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 1s9x_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 0.000 176.319 176.300 0.031 0.000 1.140 0 M CA 0.000 55.311 55.300 0.018 0.000 0.988 0 M CB 0.000 32.616 32.600 0.027 0.000 1.302 1 I N -0.032 120.546 120.570 0.013 0.000 2.779 1 I HA 0.462 4.632 4.170 0.000 0.000 0.285 1 I C -0.795 175.368 176.117 0.077 0.000 1.134 1 I CA 0.380 61.694 61.300 0.023 0.000 1.398 1 I CB 0.605 38.595 38.000 -0.018 0.000 1.404 1 I HN 0.789 nan 8.210 nan 0.000 0.587 2 Q N 3.891 123.753 119.800 0.103 0.000 2.397 2 Q HA 0.676 5.016 4.340 0.000 0.000 0.275 2 Q C -1.302 174.798 176.000 0.166 0.000 1.090 2 Q CA -0.912 55.002 55.803 0.185 0.000 0.809 2 Q CB 2.777 31.630 28.738 0.191 0.000 1.362 2 Q HN 0.577 nan 8.270 nan 0.000 0.431 3 R N 0.468 121.100 120.500 0.221 0.000 2.513 3 R HA 0.354 4.694 4.340 0.000 0.000 0.301 3 R C -0.720 175.644 176.300 0.108 0.000 0.968 3 R CA -0.461 55.729 56.100 0.152 0.000 0.872 3 R CB 2.056 32.441 30.300 0.142 0.000 1.177 3 R HN 0.538 nan 8.270 nan 0.000 0.444 4 T N 4.125 118.717 114.554 0.064 0.000 2.901 4 T HA 0.277 4.627 4.350 0.000 0.000 0.301 4 T C -1.960 172.738 174.700 -0.002 0.000 1.012 4 T CA -1.528 60.569 62.100 -0.005 0.000 1.135 4 T CB 0.475 69.362 68.868 0.031 0.000 0.936 4 T HN 0.316 nan 8.240 nan 0.000 0.539 5 P HA 0.219 nan 4.420 nan 0.000 0.271 5 P C -0.788 176.537 177.300 0.041 0.000 1.216 5 P CA -0.285 62.826 63.100 0.017 0.000 0.776 5 P CB 0.646 32.224 31.700 -0.203 0.000 0.881 6 K N 2.481 122.936 120.400 0.092 0.000 2.118 6 K HA 0.530 4.850 4.320 0.000 0.000 0.267 6 K C 0.040 176.692 176.600 0.085 0.000 0.991 6 K CA -0.748 55.590 56.287 0.084 0.000 0.916 6 K CB 0.899 33.461 32.500 0.103 0.000 1.041 6 K HN 0.395 nan 8.250 nan 0.000 0.455 7 I N 2.015 122.642 120.570 0.095 0.000 2.646 7 I HA 0.321 4.491 4.170 0.000 0.000 0.299 7 I C -0.514 175.712 176.117 0.182 0.000 1.036 7 I CA -0.597 60.774 61.300 0.119 0.000 1.074 7 I CB 1.796 39.845 38.000 0.081 0.000 1.258 7 I HN 0.609 nan 8.210 nan 0.000 0.430 8 Q N 3.750 123.710 119.800 0.268 0.000 2.280 8 Q HA 0.438 4.778 4.340 0.000 0.000 0.259 8 Q C -1.626 174.654 176.000 0.466 0.000 0.964 8 Q CA -0.454 55.564 55.803 0.358 0.000 0.844 8 Q CB 3.354 32.320 28.738 0.381 0.000 1.334 8 Q HN 0.399 nan 8.270 nan 0.000 0.423 9 V N 4.383 124.543 119.914 0.410 0.000 2.334 9 V HA 0.522 4.642 4.120 0.000 0.000 0.281 9 V C -0.975 175.439 176.094 0.532 0.000 1.016 9 V CA -0.515 61.985 62.300 0.334 0.000 0.832 9 V CB -0.117 31.879 31.823 0.288 0.000 0.999 9 V HN 0.660 nan 8.190 nan 0.000 0.439 10 Y N 2.149 122.577 120.300 0.212 0.000 2.818 10 Y HA 0.892 5.442 4.550 0.000 0.000 0.322 10 Y C 0.049 175.986 175.900 0.062 0.000 1.323 10 Y CA -1.474 56.795 58.100 0.282 0.000 1.090 10 Y CB 1.122 39.699 38.460 0.195 0.000 1.328 10 Y HN 0.475 nan 8.280 nan 0.000 0.482 11 S N -0.012 115.861 115.700 0.288 0.000 2.664 11 S HA 0.481 4.951 4.470 0.000 0.000 0.304 11 S C 0.602 175.288 174.600 0.142 0.000 1.099 11 S CA -0.717 57.533 58.200 0.082 0.000 1.003 11 S CB 2.326 65.681 63.200 0.258 0.000 1.092 11 S HN 0.974 nan 8.310 nan 0.000 0.525 12 R N 0.253 120.771 120.500 0.030 0.000 2.073 12 R HA 0.035 4.375 4.340 0.000 0.000 0.229 12 R C 0.097 176.240 176.300 -0.262 0.000 1.120 12 R CA 0.973 56.974 56.100 -0.165 0.000 0.967 12 R CB -0.151 29.940 30.300 -0.349 0.000 0.862 12 R HN 0.783 nan 8.270 nan 0.000 0.436 13 H N -0.232 118.943 119.070 0.176 0.000 2.737 13 H HA 0.328 4.884 4.556 0.000 0.000 0.358 13 H C -2.365 173.065 175.328 0.170 0.000 1.187 13 H CA -2.608 53.527 56.048 0.144 0.000 1.221 13 H CB 1.335 31.172 29.762 0.126 0.000 1.799 13 H HN 0.115 nan 8.280 nan 0.000 0.568 14 P HA 0.075 nan 4.420 nan 0.000 0.266 14 P C -0.242 177.188 177.300 0.217 0.000 1.215 14 P CA -0.162 63.067 63.100 0.214 0.000 0.763 14 P CB 0.057 31.845 31.700 0.148 0.000 0.806 15 A N 3.766 126.750 122.820 0.274 0.000 2.587 15 A HA -0.007 4.313 4.320 0.000 0.000 0.235 15 A C 0.484 178.163 177.584 0.157 0.000 1.044 15 A CA 0.559 52.765 52.037 0.281 0.000 0.754 15 A CB -0.477 18.789 19.000 0.443 0.000 0.968 15 A HN 0.677 nan 8.150 nan 0.000 0.509 16 E N 2.892 123.154 120.200 0.103 0.000 2.466 16 E HA 0.101 4.451 4.350 0.000 0.000 0.308 16 E C -1.031 175.577 176.600 0.013 0.000 0.933 16 E CA -0.700 55.731 56.400 0.052 0.000 0.800 16 E CB 0.413 30.135 29.700 0.036 0.000 1.434 16 E HN 0.802 nan 8.360 nan 0.000 0.389 17 N N 2.202 120.917 118.700 0.025 0.000 2.219 17 N HA -0.038 4.702 4.740 0.000 0.000 0.263 17 N C 1.025 176.523 175.510 -0.020 0.000 1.269 17 N CA 2.093 55.146 53.050 0.005 0.000 0.831 17 N CB 1.005 39.509 38.487 0.029 0.000 1.059 17 N HN 0.946 nan 8.380 nan 0.000 0.475 18 G N 1.493 110.265 108.800 -0.046 0.000 2.217 18 G HA2 -0.280 3.680 3.960 0.000 0.000 0.246 18 G HA3 -0.280 3.680 3.960 0.000 0.000 0.246 18 G C -0.035 174.827 174.900 -0.063 0.000 0.990 18 G CA 0.054 45.127 45.100 -0.045 0.000 0.627 18 G HN 0.553 nan 8.290 nan 0.000 0.522 19 K N 1.088 121.440 120.400 -0.080 0.000 2.244 19 K HA 0.575 4.895 4.320 0.000 0.000 0.260 19 K C 0.319 176.841 176.600 -0.130 0.000 0.951 19 K CA -0.160 56.079 56.287 -0.079 0.000 0.826 19 K CB 1.859 34.331 32.500 -0.047 0.000 1.108 19 K HN 0.170 nan 8.250 nan 0.000 0.433 20 S N 2.652 118.284 115.700 -0.114 0.000 2.561 20 S HA -0.038 4.432 4.470 0.000 0.000 0.294 20 S C -0.118 174.430 174.600 -0.087 0.000 1.294 20 S CA 0.240 58.355 58.200 -0.142 0.000 1.055 20 S CB 0.059 63.201 63.200 -0.096 0.000 0.819 20 S HN 0.755 nan 8.310 nan 0.000 0.503 21 N N 1.711 120.344 118.700 -0.111 0.000 3.308 21 N HA 0.394 5.134 4.740 0.000 0.000 0.276 21 N C -2.099 173.545 175.510 0.223 0.000 1.533 21 N CA -0.486 52.664 53.050 0.166 0.000 0.878 21 N CB 0.737 39.300 38.487 0.126 0.000 1.566 21 N HN 0.491 nan 8.380 nan 0.000 0.546 22 F N 1.028 121.160 119.950 0.304 0.000 2.520 22 F HA 0.506 5.033 4.527 0.000 0.000 0.322 22 F C 0.081 175.702 175.800 -0.298 0.000 1.103 22 F CA -0.735 57.313 58.000 0.079 0.000 0.926 22 F CB 1.554 40.558 39.000 0.007 0.000 1.154 22 F HN 0.246 nan 8.300 nan 0.000 0.453 23 L N 4.987 125.815 121.223 -0.658 0.000 2.264 23 L HA 0.513 4.853 4.340 0.000 0.000 0.289 23 L C -0.809 175.769 176.870 -0.487 0.000 1.044 23 L CA -0.142 54.085 54.840 -1.022 0.000 0.807 23 L CB 0.171 41.283 42.059 -1.579 0.000 1.192 23 L HN 0.463 nan 8.230 nan 0.000 0.425 24 N N 3.705 122.086 118.700 -0.532 0.000 2.384 24 N HA 0.464 5.204 4.740 0.000 0.000 0.301 24 N C -1.427 173.851 175.510 -0.387 0.000 1.133 24 N CA -0.369 52.401 53.050 -0.468 0.000 0.853 24 N CB 1.976 39.926 38.487 -0.894 0.000 1.241 24 N HN 0.648 nan 8.380 nan 0.000 0.502 25 c N 2.918 121.469 118.600 -0.080 0.000 2.547 25 c HA 0.357 4.928 4.570 0.000 0.000 0.327 25 c C -1.143 173.122 174.090 0.293 0.000 1.076 25 c CA -0.780 55.603 56.329 0.090 0.000 1.390 25 c CB -1.402 41.152 42.510 0.074 0.000 1.918 25 c HN 0.690 nan 8.230 nan 0.000 0.438 26 Y N 6.517 126.985 120.300 0.280 0.000 2.367 26 Y HA 0.564 5.114 4.550 0.000 0.000 0.342 26 Y C 0.055 176.143 175.900 0.314 0.000 0.979 26 Y CA -0.313 58.002 58.100 0.358 0.000 1.161 26 Y CB 1.141 39.882 38.460 0.468 0.000 1.155 26 Y HN 0.687 nan 8.280 nan 0.000 0.503 27 V N 3.737 123.599 119.914 -0.086 0.000 2.513 27 V HA 0.956 5.077 4.120 0.000 0.000 0.299 27 V C -0.608 175.453 176.094 -0.054 0.000 1.035 27 V CA -0.145 62.137 62.300 -0.029 0.000 0.889 27 V CB 1.091 32.926 31.823 0.019 0.000 0.988 27 V HN 0.860 nan 8.190 nan 0.000 0.440 28 S N 1.746 117.497 115.700 0.084 0.000 2.656 28 S HA 0.850 5.320 4.470 0.000 0.000 0.273 28 S C 0.716 175.456 174.600 0.233 0.000 1.168 28 S CA -0.007 58.281 58.200 0.147 0.000 0.817 28 S CB 1.076 64.250 63.200 -0.044 0.000 1.146 28 S HN 2.613 nan 8.310 nan 0.000 0.475 29 G N 0.185 109.063 108.800 0.129 0.000 2.189 29 G HA2 -0.237 3.723 3.960 0.000 0.000 0.267 29 G HA3 -0.237 3.723 3.960 0.000 0.000 0.267 29 G C -0.104 174.877 174.900 0.134 0.000 0.975 29 G CA 0.748 45.909 45.100 0.102 0.000 0.644 29 G HN 1.592 nan 8.290 nan 0.000 0.537 30 F N -0.567 119.440 119.950 0.094 0.000 2.370 30 F HA 0.880 5.407 4.527 0.000 0.000 0.319 30 F C 0.280 176.261 175.800 0.302 0.000 1.129 30 F CA -1.361 56.665 58.000 0.044 0.000 1.109 30 F CB 1.068 39.948 39.000 -0.201 0.000 1.262 30 F HN 0.228 nan 8.300 nan 0.000 0.534 31 H N 0.813 120.136 119.070 0.422 0.000 3.153 31 H HA 0.239 4.795 4.556 0.000 0.000 0.323 31 H C -3.073 172.545 175.328 0.483 0.000 1.096 31 H CA -1.298 55.018 56.048 0.446 0.000 1.385 31 H CB 2.658 32.545 29.762 0.209 0.000 2.027 31 H HN 0.512 nan 8.280 nan 0.000 0.499 32 P HA 0.004 nan 4.420 nan 0.000 0.274 32 P C 0.717 178.156 177.300 0.232 0.000 1.260 32 P CA 0.000 63.157 63.100 0.095 0.000 0.793 32 P CB 0.826 32.559 31.700 0.055 0.000 1.048 33 S N -2.027 113.569 115.700 -0.174 0.000 2.453 33 S HA -0.106 4.364 4.470 0.000 0.000 0.231 33 S C 0.662 175.302 174.600 0.065 0.000 1.005 33 S CA 0.489 58.520 58.200 -0.283 0.000 0.949 33 S CB -1.070 61.493 63.200 -1.062 0.000 0.774 33 S HN 0.437 nan 8.310 nan 0.000 0.510 34 D N 1.297 121.687 120.400 -0.017 0.000 2.426 34 D HA 0.387 5.027 4.640 0.000 0.000 0.261 34 D C -0.664 175.607 176.300 -0.049 0.000 1.245 34 D CA 0.569 54.536 54.000 -0.055 0.000 0.917 34 D CB -0.015 40.724 40.800 -0.102 0.000 1.123 34 D HN 0.440 nan 8.370 nan 0.000 0.508 35 I N 2.141 122.669 120.570 -0.071 0.000 2.787 35 I HA 0.229 4.399 4.170 0.000 0.000 0.294 35 I C -1.303 174.709 176.117 -0.174 0.000 1.365 35 I CA -0.698 60.518 61.300 -0.140 0.000 1.029 35 I CB 1.655 39.439 38.000 -0.361 0.000 1.313 35 I HN 0.228 nan 8.210 nan 0.000 0.431 36 E N 6.115 126.200 120.200 -0.193 0.000 2.158 36 E HA 0.596 4.946 4.350 0.000 0.000 0.271 36 E C -1.449 174.962 176.600 -0.316 0.000 0.911 36 E CA -0.762 55.508 56.400 -0.216 0.000 0.767 36 E CB 2.709 32.318 29.700 -0.152 0.000 1.120 36 E HN 0.248 nan 8.360 nan 0.000 0.405 37 V N 3.092 122.711 119.914 -0.491 0.000 2.638 37 V HA 0.375 4.495 4.120 0.000 0.000 0.306 37 V C -0.667 175.117 176.094 -0.515 0.000 1.052 37 V CA -0.888 61.027 62.300 -0.642 0.000 0.885 37 V CB 2.051 33.104 31.823 -1.282 0.000 0.999 37 V HN 0.689 nan 8.190 nan 0.000 0.424 38 D N 3.061 123.278 120.400 -0.305 0.000 2.671 38 D HA 0.580 5.220 4.640 0.000 0.000 0.232 38 D C -1.308 174.922 176.300 -0.116 0.000 1.114 38 D CA -0.445 53.448 54.000 -0.179 0.000 0.858 38 D CB 3.065 43.796 40.800 -0.116 0.000 1.544 38 D HN 0.209 nan 8.370 nan 0.000 0.471 39 L N 1.745 122.927 121.223 -0.068 0.000 2.287 39 L HA 0.436 4.776 4.340 0.000 0.000 0.287 39 L C -0.466 176.407 176.870 0.005 0.000 1.022 39 L CA -0.376 54.445 54.840 -0.031 0.000 0.814 39 L CB 1.205 43.238 42.059 -0.044 0.000 1.217 39 L HN 0.187 nan 8.230 nan 0.000 0.420 40 L N 3.722 124.966 121.223 0.035 0.000 2.317 40 L HA 0.566 4.906 4.340 0.000 0.000 0.281 40 L C -0.025 176.868 176.870 0.039 0.000 1.024 40 L CA -0.753 54.103 54.840 0.027 0.000 0.810 40 L CB 1.633 43.697 42.059 0.008 0.000 1.240 40 L HN 0.526 nan 8.230 nan 0.000 0.427 41 K N 3.980 124.350 120.400 -0.050 0.000 2.464 41 K HA 0.253 4.574 4.320 0.000 0.000 0.252 41 K C -0.486 175.969 176.600 -0.242 0.000 1.000 41 K CA -0.404 55.710 56.287 -0.289 0.000 0.951 41 K CB 0.449 32.863 32.500 -0.144 0.000 1.183 41 K HN 0.666 nan 8.250 nan 0.000 0.445 42 N N 3.302 121.842 118.700 -0.268 0.000 2.756 42 N HA -0.191 4.549 4.740 0.000 0.000 0.248 42 N C 0.533 175.996 175.510 -0.078 0.000 1.062 42 N CA 1.326 54.288 53.050 -0.147 0.000 0.696 42 N CB -1.215 37.192 38.487 -0.134 0.000 0.946 42 N HN 1.105 nan 8.380 nan 0.000 0.548 43 G N -0.877 107.889 108.800 -0.057 0.000 2.304 43 G HA2 -0.339 3.621 3.960 0.000 0.000 0.252 43 G HA3 -0.339 3.621 3.960 0.000 0.000 0.252 43 G C -0.126 174.757 174.900 -0.028 0.000 1.014 43 G CA 0.816 45.898 45.100 -0.031 0.000 0.619 43 G HN 0.563 nan 8.290 nan 0.000 0.525 44 E N 1.220 121.399 120.200 -0.036 0.000 2.191 44 E HA 0.501 4.851 4.350 0.000 0.000 0.278 44 E C 0.761 177.348 176.600 -0.022 0.000 0.972 44 E CA -0.845 55.539 56.400 -0.027 0.000 0.804 44 E CB 0.920 30.604 29.700 -0.026 0.000 1.110 44 E HN 0.665 nan 8.360 nan 0.000 0.394 45 R N 2.656 123.144 120.500 -0.019 0.000 2.784 45 R HA 0.243 4.583 4.340 0.000 0.000 0.266 45 R C -0.393 175.902 176.300 -0.007 0.000 1.044 45 R CA -0.069 56.021 56.100 -0.016 0.000 1.151 45 R CB 0.290 30.575 30.300 -0.025 0.000 1.037 45 R HN 0.427 nan 8.270 nan 0.000 0.478 46 I N 0.794 121.362 120.570 -0.002 0.000 2.493 46 I HA 0.148 4.319 4.170 0.000 0.000 0.298 46 I C 0.520 176.635 176.117 -0.003 0.000 0.998 46 I CA -0.552 60.751 61.300 0.005 0.000 1.137 46 I CB 1.984 39.994 38.000 0.016 0.000 1.310 46 I HN 0.786 nan 8.210 nan 0.000 0.445 47 E N 2.659 122.858 120.200 -0.002 0.000 2.473 47 E HA 0.006 4.356 4.350 0.000 0.000 0.204 47 E C 1.067 177.664 176.600 -0.006 0.000 0.994 47 E CA 0.403 56.802 56.400 -0.002 0.000 0.945 47 E CB 0.278 29.977 29.700 -0.001 0.000 0.990 47 E HN 0.337 nan 8.360 nan 0.000 0.493 48 K N 0.488 120.882 120.400 -0.010 0.000 2.836 48 K HA 0.155 4.475 4.320 0.000 0.000 0.236 48 K C -1.046 175.524 176.600 -0.049 0.000 1.015 48 K CA -0.032 56.242 56.287 -0.021 0.000 1.194 48 K CB -0.417 32.075 32.500 -0.014 0.000 1.002 48 K HN -0.084 nan 8.250 nan 0.000 0.479 49 V N 1.539 121.428 119.914 -0.043 0.000 2.394 49 V HA 0.288 4.408 4.120 0.000 0.000 0.282 49 V C -0.026 176.013 176.094 -0.093 0.000 1.031 49 V CA -0.666 61.592 62.300 -0.070 0.000 0.881 49 V CB 1.495 33.323 31.823 0.008 0.000 0.982 49 V HN 0.354 nan 8.190 nan 0.000 0.451 50 E N 3.873 123.876 120.200 -0.329 0.000 2.299 50 E HA 0.653 5.003 4.350 0.000 0.000 0.260 50 E C -1.105 175.243 176.600 -0.419 0.000 0.944 50 E CA -0.803 55.358 56.400 -0.398 0.000 0.815 50 E CB 2.145 31.480 29.700 -0.608 0.000 1.252 50 E HN 0.891 nan 8.360 nan 0.000 0.418 51 H N -1.737 117.121 119.070 -0.354 0.000 2.961 51 H HA 0.395 4.951 4.556 0.000 0.000 0.371 51 H C -0.804 174.483 175.328 -0.067 0.000 1.190 51 H CA -1.012 54.815 56.048 -0.369 0.000 1.138 51 H CB 0.988 30.076 29.762 -1.124 0.000 1.816 51 H HN 0.552 nan 8.280 nan 0.000 0.551 52 S N 1.144 116.890 115.700 0.076 0.000 2.617 52 S HA 0.071 4.542 4.470 0.000 0.000 0.259 52 S C -0.081 174.518 174.600 -0.001 0.000 1.301 52 S CA -0.719 57.507 58.200 0.044 0.000 0.984 52 S CB 0.534 63.797 63.200 0.106 0.000 0.954 52 S HN 0.606 nan 8.310 nan 0.000 0.572 53 D N 0.747 121.142 120.400 -0.007 0.000 2.389 53 D HA 0.170 4.811 4.640 0.000 0.000 0.247 53 D C 0.037 176.345 176.300 0.013 0.000 1.128 53 D CA -0.299 53.699 54.000 -0.003 0.000 0.884 53 D CB 0.616 41.408 40.800 -0.013 0.000 1.194 53 D HN 0.471 nan 8.370 nan 0.000 0.441 54 L N 2.263 123.506 121.223 0.033 0.000 2.584 54 L HA 0.015 4.355 4.340 0.000 0.000 0.272 54 L C 0.207 177.070 176.870 -0.011 0.000 1.195 54 L CA 1.070 55.916 54.840 0.010 0.000 0.920 54 L CB 0.166 42.225 42.059 0.000 0.000 1.173 54 L HN 0.235 nan 8.230 nan 0.000 0.489 55 S N 3.825 119.414 115.700 -0.184 0.000 2.732 55 S HA 0.895 5.365 4.470 0.000 0.000 0.293 55 S C -1.118 173.288 174.600 -0.322 0.000 1.159 55 S CA -0.454 57.564 58.200 -0.304 0.000 0.847 55 S CB 0.987 63.909 63.200 -0.464 0.000 1.169 55 S HN 0.538 nan 8.310 nan 0.000 0.501 56 F N -0.722 119.096 119.950 -0.219 0.000 2.668 56 F HA 0.801 5.328 4.527 0.000 0.000 0.309 56 F C -0.305 175.594 175.800 0.164 0.000 1.117 56 F CA -0.941 57.017 58.000 -0.070 0.000 0.951 56 F CB 0.744 39.596 39.000 -0.247 0.000 1.323 56 F HN 0.385 nan 8.300 nan 0.000 0.451 57 S N 0.599 116.540 115.700 0.400 0.000 2.661 57 S HA 0.223 4.693 4.470 0.000 0.000 0.265 57 S C 1.073 175.690 174.600 0.030 0.000 1.225 57 S CA -0.601 57.704 58.200 0.175 0.000 0.986 57 S CB 1.152 64.413 63.200 0.103 0.000 1.008 57 S HN 0.841 nan 8.310 nan 0.000 0.565 58 K N 0.807 121.141 120.400 -0.111 0.000 2.281 58 K HA -0.176 4.145 4.320 0.000 0.000 0.203 58 K C 0.635 176.940 176.600 -0.492 0.000 1.046 58 K CA 1.712 57.828 56.287 -0.285 0.000 0.938 58 K CB -0.237 32.142 32.500 -0.201 0.000 0.737 58 K HN 0.667 nan 8.250 nan 0.000 0.458 59 D N -1.896 118.320 120.400 -0.306 0.000 2.325 59 D HA -0.093 4.547 4.640 0.000 0.000 0.225 59 D C -0.305 175.881 176.300 -0.190 0.000 1.096 59 D CA -0.095 53.741 54.000 -0.274 0.000 0.844 59 D CB -0.609 40.136 40.800 -0.093 0.000 0.925 59 D HN 0.450 nan 8.370 nan 0.000 0.513 60 W N 0.189 121.414 121.300 -0.125 0.000 2.303 60 W HA -0.280 4.380 4.660 0.000 0.000 0.267 60 W C 0.274 176.498 176.519 -0.491 0.000 1.054 60 W CA 0.329 57.420 57.345 -0.422 0.000 0.501 60 W CB -2.520 26.666 29.460 -0.457 0.000 2.076 60 W HN 0.201 nan 8.180 nan 0.000 1.317 61 S N 0.480 116.123 115.700 -0.096 0.000 2.584 61 S HA 0.660 5.130 4.470 0.000 0.000 0.273 61 S C -0.158 174.305 174.600 -0.228 0.000 1.311 61 S CA -0.657 57.470 58.200 -0.121 0.000 1.034 61 S CB 0.973 64.167 63.200 -0.010 0.000 0.939 61 S HN 0.074 nan 8.310 nan 0.000 0.513 62 F N 1.485 121.273 119.950 -0.270 0.000 2.380 62 F HA 0.614 5.141 4.527 0.000 0.000 0.321 62 F C 0.087 175.588 175.800 -0.498 0.000 1.103 62 F CA -0.666 57.053 58.000 -0.469 0.000 1.067 62 F CB 0.925 39.431 39.000 -0.823 0.000 1.265 62 F HN 0.770 nan 8.300 nan 0.000 0.517 63 Y N -0.495 119.808 120.300 0.004 0.000 2.482 63 Y HA 0.764 5.314 4.550 0.000 0.000 0.334 63 Y C -2.176 173.844 175.900 0.199 0.000 1.091 63 Y CA -1.734 56.405 58.100 0.064 0.000 1.027 63 Y CB 0.686 39.147 38.460 0.002 0.000 1.306 63 Y HN 0.465 nan 8.280 nan 0.000 0.446 64 L N 4.205 125.649 121.223 0.368 0.000 2.371 64 L HA 0.638 4.979 4.340 0.000 0.000 0.262 64 L C -1.510 175.571 176.870 0.351 0.000 1.006 64 L CA -1.311 53.715 54.840 0.310 0.000 0.818 64 L CB 2.531 44.768 42.059 0.296 0.000 1.354 64 L HN 0.750 nan 8.230 nan 0.000 0.415 65 L N 1.802 123.209 121.223 0.306 0.000 2.342 65 L HA 0.497 4.837 4.340 0.000 0.000 0.276 65 L C -1.430 175.593 176.870 0.254 0.000 0.997 65 L CA 0.035 55.104 54.840 0.383 0.000 0.838 65 L CB 0.800 43.076 42.059 0.362 0.000 1.224 65 L HN 0.247 nan 8.230 nan 0.000 0.416 66 Y N 5.587 126.059 120.300 0.288 0.000 2.320 66 Y HA 0.594 5.144 4.550 0.000 0.000 0.334 66 Y C -0.362 175.667 175.900 0.215 0.000 1.055 66 Y CA 0.035 58.261 58.100 0.210 0.000 1.143 66 Y CB 1.133 39.630 38.460 0.061 0.000 1.193 66 Y HN 0.623 nan 8.280 nan 0.000 0.477 67 Y N -0.889 119.470 120.300 0.098 0.000 2.655 67 Y HA 0.824 5.374 4.550 0.000 0.000 0.336 67 Y C -0.869 175.063 175.900 0.054 0.000 1.154 67 Y CA -1.760 56.355 58.100 0.024 0.000 1.055 67 Y CB 1.810 40.280 38.460 0.017 0.000 1.295 67 Y HN 0.481 nan 8.280 nan 0.000 0.465 68 T N 0.567 115.188 114.554 0.112 0.000 3.486 68 T HA 0.183 4.533 4.350 0.000 0.000 0.375 68 T C -1.504 173.154 174.700 -0.070 0.000 1.459 68 T CA -0.627 61.477 62.100 0.006 0.000 1.151 68 T CB 1.058 69.872 68.868 -0.090 0.000 1.336 68 T HN 0.982 nan 8.240 nan 0.000 0.477 69 E N 2.694 122.777 120.200 -0.196 0.000 2.438 69 E HA 0.508 4.858 4.350 0.000 0.000 0.261 69 E C -0.477 176.067 176.600 -0.094 0.000 1.103 69 E CA 0.076 56.137 56.400 -0.565 0.000 0.959 69 E CB 0.345 29.662 29.700 -0.638 0.000 0.958 69 E HN 0.486 nan 8.360 nan 0.000 0.447 70 F N -0.855 118.858 119.950 -0.394 0.000 2.878 70 F HA 0.363 4.890 4.527 0.000 0.000 0.322 70 F C -1.784 173.892 175.800 -0.207 0.000 1.154 70 F CA -1.157 56.695 58.000 -0.248 0.000 0.896 70 F CB 0.933 39.757 39.000 -0.293 0.000 1.313 70 F HN 0.173 nan 8.300 nan 0.000 0.451 71 T N 4.044 118.295 114.554 -0.504 0.000 2.864 71 T HA 0.510 4.860 4.350 0.000 0.000 0.299 71 T C -2.901 171.477 174.700 -0.538 0.000 1.011 71 T CA -1.124 60.648 62.100 -0.547 0.000 0.975 71 T CB 1.576 70.314 68.868 -0.217 0.000 0.962 71 T HN 0.537 nan 8.240 nan 0.000 0.448 72 P HA 0.219 nan 4.420 nan 0.000 0.268 72 P C -0.147 177.148 177.300 -0.008 0.000 1.205 72 P CA -0.054 62.901 63.100 -0.242 0.000 0.771 72 P CB 0.803 32.439 31.700 -0.106 0.000 0.858 73 T N -1.259 113.376 114.554 0.135 0.000 2.693 73 T HA 0.325 4.675 4.350 0.000 0.000 0.278 73 T C 0.770 175.549 174.700 0.133 0.000 0.994 73 T CA -0.352 61.810 62.100 0.104 0.000 1.033 73 T CB 1.477 70.400 68.868 0.092 0.000 1.342 73 T HN 0.271 nan 8.240 nan 0.000 0.538 74 E N 0.078 120.332 120.200 0.089 0.000 2.307 74 E HA 0.107 4.457 4.350 0.000 0.000 0.195 74 E C 1.668 178.312 176.600 0.075 0.000 0.975 74 E CA 0.573 57.019 56.400 0.077 0.000 0.878 74 E CB 0.063 29.791 29.700 0.047 0.000 0.845 74 E HN 0.575 nan 8.360 nan 0.000 0.488 75 K N -0.036 120.405 120.400 0.068 0.000 2.353 75 K HA 0.113 4.433 4.320 0.000 0.000 0.195 75 K C -0.565 176.062 176.600 0.045 0.000 1.031 75 K CA 0.073 56.388 56.287 0.048 0.000 1.079 75 K CB 0.169 32.686 32.500 0.028 0.000 0.857 75 K HN -0.041 nan 8.250 nan 0.000 0.535 76 D N 2.899 123.349 120.400 0.084 0.000 2.280 76 D HA 0.175 4.815 4.640 0.000 0.000 0.243 76 D C -0.496 175.845 176.300 0.067 0.000 1.129 76 D CA 0.045 54.057 54.000 0.020 0.000 0.848 76 D CB 1.363 42.208 40.800 0.075 0.000 1.107 76 D HN 0.032 nan 8.370 nan 0.000 0.471 77 E N 2.027 122.169 120.200 -0.096 0.000 2.179 77 E HA 0.367 4.717 4.350 0.000 0.000 0.275 77 E C -0.574 175.957 176.600 -0.115 0.000 0.945 77 E CA -0.619 55.812 56.400 0.052 0.000 0.792 77 E CB 1.352 31.081 29.700 0.050 0.000 1.125 77 E HN 0.332 nan 8.360 nan 0.000 0.397 78 Y N 0.035 120.495 120.300 0.266 0.000 2.659 78 Y HA 0.805 5.355 4.550 0.000 0.000 0.333 78 Y C 0.350 176.364 175.900 0.190 0.000 1.064 78 Y CA -0.901 57.315 58.100 0.193 0.000 1.141 78 Y CB 1.766 40.314 38.460 0.147 0.000 1.316 78 Y HN 0.626 nan 8.280 nan 0.000 0.509 79 A N -0.511 122.478 122.820 0.282 0.000 2.483 79 A HA 0.637 4.957 4.320 0.000 0.000 0.306 79 A C -2.049 175.596 177.584 0.103 0.000 1.137 79 A CA -0.660 51.490 52.037 0.189 0.000 0.626 79 A CB 0.843 19.921 19.000 0.129 0.000 1.352 79 A HN 0.858 nan 8.150 nan 0.000 0.508 80 c N 0.534 119.174 118.600 0.067 0.000 2.397 80 c HA 0.772 5.342 4.570 0.000 0.000 0.325 80 c C -0.152 173.928 174.090 -0.016 0.000 1.201 80 c CA -0.450 55.885 56.329 0.010 0.000 1.377 80 c CB 0.346 42.866 42.510 0.015 0.000 2.038 80 c HN 0.843 nan 8.230 nan 0.000 0.457 81 R N 4.823 125.291 120.500 -0.053 0.000 2.229 81 R HA 0.713 5.053 4.340 0.000 0.000 0.328 81 R C -1.423 174.809 176.300 -0.113 0.000 1.009 81 R CA -0.170 55.892 56.100 -0.063 0.000 0.864 81 R CB 0.882 31.146 30.300 -0.060 0.000 1.085 81 R HN 0.653 nan 8.270 nan 0.000 0.453 82 V N 4.781 124.637 119.914 -0.098 0.000 2.588 82 V HA 0.375 4.495 4.120 0.000 0.000 0.304 82 V C -0.501 175.534 176.094 -0.098 0.000 1.042 82 V CA -0.995 61.223 62.300 -0.135 0.000 0.877 82 V CB 1.802 33.546 31.823 -0.132 0.000 0.996 82 V HN 0.746 nan 8.190 nan 0.000 0.425 83 N N 2.366 121.000 118.700 -0.110 0.000 2.272 83 N HA 0.554 5.295 4.740 0.000 0.000 0.305 83 N C -1.473 174.026 175.510 -0.019 0.000 1.103 83 N CA -0.387 52.627 53.050 -0.061 0.000 0.791 83 N CB 2.018 40.461 38.487 -0.074 0.000 1.356 83 N HN 0.921 nan 8.380 nan 0.000 0.486 84 H N 1.577 120.583 119.070 -0.106 0.000 3.094 84 H HA 0.095 4.651 4.556 0.000 0.000 0.346 84 H C 0.220 175.524 175.328 -0.039 0.000 1.238 84 H CA -0.412 55.578 56.048 -0.096 0.000 1.209 84 H CB 1.444 31.131 29.762 -0.125 0.000 1.911 84 H HN 0.267 nan 8.280 nan 0.000 0.540 85 V N 3.492 123.093 119.914 -0.522 0.000 2.428 85 V HA -0.273 3.847 4.120 0.000 0.000 0.255 85 V C 2.093 178.193 176.094 0.010 0.000 1.080 85 V CA 3.360 65.516 62.300 -0.241 0.000 1.083 85 V CB -0.585 31.063 31.823 -0.292 0.000 0.665 85 V HN 0.895 nan 8.190 nan 0.000 0.461 86 T N -2.605 112.117 114.554 0.279 0.000 3.148 86 T HA 0.203 4.553 4.350 0.000 0.000 0.253 86 T C 0.461 175.249 174.700 0.147 0.000 1.134 86 T CA 0.107 62.352 62.100 0.242 0.000 1.051 86 T CB -0.324 68.719 68.868 0.291 0.000 0.959 86 T HN 0.363 nan 8.240 nan 0.000 0.525 87 L N 1.908 123.206 121.223 0.125 0.000 2.329 87 L HA 0.445 4.785 4.340 0.000 0.000 0.279 87 L C 1.141 178.032 176.870 0.034 0.000 1.014 87 L CA -0.771 54.108 54.840 0.066 0.000 0.814 87 L CB 2.032 44.124 42.059 0.055 0.000 1.257 87 L HN 0.168 nan 8.230 nan 0.000 0.424 88 S N 0.945 116.659 115.700 0.024 0.000 2.548 88 S HA 0.052 4.522 4.470 0.000 0.000 0.215 88 S C 0.267 174.869 174.600 0.005 0.000 0.976 88 S CA -0.180 58.027 58.200 0.012 0.000 0.908 88 S CB 0.167 63.374 63.200 0.012 0.000 0.781 88 S HN 0.689 nan 8.310 nan 0.000 0.519 89 Q N 1.056 120.860 119.800 0.006 0.000 2.268 89 Q HA 0.427 4.767 4.340 0.000 0.000 0.266 89 Q C -3.285 172.713 176.000 -0.004 0.000 1.006 89 Q CA -1.935 53.867 55.803 -0.001 0.000 0.824 89 Q CB 1.717 30.456 28.738 0.002 0.000 1.306 89 Q HN -0.036 nan 8.270 nan 0.000 0.424 90 P HA -0.086 nan 4.420 nan 0.000 0.255 90 P C -1.244 176.047 177.300 -0.016 0.000 1.173 90 P CA 0.441 63.527 63.100 -0.023 0.000 0.780 90 P CB 0.254 31.936 31.700 -0.031 0.000 0.758 91 K N 4.154 124.545 120.400 -0.015 0.000 2.218 91 K HA 0.354 4.674 4.320 0.000 0.000 0.276 91 K C -0.403 176.194 176.600 -0.005 0.000 1.022 91 K CA -0.389 55.895 56.287 -0.005 0.000 0.946 91 K CB 0.386 32.886 32.500 0.000 0.000 1.000 91 K HN 0.374 nan 8.250 nan 0.000 0.468 92 I N 3.828 124.404 120.570 0.009 0.000 2.474 92 I HA 0.261 4.431 4.170 0.000 0.000 0.294 92 I C -0.975 175.166 176.117 0.040 0.000 1.005 92 I CA -1.203 60.108 61.300 0.019 0.000 1.113 92 I CB 2.198 40.210 38.000 0.020 0.000 1.289 92 I HN 0.271 nan 8.210 nan 0.000 0.436 93 V N 5.872 125.821 119.914 0.059 0.000 2.398 93 V HA 0.243 4.363 4.120 0.000 0.000 0.282 93 V C -0.080 176.089 176.094 0.125 0.000 1.014 93 V CA -1.041 61.311 62.300 0.086 0.000 0.838 93 V CB 1.092 32.973 31.823 0.096 0.000 1.018 93 V HN 0.664 nan 8.190 nan 0.000 0.432 94 K N 2.810 123.283 120.400 0.122 0.000 2.485 94 K HA 0.050 4.370 4.320 0.000 0.000 0.277 94 K C -0.179 176.564 176.600 0.239 0.000 0.990 94 K CA -0.226 56.162 56.287 0.168 0.000 0.994 94 K CB 0.947 33.518 32.500 0.119 0.000 0.906 94 K HN 0.652 nan 8.250 nan 0.000 0.488 95 W N 3.842 125.216 121.300 0.124 0.000 2.216 95 W HA 0.021 4.681 4.660 0.000 0.000 0.326 95 W C -0.425 176.171 176.519 0.129 0.000 1.319 95 W CA 0.094 57.517 57.345 0.129 0.000 1.213 95 W CB 0.433 29.981 29.460 0.146 0.000 1.171 95 W HN 0.461 nan 8.180 nan 0.000 0.557 96 D N 5.079 125.216 120.400 -0.440 0.000 2.593 96 D HA 0.235 4.875 4.640 0.000 0.000 0.251 96 D C 0.973 176.805 176.300 -0.780 0.000 1.140 96 D CA -0.443 53.237 54.000 -0.533 0.000 0.855 96 D CB 1.365 42.059 40.800 -0.177 0.000 1.267 96 D HN 0.518 nan 8.370 nan 0.000 0.532 97 R N 1.532 121.490 120.500 -0.904 0.000 2.097 97 R HA -0.119 4.222 4.340 0.000 0.000 0.236 97 R C 0.866 177.076 176.300 -0.150 0.000 1.135 97 R CA 1.066 56.835 56.100 -0.551 0.000 0.934 97 R CB -0.020 30.040 30.300 -0.400 0.000 0.846 97 R HN 0.378 nan 8.270 nan 0.000 0.431 98 D N 0.574 120.898 120.400 -0.127 0.000 2.982 98 D HA 0.103 4.743 4.640 0.000 0.000 0.238 98 D C -0.263 176.026 176.300 -0.018 0.000 1.168 98 D CA 0.477 54.453 54.000 -0.041 0.000 0.947 98 D CB 0.037 40.813 40.800 -0.040 0.000 1.147 98 D HN 0.116 nan 8.370 nan 0.000 0.450 99 M N 0.000 119.608 119.600 0.013 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.326 55.300 0.044 0.000 0.988 99 M CB 0.000 32.614 32.600 0.023 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411