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 2gtw_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 0.000 176.307 176.300 0.011 0.000 1.140 0 M CA 0.000 55.301 55.300 0.001 0.000 0.988 0 M CB 0.000 32.607 32.600 0.011 0.000 1.302 1 I N 3.917 124.482 120.570 -0.008 0.000 2.683 1 I HA 0.071 4.241 4.170 0.000 0.000 0.286 1 I C -0.140 176.019 176.117 0.071 0.000 1.175 1 I CA 0.774 62.073 61.300 -0.003 0.000 1.429 1 I CB 0.537 38.481 38.000 -0.092 0.000 1.371 1 I HN 0.646 nan 8.210 nan 0.000 0.569 2 Q N 6.912 126.774 119.800 0.103 0.000 2.347 2 Q HA 0.621 4.961 4.340 0.000 0.000 0.271 2 Q C -1.131 174.988 176.000 0.198 0.000 1.064 2 Q CA -0.965 54.953 55.803 0.191 0.000 0.800 2 Q CB 2.874 31.705 28.738 0.155 0.000 1.304 2 Q HN 0.537 nan 8.270 nan 0.000 0.438 3 R N 0.740 121.413 120.500 0.288 0.000 2.628 3 R HA 0.470 4.810 4.340 0.000 0.000 0.288 3 R C -0.960 175.475 176.300 0.224 0.000 0.980 3 R CA -0.658 55.576 56.100 0.222 0.000 0.891 3 R CB 2.155 32.579 30.300 0.206 0.000 1.188 3 R HN 0.485 nan 8.270 nan 0.000 0.450 4 T N 4.578 119.219 114.554 0.144 0.000 2.884 4 T HA 0.200 4.550 4.350 0.000 0.000 0.298 4 T C -2.166 172.553 174.700 0.032 0.000 0.998 4 T CA -1.259 60.887 62.100 0.077 0.000 1.124 4 T CB 0.792 69.706 68.868 0.076 0.000 0.931 4 T HN 0.305 nan 8.240 nan 0.000 0.531 5 P HA 0.248 nan 4.420 nan 0.000 0.268 5 P C -0.670 176.635 177.300 0.007 0.000 1.204 5 P CA -0.516 62.562 63.100 -0.038 0.000 0.768 5 P CB 0.553 32.082 31.700 -0.284 0.000 0.842 6 K N 3.239 123.673 120.400 0.056 0.000 2.253 6 K HA 0.461 4.781 4.320 0.000 0.000 0.277 6 K C -0.142 176.491 176.600 0.055 0.000 1.053 6 K CA -0.289 56.032 56.287 0.057 0.000 0.892 6 K CB 0.165 32.710 32.500 0.075 0.000 1.102 6 K HN 0.395 nan 8.250 nan 0.000 0.469 7 I N 3.212 123.817 120.570 0.058 0.000 2.354 7 I HA 0.277 4.447 4.170 0.000 0.000 0.292 7 I C -0.141 176.063 176.117 0.144 0.000 0.989 7 I CA -0.618 60.728 61.300 0.078 0.000 1.188 7 I CB 1.421 39.443 38.000 0.037 0.000 1.342 7 I HN 0.304 nan 8.210 nan 0.000 0.457 8 Q N 5.453 125.396 119.800 0.238 0.000 2.356 8 Q HA 0.660 5.000 4.340 0.000 0.000 0.270 8 Q C -1.392 174.867 176.000 0.431 0.000 1.058 8 Q CA -0.890 55.100 55.803 0.312 0.000 0.802 8 Q CB 3.490 32.415 28.738 0.312 0.000 1.303 8 Q HN 0.396 nan 8.270 nan 0.000 0.444 9 V N 3.372 123.528 119.914 0.403 0.000 2.444 9 V HA 0.629 4.749 4.120 0.000 0.000 0.294 9 V C -1.141 175.244 176.094 0.484 0.000 1.022 9 V CA -0.720 61.768 62.300 0.313 0.000 0.850 9 V CB 0.476 32.435 31.823 0.227 0.000 0.992 9 V HN 0.769 nan 8.190 nan 0.000 0.426 10 Y N 1.635 122.005 120.300 0.116 0.000 2.677 10 Y HA 0.763 5.314 4.550 0.001 0.000 0.334 10 Y C -0.332 175.561 175.900 -0.012 0.000 1.196 10 Y CA -1.240 56.984 58.100 0.207 0.000 1.059 10 Y CB 0.958 39.528 38.460 0.183 0.000 1.315 10 Y HN 0.553 nan 8.280 nan 0.000 0.455 11 S N 1.010 116.853 115.700 0.238 0.000 2.617 11 S HA 0.442 4.912 4.470 0.000 0.000 0.283 11 S C 0.790 175.477 174.600 0.146 0.000 1.189 11 S CA -0.539 57.709 58.200 0.080 0.000 1.036 11 S CB 2.149 65.527 63.200 0.296 0.000 1.014 11 S HN 1.021 nan 8.310 nan 0.000 0.522 12 R N 0.578 121.094 120.500 0.027 0.000 2.081 12 R HA -0.060 4.280 4.340 0.000 0.000 0.235 12 R C 0.080 176.245 176.300 -0.225 0.000 1.131 12 R CA 1.250 57.270 56.100 -0.132 0.000 0.960 12 R CB -0.154 29.970 30.300 -0.294 0.000 0.856 12 R HN 0.768 nan 8.270 nan 0.000 0.436 13 H N -0.630 118.540 119.070 0.167 0.000 2.670 13 H HA 0.346 4.902 4.556 0.000 0.000 0.361 13 H C -2.333 173.094 175.328 0.165 0.000 1.169 13 H CA -2.883 53.246 56.048 0.136 0.000 1.198 13 H CB 1.263 31.089 29.762 0.107 0.000 1.700 13 H HN 0.009 nan 8.280 nan 0.000 0.542 14 P HA 0.020 nan 4.420 nan 0.000 0.262 14 P C -0.605 176.824 177.300 0.215 0.000 1.182 14 P CA 0.123 63.351 63.100 0.213 0.000 0.761 14 P CB 0.301 32.088 31.700 0.145 0.000 0.795 15 A N 3.283 126.258 122.820 0.258 0.000 2.401 15 A HA 0.297 4.617 4.320 0.000 0.000 0.259 15 A C 0.213 177.881 177.584 0.141 0.000 1.103 15 A CA -0.012 52.177 52.037 0.252 0.000 0.789 15 A CB -0.092 19.194 19.000 0.477 0.000 1.035 15 A HN 0.592 nan 8.150 nan 0.000 0.491 16 E N 2.872 123.120 120.200 0.080 0.000 2.263 16 E HA 0.199 4.549 4.350 0.000 0.000 0.268 16 E C -1.102 175.507 176.600 0.015 0.000 0.884 16 E CA -0.870 55.556 56.400 0.043 0.000 0.766 16 E CB 0.806 30.521 29.700 0.025 0.000 1.196 16 E HN 0.690 nan 8.360 nan 0.000 0.416 17 N N 2.399 121.114 118.700 0.025 0.000 2.411 17 N HA 0.111 4.851 4.740 0.000 0.000 0.261 17 N C 0.828 176.331 175.510 -0.011 0.000 1.248 17 N CA 1.698 54.757 53.050 0.015 0.000 0.885 17 N CB 1.044 39.550 38.487 0.031 0.000 1.062 17 N HN 0.897 nan 8.380 nan 0.000 0.471 18 G N 1.254 110.032 108.800 -0.036 0.000 2.175 18 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 18 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 18 G C 0.220 175.086 174.900 -0.057 0.000 0.982 18 G CA 0.250 45.327 45.100 -0.039 0.000 0.641 18 G HN 0.623 nan 8.290 nan 0.000 0.527 19 K N 1.230 121.585 120.400 -0.075 0.000 2.235 19 K HA 0.628 4.948 4.320 0.000 0.000 0.266 19 K C 0.605 177.128 176.600 -0.129 0.000 0.980 19 K CA -0.055 56.186 56.287 -0.076 0.000 0.849 19 K CB 1.150 33.621 32.500 -0.048 0.000 1.098 19 K HN 0.127 nan 8.250 nan 0.000 0.445 20 S N 3.211 118.843 115.700 -0.113 0.000 2.563 20 S HA 0.109 4.579 4.470 0.000 0.000 0.284 20 S C -0.334 174.206 174.600 -0.100 0.000 1.331 20 S CA -0.062 58.049 58.200 -0.149 0.000 1.047 20 S CB 0.205 63.343 63.200 -0.104 0.000 0.859 20 S HN 0.814 nan 8.310 nan 0.000 0.514 21 N N 0.995 119.606 118.700 -0.149 0.000 3.308 21 N HA 0.449 5.189 4.740 0.000 0.000 0.276 21 N C -2.163 173.388 175.510 0.068 0.000 1.533 21 N CA -0.516 52.575 53.050 0.067 0.000 0.878 21 N CB 0.580 39.039 38.487 -0.046 0.000 1.566 21 N HN 0.484 nan 8.380 nan 0.000 0.546 22 F N 0.711 120.784 119.950 0.206 0.000 2.551 22 F HA 0.547 5.074 4.527 0.000 0.000 0.316 22 F C -0.144 175.609 175.800 -0.079 0.000 1.089 22 F CA -0.739 57.333 58.000 0.120 0.000 0.915 22 F CB 1.637 40.632 39.000 -0.008 0.000 1.186 22 F HN 0.242 nan 8.300 nan 0.000 0.456 23 L N 4.482 125.497 121.223 -0.347 0.000 2.282 23 L HA 0.545 4.885 4.340 0.000 0.000 0.288 23 L C -0.981 175.624 176.870 -0.443 0.000 1.033 23 L CA -0.226 54.094 54.840 -0.867 0.000 0.807 23 L CB 0.535 41.647 42.059 -1.578 0.000 1.209 23 L HN 0.450 nan 8.230 nan 0.000 0.423 24 N N 3.520 121.898 118.700 -0.537 0.000 2.362 24 N HA 0.418 5.158 4.740 0.000 0.000 0.298 24 N C -1.446 173.844 175.510 -0.367 0.000 1.048 24 N CA -0.318 52.451 53.050 -0.468 0.000 0.858 24 N CB 1.909 39.799 38.487 -0.996 0.000 1.218 24 N HN 0.631 nan 8.380 nan 0.000 0.488 25 c N 3.683 122.260 118.600 -0.039 0.000 2.316 25 c HA 0.462 5.032 4.570 0.000 0.000 0.324 25 c C -1.018 173.264 174.090 0.320 0.000 1.226 25 c CA -0.725 55.668 56.329 0.107 0.000 1.450 25 c CB -1.259 41.287 42.510 0.061 0.000 2.123 25 c HN 0.663 nan 8.230 nan 0.000 0.454 26 Y N 6.323 126.789 120.300 0.277 0.000 2.331 26 Y HA 0.618 5.168 4.550 -0.000 0.000 0.338 26 Y C -0.174 175.888 175.900 0.270 0.000 0.992 26 Y CA -0.623 57.672 58.100 0.325 0.000 1.121 26 Y CB 1.472 40.171 38.460 0.398 0.000 1.184 26 Y HN 0.672 nan 8.280 nan 0.000 0.469 27 V N 3.435 123.290 119.914 -0.099 0.000 2.495 27 V HA 0.927 5.047 4.120 0.000 0.000 0.298 27 V C -0.587 175.454 176.094 -0.088 0.000 1.031 27 V CA -0.365 61.888 62.300 -0.079 0.000 0.871 27 V CB 0.867 32.629 31.823 -0.101 0.000 0.988 27 V HN 0.848 nan 8.190 nan 0.000 0.432 28 S N 1.856 117.565 115.700 0.015 0.000 2.618 28 S HA 0.869 5.339 4.470 0.000 0.000 0.277 28 S C 0.617 175.351 174.600 0.223 0.000 1.138 28 S CA -0.022 58.228 58.200 0.084 0.000 0.844 28 S CB 1.345 64.471 63.200 -0.124 0.000 1.127 28 S HN 2.668 nan 8.310 nan 0.000 0.474 29 G N 0.358 109.248 108.800 0.150 0.000 2.153 29 G HA2 -0.182 3.778 3.960 0.000 0.000 0.252 29 G HA3 -0.182 3.778 3.960 0.000 0.000 0.252 29 G C -0.251 174.753 174.900 0.172 0.000 0.994 29 G CA 0.550 45.725 45.100 0.126 0.000 0.698 29 G HN 1.633 nan 8.290 nan 0.000 0.521 30 F N -0.651 119.359 119.950 0.100 0.000 2.440 30 F HA 0.914 5.440 4.527 -0.000 0.000 0.328 30 F C 0.067 176.052 175.800 0.307 0.000 1.070 30 F CA -1.971 56.064 58.000 0.059 0.000 1.011 30 F CB 1.427 40.285 39.000 -0.236 0.000 1.226 30 F HN 0.168 nan 8.300 nan 0.000 0.491 31 H N 1.478 120.797 119.070 0.415 0.000 3.086 31 H HA 0.340 4.896 4.556 0.000 0.000 0.353 31 H C -2.998 172.616 175.328 0.478 0.000 1.134 31 H CA -1.504 54.810 56.048 0.443 0.000 1.248 31 H CB 3.182 33.080 29.762 0.226 0.000 1.878 31 H HN 0.490 nan 8.280 nan 0.000 0.527 32 P HA 0.052 nan 4.420 nan 0.000 0.289 32 P C 0.603 178.005 177.300 0.169 0.000 1.299 32 P CA -0.147 63.052 63.100 0.165 0.000 0.766 32 P CB 0.924 32.698 31.700 0.124 0.000 1.226 33 S N -2.687 112.867 115.700 -0.244 0.000 2.496 33 S HA -0.000 4.470 4.470 0.000 0.000 0.224 33 S C 0.568 175.166 174.600 -0.003 0.000 0.996 33 S CA 0.214 58.137 58.200 -0.462 0.000 0.927 33 S CB -0.798 61.680 63.200 -1.202 0.000 0.774 33 S HN 0.303 nan 8.310 nan 0.000 0.524 34 D N 1.762 122.155 120.400 -0.011 0.000 2.401 34 D HA 0.435 5.075 4.640 0.000 0.000 0.254 34 D C -0.578 175.742 176.300 0.035 0.000 1.192 34 D CA 0.480 54.469 54.000 -0.019 0.000 0.885 34 D CB 0.764 41.528 40.800 -0.059 0.000 1.147 34 D HN 0.412 nan 8.370 nan 0.000 0.478 35 I N 1.319 121.877 120.570 -0.020 0.000 2.775 35 I HA 0.164 4.334 4.170 0.000 0.000 0.295 35 I C -1.230 174.807 176.117 -0.134 0.000 1.287 35 I CA -0.664 60.583 61.300 -0.088 0.000 1.029 35 I CB 1.930 39.730 38.000 -0.334 0.000 1.282 35 I HN 0.110 nan 8.210 nan 0.000 0.426 36 E N 5.969 126.075 120.200 -0.156 0.000 2.158 36 E HA 0.599 4.949 4.350 0.000 0.000 0.271 36 E C -1.478 174.952 176.600 -0.283 0.000 0.911 36 E CA -0.729 55.562 56.400 -0.182 0.000 0.767 36 E CB 2.673 32.297 29.700 -0.126 0.000 1.120 36 E HN 0.252 nan 8.360 nan 0.000 0.405 37 V N 3.516 123.161 119.914 -0.447 0.000 2.525 37 V HA 0.324 4.444 4.120 0.000 0.000 0.299 37 V C -0.777 174.994 176.094 -0.538 0.000 1.034 37 V CA -0.859 61.063 62.300 -0.630 0.000 0.863 37 V CB 1.903 32.994 31.823 -1.220 0.000 0.999 37 V HN 0.691 nan 8.190 nan 0.000 0.423 38 D N 3.970 124.184 120.400 -0.310 0.000 2.619 38 D HA 0.558 5.198 4.640 0.000 0.000 0.241 38 D C -0.773 175.449 176.300 -0.130 0.000 1.087 38 D CA -0.375 53.514 54.000 -0.185 0.000 0.851 38 D CB 3.145 43.877 40.800 -0.114 0.000 1.474 38 D HN 0.303 nan 8.370 nan 0.000 0.478 39 L N 1.932 123.109 121.223 -0.077 0.000 2.312 39 L HA 0.454 4.794 4.340 0.000 0.000 0.281 39 L C -0.276 176.588 176.870 -0.010 0.000 1.070 39 L CA -0.572 54.242 54.840 -0.044 0.000 0.805 39 L CB 0.955 42.986 42.059 -0.047 0.000 1.174 39 L HN 0.132 nan 8.230 nan 0.000 0.434 40 L N 3.727 124.960 121.223 0.016 0.000 2.346 40 L HA 0.572 4.912 4.340 0.000 0.000 0.274 40 L C -0.422 176.465 176.870 0.029 0.000 1.007 40 L CA -0.718 54.131 54.840 0.015 0.000 0.818 40 L CB 1.960 44.018 42.059 -0.001 0.000 1.284 40 L HN 0.492 nan 8.230 nan 0.000 0.424 41 K N 2.759 123.136 120.400 -0.039 0.000 2.463 41 K HA 0.295 4.615 4.320 0.000 0.000 0.255 41 K C -0.479 176.017 176.600 -0.172 0.000 0.942 41 K CA -0.515 55.644 56.287 -0.214 0.000 0.814 41 K CB 0.842 33.267 32.500 -0.125 0.000 1.122 41 K HN 0.655 nan 8.250 nan 0.000 0.425 42 N N 3.139 121.714 118.700 -0.208 0.000 2.710 42 N HA -0.221 4.519 4.740 0.000 0.000 0.249 42 N C 0.529 176.001 175.510 -0.063 0.000 1.059 42 N CA 1.538 54.520 53.050 -0.114 0.000 0.720 42 N CB -1.338 37.090 38.487 -0.099 0.000 0.983 42 N HN 1.118 nan 8.380 nan 0.000 0.544 43 G N -1.135 107.634 108.800 -0.053 0.000 2.189 43 G HA2 -0.345 3.615 3.960 0.000 0.000 0.267 43 G HA3 -0.345 3.615 3.960 0.000 0.000 0.267 43 G C -0.117 174.767 174.900 -0.027 0.000 0.975 43 G CA 0.845 45.927 45.100 -0.030 0.000 0.644 43 G HN 0.589 nan 8.290 nan 0.000 0.537 44 E N -0.255 119.926 120.200 -0.031 0.000 2.191 44 E HA 0.463 4.813 4.350 0.000 0.000 0.274 44 E C 0.540 177.130 176.600 -0.016 0.000 0.948 44 E CA -1.000 55.387 56.400 -0.022 0.000 0.802 44 E CB 1.062 30.750 29.700 -0.019 0.000 1.137 44 E HN 0.278 nan 8.360 nan 0.000 0.397 45 R N 3.166 123.657 120.500 -0.014 0.000 2.489 45 R HA 0.104 4.444 4.340 0.000 0.000 0.287 45 R C -0.417 175.882 176.300 -0.001 0.000 1.053 45 R CA -0.019 56.073 56.100 -0.012 0.000 1.036 45 R CB 0.246 30.535 30.300 -0.018 0.000 0.966 45 R HN 0.480 nan 8.270 nan 0.000 0.432 46 I N 4.595 125.169 120.570 0.006 0.000 2.395 46 I HA 0.003 4.174 4.170 0.000 0.000 0.289 46 I C 1.163 177.285 176.117 0.009 0.000 1.023 46 I CA 0.112 61.422 61.300 0.017 0.000 1.350 46 I CB 1.554 39.571 38.000 0.027 0.000 1.409 46 I HN 0.724 nan 8.210 nan 0.000 0.507 47 E N 4.087 124.293 120.200 0.010 0.000 2.170 47 E HA -0.066 4.284 4.350 0.000 0.000 0.191 47 E C 0.952 177.555 176.600 0.005 0.000 0.981 47 E CA 0.519 56.923 56.400 0.007 0.000 0.830 47 E CB 0.219 29.923 29.700 0.007 0.000 0.775 47 E HN 0.384 nan 8.360 nan 0.000 0.470 48 K N 1.917 122.317 120.400 0.001 0.000 3.216 48 K HA 0.116 4.436 4.320 0.000 0.000 0.277 48 K C -1.138 175.445 176.600 -0.028 0.000 1.246 48 K CA -0.080 56.201 56.287 -0.009 0.000 1.227 48 K CB 0.017 32.514 32.500 -0.006 0.000 1.487 48 K HN -0.113 nan 8.250 nan 0.000 0.341 49 V N 1.784 121.683 119.914 -0.024 0.000 2.417 49 V HA 0.252 4.372 4.120 0.000 0.000 0.291 49 V C -0.049 175.978 176.094 -0.111 0.000 1.024 49 V CA -0.809 61.465 62.300 -0.044 0.000 0.861 49 V CB 1.595 33.444 31.823 0.043 0.000 0.985 49 V HN 0.383 nan 8.190 nan 0.000 0.436 50 E N 2.689 122.664 120.200 -0.375 0.000 2.232 50 E HA 0.695 5.045 4.350 0.000 0.000 0.265 50 E C -1.062 175.166 176.600 -0.620 0.000 1.001 50 E CA -0.677 55.380 56.400 -0.572 0.000 0.870 50 E CB 1.783 30.968 29.700 -0.858 0.000 1.175 50 E HN 0.974 nan 8.360 nan 0.000 0.407 51 H N -2.469 116.307 119.070 -0.490 0.000 3.008 51 H HA 0.462 5.018 4.556 0.000 0.000 0.354 51 H C -0.873 174.375 175.328 -0.133 0.000 1.252 51 H CA -1.126 54.641 56.048 -0.469 0.000 1.117 51 H CB 0.818 29.939 29.762 -1.069 0.000 1.857 51 H HN 0.408 nan 8.280 nan 0.000 0.547 52 S N 0.412 116.161 115.700 0.081 0.000 2.624 52 S HA 0.161 4.631 4.470 0.000 0.000 0.263 52 S C -0.353 174.306 174.600 0.098 0.000 1.287 52 S CA -0.830 57.434 58.200 0.106 0.000 0.990 52 S CB 0.519 63.828 63.200 0.182 0.000 0.950 52 S HN 0.657 nan 8.310 nan 0.000 0.561 53 D N 0.865 121.301 120.400 0.060 0.000 2.350 53 D HA 0.212 4.852 4.640 0.000 0.000 0.249 53 D C 0.017 176.347 176.300 0.049 0.000 1.119 53 D CA -0.378 53.655 54.000 0.055 0.000 0.886 53 D CB 0.652 41.466 40.800 0.023 0.000 1.195 53 D HN 0.480 nan 8.370 nan 0.000 0.437 54 L N 1.981 123.239 121.223 0.058 0.000 2.559 54 L HA 0.095 4.435 4.340 0.000 0.000 0.274 54 L C 0.173 177.045 176.870 0.002 0.000 1.205 54 L CA 1.002 55.865 54.840 0.039 0.000 0.907 54 L CB 0.236 42.319 42.059 0.040 0.000 1.153 54 L HN 0.261 nan 8.230 nan 0.000 0.490 55 S N 3.749 119.340 115.700 -0.182 0.000 2.732 55 S HA 0.886 5.356 4.470 0.000 0.000 0.293 55 S C -1.124 173.245 174.600 -0.385 0.000 1.159 55 S CA -0.474 57.515 58.200 -0.351 0.000 0.847 55 S CB 0.952 63.814 63.200 -0.563 0.000 1.169 55 S HN 0.534 nan 8.310 nan 0.000 0.501 56 F N -0.705 119.057 119.950 -0.312 0.000 2.662 56 F HA 0.834 5.361 4.527 -0.000 0.000 0.312 56 F C -0.239 175.599 175.800 0.064 0.000 1.113 56 F CA -0.912 56.965 58.000 -0.206 0.000 0.951 56 F CB 0.825 39.589 39.000 -0.394 0.000 1.344 56 F HN 0.389 nan 8.300 nan 0.000 0.462 57 S N 0.371 116.251 115.700 0.300 0.000 2.694 57 S HA 0.324 4.794 4.470 0.000 0.000 0.278 57 S C 0.863 175.457 174.600 -0.010 0.000 1.152 57 S CA -0.914 57.373 58.200 0.144 0.000 1.010 57 S CB 1.153 64.417 63.200 0.107 0.000 1.104 57 S HN 0.689 nan 8.310 nan 0.000 0.547 58 K N 1.030 121.359 120.400 -0.118 0.000 2.281 58 K HA -0.129 4.191 4.320 0.000 0.000 0.203 58 K C 0.803 177.139 176.600 -0.441 0.000 1.046 58 K CA 1.427 57.549 56.287 -0.274 0.000 0.938 58 K CB -0.236 32.152 32.500 -0.187 0.000 0.737 58 K HN 0.602 nan 8.250 nan 0.000 0.458 59 D N -1.473 118.768 120.400 -0.264 0.000 2.325 59 D HA -0.109 4.531 4.640 0.000 0.000 0.225 59 D C -0.085 176.160 176.300 -0.093 0.000 1.096 59 D CA -0.166 53.709 54.000 -0.207 0.000 0.844 59 D CB -0.376 40.393 40.800 -0.052 0.000 0.925 59 D HN 0.371 nan 8.370 nan 0.000 0.513 60 W N 0.063 121.338 121.300 -0.042 0.000 1.440 60 W HA -0.287 4.373 4.660 0.000 0.000 0.242 60 W C 0.421 176.740 176.519 -0.333 0.000 0.991 60 W CA 0.459 57.664 57.345 -0.234 0.000 0.407 60 W CB -2.346 26.927 29.460 -0.312 0.000 1.999 60 W HN 0.188 nan 8.180 nan 0.000 1.219 61 S N 0.913 116.616 115.700 0.004 0.000 2.580 61 S HA 0.586 5.057 4.470 0.000 0.000 0.274 61 S C -0.180 174.268 174.600 -0.253 0.000 1.329 61 S CA -0.650 57.499 58.200 -0.084 0.000 1.036 61 S CB 0.819 64.038 63.200 0.031 0.000 0.919 61 S HN 0.063 nan 8.310 nan 0.000 0.515 62 F N 1.543 121.273 119.950 -0.365 0.000 2.380 62 F HA 0.536 5.064 4.527 0.001 0.000 0.325 62 F C 0.294 175.759 175.800 -0.558 0.000 1.136 62 F CA -0.536 57.103 58.000 -0.602 0.000 1.171 62 F CB 0.614 38.965 39.000 -1.081 0.000 1.230 62 F HN 0.755 nan 8.300 nan 0.000 0.554 63 Y N -0.631 119.656 120.300 -0.021 0.000 2.534 63 Y HA 0.833 5.384 4.550 0.001 0.000 0.345 63 Y C -1.979 174.067 175.900 0.244 0.000 1.031 63 Y CA -1.822 56.330 58.100 0.086 0.000 1.022 63 Y CB 1.200 39.682 38.460 0.037 0.000 1.292 63 Y HN 0.465 nan 8.280 nan 0.000 0.459 64 L N 3.662 125.141 121.223 0.427 0.000 2.472 64 L HA 0.505 4.845 4.340 0.000 0.000 0.260 64 L C -1.706 175.430 176.870 0.444 0.000 0.963 64 L CA -1.023 54.050 54.840 0.388 0.000 0.829 64 L CB 2.608 44.901 42.059 0.389 0.000 1.348 64 L HN 0.754 nan 8.230 nan 0.000 0.408 65 L N 2.333 123.819 121.223 0.439 0.000 2.313 65 L HA 0.543 4.883 4.340 0.000 0.000 0.283 65 L C -1.437 175.622 176.870 0.316 0.000 1.013 65 L CA 0.083 55.213 54.840 0.483 0.000 0.816 65 L CB 1.107 43.417 42.059 0.417 0.000 1.236 65 L HN 0.299 nan 8.230 nan 0.000 0.419 66 Y N 5.350 125.820 120.300 0.282 0.000 2.360 66 Y HA 0.618 5.168 4.550 -0.000 0.000 0.337 66 Y C -0.728 175.281 175.900 0.182 0.000 1.039 66 Y CA -0.193 58.013 58.100 0.176 0.000 1.109 66 Y CB 1.563 40.059 38.460 0.059 0.000 1.201 66 Y HN 0.621 nan 8.280 nan 0.000 0.458 67 Y N -0.560 119.814 120.300 0.122 0.000 2.581 67 Y HA 0.789 5.339 4.550 0.000 0.000 0.337 67 Y C -1.008 174.946 175.900 0.089 0.000 1.108 67 Y CA -1.142 56.991 58.100 0.056 0.000 1.033 67 Y CB 1.994 40.479 38.460 0.043 0.000 1.318 67 Y HN 0.510 nan 8.280 nan 0.000 0.459 68 T N 0.889 115.559 114.554 0.194 0.000 2.885 68 T HA 0.251 4.601 4.350 0.000 0.000 0.322 68 T C -1.741 172.926 174.700 -0.054 0.000 1.387 68 T CA -0.662 61.476 62.100 0.063 0.000 1.041 68 T CB 1.752 70.583 68.868 -0.060 0.000 1.287 68 T HN 0.922 nan 8.240 nan 0.000 0.491 69 E N 2.314 122.353 120.200 -0.267 0.000 2.354 69 E HA 0.551 4.901 4.350 0.000 0.000 0.269 69 E C -0.877 175.610 176.600 -0.189 0.000 1.036 69 E CA -0.471 55.526 56.400 -0.671 0.000 0.876 69 E CB 0.413 29.744 29.700 -0.615 0.000 1.009 69 E HN 0.438 nan 8.360 nan 0.000 0.416 70 F N 0.170 119.851 119.950 -0.449 0.000 2.686 70 F HA 0.498 5.025 4.527 -0.000 0.000 0.311 70 F C -1.545 174.110 175.800 -0.241 0.000 1.128 70 F CA -1.241 56.571 58.000 -0.313 0.000 0.946 70 F CB 1.303 40.042 39.000 -0.436 0.000 1.336 70 F HN 0.141 nan 8.300 nan 0.000 0.457 71 T N 3.568 117.900 114.554 -0.370 0.000 2.864 71 T HA 0.530 4.880 4.350 0.000 0.000 0.310 71 T C -2.844 171.617 174.700 -0.399 0.000 1.040 71 T CA -1.128 60.709 62.100 -0.438 0.000 0.977 71 T CB 1.292 70.053 68.868 -0.178 0.000 0.976 71 T HN 0.382 nan 8.240 nan 0.000 0.459 72 P HA 0.335 nan 4.420 nan 0.000 0.271 72 P C -0.039 177.290 177.300 0.049 0.000 1.218 72 P CA -0.247 62.766 63.100 -0.145 0.000 0.780 72 P CB 0.567 32.243 31.700 -0.040 0.000 0.901 73 T N -2.454 112.214 114.554 0.189 0.000 2.831 73 T HA 0.346 4.696 4.350 0.000 0.000 0.287 73 T C 0.964 175.752 174.700 0.147 0.000 1.070 73 T CA -0.484 61.694 62.100 0.128 0.000 1.010 73 T CB 1.470 70.403 68.868 0.108 0.000 1.264 73 T HN 0.230 nan 8.240 nan 0.000 0.532 74 E N 0.877 121.131 120.200 0.091 0.000 2.047 74 E HA -0.120 4.230 4.350 0.000 0.000 0.191 74 E C 1.945 178.590 176.600 0.075 0.000 0.987 74 E CA 1.956 58.398 56.400 0.071 0.000 0.799 74 E CB -0.170 29.556 29.700 0.043 0.000 0.752 74 E HN 0.745 nan 8.360 nan 0.000 0.449 75 K N -0.458 119.984 120.400 0.069 0.000 2.262 75 K HA 0.045 4.365 4.320 0.000 0.000 0.200 75 K C -0.183 176.446 176.600 0.048 0.000 1.049 75 K CA 0.484 56.800 56.287 0.048 0.000 0.979 75 K CB 0.138 32.656 32.500 0.031 0.000 0.773 75 K HN -0.047 nan 8.250 nan 0.000 0.474 76 D N 2.813 123.261 120.400 0.080 0.000 2.308 76 D HA 0.102 4.742 4.640 0.000 0.000 0.251 76 D C -0.693 175.603 176.300 -0.007 0.000 1.127 76 D CA 0.196 54.192 54.000 -0.007 0.000 0.876 76 D CB 1.258 42.058 40.800 -0.000 0.000 1.176 76 D HN 0.205 nan 8.370 nan 0.000 0.446 77 E N 1.756 121.869 120.200 -0.146 0.000 2.156 77 E HA 0.285 4.635 4.350 0.000 0.000 0.279 77 E C -0.779 175.691 176.600 -0.216 0.000 0.965 77 E CA -0.591 55.786 56.400 -0.037 0.000 0.789 77 E CB 1.247 30.941 29.700 -0.010 0.000 1.098 77 E HN 0.339 nan 8.360 nan 0.000 0.397 78 Y N 0.792 121.248 120.300 0.260 0.000 2.509 78 Y HA 0.682 5.232 4.550 -0.000 0.000 0.341 78 Y C 0.252 176.243 175.900 0.151 0.000 1.038 78 Y CA -0.626 57.571 58.100 0.161 0.000 1.089 78 Y CB 2.133 40.638 38.460 0.075 0.000 1.241 78 Y HN 0.597 nan 8.280 nan 0.000 0.468 79 A N 0.513 123.457 122.820 0.207 0.000 2.581 79 A HA 0.712 5.032 4.320 0.000 0.000 0.290 79 A C -1.896 175.725 177.584 0.063 0.000 1.119 79 A CA -0.742 51.376 52.037 0.134 0.000 0.670 79 A CB 1.167 20.221 19.000 0.089 0.000 1.280 79 A HN 0.829 nan 8.150 nan 0.000 0.425 80 c N 0.384 119.008 118.600 0.040 0.000 2.482 80 c HA 0.845 5.416 4.570 0.000 0.000 0.317 80 c C -0.249 173.822 174.090 -0.031 0.000 1.197 80 c CA -0.473 55.848 56.329 -0.014 0.000 1.432 80 c CB 0.802 43.305 42.510 -0.011 0.000 2.062 80 c HN 0.939 nan 8.230 nan 0.000 0.471 81 R N 4.552 125.011 120.500 -0.069 0.000 2.343 81 R HA 0.780 5.120 4.340 0.000 0.000 0.320 81 R C -1.700 174.529 176.300 -0.119 0.000 0.956 81 R CA -0.297 55.760 56.100 -0.072 0.000 0.836 81 R CB 1.292 31.554 30.300 -0.064 0.000 1.151 81 R HN 0.660 nan 8.270 nan 0.000 0.450 82 V N 4.385 124.236 119.914 -0.105 0.000 2.588 82 V HA 0.403 4.523 4.120 0.000 0.000 0.304 82 V C -0.687 175.351 176.094 -0.094 0.000 1.042 82 V CA -0.956 61.260 62.300 -0.140 0.000 0.877 82 V CB 1.851 33.582 31.823 -0.153 0.000 0.996 82 V HN 0.747 nan 8.190 nan 0.000 0.425 83 N N 2.357 121.000 118.700 -0.095 0.000 2.272 83 N HA 0.594 5.334 4.740 0.000 0.000 0.305 83 N C -1.249 174.264 175.510 0.006 0.000 1.103 83 N CA -0.422 52.603 53.050 -0.042 0.000 0.791 83 N CB 1.802 40.259 38.487 -0.051 0.000 1.356 83 N HN 0.923 nan 8.380 nan 0.000 0.486 84 H N 1.176 120.191 119.070 -0.093 0.000 3.024 84 H HA 0.123 4.679 4.556 0.000 0.000 0.324 84 H C -0.164 175.146 175.328 -0.030 0.000 1.347 84 H CA -0.473 55.528 56.048 -0.078 0.000 1.182 84 H CB 1.323 31.028 29.762 -0.095 0.000 1.889 84 H HN 0.268 nan 8.280 nan 0.000 0.528 85 V N 2.644 122.229 119.914 -0.549 0.000 2.568 85 V HA -0.213 3.907 4.120 0.000 0.000 0.253 85 V C 2.093 178.154 176.094 -0.055 0.000 1.072 85 V CA 3.111 65.256 62.300 -0.258 0.000 1.084 85 V CB -0.642 31.017 31.823 -0.274 0.000 0.676 85 V HN 0.884 nan 8.190 nan 0.000 0.469 86 T N -1.977 112.646 114.554 0.116 0.000 3.085 86 T HA 0.149 4.499 4.350 0.000 0.000 0.263 86 T C 0.576 175.348 174.700 0.120 0.000 1.127 86 T CA 0.269 62.478 62.100 0.181 0.000 1.103 86 T CB -0.394 68.655 68.868 0.301 0.000 0.921 86 T HN 0.376 nan 8.240 nan 0.000 0.510 87 L N 2.324 123.608 121.223 0.102 0.000 2.296 87 L HA 0.406 4.746 4.340 0.000 0.000 0.286 87 L C 1.465 178.352 176.870 0.028 0.000 1.023 87 L CA -0.728 54.147 54.840 0.058 0.000 0.812 87 L CB 1.782 43.873 42.059 0.052 0.000 1.223 87 L HN 0.158 nan 8.230 nan 0.000 0.421 88 S N 1.245 116.958 115.700 0.021 0.000 2.428 88 S HA -0.015 4.455 4.470 0.000 0.000 0.230 88 S C 0.501 175.102 174.600 0.003 0.000 1.014 88 S CA 0.101 58.306 58.200 0.010 0.000 0.957 88 S CB -0.073 63.133 63.200 0.010 0.000 0.784 88 S HN 0.719 nan 8.310 nan 0.000 0.499 89 Q N 0.069 119.871 119.800 0.003 0.000 2.456 89 Q HA 0.552 4.892 4.340 0.000 0.000 0.284 89 Q C -3.508 172.489 176.000 -0.005 0.000 1.061 89 Q CA -2.697 53.104 55.803 -0.004 0.000 0.799 89 Q CB 0.262 28.998 28.738 -0.003 0.000 1.445 89 Q HN -0.058 nan 8.270 nan 0.000 0.411 90 P HA -0.004 nan 4.420 nan 0.000 0.263 90 P C -0.896 176.395 177.300 -0.016 0.000 1.175 90 P CA 0.354 63.441 63.100 -0.022 0.000 0.761 90 P CB 0.400 32.081 31.700 -0.030 0.000 0.794 91 K N 3.512 123.900 120.400 -0.019 0.000 2.206 91 K HA 0.474 4.794 4.320 0.000 0.000 0.264 91 K C -0.780 175.812 176.600 -0.012 0.000 0.967 91 K CA -0.538 55.743 56.287 -0.010 0.000 0.844 91 K CB 0.520 33.016 32.500 -0.007 0.000 1.099 91 K HN 0.371 nan 8.250 nan 0.000 0.441 92 I N 4.738 125.308 120.570 0.000 0.000 2.362 92 I HA 0.231 4.401 4.170 0.000 0.000 0.289 92 I C -0.821 175.313 176.117 0.028 0.000 0.994 92 I CA -1.110 60.195 61.300 0.008 0.000 1.158 92 I CB 1.880 39.885 38.000 0.008 0.000 1.315 92 I HN 0.291 nan 8.210 nan 0.000 0.451 93 V N 7.041 126.980 119.914 0.041 0.000 2.384 93 V HA 0.314 4.434 4.120 0.000 0.000 0.287 93 V C 0.112 176.269 176.094 0.104 0.000 1.020 93 V CA -0.914 61.428 62.300 0.071 0.000 0.850 93 V CB 1.558 33.430 31.823 0.081 0.000 0.987 93 V HN 0.626 nan 8.190 nan 0.000 0.436 94 K N 3.239 123.708 120.400 0.114 0.000 2.218 94 K HA 0.206 4.526 4.320 0.000 0.000 0.276 94 K C -0.568 176.179 176.600 0.245 0.000 1.022 94 K CA -0.520 55.863 56.287 0.160 0.000 0.946 94 K CB 1.222 33.790 32.500 0.113 0.000 1.000 94 K HN 0.672 nan 8.250 nan 0.000 0.468 95 W N 4.144 125.506 121.300 0.103 0.000 2.368 95 W HA 0.013 4.673 4.660 -0.000 0.000 0.316 95 W C -0.468 176.125 176.519 0.124 0.000 1.375 95 W CA -0.020 57.399 57.345 0.122 0.000 1.261 95 W CB 0.277 29.826 29.460 0.149 0.000 1.298 95 W HN 0.427 nan 8.180 nan 0.000 0.539 96 D N 6.189 126.477 120.400 -0.187 0.000 2.462 96 D HA 0.165 4.806 4.640 0.000 0.000 0.245 96 D C 1.148 177.127 176.300 -0.536 0.000 1.122 96 D CA -0.512 53.298 54.000 -0.316 0.000 0.864 96 D CB 1.012 41.756 40.800 -0.093 0.000 1.098 96 D HN 0.644 nan 8.370 nan 0.000 0.541 97 R N 1.955 121.964 120.500 -0.817 0.000 2.323 97 R HA 0.081 4.421 4.340 0.000 0.000 0.198 97 R C -0.510 175.651 176.300 -0.231 0.000 0.988 97 R CA 0.271 55.991 56.100 -0.633 0.000 1.041 97 R CB 0.322 30.169 30.300 -0.755 0.000 0.926 97 R HN 0.131 nan 8.270 nan 0.000 0.476 98 D N 0.986 121.276 120.400 -0.183 0.000 2.525 98 D HA 0.201 4.841 4.640 0.000 0.000 0.229 98 D C 0.261 176.532 176.300 -0.048 0.000 1.202 98 D CA 0.004 53.951 54.000 -0.089 0.000 0.828 98 D CB 0.319 41.072 40.800 -0.080 0.000 1.008 98 D HN 0.216 nan 8.370 nan 0.000 0.493 99 M N 0.000 119.578 119.600 -0.036 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 99 M CB 0.000 32.608 32.600 0.014 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411