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 3mgo_1_E 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 0.000 176.304 176.300 0.006 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.002 0.000 0.988 0 M CB 0.000 32.607 32.600 0.012 0.000 1.302 1 I N 0.803 121.362 120.570 -0.017 0.000 2.648 1 I HA 0.339 4.508 4.170 -0.001 0.000 0.284 1 I C -0.775 175.374 176.117 0.053 0.000 1.153 1 I CA 0.759 62.052 61.300 -0.011 0.000 1.426 1 I CB 0.617 38.573 38.000 -0.074 0.000 1.381 1 I HN 0.649 nan 8.210 nan 0.000 0.571 2 Q N 6.155 126.013 119.800 0.096 0.000 2.274 2 Q HA 0.567 4.906 4.340 -0.001 0.000 0.268 2 Q C -1.250 174.871 176.000 0.202 0.000 1.015 2 Q CA -0.751 55.166 55.803 0.191 0.000 0.775 2 Q CB 2.329 31.162 28.738 0.158 0.000 1.256 2 Q HN 0.671 nan 8.270 nan 0.000 0.442 3 R N 0.923 121.594 120.500 0.284 0.000 2.494 3 R HA 0.433 4.772 4.340 -0.001 0.000 0.305 3 R C -0.372 176.050 176.300 0.204 0.000 0.959 3 R CA -0.684 55.545 56.100 0.214 0.000 0.864 3 R CB 2.085 32.498 30.300 0.189 0.000 1.159 3 R HN 0.380 nan 8.270 nan 0.000 0.446 4 T N 4.142 118.776 114.554 0.133 0.000 2.884 4 T HA 0.222 4.571 4.350 -0.001 0.000 0.298 4 T C -2.084 172.636 174.700 0.032 0.000 0.998 4 T CA -1.645 60.495 62.100 0.066 0.000 1.124 4 T CB 0.590 69.502 68.868 0.073 0.000 0.931 4 T HN 0.333 nan 8.240 nan 0.000 0.531 5 P HA 0.191 nan 4.420 nan 0.000 0.271 5 P C -0.712 176.603 177.300 0.025 0.000 1.220 5 P CA -0.252 62.849 63.100 0.002 0.000 0.768 5 P CB 0.517 32.043 31.700 -0.290 0.000 0.848 6 K N 3.294 123.740 120.400 0.077 0.000 2.218 6 K HA 0.479 4.799 4.320 -0.001 0.000 0.276 6 K C 0.179 176.815 176.600 0.060 0.000 1.022 6 K CA -0.427 55.899 56.287 0.066 0.000 0.946 6 K CB 0.645 33.193 32.500 0.081 0.000 1.000 6 K HN 0.455 nan 8.250 nan 0.000 0.468 7 I N 2.212 122.827 120.570 0.075 0.000 2.498 7 I HA 0.208 4.377 4.170 -0.001 0.000 0.290 7 I C -0.630 175.585 176.117 0.165 0.000 1.032 7 I CA -0.755 60.602 61.300 0.096 0.000 1.073 7 I CB 1.938 39.969 38.000 0.051 0.000 1.251 7 I HN 0.408 nan 8.210 nan 0.000 0.426 8 Q N 5.397 125.357 119.800 0.266 0.000 2.292 8 Q HA 0.531 4.871 4.340 -0.001 0.000 0.270 8 Q C -1.375 174.902 176.000 0.463 0.000 1.024 8 Q CA -0.770 55.246 55.803 0.356 0.000 0.768 8 Q CB 3.489 32.455 28.738 0.379 0.000 1.250 8 Q HN 0.429 nan 8.270 nan 0.000 0.447 9 V N 3.757 123.907 119.914 0.393 0.000 2.370 9 V HA 0.613 4.732 4.120 -0.001 0.000 0.283 9 V C -0.815 175.594 176.094 0.524 0.000 1.023 9 V CA -0.622 61.874 62.300 0.326 0.000 0.857 9 V CB -0.119 31.860 31.823 0.260 0.000 0.985 9 V HN 0.737 nan 8.190 nan 0.000 0.443 10 Y N 1.667 122.085 120.300 0.198 0.000 2.713 10 Y HA 0.768 5.317 4.550 -0.001 0.000 0.335 10 Y C -0.332 175.610 175.900 0.069 0.000 1.222 10 Y CA -1.255 57.004 58.100 0.263 0.000 1.061 10 Y CB 0.936 39.519 38.460 0.206 0.000 1.314 10 Y HN 0.564 nan 8.280 nan 0.000 0.453 11 S N 0.823 116.693 115.700 0.283 0.000 2.651 11 S HA 0.462 4.932 4.470 -0.001 0.000 0.291 11 S C 0.750 175.476 174.600 0.210 0.000 1.141 11 S CA -0.522 57.766 58.200 0.147 0.000 1.027 11 S CB 2.210 65.591 63.200 0.301 0.000 1.043 11 S HN 1.032 nan 8.310 nan 0.000 0.530 12 R N 0.607 121.180 120.500 0.123 0.000 2.073 12 R HA -0.044 4.295 4.340 -0.001 0.000 0.234 12 R C 0.188 176.371 176.300 -0.195 0.000 1.134 12 R CA 1.187 57.254 56.100 -0.055 0.000 0.952 12 R CB -0.194 30.016 30.300 -0.150 0.000 0.850 12 R HN 0.788 nan 8.270 nan 0.000 0.433 13 H N -0.449 118.718 119.070 0.161 0.000 2.651 13 H HA 0.320 4.876 4.556 -0.001 0.000 0.353 13 H C -2.331 173.090 175.328 0.154 0.000 1.178 13 H CA -2.668 53.456 56.048 0.127 0.000 1.224 13 H CB 1.234 31.051 29.762 0.093 0.000 1.702 13 H HN 0.025 nan 8.280 nan 0.000 0.550 14 P HA -0.016 nan 4.420 nan 0.000 0.260 14 P C -0.508 176.919 177.300 0.211 0.000 1.185 14 P CA 0.083 63.306 63.100 0.206 0.000 0.763 14 P CB 0.072 31.858 31.700 0.144 0.000 0.776 15 A N 4.398 127.379 122.820 0.269 0.000 2.545 15 A HA 0.088 4.407 4.320 -0.001 0.000 0.253 15 A C 0.240 177.919 177.584 0.157 0.000 1.074 15 A CA 0.287 52.490 52.037 0.276 0.000 0.760 15 A CB -0.336 18.968 19.000 0.508 0.000 1.005 15 A HN 0.544 nan 8.150 nan 0.000 0.506 16 E N 2.894 123.148 120.200 0.089 0.000 2.241 16 E HA 0.183 4.533 4.350 -0.001 0.000 0.263 16 E C -1.038 175.575 176.600 0.021 0.000 0.882 16 E CA -1.129 55.301 56.400 0.049 0.000 0.769 16 E CB 1.225 30.939 29.700 0.023 0.000 1.185 16 E HN 0.687 nan 8.360 nan 0.000 0.415 17 N N 1.246 119.969 118.700 0.038 0.000 2.356 17 N HA 0.013 4.752 4.740 -0.001 0.000 0.252 17 N C 1.129 176.636 175.510 -0.006 0.000 1.241 17 N CA 1.514 54.581 53.050 0.028 0.000 0.861 17 N CB 0.822 39.335 38.487 0.044 0.000 1.075 17 N HN 0.948 nan 8.380 nan 0.000 0.461 18 G N 1.092 109.877 108.800 -0.025 0.000 2.179 18 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.260 18 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.260 18 G C -0.108 174.754 174.900 -0.064 0.000 0.977 18 G CA 0.249 45.327 45.100 -0.036 0.000 0.641 18 G HN 0.562 nan 8.290 nan 0.000 0.533 19 K N 1.411 121.758 120.400 -0.088 0.000 2.274 19 K HA 0.545 4.864 4.320 -0.001 0.000 0.262 19 K C 0.643 177.142 176.600 -0.168 0.000 0.961 19 K CA 0.058 56.283 56.287 -0.103 0.000 0.833 19 K CB 1.665 34.119 32.500 -0.077 0.000 1.102 19 K HN 0.401 nan 8.250 nan 0.000 0.436 20 S N 2.654 118.262 115.700 -0.154 0.000 2.563 20 S HA 0.098 4.567 4.470 -0.001 0.000 0.284 20 S C 0.144 174.640 174.600 -0.174 0.000 1.331 20 S CA -0.344 57.741 58.200 -0.191 0.000 1.047 20 S CB 0.501 63.624 63.200 -0.129 0.000 0.859 20 S HN 0.711 nan 8.310 nan 0.000 0.514 21 N N -0.147 118.414 118.700 -0.231 0.000 3.179 21 N HA 0.485 5.225 4.740 -0.001 0.000 0.250 21 N C -2.224 173.310 175.510 0.041 0.000 1.507 21 N CA -0.747 52.291 53.050 -0.021 0.000 0.883 21 N CB 1.047 39.433 38.487 -0.167 0.000 1.435 21 N HN 0.575 nan 8.380 nan 0.000 0.532 22 F N 1.052 121.140 119.950 0.231 0.000 2.467 22 F HA 0.481 5.008 4.527 -0.001 0.000 0.336 22 F C 0.078 175.932 175.800 0.089 0.000 1.123 22 F CA -0.748 57.372 58.000 0.200 0.000 0.964 22 F CB 1.451 40.497 39.000 0.076 0.000 1.136 22 F HN 0.236 nan 8.300 nan 0.000 0.447 23 L N 5.558 126.700 121.223 -0.134 0.000 2.260 23 L HA 0.465 4.804 4.340 -0.001 0.000 0.289 23 L C -0.800 175.859 176.870 -0.351 0.000 1.057 23 L CA -0.084 54.323 54.840 -0.721 0.000 0.811 23 L CB -0.101 41.044 42.059 -1.524 0.000 1.184 23 L HN 0.430 nan 8.230 nan 0.000 0.429 24 N N 3.828 122.270 118.700 -0.430 0.000 2.405 24 N HA 0.411 5.150 4.740 -0.001 0.000 0.299 24 N C -1.323 173.969 175.510 -0.363 0.000 1.075 24 N CA -0.341 52.468 53.050 -0.403 0.000 0.884 24 N CB 1.806 39.816 38.487 -0.795 0.000 1.194 24 N HN 0.635 nan 8.380 nan 0.000 0.491 25 c N 3.605 122.168 118.600 -0.061 0.000 2.344 25 c HA 0.416 4.985 4.570 -0.001 0.000 0.326 25 c C -1.053 173.209 174.090 0.287 0.000 1.201 25 c CA -0.774 55.602 56.329 0.077 0.000 1.410 25 c CB -1.270 41.263 42.510 0.039 0.000 2.070 25 c HN 0.664 nan 8.230 nan 0.000 0.445 26 Y N 6.518 126.962 120.300 0.240 0.000 2.367 26 Y HA 0.560 5.109 4.550 -0.001 0.000 0.342 26 Y C 0.035 176.100 175.900 0.274 0.000 0.979 26 Y CA -0.482 57.812 58.100 0.322 0.000 1.161 26 Y CB 1.234 39.951 38.460 0.428 0.000 1.155 26 Y HN 0.678 nan 8.280 nan 0.000 0.503 27 V N 3.637 123.513 119.914 -0.062 0.000 2.459 27 V HA 0.929 5.049 4.120 -0.001 0.000 0.295 27 V C -0.526 175.553 176.094 -0.025 0.000 1.029 27 V CA -0.316 61.959 62.300 -0.042 0.000 0.874 27 V CB 0.875 32.668 31.823 -0.050 0.000 0.985 27 V HN 0.812 nan 8.190 nan 0.000 0.438 28 S N 1.906 117.646 115.700 0.067 0.000 2.607 28 S HA 0.837 5.306 4.470 -0.001 0.000 0.273 28 S C 0.613 175.318 174.600 0.176 0.000 1.148 28 S CA -0.044 58.202 58.200 0.075 0.000 0.833 28 S CB 1.246 64.357 63.200 -0.149 0.000 1.130 28 S HN 2.630 nan 8.310 nan 0.000 0.470 29 G N 0.442 109.285 108.800 0.071 0.000 2.179 29 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.257 29 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.257 29 G C -0.218 174.751 174.900 0.115 0.000 1.010 29 G CA 0.719 45.861 45.100 0.070 0.000 0.736 29 G HN 1.634 nan 8.290 nan 0.000 0.513 30 F N -1.062 118.942 119.950 0.090 0.000 2.450 30 F HA 0.920 5.446 4.527 -0.001 0.000 0.328 30 F C 0.111 176.081 175.800 0.283 0.000 1.068 30 F CA -1.794 56.226 58.000 0.034 0.000 1.007 30 F CB 1.472 40.305 39.000 -0.279 0.000 1.251 30 F HN 0.181 nan 8.300 nan 0.000 0.492 31 H N 0.973 120.312 119.070 0.449 0.000 3.123 31 H HA 0.305 4.861 4.556 -0.001 0.000 0.346 31 H C -2.972 172.661 175.328 0.508 0.000 1.138 31 H CA -1.376 54.961 56.048 0.482 0.000 1.273 31 H CB 2.986 32.908 29.762 0.266 0.000 1.926 31 H HN 0.461 nan 8.280 nan 0.000 0.524 32 P HA 0.052 nan 4.420 nan 0.000 0.302 32 P C 0.729 178.135 177.300 0.177 0.000 1.301 32 P CA -0.011 63.217 63.100 0.214 0.000 0.745 32 P CB 0.745 32.534 31.700 0.149 0.000 1.331 33 S N -2.805 112.725 115.700 -0.284 0.000 2.436 33 S HA -0.026 4.443 4.470 -0.001 0.000 0.228 33 S C 0.670 175.267 174.600 -0.005 0.000 1.014 33 S CA 0.324 58.268 58.200 -0.427 0.000 0.950 33 S CB -0.944 61.555 63.200 -1.167 0.000 0.784 33 S HN 0.315 nan 8.310 nan 0.000 0.504 34 D N 1.830 122.207 120.400 -0.037 0.000 2.451 34 D HA 0.306 4.945 4.640 -0.001 0.000 0.254 34 D C -0.523 175.773 176.300 -0.008 0.000 1.204 34 D CA 0.741 54.715 54.000 -0.044 0.000 0.896 34 D CB 0.363 41.118 40.800 -0.075 0.000 1.136 34 D HN 0.427 nan 8.370 nan 0.000 0.499 35 I N 1.531 122.066 120.570 -0.057 0.000 2.918 35 I HA 0.171 4.340 4.170 -0.001 0.000 0.301 35 I C -1.293 174.732 176.117 -0.152 0.000 1.312 35 I CA -0.693 60.533 61.300 -0.123 0.000 1.007 35 I CB 2.083 39.857 38.000 -0.376 0.000 1.281 35 I HN 0.096 nan 8.210 nan 0.000 0.440 36 E N 5.607 125.701 120.200 -0.177 0.000 2.185 36 E HA 0.513 4.862 4.350 -0.001 0.000 0.261 36 E C -1.500 174.925 176.600 -0.290 0.000 0.879 36 E CA -0.642 55.647 56.400 -0.184 0.000 0.756 36 E CB 2.592 32.220 29.700 -0.121 0.000 1.152 36 E HN 0.227 nan 8.360 nan 0.000 0.416 37 V N 3.679 123.318 119.914 -0.458 0.000 2.444 37 V HA 0.318 4.437 4.120 -0.001 0.000 0.294 37 V C -0.600 175.217 176.094 -0.462 0.000 1.022 37 V CA -0.789 61.122 62.300 -0.648 0.000 0.850 37 V CB 1.770 32.767 31.823 -1.376 0.000 0.992 37 V HN 0.653 nan 8.190 nan 0.000 0.426 38 D N 3.581 123.826 120.400 -0.260 0.000 2.457 38 D HA 0.559 5.199 4.640 -0.001 0.000 0.240 38 D C -0.954 175.290 176.300 -0.093 0.000 1.041 38 D CA -0.454 53.468 54.000 -0.131 0.000 0.861 38 D CB 2.707 43.458 40.800 -0.081 0.000 1.394 38 D HN 0.164 nan 8.370 nan 0.000 0.473 39 L N 1.664 122.859 121.223 -0.046 0.000 2.289 39 L HA 0.461 4.801 4.340 -0.001 0.000 0.285 39 L C -0.313 176.559 176.870 0.003 0.000 1.049 39 L CA -0.413 54.410 54.840 -0.028 0.000 0.804 39 L CB 1.007 43.041 42.059 -0.043 0.000 1.195 39 L HN 0.212 nan 8.230 nan 0.000 0.428 40 L N 3.677 124.918 121.223 0.030 0.000 2.341 40 L HA 0.541 4.880 4.340 -0.001 0.000 0.278 40 L C -0.090 176.800 176.870 0.033 0.000 1.005 40 L CA -0.700 54.155 54.840 0.025 0.000 0.818 40 L CB 1.792 43.856 42.059 0.008 0.000 1.259 40 L HN 0.522 nan 8.230 nan 0.000 0.418 41 K N 3.970 124.345 120.400 -0.041 0.000 2.367 41 K HA 0.262 4.581 4.320 -0.001 0.000 0.263 41 K C -0.338 176.145 176.600 -0.195 0.000 1.000 41 K CA -0.443 55.696 56.287 -0.247 0.000 0.891 41 K CB 0.535 32.949 32.500 -0.144 0.000 1.117 41 K HN 0.627 nan 8.250 nan 0.000 0.443 42 N N 3.361 121.928 118.700 -0.221 0.000 2.727 42 N HA -0.225 4.515 4.740 -0.001 0.000 0.249 42 N C 0.576 176.046 175.510 -0.066 0.000 1.048 42 N CA 1.490 54.468 53.050 -0.121 0.000 0.714 42 N CB -1.257 37.165 38.487 -0.108 0.000 0.959 42 N HN 1.103 nan 8.380 nan 0.000 0.544 43 G N -1.131 107.638 108.800 -0.051 0.000 2.299 43 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.237 43 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.237 43 G C -0.153 174.732 174.900 -0.025 0.000 1.027 43 G CA 0.456 45.539 45.100 -0.028 0.000 0.619 43 G HN 0.531 nan 8.290 nan 0.000 0.513 44 E N 1.391 121.573 120.200 -0.030 0.000 2.301 44 E HA 0.448 4.798 4.350 -0.001 0.000 0.275 44 E C 0.723 177.315 176.600 -0.014 0.000 1.030 44 E CA -0.695 55.693 56.400 -0.020 0.000 0.852 44 E CB 0.722 30.410 29.700 -0.019 0.000 1.060 44 E HN 0.645 nan 8.360 nan 0.000 0.401 45 R N 2.802 123.296 120.500 -0.010 0.000 2.491 45 R HA 0.234 4.573 4.340 -0.001 0.000 0.283 45 R C -0.438 175.864 176.300 0.003 0.000 1.072 45 R CA -0.290 55.807 56.100 -0.006 0.000 1.048 45 R CB 0.258 30.552 30.300 -0.011 0.000 0.983 45 R HN 0.424 nan 8.270 nan 0.000 0.450 46 I N 3.295 123.872 120.570 0.011 0.000 2.371 46 I HA 0.018 4.187 4.170 -0.001 0.000 0.290 46 I C 1.019 177.141 176.117 0.008 0.000 1.028 46 I CA -0.133 61.177 61.300 0.017 0.000 1.345 46 I CB 1.506 39.521 38.000 0.026 0.000 1.407 46 I HN 0.809 nan 8.210 nan 0.000 0.501 47 E N 3.604 123.808 120.200 0.007 0.000 2.112 47 E HA -0.109 4.241 4.350 -0.001 0.000 0.190 47 E C 0.649 177.248 176.600 -0.002 0.000 0.979 47 E CA 0.751 57.154 56.400 0.004 0.000 0.814 47 E CB 0.176 29.878 29.700 0.003 0.000 0.762 47 E HN 0.296 nan 8.360 nan 0.000 0.460 48 K N 1.652 122.048 120.400 -0.007 0.000 2.307 48 K HA 0.123 4.442 4.320 -0.001 0.000 0.240 48 K C -1.433 175.142 176.600 -0.042 0.000 1.214 48 K CA -0.016 56.258 56.287 -0.021 0.000 1.149 48 K CB 0.120 32.611 32.500 -0.016 0.000 1.668 48 K HN -0.168 nan 8.250 nan 0.000 0.314 49 V N 2.366 122.253 119.914 -0.045 0.000 2.487 49 V HA 0.351 4.470 4.120 -0.001 0.000 0.298 49 V C -0.197 175.805 176.094 -0.154 0.000 1.028 49 V CA -0.900 61.355 62.300 -0.075 0.000 0.860 49 V CB 1.802 33.636 31.823 0.018 0.000 0.991 49 V HN 0.508 nan 8.190 nan 0.000 0.427 50 E N 3.576 123.531 120.200 -0.408 0.000 2.249 50 E HA 0.631 4.980 4.350 -0.001 0.000 0.263 50 E C -1.022 175.139 176.600 -0.732 0.000 0.950 50 E CA -0.769 55.270 56.400 -0.602 0.000 0.827 50 E CB 1.939 31.201 29.700 -0.730 0.000 1.220 50 E HN 0.908 nan 8.360 nan 0.000 0.411 51 H N -1.607 117.132 119.070 -0.550 0.000 2.895 51 H HA 0.421 4.976 4.556 -0.001 0.000 0.373 51 H C -0.699 174.543 175.328 -0.143 0.000 1.174 51 H CA -1.050 54.670 56.048 -0.547 0.000 1.144 51 H CB 1.207 30.217 29.762 -1.253 0.000 1.793 51 H HN 0.556 nan 8.280 nan 0.000 0.551 52 S N 1.390 117.185 115.700 0.158 0.000 2.606 52 S HA 0.026 4.496 4.470 -0.001 0.000 0.257 52 S C -0.108 174.573 174.600 0.136 0.000 1.327 52 S CA -0.684 57.610 58.200 0.157 0.000 0.984 52 S CB 0.454 63.768 63.200 0.191 0.000 0.941 52 S HN 0.618 nan 8.310 nan 0.000 0.576 53 D N 1.036 121.483 120.400 0.078 0.000 2.351 53 D HA 0.172 4.811 4.640 -0.001 0.000 0.251 53 D C 0.099 176.418 176.300 0.032 0.000 1.137 53 D CA -0.322 53.714 54.000 0.059 0.000 0.879 53 D CB 0.579 41.394 40.800 0.024 0.000 1.181 53 D HN 0.501 nan 8.370 nan 0.000 0.448 54 L N 2.458 123.710 121.223 0.048 0.000 2.667 54 L HA -0.013 4.327 4.340 -0.001 0.000 0.278 54 L C 0.155 177.017 176.870 -0.013 0.000 1.217 54 L CA 1.038 55.892 54.840 0.023 0.000 0.935 54 L CB -0.013 42.067 42.059 0.034 0.000 1.193 54 L HN 0.272 nan 8.230 nan 0.000 0.493 55 S N 4.047 119.633 115.700 -0.189 0.000 2.732 55 S HA 0.902 5.371 4.470 -0.001 0.000 0.293 55 S C -1.049 173.341 174.600 -0.350 0.000 1.159 55 S CA -0.479 57.502 58.200 -0.365 0.000 0.847 55 S CB 0.949 63.817 63.200 -0.553 0.000 1.169 55 S HN 0.560 nan 8.310 nan 0.000 0.501 56 F N -0.639 119.185 119.950 -0.209 0.000 2.662 56 F HA 0.828 5.354 4.527 -0.001 0.000 0.312 56 F C -0.082 175.779 175.800 0.103 0.000 1.113 56 F CA -0.938 56.989 58.000 -0.121 0.000 0.951 56 F CB 0.774 39.533 39.000 -0.401 0.000 1.344 56 F HN 0.416 nan 8.300 nan 0.000 0.462 57 S N 0.369 116.253 115.700 0.308 0.000 2.607 57 S HA 0.267 4.736 4.470 -0.001 0.000 0.272 57 S C 1.116 175.696 174.600 -0.034 0.000 1.166 57 S CA -0.575 57.696 58.200 0.118 0.000 1.021 57 S CB 0.927 64.161 63.200 0.057 0.000 1.113 57 S HN 0.811 nan 8.310 nan 0.000 0.531 58 K N 0.893 121.214 120.400 -0.133 0.000 2.097 58 K HA -0.161 4.159 4.320 -0.001 0.000 0.206 58 K C 0.766 177.102 176.600 -0.440 0.000 1.049 58 K CA 1.807 57.930 56.287 -0.273 0.000 0.933 58 K CB -0.363 32.030 32.500 -0.178 0.000 0.717 58 K HN 0.656 nan 8.250 nan 0.000 0.442 59 D N -1.820 118.434 120.400 -0.243 0.000 2.324 59 D HA -0.104 4.535 4.640 -0.001 0.000 0.235 59 D C -0.246 176.032 176.300 -0.036 0.000 1.095 59 D CA 0.046 53.952 54.000 -0.157 0.000 0.871 59 D CB -0.576 40.209 40.800 -0.026 0.000 0.906 59 D HN 0.499 nan 8.370 nan 0.000 0.522 60 W N -0.060 121.203 121.300 -0.061 0.000 1.828 60 W HA -0.287 4.373 4.660 -0.001 0.000 0.253 60 W C 0.313 176.612 176.519 -0.368 0.000 1.019 60 W CA 0.475 57.656 57.345 -0.273 0.000 0.447 60 W CB -2.402 26.866 29.460 -0.319 0.000 2.033 60 W HN 0.200 nan 8.180 nan 0.000 1.268 61 S N 0.886 116.581 115.700 -0.009 0.000 2.565 61 S HA 0.585 5.055 4.470 -0.001 0.000 0.276 61 S C -0.143 174.321 174.600 -0.228 0.000 1.326 61 S CA -0.625 57.536 58.200 -0.065 0.000 1.045 61 S CB 0.713 63.930 63.200 0.028 0.000 0.918 61 S HN 0.077 nan 8.310 nan 0.000 0.505 62 F N 1.784 121.537 119.950 -0.329 0.000 2.380 62 F HA 0.542 5.068 4.527 -0.001 0.000 0.325 62 F C 0.271 175.756 175.800 -0.525 0.000 1.136 62 F CA -0.617 57.084 58.000 -0.498 0.000 1.171 62 F CB 0.677 39.188 39.000 -0.816 0.000 1.230 62 F HN 0.759 nan 8.300 nan 0.000 0.554 63 Y N -0.514 119.755 120.300 -0.052 0.000 2.504 63 Y HA 0.816 5.365 4.550 -0.001 0.000 0.344 63 Y C -2.016 174.002 175.900 0.197 0.000 1.023 63 Y CA -1.694 56.418 58.100 0.019 0.000 1.020 63 Y CB 1.091 39.546 38.460 -0.009 0.000 1.282 63 Y HN 0.462 nan 8.280 nan 0.000 0.454 64 L N 3.993 125.430 121.223 0.357 0.000 2.422 64 L HA 0.533 4.872 4.340 -0.001 0.000 0.264 64 L C -1.607 175.548 176.870 0.476 0.000 0.984 64 L CA -1.153 53.905 54.840 0.364 0.000 0.819 64 L CB 2.550 44.842 42.059 0.387 0.000 1.330 64 L HN 0.743 nan 8.230 nan 0.000 0.410 65 L N 2.576 124.082 121.223 0.471 0.000 2.294 65 L HA 0.497 4.836 4.340 -0.001 0.000 0.283 65 L C -1.308 175.803 176.870 0.402 0.000 1.015 65 L CA 0.025 55.183 54.840 0.530 0.000 0.831 65 L CB 0.642 42.971 42.059 0.450 0.000 1.217 65 L HN 0.249 nan 8.230 nan 0.000 0.420 66 Y N 5.701 126.173 120.300 0.286 0.000 2.320 66 Y HA 0.565 5.115 4.550 -0.001 0.000 0.334 66 Y C -0.431 175.580 175.900 0.186 0.000 1.055 66 Y CA -0.057 58.149 58.100 0.178 0.000 1.143 66 Y CB 1.085 39.584 38.460 0.066 0.000 1.193 66 Y HN 0.603 nan 8.280 nan 0.000 0.477 67 Y N -0.658 119.723 120.300 0.136 0.000 2.597 67 Y HA 0.804 5.354 4.550 -0.001 0.000 0.340 67 Y C -0.891 175.075 175.900 0.110 0.000 1.097 67 Y CA -1.335 56.822 58.100 0.094 0.000 1.037 67 Y CB 1.870 40.399 38.460 0.116 0.000 1.305 67 Y HN 0.501 nan 8.280 nan 0.000 0.463 68 T N 0.798 115.469 114.554 0.195 0.000 2.889 68 T HA 0.260 4.610 4.350 -0.001 0.000 0.315 68 T C -1.767 172.882 174.700 -0.084 0.000 1.291 68 T CA -0.672 61.453 62.100 0.041 0.000 1.028 68 T CB 1.690 70.516 68.868 -0.071 0.000 1.235 68 T HN 0.887 nan 8.240 nan 0.000 0.491 69 E N 2.354 122.387 120.200 -0.278 0.000 2.338 69 E HA 0.543 4.892 4.350 -0.001 0.000 0.272 69 E C -0.853 175.670 176.600 -0.128 0.000 1.029 69 E CA -0.388 55.681 56.400 -0.552 0.000 0.872 69 E CB 0.389 29.767 29.700 -0.536 0.000 1.015 69 E HN 0.435 nan 8.360 nan 0.000 0.417 70 F N 0.334 120.045 119.950 -0.398 0.000 2.741 70 F HA 0.506 5.033 4.527 -0.001 0.000 0.313 70 F C -1.549 174.120 175.800 -0.218 0.000 1.153 70 F CA -1.127 56.705 58.000 -0.281 0.000 0.931 70 F CB 1.365 40.128 39.000 -0.396 0.000 1.335 70 F HN 0.108 nan 8.300 nan 0.000 0.460 71 T N 3.210 117.482 114.554 -0.470 0.000 2.892 71 T HA 0.509 4.859 4.350 -0.001 0.000 0.311 71 T C -2.877 171.597 174.700 -0.375 0.000 1.033 71 T CA -1.119 60.685 62.100 -0.493 0.000 0.991 71 T CB 1.305 70.057 68.868 -0.194 0.000 0.981 71 T HN 0.369 nan 8.240 nan 0.000 0.457 72 P HA 0.292 nan 4.420 nan 0.000 0.269 72 P C 0.039 177.410 177.300 0.117 0.000 1.209 72 P CA -0.160 62.933 63.100 -0.011 0.000 0.776 72 P CB 0.559 32.312 31.700 0.089 0.000 0.876 73 T N -2.411 112.291 114.554 0.247 0.000 2.804 73 T HA 0.337 4.687 4.350 -0.001 0.000 0.290 73 T C 0.868 175.672 174.700 0.174 0.000 1.099 73 T CA -0.666 61.532 62.100 0.162 0.000 1.011 73 T CB 1.282 70.228 68.868 0.130 0.000 1.291 73 T HN 0.262 nan 8.240 nan 0.000 0.523 74 E N 0.398 120.663 120.200 0.109 0.000 2.072 74 E HA -0.100 4.250 4.350 -0.001 0.000 0.191 74 E C 1.988 178.639 176.600 0.085 0.000 0.985 74 E CA 0.955 57.406 56.400 0.084 0.000 0.801 74 E CB 0.024 29.755 29.700 0.052 0.000 0.750 74 E HN 0.618 nan 8.360 nan 0.000 0.452 75 K N 0.735 121.183 120.400 0.081 0.000 2.211 75 K HA 0.039 4.359 4.320 -0.001 0.000 0.201 75 K C 0.143 176.781 176.600 0.063 0.000 1.052 75 K CA 0.433 56.754 56.287 0.058 0.000 0.973 75 K CB -0.143 32.380 32.500 0.038 0.000 0.766 75 K HN -0.099 nan 8.250 nan 0.000 0.466 76 D N 3.180 123.639 120.400 0.099 0.000 2.425 76 D HA 0.065 4.705 4.640 -0.001 0.000 0.247 76 D C -0.158 176.179 176.300 0.062 0.000 1.147 76 D CA 0.519 54.543 54.000 0.041 0.000 0.879 76 D CB 0.819 41.674 40.800 0.092 0.000 1.179 76 D HN 0.108 nan 8.370 nan 0.000 0.456 77 E N 2.102 122.245 120.200 -0.094 0.000 2.191 77 E HA 0.338 4.688 4.350 -0.001 0.000 0.278 77 E C -0.590 175.901 176.600 -0.182 0.000 0.972 77 E CA -0.557 55.843 56.400 -0.000 0.000 0.804 77 E CB 1.377 31.078 29.700 0.001 0.000 1.110 77 E HN 0.361 nan 8.360 nan 0.000 0.394 78 Y N -0.116 120.350 120.300 0.276 0.000 2.536 78 Y HA 0.653 5.202 4.550 -0.001 0.000 0.347 78 Y C 0.066 176.067 175.900 0.168 0.000 1.000 78 Y CA -0.799 57.402 58.100 0.168 0.000 1.051 78 Y CB 2.390 40.883 38.460 0.055 0.000 1.259 78 Y HN 0.635 nan 8.280 nan 0.000 0.468 79 A N 0.509 123.464 122.820 0.225 0.000 2.610 79 A HA 0.651 4.970 4.320 -0.001 0.000 0.291 79 A C -1.937 175.691 177.584 0.073 0.000 1.086 79 A CA -0.740 51.386 52.037 0.149 0.000 0.677 79 A CB 1.116 20.175 19.000 0.098 0.000 1.278 79 A HN 0.835 nan 8.150 nan 0.000 0.414 80 c N 1.258 119.889 118.600 0.052 0.000 2.345 80 c HA 0.798 5.367 4.570 -0.001 0.000 0.323 80 c C 0.031 174.106 174.090 -0.025 0.000 1.276 80 c CA -0.517 55.810 56.329 -0.004 0.000 1.543 80 c CB 0.215 42.724 42.510 -0.003 0.000 2.211 80 c HN 0.836 nan 8.230 nan 0.000 0.493 81 R N 5.232 125.696 120.500 -0.060 0.000 2.265 81 R HA 0.703 5.042 4.340 -0.001 0.000 0.328 81 R C -1.688 174.542 176.300 -0.116 0.000 0.969 81 R CA -0.242 55.818 56.100 -0.067 0.000 0.832 81 R CB 1.191 31.458 30.300 -0.054 0.000 1.139 81 R HN 0.662 nan 8.270 nan 0.000 0.457 82 V N 4.445 124.295 119.914 -0.106 0.000 2.540 82 V HA 0.334 4.454 4.120 -0.001 0.000 0.302 82 V C -0.554 175.478 176.094 -0.103 0.000 1.035 82 V CA -0.953 61.259 62.300 -0.147 0.000 0.873 82 V CB 1.804 33.531 31.823 -0.160 0.000 0.992 82 V HN 0.727 nan 8.190 nan 0.000 0.428 83 N N 2.564 121.198 118.700 -0.109 0.000 2.284 83 N HA 0.538 5.278 4.740 -0.001 0.000 0.300 83 N C -1.207 174.292 175.510 -0.018 0.000 1.047 83 N CA -0.417 52.598 53.050 -0.058 0.000 0.821 83 N CB 1.431 39.881 38.487 -0.062 0.000 1.337 83 N HN 0.893 nan 8.380 nan 0.000 0.482 84 H N 2.067 121.071 119.070 -0.110 0.000 3.064 84 H HA 0.173 4.728 4.556 -0.001 0.000 0.352 84 H C -0.048 175.255 175.328 -0.042 0.000 1.260 84 H CA -0.525 55.463 56.048 -0.100 0.000 1.160 84 H CB 1.672 31.358 29.762 -0.127 0.000 1.879 84 H HN 0.293 nan 8.280 nan 0.000 0.544 85 V N 2.969 122.557 119.914 -0.544 0.000 2.568 85 V HA -0.214 3.906 4.120 -0.001 0.000 0.253 85 V C 2.041 178.094 176.094 -0.068 0.000 1.072 85 V CA 2.978 65.116 62.300 -0.270 0.000 1.084 85 V CB -0.578 31.069 31.823 -0.294 0.000 0.676 85 V HN 0.885 nan 8.190 nan 0.000 0.469 86 T N -2.211 112.403 114.554 0.100 0.000 3.148 86 T HA 0.203 4.552 4.350 -0.001 0.000 0.253 86 T C 0.404 175.174 174.700 0.117 0.000 1.134 86 T CA 0.098 62.303 62.100 0.176 0.000 1.051 86 T CB -0.409 68.641 68.868 0.303 0.000 0.959 86 T HN 0.351 nan 8.240 nan 0.000 0.525 87 L N 2.053 123.328 121.223 0.086 0.000 2.333 87 L HA 0.405 4.744 4.340 -0.001 0.000 0.280 87 L C 1.490 178.373 176.870 0.021 0.000 1.004 87 L CA -0.787 54.083 54.840 0.051 0.000 0.820 87 L CB 1.928 44.014 42.059 0.046 0.000 1.247 87 L HN 0.159 nan 8.230 nan 0.000 0.416 88 S N 1.706 117.416 115.700 0.017 0.000 2.419 88 S HA -0.112 4.357 4.470 -0.001 0.000 0.233 88 S C 0.441 175.042 174.600 0.001 0.000 1.016 88 S CA 0.508 58.712 58.200 0.007 0.000 0.974 88 S CB -0.194 63.011 63.200 0.009 0.000 0.786 88 S HN 0.765 nan 8.310 nan 0.000 0.492 89 Q N -0.704 119.096 119.800 0.001 0.000 2.522 89 Q HA 0.577 4.917 4.340 -0.001 0.000 0.285 89 Q C -3.558 172.438 176.000 -0.007 0.000 0.982 89 Q CA -2.439 53.361 55.803 -0.005 0.000 0.805 89 Q CB 0.536 29.271 28.738 -0.004 0.000 1.457 89 Q HN -0.080 nan 8.270 nan 0.000 0.394 90 P HA -0.014 nan 4.420 nan 0.000 0.262 90 P C -1.240 176.049 177.300 -0.018 0.000 1.182 90 P CA 0.169 63.255 63.100 -0.024 0.000 0.761 90 P CB 0.426 32.108 31.700 -0.031 0.000 0.795 91 K N 4.026 124.413 120.400 -0.021 0.000 2.211 91 K HA 0.333 4.652 4.320 -0.001 0.000 0.275 91 K C -0.537 176.055 176.600 -0.012 0.000 1.024 91 K CA -0.517 55.763 56.287 -0.011 0.000 0.887 91 K CB 0.440 32.935 32.500 -0.008 0.000 1.084 91 K HN 0.329 nan 8.250 nan 0.000 0.463 92 I N 5.299 125.869 120.570 0.000 0.000 2.321 92 I HA 0.230 4.399 4.170 -0.001 0.000 0.291 92 I C -0.466 175.667 176.117 0.027 0.000 0.998 92 I CA -0.853 60.453 61.300 0.009 0.000 1.227 92 I CB 1.337 39.343 38.000 0.011 0.000 1.368 92 I HN 0.308 nan 8.210 nan 0.000 0.466 93 V N 7.003 126.941 119.914 0.041 0.000 2.407 93 V HA 0.312 4.431 4.120 -0.001 0.000 0.291 93 V C 0.353 176.509 176.094 0.103 0.000 1.018 93 V CA -1.035 61.306 62.300 0.068 0.000 0.842 93 V CB 1.657 33.527 31.823 0.078 0.000 0.996 93 V HN 0.640 nan 8.190 nan 0.000 0.426 94 K N 3.011 123.475 120.400 0.106 0.000 2.258 94 K HA 0.169 4.488 4.320 -0.001 0.000 0.264 94 K C -0.477 176.258 176.600 0.225 0.000 1.007 94 K CA -0.361 56.013 56.287 0.146 0.000 0.941 94 K CB 1.055 33.612 32.500 0.095 0.000 0.966 94 K HN 0.682 nan 8.250 nan 0.000 0.480 95 W N 3.648 125.004 121.300 0.093 0.000 2.311 95 W HA 0.098 4.757 4.660 -0.001 0.000 0.310 95 W C -0.697 175.892 176.519 0.117 0.000 1.274 95 W CA -0.287 57.124 57.345 0.109 0.000 1.215 95 W CB 0.501 30.033 29.460 0.120 0.000 1.227 95 W HN 0.418 nan 8.180 nan 0.000 0.523 96 D N 5.199 125.403 120.400 -0.327 0.000 2.492 96 D HA 0.245 4.884 4.640 -0.001 0.000 0.248 96 D C 1.091 177.036 176.300 -0.592 0.000 1.101 96 D CA -0.436 53.289 54.000 -0.459 0.000 0.840 96 D CB 1.297 42.009 40.800 -0.148 0.000 1.209 96 D HN 0.588 nan 8.370 nan 0.000 0.524 97 R N 1.826 121.864 120.500 -0.770 0.000 2.117 97 R HA -0.124 4.215 4.340 -0.001 0.000 0.243 97 R C 0.433 176.680 176.300 -0.088 0.000 1.143 97 R CA 1.356 57.222 56.100 -0.390 0.000 0.968 97 R CB 0.090 30.206 30.300 -0.307 0.000 0.863 97 R HN 0.428 nan 8.270 nan 0.000 0.444 98 D N -0.448 119.890 120.400 -0.103 0.000 2.336 98 D HA 0.077 4.716 4.640 -0.001 0.000 0.229 98 D C 0.562 176.863 176.300 0.002 0.000 1.061 98 D CA 0.791 54.773 54.000 -0.030 0.000 0.875 98 D CB 0.238 41.014 40.800 -0.039 0.000 0.904 98 D HN 0.232 nan 8.370 nan 0.000 0.525 99 M N 0.000 119.614 119.600 0.023 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.339 55.300 0.065 0.000 0.988 99 M CB 0.000 32.633 32.600 0.055 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411