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_B 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 0.000 176.287 176.300 -0.021 0.000 1.140 0 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 0 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 1 I N 3.214 123.752 120.570 -0.052 0.000 2.499 1 I HA 0.380 4.551 4.170 0.002 0.000 0.296 1 I C -0.445 175.682 176.117 0.017 0.000 0.992 1 I CA -0.333 60.941 61.300 -0.044 0.000 1.297 1 I CB 1.731 39.662 38.000 -0.115 0.000 1.410 1 I HN 0.634 nan 8.210 nan 0.000 0.507 2 Q N 5.526 125.372 119.800 0.077 0.000 2.284 2 Q HA 0.495 4.836 4.340 0.002 0.000 0.269 2 Q C -1.389 174.727 176.000 0.194 0.000 1.026 2 Q CA -0.864 55.049 55.803 0.182 0.000 0.831 2 Q CB 3.034 31.870 28.738 0.163 0.000 1.322 2 Q HN 0.550 nan 8.270 nan 0.000 0.419 3 R N 0.822 121.490 120.500 0.280 0.000 2.670 3 R HA 0.532 4.873 4.340 0.002 0.000 0.289 3 R C -0.700 175.742 176.300 0.237 0.000 0.965 3 R CA -0.715 55.516 56.100 0.219 0.000 0.899 3 R CB 2.017 32.433 30.300 0.194 0.000 1.173 3 R HN 0.398 nan 8.270 nan 0.000 0.456 4 T N 4.695 119.345 114.554 0.159 0.000 2.907 4 T HA 0.199 4.551 4.350 0.002 0.000 0.298 4 T C -2.104 172.631 174.700 0.057 0.000 1.017 4 T CA -1.011 61.151 62.100 0.103 0.000 1.118 4 T CB 0.807 69.728 68.868 0.088 0.000 0.948 4 T HN 0.353 nan 8.240 nan 0.000 0.531 5 P HA 0.260 nan 4.420 nan 0.000 0.281 5 P C -0.549 176.760 177.300 0.016 0.000 1.252 5 P CA -0.483 62.613 63.100 -0.008 0.000 0.778 5 P CB 0.795 32.311 31.700 -0.308 0.000 0.895 6 K N 3.166 123.602 120.400 0.059 0.000 2.218 6 K HA 0.496 4.817 4.320 0.002 0.000 0.276 6 K C 0.088 176.708 176.600 0.033 0.000 1.022 6 K CA -0.504 55.809 56.287 0.043 0.000 0.946 6 K CB 0.662 33.191 32.500 0.047 0.000 1.000 6 K HN 0.474 nan 8.250 nan 0.000 0.468 7 I N 2.213 122.813 120.570 0.051 0.000 2.582 7 I HA 0.235 4.406 4.170 0.002 0.000 0.292 7 I C -0.675 175.526 176.117 0.140 0.000 1.066 7 I CA -0.781 60.566 61.300 0.079 0.000 1.053 7 I CB 2.100 40.130 38.000 0.049 0.000 1.241 7 I HN 0.406 nan 8.210 nan 0.000 0.421 8 Q N 4.873 124.816 119.800 0.238 0.000 2.304 8 Q HA 0.585 4.926 4.340 0.002 0.000 0.270 8 Q C -1.455 174.831 176.000 0.478 0.000 1.035 8 Q CA -0.763 55.230 55.803 0.316 0.000 0.781 8 Q CB 3.595 32.503 28.738 0.282 0.000 1.261 8 Q HN 0.404 nan 8.270 nan 0.000 0.444 9 V N 3.750 123.924 119.914 0.433 0.000 2.459 9 V HA 0.654 4.775 4.120 0.002 0.000 0.295 9 V C -0.948 175.509 176.094 0.604 0.000 1.029 9 V CA -0.577 61.953 62.300 0.384 0.000 0.874 9 V CB 0.495 32.488 31.823 0.282 0.000 0.985 9 V HN 0.760 nan 8.190 nan 0.000 0.438 10 Y N 1.273 121.679 120.300 0.177 0.000 2.814 10 Y HA 0.701 5.252 4.550 0.001 0.000 0.348 10 Y C -0.434 175.464 175.900 -0.003 0.000 1.245 10 Y CA -1.418 56.831 58.100 0.249 0.000 1.086 10 Y CB 0.744 39.329 38.460 0.209 0.000 1.373 10 Y HN 0.568 nan 8.280 nan 0.000 0.451 11 S N 0.482 116.298 115.700 0.194 0.000 2.578 11 S HA 0.499 4.970 4.470 0.002 0.000 0.283 11 S C 0.737 175.402 174.600 0.108 0.000 1.195 11 S CA -0.384 57.849 58.200 0.055 0.000 1.050 11 S CB 2.304 65.661 63.200 0.261 0.000 1.012 11 S HN 1.000 nan 8.310 nan 0.000 0.511 12 R N 1.207 121.726 120.500 0.030 0.000 2.088 12 R HA -0.082 4.259 4.340 0.002 0.000 0.232 12 R C 0.400 176.552 176.300 -0.248 0.000 1.136 12 R CA 1.679 57.698 56.100 -0.136 0.000 0.926 12 R CB -0.301 29.900 30.300 -0.165 0.000 0.837 12 R HN 0.821 nan 8.270 nan 0.000 0.429 13 H N -0.644 118.529 119.070 0.172 0.000 2.567 13 H HA 0.330 4.887 4.556 0.002 0.000 0.345 13 H C -2.214 173.209 175.328 0.158 0.000 1.169 13 H CA -2.753 53.378 56.048 0.139 0.000 1.227 13 H CB 0.889 30.716 29.762 0.109 0.000 1.607 13 H HN 0.075 nan 8.280 nan 0.000 0.534 14 P HA -0.056 nan 4.420 nan 0.000 0.261 14 P C -0.592 176.841 177.300 0.222 0.000 1.173 14 P CA 0.287 63.517 63.100 0.218 0.000 0.760 14 P CB 0.304 32.098 31.700 0.157 0.000 0.783 15 A N 3.383 126.373 122.820 0.283 0.000 2.492 15 A HA 0.202 4.523 4.320 0.002 0.000 0.254 15 A C 0.290 177.981 177.584 0.178 0.000 1.091 15 A CA 0.233 52.450 52.037 0.300 0.000 0.768 15 A CB -0.331 19.017 19.000 0.580 0.000 1.028 15 A HN 0.588 nan 8.150 nan 0.000 0.498 16 E N 3.189 123.452 120.200 0.106 0.000 2.283 16 E HA 0.144 4.495 4.350 0.002 0.000 0.258 16 E C -1.002 175.616 176.600 0.030 0.000 0.893 16 E CA -0.804 55.633 56.400 0.061 0.000 0.798 16 E CB 0.615 30.336 29.700 0.036 0.000 1.242 16 E HN 0.732 nan 8.360 nan 0.000 0.414 17 N N 2.787 121.516 118.700 0.049 0.000 2.315 17 N HA -0.023 4.718 4.740 0.002 0.000 0.270 17 N C 0.870 176.379 175.510 -0.002 0.000 1.329 17 N CA 1.855 54.926 53.050 0.035 0.000 0.860 17 N CB 0.965 39.482 38.487 0.050 0.000 1.095 17 N HN 0.942 nan 8.380 nan 0.000 0.487 18 G N 1.695 110.476 108.800 -0.031 0.000 2.279 18 G HA2 -0.242 3.719 3.960 0.002 0.000 0.223 18 G HA3 -0.242 3.719 3.960 0.002 0.000 0.223 18 G C -0.013 174.840 174.900 -0.079 0.000 1.015 18 G CA -0.224 44.849 45.100 -0.045 0.000 0.621 18 G HN 0.459 nan 8.290 nan 0.000 0.506 19 K N 1.698 122.045 120.400 -0.088 0.000 2.258 19 K HA 0.545 4.866 4.320 0.002 0.000 0.284 19 K C 0.549 177.038 176.600 -0.186 0.000 1.051 19 K CA -0.093 56.131 56.287 -0.104 0.000 0.923 19 K CB 1.496 33.957 32.500 -0.065 0.000 1.046 19 K HN 0.237 nan 8.250 nan 0.000 0.474 20 S N 2.646 118.236 115.700 -0.183 0.000 2.563 20 S HA 0.058 4.529 4.470 0.002 0.000 0.284 20 S C 0.176 174.612 174.600 -0.273 0.000 1.331 20 S CA 0.088 58.129 58.200 -0.266 0.000 1.047 20 S CB 0.178 63.253 63.200 -0.209 0.000 0.859 20 S HN 0.686 nan 8.310 nan 0.000 0.514 21 N N 0.912 119.360 118.700 -0.419 0.000 3.449 21 N HA 0.454 5.195 4.740 0.002 0.000 0.312 21 N C -2.146 173.186 175.510 -0.297 0.000 1.582 21 N CA -0.512 52.407 53.050 -0.217 0.000 0.850 21 N CB 0.595 38.953 38.487 -0.214 0.000 1.822 21 N HN 0.507 nan 8.380 nan 0.000 0.577 22 F N 1.004 121.087 119.950 0.221 0.000 2.539 22 F HA 0.474 5.003 4.527 0.003 0.000 0.318 22 F C -0.128 175.660 175.800 -0.021 0.000 1.135 22 F CA -0.740 57.368 58.000 0.181 0.000 0.915 22 F CB 1.601 40.629 39.000 0.046 0.000 1.176 22 F HN 0.216 nan 8.300 nan 0.000 0.440 23 L N 5.183 126.246 121.223 -0.267 0.000 2.265 23 L HA 0.496 4.837 4.340 0.002 0.000 0.288 23 L C -0.835 175.786 176.870 -0.414 0.000 1.058 23 L CA -0.139 54.169 54.840 -0.886 0.000 0.809 23 L CB 0.077 41.251 42.059 -1.475 0.000 1.179 23 L HN 0.456 nan 8.230 nan 0.000 0.429 24 N N 3.727 122.119 118.700 -0.514 0.000 2.314 24 N HA 0.442 5.183 4.740 0.002 0.000 0.304 24 N C -1.436 173.860 175.510 -0.357 0.000 1.073 24 N CA -0.336 52.441 53.050 -0.456 0.000 0.822 24 N CB 1.891 39.852 38.487 -0.878 0.000 1.280 24 N HN 0.620 nan 8.380 nan 0.000 0.489 25 c N 3.151 121.728 118.600 -0.037 0.000 2.383 25 c HA 0.418 4.989 4.570 0.002 0.000 0.330 25 c C -1.194 173.103 174.090 0.345 0.000 1.168 25 c CA -0.742 55.664 56.329 0.128 0.000 1.374 25 c CB -1.173 41.383 42.510 0.077 0.000 2.014 25 c HN 0.680 nan 8.230 nan 0.000 0.439 26 Y N 6.808 127.282 120.300 0.289 0.000 2.353 26 Y HA 0.595 5.145 4.550 0.001 0.000 0.340 26 Y C -0.112 175.964 175.900 0.294 0.000 0.972 26 Y CA -0.654 57.646 58.100 0.333 0.000 1.157 26 Y CB 1.194 39.888 38.460 0.390 0.000 1.157 26 Y HN 0.651 nan 8.280 nan 0.000 0.495 27 V N 3.649 123.598 119.914 0.057 0.000 2.483 27 V HA 0.939 5.060 4.120 0.002 0.000 0.295 27 V C -0.406 175.694 176.094 0.010 0.000 1.035 27 V CA -0.258 62.052 62.300 0.017 0.000 0.896 27 V CB 0.826 32.667 31.823 0.030 0.000 0.986 27 V HN 0.852 nan 8.190 nan 0.000 0.447 28 S N 1.530 117.263 115.700 0.055 0.000 2.656 28 S HA 0.824 5.295 4.470 0.002 0.000 0.273 28 S C 0.589 175.297 174.600 0.181 0.000 1.168 28 S CA 0.016 58.255 58.200 0.065 0.000 0.817 28 S CB 1.146 64.177 63.200 -0.282 0.000 1.146 28 S HN 2.620 nan 8.310 nan 0.000 0.475 29 G N 0.307 109.150 108.800 0.071 0.000 2.153 29 G HA2 -0.190 3.771 3.960 0.002 0.000 0.252 29 G HA3 -0.190 3.771 3.960 0.002 0.000 0.252 29 G C -0.218 174.765 174.900 0.137 0.000 0.994 29 G CA 0.726 45.872 45.100 0.077 0.000 0.698 29 G HN 1.652 nan 8.290 nan 0.000 0.521 30 F N -1.218 118.777 119.950 0.076 0.000 2.497 30 F HA 0.921 5.450 4.527 0.004 0.000 0.331 30 F C 0.090 176.046 175.800 0.260 0.000 1.060 30 F CA -1.999 56.029 58.000 0.047 0.000 0.989 30 F CB 1.452 40.301 39.000 -0.251 0.000 1.245 30 F HN 0.177 nan 8.300 nan 0.000 0.486 31 H N 0.992 120.336 119.070 0.455 0.000 3.129 31 H HA 0.304 4.861 4.556 0.001 0.000 0.342 31 H C -3.034 172.591 175.328 0.494 0.000 1.092 31 H CA -1.516 54.809 56.048 0.462 0.000 1.310 31 H CB 2.930 32.829 29.762 0.229 0.000 1.932 31 H HN 0.490 nan 8.280 nan 0.000 0.507 32 P HA -0.001 nan 4.420 nan 0.000 0.282 32 P C 0.714 178.154 177.300 0.233 0.000 1.286 32 P CA -0.008 63.224 63.100 0.219 0.000 0.777 32 P CB 0.837 32.630 31.700 0.156 0.000 1.184 33 S N -2.475 113.093 115.700 -0.220 0.000 2.496 33 S HA -0.023 4.448 4.470 0.002 0.000 0.224 33 S C 0.484 175.087 174.600 0.006 0.000 0.996 33 S CA 0.058 58.006 58.200 -0.420 0.000 0.927 33 S CB -0.785 61.679 63.200 -1.227 0.000 0.774 33 S HN 0.336 nan 8.310 nan 0.000 0.524 34 D N 1.834 122.244 120.400 0.016 0.000 2.434 34 D HA 0.323 4.964 4.640 0.002 0.000 0.252 34 D C -0.419 175.929 176.300 0.081 0.000 1.185 34 D CA 0.639 54.649 54.000 0.017 0.000 0.886 34 D CB 0.734 41.517 40.800 -0.028 0.000 1.148 34 D HN 0.418 nan 8.370 nan 0.000 0.483 35 I N 0.900 121.491 120.570 0.036 0.000 2.785 35 I HA 0.096 4.267 4.170 0.002 0.000 0.293 35 I C -1.400 174.679 176.117 -0.063 0.000 1.446 35 I CA -0.613 60.673 61.300 -0.023 0.000 1.028 35 I CB 2.057 39.924 38.000 -0.221 0.000 1.349 35 I HN 0.145 nan 8.210 nan 0.000 0.438 36 E N 6.209 126.341 120.200 -0.113 0.000 2.171 36 E HA 0.621 4.972 4.350 0.002 0.000 0.271 36 E C -1.475 174.958 176.600 -0.277 0.000 0.916 36 E CA -0.867 55.442 56.400 -0.151 0.000 0.774 36 E CB 3.021 32.654 29.700 -0.111 0.000 1.128 36 E HN 0.259 nan 8.360 nan 0.000 0.403 37 V N 3.072 122.711 119.914 -0.458 0.000 2.569 37 V HA 0.262 4.383 4.120 0.002 0.000 0.301 37 V C -0.942 174.851 176.094 -0.503 0.000 1.044 37 V CA -0.888 61.013 62.300 -0.666 0.000 0.874 37 V CB 1.999 32.955 31.823 -1.446 0.000 1.002 37 V HN 0.654 nan 8.190 nan 0.000 0.424 38 D N 4.207 124.433 120.400 -0.291 0.000 2.362 38 D HA 0.559 5.200 4.640 0.002 0.000 0.247 38 D C -0.647 175.582 176.300 -0.118 0.000 1.050 38 D CA -0.270 53.630 54.000 -0.166 0.000 0.839 38 D CB 2.822 43.560 40.800 -0.105 0.000 1.283 38 D HN 0.304 nan 8.370 nan 0.000 0.477 39 L N 2.487 123.665 121.223 -0.074 0.000 2.295 39 L HA 0.481 4.822 4.340 0.002 0.000 0.285 39 L C -0.198 176.675 176.870 0.005 0.000 1.035 39 L CA -0.626 54.189 54.840 -0.042 0.000 0.806 39 L CB 1.031 43.056 42.059 -0.056 0.000 1.214 39 L HN 0.145 nan 8.230 nan 0.000 0.426 40 L N 3.554 124.803 121.223 0.044 0.000 2.319 40 L HA 0.583 4.924 4.340 0.002 0.000 0.267 40 L C -0.357 176.563 176.870 0.083 0.000 1.011 40 L CA -0.833 54.037 54.840 0.050 0.000 0.818 40 L CB 2.180 44.247 42.059 0.014 0.000 1.316 40 L HN 0.494 nan 8.230 nan 0.000 0.432 41 K N 1.929 122.316 120.400 -0.022 0.000 2.616 41 K HA 0.311 4.632 4.320 0.002 0.000 0.241 41 K C -0.658 175.827 176.600 -0.191 0.000 0.961 41 K CA -0.367 55.776 56.287 -0.241 0.000 0.942 41 K CB 0.540 32.971 32.500 -0.116 0.000 1.153 41 K HN 0.739 nan 8.250 nan 0.000 0.452 42 N N 2.991 121.564 118.700 -0.211 0.000 2.758 42 N HA -0.231 4.510 4.740 0.002 0.000 0.248 42 N C 0.495 175.965 175.510 -0.066 0.000 1.076 42 N CA 0.589 53.569 53.050 -0.118 0.000 0.696 42 N CB -0.866 37.558 38.487 -0.105 0.000 0.979 42 N HN 1.056 nan 8.380 nan 0.000 0.550 43 G N -0.831 107.937 108.800 -0.052 0.000 2.212 43 G HA2 -0.395 3.566 3.960 0.002 0.000 0.266 43 G HA3 -0.395 3.566 3.960 0.002 0.000 0.266 43 G C 0.012 174.896 174.900 -0.025 0.000 0.978 43 G CA 0.757 45.840 45.100 -0.029 0.000 0.632 43 G HN 0.564 nan 8.290 nan 0.000 0.537 44 E N 0.229 120.410 120.200 -0.032 0.000 2.338 44 E HA 0.534 4.885 4.350 0.002 0.000 0.272 44 E C 0.708 177.303 176.600 -0.008 0.000 1.029 44 E CA -0.665 55.724 56.400 -0.019 0.000 0.872 44 E CB 0.344 30.032 29.700 -0.020 0.000 1.015 44 E HN 0.372 nan 8.360 nan 0.000 0.417 45 R N 5.236 125.732 120.500 -0.008 0.000 2.325 45 R HA 0.189 4.530 4.340 0.002 0.000 0.323 45 R C -0.449 175.853 176.300 0.002 0.000 1.177 45 R CA -0.199 55.896 56.100 -0.008 0.000 1.018 45 R CB -0.448 29.842 30.300 -0.017 0.000 1.070 45 R HN 0.557 nan 8.270 nan 0.000 0.495 46 I N 3.496 124.076 120.570 0.016 0.000 2.775 46 I HA -0.096 4.075 4.170 0.002 0.000 0.290 46 I C 0.597 176.719 176.117 0.008 0.000 1.203 46 I CA 0.916 62.232 61.300 0.027 0.000 1.433 46 I CB 0.427 38.455 38.000 0.047 0.000 1.354 46 I HN 0.587 nan 8.210 nan 0.000 0.579 47 E N 5.365 125.571 120.200 0.009 0.000 2.249 47 E HA 0.393 4.744 4.350 0.002 0.000 0.263 47 E C -0.515 176.085 176.600 0.000 0.000 0.950 47 E CA -0.998 55.403 56.400 0.001 0.000 0.827 47 E CB 1.377 31.078 29.700 0.002 0.000 1.220 47 E HN 0.359 nan 8.360 nan 0.000 0.411 48 K N -0.253 120.144 120.400 -0.005 0.000 3.200 48 K HA -0.120 4.201 4.320 0.002 0.000 0.272 48 K C -1.041 175.540 176.600 -0.032 0.000 1.150 48 K CA -0.093 56.187 56.287 -0.011 0.000 0.801 48 K CB -1.326 31.172 32.500 -0.003 0.000 1.269 48 K HN 0.225 nan 8.250 nan 0.000 0.500 49 V N 1.200 121.095 119.914 -0.031 0.000 2.465 49 V HA 0.179 4.300 4.120 0.002 0.000 0.279 49 V C 0.709 176.744 176.094 -0.098 0.000 1.045 49 V CA -0.121 62.143 62.300 -0.060 0.000 0.938 49 V CB 1.557 33.387 31.823 0.012 0.000 0.986 49 V HN 0.191 nan 8.190 nan 0.000 0.467 50 E N 2.525 122.526 120.200 -0.331 0.000 2.232 50 E HA 0.667 5.018 4.350 0.002 0.000 0.264 50 E C -0.966 175.419 176.600 -0.359 0.000 0.973 50 E CA -0.687 55.498 56.400 -0.358 0.000 0.849 50 E CB 1.858 31.227 29.700 -0.553 0.000 1.198 50 E HN 0.973 nan 8.360 nan 0.000 0.407 51 H N -2.392 116.479 119.070 -0.331 0.000 2.980 51 H HA 0.527 5.084 4.556 0.003 0.000 0.367 51 H C -0.788 174.517 175.328 -0.039 0.000 1.206 51 H CA -1.223 54.652 56.048 -0.287 0.000 1.126 51 H CB 1.093 30.270 29.762 -0.975 0.000 1.838 51 H HN 0.455 nan 8.280 nan 0.000 0.552 52 S N 0.583 116.263 115.700 -0.033 0.000 2.617 52 S HA 0.091 4.562 4.470 0.002 0.000 0.259 52 S C -0.307 174.179 174.600 -0.190 0.000 1.301 52 S CA -0.860 57.302 58.200 -0.064 0.000 0.984 52 S CB 0.548 63.780 63.200 0.053 0.000 0.954 52 S HN 0.656 nan 8.310 nan 0.000 0.572 53 D N 0.920 121.244 120.400 -0.126 0.000 2.308 53 D HA 0.187 4.828 4.640 0.002 0.000 0.251 53 D C 0.024 176.278 176.300 -0.076 0.000 1.127 53 D CA -0.393 53.533 54.000 -0.122 0.000 0.876 53 D CB 0.632 41.380 40.800 -0.088 0.000 1.176 53 D HN 0.473 nan 8.370 nan 0.000 0.446 54 L N 2.371 123.567 121.223 -0.046 0.000 2.700 54 L HA -0.035 4.306 4.340 0.002 0.000 0.276 54 L C 0.247 177.101 176.870 -0.026 0.000 1.200 54 L CA 1.044 55.877 54.840 -0.011 0.000 0.951 54 L CB -0.204 41.858 42.059 0.004 0.000 1.226 54 L HN 0.293 nan 8.230 nan 0.000 0.489 55 S N 4.124 119.713 115.700 -0.185 0.000 2.732 55 S HA 0.913 5.384 4.470 0.002 0.000 0.293 55 S C -0.975 173.409 174.600 -0.359 0.000 1.159 55 S CA -0.458 57.534 58.200 -0.347 0.000 0.847 55 S CB 1.014 63.882 63.200 -0.552 0.000 1.169 55 S HN 0.534 nan 8.310 nan 0.000 0.501 56 F N -0.102 119.641 119.950 -0.346 0.000 2.686 56 F HA 0.822 5.351 4.527 0.003 0.000 0.311 56 F C -0.317 175.489 175.800 0.010 0.000 1.128 56 F CA -0.861 56.987 58.000 -0.253 0.000 0.946 56 F CB 0.827 39.548 39.000 -0.465 0.000 1.336 56 F HN 0.573 nan 8.300 nan 0.000 0.457 57 S N 0.174 116.063 115.700 0.314 0.000 2.758 57 S HA 0.443 4.914 4.470 0.002 0.000 0.292 57 S C 0.621 175.212 174.600 -0.015 0.000 1.131 57 S CA -0.873 57.412 58.200 0.142 0.000 0.997 57 S CB 1.421 64.686 63.200 0.108 0.000 1.111 57 S HN 0.695 nan 8.310 nan 0.000 0.552 58 K N 1.048 121.363 120.400 -0.142 0.000 2.173 58 K HA -0.169 4.152 4.320 0.002 0.000 0.207 58 K C 1.059 177.352 176.600 -0.511 0.000 1.046 58 K CA 1.900 57.993 56.287 -0.324 0.000 0.929 58 K CB -0.658 31.716 32.500 -0.210 0.000 0.720 58 K HN 0.861 nan 8.250 nan 0.000 0.453 59 D N -1.813 118.415 120.400 -0.288 0.000 2.328 59 D HA -0.118 4.523 4.640 0.002 0.000 0.226 59 D C 0.142 176.391 176.300 -0.085 0.000 1.066 59 D CA -0.131 53.750 54.000 -0.198 0.000 0.861 59 D CB -0.401 40.374 40.800 -0.041 0.000 0.912 59 D HN 0.343 nan 8.370 nan 0.000 0.521 60 W N 0.131 121.392 121.300 -0.065 0.000 1.828 60 W HA -0.283 4.376 4.660 -0.001 0.000 0.253 60 W C 0.309 176.584 176.519 -0.407 0.000 1.019 60 W CA 0.496 57.660 57.345 -0.301 0.000 0.447 60 W CB -2.451 26.808 29.460 -0.334 0.000 2.033 60 W HN 0.199 nan 8.180 nan 0.000 1.268 61 S N 0.949 116.626 115.700 -0.038 0.000 2.548 61 S HA 0.572 5.043 4.470 0.002 0.000 0.277 61 S C -0.094 174.331 174.600 -0.292 0.000 1.315 61 S CA -0.705 57.415 58.200 -0.133 0.000 1.050 61 S CB 0.675 63.871 63.200 -0.006 0.000 0.918 61 S HN 0.068 nan 8.310 nan 0.000 0.497 62 F N 1.931 121.644 119.950 -0.396 0.000 2.403 62 F HA 0.502 5.030 4.527 0.001 0.000 0.320 62 F C 0.343 175.766 175.800 -0.629 0.000 1.176 62 F CA -0.418 57.238 58.000 -0.573 0.000 1.206 62 F CB 0.464 38.966 39.000 -0.829 0.000 1.235 62 F HN 0.766 nan 8.300 nan 0.000 0.565 63 Y N -0.585 119.684 120.300 -0.051 0.000 2.519 63 Y HA 0.800 5.350 4.550 -0.000 0.000 0.336 63 Y C -2.099 173.961 175.900 0.267 0.000 1.089 63 Y CA -1.977 56.164 58.100 0.069 0.000 1.025 63 Y CB 0.883 39.368 38.460 0.042 0.000 1.318 63 Y HN 0.470 nan 8.280 nan 0.000 0.452 64 L N 4.011 125.551 121.223 0.528 0.000 2.434 64 L HA 0.574 4.915 4.340 0.002 0.000 0.260 64 L C -1.666 175.550 176.870 0.576 0.000 0.983 64 L CA -1.147 53.972 54.840 0.466 0.000 0.820 64 L CB 2.580 44.884 42.059 0.408 0.000 1.361 64 L HN 0.723 nan 8.230 nan 0.000 0.410 65 L N 1.880 123.378 121.223 0.458 0.000 2.305 65 L HA 0.555 4.896 4.340 0.002 0.000 0.284 65 L C -1.375 175.710 176.870 0.358 0.000 1.013 65 L CA 0.020 55.136 54.840 0.460 0.000 0.819 65 L CB 1.019 43.234 42.059 0.260 0.000 1.227 65 L HN 0.274 nan 8.230 nan 0.000 0.417 66 Y N 5.229 125.726 120.300 0.327 0.000 2.387 66 Y HA 0.653 5.205 4.550 0.003 0.000 0.336 66 Y C -0.532 175.554 175.900 0.310 0.000 1.067 66 Y CA -0.045 58.227 58.100 0.287 0.000 1.114 66 Y CB 1.602 40.133 38.460 0.118 0.000 1.208 66 Y HN 0.614 nan 8.280 nan 0.000 0.458 67 Y N -1.212 119.176 120.300 0.147 0.000 2.670 67 Y HA 0.802 5.353 4.550 0.001 0.000 0.334 67 Y C -1.017 174.937 175.900 0.089 0.000 1.185 67 Y CA -1.613 56.522 58.100 0.059 0.000 1.053 67 Y CB 1.612 40.082 38.460 0.016 0.000 1.298 67 Y HN 0.537 nan 8.280 nan 0.000 0.459 68 T N 0.600 115.276 114.554 0.203 0.000 2.893 68 T HA 0.240 4.591 4.350 0.002 0.000 0.337 68 T C -2.003 172.809 174.700 0.186 0.000 1.587 68 T CA -0.704 61.468 62.100 0.121 0.000 1.066 68 T CB 1.510 70.377 68.868 -0.001 0.000 1.414 68 T HN 0.952 nan 8.240 nan 0.000 0.488 69 E N 2.795 123.048 120.200 0.088 0.000 2.354 69 E HA 0.516 4.867 4.350 0.002 0.000 0.269 69 E C -0.930 175.645 176.600 -0.043 0.000 1.036 69 E CA -0.137 56.124 56.400 -0.232 0.000 0.876 69 E CB 0.453 29.994 29.700 -0.265 0.000 1.009 69 E HN 0.514 nan 8.360 nan 0.000 0.416 70 F N -0.193 119.515 119.950 -0.403 0.000 2.713 70 F HA 0.504 5.032 4.527 0.001 0.000 0.311 70 F C -1.466 174.165 175.800 -0.282 0.000 1.141 70 F CA -1.058 56.750 58.000 -0.320 0.000 0.939 70 F CB 1.244 39.947 39.000 -0.495 0.000 1.325 70 F HN 0.071 nan 8.300 nan 0.000 0.453 71 T N 4.029 118.274 114.554 -0.514 0.000 2.912 71 T HA 0.436 4.787 4.350 0.002 0.000 0.326 71 T C -2.885 171.583 174.700 -0.388 0.000 1.080 71 T CA -1.113 60.667 62.100 -0.534 0.000 1.000 71 T CB 1.127 69.869 68.868 -0.210 0.000 1.008 71 T HN 0.484 nan 8.240 nan 0.000 0.473 72 P HA 0.295 nan 4.420 nan 0.000 0.271 72 P C -0.379 177.001 177.300 0.133 0.000 1.216 72 P CA -0.066 63.042 63.100 0.013 0.000 0.771 72 P CB 0.925 32.695 31.700 0.116 0.000 0.864 73 T N 1.333 116.040 114.554 0.256 0.000 2.807 73 T HA 0.212 4.563 4.350 0.002 0.000 0.277 73 T C 1.147 175.951 174.700 0.174 0.000 1.006 73 T CA -0.445 61.751 62.100 0.160 0.000 1.006 73 T CB 1.442 70.386 68.868 0.126 0.000 1.274 73 T HN 0.336 nan 8.240 nan 0.000 0.569 74 E N -0.093 120.173 120.200 0.109 0.000 2.276 74 E HA -0.007 4.344 4.350 0.002 0.000 0.193 74 E C 1.884 178.530 176.600 0.076 0.000 0.983 74 E CA 0.400 56.851 56.400 0.086 0.000 0.861 74 E CB 0.204 29.935 29.700 0.053 0.000 0.817 74 E HN 0.503 nan 8.360 nan 0.000 0.485 75 K N 0.452 120.894 120.400 0.070 0.000 2.211 75 K HA 0.071 4.392 4.320 0.002 0.000 0.201 75 K C 0.410 177.037 176.600 0.045 0.000 1.052 75 K CA 0.440 56.755 56.287 0.047 0.000 0.973 75 K CB 0.146 32.666 32.500 0.033 0.000 0.766 75 K HN -0.117 nan 8.250 nan 0.000 0.466 76 D N 2.485 122.927 120.400 0.070 0.000 2.382 76 D HA 0.090 4.731 4.640 0.002 0.000 0.245 76 D C -0.541 175.770 176.300 0.018 0.000 1.120 76 D CA 0.381 54.385 54.000 0.007 0.000 0.890 76 D CB 1.095 41.906 40.800 0.018 0.000 1.201 76 D HN 0.195 nan 8.370 nan 0.000 0.433 77 E N 1.160 121.280 120.200 -0.133 0.000 2.199 77 E HA 0.371 4.722 4.350 0.002 0.000 0.269 77 E C -0.994 175.483 176.600 -0.205 0.000 0.899 77 E CA -0.689 55.693 56.400 -0.031 0.000 0.772 77 E CB 1.647 31.346 29.700 -0.001 0.000 1.155 77 E HN 0.330 nan 8.360 nan 0.000 0.408 78 Y N 0.462 120.910 120.300 0.247 0.000 2.524 78 Y HA 0.731 5.282 4.550 0.002 0.000 0.344 78 Y C 0.069 176.061 175.900 0.153 0.000 1.012 78 Y CA -0.606 57.590 58.100 0.161 0.000 1.068 78 Y CB 2.337 40.853 38.460 0.093 0.000 1.249 78 Y HN 0.650 nan 8.280 nan 0.000 0.468 79 A N 0.357 123.317 122.820 0.234 0.000 2.581 79 A HA 0.680 5.001 4.320 0.002 0.000 0.290 79 A C -1.920 175.709 177.584 0.074 0.000 1.119 79 A CA -0.736 51.391 52.037 0.151 0.000 0.670 79 A CB 1.035 20.095 19.000 0.099 0.000 1.280 79 A HN 0.817 nan 8.150 nan 0.000 0.425 80 c N 0.543 119.172 118.600 0.048 0.000 2.455 80 c HA 0.857 5.428 4.570 0.002 0.000 0.320 80 c C -0.157 173.918 174.090 -0.024 0.000 1.226 80 c CA -0.483 55.842 56.329 -0.007 0.000 1.569 80 c CB 0.783 43.294 42.510 0.001 0.000 2.200 80 c HN 0.879 nan 8.230 nan 0.000 0.491 81 R N 4.791 125.251 120.500 -0.066 0.000 2.393 81 R HA 0.735 5.076 4.340 0.002 0.000 0.315 81 R C -1.864 174.366 176.300 -0.117 0.000 0.952 81 R CA -0.289 55.770 56.100 -0.069 0.000 0.842 81 R CB 1.375 31.639 30.300 -0.061 0.000 1.163 81 R HN 0.647 nan 8.270 nan 0.000 0.450 82 V N 4.499 124.351 119.914 -0.103 0.000 2.495 82 V HA 0.384 4.505 4.120 0.002 0.000 0.298 82 V C -0.477 175.560 176.094 -0.095 0.000 1.031 82 V CA -0.955 61.262 62.300 -0.138 0.000 0.871 82 V CB 1.801 33.535 31.823 -0.148 0.000 0.988 82 V HN 0.710 nan 8.190 nan 0.000 0.432 83 N N 2.660 121.301 118.700 -0.099 0.000 2.284 83 N HA 0.496 5.237 4.740 0.002 0.000 0.300 83 N C -1.356 174.151 175.510 -0.004 0.000 1.047 83 N CA -0.372 52.649 53.050 -0.048 0.000 0.821 83 N CB 1.668 40.123 38.487 -0.054 0.000 1.337 83 N HN 0.920 nan 8.380 nan 0.000 0.482 84 H N 1.778 120.788 119.070 -0.100 0.000 3.046 84 H HA 0.166 4.723 4.556 0.001 0.000 0.361 84 H C 0.144 175.451 175.328 -0.034 0.000 1.235 84 H CA -0.480 55.515 56.048 -0.088 0.000 1.146 84 H CB 1.953 31.642 29.762 -0.121 0.000 1.859 84 H HN 0.248 nan 8.280 nan 0.000 0.548 85 V N 3.238 122.820 119.914 -0.554 0.000 2.660 85 V HA -0.213 3.908 4.120 0.002 0.000 0.257 85 V C 1.915 177.924 176.094 -0.140 0.000 1.088 85 V CA 2.892 65.003 62.300 -0.314 0.000 1.106 85 V CB -0.578 31.050 31.823 -0.326 0.000 0.686 85 V HN 0.881 nan 8.190 nan 0.000 0.481 86 T N -2.604 111.940 114.554 -0.018 0.000 3.107 86 T HA 0.258 4.609 4.350 0.002 0.000 0.249 86 T C 0.393 175.157 174.700 0.107 0.000 1.096 86 T CA -0.045 62.135 62.100 0.133 0.000 1.012 86 T CB -0.275 68.770 68.868 0.295 0.000 0.977 86 T HN 0.332 nan 8.240 nan 0.000 0.527 87 L N 2.460 123.731 121.223 0.079 0.000 2.287 87 L HA 0.390 4.731 4.340 0.002 0.000 0.287 87 L C 1.520 178.403 176.870 0.020 0.000 1.022 87 L CA -0.778 54.093 54.840 0.050 0.000 0.814 87 L CB 1.675 43.763 42.059 0.047 0.000 1.217 87 L HN 0.170 nan 8.230 nan 0.000 0.420 88 S N 1.391 117.102 115.700 0.018 0.000 2.419 88 S HA -0.131 4.340 4.470 0.002 0.000 0.235 88 S C 0.562 175.163 174.600 0.002 0.000 1.019 88 S CA 0.627 58.831 58.200 0.008 0.000 0.982 88 S CB -0.230 62.975 63.200 0.009 0.000 0.789 88 S HN 0.758 nan 8.310 nan 0.000 0.490 89 Q N 0.333 120.135 119.800 0.003 0.000 2.435 89 Q HA 0.391 4.732 4.340 0.002 0.000 0.282 89 Q C -3.503 172.494 176.000 -0.004 0.000 1.020 89 Q CA -2.147 53.655 55.803 -0.003 0.000 0.820 89 Q CB 1.127 29.863 28.738 -0.003 0.000 1.436 89 Q HN 0.038 nan 8.270 nan 0.000 0.395 90 P HA -0.020 nan 4.420 nan 0.000 0.261 90 P C -0.927 176.365 177.300 -0.015 0.000 1.173 90 P CA 0.367 63.455 63.100 -0.020 0.000 0.760 90 P CB 0.559 32.242 31.700 -0.027 0.000 0.783 91 K N 3.721 124.111 120.400 -0.018 0.000 2.156 91 K HA 0.503 4.824 4.320 0.002 0.000 0.271 91 K C -0.569 176.022 176.600 -0.014 0.000 0.995 91 K CA -0.677 55.604 56.287 -0.010 0.000 0.890 91 K CB 0.590 33.086 32.500 -0.007 0.000 1.073 91 K HN 0.409 nan 8.250 nan 0.000 0.454 92 I N 4.760 125.329 120.570 -0.001 0.000 2.436 92 I HA 0.285 4.456 4.170 0.002 0.000 0.289 92 I C -1.097 175.034 176.117 0.024 0.000 1.010 92 I CA -1.186 60.117 61.300 0.006 0.000 1.098 92 I CB 1.967 39.971 38.000 0.006 0.000 1.266 92 I HN 0.370 nan 8.210 nan 0.000 0.434 93 V N 7.749 127.686 119.914 0.038 0.000 2.531 93 V HA 0.475 4.596 4.120 0.002 0.000 0.301 93 V C -0.552 175.598 176.094 0.093 0.000 1.034 93 V CA -0.514 61.824 62.300 0.062 0.000 0.865 93 V CB 1.879 33.744 31.823 0.070 0.000 0.995 93 V HN 0.782 nan 8.190 nan 0.000 0.424 94 K N 4.844 125.305 120.400 0.102 0.000 2.143 94 K HA 0.343 4.664 4.320 0.002 0.000 0.272 94 K C -0.596 176.131 176.600 0.211 0.000 1.001 94 K CA -0.638 55.736 56.287 0.146 0.000 0.915 94 K CB 1.354 33.917 32.500 0.105 0.000 1.047 94 K HN 0.677 nan 8.250 nan 0.000 0.458 95 W N 3.969 125.321 121.300 0.087 0.000 2.264 95 W HA 0.042 4.703 4.660 0.002 0.000 0.331 95 W C -0.721 175.864 176.519 0.110 0.000 1.364 95 W CA 0.331 57.736 57.345 0.100 0.000 1.253 95 W CB 0.452 29.972 29.460 0.101 0.000 1.215 95 W HN 0.652 nan 8.180 nan 0.000 0.561 96 D N 6.230 126.397 120.400 -0.387 0.000 2.471 96 D HA 0.122 4.763 4.640 0.002 0.000 0.245 96 D C 1.341 177.201 176.300 -0.734 0.000 1.116 96 D CA -0.547 53.153 54.000 -0.501 0.000 0.853 96 D CB 1.044 41.739 40.800 -0.175 0.000 1.123 96 D HN 0.686 nan 8.370 nan 0.000 0.540 97 R N 2.287 122.137 120.500 -1.083 0.000 2.303 97 R HA -0.080 4.261 4.340 0.002 0.000 0.225 97 R C -0.194 176.019 176.300 -0.145 0.000 1.114 97 R CA 0.984 56.727 56.100 -0.594 0.000 1.007 97 R CB 0.056 30.050 30.300 -0.508 0.000 0.861 97 R HN 0.152 nan 8.270 nan 0.000 0.471 98 D N 0.179 120.486 120.400 -0.156 0.000 2.328 98 D HA 0.189 4.830 4.640 0.002 0.000 0.221 98 D C 0.451 176.743 176.300 -0.013 0.000 1.072 98 D CA 0.514 54.482 54.000 -0.054 0.000 0.850 98 D CB 0.323 41.086 40.800 -0.061 0.000 0.922 98 D HN 0.328 nan 8.370 nan 0.000 0.516 99 M N 0.000 119.606 119.600 0.010 0.000 2.572 99 M HA 0.000 4.481 4.480 0.002 0.000 0.227 99 M CA 0.000 55.327 55.300 0.045 0.000 0.988 99 M CB 0.000 32.618 32.600 0.030 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411