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 3mgt_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 0.000 176.310 176.300 0.016 0.000 1.140 0 M CA 0.000 55.303 55.300 0.005 0.000 0.988 0 M CB 0.000 32.603 32.600 0.006 0.000 1.302 1 I N 1.784 122.351 120.570 -0.005 0.000 2.826 1 I HA -0.026 4.878 4.170 1.223 0.000 0.295 1 I C -0.292 175.870 176.117 0.075 0.000 1.213 1 I CA 1.039 62.337 61.300 -0.004 0.000 1.436 1 I CB 0.331 38.270 38.000 -0.103 0.000 1.348 1 I HN 0.498 nan 8.210 nan 0.000 0.570 2 Q N 6.785 126.649 119.800 0.106 0.000 2.263 2 Q HA 0.490 5.564 4.340 1.223 0.000 0.266 2 Q C -1.122 175.001 176.000 0.205 0.000 1.002 2 Q CA -0.800 55.120 55.803 0.196 0.000 0.790 2 Q CB 2.603 31.432 28.738 0.152 0.000 1.272 2 Q HN 0.541 nan 8.270 nan 0.000 0.435 3 R N 0.949 121.624 120.500 0.291 0.000 2.480 3 R HA 0.404 5.478 4.340 1.223 0.000 0.306 3 R C -0.544 175.884 176.300 0.213 0.000 0.958 3 R CA -0.513 55.719 56.100 0.220 0.000 0.861 3 R CB 2.208 32.625 30.300 0.195 0.000 1.171 3 R HN 0.397 nan 8.270 nan 0.000 0.445 4 T N 4.334 118.975 114.554 0.144 0.000 2.884 4 T HA 0.248 5.331 4.350 1.223 0.000 0.298 4 T C -2.121 172.604 174.700 0.041 0.000 0.998 4 T CA -1.625 60.525 62.100 0.083 0.000 1.124 4 T CB 0.652 69.573 68.868 0.090 0.000 0.931 4 T HN 0.318 nan 8.240 nan 0.000 0.531 5 P HA 0.196 nan 4.420 nan 0.000 0.271 5 P C -0.627 176.696 177.300 0.038 0.000 1.220 5 P CA -0.251 62.859 63.100 0.017 0.000 0.768 5 P CB 0.537 32.105 31.700 -0.221 0.000 0.848 6 K N 3.012 123.462 120.400 0.082 0.000 2.237 6 K HA 0.463 5.516 4.320 1.223 0.000 0.270 6 K C 0.194 176.835 176.600 0.068 0.000 1.015 6 K CA -0.344 55.986 56.287 0.071 0.000 0.949 6 K CB 0.518 33.068 32.500 0.082 0.000 0.976 6 K HN 0.456 nan 8.250 nan 0.000 0.472 7 I N 2.130 122.749 120.570 0.082 0.000 2.499 7 I HA 0.198 5.102 4.170 1.223 0.000 0.288 7 I C -0.733 175.484 176.117 0.167 0.000 1.048 7 I CA -0.726 60.637 61.300 0.105 0.000 1.062 7 I CB 1.973 40.014 38.000 0.067 0.000 1.238 7 I HN 0.417 nan 8.210 nan 0.000 0.426 8 Q N 5.328 125.287 119.800 0.266 0.000 2.321 8 Q HA 0.597 5.671 4.340 1.223 0.000 0.270 8 Q C -1.351 174.939 176.000 0.484 0.000 1.032 8 Q CA -0.795 55.215 55.803 0.346 0.000 0.784 8 Q CB 3.576 32.508 28.738 0.325 0.000 1.264 8 Q HN 0.413 nan 8.270 nan 0.000 0.448 9 V N 3.592 123.766 119.914 0.433 0.000 2.459 9 V HA 0.666 5.520 4.120 1.223 0.000 0.295 9 V C -0.899 175.554 176.094 0.598 0.000 1.029 9 V CA -0.681 61.847 62.300 0.379 0.000 0.874 9 V CB 0.433 32.427 31.823 0.285 0.000 0.985 9 V HN 0.775 nan 8.190 nan 0.000 0.438 10 Y N 1.328 121.769 120.300 0.236 0.000 2.732 10 Y HA 0.686 5.963 4.550 1.212 0.000 0.342 10 Y C -0.446 175.520 175.900 0.109 0.000 1.203 10 Y CA -1.181 57.120 58.100 0.334 0.000 1.092 10 Y CB 0.746 39.355 38.460 0.249 0.000 1.345 10 Y HN 0.606 nan 8.280 nan 0.000 0.458 11 S N 1.246 117.160 115.700 0.358 0.000 2.617 11 S HA 0.446 5.650 4.470 1.223 0.000 0.283 11 S C 0.802 175.552 174.600 0.249 0.000 1.189 11 S CA -0.400 57.925 58.200 0.208 0.000 1.036 11 S CB 2.129 65.573 63.200 0.407 0.000 1.014 11 S HN 1.056 nan 8.310 nan 0.000 0.522 12 R N 0.827 121.424 120.500 0.161 0.000 2.073 12 R HA -0.054 5.020 4.340 1.223 0.000 0.234 12 R C 0.195 176.408 176.300 -0.145 0.000 1.134 12 R CA 1.187 57.283 56.100 -0.006 0.000 0.952 12 R CB -0.202 30.056 30.300 -0.069 0.000 0.850 12 R HN 0.795 nan 8.270 nan 0.000 0.433 13 H N -0.182 118.991 119.070 0.173 0.000 2.573 13 H HA 0.322 5.614 4.556 1.227 0.000 0.351 13 H C -2.305 173.121 175.328 0.163 0.000 1.163 13 H CA -2.629 53.500 56.048 0.135 0.000 1.205 13 H CB 1.318 31.138 29.762 0.098 0.000 1.605 13 H HN 0.058 nan 8.280 nan 0.000 0.525 14 P HA -0.035 nan 4.420 nan 0.000 0.264 14 P C -0.542 176.887 177.300 0.217 0.000 1.183 14 P CA 0.103 63.329 63.100 0.211 0.000 0.763 14 P CB 0.294 32.081 31.700 0.145 0.000 0.807 15 A N 3.869 126.847 122.820 0.263 0.000 2.492 15 A HA 0.150 5.203 4.320 1.223 0.000 0.254 15 A C 0.162 177.831 177.584 0.141 0.000 1.091 15 A CA 0.150 52.344 52.037 0.262 0.000 0.768 15 A CB -0.259 19.019 19.000 0.463 0.000 1.028 15 A HN 0.540 nan 8.150 nan 0.000 0.498 16 E N 2.774 123.018 120.200 0.074 0.000 2.244 16 E HA 0.160 5.243 4.350 1.223 0.000 0.260 16 E C -1.037 175.569 176.600 0.009 0.000 0.884 16 E CA -1.054 55.368 56.400 0.038 0.000 0.777 16 E CB 1.221 30.930 29.700 0.015 0.000 1.197 16 E HN 0.694 nan 8.360 nan 0.000 0.416 17 N N 1.272 119.990 118.700 0.030 0.000 2.357 17 N HA -0.009 5.464 4.740 1.223 0.000 0.257 17 N C 1.109 176.612 175.510 -0.011 0.000 1.250 17 N CA 1.517 54.580 53.050 0.021 0.000 0.862 17 N CB 0.898 39.410 38.487 0.041 0.000 1.066 17 N HN 0.950 nan 8.380 nan 0.000 0.468 18 G N 1.198 109.978 108.800 -0.032 0.000 2.176 18 G HA2 -0.290 4.404 3.960 1.223 0.000 0.253 18 G HA3 -0.290 4.404 3.960 1.223 0.000 0.253 18 G C -0.099 174.758 174.900 -0.072 0.000 0.979 18 G CA 0.184 45.258 45.100 -0.043 0.000 0.641 18 G HN 0.561 nan 8.290 nan 0.000 0.530 19 K N 0.883 121.225 120.400 -0.098 0.000 2.207 19 K HA 0.607 5.660 4.320 1.223 0.000 0.255 19 K C 0.274 176.764 176.600 -0.183 0.000 0.941 19 K CA -0.541 55.677 56.287 -0.115 0.000 0.825 19 K CB 1.751 34.198 32.500 -0.088 0.000 1.119 19 K HN 0.089 nan 8.250 nan 0.000 0.430 20 S N 1.903 117.504 115.700 -0.165 0.000 2.559 20 S HA 0.046 5.250 4.470 1.223 0.000 0.282 20 S C 0.075 174.557 174.600 -0.197 0.000 1.336 20 S CA 0.098 58.181 58.200 -0.195 0.000 1.037 20 S CB 0.071 63.190 63.200 -0.134 0.000 0.853 20 S HN 0.629 nan 8.310 nan 0.000 0.523 21 N N -0.313 118.254 118.700 -0.222 0.000 3.356 21 N HA 0.360 5.834 4.740 1.223 0.000 0.246 21 N C -2.242 173.292 175.510 0.040 0.000 1.480 21 N CA -0.529 52.509 53.050 -0.020 0.000 0.877 21 N CB 0.476 38.847 38.487 -0.192 0.000 1.431 21 N HN 0.386 nan 8.380 nan 0.000 0.500 22 F N 1.039 121.150 119.950 0.267 0.000 2.493 22 F HA 0.499 5.763 4.527 1.229 0.000 0.329 22 F C 0.065 175.908 175.800 0.072 0.000 1.126 22 F CA -0.719 57.412 58.000 0.217 0.000 0.937 22 F CB 1.478 40.535 39.000 0.095 0.000 1.146 22 F HN 0.264 nan 8.300 nan 0.000 0.442 23 L N 5.412 126.512 121.223 -0.206 0.000 2.281 23 L HA 0.442 5.515 4.340 1.223 0.000 0.285 23 L C -0.676 175.963 176.870 -0.384 0.000 1.074 23 L CA 0.023 54.362 54.840 -0.835 0.000 0.817 23 L CB -0.044 41.072 42.059 -1.571 0.000 1.168 23 L HN 0.446 nan 8.230 nan 0.000 0.434 24 N N 3.739 122.154 118.700 -0.475 0.000 2.405 24 N HA 0.410 5.884 4.740 1.223 0.000 0.299 24 N C -1.400 173.896 175.510 -0.358 0.000 1.075 24 N CA -0.334 52.450 53.050 -0.444 0.000 0.884 24 N CB 1.843 39.770 38.487 -0.934 0.000 1.194 24 N HN 0.616 nan 8.380 nan 0.000 0.491 25 c N 3.540 122.116 118.600 -0.041 0.000 2.383 25 c HA 0.406 5.710 4.570 1.223 0.000 0.330 25 c C -1.104 173.184 174.090 0.331 0.000 1.168 25 c CA -0.761 55.642 56.329 0.123 0.000 1.374 25 c CB -1.176 41.380 42.510 0.077 0.000 2.014 25 c HN 0.677 nan 8.230 nan 0.000 0.439 26 Y N 6.617 127.092 120.300 0.292 0.000 2.353 26 Y HA 0.576 5.817 4.550 1.152 0.000 0.340 26 Y C -0.046 176.031 175.900 0.295 0.000 0.972 26 Y CA -0.554 57.753 58.100 0.344 0.000 1.157 26 Y CB 1.234 39.948 38.460 0.423 0.000 1.157 26 Y HN 0.663 nan 8.280 nan 0.000 0.495 27 V N 3.745 123.645 119.914 -0.024 0.000 2.417 27 V HA 0.909 5.762 4.120 1.223 0.000 0.291 27 V C -0.495 175.603 176.094 0.006 0.000 1.024 27 V CA -0.293 62.001 62.300 -0.009 0.000 0.861 27 V CB 0.788 32.607 31.823 -0.006 0.000 0.985 27 V HN 0.817 nan 8.190 nan 0.000 0.436 28 S N 2.068 117.801 115.700 0.056 0.000 2.618 28 S HA 0.848 6.052 4.470 1.223 0.000 0.277 28 S C 0.613 175.322 174.600 0.182 0.000 1.138 28 S CA -0.059 58.182 58.200 0.069 0.000 0.844 28 S CB 1.350 64.457 63.200 -0.155 0.000 1.127 28 S HN 2.643 nan 8.310 nan 0.000 0.474 29 G N 0.543 109.398 108.800 0.092 0.000 2.160 29 G HA2 -0.196 4.498 3.960 1.223 0.000 0.251 29 G HA3 -0.196 4.498 3.960 1.223 0.000 0.251 29 G C -0.241 174.739 174.900 0.133 0.000 1.008 29 G CA 0.619 45.770 45.100 0.084 0.000 0.724 29 G HN 1.616 nan 8.290 nan 0.000 0.514 30 F N -0.937 119.072 119.950 0.098 0.000 2.440 30 F HA 0.918 6.190 4.527 1.242 0.000 0.328 30 F C 0.124 176.106 175.800 0.303 0.000 1.070 30 F CA -1.800 56.227 58.000 0.044 0.000 1.011 30 F CB 1.463 40.306 39.000 -0.262 0.000 1.226 30 F HN 0.197 nan 8.300 nan 0.000 0.491 31 H N 1.066 120.399 119.070 0.438 0.000 3.140 31 H HA 0.288 5.575 4.556 1.218 0.000 0.336 31 H C -3.008 172.622 175.328 0.503 0.000 1.142 31 H CA -1.374 54.962 56.048 0.481 0.000 1.308 31 H CB 2.950 32.870 29.762 0.265 0.000 1.970 31 H HN 0.468 nan 8.280 nan 0.000 0.521 32 P HA 0.009 nan 4.420 nan 0.000 0.282 32 P C 0.669 178.077 177.300 0.180 0.000 1.286 32 P CA -0.006 63.204 63.100 0.183 0.000 0.777 32 P CB 0.794 32.563 31.700 0.116 0.000 1.184 33 S N -2.567 112.977 115.700 -0.261 0.000 2.496 33 S HA -0.023 5.181 4.470 1.223 0.000 0.224 33 S C 0.157 174.750 174.600 -0.011 0.000 0.996 33 S CA 0.043 57.990 58.200 -0.421 0.000 0.927 33 S CB -1.093 61.365 63.200 -1.236 0.000 0.774 33 S HN 0.350 nan 8.310 nan 0.000 0.524 34 D N 1.619 122.006 120.400 -0.023 0.000 2.450 34 D HA 0.533 5.907 4.640 1.223 0.000 0.247 34 D C -0.463 175.845 176.300 0.014 0.000 1.162 34 D CA 0.470 54.451 54.000 -0.031 0.000 0.879 34 D CB 0.577 41.337 40.800 -0.067 0.000 1.163 34 D HN 0.403 nan 8.370 nan 0.000 0.472 35 I N 0.649 121.184 120.570 -0.058 0.000 2.785 35 I HA 0.166 5.070 4.170 1.223 0.000 0.293 35 I C -1.696 174.322 176.117 -0.166 0.000 1.446 35 I CA -0.687 60.536 61.300 -0.129 0.000 1.028 35 I CB 1.847 39.602 38.000 -0.408 0.000 1.349 35 I HN 0.286 nan 8.210 nan 0.000 0.438 36 E N 6.291 126.385 120.200 -0.177 0.000 2.158 36 E HA 0.658 5.742 4.350 1.223 0.000 0.271 36 E C -1.934 174.489 176.600 -0.296 0.000 0.911 36 E CA -0.621 55.660 56.400 -0.198 0.000 0.767 36 E CB 1.963 31.583 29.700 -0.134 0.000 1.120 36 E HN 0.408 nan 8.360 nan 0.000 0.405 37 V N 4.806 124.449 119.914 -0.452 0.000 2.525 37 V HA 0.344 5.198 4.120 1.223 0.000 0.299 37 V C -0.881 174.923 176.094 -0.484 0.000 1.034 37 V CA -0.913 61.023 62.300 -0.608 0.000 0.863 37 V CB 1.879 32.976 31.823 -1.209 0.000 0.999 37 V HN 0.722 nan 8.190 nan 0.000 0.423 38 D N 4.023 124.257 120.400 -0.277 0.000 2.481 38 D HA 0.591 5.965 4.640 1.223 0.000 0.244 38 D C -0.649 175.585 176.300 -0.110 0.000 1.057 38 D CA -0.323 53.581 54.000 -0.160 0.000 0.848 38 D CB 2.901 43.641 40.800 -0.101 0.000 1.388 38 D HN 0.308 nan 8.370 nan 0.000 0.475 39 L N 1.827 123.011 121.223 -0.064 0.000 2.289 39 L HA 0.463 5.536 4.340 1.223 0.000 0.285 39 L C -0.270 176.598 176.870 -0.003 0.000 1.049 39 L CA -0.668 54.152 54.840 -0.033 0.000 0.804 39 L CB 0.961 42.996 42.059 -0.039 0.000 1.195 39 L HN 0.121 nan 8.230 nan 0.000 0.428 40 L N 4.104 125.340 121.223 0.021 0.000 2.341 40 L HA 0.507 5.580 4.340 1.223 0.000 0.278 40 L C -0.247 176.625 176.870 0.003 0.000 1.005 40 L CA -0.587 54.259 54.840 0.010 0.000 0.818 40 L CB 1.933 43.991 42.059 -0.002 0.000 1.259 40 L HN 0.532 nan 8.230 nan 0.000 0.418 41 K N 4.243 124.601 120.400 -0.069 0.000 2.449 41 K HA 0.262 5.316 4.320 1.223 0.000 0.257 41 K C -0.381 176.086 176.600 -0.221 0.000 0.989 41 K CA -0.413 55.702 56.287 -0.286 0.000 0.916 41 K CB 0.472 32.871 32.500 -0.169 0.000 1.136 41 K HN 0.640 nan 8.250 nan 0.000 0.439 42 N N 3.321 121.877 118.700 -0.241 0.000 2.740 42 N HA -0.196 5.278 4.740 1.223 0.000 0.248 42 N C 0.464 175.929 175.510 -0.074 0.000 1.062 42 N CA 1.411 54.382 53.050 -0.131 0.000 0.704 42 N CB -1.266 37.152 38.487 -0.116 0.000 0.968 42 N HN 1.105 nan 8.380 nan 0.000 0.547 43 G N -1.036 107.728 108.800 -0.060 0.000 2.179 43 G HA2 -0.307 4.387 3.960 1.223 0.000 0.260 43 G HA3 -0.307 4.387 3.960 1.223 0.000 0.260 43 G C -0.275 174.606 174.900 -0.031 0.000 0.977 43 G CA 0.638 45.718 45.100 -0.035 0.000 0.641 43 G HN 0.524 nan 8.290 nan 0.000 0.533 44 E N 0.185 120.362 120.200 -0.037 0.000 2.187 44 E HA 0.367 5.451 4.350 1.223 0.000 0.268 44 E C 0.373 176.960 176.600 -0.022 0.000 0.896 44 E CA -0.975 55.409 56.400 -0.027 0.000 0.766 44 E CB 1.687 31.372 29.700 -0.025 0.000 1.142 44 E HN 0.341 nan 8.360 nan 0.000 0.408 45 R N 3.026 123.515 120.500 -0.018 0.000 2.566 45 R HA 0.008 5.082 4.340 1.223 0.000 0.273 45 R C -0.195 176.101 176.300 -0.006 0.000 0.981 45 R CA 0.330 56.420 56.100 -0.016 0.000 1.091 45 R CB 0.229 30.518 30.300 -0.019 0.000 0.924 45 R HN 0.473 nan 8.270 nan 0.000 0.411 46 I N 4.597 125.168 120.570 0.001 0.000 2.365 46 I HA 0.028 4.932 4.170 1.223 0.000 0.291 46 I C 0.985 177.106 176.117 0.006 0.000 1.004 46 I CA 0.055 61.361 61.300 0.011 0.000 1.311 46 I CB 1.671 39.685 38.000 0.023 0.000 1.401 46 I HN 0.741 nan 8.210 nan 0.000 0.491 47 E N 3.833 124.037 120.200 0.007 0.000 2.340 47 E HA 0.009 5.093 4.350 1.223 0.000 0.194 47 E C 0.681 177.285 176.600 0.006 0.000 0.996 47 E CA 0.380 56.784 56.400 0.006 0.000 0.869 47 E CB 0.342 30.045 29.700 0.005 0.000 0.835 47 E HN 0.298 nan 8.360 nan 0.000 0.493 48 K N 2.117 122.519 120.400 0.002 0.000 2.765 48 K HA 0.190 5.244 4.320 1.223 0.000 0.246 48 K C -1.229 175.358 176.600 -0.021 0.000 1.254 48 K CA -0.092 56.191 56.287 -0.006 0.000 1.219 48 K CB 0.190 32.688 32.500 -0.003 0.000 1.747 48 K HN -0.087 nan 8.250 nan 0.000 0.372 49 V N 2.042 121.945 119.914 -0.018 0.000 2.417 49 V HA 0.300 5.154 4.120 1.223 0.000 0.291 49 V C 0.122 176.159 176.094 -0.095 0.000 1.024 49 V CA -0.833 61.444 62.300 -0.037 0.000 0.861 49 V CB 1.837 33.687 31.823 0.046 0.000 0.985 49 V HN 0.408 nan 8.190 nan 0.000 0.436 50 E N 2.603 122.589 120.200 -0.358 0.000 2.232 50 E HA 0.696 5.779 4.350 1.223 0.000 0.265 50 E C -1.087 175.116 176.600 -0.661 0.000 1.001 50 E CA -0.697 55.369 56.400 -0.558 0.000 0.870 50 E CB 1.829 31.057 29.700 -0.788 0.000 1.175 50 E HN 0.970 nan 8.360 nan 0.000 0.407 51 H N -2.447 116.299 119.070 -0.540 0.000 2.980 51 H HA 0.467 5.752 4.556 1.215 0.000 0.367 51 H C -0.839 174.415 175.328 -0.123 0.000 1.206 51 H CA -1.099 54.635 56.048 -0.523 0.000 1.126 51 H CB 0.840 29.825 29.762 -1.295 0.000 1.838 51 H HN 0.412 nan 8.280 nan 0.000 0.552 52 S N 0.579 116.342 115.700 0.104 0.000 2.608 52 S HA 0.111 5.315 4.470 1.223 0.000 0.261 52 S C -0.301 174.348 174.600 0.081 0.000 1.314 52 S CA -0.766 57.499 58.200 0.109 0.000 0.992 52 S CB 0.432 63.740 63.200 0.179 0.000 0.935 52 S HN 0.680 nan 8.310 nan 0.000 0.564 53 D N 0.840 121.266 120.400 0.044 0.000 2.350 53 D HA 0.185 5.558 4.640 1.223 0.000 0.249 53 D C 0.118 176.441 176.300 0.040 0.000 1.119 53 D CA -0.386 53.638 54.000 0.040 0.000 0.886 53 D CB 0.608 41.413 40.800 0.009 0.000 1.195 53 D HN 0.465 nan 8.370 nan 0.000 0.437 54 L N 2.228 123.489 121.223 0.062 0.000 2.640 54 L HA -0.025 5.048 4.340 1.223 0.000 0.280 54 L C 0.209 177.066 176.870 -0.022 0.000 1.229 54 L CA 1.122 55.986 54.840 0.041 0.000 0.919 54 L CB 0.003 42.095 42.059 0.056 0.000 1.168 54 L HN 0.293 nan 8.230 nan 0.000 0.496 55 S N 3.761 119.341 115.700 -0.199 0.000 2.720 55 S HA 0.895 6.099 4.470 1.223 0.000 0.287 55 S C -1.142 173.201 174.600 -0.429 0.000 1.168 55 S CA -0.445 57.510 58.200 -0.408 0.000 0.832 55 S CB 0.952 63.799 63.200 -0.590 0.000 1.166 55 S HN 0.550 nan 8.310 nan 0.000 0.493 56 F N -0.672 119.095 119.950 -0.304 0.000 2.662 56 F HA 0.821 6.117 4.527 1.282 0.000 0.312 56 F C -0.231 175.602 175.800 0.055 0.000 1.113 56 F CA -0.938 56.943 58.000 -0.199 0.000 0.951 56 F CB 0.800 39.544 39.000 -0.427 0.000 1.344 56 F HN 0.387 nan 8.300 nan 0.000 0.462 57 S N 0.481 116.372 115.700 0.318 0.000 2.686 57 S HA 0.228 5.432 4.470 1.223 0.000 0.270 57 S C 0.967 175.571 174.600 0.005 0.000 1.194 57 S CA -0.580 57.713 58.200 0.154 0.000 0.990 57 S CB 1.234 64.492 63.200 0.095 0.000 1.029 57 S HN 0.742 nan 8.310 nan 0.000 0.560 58 K N 1.544 121.880 120.400 -0.108 0.000 2.211 58 K HA -0.143 4.911 4.320 1.223 0.000 0.204 58 K C 0.935 177.282 176.600 -0.422 0.000 1.047 58 K CA 1.737 57.866 56.287 -0.262 0.000 0.935 58 K CB -0.416 31.978 32.500 -0.177 0.000 0.728 58 K HN 0.659 nan 8.250 nan 0.000 0.452 59 D N -2.510 117.749 120.400 -0.236 0.000 2.328 59 D HA -0.082 5.292 4.640 1.223 0.000 0.226 59 D C -0.075 176.184 176.300 -0.068 0.000 1.066 59 D CA -0.014 53.884 54.000 -0.170 0.000 0.861 59 D CB -0.523 40.252 40.800 -0.041 0.000 0.912 59 D HN 0.427 nan 8.370 nan 0.000 0.521 60 W N -0.033 121.219 121.300 -0.080 0.000 1.828 60 W HA -0.287 5.117 4.660 1.239 0.000 0.253 60 W C 0.287 176.562 176.519 -0.407 0.000 1.019 60 W CA 0.453 57.607 57.345 -0.318 0.000 0.447 60 W CB -2.331 26.919 29.460 -0.349 0.000 2.033 60 W HN 0.204 nan 8.180 nan 0.000 1.268 61 S N 0.710 116.387 115.700 -0.040 0.000 2.565 61 S HA 0.640 5.844 4.470 1.223 0.000 0.274 61 S C -0.206 174.247 174.600 -0.246 0.000 1.309 61 S CA -0.712 57.431 58.200 -0.095 0.000 1.043 61 S CB 0.844 64.057 63.200 0.021 0.000 0.939 61 S HN 0.066 nan 8.310 nan 0.000 0.504 62 F N 1.842 121.581 119.950 -0.353 0.000 2.380 62 F HA 0.528 5.782 4.527 1.212 0.000 0.325 62 F C 0.275 175.704 175.800 -0.617 0.000 1.136 62 F CA -0.571 57.069 58.000 -0.601 0.000 1.171 62 F CB 0.697 39.095 39.000 -1.004 0.000 1.230 62 F HN 0.756 nan 8.300 nan 0.000 0.554 63 Y N -0.321 119.932 120.300 -0.079 0.000 2.534 63 Y HA 0.839 5.389 4.550 0.000 0.000 0.345 63 Y C -1.980 174.049 175.900 0.216 0.000 1.031 63 Y CA -1.701 56.418 58.100 0.032 0.000 1.022 63 Y CB 1.232 39.681 38.460 -0.018 0.000 1.292 63 Y HN 0.454 nan 8.280 nan 0.000 0.459 64 L N 3.812 125.287 121.223 0.420 0.000 2.445 64 L HA 0.502 5.576 4.340 1.223 0.000 0.262 64 L C -1.652 175.495 176.870 0.462 0.000 0.974 64 L CA -1.118 53.958 54.840 0.393 0.000 0.822 64 L CB 2.552 44.854 42.059 0.405 0.000 1.339 64 L HN 0.734 nan 8.230 nan 0.000 0.409 65 L N 2.534 124.027 121.223 0.450 0.000 2.280 65 L HA 0.512 5.585 4.340 1.223 0.000 0.287 65 L C -1.270 175.811 176.870 0.352 0.000 1.023 65 L CA 0.040 55.179 54.840 0.498 0.000 0.819 65 L CB 0.770 43.090 42.059 0.435 0.000 1.212 65 L HN 0.250 nan 8.230 nan 0.000 0.420 66 Y N 5.522 126.005 120.300 0.304 0.000 2.323 66 Y HA 0.597 5.880 4.550 1.223 0.000 0.331 66 Y C -0.501 175.528 175.900 0.215 0.000 1.092 66 Y CA -0.049 58.170 58.100 0.199 0.000 1.150 66 Y CB 1.297 39.801 38.460 0.073 0.000 1.200 66 Y HN 0.598 nan 8.280 nan 0.000 0.472 67 Y N -0.917 119.473 120.300 0.149 0.000 2.609 67 Y HA 0.785 6.067 4.550 1.219 0.000 0.336 67 Y C -0.937 175.039 175.900 0.127 0.000 1.129 67 Y CA -1.308 56.849 58.100 0.096 0.000 1.040 67 Y CB 1.811 40.324 38.460 0.088 0.000 1.310 67 Y HN 0.530 nan 8.280 nan 0.000 0.460 68 T N 0.779 115.468 114.554 0.225 0.000 2.885 68 T HA 0.298 5.382 4.350 1.223 0.000 0.322 68 T C -1.699 172.996 174.700 -0.008 0.000 1.387 68 T CA -0.783 61.373 62.100 0.094 0.000 1.041 68 T CB 1.468 70.320 68.868 -0.026 0.000 1.287 68 T HN 0.795 nan 8.240 nan 0.000 0.491 69 E N 2.262 122.340 120.200 -0.203 0.000 2.360 69 E HA 0.484 5.568 4.350 1.223 0.000 0.269 69 E C -0.701 175.836 176.600 -0.106 0.000 1.022 69 E CA -0.130 55.980 56.400 -0.484 0.000 0.887 69 E CB 0.511 29.927 29.700 -0.473 0.000 0.990 69 E HN 0.423 nan 8.360 nan 0.000 0.426 70 F N -1.179 118.533 119.950 -0.398 0.000 2.645 70 F HA 0.467 5.728 4.527 1.224 0.000 0.310 70 F C -1.073 174.579 175.800 -0.246 0.000 1.102 70 F CA -1.363 56.458 58.000 -0.299 0.000 0.952 70 F CB 1.208 39.939 39.000 -0.448 0.000 1.326 70 F HN 0.037 nan 8.300 nan 0.000 0.456 71 T N 3.946 118.263 114.554 -0.394 0.000 2.893 71 T HA 0.472 5.555 4.350 1.223 0.000 0.324 71 T C -2.673 171.770 174.700 -0.430 0.000 1.082 71 T CA -1.089 60.737 62.100 -0.457 0.000 0.983 71 T CB 0.947 69.700 68.868 -0.191 0.000 1.005 71 T HN 0.365 nan 8.240 nan 0.000 0.475 72 P HA 0.243 nan 4.420 nan 0.000 0.270 72 P C -0.159 177.166 177.300 0.043 0.000 1.216 72 P CA 0.018 62.982 63.100 -0.226 0.000 0.788 72 P CB 0.502 32.123 31.700 -0.133 0.000 0.883 73 T N -0.742 113.943 114.554 0.218 0.000 2.830 73 T HA 0.080 5.163 4.350 1.223 0.000 0.322 73 T C 0.689 175.501 174.700 0.187 0.000 1.501 73 T CA -0.471 61.729 62.100 0.166 0.000 1.036 73 T CB 1.386 70.352 68.868 0.164 0.000 1.379 73 T HN 0.475 nan 8.240 nan 0.000 0.493 74 E N 1.050 121.321 120.200 0.118 0.000 2.072 74 E HA -0.141 4.942 4.350 1.223 0.000 0.191 74 E C 1.775 178.436 176.600 0.101 0.000 0.985 74 E CA 1.283 57.741 56.400 0.098 0.000 0.801 74 E CB 0.162 29.899 29.700 0.061 0.000 0.750 74 E HN 0.449 nan 8.360 nan 0.000 0.452 75 K N 0.278 120.734 120.400 0.094 0.000 2.166 75 K HA 0.027 5.080 4.320 1.223 0.000 0.201 75 K C 0.133 176.782 176.600 0.083 0.000 1.052 75 K CA 0.263 56.593 56.287 0.072 0.000 0.969 75 K CB -0.335 32.194 32.500 0.047 0.000 0.761 75 K HN -0.021 nan 8.250 nan 0.000 0.459 76 D N 2.974 123.444 120.400 0.117 0.000 2.458 76 D HA 0.079 5.452 4.640 1.223 0.000 0.243 76 D C -0.465 175.901 176.300 0.110 0.000 1.146 76 D CA 0.533 54.574 54.000 0.068 0.000 0.877 76 D CB 0.763 41.638 40.800 0.125 0.000 1.176 76 D HN 0.151 nan 8.370 nan 0.000 0.461 77 E N 1.305 121.467 120.200 -0.063 0.000 2.191 77 E HA 0.408 5.492 4.350 1.223 0.000 0.274 77 E C -0.804 175.694 176.600 -0.170 0.000 0.948 77 E CA -0.669 55.756 56.400 0.041 0.000 0.802 77 E CB 1.422 31.145 29.700 0.038 0.000 1.137 77 E HN 0.344 nan 8.360 nan 0.000 0.397 78 Y N 0.294 120.753 120.300 0.265 0.000 2.570 78 Y HA 0.743 6.028 4.550 1.224 0.000 0.345 78 Y C -0.046 175.955 175.900 0.167 0.000 1.014 78 Y CA -0.776 57.418 58.100 0.157 0.000 1.063 78 Y CB 2.340 40.819 38.460 0.031 0.000 1.272 78 Y HN 0.608 nan 8.280 nan 0.000 0.477 79 A N 0.264 123.220 122.820 0.227 0.000 2.601 79 A HA 0.648 5.702 4.320 1.223 0.000 0.291 79 A C -2.004 175.628 177.584 0.081 0.000 1.075 79 A CA -0.732 51.398 52.037 0.155 0.000 0.671 79 A CB 1.091 20.151 19.000 0.100 0.000 1.277 79 A HN 0.823 nan 8.150 nan 0.000 0.417 80 c N 0.776 119.414 118.600 0.063 0.000 2.369 80 c HA 0.822 6.126 4.570 1.223 0.000 0.322 80 c C 0.003 174.085 174.090 -0.014 0.000 1.258 80 c CA -0.437 55.898 56.329 0.009 0.000 1.487 80 c CB 0.348 42.870 42.510 0.020 0.000 2.165 80 c HN 0.864 nan 8.230 nan 0.000 0.483 81 R N 4.701 125.169 120.500 -0.054 0.000 2.343 81 R HA 0.750 5.824 4.340 1.223 0.000 0.320 81 R C -1.617 174.618 176.300 -0.109 0.000 0.956 81 R CA -0.292 55.770 56.100 -0.062 0.000 0.836 81 R CB 1.230 31.497 30.300 -0.055 0.000 1.151 81 R HN 0.651 nan 8.270 nan 0.000 0.450 82 V N 4.473 124.330 119.914 -0.095 0.000 2.540 82 V HA 0.377 5.231 4.120 1.223 0.000 0.302 82 V C -0.714 175.325 176.094 -0.092 0.000 1.035 82 V CA -0.924 61.297 62.300 -0.131 0.000 0.873 82 V CB 1.855 33.597 31.823 -0.135 0.000 0.992 82 V HN 0.727 nan 8.190 nan 0.000 0.428 83 N N 2.701 121.340 118.700 -0.100 0.000 2.258 83 N HA 0.551 6.024 4.740 1.223 0.000 0.299 83 N C -1.288 174.215 175.510 -0.011 0.000 1.047 83 N CA -0.418 52.601 53.050 -0.051 0.000 0.814 83 N CB 1.605 40.057 38.487 -0.058 0.000 1.413 83 N HN 0.899 nan 8.380 nan 0.000 0.478 84 H N 1.409 120.417 119.070 -0.103 0.000 3.042 84 H HA 0.148 5.440 4.556 1.227 0.000 0.346 84 H C 0.654 175.959 175.328 -0.039 0.000 1.294 84 H CA -0.400 55.592 56.048 -0.093 0.000 1.141 84 H CB 1.385 31.075 29.762 -0.120 0.000 1.872 84 H HN 0.262 nan 8.280 nan 0.000 0.541 85 V N 1.168 120.746 119.914 -0.559 0.000 2.568 85 V HA -0.191 4.663 4.120 1.223 0.000 0.253 85 V C 1.862 177.913 176.094 -0.071 0.000 1.072 85 V CA 2.409 64.544 62.300 -0.276 0.000 1.084 85 V CB -1.584 30.064 31.823 -0.291 0.000 0.676 85 V HN 0.796 nan 8.190 nan 0.000 0.469 86 T N -1.906 112.706 114.554 0.097 0.000 3.160 86 T HA 0.281 5.365 4.350 1.223 0.000 0.257 86 T C 0.403 175.174 174.700 0.119 0.000 1.147 86 T CA 0.226 62.431 62.100 0.175 0.000 1.064 86 T CB -0.719 68.327 68.868 0.296 0.000 0.949 86 T HN 0.479 nan 8.240 nan 0.000 0.526 87 L N 1.946 123.221 121.223 0.086 0.000 2.325 87 L HA 0.401 5.474 4.340 1.223 0.000 0.281 87 L C 1.467 178.350 176.870 0.021 0.000 1.004 87 L CA -0.741 54.130 54.840 0.052 0.000 0.823 87 L CB 2.002 44.090 42.059 0.050 0.000 1.236 87 L HN 0.172 nan 8.230 nan 0.000 0.415 88 S N 1.816 117.526 115.700 0.018 0.000 2.423 88 S HA -0.090 5.114 4.470 1.223 0.000 0.231 88 S C 0.436 175.037 174.600 0.001 0.000 1.014 88 S CA 0.388 58.592 58.200 0.007 0.000 0.965 88 S CB -0.113 63.093 63.200 0.009 0.000 0.785 88 S HN 0.742 nan 8.310 nan 0.000 0.495 89 Q N -0.286 119.516 119.800 0.003 0.000 2.418 89 Q HA 0.620 5.694 4.340 1.223 0.000 0.282 89 Q C -3.494 172.503 176.000 -0.004 0.000 1.044 89 Q CA -2.545 53.256 55.803 -0.003 0.000 0.813 89 Q CB 0.842 29.578 28.738 -0.002 0.000 1.428 89 Q HN -0.082 nan 8.270 nan 0.000 0.402 90 P HA -0.030 nan 4.420 nan 0.000 0.262 90 P C -1.157 176.135 177.300 -0.013 0.000 1.182 90 P CA 0.078 63.166 63.100 -0.020 0.000 0.761 90 P CB 0.381 32.064 31.700 -0.028 0.000 0.795 91 K N 4.320 124.712 120.400 -0.014 0.000 2.276 91 K HA 0.340 5.394 4.320 1.223 0.000 0.285 91 K C -0.716 175.881 176.600 -0.005 0.000 1.062 91 K CA 0.020 56.304 56.287 -0.004 0.000 0.918 91 K CB -0.125 32.375 32.500 0.000 0.000 1.055 91 K HN 0.347 nan 8.250 nan 0.000 0.477 92 I N 5.556 126.129 120.570 0.006 0.000 2.330 92 I HA 0.242 5.145 4.170 1.223 0.000 0.289 92 I C -0.821 175.315 176.117 0.033 0.000 1.001 92 I CA -1.201 60.107 61.300 0.014 0.000 1.193 92 I CB 1.640 39.648 38.000 0.012 0.000 1.345 92 I HN 0.278 nan 8.210 nan 0.000 0.461 93 V N 6.971 126.914 119.914 0.048 0.000 2.384 93 V HA 0.303 5.157 4.120 1.223 0.000 0.287 93 V C 0.140 176.299 176.094 0.107 0.000 1.020 93 V CA -0.940 61.405 62.300 0.075 0.000 0.850 93 V CB 1.501 33.378 31.823 0.089 0.000 0.987 93 V HN 0.633 nan 8.190 nan 0.000 0.436 94 K N 3.316 123.782 120.400 0.109 0.000 2.218 94 K HA 0.200 5.253 4.320 1.223 0.000 0.276 94 K C -0.547 176.183 176.600 0.217 0.000 1.022 94 K CA -0.434 55.941 56.287 0.148 0.000 0.946 94 K CB 1.158 33.718 32.500 0.099 0.000 1.000 94 K HN 0.701 nan 8.250 nan 0.000 0.468 95 W N 4.540 125.899 121.300 0.099 0.000 2.368 95 W HA 0.022 5.414 4.660 1.221 0.000 0.316 95 W C -0.485 176.108 176.519 0.123 0.000 1.375 95 W CA -0.040 57.373 57.345 0.114 0.000 1.261 95 W CB 0.323 29.853 29.460 0.117 0.000 1.298 95 W HN 0.428 nan 8.180 nan 0.000 0.539 96 D N 5.924 126.068 120.400 -0.427 0.000 2.344 96 D HA 0.132 5.506 4.640 1.223 0.000 0.239 96 D C 1.377 177.187 176.300 -0.817 0.000 1.064 96 D CA -0.531 53.149 54.000 -0.532 0.000 0.829 96 D CB 1.168 41.849 40.800 -0.198 0.000 1.129 96 D HN 0.686 nan 8.370 nan 0.000 0.506 97 R N 2.209 122.105 120.500 -1.007 0.000 2.328 97 R HA -0.012 5.062 4.340 1.223 0.000 0.207 97 R C -0.165 176.027 176.300 -0.180 0.000 1.056 97 R CA 0.803 56.505 56.100 -0.663 0.000 1.016 97 R CB 0.182 30.179 30.300 -0.506 0.000 0.872 97 R HN 0.175 nan 8.270 nan 0.000 0.471 98 D N 0.134 120.430 120.400 -0.174 0.000 2.368 98 D HA 0.237 5.611 4.640 1.223 0.000 0.218 98 D C 0.228 176.511 176.300 -0.029 0.000 1.112 98 D CA 0.331 54.292 54.000 -0.065 0.000 0.834 98 D CB 0.440 41.201 40.800 -0.065 0.000 0.953 98 D HN 0.268 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.590 119.600 -0.017 0.000 2.572 99 M HA 0.000 5.214 4.480 1.223 0.000 0.227 99 M CA 0.000 55.316 55.300 0.026 0.000 0.988 99 M CB 0.000 32.609 32.600 0.015 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411