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 3ft3_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 0.000 176.299 176.300 -0.002 0.000 1.140 0 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 0 M CB 0.000 32.603 32.600 0.005 0.000 1.302 1 I N 0.337 120.888 120.570 -0.031 0.000 2.556 1 I HA 0.477 4.643 4.170 -0.006 0.000 0.284 1 I C -0.458 175.686 176.117 0.046 0.000 1.114 1 I CA 0.402 61.688 61.300 -0.022 0.000 1.418 1 I CB 0.691 38.639 38.000 -0.087 0.000 1.394 1 I HN 0.659 nan 8.210 nan 0.000 0.552 2 Q N 6.468 126.322 119.800 0.089 0.000 2.321 2 Q HA 0.581 4.918 4.340 -0.006 0.000 0.270 2 Q C -1.210 174.903 176.000 0.187 0.000 1.032 2 Q CA -0.819 55.090 55.803 0.177 0.000 0.784 2 Q CB 2.509 31.334 28.738 0.145 0.000 1.264 2 Q HN 0.688 nan 8.270 nan 0.000 0.448 3 R N 1.140 121.801 120.500 0.269 0.000 2.534 3 R HA 0.467 4.803 4.340 -0.006 0.000 0.301 3 R C -0.688 175.743 176.300 0.218 0.000 0.961 3 R CA -0.637 55.587 56.100 0.207 0.000 0.871 3 R CB 1.866 32.273 30.300 0.178 0.000 1.170 3 R HN 0.446 nan 8.270 nan 0.000 0.446 4 T N 4.157 118.798 114.554 0.146 0.000 2.907 4 T HA 0.196 4.542 4.350 -0.006 0.000 0.298 4 T C -2.199 172.523 174.700 0.037 0.000 1.017 4 T CA -1.333 60.820 62.100 0.089 0.000 1.118 4 T CB 0.720 69.636 68.868 0.081 0.000 0.948 4 T HN 0.285 nan 8.240 nan 0.000 0.531 5 P HA 0.208 nan 4.420 nan 0.000 0.268 5 P C -0.351 176.951 177.300 0.004 0.000 1.204 5 P CA -0.291 62.785 63.100 -0.039 0.000 0.768 5 P CB 0.455 31.971 31.700 -0.306 0.000 0.842 6 K N 2.775 123.203 120.400 0.047 0.000 2.174 6 K HA 0.509 4.826 4.320 -0.006 0.000 0.275 6 K C -0.074 176.535 176.600 0.015 0.000 1.015 6 K CA -0.448 55.858 56.287 0.031 0.000 0.933 6 K CB 0.647 33.170 32.500 0.038 0.000 1.025 6 K HN 0.424 nan 8.250 nan 0.000 0.463 7 I N 2.457 123.050 120.570 0.039 0.000 2.498 7 I HA 0.195 4.362 4.170 -0.006 0.000 0.290 7 I C -0.612 175.589 176.117 0.140 0.000 1.032 7 I CA -0.681 60.659 61.300 0.067 0.000 1.073 7 I CB 1.973 39.995 38.000 0.037 0.000 1.251 7 I HN 0.387 nan 8.210 nan 0.000 0.426 8 Q N 4.886 124.833 119.800 0.245 0.000 2.337 8 Q HA 0.587 4.924 4.340 -0.006 0.000 0.270 8 Q C -1.345 174.924 176.000 0.449 0.000 1.043 8 Q CA -0.723 55.285 55.803 0.341 0.000 0.794 8 Q CB 3.685 32.646 28.738 0.370 0.000 1.281 8 Q HN 0.457 nan 8.270 nan 0.000 0.446 9 V N 4.787 124.940 119.914 0.399 0.000 2.459 9 V HA 0.737 4.853 4.120 -0.006 0.000 0.295 9 V C -1.728 174.686 176.094 0.535 0.000 1.029 9 V CA -0.211 62.286 62.300 0.328 0.000 0.874 9 V CB 0.902 32.865 31.823 0.234 0.000 0.985 9 V HN 0.762 nan 8.190 nan 0.000 0.438 10 Y N 2.364 122.788 120.300 0.207 0.000 2.741 10 Y HA 0.755 5.299 4.550 -0.010 0.000 0.339 10 Y C -0.552 175.369 175.900 0.034 0.000 1.226 10 Y CA -0.831 57.437 58.100 0.279 0.000 1.072 10 Y CB 0.769 39.355 38.460 0.210 0.000 1.331 10 Y HN 0.634 nan 8.280 nan 0.000 0.453 11 S N 0.779 116.645 115.700 0.276 0.000 2.608 11 S HA 0.444 4.911 4.470 -0.006 0.000 0.291 11 S C 0.712 175.407 174.600 0.158 0.000 1.146 11 S CA -0.531 57.725 58.200 0.092 0.000 1.043 11 S CB 2.139 65.509 63.200 0.284 0.000 1.037 11 S HN 1.037 nan 8.310 nan 0.000 0.520 12 R N 0.706 121.229 120.500 0.038 0.000 2.092 12 R HA -0.029 4.308 4.340 -0.006 0.000 0.231 12 R C 0.056 176.175 176.300 -0.301 0.000 1.119 12 R CA 1.095 57.093 56.100 -0.171 0.000 0.970 12 R CB -0.109 29.979 30.300 -0.355 0.000 0.864 12 R HN 0.793 nan 8.270 nan 0.000 0.440 13 H N -0.552 118.638 119.070 0.200 0.000 2.731 13 H HA 0.339 4.893 4.556 -0.004 0.000 0.368 13 H C -2.429 173.002 175.328 0.171 0.000 1.168 13 H CA -2.803 53.339 56.048 0.157 0.000 1.181 13 H CB 1.299 31.142 29.762 0.134 0.000 1.743 13 H HN -0.031 nan 8.280 nan 0.000 0.547 14 P HA 0.002 nan 4.420 nan 0.000 0.261 14 P C -0.674 176.754 177.300 0.213 0.000 1.173 14 P CA 0.284 63.509 63.100 0.209 0.000 0.760 14 P CB 0.280 32.068 31.700 0.146 0.000 0.783 15 A N 3.091 126.059 122.820 0.248 0.000 2.309 15 A HA 0.476 4.792 4.320 -0.006 0.000 0.298 15 A C 0.038 177.719 177.584 0.160 0.000 1.165 15 A CA -0.274 51.915 52.037 0.254 0.000 0.821 15 A CB 0.252 19.561 19.000 0.515 0.000 1.102 15 A HN 0.565 nan 8.150 nan 0.000 0.500 16 E N 1.997 122.252 120.200 0.092 0.000 2.317 16 E HA 0.293 4.639 4.350 -0.006 0.000 0.270 16 E C -0.993 175.625 176.600 0.029 0.000 0.885 16 E CA -0.918 55.517 56.400 0.058 0.000 0.760 16 E CB 1.032 30.750 29.700 0.030 0.000 1.227 16 E HN 0.675 nan 8.360 nan 0.000 0.434 17 N N 1.489 120.212 118.700 0.039 0.000 2.454 17 N HA 0.176 4.913 4.740 -0.006 0.000 0.260 17 N C 0.661 176.166 175.510 -0.007 0.000 1.218 17 N CA 1.505 54.572 53.050 0.028 0.000 0.904 17 N CB 1.105 39.618 38.487 0.043 0.000 1.065 17 N HN 0.849 nan 8.380 nan 0.000 0.462 18 G N 0.899 109.679 108.800 -0.033 0.000 2.176 18 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.253 18 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.253 18 G C -0.203 174.653 174.900 -0.073 0.000 0.979 18 G CA 0.103 45.177 45.100 -0.044 0.000 0.641 18 G HN 0.473 nan 8.290 nan 0.000 0.530 19 K N 1.187 121.529 120.400 -0.097 0.000 2.244 19 K HA 0.644 4.960 4.320 -0.006 0.000 0.260 19 K C 0.105 176.596 176.600 -0.182 0.000 0.951 19 K CA -0.517 55.706 56.287 -0.107 0.000 0.826 19 K CB 1.740 34.199 32.500 -0.068 0.000 1.108 19 K HN 0.145 nan 8.250 nan 0.000 0.433 20 S N 2.314 117.908 115.700 -0.178 0.000 2.562 20 S HA 0.213 4.680 4.470 -0.006 0.000 0.281 20 S C 0.299 174.748 174.600 -0.253 0.000 1.333 20 S CA -0.304 57.747 58.200 -0.249 0.000 1.052 20 S CB 0.349 63.427 63.200 -0.203 0.000 0.884 20 S HN 0.571 nan 8.310 nan 0.000 0.506 21 N N -0.063 118.419 118.700 -0.364 0.000 3.439 21 N HA 0.544 5.280 4.740 -0.006 0.000 0.313 21 N C -2.035 173.320 175.510 -0.258 0.000 1.598 21 N CA -0.648 52.309 53.050 -0.154 0.000 0.830 21 N CB 0.958 39.367 38.487 -0.130 0.000 1.849 21 N HN 0.423 nan 8.380 nan 0.000 0.598 22 F N 0.824 120.934 119.950 0.267 0.000 2.556 22 F HA 0.498 5.032 4.527 0.011 0.000 0.314 22 F C -0.214 175.530 175.800 -0.093 0.000 1.106 22 F CA -0.771 57.318 58.000 0.149 0.000 0.911 22 F CB 1.661 40.684 39.000 0.039 0.000 1.190 22 F HN 0.178 nan 8.300 nan 0.000 0.448 23 L N 4.567 125.588 121.223 -0.337 0.000 2.282 23 L HA 0.563 4.900 4.340 -0.006 0.000 0.288 23 L C -0.962 175.648 176.870 -0.434 0.000 1.033 23 L CA -0.274 54.034 54.840 -0.885 0.000 0.807 23 L CB 0.489 41.636 42.059 -1.520 0.000 1.209 23 L HN 0.477 nan 8.230 nan 0.000 0.423 24 N N 3.561 121.945 118.700 -0.527 0.000 2.314 24 N HA 0.434 5.171 4.740 -0.006 0.000 0.304 24 N C -1.446 173.833 175.510 -0.385 0.000 1.073 24 N CA -0.345 52.423 53.050 -0.470 0.000 0.822 24 N CB 1.969 39.914 38.487 -0.904 0.000 1.280 24 N HN 0.627 nan 8.380 nan 0.000 0.489 25 c N 3.309 121.866 118.600 -0.071 0.000 2.356 25 c HA 0.390 4.957 4.570 -0.006 0.000 0.324 25 c C -0.983 173.279 174.090 0.288 0.000 1.167 25 c CA -0.768 55.610 56.329 0.081 0.000 1.420 25 c CB -1.362 41.177 42.510 0.049 0.000 2.036 25 c HN 0.654 nan 8.230 nan 0.000 0.435 26 Y N 6.650 127.096 120.300 0.243 0.000 2.383 26 Y HA 0.547 5.087 4.550 -0.018 0.000 0.344 26 Y C -0.003 176.059 175.900 0.271 0.000 0.986 26 Y CA -0.530 57.761 58.100 0.318 0.000 1.175 26 Y CB 1.153 39.862 38.460 0.414 0.000 1.152 26 Y HN 0.664 nan 8.280 nan 0.000 0.511 27 V N 3.978 123.925 119.914 0.054 0.000 2.417 27 V HA 0.924 5.041 4.120 -0.006 0.000 0.291 27 V C -0.505 175.625 176.094 0.059 0.000 1.024 27 V CA -0.235 62.061 62.300 -0.008 0.000 0.861 27 V CB 0.790 32.581 31.823 -0.054 0.000 0.985 27 V HN 0.833 nan 8.190 nan 0.000 0.436 28 S N 2.173 117.898 115.700 0.043 0.000 2.685 28 S HA 0.896 5.362 4.470 -0.006 0.000 0.282 28 S C 0.715 175.447 174.600 0.221 0.000 1.159 28 S CA -0.028 58.231 58.200 0.099 0.000 0.833 28 S CB 1.259 64.312 63.200 -0.245 0.000 1.151 28 S HN 2.597 nan 8.310 nan 0.000 0.485 29 G N 0.076 108.945 108.800 0.116 0.000 2.162 29 G HA2 -0.196 3.761 3.960 -0.006 0.000 0.260 29 G HA3 -0.196 3.761 3.960 -0.006 0.000 0.260 29 G C -0.188 174.801 174.900 0.149 0.000 0.976 29 G CA 0.576 45.737 45.100 0.101 0.000 0.655 29 G HN 1.615 nan 8.290 nan 0.000 0.533 30 F N -0.422 119.569 119.950 0.069 0.000 2.440 30 F HA 0.905 5.423 4.527 -0.016 0.000 0.328 30 F C 0.065 176.027 175.800 0.269 0.000 1.070 30 F CA -1.951 56.070 58.000 0.034 0.000 1.011 30 F CB 1.353 40.191 39.000 -0.270 0.000 1.226 30 F HN 0.165 nan 8.300 nan 0.000 0.491 31 H N 1.654 120.965 119.070 0.401 0.000 3.137 31 H HA 0.322 4.876 4.556 -0.003 0.000 0.336 31 H C -3.050 172.579 175.328 0.503 0.000 1.055 31 H CA -1.469 54.841 56.048 0.436 0.000 1.349 31 H CB 3.026 32.899 29.762 0.184 0.000 1.939 31 H HN 0.490 nan 8.280 nan 0.000 0.487 32 P HA 0.093 nan 4.420 nan 0.000 0.289 32 P C 0.620 178.115 177.300 0.325 0.000 1.299 32 P CA -0.202 63.076 63.100 0.297 0.000 0.766 32 P CB 0.968 32.781 31.700 0.189 0.000 1.226 33 S N -2.555 113.087 115.700 -0.097 0.000 2.470 33 S HA -0.002 4.465 4.470 -0.006 0.000 0.225 33 S C 0.338 174.963 174.600 0.041 0.000 1.006 33 S CA 0.223 58.199 58.200 -0.374 0.000 0.934 33 S CB -1.027 61.413 63.200 -1.267 0.000 0.778 33 S HN 0.304 nan 8.310 nan 0.000 0.517 34 D N 1.492 121.909 120.400 0.029 0.000 2.450 34 D HA 0.545 5.182 4.640 -0.006 0.000 0.247 34 D C -0.556 175.794 176.300 0.084 0.000 1.162 34 D CA 0.579 54.590 54.000 0.018 0.000 0.879 34 D CB 0.577 41.359 40.800 -0.028 0.000 1.163 34 D HN 0.401 nan 8.370 nan 0.000 0.472 35 I N 0.998 121.576 120.570 0.014 0.000 2.842 35 I HA 0.186 4.353 4.170 -0.006 0.000 0.297 35 I C -1.389 174.657 176.117 -0.119 0.000 1.380 35 I CA -0.644 60.621 61.300 -0.058 0.000 1.018 35 I CB 1.741 39.578 38.000 -0.272 0.000 1.311 35 I HN 0.167 nan 8.210 nan 0.000 0.439 36 E N 5.582 125.688 120.200 -0.156 0.000 2.155 36 E HA 0.569 4.915 4.350 -0.006 0.000 0.264 36 E C -1.498 174.922 176.600 -0.300 0.000 0.886 36 E CA -0.615 55.675 56.400 -0.183 0.000 0.752 36 E CB 2.463 32.090 29.700 -0.122 0.000 1.133 36 E HN 0.251 nan 8.360 nan 0.000 0.414 37 V N 3.822 123.441 119.914 -0.492 0.000 2.531 37 V HA 0.354 4.470 4.120 -0.006 0.000 0.301 37 V C -0.579 175.191 176.094 -0.540 0.000 1.034 37 V CA -0.824 61.061 62.300 -0.691 0.000 0.865 37 V CB 1.851 32.834 31.823 -1.401 0.000 0.995 37 V HN 0.673 nan 8.190 nan 0.000 0.424 38 D N 3.968 124.184 120.400 -0.307 0.000 2.619 38 D HA 0.561 5.197 4.640 -0.006 0.000 0.241 38 D C -0.800 175.431 176.300 -0.116 0.000 1.087 38 D CA -0.372 53.525 54.000 -0.170 0.000 0.851 38 D CB 3.071 43.809 40.800 -0.104 0.000 1.474 38 D HN 0.296 nan 8.370 nan 0.000 0.478 39 L N 1.794 122.980 121.223 -0.062 0.000 2.307 39 L HA 0.469 4.805 4.340 -0.006 0.000 0.282 39 L C -0.283 176.586 176.870 -0.001 0.000 1.051 39 L CA -0.640 54.179 54.840 -0.034 0.000 0.804 39 L CB 1.016 43.051 42.059 -0.040 0.000 1.197 39 L HN 0.126 nan 8.230 nan 0.000 0.431 40 L N 3.691 124.929 121.223 0.025 0.000 2.346 40 L HA 0.534 4.871 4.340 -0.006 0.000 0.276 40 L C -0.327 176.571 176.870 0.047 0.000 1.006 40 L CA -0.629 54.226 54.840 0.026 0.000 0.817 40 L CB 1.931 43.993 42.059 0.007 0.000 1.272 40 L HN 0.504 nan 8.230 nan 0.000 0.421 41 K N 3.424 123.816 120.400 -0.014 0.000 2.339 41 K HA 0.264 4.581 4.320 -0.006 0.000 0.264 41 K C -0.402 176.092 176.600 -0.177 0.000 0.986 41 K CA -0.504 55.665 56.287 -0.196 0.000 0.866 41 K CB 0.647 33.093 32.500 -0.091 0.000 1.103 41 K HN 0.635 nan 8.250 nan 0.000 0.441 42 N N 3.382 121.949 118.700 -0.222 0.000 2.714 42 N HA -0.229 4.508 4.740 -0.006 0.000 0.252 42 N C 0.598 176.069 175.510 -0.064 0.000 1.014 42 N CA 1.458 54.437 53.050 -0.119 0.000 0.735 42 N CB -1.249 37.176 38.487 -0.105 0.000 0.924 42 N HN 1.115 nan 8.380 nan 0.000 0.540 43 G N -1.109 107.662 108.800 -0.049 0.000 2.220 43 G HA2 -0.357 3.600 3.960 -0.006 0.000 0.269 43 G HA3 -0.357 3.600 3.960 -0.006 0.000 0.269 43 G C -0.051 174.835 174.900 -0.024 0.000 0.977 43 G CA 0.887 45.971 45.100 -0.027 0.000 0.634 43 G HN 0.602 nan 8.290 nan 0.000 0.539 44 E N 0.233 120.416 120.200 -0.028 0.000 2.266 44 E HA 0.419 4.766 4.350 -0.006 0.000 0.277 44 E C 0.544 177.138 176.600 -0.010 0.000 1.018 44 E CA -0.846 55.543 56.400 -0.018 0.000 0.840 44 E CB 1.003 30.693 29.700 -0.017 0.000 1.082 44 E HN 0.331 nan 8.360 nan 0.000 0.395 45 R N 3.567 124.062 120.500 -0.007 0.000 2.296 45 R HA 0.131 4.467 4.340 -0.006 0.000 0.323 45 R C -0.479 175.826 176.300 0.007 0.000 1.067 45 R CA -0.294 55.803 56.100 -0.005 0.000 0.946 45 R CB 0.097 30.391 30.300 -0.011 0.000 0.991 45 R HN 0.485 nan 8.270 nan 0.000 0.448 46 I N 4.856 125.437 120.570 0.017 0.000 2.556 46 I HA -0.067 4.099 4.170 -0.006 0.000 0.284 46 I C 1.324 177.452 176.117 0.019 0.000 1.114 46 I CA 0.346 61.664 61.300 0.030 0.000 1.418 46 I CB 1.243 39.272 38.000 0.048 0.000 1.394 46 I HN 0.718 nan 8.210 nan 0.000 0.552 47 E N 4.584 124.795 120.200 0.019 0.000 2.140 47 E HA -0.082 4.265 4.350 -0.006 0.000 0.191 47 E C 0.930 177.537 176.600 0.011 0.000 0.973 47 E CA 0.426 56.834 56.400 0.014 0.000 0.829 47 E CB 0.111 29.819 29.700 0.013 0.000 0.781 47 E HN 0.429 nan 8.360 nan 0.000 0.466 48 K N 2.238 122.645 120.400 0.011 0.000 3.006 48 K HA 0.145 4.462 4.320 -0.006 0.000 0.265 48 K C -1.008 175.580 176.600 -0.021 0.000 1.279 48 K CA -0.090 56.198 56.287 0.002 0.000 1.229 48 K CB 0.031 32.538 32.500 0.013 0.000 1.555 48 K HN -0.156 nan 8.250 nan 0.000 0.300 49 V N 2.291 122.190 119.914 -0.025 0.000 2.398 49 V HA 0.253 4.369 4.120 -0.006 0.000 0.286 49 V C -0.169 175.858 176.094 -0.112 0.000 1.026 49 V CA -0.705 61.563 62.300 -0.054 0.000 0.868 49 V CB 1.511 33.351 31.823 0.027 0.000 0.982 49 V HN 0.472 nan 8.190 nan 0.000 0.443 50 E N 3.784 123.760 120.200 -0.374 0.000 2.264 50 E HA 0.649 4.996 4.350 -0.006 0.000 0.260 50 E C -1.002 175.216 176.600 -0.636 0.000 0.961 50 E CA -0.767 55.327 56.400 -0.511 0.000 0.834 50 E CB 2.052 31.361 29.700 -0.652 0.000 1.230 50 E HN 0.904 nan 8.360 nan 0.000 0.412 51 H N -1.844 116.919 119.070 -0.513 0.000 3.016 51 H HA 0.390 4.958 4.556 0.018 0.000 0.362 51 H C -0.870 174.382 175.328 -0.126 0.000 1.233 51 H CA -0.998 54.756 56.048 -0.490 0.000 1.124 51 H CB 1.026 30.067 29.762 -1.200 0.000 1.850 51 H HN 0.547 nan 8.280 nan 0.000 0.549 52 S N 1.003 116.752 115.700 0.082 0.000 2.608 52 S HA 0.087 4.553 4.470 -0.006 0.000 0.261 52 S C -0.150 174.474 174.600 0.041 0.000 1.314 52 S CA -0.717 57.528 58.200 0.076 0.000 0.992 52 S CB 0.577 63.866 63.200 0.149 0.000 0.935 52 S HN 0.590 nan 8.310 nan 0.000 0.564 53 D N 0.953 121.360 120.400 0.011 0.000 2.351 53 D HA 0.194 4.831 4.640 -0.006 0.000 0.251 53 D C 0.065 176.371 176.300 0.010 0.000 1.137 53 D CA -0.346 53.659 54.000 0.009 0.000 0.879 53 D CB 0.695 41.486 40.800 -0.015 0.000 1.181 53 D HN 0.492 nan 8.370 nan 0.000 0.448 54 L N 2.288 123.528 121.223 0.028 0.000 2.628 54 L HA 0.025 4.361 4.340 -0.006 0.000 0.274 54 L C 0.189 177.023 176.870 -0.060 0.000 1.209 54 L CA 1.054 55.887 54.840 -0.011 0.000 0.930 54 L CB 0.067 42.115 42.059 -0.018 0.000 1.183 54 L HN 0.253 nan 8.230 nan 0.000 0.492 55 S N 3.736 119.291 115.700 -0.241 0.000 2.851 55 S HA 0.902 5.368 4.470 -0.006 0.000 0.313 55 S C -1.199 173.217 174.600 -0.306 0.000 1.163 55 S CA -0.342 57.646 58.200 -0.352 0.000 0.850 55 S CB 0.926 63.826 63.200 -0.499 0.000 1.245 55 S HN 0.575 nan 8.310 nan 0.000 0.558 56 F N 0.169 120.014 119.950 -0.174 0.000 2.668 56 F HA 0.777 5.307 4.527 0.005 0.000 0.309 56 F C -0.171 175.711 175.800 0.136 0.000 1.117 56 F CA -0.878 57.094 58.000 -0.047 0.000 0.951 56 F CB 0.776 39.667 39.000 -0.182 0.000 1.323 56 F HN 0.542 nan 8.300 nan 0.000 0.451 57 S N 0.712 116.622 115.700 0.350 0.000 2.694 57 S HA 0.427 4.893 4.470 -0.006 0.000 0.278 57 S C 0.742 175.341 174.600 -0.002 0.000 1.152 57 S CA -0.630 57.666 58.200 0.160 0.000 1.010 57 S CB 1.050 64.308 63.200 0.097 0.000 1.104 57 S HN 0.666 nan 8.310 nan 0.000 0.547 58 K N 1.058 121.381 120.400 -0.127 0.000 2.280 58 K HA -0.056 4.261 4.320 -0.006 0.000 0.202 58 K C 1.107 177.406 176.600 -0.502 0.000 1.047 58 K CA 1.370 57.468 56.287 -0.316 0.000 0.942 58 K CB -0.833 31.538 32.500 -0.215 0.000 0.739 58 K HN 0.863 nan 8.250 nan 0.000 0.457 59 D N -2.096 118.137 120.400 -0.278 0.000 2.328 59 D HA -0.106 4.530 4.640 -0.006 0.000 0.226 59 D C 0.092 176.341 176.300 -0.085 0.000 1.066 59 D CA -0.212 53.669 54.000 -0.198 0.000 0.861 59 D CB -0.339 40.430 40.800 -0.051 0.000 0.912 59 D HN 0.254 nan 8.370 nan 0.000 0.521 60 W N 0.163 121.428 121.300 -0.058 0.000 1.828 60 W HA -0.283 4.371 4.660 -0.010 0.000 0.253 60 W C 0.329 176.639 176.519 -0.348 0.000 1.019 60 W CA 0.423 57.619 57.345 -0.250 0.000 0.447 60 W CB -2.432 26.837 29.460 -0.318 0.000 2.033 60 W HN 0.176 nan 8.180 nan 0.000 1.268 61 S N 0.662 116.349 115.700 -0.022 0.000 2.576 61 S HA 0.576 5.042 4.470 -0.006 0.000 0.276 61 S C -0.208 174.249 174.600 -0.237 0.000 1.339 61 S CA -0.568 57.565 58.200 -0.111 0.000 1.039 61 S CB 0.845 64.045 63.200 -0.001 0.000 0.902 61 S HN 0.060 nan 8.310 nan 0.000 0.516 62 F N 1.586 121.326 119.950 -0.351 0.000 2.371 62 F HA 0.549 5.068 4.527 -0.012 0.000 0.329 62 F C 0.218 175.713 175.800 -0.508 0.000 1.107 62 F CA -0.701 56.960 58.000 -0.564 0.000 1.137 62 F CB 0.783 39.186 39.000 -0.995 0.000 1.214 62 F HN 0.745 nan 8.300 nan 0.000 0.536 63 Y N -0.093 120.213 120.300 0.010 0.000 2.504 63 Y HA 0.830 5.367 4.550 -0.021 0.000 0.344 63 Y C -1.987 174.089 175.900 0.294 0.000 1.023 63 Y CA -1.679 56.502 58.100 0.135 0.000 1.020 63 Y CB 1.083 39.607 38.460 0.106 0.000 1.282 63 Y HN 0.466 nan 8.280 nan 0.000 0.454 64 L N 3.842 125.375 121.223 0.516 0.000 2.393 64 L HA 0.581 4.917 4.340 -0.006 0.000 0.260 64 L C -1.578 175.622 176.870 0.551 0.000 1.002 64 L CA -1.196 53.913 54.840 0.448 0.000 0.818 64 L CB 2.577 44.890 42.059 0.423 0.000 1.369 64 L HN 0.755 nan 8.230 nan 0.000 0.412 65 L N 1.966 123.459 121.223 0.450 0.000 2.319 65 L HA 0.502 4.838 4.340 -0.006 0.000 0.281 65 L C -1.391 175.677 176.870 0.330 0.000 1.005 65 L CA 0.088 55.200 54.840 0.452 0.000 0.828 65 L CB 0.933 43.197 42.059 0.341 0.000 1.227 65 L HN 0.281 nan 8.230 nan 0.000 0.415 66 Y N 5.435 125.904 120.300 0.281 0.000 2.342 66 Y HA 0.605 5.177 4.550 0.037 0.000 0.334 66 Y C -0.600 175.406 175.900 0.178 0.000 1.067 66 Y CA -0.137 58.067 58.100 0.174 0.000 1.128 66 Y CB 1.398 39.887 38.460 0.048 0.000 1.200 66 Y HN 0.617 nan 8.280 nan 0.000 0.464 67 Y N -0.672 119.687 120.300 0.098 0.000 2.609 67 Y HA 0.786 5.302 4.550 -0.058 0.000 0.336 67 Y C -0.906 175.022 175.900 0.047 0.000 1.129 67 Y CA -1.132 56.975 58.100 0.013 0.000 1.040 67 Y CB 1.963 40.410 38.460 -0.022 0.000 1.310 67 Y HN 0.529 nan 8.280 nan 0.000 0.460 68 T N 0.346 114.986 114.554 0.144 0.000 2.802 68 T HA 0.289 4.635 4.350 -0.006 0.000 0.311 68 T C -1.609 173.196 174.700 0.175 0.000 1.405 68 T CA -0.733 61.436 62.100 0.114 0.000 1.016 68 T CB 1.753 70.623 68.868 0.004 0.000 1.352 68 T HN 0.819 nan 8.240 nan 0.000 0.498 69 E N 1.262 121.532 120.200 0.116 0.000 2.383 69 E HA 0.529 4.876 4.350 -0.006 0.000 0.264 69 E C -0.747 175.861 176.600 0.013 0.000 1.050 69 E CA -0.142 56.183 56.400 -0.126 0.000 0.896 69 E CB 0.607 30.186 29.700 -0.200 0.000 0.982 69 E HN 0.426 nan 8.360 nan 0.000 0.424 70 F N -1.305 118.422 119.950 -0.371 0.000 2.779 70 F HA 0.494 5.018 4.527 -0.005 0.000 0.316 70 F C -1.444 174.165 175.800 -0.318 0.000 1.164 70 F CA -1.136 56.664 58.000 -0.333 0.000 0.924 70 F CB 1.227 39.913 39.000 -0.523 0.000 1.348 70 F HN 0.109 nan 8.300 nan 0.000 0.467 71 T N 2.982 117.146 114.554 -0.650 0.000 2.930 71 T HA 0.498 4.844 4.350 -0.006 0.000 0.313 71 T C -2.966 171.388 174.700 -0.576 0.000 1.019 71 T CA -1.096 60.620 62.100 -0.640 0.000 1.004 71 T CB 1.540 70.254 68.868 -0.258 0.000 0.987 71 T HN 0.371 nan 8.240 nan 0.000 0.456 72 P HA 0.263 nan 4.420 nan 0.000 0.267 72 P C -0.082 177.249 177.300 0.053 0.000 1.200 72 P CA -0.019 62.978 63.100 -0.172 0.000 0.772 72 P CB 0.488 32.190 31.700 0.003 0.000 0.855 73 T N -2.526 112.158 114.554 0.217 0.000 2.841 73 T HA 0.278 4.624 4.350 -0.006 0.000 0.296 73 T C 0.865 175.657 174.700 0.153 0.000 1.166 73 T CA -0.727 61.459 62.100 0.143 0.000 1.007 73 T CB 1.505 70.444 68.868 0.120 0.000 1.253 73 T HN 0.361 nan 8.240 nan 0.000 0.511 74 E N 0.616 120.872 120.200 0.094 0.000 2.077 74 E HA -0.184 4.162 4.350 -0.006 0.000 0.193 74 E C 1.631 178.277 176.600 0.076 0.000 0.989 74 E CA 1.665 58.110 56.400 0.074 0.000 0.800 74 E CB -0.014 29.714 29.700 0.046 0.000 0.746 74 E HN 0.718 nan 8.360 nan 0.000 0.452 75 K N -0.482 119.961 120.400 0.071 0.000 2.348 75 K HA 0.127 4.443 4.320 -0.006 0.000 0.194 75 K C 0.076 176.705 176.600 0.047 0.000 1.052 75 K CA -0.037 56.279 56.287 0.049 0.000 1.004 75 K CB 0.392 32.910 32.500 0.030 0.000 0.873 75 K HN -0.108 nan 8.250 nan 0.000 0.523 76 D N 2.848 123.292 120.400 0.073 0.000 2.350 76 D HA 0.098 4.734 4.640 -0.006 0.000 0.249 76 D C -0.352 175.963 176.300 0.024 0.000 1.119 76 D CA 0.256 54.253 54.000 -0.006 0.000 0.886 76 D CB 1.108 41.892 40.800 -0.026 0.000 1.195 76 D HN 0.112 nan 8.370 nan 0.000 0.437 77 E N 1.955 122.099 120.200 -0.093 0.000 2.166 77 E HA 0.298 4.645 4.350 -0.006 0.000 0.275 77 E C -0.655 175.867 176.600 -0.130 0.000 0.941 77 E CA -0.565 55.843 56.400 0.013 0.000 0.784 77 E CB 1.234 30.946 29.700 0.021 0.000 1.115 77 E HN 0.345 nan 8.360 nan 0.000 0.399 78 Y N 0.290 120.752 120.300 0.269 0.000 2.468 78 Y HA 0.668 5.215 4.550 -0.004 0.000 0.342 78 Y C 0.302 176.308 175.900 0.178 0.000 1.021 78 Y CA -0.700 57.513 58.100 0.188 0.000 1.079 78 Y CB 2.229 40.772 38.460 0.138 0.000 1.226 78 Y HN 0.631 nan 8.280 nan 0.000 0.460 79 A N 0.561 123.515 122.820 0.223 0.000 2.581 79 A HA 0.762 5.078 4.320 -0.006 0.000 0.290 79 A C -1.621 176.005 177.584 0.070 0.000 1.119 79 A CA -0.654 51.472 52.037 0.149 0.000 0.670 79 A CB 0.775 19.835 19.000 0.100 0.000 1.280 79 A HN 1.130 nan 8.150 nan 0.000 0.425 80 c N 0.169 118.795 118.600 0.044 0.000 2.397 80 c HA 0.861 5.427 4.570 -0.006 0.000 0.325 80 c C -0.322 173.746 174.090 -0.037 0.000 1.201 80 c CA -0.661 55.660 56.329 -0.014 0.000 1.377 80 c CB 0.465 42.959 42.510 -0.026 0.000 2.038 80 c HN 1.048 nan 8.230 nan 0.000 0.457 81 R N 3.446 123.905 120.500 -0.069 0.000 2.221 81 R HA 0.726 5.062 4.340 -0.006 0.000 0.327 81 R C -1.129 175.094 176.300 -0.129 0.000 1.033 81 R CA -0.218 55.836 56.100 -0.077 0.000 0.887 81 R CB 1.003 31.264 30.300 -0.064 0.000 1.057 81 R HN 0.801 nan 8.270 nan 0.000 0.455 82 V N 4.564 124.409 119.914 -0.115 0.000 2.540 82 V HA 0.377 4.493 4.120 -0.006 0.000 0.302 82 V C -0.617 175.414 176.094 -0.106 0.000 1.035 82 V CA -0.957 61.251 62.300 -0.153 0.000 0.873 82 V CB 1.745 33.467 31.823 -0.168 0.000 0.992 82 V HN 0.759 nan 8.190 nan 0.000 0.428 83 N N 2.316 120.951 118.700 -0.107 0.000 2.238 83 N HA 0.529 5.265 4.740 -0.006 0.000 0.302 83 N C -1.269 174.237 175.510 -0.007 0.000 1.072 83 N CA -0.456 52.563 53.050 -0.051 0.000 0.792 83 N CB 1.763 40.217 38.487 -0.055 0.000 1.425 83 N HN 0.924 nan 8.380 nan 0.000 0.478 84 H N 1.623 120.634 119.070 -0.100 0.000 3.017 84 H HA 0.221 4.773 4.556 -0.006 0.000 0.346 84 H C -0.056 175.252 175.328 -0.033 0.000 1.286 84 H CA -0.571 55.425 56.048 -0.085 0.000 1.120 84 H CB 1.828 31.529 29.762 -0.102 0.000 1.860 84 H HN 0.272 nan 8.280 nan 0.000 0.542 85 V N 2.471 122.069 119.914 -0.526 0.000 2.594 85 V HA -0.196 3.920 4.120 -0.006 0.000 0.253 85 V C 2.004 178.034 176.094 -0.106 0.000 1.069 85 V CA 2.920 65.050 62.300 -0.283 0.000 1.082 85 V CB -0.672 30.971 31.823 -0.300 0.000 0.680 85 V HN 0.897 nan 8.190 nan 0.000 0.469 86 T N -1.974 112.593 114.554 0.022 0.000 3.113 86 T HA 0.185 4.532 4.350 -0.006 0.000 0.256 86 T C 0.547 175.308 174.700 0.102 0.000 1.131 86 T CA 0.184 62.369 62.100 0.142 0.000 1.074 86 T CB -0.385 68.659 68.868 0.294 0.000 0.944 86 T HN 0.378 nan 8.240 nan 0.000 0.516 87 L N 1.380 122.652 121.223 0.083 0.000 2.295 87 L HA 0.434 4.770 4.340 -0.006 0.000 0.285 87 L C 1.219 178.101 176.870 0.019 0.000 1.035 87 L CA -0.755 54.114 54.840 0.048 0.000 0.806 87 L CB 1.737 43.822 42.059 0.044 0.000 1.214 87 L HN -0.003 nan 8.230 nan 0.000 0.426 88 S N 1.158 116.867 115.700 0.015 0.000 2.402 88 S HA -0.066 4.401 4.470 -0.006 0.000 0.229 88 S C 0.181 174.781 174.600 -0.001 0.000 1.021 88 S CA 0.935 59.138 58.200 0.005 0.000 0.974 88 S CB -0.005 63.199 63.200 0.007 0.000 0.800 88 S HN 0.652 nan 8.310 nan 0.000 0.484 89 Q N -0.685 119.115 119.800 -0.001 0.000 2.501 89 Q HA 0.484 4.820 4.340 -0.006 0.000 0.288 89 Q C -3.172 172.823 176.000 -0.009 0.000 1.051 89 Q CA -2.089 53.710 55.803 -0.007 0.000 0.788 89 Q CB 0.055 28.790 28.738 -0.006 0.000 1.469 89 Q HN -0.140 nan 8.270 nan 0.000 0.416 90 P HA -0.006 nan 4.420 nan 0.000 0.264 90 P C -1.019 176.269 177.300 -0.020 0.000 1.193 90 P CA -0.010 63.074 63.100 -0.026 0.000 0.763 90 P CB 0.452 32.132 31.700 -0.033 0.000 0.810 91 K N 3.693 124.078 120.400 -0.024 0.000 2.258 91 K HA 0.387 4.704 4.320 -0.006 0.000 0.284 91 K C -0.468 176.121 176.600 -0.018 0.000 1.051 91 K CA -0.376 55.902 56.287 -0.016 0.000 0.923 91 K CB 0.304 32.795 32.500 -0.016 0.000 1.046 91 K HN 0.441 nan 8.250 nan 0.000 0.474 92 I N 4.890 125.458 120.570 -0.004 0.000 2.389 92 I HA 0.222 4.388 4.170 -0.006 0.000 0.288 92 I C -0.767 175.364 176.117 0.024 0.000 0.999 92 I CA -1.139 60.163 61.300 0.004 0.000 1.129 92 I CB 1.859 39.861 38.000 0.005 0.000 1.288 92 I HN 0.243 nan 8.210 nan 0.000 0.444 93 V N 6.512 126.449 119.914 0.038 0.000 2.384 93 V HA 0.299 4.415 4.120 -0.006 0.000 0.287 93 V C 0.204 176.358 176.094 0.100 0.000 1.020 93 V CA -0.884 61.455 62.300 0.065 0.000 0.850 93 V CB 1.670 33.538 31.823 0.075 0.000 0.987 93 V HN 0.647 nan 8.190 nan 0.000 0.436 94 K N 3.272 123.734 120.400 0.103 0.000 2.270 94 K HA 0.142 4.458 4.320 -0.006 0.000 0.276 94 K C -0.608 176.121 176.600 0.215 0.000 1.023 94 K CA -0.565 55.807 56.287 0.143 0.000 0.955 94 K CB 0.734 33.291 32.500 0.095 0.000 0.975 94 K HN 0.708 nan 8.250 nan 0.000 0.471 95 W N 5.319 126.677 121.300 0.097 0.000 2.446 95 W HA 0.068 4.728 4.660 -0.000 0.000 0.316 95 W C -0.576 176.019 176.519 0.127 0.000 1.376 95 W CA -0.195 57.219 57.345 0.115 0.000 1.300 95 W CB 0.383 29.918 29.460 0.126 0.000 1.351 95 W HN 0.436 nan 8.180 nan 0.000 0.530 96 D N 5.954 126.095 120.400 -0.432 0.000 2.381 96 D HA 0.104 4.741 4.640 -0.006 0.000 0.235 96 D C 1.411 177.197 176.300 -0.856 0.000 1.068 96 D CA -0.420 53.255 54.000 -0.543 0.000 0.832 96 D CB 1.070 41.747 40.800 -0.204 0.000 1.101 96 D HN 0.687 nan 8.370 nan 0.000 0.515 97 R N 3.087 122.921 120.500 -1.110 0.000 2.200 97 R HA -0.120 4.216 4.340 -0.006 0.000 0.234 97 R C -0.194 175.993 176.300 -0.188 0.000 1.127 97 R CA 1.193 56.838 56.100 -0.760 0.000 0.989 97 R CB 0.178 30.113 30.300 -0.607 0.000 0.869 97 R HN 0.278 nan 8.270 nan 0.000 0.459 98 D N -0.078 120.217 120.400 -0.174 0.000 2.339 98 D HA 0.135 4.771 4.640 -0.006 0.000 0.217 98 D C 0.466 176.758 176.300 -0.012 0.000 1.050 98 D CA 0.531 54.497 54.000 -0.057 0.000 0.856 98 D CB 0.347 41.112 40.800 -0.059 0.000 0.922 98 D HN 0.305 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.600 119.600 -0.000 0.000 2.572 99 M HA 0.000 4.476 4.480 -0.006 0.000 0.227 99 M CA 0.000 55.328 55.300 0.046 0.000 0.988 99 M CB 0.000 32.617 32.600 0.029 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411