 4.550 0.000 0.000 0.336 26 Y C -0.077 175.977 175.900 0.256 0.000 0.961 26 Y CA -0.748 57.527 58.100 0.292 0.000 1.215 26 Y CB 1.145 39.816 38.460 0.352 0.000 1.120 26 Y HN 0.662 nan 8.280 nan 0.000 0.499 27 V N 4.040 123.978 119.914 0.040 0.000 2.370 27 V HA 0.899 5.019 4.120 0.000 0.000 0.279 27 V C -0.411 175.709 176.094 0.044 0.000 1.029 27 V CA -0.068 62.207 62.300 -0.041 0.000 0.870 27 V CB 0.607 32.355 31.823 -0.126 0.000 0.984 27 V HN 0.810 nan 8.190 nan 0.000 0.451 28 S N 2.451 118.154 115.700 0.006 0.000 2.651 28 S HA 0.876 5.346 4.470 0.000 0.000 0.279 28 S C 0.675 175.415 174.600 0.233 0.000 1.148 28 S CA -0.080 58.186 58.200 0.109 0.000 0.837 28 S CB 1.350 64.383 63.200 -0.279 0.000 1.138 28 S HN 2.608 nan 8.310 nan 0.000 0.478 29 G N 0.300 109.187 108.800 0.144 0.000 2.153 29 G HA2 -0.187 3.773 3.960 0.000 0.000 0.252 29 G HA3 -0.187 3.773 3.960 0.000 0.000 0.252 29 G C -0.235 174.769 174.900 0.174 0.000 0.994 29 G CA 0.594 45.763 45.100 0.115 0.000 0.698 29 G HN 1.524 nan 8.290 nan 0.000 0.521 30 F N -1.146 118.834 119.950 0.052 0.000 2.457 30 F HA 0.935 5.462 4.527 0.000 0.000 0.330 30 F C 0.183 176.133 175.800 0.249 0.000 1.069 30 F CA -2.106 55.897 58.000 0.005 0.000 1.009 30 F CB 1.317 40.130 39.000 -0.313 0.000 1.276 30 F HN 0.225 nan 8.300 nan 0.000 0.492 31 H N 0.396 119.699 119.070 0.389 0.000 3.139 31 H HA 0.262 4.818 4.556 0.000 0.000 0.325 31 H C -3.073 172.525 175.328 0.450 0.000 1.146 31 H CA -1.375 54.916 56.048 0.406 0.000 1.351 31 H CB 2.733 32.611 29.762 0.194 0.000 2.005 31 H HN 0.484 nan 8.280 nan 0.000 0.517 32 P HA 0.049 nan 4.420 nan 0.000 0.296 32 P C 0.645 178.017 177.300 0.120 0.000 1.295 32 P CA 0.055 63.299 63.100 0.240 0.000 0.754 32 P CB 0.818 32.628 31.700 0.183 0.000 1.311 33 S N -1.671 113.861 115.700 -0.281 0.000 2.355 33 S HA -0.075 4.395 4.470 0.000 0.000 0.222 33 S C 0.593 175.126 174.600 -0.112 0.000 1.031 33 S CA 0.796 58.621 58.200 -0.624 0.000 0.993 33 S CB -1.122 61.578 63.200 -0.833 0.000 0.859 33 S HN 0.448 nan 8.310 nan 0.000 0.453 34 D N 1.774 122.145 120.400 -0.049 0.000 2.487 34 D HA 0.389 5.029 4.640 0.000 0.000 0.243 34 D C -0.363 175.983 176.300 0.077 0.000 1.154 34 D CA 0.680 54.676 54.000 -0.008 0.000 0.876 34 D CB 0.637 41.409 40.800 -0.046 0.000 1.161 34 D HN 0.327 nan 8.370 nan 0.000 0.478 35 I N 0.730 121.321 120.570 0.036 0.000 2.908 35 I HA 0.159 4.329 4.170 0.000 0.000 0.300 35 I C -1.391 174.685 176.117 -0.067 0.000 1.385 35 I CA -0.660 60.629 61.300 -0.019 0.000 1.004 35 I CB 2.086 39.968 38.000 -0.198 0.000 1.309 35 I HN 0.124 nan 8.210 nan 0.000 0.449 36 E N 5.401 125.531 120.200 -0.117 0.000 2.191 36 E HA 0.591 4.941 4.350 0.000 0.000 0.263 36 E C -1.565 174.876 176.600 -0.266 0.000 0.881 36 E CA -0.689 55.628 56.400 -0.139 0.000 0.757 36 E CB 2.709 32.354 29.700 -0.092 0.000 1.147 36 E HN 0.265 nan 8.360 nan 0.000 0.414 37 V N 3.623 123.269 119.914 -0.447 0.000 2.525 37 V HA 0.343 4.463 4.120 0.000 0.000 0.299 37 V C -0.874 174.928 176.094 -0.487 0.000 1.034 37 V CA -0.875 61.024 62.300 -0.668 0.000 0.863 37 V CB 1.848 32.787 31.823 -1.473 0.000 0.999 37 V HN 0.654 nan 8.190 nan 0.000 0.423 38 D N 4.352 124.590 120.400 -0.270 0.000 2.646 38 D HA 0.577 5.217 4.640 0.000 0.000 0.245 38 D C -0.614 175.621 176.300 -0.108 0.000 1.099 38 D CA -0.337 53.577 54.000 -0.142 0.000 0.849 38 D CB 2.959 43.712 40.800 -0.079 0.000 1.448 38 D HN 0.283 nan 8.370 nan 0.000 0.489 39 L N 1.413 122.593 121.223 -0.073 0.000 2.357 39 L HA 0.524 4.864 4.340 0.000 0.000 0.273 39 L C -0.229 176.641 176.870 0.000 0.000 1.080 39 L CA -0.726 54.076 54.840 -0.064 0.000 0.803 39 L CB 0.994 42.981 42.059 -0.120 0.000 1.174 39 L HN 0.128 nan 8.230 nan 0.000 0.443 40 L N 2.774 124.035 121.223 0.064 0.000 2.381 40 L HA 0.524 4.864 4.340 0.000 0.000 0.268 40 L C -0.536 176.540 176.870 0.343 0.000 0.997 40 L CA -0.723 54.203 54.840 0.142 0.000 0.818 40 L CB 2.243 44.361 42.059 0.099 0.000 1.310 40 L HN 0.502 nan 8.230 nan 0.000 0.416 41 K N 2.697 123.269 120.400 0.287 0.000 2.367 41 K HA 0.318 4.638 4.320 0.000 0.000 0.263 41 K C -0.575 176.026 176.600 0.001 0.000 1.000 41 K CA -0.484 55.922 56.287 0.198 0.000 0.891 41 K CB 0.501 33.189 32.500 0.313 0.000 1.117 41 K HN 0.660 nan 8.250 nan 0.000 0.443 42 N N 3.503 122.157 118.700 -0.077 0.000 2.667 42 N HA -0.238 4.502 4.740 0.000 0.000 0.263 42 N C 0.636 176.149 175.510 0.004 0.000 1.038 42 N CA 0.980 54.004 53.050 -0.044 0.000 0.749 42 N CB -1.211 37.235 38.487 -0.068 0.000 0.892 42 N HN 1.049 nan 8.380 nan 0.000 0.546 43 G N -1.304 107.515 108.800 0.031 0.000 2.322 43 G HA2 -0.443 3.517 3.960 0.000 0.000 0.264 43 G HA3 -0.443 3.517 3.960 0.000 0.000 0.264 43 G C 0.130 175.049 174.900 0.033 0.000 0.992 43 G CA 1.014 46.133 45.100 0.031 0.000 0.624 43 G HN 0.765 nan 8.290 nan 0.000 0.543 44 E N 0.383 120.606 120.200 0.038 0.000 2.343 44 E HA 0.501 4.851 4.350 0.000 0.000 0.269 44 E C 0.779 177.409 176.600 0.050 0.000 1.047 44 E CA -0.803 55.620 56.400 0.038 0.000 0.874 44 E CB 0.306 30.028 29.700 0.037 0.000 1.033 44 E HN 0.329 nan 8.360 nan 0.000 0.409 45 R N 5.508 126.029 120.500 0.034 0.000 2.325 45 R HA 0.168 4.508 4.340 0.000 0.000 0.323 45 R C -0.361 175.957 176.300 0.031 0.000 1.177 45 R CA -0.354 55.762 56.100 0.027 0.000 1.018 45 R CB -0.380 29.927 30.300 0.012 0.000 1.070 45 R HN 0.608 nan 8.270 nan 0.000 0.495 46 I N 3.310 123.906 120.570 0.043 0.000 2.880 46 I HA -0.153 4.017 4.170 0.000 0.000 0.296 46 I C 0.991 177.116 176.117 0.014 0.000 1.220 46 I CA 0.570 61.894 61.300 0.039 0.000 1.435 46 I CB 0.424 38.447 38.000 0.037 0.000 1.339 46 I HN 0.668 nan 8.210 nan 0.000 0.583 47 E N 5.480 125.687 120.200 0.012 0.000 2.819 47 E HA 0.307 4.657 4.350 0.000 0.000 0.241 47 E C -0.394 176.199 176.600 -0.011 0.000 0.987 47 E CA -0.677 55.725 56.400 0.003 0.000 1.024 47 E CB 0.558 30.261 29.700 0.006 0.000 1.448 47 E HN 0.331 nan 8.360 nan 0.000 0.484 48 K N -0.856 119.534 120.400 -0.016 0.000 3.156 48 K HA -0.102 4.218 4.320 0.000 0.000 0.266 48 K C -1.102 175.459 176.600 -0.065 0.000 0.966 48 K CA 0.541 56.807 56.287 -0.035 0.000 0.719 48 K CB -1.820 30.666 32.500 -0.024 0.000 1.333 48 K HN 0.212 nan 8.250 nan 0.000 0.468 49 V N 1.001 120.876 119.914 -0.065 0.000 2.483 49 V HA 0.222 4.342 4.120 0.000 0.000 0.295 49 V C 0.531 176.521 176.094 -0.172 0.000 1.035 49 V CA -0.572 61.664 62.300 -0.106 0.000 0.896 49 V CB 1.768 33.581 31.823 -0.016 0.000 0.986 49 V HN 0.214 nan 8.190 nan 0.000 0.447 50 E N 2.716 122.657 120.200 -0.433 0.000 2.232 50 E HA 0.691 5.041 4.350 0.000 0.000 0.264 50 E C -1.274 175.036 176.600 -0.484 0.000 0.973 50 E CA -0.737 55.318 56.400 -0.575 0.000 0.849 50 E CB 1.893 31.127 29.700 -0.778 0.000 1.198 50 E HN 0.955 nan 8.360 nan 0.000 0.407 51 H N -2.189 116.742 119.070 -0.231 0.000 2.930 51 H HA 0.401 4.957 4.556 0.000 0.000 0.371 51 H C -0.701 174.602 175.328 -0.041 0.000 1.169 51 H CA -1.097 54.786 56.048 -0.275 0.000 1.157 51 H CB 0.657 29.800 29.762 -1.032 0.000 1.789 51 H HN 0.427 nan 8.280 nan 0.000 0.547 52 S N 0.888 116.710 115.700 0.203 0.000 2.617 52 S HA 0.134 4.604 4.470 0.000 0.000 0.255 52 S C -0.395 174.319 174.600 0.189 0.000 1.318 52 S CA -0.461 57.829 58.200 0.149 0.000 0.978 52 S CB 0.129 63.397 63.200 0.113 0.000 0.961 52 S HN 0.716 nan 8.310 nan 0.000 0.582 53 D N 0.328 120.791 120.400 0.105 0.000 2.341 53 D HA 0.337 4.977 4.640 0.000 0.000 0.245 53 D C -0.217 176.092 176.300 0.015 0.000 1.106 53 D CA -0.501 53.542 54.000 0.071 0.000 0.905 53 D CB 0.193 41.015 40.800 0.038 0.000 1.202 53 D HN 0.488 nan 8.370 nan 0.000 0.426 54 L N 1.541 122.764 121.223 -0.000 0.000 2.433 54 L HA 0.269 4.609 4.340 0.000 0.000 0.275 54 L C -0.016 176.841 176.870 -0.022 0.000 1.128 54 L CA 0.745 55.571 54.840 -0.023 0.000 0.875 54 L CB 0.009 42.037 42.059 -0.051 0.000 1.171 54 L HN 0.322 nan 8.230 nan 0.000 0.463 55 S N 4.193 119.782 115.700 -0.184 0.000 2.740 55 S HA 0.894 5.364 4.470 0.000 0.000 0.300 55 S C -0.962 173.409 174.600 -0.382 0.000 1.147 55 S CA -0.535 57.448 58.200 -0.362 0.000 0.871 55 S CB 1.018 63.862 63.200 -0.594 0.000 1.173 55 S HN 0.554 nan 8.310 nan 0.000 0.510 56 F N -0.116 119.599 119.950 -0.390 0.000 2.662 56 F HA 0.822 5.349 4.527 0.000 0.000 0.312 56 F C -0.257 175.521 175.800 -0.037 0.000 1.113 56 F CA -0.895 56.919 58.000 -0.311 0.000 0.951 56 F CB 0.806 39.500 39.000 -0.509 0.000 1.344 56 F HN 0.559 nan 8.300 nan 0.000 0.462 57 S N 0.077 115.950 115.700 0.288 0.000 2.745 57 S HA 0.438 4.908 4.470 0.000 0.000 0.292 57 S C 0.735 175.327 174.600 -0.013 0.000 1.127 57 S CA -0.641 57.645 58.200 0.143 0.000 1.007 57 S CB 1.528 64.805 63.200 0.128 0.000 1.165 57 S HN 0.822 nan 8.310 nan 0.000 0.544 58 K N 0.909 121.232 120.400 -0.129 0.000 2.127 58 K HA -0.192 4.128 4.320 0.000 0.000 0.208 58 K C 1.145 177.447 176.600 -0.497 0.000 1.047 58 K CA 2.003 58.112 56.287 -0.297 0.000 0.927 58 K CB -0.407 31.975 32.500 -0.196 0.000 0.716 58 K HN 0.792 nan 8.250 nan 0.000 0.450 59 D N -1.987 118.242 120.400 -0.285 0.000 2.336 59 D HA -0.128 4.512 4.640 0.000 0.000 0.229 59 D C -0.235 176.004 176.300 -0.101 0.000 1.061 59 D CA 0.131 54.000 54.000 -0.219 0.000 0.875 59 D CB -0.482 40.287 40.800 -0.052 0.000 0.904 59 D HN 0.464 nan 8.370 nan 0.000 0.525 60 W N 0.053 121.312 121.300 -0.069 0.000 1.828 60 W HA -0.280 4.380 4.660 0.000 0.000 0.253 60 W C 0.290 176.560 176.519 -0.415 0.000 1.019 60 W CA 0.416 57.577 57.345 -0.308 0.000 0.447 60 W CB -2.467 26.797 29.460 -0.327 0.000 2.033 60 W HN 0.197 nan 8.180 nan 0.000 1.268 61 S N 0.700 116.371 115.700 -0.048 0.000 2.565 61 S HA 0.631 5.101 4.470 0.000 0.000 0.274 61 S C -0.184 174.223 174.600 -0.321 0.000 1.309 61 S CA -0.705 57.406 58.200 -0.148 0.000 1.043 61 S CB 0.838 64.036 63.200 -0.003 0.000 0.939 61 S HN 0.070 nan 8.310 nan 0.000 0.504 62 F N 1.723 121.420 119.950 -0.422 0.000 2.380 62 F HA 0.550 5.077 4.527 0.000 0.000 0.325 62 F C 0.232 175.679 175.800 -0.589 0.000 1.136 62 F CA -0.576 57.059 58.000 -0.608 0.000 1.171 62 F CB 0.658 39.091 39.000 -0.945 0.000 1.230 62 F HN 0.759 nan 8.300 nan 0.000 0.554 63 Y N -0.401 119.889 120.300 -0.016 0.000 2.544 63 Y HA 0.832 5.382 4.550 0.000 0.000 0.342 63 Y C -2.055 174.000 175.900 0.258 0.000 1.062 63 Y CA -2.030 56.139 58.100 0.114 0.000 1.023 63 Y CB 1.027 39.528 38.460 0.068 0.000 1.308 63 Y HN 0.481 nan 8.280 nan 0.000 0.457 64 L N 3.762 125.295 121.223 0.517 0.000 2.466 64 L HA 0.552 4.892 4.340 0.000 0.000 0.258 64 L C -1.702 175.477 176.870 0.514 0.000 0.973 64 L CA -1.122 53.970 54.840 0.421 0.000 0.826 64 L CB 2.606 44.845 42.059 0.301 0.000 1.372 64 L HN 0.727 nan 8.230 nan 0.000 0.409 65 L N 1.812 123.269 121.223 0.390 0.000 2.313 65 L HA 0.550 4.891 4.340 0.000 0.000 0.283 65 L C -1.458 175.576 176.870 0.274 0.000 1.013 65 L CA 0.012 55.083 54.840 0.385 0.000 0.816 65 L CB 1.040 43.216 42.059 0.195 0.000 1.236 65 L HN 0.280 nan 8.230 nan 0.000 0.419 66 Y N 5.575 126.046 120.300 0.284 0.000 2.341 66 Y HA 0.624 5.174 4.550 0.000 0.000 0.337 66 Y C -0.680 175.366 175.900 0.243 0.000 1.014 66 Y CA -0.106 58.151 58.100 0.261 0.000 1.111 66 Y CB 1.488 40.018 38.460 0.117 0.000 1.194 66 Y HN 0.593 nan 8.280 nan 0.000 0.462 67 Y N -0.410 119.930 120.300 0.066 0.000 2.571 67 Y HA 0.802 5.352 4.550 0.000 0.000 0.341 67 Y C -0.968 174.952 175.900 0.033 0.000 1.076 67 Y CA -1.695 56.392 58.100 -0.022 0.000 1.029 67 Y CB 1.634 40.045 38.460 -0.082 0.000 1.308 67 Y HN 0.505 nan 8.280 nan 0.000 0.461 68 T N 0.713 115.288 114.554 0.035 0.000 2.889 68 T HA 0.320 4.670 4.350 0.000 0.000 0.315 68 T C -1.733 173.011 174.700 0.073 0.000 1.291 68 T CA -0.634 61.468 62.100 0.003 0.000 1.028 68 T CB 1.801 70.597 68.868 -0.120 0.000 1.235 68 T HN 0.895 nan 8.240 nan 0.000 0.491 69 E N 1.804 121.973 120.200 -0.051 0.000 2.343 69 E HA 0.598 4.948 4.350 0.000 0.000 0.269 69 E C -0.880 175.682 176.600 -0.063 0.000 1.047 69 E CA -0.515 55.636 56.400 -0.415 0.000 0.874 69 E CB 0.501 29.851 29.700 -0.584 0.000 1.033 69 E HN 0.441 nan 8.360 nan 0.000 0.409 70 F N -0.422 119.304 119.950 -0.375 0.000 2.817 70 F HA 0.496 5.023 4.527 0.000 0.000 0.317 70 F C -1.600 174.121 175.800 -0.131 0.000 1.168 70 F CA -1.275 56.595 58.000 -0.217 0.000 0.911 70 F CB 1.135 39.925 39.000 -0.349 0.000 1.337 70 F HN 0.143 nan 8.300 nan 0.000 0.464 71 T N 3.488 117.822 114.554 -0.367 0.000 2.930 71 T HA 0.442 4.792 4.350 0.000 0.000 0.313 71 T C -2.948 171.581 174.700 -0.286 0.000 1.019 71 T CA -1.076 60.774 62.100 -0.416 0.000 1.004 71 T CB 1.338 70.108 68.868 -0.163 0.000 0.987 71 T HN 0.528 nan 8.240 nan 0.000 0.456 72 P HA 0.193 nan 4.420 nan 0.000 0.264 72 P C -0.554 176.786 177.300 0.068 0.000 1.193 72 P CA 0.051 63.169 63.100 0.029 0.000 0.763 72 P CB 0.570 32.361 31.700 0.152 0.000 0.810 73 T N 1.793 116.418 114.554 0.118 0.000 2.916 73 T HA 0.208 4.558 4.350 0.000 0.000 0.292 73 T C 1.096 175.829 174.700 0.053 0.000 1.064 73 T CA -0.541 61.592 62.100 0.054 0.000 1.011 73 T CB 1.823 70.705 68.868 0.024 0.000 1.152 73 T HN 0.316 nan 8.240 nan 0.000 0.510 74 E N 0.258 120.472 120.200 0.023 0.000 2.285 74 E HA -0.077 4.274 4.350 0.000 0.000 0.194 74 E C 1.880 178.480 176.600 0.001 0.000 0.997 74 E CA 0.634 57.040 56.400 0.010 0.000 0.845 74 E CB 0.153 29.854 29.700 0.002 0.000 0.782 74 E HN 0.553 nan 8.360 nan 0.000 0.491 75 K N 0.290 120.688 120.400 -0.003 0.000 2.244 75 K HA 0.081 4.401 4.320 0.000 0.000 0.200 75 K C 0.550 177.129 176.600 -0.035 0.000 1.052 75 K CA 0.189 56.467 56.287 -0.016 0.000 0.980 75 K CB 0.168 32.658 32.500 -0.017 0.000 0.838 75 K HN -0.143 nan 8.250 nan 0.000 0.481 76 D N 1.974 122.344 120.400 -0.050 0.000 2.382 76 D HA 0.081 4.721 4.640 0.000 0.000 0.240 76 D C -0.666 175.544 176.300 -0.151 0.000 1.146 76 D CA 0.597 54.512 54.000 -0.141 0.000 0.897 76 D CB 1.179 41.858 40.800 -0.202 0.000 1.197 76 D HN 0.212 nan 8.370 nan 0.000 0.432 77 E N -0.164 119.879 120.200 -0.261 0.000 2.336 77 E HA 0.445 4.796 4.350 0.000 0.000 0.267 77 E C -1.378 175.126 176.600 -0.160 0.000 0.906 77 E CA -0.695 55.643 56.400 -0.103 0.000 0.781 77 E CB 1.600 31.286 29.700 -0.022 0.000 1.261 77 E HN 0.248 nan 8.360 nan 0.000 0.436 78 Y N -0.374 120.081 120.300 0.259 0.000 2.544 78 Y HA 0.715 5.265 4.550 0.000 0.000 0.342 78 Y C -0.554 175.476 175.900 0.216 0.000 1.062 78 Y CA -0.673 57.574 58.100 0.245 0.000 1.023 78 Y CB 2.291 40.968 38.460 0.361 0.000 1.308 78 Y HN 0.626 nan 8.280 nan 0.000 0.457 79 A N 0.542 123.548 122.820 0.311 0.000 2.586 79 A HA 0.666 4.986 4.320 0.000 0.000 0.290 79 A C -1.890 175.746 177.584 0.087 0.000 1.086 79 A CA -0.706 51.445 52.037 0.189 0.000 0.665 79 A CB 1.070 20.157 19.000 0.145 0.000 1.279 79 A HN 0.833 nan 8.150 nan 0.000 0.423 80 c N 0.714 119.347 118.600 0.055 0.000 2.351 80 c HA 0.844 5.414 4.570 0.000 0.000 0.326 80 c C 0.077 174.156 174.090 -0.018 0.000 1.272 80 c CA -0.460 55.865 56.329 -0.007 0.000 1.650 80 c CB 0.498 43.002 42.510 -0.010 0.000 2.257 80 c HN 0.879 nan 8.230 nan 0.000 0.505 81 R N 4.868 125.335 120.500 -0.055 0.000 2.310 81 R HA 0.733 5.074 4.340 0.000 0.000 0.324 81 R C -1.761 174.475 176.300 -0.106 0.000 0.955 81 R CA -0.297 55.769 56.100 -0.056 0.000 0.830 81 R CB 1.198 31.473 30.300 -0.042 0.000 1.154 81 R HN 0.650 nan 8.270 nan 0.000 0.458 82 V N 4.181 124.037 119.914 -0.097 0.000 2.555 82 V HA 0.385 4.505 4.120 0.000 0.000 0.302 82 V C -0.562 175.476 176.094 -0.093 0.000 1.038 82 V CA -0.962 61.256 62.300 -0.136 0.000 0.887 82 V CB 1.826 33.557 31.823 -0.153 0.000 0.991 82 V HN 0.743 nan 8.190 nan 0.000 0.434 83 N N 2.152 120.794 118.700 -0.097 0.000 2.269 83 N HA 0.555 5.295 4.740 0.000 0.000 0.304 83 N C -1.237 174.274 175.510 0.002 0.000 1.072 83 N CA -0.442 52.581 53.050 -0.046 0.000 0.802 83 N CB 1.489 39.945 38.487 -0.052 0.000 1.348 83 N HN 0.898 nan 8.380 nan 0.000 0.484 84 H N 1.888 120.902 119.070 -0.093 0.000 3.094 84 H HA 0.133 4.689 4.556 0.000 0.000 0.346 84 H C -0.110 175.202 175.328 -0.027 0.000 1.238 84 H CA -0.476 55.525 56.048 -0.078 0.000 1.209 84 H CB 1.545 31.242 29.762 -0.109 0.000 1.911 84 H HN 0.312 nan 8.280 nan 0.000 0.540 85 V N 3.742 123.316 119.914 -0.567 0.000 2.944 85 V HA -0.207 3.913 4.120 0.000 0.000 0.265 85 V C 1.713 177.738 176.094 -0.115 0.000 1.125 85 V CA 2.924 65.044 62.300 -0.299 0.000 1.145 85 V CB -0.630 31.010 31.823 -0.304 0.000 0.725 85 V HN 0.845 nan 8.190 nan 0.000 0.510 86 T N -2.848 111.726 114.554 0.033 0.000 3.086 86 T HA 0.311 4.661 4.350 0.000 0.000 0.250 86 T C 0.359 175.130 174.700 0.118 0.000 1.074 86 T CA -0.141 62.054 62.100 0.158 0.000 0.988 86 T CB -0.159 68.895 68.868 0.311 0.000 0.988 86 T HN 0.321 nan 8.240 nan 0.000 0.530 87 L N 1.694 122.970 121.223 0.088 0.000 2.296 87 L HA 0.422 4.762 4.340 0.000 0.000 0.286 87 L C 1.204 178.088 176.870 0.024 0.000 1.023 87 L CA -0.743 54.129 54.840 0.054 0.000 0.812 87 L CB 1.675 43.764 42.059 0.049 0.000 1.223 87 L HN 0.062 nan 8.230 nan 0.000 0.421 88 S N 1.688 117.401 115.700 0.021 0.000 2.400 88 S HA -0.150 4.320 4.470 0.000 0.000 0.232 88 S C 0.457 175.060 174.600 0.005 0.000 1.025 88 S CA 1.159 59.366 58.200 0.011 0.000 0.993 88 S CB -0.215 62.993 63.200 0.013 0.000 0.808 88 S HN 0.777 nan 8.310 nan 0.000 0.478 89 Q N -0.420 119.384 119.800 0.006 0.000 2.578 89 Q HA 0.325 4.665 4.340 0.000 0.000 0.284 89 Q C -3.462 172.537 176.000 -0.002 0.000 0.960 89 Q CA -2.105 53.698 55.803 -0.000 0.000 0.809 89 Q CB 1.052 29.790 28.738 0.001 0.000 1.462 89 Q HN -0.090 nan 8.270 nan 0.000 0.392 90 P HA -0.065 nan 4.420 nan 0.000 0.256 90 P C -0.947 176.346 177.300 -0.012 0.000 1.173 90 P CA 0.511 63.600 63.100 -0.017 0.000 0.768 90 P CB 0.376 32.063 31.700 -0.021 0.000 0.758 91 K N 4.582 124.973 120.400 -0.015 0.000 2.258 91 K HA 0.324 4.644 4.320 0.000 0.000 0.284 91 K C -0.275 176.320 176.600 -0.008 0.000 1.051 91 K CA -0.546 55.736 56.287 -0.008 0.000 0.923 91 K CB 0.246 32.742 32.500 -0.007 0.000 1.046 91 K HN 0.446 nan 8.250 nan 0.000 0.474 92 I N 5.049 125.623 120.570 0.006 0.000 2.378 92 I HA 0.215 4.385 4.170 0.000 0.000 0.291 92 I C -0.653 175.484 176.117 0.034 0.000 0.992 92 I CA -1.023 60.287 61.300 0.017 0.000 1.154 92 I CB 1.824 39.837 38.000 0.021 0.000 1.315 92 I HN 0.317 nan 8.210 nan 0.000 0.448 93 V N 7.776 127.718 119.914 0.048 0.000 2.531 93 V HA 0.462 4.582 4.120 0.000 0.000 0.301 93 V C -0.386 175.772 176.094 0.107 0.000 1.034 93 V CA -0.545 61.799 62.300 0.072 0.000 0.865 93 V CB 1.803 33.672 31.823 0.077 0.000 0.995 93 V HN 0.788 nan 8.190 nan 0.000 0.424 94 K N 4.610 125.080 120.400 0.118 0.000 2.118 94 K HA 0.361 4.681 4.320 0.000 0.000 0.264 94 K C -0.723 176.020 176.600 0.239 0.000 1.000 94 K CA -0.633 55.753 56.287 0.166 0.000 0.929 94 K CB 1.202 33.775 32.500 0.121 0.000 1.021 94 K HN 0.666 nan 8.250 nan 0.000 0.463 95 W N 3.814 125.181 121.300 0.111 0.000 2.419 95 W HA 0.115 4.775 4.660 0.000 0.000 0.312 95 W C -0.877 175.722 176.519 0.134 0.000 1.323 95 W CA -0.216 57.206 57.345 0.128 0.000 1.293 95 W CB 0.411 29.960 29.460 0.149 0.000 1.324 95 W HN 0.609 nan 8.180 nan 0.000 0.512 96 D N 6.346 126.578 120.400 -0.279 0.000 2.414 96 D HA 0.109 4.749 4.640 0.000 0.000 0.232 96 D C 1.524 177.477 176.300 -0.579 0.000 1.070 96 D CA -0.417 53.337 54.000 -0.410 0.000 0.839 96 D CB 1.014 41.742 40.800 -0.119 0.000 1.079 96 D HN 0.694 nan 8.370 nan 0.000 0.521 97 R N 2.367 122.332 120.500 -0.891 0.000 2.200 97 R HA -0.089 4.251 4.340 0.000 0.000 0.234 97 R C 0.006 176.264 176.300 -0.070 0.000 1.127 97 R CA 0.879 56.707 56.100 -0.452 0.000 0.989 97 R CB 0.084 30.127 30.300 -0.428 0.000 0.869 97 R HN 0.144 nan 8.270 nan 0.000 0.459 98 D N 0.488 120.828 120.400 -0.100 0.000 2.434 98 D HA 0.263 4.903 4.640 0.000 0.000 0.232 98 D C 0.055 176.360 176.300 0.008 0.000 1.166 98 D CA 0.399 54.384 54.000 -0.025 0.000 0.830 98 D CB 0.318 41.092 40.800 -0.042 0.000 0.960 98 D HN 0.302 nan 8.370 nan 0.000 0.497 99 M N 0.000 119.627 119.600 0.044 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.343 55.300 0.072 0.000 0.988 99 M CB 0.000 32.629 32.600 0.049 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411