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 2x4n_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 0.000 176.292 176.300 -0.013 0.000 1.140 0 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 0 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 1 I N 3.578 124.120 120.570 -0.047 0.000 2.815 1 I HA -0.030 4.085 4.170 -0.092 0.000 0.291 1 I C -0.092 176.032 176.117 0.011 0.000 1.209 1 I CA 1.026 62.291 61.300 -0.058 0.000 1.431 1 I CB 0.531 38.428 38.000 -0.171 0.000 1.351 1 I HN 0.568 nan 8.210 nan 0.000 0.585 2 Q N 6.207 126.042 119.800 0.057 0.000 2.320 2 Q HA 0.524 4.808 4.340 -0.092 0.000 0.272 2 Q C -1.368 174.734 176.000 0.170 0.000 1.023 2 Q CA -0.930 54.969 55.803 0.159 0.000 0.855 2 Q CB 2.801 31.621 28.738 0.138 0.000 1.367 2 Q HN 0.554 nan 8.270 nan 0.000 0.406 3 R N 0.763 121.421 120.500 0.262 0.000 2.628 3 R HA 0.524 4.809 4.340 -0.092 0.000 0.288 3 R C -0.900 175.509 176.300 0.182 0.000 0.980 3 R CA -0.745 55.470 56.100 0.192 0.000 0.891 3 R CB 2.137 32.535 30.300 0.164 0.000 1.188 3 R HN 0.439 nan 8.270 nan 0.000 0.450 4 T N 4.434 119.055 114.554 0.111 0.000 2.869 4 T HA 0.215 4.509 4.350 -0.092 0.000 0.295 4 T C -2.062 172.648 174.700 0.017 0.000 0.987 4 T CA -1.193 60.938 62.100 0.052 0.000 1.109 4 T CB 0.791 69.694 68.868 0.058 0.000 0.932 4 T HN 0.320 nan 8.240 nan 0.000 0.518 5 P HA 0.238 nan 4.420 nan 0.000 0.275 5 P C -0.512 176.795 177.300 0.012 0.000 1.228 5 P CA -0.482 62.610 63.100 -0.014 0.000 0.786 5 P CB 0.840 32.408 31.700 -0.219 0.000 0.927 6 K N 2.347 122.775 120.400 0.047 0.000 2.143 6 K HA 0.556 4.821 4.320 -0.092 0.000 0.272 6 K C 0.011 176.632 176.600 0.034 0.000 1.001 6 K CA -0.575 55.737 56.287 0.041 0.000 0.915 6 K CB 0.790 33.320 32.500 0.050 0.000 1.047 6 K HN 0.435 nan 8.250 nan 0.000 0.458 7 I N 1.937 122.543 120.570 0.060 0.000 2.545 7 I HA 0.256 4.370 4.170 -0.092 0.000 0.292 7 I C -0.673 175.541 176.117 0.162 0.000 1.040 7 I CA -0.825 60.528 61.300 0.089 0.000 1.068 7 I CB 2.067 40.099 38.000 0.054 0.000 1.251 7 I HN 0.398 nan 8.210 nan 0.000 0.424 8 Q N 4.833 124.791 119.800 0.264 0.000 2.285 8 Q HA 0.545 4.829 4.340 -0.092 0.000 0.269 8 Q C -1.500 174.773 176.000 0.454 0.000 1.030 8 Q CA -0.759 55.264 55.803 0.367 0.000 0.788 8 Q CB 3.557 32.548 28.738 0.422 0.000 1.266 8 Q HN 0.413 nan 8.270 nan 0.000 0.438 9 V N 3.819 123.974 119.914 0.402 0.000 2.384 9 V HA 0.632 4.697 4.120 -0.092 0.000 0.287 9 V C -0.898 175.506 176.094 0.517 0.000 1.020 9 V CA -0.613 61.882 62.300 0.325 0.000 0.850 9 V CB 0.082 32.073 31.823 0.279 0.000 0.987 9 V HN 0.752 nan 8.190 nan 0.000 0.436 10 Y N 1.772 122.197 120.300 0.208 0.000 2.702 10 Y HA 0.741 5.228 4.550 -0.105 0.000 0.336 10 Y C -0.390 175.579 175.900 0.114 0.000 1.203 10 Y CA -1.146 57.117 58.100 0.272 0.000 1.072 10 Y CB 1.056 39.638 38.460 0.204 0.000 1.327 10 Y HN 0.529 nan 8.280 nan 0.000 0.456 11 S N 1.186 117.079 115.700 0.322 0.000 2.565 11 S HA 0.441 4.856 4.470 -0.092 0.000 0.290 11 S C 0.731 175.467 174.600 0.227 0.000 1.150 11 S CA -0.657 57.656 58.200 0.189 0.000 1.058 11 S CB 2.206 65.603 63.200 0.328 0.000 1.032 11 S HN 1.006 nan 8.310 nan 0.000 0.510 12 R N 0.789 121.361 120.500 0.120 0.000 2.096 12 R HA -0.109 4.176 4.340 -0.092 0.000 0.240 12 R C 0.201 176.382 176.300 -0.200 0.000 1.139 12 R CA 1.495 57.554 56.100 -0.068 0.000 0.952 12 R CB -0.194 29.998 30.300 -0.179 0.000 0.854 12 R HN 0.777 nan 8.270 nan 0.000 0.436 13 H N -0.833 118.336 119.070 0.165 0.000 2.670 13 H HA 0.321 4.802 4.556 -0.124 0.000 0.361 13 H C -2.315 173.104 175.328 0.151 0.000 1.169 13 H CA -2.687 53.438 56.048 0.128 0.000 1.198 13 H CB 1.219 31.038 29.762 0.095 0.000 1.700 13 H HN 0.008 nan 8.280 nan 0.000 0.542 14 P HA -0.033 nan 4.420 nan 0.000 0.261 14 P C -0.585 176.838 177.300 0.204 0.000 1.173 14 P CA 0.166 63.387 63.100 0.200 0.000 0.760 14 P CB 0.244 32.027 31.700 0.138 0.000 0.783 15 A N 4.147 127.116 122.820 0.248 0.000 2.451 15 A HA 0.191 4.456 4.320 -0.092 0.000 0.266 15 A C 0.157 177.825 177.584 0.140 0.000 1.119 15 A CA 0.007 52.195 52.037 0.252 0.000 0.786 15 A CB -0.269 19.024 19.000 0.488 0.000 1.061 15 A HN 0.536 nan 8.150 nan 0.000 0.503 16 E N 2.841 123.085 120.200 0.073 0.000 2.234 16 E HA 0.227 4.522 4.350 -0.092 0.000 0.266 16 E C -1.029 175.577 176.600 0.010 0.000 0.877 16 E CA -1.189 55.233 56.400 0.038 0.000 0.758 16 E CB 1.269 30.978 29.700 0.015 0.000 1.170 16 E HN 0.643 nan 8.360 nan 0.000 0.415 17 N N 1.213 119.927 118.700 0.024 0.000 2.454 17 N HA 0.100 4.784 4.740 -0.092 0.000 0.260 17 N C 0.993 176.494 175.510 -0.014 0.000 1.218 17 N CA 1.304 54.362 53.050 0.014 0.000 0.904 17 N CB 0.978 39.483 38.487 0.031 0.000 1.065 17 N HN 0.929 nan 8.380 nan 0.000 0.462 18 G N 0.911 109.691 108.800 -0.034 0.000 2.157 18 G HA2 -0.281 3.624 3.960 -0.092 0.000 0.248 18 G HA3 -0.281 3.624 3.960 -0.092 0.000 0.248 18 G C -0.079 174.782 174.900 -0.065 0.000 0.979 18 G CA 0.172 45.248 45.100 -0.041 0.000 0.650 18 G HN 0.553 nan 8.290 nan 0.000 0.529 19 K N 0.570 120.914 120.400 -0.093 0.000 2.267 19 K HA 0.633 4.897 4.320 -0.092 0.000 0.246 19 K C 0.390 176.883 176.600 -0.179 0.000 0.954 19 K CA -0.118 56.102 56.287 -0.111 0.000 0.824 19 K CB 1.770 34.218 32.500 -0.087 0.000 1.167 19 K HN 0.360 nan 8.250 nan 0.000 0.431 20 S N 1.482 117.082 115.700 -0.166 0.000 2.565 20 S HA 0.315 4.730 4.470 -0.092 0.000 0.276 20 S C -0.082 174.404 174.600 -0.190 0.000 1.326 20 S CA -0.525 57.550 58.200 -0.209 0.000 1.045 20 S CB 0.691 63.798 63.200 -0.155 0.000 0.918 20 S HN 0.651 nan 8.310 nan 0.000 0.505 21 N N 0.243 118.790 118.700 -0.254 0.000 3.243 21 N HA 0.524 5.209 4.740 -0.092 0.000 0.280 21 N C -2.136 173.374 175.510 -0.001 0.000 1.545 21 N CA -0.765 52.272 53.050 -0.022 0.000 0.854 21 N CB 1.243 39.672 38.487 -0.097 0.000 1.612 21 N HN 0.614 nan 8.380 nan 0.000 0.577 22 F N 0.995 121.100 119.950 0.260 0.000 2.507 22 F HA 0.468 4.983 4.527 -0.020 0.000 0.325 22 F C 0.025 175.861 175.800 0.061 0.000 1.116 22 F CA -0.803 57.314 58.000 0.196 0.000 0.930 22 F CB 1.597 40.627 39.000 0.049 0.000 1.146 22 F HN 0.220 nan 8.300 nan 0.000 0.447 23 L N 5.242 126.328 121.223 -0.230 0.000 2.281 23 L HA 0.452 4.737 4.340 -0.092 0.000 0.285 23 L C -0.723 175.926 176.870 -0.368 0.000 1.074 23 L CA -0.064 54.311 54.840 -0.775 0.000 0.817 23 L CB 0.017 41.114 42.059 -1.603 0.000 1.168 23 L HN 0.441 nan 8.230 nan 0.000 0.434 24 N N 3.736 122.170 118.700 -0.442 0.000 2.405 24 N HA 0.386 5.070 4.740 -0.092 0.000 0.299 24 N C -1.351 173.952 175.510 -0.346 0.000 1.075 24 N CA -0.317 52.478 53.050 -0.424 0.000 0.884 24 N CB 1.762 39.705 38.487 -0.907 0.000 1.194 24 N HN 0.625 nan 8.380 nan 0.000 0.491 25 c N 3.810 122.376 118.600 -0.056 0.000 2.386 25 c HA 0.360 4.875 4.570 -0.092 0.000 0.318 25 c C -0.950 173.318 174.090 0.298 0.000 1.128 25 c CA -0.766 55.615 56.329 0.087 0.000 1.438 25 c CB -1.386 41.157 42.510 0.056 0.000 1.987 25 c HN 0.639 nan 8.230 nan 0.000 0.426 26 Y N 6.316 126.758 120.300 0.237 0.000 2.383 26 Y HA 0.552 5.053 4.550 -0.081 0.000 0.344 26 Y C 0.054 176.120 175.900 0.277 0.000 0.986 26 Y CA -0.386 57.906 58.100 0.320 0.000 1.175 26 Y CB 1.108 39.820 38.460 0.420 0.000 1.152 26 Y HN 0.634 nan 8.280 nan 0.000 0.511 27 V N 3.738 123.644 119.914 -0.012 0.000 2.495 27 V HA 0.953 5.018 4.120 -0.092 0.000 0.298 27 V C -0.528 175.551 176.094 -0.025 0.000 1.031 27 V CA -0.216 62.062 62.300 -0.036 0.000 0.871 27 V CB 0.966 32.772 31.823 -0.029 0.000 0.988 27 V HN 0.840 nan 8.190 nan 0.000 0.432 28 S N 2.466 118.186 115.700 0.032 0.000 0.000 28 S HA 1.057 5.472 4.470 -0.092 0.000 0.000 28 S C -0.164 174.540 174.600 0.173 0.000 0.000 28 S CA -0.217 58.026 58.200 0.072 0.000 0.000 28 S CB 1.499 64.547 63.200 -0.253 0.000 0.000 28 S HN 2.251 nan 8.310 nan 0.000 0.000 29 G N -0.295 nan 108.800 nan 0.000 0.000 29 G HA2 0.529 4.433 3.960 -0.092 0.000 0.000 29 G HA3 0.529 4.433 3.960 -0.092 0.000 0.000 29 G C -1.430 173.536 174.900 0.111 0.000 0.000 29 G CA -0.499 44.644 45.100 0.071 0.000 0.000 29 G HN 1.317 nan 8.290 nan 0.000 0.000 30 F N -0.544 119.446 119.950 0.067 0.000 2.408 30 F HA 0.918 5.388 4.527 -0.095 0.000 0.325 30 F C -0.175 175.774 175.800 0.247 0.000 1.082 30 F CA -1.039 56.977 58.000 0.028 0.000 1.032 30 F CB 1.674 40.532 39.000 -0.238 0.000 1.259 30 F HN 0.639 nan 8.300 nan 0.000 0.503 31 H N 0.895 120.222 119.070 0.429 0.000 3.140 31 H HA 0.294 4.795 4.556 -0.092 0.000 0.336 31 H C -2.962 172.659 175.328 0.490 0.000 1.142 31 H CA -1.348 54.956 56.048 0.427 0.000 1.308 31 H CB 2.930 32.781 29.762 0.149 0.000 1.970 31 H HN 0.469 nan 8.280 nan 0.000 0.521 32 P HA 0.032 nan 4.420 nan 0.000 0.293 32 P C 0.658 178.191 177.300 0.388 0.000 1.298 32 P CA -0.065 63.253 63.100 0.363 0.000 0.757 32 P CB 0.815 32.653 31.700 0.230 0.000 1.262 33 S N -2.689 113.045 115.700 0.058 0.000 2.461 33 S HA -0.061 4.353 4.470 -0.092 0.000 0.228 33 S C 0.749 175.428 174.600 0.131 0.000 1.005 33 S CA 0.334 58.485 58.200 -0.082 0.000 0.942 33 S CB -1.000 61.675 63.200 -0.875 0.000 0.776 33 S HN 0.398 nan 8.310 nan 0.000 0.514 34 D N 1.582 122.015 120.400 0.054 0.000 2.402 34 D HA 0.291 4.876 4.640 -0.092 0.000 0.268 34 D C -0.651 175.665 176.300 0.026 0.000 1.294 34 D CA 0.461 54.461 54.000 0.001 0.000 0.945 34 D CB -0.202 40.568 40.800 -0.049 0.000 1.112 34 D HN 0.454 nan 8.370 nan 0.000 0.517 35 I N 2.387 122.945 120.570 -0.021 0.000 2.802 35 I HA 0.303 4.417 4.170 -0.092 0.000 0.298 35 I C -1.184 174.851 176.117 -0.136 0.000 1.176 35 I CA -0.754 60.490 61.300 -0.093 0.000 1.025 35 I CB 1.788 39.578 38.000 -0.349 0.000 1.243 35 I HN 0.139 nan 8.210 nan 0.000 0.424 36 E N 5.686 125.790 120.200 -0.159 0.000 2.155 36 E HA 0.569 4.864 4.350 -0.092 0.000 0.264 36 E C -1.481 174.960 176.600 -0.264 0.000 0.886 36 E CA -0.495 55.801 56.400 -0.174 0.000 0.752 36 E CB 2.356 31.987 29.700 -0.114 0.000 1.133 36 E HN 0.246 nan 8.360 nan 0.000 0.414 37 V N 3.637 123.306 119.914 -0.408 0.000 2.588 37 V HA 0.443 4.507 4.120 -0.092 0.000 0.304 37 V C -0.788 175.033 176.094 -0.455 0.000 1.042 37 V CA -0.836 61.121 62.300 -0.572 0.000 0.877 37 V CB 1.964 33.072 31.823 -1.193 0.000 0.996 37 V HN 0.659 nan 8.190 nan 0.000 0.425 38 D N 4.247 124.474 120.400 -0.288 0.000 2.732 38 D HA 0.570 5.155 4.640 -0.092 0.000 0.229 38 D C -0.964 175.262 176.300 -0.124 0.000 1.152 38 D CA -0.417 53.480 54.000 -0.172 0.000 0.854 38 D CB 3.078 43.815 40.800 -0.106 0.000 1.590 38 D HN 0.244 nan 8.370 nan 0.000 0.468 39 L N 0.937 122.113 121.223 -0.078 0.000 2.334 39 L HA 0.562 4.847 4.340 -0.092 0.000 0.275 39 L C -0.397 176.469 176.870 -0.007 0.000 1.036 39 L CA -0.805 54.007 54.840 -0.047 0.000 0.807 39 L CB 1.198 43.217 42.059 -0.066 0.000 1.231 39 L HN 0.131 nan 8.230 nan 0.000 0.438 40 L N 2.748 123.990 121.223 0.031 0.000 2.410 40 L HA 0.529 4.814 4.340 -0.092 0.000 0.270 40 L C -0.585 176.308 176.870 0.037 0.000 0.983 40 L CA -0.662 54.195 54.840 0.028 0.000 0.822 40 L CB 2.142 44.202 42.059 0.002 0.000 1.285 40 L HN 0.506 nan 8.230 nan 0.000 0.409 41 K N 3.182 123.554 120.400 -0.048 0.000 2.389 41 K HA 0.356 4.621 4.320 -0.092 0.000 0.261 41 K C -0.511 175.948 176.600 -0.236 0.000 1.014 41 K CA -0.382 55.712 56.287 -0.322 0.000 0.920 41 K CB 0.476 32.877 32.500 -0.164 0.000 1.149 41 K HN 0.703 nan 8.250 nan 0.000 0.444 42 N N 3.582 122.126 118.700 -0.260 0.000 2.681 42 N HA -0.212 4.472 4.740 -0.092 0.000 0.259 42 N C 0.437 175.901 175.510 -0.076 0.000 1.066 42 N CA 0.561 53.530 53.050 -0.136 0.000 0.717 42 N CB -0.928 37.490 38.487 -0.115 0.000 0.885 42 N HN 1.067 nan 8.380 nan 0.000 0.547 43 G N -0.650 108.116 108.800 -0.057 0.000 2.205 43 G HA2 -0.388 3.516 3.960 -0.092 0.000 0.269 43 G HA3 -0.388 3.516 3.960 -0.092 0.000 0.269 43 G C -0.039 174.844 174.900 -0.028 0.000 0.977 43 G CA 1.070 46.151 45.100 -0.032 0.000 0.652 43 G HN 0.692 nan 8.290 nan 0.000 0.539 44 E N -0.607 119.572 120.200 -0.035 0.000 2.227 44 E HA 0.598 4.893 4.350 -0.092 0.000 0.268 44 E C 0.455 177.046 176.600 -0.015 0.000 0.907 44 E CA -1.186 55.200 56.400 -0.024 0.000 0.786 44 E CB 0.876 30.562 29.700 -0.023 0.000 1.191 44 E HN 0.296 nan 8.360 nan 0.000 0.411 45 R N 3.966 124.459 120.500 -0.012 0.000 2.442 45 R HA 0.198 4.483 4.340 -0.092 0.000 0.291 45 R C -0.477 175.824 176.300 0.002 0.000 1.069 45 R CA -0.090 56.004 56.100 -0.010 0.000 1.022 45 R CB 0.355 30.645 30.300 -0.015 0.000 0.976 45 R HN 0.521 nan 8.270 nan 0.000 0.443 46 I N 4.222 124.796 120.570 0.007 0.000 2.396 46 I HA 0.050 4.165 4.170 -0.092 0.000 0.292 46 I C 1.137 177.260 176.117 0.009 0.000 0.999 46 I CA -0.185 61.126 61.300 0.018 0.000 1.310 46 I CB 1.832 39.849 38.000 0.029 0.000 1.404 46 I HN 0.756 nan 8.210 nan 0.000 0.496 47 E N 4.379 124.587 120.200 0.013 0.000 2.060 47 E HA -0.092 4.203 4.350 -0.092 0.000 0.189 47 E C 0.375 176.980 176.600 0.009 0.000 0.974 47 E CA 0.732 57.138 56.400 0.010 0.000 0.808 47 E CB 0.171 29.877 29.700 0.010 0.000 0.768 47 E HN 0.517 nan 8.360 nan 0.000 0.453 48 K N 1.439 121.844 120.400 0.009 0.000 2.333 48 K HA 0.296 4.561 4.320 -0.092 0.000 0.241 48 K C -0.746 175.850 176.600 -0.007 0.000 1.193 48 K CA -0.159 56.131 56.287 0.004 0.000 1.142 48 K CB 0.618 33.125 32.500 0.012 0.000 1.731 48 K HN -0.201 nan 8.250 nan 0.000 0.344 49 V N 2.072 121.978 119.914 -0.015 0.000 2.459 49 V HA 0.279 4.344 4.120 -0.092 0.000 0.295 49 V C -0.199 175.831 176.094 -0.107 0.000 1.029 49 V CA -0.749 61.528 62.300 -0.038 0.000 0.874 49 V CB 1.501 33.339 31.823 0.025 0.000 0.985 49 V HN 0.620 nan 8.190 nan 0.000 0.438 50 E N 2.552 122.538 120.200 -0.357 0.000 2.263 50 E HA 0.653 4.948 4.350 -0.092 0.000 0.264 50 E C -1.418 174.691 176.600 -0.818 0.000 0.923 50 E CA -0.795 55.254 56.400 -0.584 0.000 0.802 50 E CB 2.636 31.939 29.700 -0.662 0.000 1.228 50 E HN 0.981 nan 8.360 nan 0.000 0.417 51 H N -2.039 116.658 119.070 -0.622 0.000 2.865 51 H HA 0.495 4.996 4.556 -0.092 0.000 0.372 51 H C -0.429 174.741 175.328 -0.264 0.000 1.173 51 H CA -0.987 54.651 56.048 -0.683 0.000 1.147 51 H CB 1.036 30.019 29.762 -1.299 0.000 1.805 51 H HN 0.420 nan 8.280 nan 0.000 0.553 52 S N 0.603 116.324 115.700 0.035 0.000 2.640 52 S HA 0.145 4.559 4.470 -0.092 0.000 0.262 52 S C -0.310 174.345 174.600 0.092 0.000 1.232 52 S CA -0.841 57.416 58.200 0.096 0.000 0.988 52 S CB 0.411 63.708 63.200 0.162 0.000 1.034 52 S HN 0.710 nan 8.310 nan 0.000 0.569 53 D N 0.781 121.212 120.400 0.051 0.000 2.256 53 D HA 0.243 4.828 4.640 -0.092 0.000 0.250 53 D C -0.129 176.170 176.300 -0.002 0.000 1.093 53 D CA -0.429 53.589 54.000 0.031 0.000 0.882 53 D CB 0.882 41.683 40.800 0.001 0.000 1.185 53 D HN 0.412 nan 8.370 nan 0.000 0.437 54 L N 2.235 123.454 121.223 -0.008 0.000 2.584 54 L HA 0.045 4.330 4.340 -0.092 0.000 0.272 54 L C 0.186 176.997 176.870 -0.098 0.000 1.195 54 L CA 0.968 55.771 54.840 -0.060 0.000 0.920 54 L CB 0.020 42.023 42.059 -0.092 0.000 1.173 54 L HN 0.269 nan 8.230 nan 0.000 0.489 55 S N 4.006 119.551 115.700 -0.257 0.000 2.732 55 S HA 0.916 5.331 4.470 -0.092 0.000 0.293 55 S C -1.010 173.360 174.600 -0.383 0.000 1.159 55 S CA -0.416 57.528 58.200 -0.426 0.000 0.847 55 S CB 0.961 63.832 63.200 -0.548 0.000 1.169 55 S HN 0.549 nan 8.310 nan 0.000 0.501 56 F N -0.933 118.893 119.950 -0.206 0.000 2.711 56 F HA 0.833 5.306 4.527 -0.089 0.000 0.313 56 F C -0.377 175.520 175.800 0.161 0.000 1.141 56 F CA -0.963 57.007 58.000 -0.049 0.000 0.941 56 F CB 0.754 39.637 39.000 -0.196 0.000 1.349 56 F HN 0.414 nan 8.300 nan 0.000 0.464 57 S N 0.125 116.062 115.700 0.395 0.000 2.745 57 S HA 0.356 4.770 4.470 -0.092 0.000 0.292 57 S C 0.916 175.512 174.600 -0.006 0.000 1.127 57 S CA -0.822 57.485 58.200 0.179 0.000 1.007 57 S CB 1.515 64.785 63.200 0.117 0.000 1.165 57 S HN 0.772 nan 8.310 nan 0.000 0.544 58 K N 0.985 121.327 120.400 -0.096 0.000 2.074 58 K HA -0.197 4.067 4.320 -0.092 0.000 0.209 58 K C 0.903 177.286 176.600 -0.361 0.000 1.048 58 K CA 1.992 58.141 56.287 -0.229 0.000 0.926 58 K CB -0.419 31.997 32.500 -0.140 0.000 0.713 58 K HN 0.701 nan 8.250 nan 0.000 0.444 59 D N -1.693 118.598 120.400 -0.182 0.000 2.324 59 D HA -0.132 4.452 4.640 -0.092 0.000 0.235 59 D C -0.202 176.108 176.300 0.016 0.000 1.095 59 D CA 0.160 54.106 54.000 -0.089 0.000 0.871 59 D CB -0.688 40.109 40.800 -0.006 0.000 0.906 59 D HN 0.455 nan 8.370 nan 0.000 0.522 60 W N 0.235 121.476 121.300 -0.098 0.000 2.323 60 W HA -0.290 4.316 4.660 -0.091 0.000 0.261 60 W C 0.352 176.609 176.519 -0.436 0.000 1.029 60 W CA 0.557 57.703 57.345 -0.332 0.000 0.499 60 W CB -2.658 26.564 29.460 -0.396 0.000 2.045 60 W HN 0.187 nan 8.180 nan 0.000 1.374 61 S N 0.332 115.997 115.700 -0.059 0.000 2.592 61 S HA 0.607 5.022 4.470 -0.092 0.000 0.271 61 S C -0.172 174.243 174.600 -0.308 0.000 1.326 61 S CA -0.652 57.452 58.200 -0.160 0.000 1.024 61 S CB 0.988 64.177 63.200 -0.019 0.000 0.921 61 S HN 0.047 nan 8.310 nan 0.000 0.527 62 F N 1.304 121.017 119.950 -0.395 0.000 2.378 62 F HA 0.599 5.069 4.527 -0.095 0.000 0.325 62 F C 0.220 175.668 175.800 -0.586 0.000 1.097 62 F CA -0.778 56.859 58.000 -0.605 0.000 1.079 62 F CB 0.787 39.171 39.000 -1.026 0.000 1.240 62 F HN 0.760 nan 8.300 nan 0.000 0.519 63 Y N -0.652 119.635 120.300 -0.021 0.000 2.562 63 Y HA 0.851 5.343 4.550 -0.097 0.000 0.345 63 Y C -2.013 174.053 175.900 0.275 0.000 1.045 63 Y CA -1.830 56.336 58.100 0.111 0.000 1.028 63 Y CB 1.341 39.828 38.460 0.046 0.000 1.297 63 Y HN 0.482 nan 8.280 nan 0.000 0.463 64 L N 3.095 124.607 121.223 0.483 0.000 2.505 64 L HA 0.458 4.743 4.340 -0.092 0.000 0.259 64 L C -1.764 175.399 176.870 0.488 0.000 0.952 64 L CA -0.985 54.094 54.840 0.399 0.000 0.840 64 L CB 2.608 44.873 42.059 0.342 0.000 1.358 64 L HN 0.739 nan 8.230 nan 0.000 0.409 65 L N 2.700 124.167 121.223 0.408 0.000 2.287 65 L HA 0.507 4.792 4.340 -0.092 0.000 0.287 65 L C -1.332 175.679 176.870 0.235 0.000 1.022 65 L CA 0.122 55.222 54.840 0.432 0.000 0.814 65 L CB 0.774 43.069 42.059 0.393 0.000 1.217 65 L HN 0.280 nan 8.230 nan 0.000 0.420 66 Y N 5.654 126.094 120.300 0.233 0.000 2.360 66 Y HA 0.608 5.104 4.550 -0.090 0.000 0.337 66 Y C -0.572 175.379 175.900 0.085 0.000 1.039 66 Y CA -0.187 57.956 58.100 0.071 0.000 1.109 66 Y CB 1.412 39.880 38.460 0.013 0.000 1.201 66 Y HN 0.615 nan 8.280 nan 0.000 0.458 67 Y N -0.683 119.691 120.300 0.124 0.000 2.656 67 Y HA 0.789 5.316 4.550 -0.039 0.000 0.334 67 Y C -1.033 174.932 175.900 0.108 0.000 1.179 67 Y CA -1.340 56.798 58.100 0.063 0.000 1.050 67 Y CB 1.858 40.344 38.460 0.042 0.000 1.308 67 Y HN 0.518 nan 8.280 nan 0.000 0.456 68 T N 0.524 115.280 114.554 0.336 0.000 3.087 68 T HA 0.287 4.581 4.350 -0.092 0.000 0.351 68 T C -1.785 172.935 174.700 0.034 0.000 1.520 68 T CA -0.759 61.445 62.100 0.173 0.000 1.111 68 T CB 1.237 70.094 68.868 -0.018 0.000 1.353 68 T HN 0.816 nan 8.240 nan 0.000 0.481 69 E N 2.843 122.944 120.200 -0.165 0.000 2.392 69 E HA 0.573 4.868 4.350 -0.092 0.000 0.264 69 E C -0.371 176.181 176.600 -0.081 0.000 1.024 69 E CA -0.224 55.890 56.400 -0.476 0.000 0.903 69 E CB 0.605 30.034 29.700 -0.451 0.000 0.963 69 E HN 0.536 nan 8.360 nan 0.000 0.432 70 F N -1.912 117.797 119.950 -0.402 0.000 2.744 70 F HA 0.414 4.879 4.527 -0.104 0.000 0.311 70 F C -1.381 174.273 175.800 -0.243 0.000 1.144 70 F CA -1.063 56.759 58.000 -0.296 0.000 0.938 70 F CB 1.527 40.270 39.000 -0.429 0.000 1.292 70 F HN 0.098 nan 8.300 nan 0.000 0.444 71 T N 3.432 117.737 114.554 -0.416 0.000 2.809 71 T HA 0.453 4.748 4.350 -0.092 0.000 0.296 71 T C -2.741 171.721 174.700 -0.397 0.000 1.015 71 T CA -1.281 60.545 62.100 -0.456 0.000 0.954 71 T CB 1.315 70.068 68.868 -0.192 0.000 0.950 71 T HN 0.342 nan 8.240 nan 0.000 0.450 72 P HA 0.274 nan 4.420 nan 0.000 0.269 72 P C 0.170 177.507 177.300 0.062 0.000 1.215 72 P CA -0.244 62.796 63.100 -0.100 0.000 0.780 72 P CB 0.565 32.280 31.700 0.025 0.000 0.898 73 T N -2.767 111.903 114.554 0.193 0.000 2.676 73 T HA 0.316 4.611 4.350 -0.092 0.000 0.269 73 T C 0.808 175.596 174.700 0.146 0.000 0.952 73 T CA -0.493 61.687 62.100 0.132 0.000 1.040 73 T CB 1.152 70.090 68.868 0.117 0.000 1.352 73 T HN 0.368 nan 8.240 nan 0.000 0.554 74 E N -0.429 119.829 120.200 0.096 0.000 2.318 74 E HA 0.110 4.404 4.350 -0.092 0.000 0.193 74 E C 1.612 178.258 176.600 0.076 0.000 0.998 74 E CA 0.269 56.715 56.400 0.076 0.000 0.859 74 E CB 0.135 29.862 29.700 0.046 0.000 0.812 74 E HN 0.508 nan 8.360 nan 0.000 0.492 75 K N 0.136 120.584 120.400 0.081 0.000 2.287 75 K HA 0.064 4.328 4.320 -0.092 0.000 0.199 75 K C -0.036 176.603 176.600 0.065 0.000 1.061 75 K CA -0.077 56.245 56.287 0.059 0.000 0.976 75 K CB 0.423 32.947 32.500 0.038 0.000 0.898 75 K HN 0.002 nan 8.250 nan 0.000 0.492 76 D N 2.809 123.268 120.400 0.098 0.000 2.425 76 D HA 0.031 4.616 4.640 -0.092 0.000 0.247 76 D C -0.342 175.992 176.300 0.057 0.000 1.147 76 D CA 0.746 54.768 54.000 0.036 0.000 0.879 76 D CB 0.838 41.690 40.800 0.086 0.000 1.179 76 D HN 0.073 nan 8.370 nan 0.000 0.456 77 E N 1.336 121.465 120.200 -0.118 0.000 2.179 77 E HA 0.380 4.674 4.350 -0.092 0.000 0.275 77 E C -0.837 175.626 176.600 -0.228 0.000 0.945 77 E CA -0.651 55.743 56.400 -0.010 0.000 0.792 77 E CB 1.353 31.055 29.700 0.003 0.000 1.125 77 E HN 0.338 nan 8.360 nan 0.000 0.397 78 Y N 0.397 120.863 120.300 0.277 0.000 2.536 78 Y HA 0.717 5.216 4.550 -0.084 0.000 0.347 78 Y C 0.049 176.049 175.900 0.165 0.000 1.000 78 Y CA -0.747 57.445 58.100 0.153 0.000 1.051 78 Y CB 2.273 40.736 38.460 0.005 0.000 1.259 78 Y HN 0.608 nan 8.280 nan 0.000 0.468 79 A N 0.411 123.359 122.820 0.213 0.000 2.588 79 A HA 0.736 5.000 4.320 -0.092 0.000 0.290 79 A C -1.914 175.712 177.584 0.069 0.000 1.136 79 A CA -0.750 51.373 52.037 0.144 0.000 0.681 79 A CB 1.267 20.325 19.000 0.097 0.000 1.282 79 A HN 0.840 nan 8.150 nan 0.000 0.421 80 c N 0.534 119.161 118.600 0.045 0.000 2.431 80 c HA 0.798 5.313 4.570 -0.092 0.000 0.321 80 c C -0.177 173.897 174.090 -0.026 0.000 1.202 80 c CA -0.474 55.851 56.329 -0.008 0.000 1.398 80 c CB 0.412 42.919 42.510 -0.006 0.000 2.047 80 c HN 0.886 nan 8.230 nan 0.000 0.465 81 R N 4.605 125.069 120.500 -0.060 0.000 2.294 81 R HA 0.783 5.068 4.340 -0.092 0.000 0.319 81 R C -1.488 174.744 176.300 -0.112 0.000 0.984 81 R CA -0.286 55.775 56.100 -0.066 0.000 0.861 81 R CB 1.285 31.551 30.300 -0.057 0.000 1.104 81 R HN 0.667 nan 8.270 nan 0.000 0.451 82 V N 4.226 124.082 119.914 -0.097 0.000 2.656 82 V HA 0.389 4.454 4.120 -0.092 0.000 0.307 82 V C -0.692 175.350 176.094 -0.087 0.000 1.051 82 V CA -0.956 61.266 62.300 -0.130 0.000 0.893 82 V CB 1.948 33.688 31.823 -0.138 0.000 0.999 82 V HN 0.755 nan 8.190 nan 0.000 0.426 83 N N 2.140 120.786 118.700 -0.090 0.000 2.240 83 N HA 0.617 5.301 4.740 -0.092 0.000 0.302 83 N C -1.319 174.198 175.510 0.012 0.000 1.106 83 N CA -0.428 52.598 53.050 -0.039 0.000 0.778 83 N CB 1.793 40.250 38.487 -0.050 0.000 1.431 83 N HN 0.912 nan 8.380 nan 0.000 0.479 84 H N 1.427 120.444 119.070 -0.087 0.000 3.081 84 H HA 0.076 4.577 4.556 -0.092 0.000 0.322 84 H C -0.162 175.152 175.328 -0.023 0.000 1.266 84 H CA -0.418 55.587 56.048 -0.073 0.000 1.279 84 H CB 1.082 30.780 29.762 -0.106 0.000 1.954 84 H HN 0.290 nan 8.280 nan 0.000 0.530 85 V N 3.506 123.170 119.914 -0.416 0.000 2.453 85 V HA -0.244 3.821 4.120 -0.092 0.000 0.252 85 V C 2.129 178.218 176.094 -0.008 0.000 1.068 85 V CA 3.339 65.524 62.300 -0.192 0.000 1.070 85 V CB -0.620 31.066 31.823 -0.229 0.000 0.664 85 V HN 0.882 nan 8.190 nan 0.000 0.461 86 T N -2.327 112.330 114.554 0.172 0.000 3.085 86 T HA 0.146 4.440 4.350 -0.092 0.000 0.263 86 T C 0.575 175.352 174.700 0.129 0.000 1.127 86 T CA 0.258 62.476 62.100 0.196 0.000 1.103 86 T CB -0.363 68.679 68.868 0.290 0.000 0.921 86 T HN 0.377 nan 8.240 nan 0.000 0.510 87 L N 2.222 123.514 121.223 0.116 0.000 2.295 87 L HA 0.411 4.696 4.340 -0.092 0.000 0.285 87 L C 1.606 178.497 176.870 0.035 0.000 1.035 87 L CA -0.652 54.227 54.840 0.065 0.000 0.806 87 L CB 1.820 43.914 42.059 0.057 0.000 1.214 87 L HN 0.182 nan 8.230 nan 0.000 0.426 88 S N 1.628 117.343 115.700 0.025 0.000 2.436 88 S HA -0.046 4.369 4.470 -0.092 0.000 0.228 88 S C 0.381 174.985 174.600 0.007 0.000 1.014 88 S CA 0.115 58.324 58.200 0.014 0.000 0.950 88 S CB -0.065 63.143 63.200 0.013 0.000 0.784 88 S HN 0.728 nan 8.310 nan 0.000 0.504 89 Q N -0.120 119.684 119.800 0.007 0.000 2.340 89 Q HA 0.642 4.927 4.340 -0.092 0.000 0.276 89 Q C -3.438 172.561 176.000 -0.001 0.000 1.048 89 Q CA -2.504 53.299 55.803 0.000 0.000 0.832 89 Q CB 0.887 29.625 28.738 0.000 0.000 1.373 89 Q HN -0.102 nan 8.270 nan 0.000 0.409 90 P HA -0.109 nan 4.420 nan 0.000 0.259 90 P C -1.125 176.167 177.300 -0.013 0.000 1.163 90 P CA 0.322 63.412 63.100 -0.018 0.000 0.760 90 P CB 0.396 32.080 31.700 -0.027 0.000 0.762 91 K N 4.016 124.408 120.400 -0.014 0.000 2.172 91 K HA 0.417 4.681 4.320 -0.092 0.000 0.276 91 K C -0.495 176.099 176.600 -0.010 0.000 1.013 91 K CA -0.528 55.755 56.287 -0.007 0.000 0.913 91 K CB 0.451 32.950 32.500 -0.002 0.000 1.055 91 K HN 0.391 nan 8.250 nan 0.000 0.461 92 I N 3.963 124.535 120.570 0.002 0.000 2.474 92 I HA 0.284 4.399 4.170 -0.092 0.000 0.294 92 I C -0.893 175.241 176.117 0.029 0.000 1.005 92 I CA -1.237 60.069 61.300 0.009 0.000 1.113 92 I CB 2.116 40.122 38.000 0.010 0.000 1.289 92 I HN 0.265 nan 8.210 nan 0.000 0.436 93 V N 5.978 125.919 119.914 0.044 0.000 2.447 93 V HA 0.273 4.338 4.120 -0.092 0.000 0.292 93 V C -0.033 176.126 176.094 0.109 0.000 1.021 93 V CA -1.050 61.294 62.300 0.073 0.000 0.850 93 V CB 1.461 33.335 31.823 0.084 0.000 1.005 93 V HN 0.655 nan 8.190 nan 0.000 0.426 94 K N 2.893 123.360 120.400 0.113 0.000 2.382 94 K HA 0.087 4.351 4.320 -0.092 0.000 0.275 94 K C -0.319 176.426 176.600 0.242 0.000 1.009 94 K CA -0.328 56.054 56.287 0.157 0.000 0.970 94 K CB 1.000 33.565 32.500 0.109 0.000 0.934 94 K HN 0.669 nan 8.250 nan 0.000 0.479 95 W N 3.888 125.247 121.300 0.099 0.000 2.303 95 W HA 0.016 4.623 4.660 -0.088 0.000 0.318 95 W C -0.477 176.114 176.519 0.120 0.000 1.362 95 W CA -0.051 57.365 57.345 0.119 0.000 1.234 95 W CB 0.335 29.885 29.460 0.150 0.000 1.248 95 W HN 0.430 nan 8.180 nan 0.000 0.546 96 D N 5.872 126.154 120.400 -0.197 0.000 2.462 96 D HA 0.165 4.750 4.640 -0.092 0.000 0.245 96 D C 1.202 177.175 176.300 -0.545 0.000 1.122 96 D CA -0.451 53.332 54.000 -0.361 0.000 0.864 96 D CB 1.053 41.789 40.800 -0.107 0.000 1.098 96 D HN 0.642 nan 8.370 nan 0.000 0.541 97 R N 2.229 122.211 120.500 -0.863 0.000 2.090 97 R HA 0.010 4.294 4.340 -0.092 0.000 0.228 97 R C -0.038 176.157 176.300 -0.176 0.000 1.110 97 R CA 0.732 56.506 56.100 -0.545 0.000 0.973 97 R CB -0.190 29.739 30.300 -0.618 0.000 0.869 97 R HN 0.243 nan 8.270 nan 0.000 0.440 98 D N 0.650 120.947 120.400 -0.172 0.000 2.476 98 D HA 0.260 4.845 4.640 -0.092 0.000 0.251 98 D C -0.132 176.131 176.300 -0.061 0.000 1.291 98 D CA -0.639 53.314 54.000 -0.077 0.000 0.939 98 D CB 0.796 41.560 40.800 -0.061 0.000 1.221 98 D HN 0.111 nan 8.370 nan 0.000 0.567 99 M N 0.000 119.580 119.600 -0.033 0.000 2.572 99 M HA 0.000 4.425 4.480 -0.092 0.000 0.227 99 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 99 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411