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 2arc_1_B DATA FIRST_RESID 7 DATA SEQUENCE DPLLPGYSFN AHLVAGLTPI EANGYLDFFI DRPLGMKGYI LNLTIRGQGV DATA SEQUENCE VKNQGREFVC RPGDILLFPP GEIHHYGRHP EAREWYHQWV YFRPRAYWHE DATA SEQUENCE WLNWPSIFAN TGFFRPDEAH QPHFSDLFGQ IINAGQGEGR YSELLAINLL DATA SEQUENCE EQLLLRRMEA INES 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.269 176.300 -0.051 0.000 2.045 7 D CA 0.000 54.037 54.000 0.062 0.000 0.868 7 D CB 0.000 40.857 40.800 0.095 0.000 0.688 8 P HA 0.062 nan 4.420 nan 0.000 0.225 8 P C 1.457 178.689 177.300 -0.114 0.000 1.148 8 P CA 0.577 63.256 63.100 -0.701 0.000 0.779 8 P CB 0.292 31.629 31.700 -0.605 0.000 0.780 9 L N -2.285 118.965 121.223 0.044 0.000 2.599 9 L HA 0.084 4.424 4.340 0.001 0.000 0.230 9 L C 0.815 177.780 176.870 0.158 0.000 1.141 9 L CA 0.357 55.256 54.840 0.098 0.000 0.877 9 L CB -0.374 41.752 42.059 0.112 0.000 1.009 9 L HN 0.002 nan 8.230 nan 0.000 0.447 10 L N -1.266 120.051 121.223 0.157 0.000 2.354 10 L HA 0.504 4.844 4.340 0.001 0.000 0.264 10 L C -2.295 174.642 176.870 0.112 0.000 1.008 10 L CA -2.027 52.926 54.840 0.189 0.000 0.819 10 L CB 1.742 43.889 42.059 0.147 0.000 1.339 10 L HN -0.292 nan 8.230 nan 0.000 0.420 11 P HA 0.129 nan 4.420 nan 0.000 0.269 11 P C 0.631 177.944 177.300 0.022 0.000 1.211 11 P CA 0.869 63.975 63.100 0.009 0.000 0.781 11 P CB 0.604 32.244 31.700 -0.099 0.000 0.877 12 G N -0.316 108.498 108.800 0.023 0.000 2.254 12 G HA2 -0.265 3.696 3.960 0.001 0.000 0.225 12 G HA3 -0.265 3.696 3.960 0.001 0.000 0.225 12 G C -0.059 174.840 174.900 -0.001 0.000 1.003 12 G CA -0.252 44.850 45.100 0.003 0.000 0.622 12 G HN 0.562 nan 8.290 nan 0.000 0.507 13 Y N 2.285 122.514 120.300 -0.119 0.000 2.411 13 Y HA 0.559 5.109 4.550 0.001 0.000 0.333 13 Y C 0.660 176.375 175.900 -0.308 0.000 1.186 13 Y CA 0.482 58.433 58.100 -0.249 0.000 1.381 13 Y CB 1.292 39.524 38.460 -0.381 0.000 1.273 13 Y HN 0.186 nan 8.280 nan 0.000 0.546 14 S N 6.300 121.455 115.700 -0.908 0.000 2.422 14 S HA 0.476 4.946 4.470 0.001 0.000 0.308 14 S C -1.311 172.897 174.600 -0.652 0.000 1.097 14 S CA -0.542 57.315 58.200 -0.572 0.000 1.099 14 S CB -0.504 62.454 63.200 -0.404 0.000 0.976 14 S HN 0.499 nan 8.310 nan 0.000 0.471 15 F N 5.146 124.949 119.950 -0.246 0.000 2.427 15 F HA 0.506 5.033 4.527 0.001 0.000 0.346 15 F C 0.964 176.613 175.800 -0.252 0.000 1.120 15 F CA -0.496 57.281 58.000 -0.372 0.000 1.033 15 F CB 1.615 40.041 39.000 -0.958 0.000 1.126 15 F HN 0.618 nan 8.300 nan 0.000 0.462 16 N N 1.723 120.537 118.700 0.190 0.000 3.174 16 N HA 0.228 4.968 4.740 0.001 0.000 0.286 16 N C 1.069 176.786 175.510 0.344 0.000 1.151 16 N CA 0.919 54.124 53.050 0.258 0.000 1.386 16 N CB -0.187 38.361 38.487 0.102 0.000 0.951 16 N HN 0.412 nan 8.380 nan 0.000 1.170 17 A N -0.099 122.825 122.820 0.173 0.000 2.063 17 A HA 0.257 4.578 4.320 0.001 0.000 0.211 17 A C 0.231 177.802 177.584 -0.022 0.000 1.177 17 A CA 0.338 52.386 52.037 0.018 0.000 0.759 17 A CB -0.510 18.392 19.000 -0.162 0.000 0.857 17 A HN 0.476 nan 8.150 nan 0.000 0.468 18 H N -0.596 118.631 119.070 0.261 0.000 2.511 18 H HA 0.354 4.911 4.556 0.001 0.000 0.346 18 H C -0.354 175.211 175.328 0.394 0.000 1.128 18 H CA -0.521 55.682 56.048 0.258 0.000 1.342 18 H CB 1.394 31.277 29.762 0.203 0.000 1.470 18 H HN 0.321 nan 8.280 nan 0.000 0.546 19 L N 2.640 124.138 121.223 0.458 0.000 2.416 19 L HA 0.214 4.554 4.340 0.001 0.000 0.272 19 L C -0.863 176.303 176.870 0.494 0.000 1.161 19 L CA -0.262 54.850 54.840 0.453 0.000 0.845 19 L CB 0.290 42.536 42.059 0.313 0.000 1.119 19 L HN 0.227 nan 8.230 nan 0.000 0.464 20 V N 4.367 124.654 119.914 0.622 0.000 2.760 20 V HA 0.871 4.991 4.120 0.001 0.000 0.309 20 V C -0.322 176.050 176.094 0.463 0.000 1.077 20 V CA -0.280 62.362 62.300 0.570 0.000 0.910 20 V CB 1.395 33.717 31.823 0.831 0.000 1.008 20 V HN 0.973 nan 8.190 nan 0.000 0.424 21 A N 2.372 125.219 122.820 0.045 0.000 2.539 21 A HA 1.084 5.404 4.320 0.001 0.000 0.296 21 A C -0.161 176.884 177.584 -0.900 0.000 1.073 21 A CA -0.063 51.711 52.037 -0.438 0.000 0.700 21 A CB 2.245 21.137 19.000 -0.180 0.000 1.296 21 A HN 1.771 nan 8.150 nan 0.000 0.405 22 G N -1.044 106.839 108.800 -1.528 0.000 2.430 22 G HA2 0.615 4.575 3.960 0.001 0.000 0.300 22 G HA3 0.615 4.575 3.960 0.001 0.000 0.300 22 G C -2.252 172.097 174.900 -0.920 0.000 1.330 22 G CA -0.192 44.289 45.100 -1.031 0.000 0.813 22 G HN 1.782 nan 8.290 nan 0.000 0.487 23 L N 0.258 121.260 121.223 -0.369 0.000 2.356 23 L HA 0.815 5.156 4.340 0.001 0.000 0.277 23 L C -0.311 176.466 176.870 -0.155 0.000 0.996 23 L CA -0.307 54.386 54.840 -0.246 0.000 0.822 23 L CB 2.175 44.119 42.059 -0.192 0.000 1.256 23 L HN 0.451 nan 8.230 nan 0.000 0.413 24 T N 6.865 121.241 114.554 -0.297 0.000 2.853 24 T HA 0.424 4.774 4.350 0.001 0.000 0.317 24 T C -2.581 171.717 174.700 -0.671 0.000 1.059 24 T CA -0.875 60.944 62.100 -0.467 0.000 0.954 24 T CB 0.771 69.209 68.868 -0.717 0.000 0.994 24 T HN 0.479 nan 8.240 nan 0.000 0.479 25 P HA 0.330 nan 4.420 nan 0.000 0.219 25 P C -0.170 176.771 177.300 -0.598 0.000 1.847 25 P CA -0.430 62.038 63.100 -1.053 0.000 1.059 25 P CB -0.307 30.701 31.700 -1.153 0.000 1.900 26 I N 1.753 122.122 120.570 -0.336 0.000 2.598 26 I HA 0.070 4.241 4.170 0.001 0.000 0.284 26 I C 0.894 177.068 176.117 0.095 0.000 1.140 26 I CA 0.594 61.816 61.300 -0.130 0.000 1.420 26 I CB 0.307 38.281 38.000 -0.043 0.000 1.387 26 I HN 0.136 nan 8.210 nan 0.000 0.553 27 E N 5.036 125.278 120.200 0.070 0.000 2.234 27 E HA 0.511 4.861 4.350 0.001 0.000 0.266 27 E C -0.632 176.034 176.600 0.111 0.000 0.877 27 E CA -1.014 55.475 56.400 0.149 0.000 0.758 27 E CB 2.107 31.908 29.700 0.167 0.000 1.170 27 E HN 0.722 nan 8.360 nan 0.000 0.415 28 A N 3.519 126.410 122.820 0.119 0.000 2.584 28 A HA -0.053 4.267 4.320 0.001 0.000 0.239 28 A C 0.647 178.293 177.584 0.102 0.000 1.043 28 A CA 0.283 52.383 52.037 0.106 0.000 0.756 28 A CB -0.186 18.873 19.000 0.099 0.000 0.963 28 A HN 0.900 nan 8.150 nan 0.000 0.511 29 N N -0.180 118.583 118.700 0.105 0.000 2.936 29 N HA -0.168 4.572 4.740 0.001 0.000 0.236 29 N C 0.598 176.182 175.510 0.124 0.000 0.930 29 N CA 1.685 54.799 53.050 0.107 0.000 0.966 29 N CB -1.745 36.796 38.487 0.091 0.000 1.090 29 N HN 1.170 nan 8.380 nan 0.000 0.592 30 G N -0.101 108.776 108.800 0.128 0.000 2.557 30 G HA2 0.358 4.319 3.960 0.001 0.000 0.292 30 G HA3 0.358 4.319 3.960 0.001 0.000 0.292 30 G C 0.892 175.915 174.900 0.204 0.000 1.237 30 G CA 0.076 45.279 45.100 0.172 0.000 0.978 30 G HN 0.290 nan 8.290 nan 0.000 0.498 31 Y N -1.522 118.843 120.300 0.108 0.000 2.569 31 Y HA 0.164 4.715 4.550 0.001 0.000 0.293 31 Y C 1.552 177.607 175.900 0.259 0.000 1.144 31 Y CA 0.805 58.997 58.100 0.154 0.000 1.321 31 Y CB -0.200 38.327 38.460 0.111 0.000 0.982 31 Y HN 0.119 nan 8.280 nan 0.000 0.558 32 L N 0.311 121.288 121.223 -0.409 0.000 2.728 32 L HA 0.175 4.515 4.340 0.001 0.000 0.238 32 L C 0.222 176.821 176.870 -0.451 0.000 1.143 32 L CA 0.038 54.573 54.840 -0.509 0.000 0.937 32 L CB 0.069 41.688 42.059 -0.734 0.000 1.225 32 L HN -0.021 nan 8.230 nan 0.000 0.507 33 D N 1.725 122.079 120.400 -0.078 0.000 2.688 33 D HA 0.152 4.793 4.640 0.001 0.000 0.228 33 D C -0.549 175.848 176.300 0.162 0.000 1.116 33 D CA 0.055 54.058 54.000 0.004 0.000 1.023 33 D CB -0.345 40.510 40.800 0.092 0.000 1.100 33 D HN 0.130 nan 8.370 nan 0.000 0.487 34 F N -1.112 118.899 119.950 0.102 0.000 2.662 34 F HA 0.563 5.090 4.527 0.001 0.000 0.312 34 F C -1.239 174.682 175.800 0.203 0.000 1.113 34 F CA -1.703 56.407 58.000 0.184 0.000 0.951 34 F CB 0.540 39.611 39.000 0.119 0.000 1.344 34 F HN -0.287 nan 8.300 nan 0.000 0.462 35 F N 2.566 122.689 119.950 0.288 0.000 2.438 35 F HA 0.462 4.989 4.527 0.000 0.000 0.356 35 F C 0.259 176.204 175.800 0.241 0.000 1.099 35 F CA -0.607 57.512 58.000 0.197 0.000 1.185 35 F CB 0.797 39.925 39.000 0.214 0.000 1.115 35 F HN 0.241 nan 8.300 nan 0.000 0.526 36 I N 3.494 124.094 120.570 0.050 0.000 2.742 36 I HA -0.045 4.125 4.170 0.001 0.000 0.287 36 I C 0.064 176.176 176.117 -0.008 0.000 1.186 36 I CA 0.667 61.931 61.300 -0.059 0.000 1.417 36 I CB -0.191 37.524 38.000 -0.474 0.000 1.377 36 I HN 0.363 nan 8.210 nan 0.000 0.556 37 D N 6.942 127.365 120.400 0.039 0.000 2.375 37 D HA 0.319 4.959 4.640 0.001 0.000 0.259 37 D C -0.601 175.664 176.300 -0.059 0.000 1.235 37 D CA -0.666 53.334 54.000 0.001 0.000 0.924 37 D CB 0.470 41.279 40.800 0.014 0.000 1.143 37 D HN 0.355 nan 8.370 nan 0.000 0.529 38 R N 4.363 124.826 120.500 -0.062 0.000 2.477 38 R HA 0.264 4.604 4.340 0.001 0.000 0.285 38 R C -1.738 174.555 176.300 -0.012 0.000 1.415 38 R CA -1.382 54.681 56.100 -0.062 0.000 1.446 38 R CB 1.595 31.808 30.300 -0.145 0.000 1.110 38 R HN 0.251 nan 8.270 nan 0.000 0.590 39 P HA -0.162 nan 4.420 nan 0.000 0.219 39 P C 0.787 178.090 177.300 0.005 0.000 1.146 39 P CA 1.188 64.272 63.100 -0.027 0.000 0.808 39 P CB 0.394 32.055 31.700 -0.064 0.000 0.779 40 L N -1.939 119.284 121.223 0.000 0.000 2.592 40 L HA 0.286 4.626 4.340 0.001 0.000 0.227 40 L C 1.353 178.240 176.870 0.028 0.000 1.127 40 L CA 0.340 55.185 54.840 0.008 0.000 0.884 40 L CB -0.919 41.136 42.059 -0.006 0.000 1.065 40 L HN 0.096 nan 8.230 nan 0.000 0.457 41 G N 0.520 109.352 108.800 0.053 0.000 2.760 41 G HA2 -0.220 3.740 3.960 0.001 0.000 0.246 41 G HA3 -0.220 3.740 3.960 0.001 0.000 0.246 41 G C -0.636 174.269 174.900 0.008 0.000 1.359 41 G CA -0.496 44.664 45.100 0.100 0.000 0.861 41 G HN 0.004 nan 8.290 nan 0.000 0.541 42 M N -0.648 118.961 119.600 0.016 0.000 2.777 42 M HA 0.481 4.962 4.480 0.001 0.000 0.307 42 M C 1.274 177.604 176.300 0.050 0.000 1.228 42 M CA -0.918 54.378 55.300 -0.008 0.000 0.871 42 M CB 2.187 34.750 32.600 -0.062 0.000 1.721 42 M HN 0.565 nan 8.290 nan 0.000 0.487 43 K N 0.084 120.554 120.400 0.116 0.000 2.296 43 K HA 0.136 4.456 4.320 0.001 0.000 0.200 43 K C 0.797 177.447 176.600 0.083 0.000 1.048 43 K CA 0.589 56.942 56.287 0.111 0.000 0.966 43 K CB 0.118 32.707 32.500 0.149 0.000 0.754 43 K HN 0.795 nan 8.250 nan 0.000 0.466 44 G N -0.781 108.099 108.800 0.134 0.000 3.211 44 G HA2 0.425 4.385 3.960 0.001 0.000 0.262 44 G HA3 0.425 4.385 3.960 0.001 0.000 0.262 44 G C -1.439 173.246 174.900 -0.358 0.000 1.352 44 G CA -0.681 44.278 45.100 -0.235 0.000 1.004 44 G HN -0.080 nan 8.290 nan 0.000 0.559 45 Y N -0.876 118.994 120.300 -0.716 0.000 2.403 45 Y HA 0.661 5.211 4.550 0.000 0.000 0.323 45 Y C 0.570 176.184 175.900 -0.477 0.000 1.226 45 Y CA -0.378 57.322 58.100 -0.668 0.000 1.235 45 Y CB 1.701 39.381 38.460 -1.299 0.000 1.248 45 Y HN 0.092 nan 8.280 nan 0.000 0.489 46 I N 3.425 124.108 120.570 0.188 0.000 2.512 46 I HA 0.250 4.420 4.170 0.001 0.000 0.287 46 I C -1.167 175.293 176.117 0.571 0.000 1.069 46 I CA -0.545 61.028 61.300 0.455 0.000 1.056 46 I CB 1.528 39.822 38.000 0.490 0.000 1.229 46 I HN 0.341 nan 8.210 nan 0.000 0.429 47 L N 6.219 127.850 121.223 0.681 0.000 2.350 47 L HA 0.428 4.768 4.340 0.001 0.000 0.275 47 L C -0.013 177.276 176.870 0.699 0.000 1.099 47 L CA -0.240 54.963 54.840 0.605 0.000 0.808 47 L CB 1.062 43.452 42.059 0.550 0.000 1.149 47 L HN 0.557 nan 8.230 nan 0.000 0.442 48 N N 3.693 122.719 118.700 0.543 0.000 2.410 48 N HA 0.325 5.065 4.740 0.001 0.000 0.287 48 N C -1.846 173.764 175.510 0.167 0.000 1.044 48 N CA -0.533 52.757 53.050 0.400 0.000 0.881 48 N CB 2.076 40.766 38.487 0.339 0.000 1.405 48 N HN 0.374 nan 8.380 nan 0.000 0.490 49 L N 3.048 124.175 121.223 -0.159 0.000 2.305 49 L HA 0.555 4.895 4.340 0.001 0.000 0.284 49 L C -0.400 176.419 176.870 -0.086 0.000 1.013 49 L CA -0.128 54.537 54.840 -0.293 0.000 0.819 49 L CB 1.393 42.929 42.059 -0.872 0.000 1.227 49 L HN 0.422 nan 8.230 nan 0.000 0.417 50 T N 6.623 121.228 114.554 0.085 0.000 2.832 50 T HA 0.312 4.663 4.350 0.001 0.000 0.296 50 T C 1.345 176.105 174.700 0.100 0.000 0.968 50 T CA 0.284 62.525 62.100 0.235 0.000 1.107 50 T CB 0.399 69.506 68.868 0.399 0.000 0.916 50 T HN 0.682 nan 8.240 nan 0.000 0.517 51 I N 0.170 120.801 120.570 0.102 0.000 4.323 51 I HA 0.541 4.711 4.170 0.001 0.000 0.328 51 I C 0.636 176.783 176.117 0.050 0.000 1.310 51 I CA -0.277 61.056 61.300 0.054 0.000 1.186 51 I CB 0.536 38.556 38.000 0.034 0.000 1.130 51 I HN 0.286 nan 8.210 nan 0.000 0.411 52 R N 0.766 121.321 120.500 0.091 0.000 2.604 52 R HA 0.522 4.862 4.340 0.001 0.000 0.261 52 R C -0.164 176.196 176.300 0.099 0.000 1.080 52 R CA 0.141 56.232 56.100 -0.016 0.000 0.917 52 R CB 1.891 32.017 30.300 -0.290 0.000 1.252 52 R HN 0.418 nan 8.270 nan 0.000 0.456 53 G N 1.707 110.537 108.800 0.050 0.000 2.553 53 G HA2 -0.262 3.698 3.960 0.001 0.000 0.242 53 G HA3 -0.262 3.698 3.960 0.001 0.000 0.242 53 G C -1.102 173.875 174.900 0.128 0.000 1.277 53 G CA -0.301 44.866 45.100 0.112 0.000 0.910 53 G HN 0.527 nan 8.290 nan 0.000 0.576 54 Q N -0.873 118.983 119.800 0.094 0.000 2.377 54 Q HA 0.583 4.923 4.340 0.001 0.000 0.279 54 Q C -0.059 175.679 176.000 -0.436 0.000 1.049 54 Q CA -0.339 55.373 55.803 -0.152 0.000 0.825 54 Q CB 2.275 30.869 28.738 -0.241 0.000 1.401 54 Q HN 1.254 nan 8.270 nan 0.000 0.404 55 G N 0.037 108.231 108.800 -1.009 0.000 2.537 55 G HA2 0.628 4.588 3.960 0.001 0.000 0.308 55 G HA3 0.628 4.588 3.960 0.001 0.000 0.308 55 G C -1.601 172.873 174.900 -0.710 0.000 1.237 55 G CA -0.468 43.716 45.100 -1.526 0.000 0.968 55 G HN 0.330 nan 8.290 nan 0.000 0.481 56 V N 1.095 120.736 119.914 -0.455 0.000 2.444 56 V HA 0.598 4.718 4.120 0.001 0.000 0.294 56 V C -0.755 175.356 176.094 0.027 0.000 1.022 56 V CA -0.575 61.676 62.300 -0.081 0.000 0.850 56 V CB 1.438 33.337 31.823 0.128 0.000 0.992 56 V HN 0.531 nan 8.190 nan 0.000 0.426 57 V N 7.670 127.693 119.914 0.181 0.000 2.394 57 V HA 0.522 4.643 4.120 0.001 0.000 0.282 57 V C 0.107 176.489 176.094 0.480 0.000 1.031 57 V CA -0.637 61.914 62.300 0.419 0.000 0.881 57 V CB 1.394 33.542 31.823 0.542 0.000 0.982 57 V HN 0.871 nan 8.190 nan 0.000 0.451 58 K N 3.861 124.462 120.400 0.335 0.000 2.207 58 K HA 0.543 4.864 4.320 0.001 0.000 0.255 58 K C -0.583 176.032 176.600 0.025 0.000 0.941 58 K CA -0.772 55.598 56.287 0.138 0.000 0.825 58 K CB 1.686 34.174 32.500 -0.021 0.000 1.119 58 K HN 0.599 nan 8.250 nan 0.000 0.430 59 N N 2.785 121.300 118.700 -0.308 0.000 2.655 59 N HA 0.006 4.747 4.740 0.001 0.000 0.277 59 N C -1.382 173.927 175.510 -0.334 0.000 1.177 59 N CA -0.161 52.637 53.050 -0.420 0.000 0.882 59 N CB 1.004 38.907 38.487 -0.972 0.000 1.481 59 N HN 0.686 nan 8.380 nan 0.000 0.547 60 Q N 1.956 121.680 119.800 -0.128 0.000 2.447 60 Q HA -0.232 4.108 4.340 0.001 0.000 0.348 60 Q C 0.907 176.861 176.000 -0.077 0.000 1.421 60 Q CA 1.240 56.994 55.803 -0.082 0.000 0.978 60 Q CB -1.549 27.141 28.738 -0.080 0.000 1.191 60 Q HN 1.065 nan 8.270 nan 0.000 0.371 61 G N -0.391 108.381 108.800 -0.047 0.000 2.267 61 G HA2 -0.370 3.591 3.960 0.001 0.000 0.257 61 G HA3 -0.370 3.591 3.960 0.001 0.000 0.257 61 G C 0.203 175.092 174.900 -0.018 0.000 0.998 61 G CA 0.471 45.556 45.100 -0.025 0.000 0.620 61 G HN 0.414 nan 8.290 nan 0.000 0.529 62 R N 0.795 121.255 120.500 -0.066 0.000 2.500 62 R HA 0.697 5.038 4.340 0.001 0.000 0.277 62 R C -0.194 176.161 176.300 0.092 0.000 1.026 62 R CA -0.357 55.751 56.100 0.014 0.000 1.058 62 R CB 1.079 31.384 30.300 0.008 0.000 1.078 62 R HN 0.406 nan 8.270 nan 0.000 0.509 63 E N 1.303 121.660 120.200 0.262 0.000 2.317 63 E HA 0.344 4.695 4.350 0.001 0.000 0.270 63 E C -1.664 175.198 176.600 0.438 0.000 0.885 63 E CA -0.751 55.846 56.400 0.328 0.000 0.760 63 E CB 2.477 32.277 29.700 0.167 0.000 1.227 63 E HN 0.278 nan 8.360 nan 0.000 0.434 64 F N 1.866 121.969 119.950 0.255 0.000 2.561 64 F HA 0.352 4.879 4.527 0.000 0.000 0.313 64 F C -1.425 174.382 175.800 0.012 0.000 1.126 64 F CA -0.765 57.275 58.000 0.067 0.000 0.918 64 F CB 1.245 40.179 39.000 -0.111 0.000 1.199 64 F HN 0.183 nan 8.300 nan 0.000 0.444 65 V N 5.900 125.258 119.914 -0.926 0.000 2.385 65 V HA 0.219 4.340 4.120 0.001 0.000 0.269 65 V C 0.078 175.621 176.094 -0.918 0.000 1.043 65 V CA -0.656 61.212 62.300 -0.721 0.000 0.906 65 V CB 0.333 31.824 31.823 -0.554 0.000 0.995 65 V HN 0.970 nan 8.190 nan 0.000 0.467 66 C N 5.293 124.311 119.300 -0.471 0.000 2.370 66 C HA 0.892 5.352 4.460 0.001 0.000 0.354 66 C C 0.035 174.933 174.990 -0.152 0.000 1.218 66 C CA -1.106 57.827 59.018 -0.142 0.000 2.154 66 C CB 0.406 28.203 27.740 0.096 0.000 2.391 66 C HN 0.928 nan 8.230 nan 0.000 0.540 67 R N 1.358 121.848 120.500 -0.016 0.000 2.867 67 R HA 0.573 4.913 4.340 0.001 0.000 0.268 67 R C -3.002 173.328 176.300 0.050 0.000 1.014 67 R CA -1.871 54.221 56.100 -0.013 0.000 0.946 67 R CB 1.180 31.446 30.300 -0.057 0.000 1.208 67 R HN 0.379 nan 8.270 nan 0.000 0.477 68 P HA -0.079 nan 4.420 nan 0.000 0.260 68 P C 0.471 177.770 177.300 -0.001 0.000 1.172 68 P CA 1.519 64.641 63.100 0.037 0.000 0.760 68 P CB 0.371 32.080 31.700 0.015 0.000 0.773 69 G N 2.274 111.060 108.800 -0.022 0.000 2.232 69 G HA2 -0.177 3.784 3.960 0.001 0.000 0.226 69 G HA3 -0.177 3.784 3.960 0.001 0.000 0.226 69 G C -0.141 174.661 174.900 -0.163 0.000 0.996 69 G CA -0.383 44.668 45.100 -0.081 0.000 0.626 69 G HN 0.495 nan 8.290 nan 0.000 0.509 70 D N 0.856 121.189 120.400 -0.113 0.000 2.350 70 D HA 0.568 5.209 4.640 0.001 0.000 0.249 70 D C 0.619 176.785 176.300 -0.224 0.000 1.119 70 D CA 0.303 54.154 54.000 -0.249 0.000 0.886 70 D CB 1.169 41.976 40.800 0.011 0.000 1.195 70 D HN 0.391 nan 8.370 nan 0.000 0.437 71 I N 2.440 122.788 120.570 -0.370 0.000 2.406 71 I HA 0.300 4.471 4.170 0.001 0.000 0.290 71 I C -0.237 175.920 176.117 0.067 0.000 0.999 71 I CA -0.723 60.565 61.300 -0.020 0.000 1.124 71 I CB 1.331 39.457 38.000 0.210 0.000 1.289 71 I HN 0.030 nan 8.210 nan 0.000 0.441 72 L N 6.158 127.481 121.223 0.166 0.000 2.330 72 L HA 0.609 4.949 4.340 0.001 0.000 0.271 72 L C -0.936 175.925 176.870 -0.015 0.000 1.013 72 L CA -0.934 53.938 54.840 0.054 0.000 0.816 72 L CB 2.136 44.191 42.059 -0.008 0.000 1.287 72 L HN 0.391 nan 8.230 nan 0.000 0.435 73 L N 2.162 123.190 121.223 -0.325 0.000 2.376 73 L HA 0.549 4.889 4.340 0.001 0.000 0.275 73 L C -1.502 175.095 176.870 -0.456 0.000 0.987 73 L CA 0.115 54.712 54.840 -0.406 0.000 0.828 73 L CB 1.239 42.739 42.059 -0.932 0.000 1.249 73 L HN 0.222 nan 8.230 nan 0.000 0.409 74 F N 6.628 126.552 119.950 -0.043 0.000 2.347 74 F HA 0.604 5.132 4.527 0.001 0.000 0.366 74 F C -2.089 173.646 175.800 -0.109 0.000 1.107 74 F CA -1.938 56.010 58.000 -0.087 0.000 1.058 74 F CB 1.109 39.970 39.000 -0.230 0.000 1.236 74 F HN 0.394 nan 8.300 nan 0.000 0.456 75 P HA 0.253 nan 4.420 nan 0.000 0.276 75 P C -2.633 174.433 177.300 -0.390 0.000 1.261 75 P CA -1.650 61.145 63.100 -0.508 0.000 0.800 75 P CB 0.286 31.822 31.700 -0.274 0.000 1.066 76 P HA 0.031 nan 4.420 nan 0.000 0.265 76 P C 1.008 178.246 177.300 -0.104 0.000 1.193 76 P CA 1.550 64.488 63.100 -0.269 0.000 0.765 76 P CB -0.089 31.440 31.700 -0.284 0.000 0.823 77 G N 1.548 110.342 108.800 -0.011 0.000 2.304 77 G HA2 -0.293 3.667 3.960 0.001 0.000 0.252 77 G HA3 -0.293 3.667 3.960 0.001 0.000 0.252 77 G C 0.389 175.332 174.900 0.070 0.000 1.014 77 G CA 0.268 45.382 45.100 0.023 0.000 0.619 77 G HN 0.615 nan 8.290 nan 0.000 0.525 78 E N 0.936 121.193 120.200 0.096 0.000 2.413 78 E HA 0.448 4.798 4.350 0.001 0.000 0.263 78 E C 1.047 177.788 176.600 0.235 0.000 1.015 78 E CA -0.395 56.093 56.400 0.147 0.000 0.916 78 E CB 0.149 29.941 29.700 0.154 0.000 0.947 78 E HN 0.403 nan 8.360 nan 0.000 0.440 79 I N 4.329 125.017 120.570 0.198 0.000 2.710 79 I HA -0.031 4.139 4.170 0.001 0.000 0.286 79 I C 0.397 176.679 176.117 0.275 0.000 1.181 79 I CA 0.557 61.982 61.300 0.209 0.000 1.430 79 I CB 0.306 38.394 38.000 0.146 0.000 1.367 79 I HN 0.422 nan 8.210 nan 0.000 0.577 80 H N 5.950 125.073 119.070 0.089 0.000 2.638 80 H HA 0.320 4.877 4.556 0.001 0.000 0.317 80 H C -0.959 174.325 175.328 -0.074 0.000 1.006 80 H CA -0.425 55.601 56.048 -0.036 0.000 1.222 80 H CB 0.990 30.592 29.762 -0.267 0.000 1.419 80 H HN 0.612 nan 8.280 nan 0.000 0.489 81 H N 4.892 123.962 119.070 0.001 0.000 3.021 81 H HA 0.162 4.719 4.556 0.001 0.000 0.293 81 H C -1.624 173.853 175.328 0.249 0.000 1.244 81 H CA -0.701 55.379 56.048 0.052 0.000 1.596 81 H CB 0.577 30.419 29.762 0.133 0.000 1.720 81 H HN 0.633 nan 8.280 nan 0.000 0.537 82 Y N 1.533 121.997 120.300 0.273 0.000 2.609 82 Y HA 0.760 5.310 4.550 0.001 0.000 0.336 82 Y C -0.449 175.168 175.900 -0.472 0.000 1.129 82 Y CA -0.660 57.443 58.100 0.006 0.000 1.040 82 Y CB 1.232 39.750 38.460 0.096 0.000 1.310 82 Y HN 0.545 nan 8.280 nan 0.000 0.460 83 G N 0.604 108.923 108.800 -0.802 0.000 2.489 83 G HA2 0.396 4.356 3.960 0.001 0.000 0.305 83 G HA3 0.396 4.356 3.960 0.001 0.000 0.305 83 G C -1.940 172.655 174.900 -0.509 0.000 1.311 83 G CA -1.531 42.961 45.100 -1.013 0.000 0.813 83 G HN 0.827 nan 8.290 nan 0.000 0.480 84 R N 0.476 120.895 120.500 -0.134 0.000 2.538 84 R HA 0.056 4.396 4.340 0.001 0.000 0.282 84 R C 0.028 176.346 176.300 0.031 0.000 1.009 84 R CA -0.359 55.796 56.100 0.091 0.000 1.063 84 R CB 0.009 30.413 30.300 0.174 0.000 0.945 84 R HN 0.654 nan 8.270 nan 0.000 0.414 85 H N 7.105 126.119 119.070 -0.093 0.000 3.004 85 H HA 0.024 4.580 4.556 0.001 0.000 0.316 85 H C -1.506 173.843 175.328 0.036 0.000 1.014 85 H CA -1.245 54.772 56.048 -0.051 0.000 1.454 85 H CB 1.440 31.126 29.762 -0.127 0.000 1.472 85 H HN 0.559 nan 8.280 nan 0.000 0.571 86 P HA -0.172 nan 4.420 nan 0.000 0.218 86 P C 0.777 178.031 177.300 -0.077 0.000 1.146 86 P CA 1.852 64.867 63.100 -0.142 0.000 0.820 86 P CB 0.103 31.691 31.700 -0.187 0.000 0.778 87 E N -0.708 119.452 120.200 -0.067 0.000 2.465 87 E HA 0.504 4.855 4.350 0.001 0.000 0.195 87 E C 0.895 177.605 176.600 0.182 0.000 1.028 87 E CA 0.075 56.542 56.400 0.111 0.000 0.899 87 E CB -0.058 29.747 29.700 0.175 0.000 1.032 87 E HN 0.468 nan 8.360 nan 0.000 0.468 88 A N -0.144 122.791 122.820 0.192 0.000 2.355 88 A HA 0.651 4.971 4.320 0.001 0.000 0.324 88 A C 0.969 178.624 177.584 0.118 0.000 1.117 88 A CA -0.166 51.958 52.037 0.146 0.000 0.785 88 A CB 1.317 20.410 19.000 0.156 0.000 1.254 88 A HN 0.223 nan 8.150 nan 0.000 0.453 89 R N 0.448 121.004 120.500 0.093 0.000 2.148 89 R HA -0.025 4.315 4.340 0.001 0.000 0.223 89 R C 0.250 176.624 176.300 0.122 0.000 1.088 89 R CA 1.840 57.994 56.100 0.089 0.000 0.985 89 R CB 0.101 30.436 30.300 0.058 0.000 0.880 89 R HN 0.878 nan 8.270 nan 0.000 0.451 90 E N -2.184 118.106 120.200 0.151 0.000 2.429 90 E HA 0.125 4.476 4.350 0.001 0.000 0.280 90 E C -1.789 175.021 176.600 0.350 0.000 1.068 90 E CA -1.000 55.541 56.400 0.234 0.000 0.837 90 E CB 0.505 30.323 29.700 0.196 0.000 1.357 90 E HN 0.078 nan 8.360 nan 0.000 0.455 91 W N 2.038 123.467 121.300 0.214 0.000 2.527 91 W HA 0.407 5.067 4.660 0.001 0.000 0.293 91 W C -2.320 174.414 176.519 0.359 0.000 1.036 91 W CA -1.030 56.445 57.345 0.216 0.000 1.233 91 W CB 0.501 30.040 29.460 0.132 0.000 1.116 91 W HN 0.445 nan 8.180 nan 0.000 0.335 92 Y N 6.150 126.418 120.300 -0.055 0.000 2.327 92 Y HA 0.372 4.923 4.550 0.001 0.000 0.336 92 Y C 0.875 176.585 175.900 -0.317 0.000 1.035 92 Y CA -0.461 57.504 58.100 -0.226 0.000 1.165 92 Y CB 0.659 39.064 38.460 -0.091 0.000 1.181 92 Y HN 0.384 nan 8.280 nan 0.000 0.494 93 H N 1.641 120.478 119.070 -0.388 0.000 2.865 93 H HA 0.481 5.038 4.556 0.001 0.000 0.362 93 H C -1.419 173.834 175.328 -0.125 0.000 1.114 93 H CA -1.076 54.775 56.048 -0.328 0.000 1.208 93 H CB 1.313 30.694 29.762 -0.635 0.000 1.727 93 H HN 0.608 nan 8.280 nan 0.000 0.534 94 Q N 2.267 122.020 119.800 -0.078 0.000 2.227 94 Q HA 0.348 4.689 4.340 0.001 0.000 0.245 94 Q C -0.633 175.477 176.000 0.184 0.000 0.926 94 Q CA -0.636 55.106 55.803 -0.102 0.000 0.895 94 Q CB 1.988 30.602 28.738 -0.206 0.000 1.230 94 Q HN 0.737 nan 8.270 nan 0.000 0.450 95 W N -0.097 121.409 121.300 0.344 0.000 3.137 95 W HA 0.687 5.347 4.660 0.000 0.000 0.324 95 W C -2.108 174.693 176.519 0.469 0.000 1.253 95 W CA -0.947 56.680 57.345 0.471 0.000 1.183 95 W CB 0.434 30.091 29.460 0.328 0.000 1.424 95 W HN 0.464 nan 8.180 nan 0.000 0.566 96 V N 2.726 123.088 119.914 0.747 0.000 2.668 96 V HA 0.442 4.562 4.120 0.001 0.000 0.304 96 V C -1.881 174.689 176.094 0.794 0.000 1.071 96 V CA -0.653 61.987 62.300 0.567 0.000 0.894 96 V CB 1.944 33.881 31.823 0.189 0.000 1.008 96 V HN 0.539 nan 8.190 nan 0.000 0.425 97 Y N 8.847 129.554 120.300 0.679 0.000 2.320 97 Y HA 0.815 5.365 4.550 0.001 0.000 0.334 97 Y C -0.754 175.483 175.900 0.561 0.000 1.055 97 Y CA -0.885 57.511 58.100 0.493 0.000 1.143 97 Y CB 1.389 40.069 38.460 0.366 0.000 1.193 97 Y HN 0.725 nan 8.280 nan 0.000 0.477 98 F N 3.016 122.710 119.950 -0.427 0.000 2.741 98 F HA 0.735 5.262 4.527 0.000 0.000 0.313 98 F C -2.010 173.649 175.800 -0.235 0.000 1.153 98 F CA -1.437 56.429 58.000 -0.222 0.000 0.931 98 F CB 1.117 40.142 39.000 0.042 0.000 1.335 98 F HN 0.232 nan 8.300 nan 0.000 0.460 99 R N 2.395 122.906 120.500 0.019 0.000 2.437 99 R HA 0.638 4.978 4.340 0.001 0.000 0.310 99 R C -2.791 173.498 176.300 -0.019 0.000 0.955 99 R CA -2.523 53.554 56.100 -0.039 0.000 0.851 99 R CB 1.363 31.635 30.300 -0.046 0.000 1.161 99 R HN 0.574 nan 8.270 nan 0.000 0.446 100 P HA 0.286 nan 4.420 nan 0.000 0.276 100 P C -0.787 175.999 177.300 -0.857 0.000 1.244 100 P CA -0.519 62.266 63.100 -0.524 0.000 0.801 100 P CB 1.101 32.595 31.700 -0.343 0.000 1.006 101 R N 0.500 119.964 120.500 -1.726 0.000 2.615 101 R HA 0.329 4.669 4.340 0.001 0.000 0.270 101 R C 1.688 177.480 176.300 -0.846 0.000 1.081 101 R CA -0.192 55.166 56.100 -1.236 0.000 1.154 101 R CB 0.249 29.630 30.300 -1.531 0.000 1.063 101 R HN 0.516 nan 8.270 nan 0.000 0.519 102 A N 2.164 124.742 122.820 -0.403 0.000 1.903 102 A HA -0.247 4.073 4.320 0.001 0.000 0.219 102 A C 1.718 179.269 177.584 -0.055 0.000 1.191 102 A CA 1.858 53.828 52.037 -0.112 0.000 0.638 102 A CB -0.873 18.127 19.000 0.000 0.000 0.823 102 A HN 0.877 nan 8.150 nan 0.000 0.451 103 Y N -4.291 115.940 120.300 -0.115 0.000 2.578 103 Y HA 0.119 4.669 4.550 0.000 0.000 0.297 103 Y C 1.355 176.983 175.900 -0.453 0.000 1.176 103 Y CA -0.560 57.433 58.100 -0.178 0.000 1.315 103 Y CB -0.464 37.931 38.460 -0.108 0.000 1.031 103 Y HN 0.335 nan 8.280 nan 0.000 0.524 104 W N 0.663 121.440 121.300 -0.871 0.000 2.905 104 W HA 0.049 4.710 4.660 0.001 0.000 0.251 104 W C 1.883 177.971 176.519 -0.718 0.000 1.305 104 W CA 0.121 56.895 57.345 -0.952 0.000 1.465 104 W CB -0.829 28.272 29.460 -0.599 0.000 1.122 104 W HN 0.347 nan 8.180 nan 0.000 0.659 105 H N -0.113 118.829 119.070 -0.212 0.000 2.422 105 H HA -0.179 4.377 4.556 0.000 0.000 0.298 105 H C 1.820 177.093 175.328 -0.091 0.000 1.098 105 H CA 1.882 57.864 56.048 -0.110 0.000 1.315 105 H CB -0.342 29.384 29.762 -0.060 0.000 1.382 105 H HN 0.328 nan 8.280 nan 0.000 0.523 106 E N 0.633 120.752 120.200 -0.134 0.000 2.153 106 E HA -0.161 4.189 4.350 0.001 0.000 0.194 106 E C 1.145 177.855 176.600 0.184 0.000 0.988 106 E CA 0.793 57.189 56.400 -0.006 0.000 0.811 106 E CB 0.037 29.722 29.700 -0.027 0.000 0.746 106 E HN 0.449 nan 8.360 nan 0.000 0.466 107 W N 0.006 121.360 121.300 0.090 0.000 3.256 107 W HA 0.175 4.835 4.660 0.000 0.000 0.269 107 W C 1.119 177.746 176.519 0.179 0.000 1.310 107 W CA -0.069 57.315 57.345 0.066 0.000 1.673 107 W CB -0.369 29.059 29.460 -0.053 0.000 1.115 107 W HN 0.090 nan 8.180 nan 0.000 0.686 108 L N 0.484 121.862 121.223 0.258 0.000 2.728 108 L HA 0.157 4.497 4.340 0.001 0.000 0.238 108 L C 0.851 177.831 176.870 0.183 0.000 1.143 108 L CA 0.137 55.039 54.840 0.103 0.000 0.937 108 L CB -0.355 41.640 42.059 -0.107 0.000 1.225 108 L HN -0.079 nan 8.230 nan 0.000 0.507 109 N N 0.615 119.520 118.700 0.342 0.000 2.719 109 N HA 0.043 4.783 4.740 0.001 0.000 0.243 109 N C -1.315 174.472 175.510 0.460 0.000 1.104 109 N CA -0.552 52.681 53.050 0.305 0.000 0.981 109 N CB 0.389 39.004 38.487 0.213 0.000 1.290 109 N HN 0.020 nan 8.380 nan 0.000 0.513 110 W N 2.778 124.108 121.300 0.051 0.000 2.570 110 W HA 0.432 5.093 4.660 0.001 0.000 0.337 110 W C -2.070 174.467 176.519 0.030 0.000 1.067 110 W CA -2.576 54.789 57.345 0.035 0.000 1.229 110 W CB -0.055 29.425 29.460 0.032 0.000 1.355 110 W HN 0.377 nan 8.180 nan 0.000 0.555 111 P HA 0.097 nan 4.420 nan 0.000 0.267 111 P C -0.287 177.068 177.300 0.092 0.000 1.209 111 P CA 0.207 63.380 63.100 0.121 0.000 0.763 111 P CB 0.549 32.291 31.700 0.071 0.000 0.816 112 S N 2.411 118.129 115.700 0.029 0.000 2.565 112 S HA 0.149 4.620 4.470 0.001 0.000 0.276 112 S C 1.733 176.220 174.600 -0.188 0.000 1.326 112 S CA -0.565 57.606 58.200 -0.048 0.000 1.045 112 S CB 0.287 63.486 63.200 -0.001 0.000 0.918 112 S HN 0.443 nan 8.310 nan 0.000 0.505 113 I N -0.520 119.804 120.570 -0.410 0.000 2.617 113 I HA 0.219 4.389 4.170 0.001 0.000 0.256 113 I C -0.143 175.650 176.117 -0.539 0.000 1.167 113 I CA 0.515 61.379 61.300 -0.726 0.000 1.469 113 I CB -0.209 36.969 38.000 -1.370 0.000 1.098 113 I HN 0.511 nan 8.210 nan 0.000 0.436 114 F N -1.363 118.529 119.950 -0.097 0.000 2.829 114 F HA 0.758 5.286 4.527 0.001 0.000 0.319 114 F C 0.161 175.949 175.800 -0.021 0.000 1.153 114 F CA -1.670 56.309 58.000 -0.034 0.000 0.912 114 F CB -0.125 38.875 39.000 0.001 0.000 1.292 114 F HN 0.102 nan 8.300 nan 0.000 0.447 115 A N 1.047 124.046 122.820 0.297 0.000 5.395 115 A HA -0.359 3.961 4.320 0.001 0.000 0.332 115 A C 0.742 178.405 177.584 0.132 0.000 1.754 115 A CA 1.799 53.938 52.037 0.169 0.000 0.716 115 A CB -1.906 17.183 19.000 0.149 0.000 1.411 115 A HN 1.436 nan 8.150 nan 0.000 0.398 116 N N -0.415 118.351 118.700 0.110 0.000 2.480 116 N HA 0.273 5.013 4.740 0.001 0.000 0.281 116 N C -0.851 174.665 175.510 0.009 0.000 1.381 116 N CA 0.499 53.584 53.050 0.059 0.000 0.903 116 N CB 0.171 38.686 38.487 0.046 0.000 1.274 116 N HN 0.617 nan 8.380 nan 0.000 0.505 117 T N 0.138 114.694 114.554 0.005 0.000 2.738 117 T HA 0.310 4.661 4.350 0.001 0.000 0.298 117 T C 0.635 175.208 174.700 -0.212 0.000 0.962 117 T CA -0.470 61.516 62.100 -0.191 0.000 0.972 117 T CB 1.276 70.063 68.868 -0.136 0.000 0.928 117 T HN 0.236 nan 8.240 nan 0.000 0.474 118 G N 1.980 110.672 108.800 -0.180 0.000 2.539 118 G HA2 0.575 4.535 3.960 0.001 0.000 0.258 118 G HA3 0.575 4.535 3.960 0.001 0.000 0.258 118 G C -1.232 173.798 174.900 0.217 0.000 1.202 118 G CA -0.336 44.802 45.100 0.063 0.000 0.851 118 G HN 0.587 nan 8.290 nan 0.000 0.556 119 F N 0.877 120.971 119.950 0.241 0.000 2.591 119 F HA 0.723 5.251 4.527 0.001 0.000 0.309 119 F C -1.851 174.071 175.800 0.204 0.000 1.098 119 F CA -1.808 56.292 58.000 0.167 0.000 0.937 119 F CB 2.238 41.132 39.000 -0.176 0.000 1.250 119 F HN 0.434 nan 8.300 nan 0.000 0.447 120 F N 6.613 126.215 119.950 -0.581 0.000 2.588 120 F HA 0.581 5.108 4.527 -0.000 0.000 0.318 120 F C -1.709 173.605 175.800 -0.811 0.000 1.155 120 F CA -0.688 56.905 58.000 -0.678 0.000 0.967 120 F CB 1.404 39.741 39.000 -1.105 0.000 1.236 120 F HN 0.618 nan 8.300 nan 0.000 0.455 121 R N 7.143 126.976 120.500 -1.113 0.000 2.473 121 R HA 0.550 4.890 4.340 0.001 0.000 0.303 121 R C -2.926 172.710 176.300 -1.106 0.000 1.002 121 R CA -1.795 53.722 56.100 -0.972 0.000 0.884 121 R CB 1.613 31.732 30.300 -0.302 0.000 1.173 121 R HN 0.402 nan 8.270 nan 0.000 0.464 122 P HA 0.011 nan 4.420 nan 0.000 0.270 122 P C -0.858 176.268 177.300 -0.289 0.000 1.223 122 P CA -0.082 62.522 63.100 -0.826 0.000 0.785 122 P CB 0.573 31.885 31.700 -0.647 0.000 0.923 123 D N 0.881 121.267 120.400 -0.023 0.000 2.400 123 D HA 0.032 4.673 4.640 0.001 0.000 0.238 123 D C 1.789 178.107 176.300 0.030 0.000 1.157 123 D CA 0.307 54.345 54.000 0.063 0.000 0.889 123 D CB 0.341 41.281 40.800 0.234 0.000 1.199 123 D HN 0.481 nan 8.370 nan 0.000 0.436 124 E N 1.185 121.375 120.200 -0.016 0.000 2.130 124 E HA -0.216 4.135 4.350 0.001 0.000 0.196 124 E C 1.960 178.526 176.600 -0.056 0.000 0.998 124 E CA 2.061 58.440 56.400 -0.035 0.000 0.806 124 E CB -0.655 29.023 29.700 -0.037 0.000 0.738 124 E HN 0.561 nan 8.360 nan 0.000 0.459 125 A N 0.156 122.901 122.820 -0.125 0.000 1.972 125 A HA -0.102 4.219 4.320 0.001 0.000 0.219 125 A C 2.089 179.487 177.584 -0.309 0.000 1.169 125 A CA 1.830 53.714 52.037 -0.256 0.000 0.635 125 A CB -0.514 18.249 19.000 -0.396 0.000 0.810 125 A HN 0.719 nan 8.150 nan 0.000 0.446 126 H N -1.329 117.782 119.070 0.069 0.000 2.563 126 H HA 0.087 4.643 4.556 0.000 0.000 0.264 126 H C 2.051 177.519 175.328 0.234 0.000 0.957 126 H CA 0.426 56.574 56.048 0.167 0.000 1.173 126 H CB 0.192 30.125 29.762 0.285 0.000 1.420 126 H HN 0.359 nan 8.280 nan 0.000 0.551 127 Q N 0.643 120.549 119.800 0.177 0.000 2.062 127 Q HA -0.134 4.206 4.340 0.001 0.000 0.209 127 Q C -0.506 175.583 176.000 0.150 0.000 0.996 127 Q CA 1.773 57.653 55.803 0.128 0.000 0.859 127 Q CB -1.493 27.260 28.738 0.026 0.000 0.920 127 Q HN 0.478 nan 8.270 nan 0.000 0.415 128 P HA -0.192 nan 4.420 nan 0.000 0.215 128 P C 1.482 178.826 177.300 0.073 0.000 1.157 128 P CA 2.624 65.761 63.100 0.062 0.000 0.874 128 P CB -0.414 31.299 31.700 0.022 0.000 0.790 129 H N -1.765 117.347 119.070 0.071 0.000 2.293 129 H HA -0.119 4.437 4.556 0.001 0.000 0.300 129 H C 1.889 177.202 175.328 -0.026 0.000 1.082 129 H CA 1.870 57.908 56.048 -0.017 0.000 1.308 129 H CB -1.883 27.824 29.762 -0.092 0.000 1.375 129 H HN 0.065 nan 8.280 nan 0.000 0.495 130 F N 1.435 121.436 119.950 0.085 0.000 2.171 130 F HA -0.175 4.352 4.527 0.000 0.000 0.300 130 F C 2.989 178.877 175.800 0.148 0.000 1.090 130 F CA 1.854 59.927 58.000 0.122 0.000 1.293 130 F CB -0.242 38.841 39.000 0.139 0.000 1.013 130 F HN 0.338 nan 8.300 nan 0.000 0.486 131 S N -0.533 115.328 115.700 0.269 0.000 2.368 131 S HA -0.237 4.233 4.470 0.001 0.000 0.224 131 S C 1.710 176.406 174.600 0.161 0.000 1.029 131 S CA 1.547 59.857 58.200 0.182 0.000 0.988 131 S CB -0.477 62.783 63.200 0.100 0.000 0.838 131 S HN 0.441 nan 8.310 nan 0.000 0.462 132 D N 1.312 121.775 120.400 0.105 0.000 2.117 132 D HA -0.063 4.577 4.640 0.001 0.000 0.197 132 D C 1.883 178.221 176.300 0.064 0.000 0.987 132 D CA 0.844 54.883 54.000 0.064 0.000 0.829 132 D CB -0.303 40.511 40.800 0.023 0.000 0.961 132 D HN 0.253 nan 8.370 nan 0.000 0.460 133 L N -0.750 120.504 121.223 0.052 0.000 2.046 133 L HA -0.139 4.201 4.340 0.001 0.000 0.208 133 L C 2.169 179.077 176.870 0.063 0.000 1.077 133 L CA 0.974 55.820 54.840 0.010 0.000 0.747 133 L CB -0.351 41.668 42.059 -0.066 0.000 0.896 133 L HN 0.112 nan 8.230 nan 0.000 0.432 134 F N 0.425 120.399 119.950 0.041 0.000 2.126 134 F HA -0.171 4.356 4.527 0.000 0.000 0.299 134 F C 2.289 178.092 175.800 0.006 0.000 1.096 134 F CA 1.658 59.686 58.000 0.047 0.000 1.255 134 F CB -0.725 38.329 39.000 0.091 0.000 0.997 134 F HN 0.065 nan 8.300 nan 0.000 0.479 135 G N -1.025 107.925 108.800 0.249 0.000 2.422 135 G HA2 -0.266 3.695 3.960 0.001 0.000 0.218 135 G HA3 -0.266 3.695 3.960 0.001 0.000 0.218 135 G C 1.491 176.422 174.900 0.052 0.000 1.146 135 G CA 0.748 45.926 45.100 0.130 0.000 0.769 135 G HN 0.410 nan 8.290 nan 0.000 0.547 136 Q N -0.273 119.544 119.800 0.027 0.000 2.124 136 Q HA -0.006 4.334 4.340 0.001 0.000 0.202 136 Q C 2.568 178.548 176.000 -0.032 0.000 0.977 136 Q CA 0.910 56.708 55.803 -0.008 0.000 0.850 136 Q CB -0.194 28.531 28.738 -0.021 0.000 0.901 136 Q HN 0.555 nan 8.270 nan 0.000 0.429 137 I N 0.378 120.906 120.570 -0.070 0.000 2.179 137 I HA -0.269 3.901 4.170 0.001 0.000 0.242 137 I C 1.949 178.017 176.117 -0.081 0.000 1.088 137 I CA 0.731 61.959 61.300 -0.120 0.000 1.357 137 I CB -0.302 37.526 38.000 -0.287 0.000 1.051 137 I HN 0.228 nan 8.210 nan 0.000 0.409 138 I N 1.143 121.679 120.570 -0.056 0.000 2.179 138 I HA -0.264 3.907 4.170 0.001 0.000 0.242 138 I C 2.231 178.318 176.117 -0.050 0.000 1.088 138 I CA 1.592 62.851 61.300 -0.069 0.000 1.357 138 I CB -1.749 36.217 38.000 -0.057 0.000 1.051 138 I HN 0.335 nan 8.210 nan 0.000 0.409 139 N N 1.524 120.209 118.700 -0.026 0.000 2.104 139 N HA -0.137 4.603 4.740 0.001 0.000 0.190 139 N C 1.929 177.435 175.510 -0.008 0.000 1.024 139 N CA 1.769 54.810 53.050 -0.015 0.000 0.853 139 N CB -0.395 38.088 38.487 -0.006 0.000 1.008 139 N HN 0.404 nan 8.380 nan 0.000 0.424 140 A N 0.728 123.544 122.820 -0.007 0.000 1.872 140 A HA 0.085 4.406 4.320 0.001 0.000 0.214 140 A C 2.424 180.018 177.584 0.017 0.000 1.187 140 A CA 1.697 53.740 52.037 0.010 0.000 0.614 140 A CB -1.203 17.802 19.000 0.010 0.000 0.826 140 A HN 0.343 nan 8.150 nan 0.000 0.442 141 G N -0.715 108.088 108.800 0.006 0.000 2.450 141 G HA2 -0.210 3.750 3.960 0.001 0.000 0.220 141 G HA3 -0.210 3.750 3.960 0.001 0.000 0.220 141 G C 1.412 176.327 174.900 0.025 0.000 1.130 141 G CA 0.963 46.079 45.100 0.026 0.000 0.760 141 G HN 0.660 nan 8.290 nan 0.000 0.557 142 Q N 0.270 120.069 119.800 -0.001 0.000 2.320 142 Q HA 0.227 4.568 4.340 0.001 0.000 0.201 142 Q C 1.220 177.224 176.000 0.007 0.000 0.910 142 Q CA -0.215 55.587 55.803 -0.001 0.000 0.946 142 Q CB 0.810 29.533 28.738 -0.025 0.000 1.062 142 Q HN 0.339 nan 8.270 nan 0.000 0.503 143 G N 0.186 108.994 108.800 0.014 0.000 2.507 143 G HA2 0.329 4.289 3.960 0.001 0.000 0.271 143 G HA3 0.329 4.289 3.960 0.001 0.000 0.271 143 G C 0.385 175.293 174.900 0.012 0.000 1.189 143 G CA 0.137 45.246 45.100 0.016 0.000 0.859 143 G HN 0.269 nan 8.290 nan 0.000 0.542 144 E N 0.166 120.370 120.200 0.007 0.000 2.498 144 E HA 0.402 4.753 4.350 0.001 0.000 0.203 144 E C 1.290 177.883 176.600 -0.011 0.000 1.013 144 E CA 0.240 56.637 56.400 -0.005 0.000 0.927 144 E CB 0.009 29.705 29.700 -0.006 0.000 1.012 144 E HN 0.967 nan 8.360 nan 0.000 0.482 145 G N -0.697 108.106 108.800 0.006 0.000 2.664 145 G HA2 0.331 4.292 3.960 0.001 0.000 0.242 145 G HA3 0.331 4.292 3.960 0.001 0.000 0.242 145 G C 1.241 176.106 174.900 -0.057 0.000 1.225 145 G CA 0.367 45.470 45.100 0.006 0.000 0.849 145 G HN 0.677 nan 8.290 nan 0.000 0.581 146 R N -0.761 119.651 120.500 -0.148 0.000 2.193 146 R HA -0.026 4.314 4.340 0.001 0.000 0.229 146 R C 1.588 177.532 176.300 -0.594 0.000 1.110 146 R CA 1.927 57.784 56.100 -0.404 0.000 0.988 146 R CB -0.937 29.012 30.300 -0.586 0.000 0.871 146 R HN 0.756 nan 8.270 nan 0.000 0.458 147 Y N -0.822 119.495 120.300 0.027 0.000 2.531 147 Y HA 0.300 4.850 4.550 0.001 0.000 0.249 147 Y C 2.361 178.281 175.900 0.034 0.000 1.168 147 Y CA -0.286 57.834 58.100 0.032 0.000 1.226 147 Y CB 0.413 38.889 38.460 0.027 0.000 1.177 147 Y HN 0.146 nan 8.280 nan 0.000 0.527 148 S N 0.384 116.143 115.700 0.097 0.000 2.353 148 S HA -0.249 4.222 4.470 0.001 0.000 0.222 148 S C 2.012 176.661 174.600 0.082 0.000 1.035 148 S CA 1.851 60.098 58.200 0.078 0.000 1.025 148 S CB -0.111 63.115 63.200 0.043 0.000 0.902 148 S HN 0.609 nan 8.310 nan 0.000 0.440 149 E N 0.727 120.975 120.200 0.080 0.000 2.072 149 E HA -0.099 4.251 4.350 0.001 0.000 0.191 149 E C 2.037 178.706 176.600 0.116 0.000 0.985 149 E CA 0.770 57.235 56.400 0.108 0.000 0.801 149 E CB -0.151 29.629 29.700 0.135 0.000 0.750 149 E HN 0.395 nan 8.360 nan 0.000 0.452 150 L N 0.563 121.859 121.223 0.122 0.000 2.079 150 L HA -0.213 4.127 4.340 0.001 0.000 0.210 150 L C 2.546 179.492 176.870 0.128 0.000 1.081 150 L CA 0.852 55.774 54.840 0.137 0.000 0.752 150 L CB -0.254 41.914 42.059 0.182 0.000 0.896 150 L HN 0.273 nan 8.230 nan 0.000 0.433 151 L N -0.924 120.370 121.223 0.118 0.000 2.056 151 L HA -0.170 4.171 4.340 0.001 0.000 0.207 151 L C 2.815 179.719 176.870 0.056 0.000 1.078 151 L CA 1.062 55.952 54.840 0.083 0.000 0.749 151 L CB -0.509 41.594 42.059 0.073 0.000 0.901 151 L HN 0.238 nan 8.230 nan 0.000 0.433 152 A N 0.251 123.105 122.820 0.058 0.000 1.902 152 A HA -0.210 4.110 4.320 0.001 0.000 0.217 152 A C 2.171 179.777 177.584 0.036 0.000 1.181 152 A CA 1.557 53.611 52.037 0.029 0.000 0.623 152 A CB -0.685 18.343 19.000 0.047 0.000 0.818 152 A HN 0.362 nan 8.150 nan 0.000 0.443 153 I N -0.212 120.418 120.570 0.100 0.000 2.208 153 I HA -0.296 3.875 4.170 0.001 0.000 0.245 153 I C 2.454 178.695 176.117 0.207 0.000 1.097 153 I CA 1.892 63.301 61.300 0.183 0.000 1.363 153 I CB -0.467 37.637 38.000 0.174 0.000 1.051 153 I HN 0.551 nan 8.210 nan 0.000 0.413 154 N N 1.186 119.971 118.700 0.142 0.000 2.120 154 N HA -0.163 4.577 4.740 0.001 0.000 0.188 154 N C 1.853 177.369 175.510 0.009 0.000 1.024 154 N CA 1.228 54.346 53.050 0.113 0.000 0.852 154 N CB -0.120 38.420 38.487 0.088 0.000 1.003 154 N HN 0.227 nan 8.380 nan 0.000 0.424 155 L N -0.328 120.876 121.223 -0.031 0.000 2.093 155 L HA -0.063 4.278 4.340 0.001 0.000 0.208 155 L C 2.151 178.912 176.870 -0.182 0.000 1.085 155 L CA 0.345 55.127 54.840 -0.097 0.000 0.755 155 L CB -0.430 41.576 42.059 -0.088 0.000 0.904 155 L HN 0.300 nan 8.230 nan 0.000 0.435 156 L N 0.230 121.325 121.223 -0.214 0.000 2.046 156 L HA -0.220 4.121 4.340 0.001 0.000 0.208 156 L C 2.448 179.006 176.870 -0.521 0.000 1.077 156 L CA 1.830 56.440 54.840 -0.384 0.000 0.747 156 L CB -0.637 41.167 42.059 -0.425 0.000 0.896 156 L HN 0.294 nan 8.230 nan 0.000 0.432 157 E N -1.085 118.819 120.200 -0.494 0.000 2.118 157 E HA -0.311 4.039 4.350 0.001 0.000 0.195 157 E C 2.169 178.524 176.600 -0.409 0.000 0.992 157 E CA 1.421 57.456 56.400 -0.609 0.000 0.804 157 E CB -0.172 29.458 29.700 -0.117 0.000 0.741 157 E HN 0.707 nan 8.360 nan 0.000 0.458 158 Q N 0.478 120.117 119.800 -0.268 0.000 2.084 158 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 158 Q C 2.456 178.293 176.000 -0.270 0.000 0.978 158 Q CA 1.361 57.017 55.803 -0.244 0.000 0.844 158 Q CB -0.120 28.512 28.738 -0.178 0.000 0.898 158 Q HN 0.431 nan 8.270 nan 0.000 0.426 159 L N 0.378 121.457 121.223 -0.240 0.000 2.046 159 L HA -0.204 4.137 4.340 0.001 0.000 0.208 159 L C 2.226 179.028 176.870 -0.114 0.000 1.077 159 L CA 1.066 55.834 54.840 -0.120 0.000 0.747 159 L CB -0.171 41.852 42.059 -0.061 0.000 0.896 159 L HN 0.307 nan 8.230 nan 0.000 0.432 160 L N -0.693 120.374 121.223 -0.261 0.000 2.046 160 L HA -0.262 4.078 4.340 0.001 0.000 0.208 160 L C 2.502 179.120 176.870 -0.420 0.000 1.077 160 L CA 1.263 55.950 54.840 -0.255 0.000 0.747 160 L CB -0.510 41.374 42.059 -0.292 0.000 0.896 160 L HN 0.333 nan 8.230 nan 0.000 0.432 161 L N -0.894 119.985 121.223 -0.572 0.000 2.093 161 L HA -0.133 4.207 4.340 0.001 0.000 0.208 161 L C 2.881 179.511 176.870 -0.400 0.000 1.085 161 L CA 0.805 55.243 54.840 -0.669 0.000 0.755 161 L CB -0.441 41.226 42.059 -0.653 0.000 0.904 161 L HN 0.213 nan 8.230 nan 0.000 0.435 162 R N -0.098 120.237 120.500 -0.276 0.000 2.115 162 R HA -0.148 4.192 4.340 0.001 0.000 0.230 162 R C 2.227 178.534 176.300 0.012 0.000 1.111 162 R CA 1.032 57.031 56.100 -0.168 0.000 0.976 162 R CB -0.539 29.569 30.300 -0.319 0.000 0.870 162 R HN 0.392 nan 8.270 nan 0.000 0.445 163 R N 0.407 120.854 120.500 -0.089 0.000 2.075 163 R HA -0.068 4.273 4.340 0.001 0.000 0.232 163 R C 2.103 178.148 176.300 -0.426 0.000 1.126 163 R CA 1.236 57.036 56.100 -0.499 0.000 0.963 163 R CB -0.034 29.603 30.300 -1.104 0.000 0.858 163 R HN -0.003 nan 8.270 nan 0.000 0.435 164 M N 1.027 120.408 119.600 -0.365 0.000 2.108 164 M HA -0.154 4.326 4.480 0.001 0.000 0.261 164 M C 1.870 178.050 176.300 -0.200 0.000 1.066 164 M CA 1.673 56.803 55.300 -0.283 0.000 1.107 164 M CB -0.914 31.476 32.600 -0.350 0.000 1.356 164 M HN 0.251 nan 8.290 nan 0.000 0.406 165 E N 0.063 120.148 120.200 -0.191 0.000 2.106 165 E HA -0.082 4.268 4.350 0.001 0.000 0.192 165 E C 2.140 178.675 176.600 -0.108 0.000 0.984 165 E CA 1.144 57.463 56.400 -0.135 0.000 0.806 165 E CB -0.104 29.515 29.700 -0.134 0.000 0.750 165 E HN 0.492 nan 8.360 nan 0.000 0.458 166 A N 2.258 125.021 122.820 -0.094 0.000 1.865 166 A HA -0.196 4.124 4.320 0.001 0.000 0.217 166 A C 2.331 179.883 177.584 -0.054 0.000 1.191 166 A CA 1.683 53.676 52.037 -0.074 0.000 0.623 166 A CB -0.953 18.095 19.000 0.081 0.000 0.826 166 A HN 0.387 nan 8.150 nan 0.000 0.444 167 I N -3.661 116.866 120.570 -0.071 0.000 2.614 167 I HA -0.086 4.084 4.170 0.001 0.000 0.258 167 I C 1.004 177.094 176.117 -0.044 0.000 1.189 167 I CA 1.649 62.918 61.300 -0.052 0.000 1.462 167 I CB -0.357 37.583 38.000 -0.100 0.000 1.092 167 I HN 0.150 nan 8.210 nan 0.000 0.442 168 N N 1.309 119.976 118.700 -0.055 0.000 2.203 168 N HA -0.043 4.697 4.740 0.001 0.000 0.207 168 N C 1.516 177.007 175.510 -0.031 0.000 1.130 168 N CA 0.107 53.134 53.050 -0.038 0.000 0.861 168 N CB 0.053 38.516 38.487 -0.040 0.000 1.005 168 N HN 0.473 nan 8.380 nan 0.000 0.507 169 E N 2.039 122.218 120.200 -0.034 0.000 2.130 169 E HA -0.135 4.215 4.350 0.001 0.000 0.196 169 E C 0.591 177.187 176.600 -0.007 0.000 0.998 169 E CA 0.690 57.076 56.400 -0.024 0.000 0.806 169 E CB 0.086 29.771 29.700 -0.025 0.000 0.738 169 E HN 0.305 nan 8.360 nan 0.000 0.459 170 S N 0.000 115.698 115.700 -0.004 0.000 2.498 170 S HA 0.000 4.470 4.470 0.001 0.000 0.327 170 S CA 0.000 58.201 58.200 0.002 0.000 1.107 170 S CB 0.000 63.202 63.200 0.003 0.000 0.593 170 S HN 0.000 nan 8.310 nan 0.000 0.517