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 3hwu_1_A DATA FIRST_RESID 28 DATA SEQUENCE QELKGKYXKT PTGYLXVLRH GDNVLQNLEQ LARDEHIPSA SFVGIGFXSE DATA SEQUENCE ATFGFYDFGR KQFDPKTYRN VEXANXTGSI AWKEGKPSIH AHGTVTDGTF DATA SEQUENCE QGAGGHLLGL TVGTGSCEIT VTVYPQRLDR FVDPEIQANV LGLP 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 28 Q HA 0.000 nan 4.340 nan 0.000 0.214 28 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 28 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 28 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 29 E N 0.276 120.472 120.200 -0.007 0.000 2.268 29 E HA 0.028 4.377 4.350 -0.000 0.000 0.195 29 E C 1.389 177.985 176.600 -0.008 0.000 0.995 29 E CA 1.390 57.781 56.400 -0.015 0.000 0.836 29 E CB -0.057 29.629 29.700 -0.023 0.000 0.763 29 E HN 0.607 nan 8.360 nan 0.000 0.491 30 L N 0.920 122.156 121.223 0.021 0.000 2.769 30 L HA 0.148 4.488 4.340 -0.000 0.000 0.240 30 L C 0.672 177.565 176.870 0.039 0.000 1.163 30 L CA -0.481 54.401 54.840 0.070 0.000 0.962 30 L CB 0.428 42.601 42.059 0.190 0.000 1.258 30 L HN -0.088 nan 8.230 nan 0.000 0.513 31 K N 0.809 121.201 120.400 -0.014 0.000 2.491 31 K HA 0.170 4.490 4.320 -0.000 0.000 0.279 31 K C 1.227 177.787 176.600 -0.066 0.000 1.026 31 K CA 0.909 57.161 56.287 -0.059 0.000 1.070 31 K CB -0.019 32.455 32.500 -0.044 0.000 0.887 31 K HN 0.629 nan 8.250 nan 0.000 0.481 32 G N 3.482 112.214 108.800 -0.112 0.000 2.162 32 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 32 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 32 G C 0.706 175.570 174.900 -0.059 0.000 0.976 32 G CA 0.640 45.686 45.100 -0.089 0.000 0.655 32 G HN 0.655 nan 8.290 nan 0.000 0.533 33 K N -0.964 119.415 120.400 -0.036 0.000 2.353 33 K HA 0.311 4.631 4.320 -0.000 0.000 0.195 33 K C 0.592 177.281 176.600 0.147 0.000 1.031 33 K CA 0.902 57.218 56.287 0.048 0.000 1.079 33 K CB 0.457 33.000 32.500 0.071 0.000 0.857 33 K HN 0.833 nan 8.250 nan 0.000 0.535 37 T N 0.138 114.629 114.554 -0.105 0.000 2.940 37 T HA 0.496 4.846 4.350 -0.000 0.000 0.288 37 T C -2.127 172.512 174.700 -0.102 0.000 1.045 37 T CA -1.797 60.261 62.100 -0.069 0.000 1.018 37 T CB 1.571 70.415 68.868 -0.041 0.000 1.151 37 T HN 0.252 nan 8.240 nan 0.000 0.529 38 P HA -0.047 nan 4.420 nan 0.000 0.218 38 P C 1.431 178.691 177.300 -0.066 0.000 1.148 38 P CA 1.383 64.453 63.100 -0.052 0.000 0.822 38 P CB -0.121 31.565 31.700 -0.024 0.000 0.784 39 T N -6.093 108.419 114.554 -0.070 0.000 3.069 39 T HA 0.532 4.882 4.350 -0.000 0.000 0.252 39 T C 0.981 175.605 174.700 -0.127 0.000 1.053 39 T CA 0.456 62.517 62.100 -0.065 0.000 0.964 39 T CB 0.377 69.231 68.868 -0.024 0.000 1.005 39 T HN 0.218 nan 8.240 nan 0.000 0.532 40 G N 0.201 108.867 108.800 -0.225 0.000 2.419 40 G HA2 0.370 4.330 3.960 -0.000 0.000 0.061 40 G HA3 0.370 4.330 3.960 -0.000 0.000 0.061 40 G C -1.867 172.638 174.900 -0.659 0.000 0.907 40 G CA -0.740 44.136 45.100 -0.373 0.000 1.174 40 G HN 0.278 nan 8.290 nan 0.000 0.468 41 Y N -0.803 119.499 120.300 0.003 0.000 2.588 41 Y HA 0.822 5.372 4.550 -0.000 0.000 0.343 41 Y C -0.157 175.761 175.900 0.030 0.000 1.065 41 Y CA -0.770 57.352 58.100 0.037 0.000 1.038 41 Y CB 2.156 40.618 38.460 0.003 0.000 1.297 41 Y HN 0.678 nan 8.280 nan 0.000 0.467 45 L N 4.594 125.816 121.223 -0.003 0.000 2.421 45 L HA 0.741 5.081 4.340 -0.000 0.000 0.263 45 L C 0.360 177.227 176.870 -0.005 0.000 1.122 45 L CA -0.658 54.171 54.840 -0.019 0.000 0.804 45 L CB 1.162 43.197 42.059 -0.041 0.000 1.150 45 L HN 0.526 nan 8.230 nan 0.000 0.457 46 R N -0.427 120.056 120.500 -0.028 0.000 2.950 46 R HA 0.339 4.679 4.340 -0.000 0.000 0.253 46 R C -0.640 175.634 176.300 -0.043 0.000 1.168 46 R CA -0.938 55.148 56.100 -0.022 0.000 1.014 46 R CB 0.799 31.054 30.300 -0.075 0.000 1.228 46 R HN 0.676 nan 8.270 nan 0.000 0.487 47 H N -0.415 118.669 119.070 0.023 0.000 3.070 47 H HA 0.076 4.632 4.556 -0.000 0.000 0.313 47 H C 0.779 176.114 175.328 0.011 0.000 0.997 47 H CA 1.147 57.212 56.048 0.029 0.000 1.438 47 H CB 0.276 30.060 29.762 0.036 0.000 1.455 47 H HN 0.839 nan 8.280 nan 0.000 0.575 48 G N 3.282 112.115 108.800 0.055 0.000 2.217 48 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.246 48 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.246 48 G C -0.260 174.613 174.900 -0.044 0.000 0.990 48 G CA 0.177 45.279 45.100 0.003 0.000 0.627 48 G HN 0.715 nan 8.290 nan 0.000 0.522 49 D N 1.783 122.145 120.400 -0.062 0.000 2.383 49 D HA 0.262 4.902 4.640 -0.000 0.000 0.252 49 D C 0.426 176.686 176.300 -0.067 0.000 1.166 49 D CA -0.047 53.911 54.000 -0.071 0.000 0.879 49 D CB 0.396 41.151 40.800 -0.075 0.000 1.164 49 D HN 0.236 nan 8.370 nan 0.000 0.462 50 N N 1.698 120.354 118.700 -0.073 0.000 2.470 50 N HA 0.022 4.762 4.740 -0.000 0.000 0.268 50 N C 1.187 176.636 175.510 -0.101 0.000 1.136 50 N CA -0.250 52.750 53.050 -0.083 0.000 0.961 50 N CB 1.788 40.227 38.487 -0.080 0.000 1.067 50 N HN 0.118 nan 8.380 nan 0.000 0.468 51 V N 3.037 122.884 119.914 -0.111 0.000 2.283 51 V HA -0.163 3.957 4.120 -0.000 0.000 0.243 51 V C 2.274 178.267 176.094 -0.168 0.000 1.039 51 V CA 1.301 63.521 62.300 -0.133 0.000 1.016 51 V CB -0.365 31.386 31.823 -0.121 0.000 0.650 51 V HN 0.588 nan 8.190 nan 0.000 0.449 52 L N -0.489 120.642 121.223 -0.154 0.000 2.093 52 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 52 L C 2.645 179.417 176.870 -0.164 0.000 1.085 52 L CA 1.482 56.223 54.840 -0.164 0.000 0.755 52 L CB -0.721 41.260 42.059 -0.130 0.000 0.904 52 L HN 0.378 nan 8.230 nan 0.000 0.435 53 Q N -0.088 119.630 119.800 -0.136 0.000 2.124 53 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 53 Q C 2.014 177.929 176.000 -0.143 0.000 0.977 53 Q CA 1.206 56.934 55.803 -0.125 0.000 0.850 53 Q CB -0.140 28.540 28.738 -0.097 0.000 0.901 53 Q HN 0.524 nan 8.270 nan 0.000 0.429 54 N N 0.426 119.036 118.700 -0.151 0.000 2.244 54 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 54 N C 1.826 177.199 175.510 -0.227 0.000 1.016 54 N CA 0.828 53.779 53.050 -0.164 0.000 0.866 54 N CB 0.031 38.432 38.487 -0.143 0.000 0.980 54 N HN 0.232 nan 8.380 nan 0.000 0.430 55 L N 1.480 122.541 121.223 -0.269 0.000 2.093 55 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 55 L C 2.166 178.856 176.870 -0.300 0.000 1.085 55 L CA 1.114 55.749 54.840 -0.342 0.000 0.755 55 L CB -0.299 41.491 42.059 -0.447 0.000 0.904 55 L HN 0.132 nan 8.230 nan 0.000 0.435 56 E N -0.446 119.604 120.200 -0.250 0.000 2.058 56 E HA -0.316 4.034 4.350 -0.000 0.000 0.194 56 E C 2.147 178.621 176.600 -0.209 0.000 0.997 56 E CA 1.376 57.633 56.400 -0.239 0.000 0.801 56 E CB -0.073 29.517 29.700 -0.183 0.000 0.746 56 E HN 0.318 nan 8.360 nan 0.000 0.450 57 Q N 0.803 120.494 119.800 -0.183 0.000 2.119 57 Q HA -0.150 4.190 4.340 -0.000 0.000 0.201 57 Q C 2.040 177.909 176.000 -0.219 0.000 0.972 57 Q CA 0.934 56.643 55.803 -0.158 0.000 0.847 57 Q CB -0.211 28.451 28.738 -0.127 0.000 0.903 57 Q HN 0.250 nan 8.270 nan 0.000 0.433 58 L N 0.029 121.064 121.223 -0.313 0.000 2.042 58 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 58 L C 2.064 178.713 176.870 -0.368 0.000 1.076 58 L CA 2.216 56.772 54.840 -0.473 0.000 0.749 58 L CB -1.001 40.698 42.059 -0.600 0.000 0.893 58 L HN 0.244 nan 8.230 nan 0.000 0.432 59 A N -0.391 122.268 122.820 -0.268 0.000 1.908 59 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 59 A C 2.408 180.024 177.584 0.054 0.000 1.181 59 A CA 1.977 53.937 52.037 -0.128 0.000 0.627 59 A CB -0.553 18.251 19.000 -0.326 0.000 0.818 59 A HN 0.528 nan 8.150 nan 0.000 0.445 60 R N -0.494 120.006 120.500 -0.001 0.000 2.070 60 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 60 R C 1.761 177.910 176.300 -0.252 0.000 1.138 60 R CA 1.532 57.654 56.100 0.038 0.000 0.936 60 R CB -0.533 29.779 30.300 0.020 0.000 0.839 60 R HN 0.436 nan 8.270 nan 0.000 0.429 61 D N 0.421 120.668 120.400 -0.256 0.000 2.144 61 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 61 D C 1.340 177.368 176.300 -0.454 0.000 0.984 61 D CA 1.148 54.971 54.000 -0.294 0.000 0.834 61 D CB 0.009 40.717 40.800 -0.153 0.000 0.955 61 D HN 0.181 nan 8.370 nan 0.000 0.465 62 E N -0.229 119.727 120.200 -0.406 0.000 2.476 62 E HA 0.024 4.374 4.350 -0.000 0.000 0.196 62 E C -0.414 176.131 176.600 -0.093 0.000 1.029 62 E CA -0.201 56.067 56.400 -0.220 0.000 0.896 62 E CB -0.041 29.503 29.700 -0.260 0.000 1.012 62 E HN 0.453 nan 8.360 nan 0.000 0.475 63 H N -0.158 118.975 119.070 0.105 0.000 2.692 63 H HA -0.174 4.382 4.556 0.000 0.000 0.316 63 H C 0.027 175.463 175.328 0.180 0.000 1.176 63 H CA 0.340 56.462 56.048 0.122 0.000 1.142 63 H CB -2.325 27.461 29.762 0.040 0.000 1.475 63 H HN 0.214 nan 8.280 nan 0.000 0.423 64 I N 1.307 122.058 120.570 0.301 0.000 2.662 64 I HA -0.057 4.113 4.170 -0.000 0.000 0.285 64 I C -0.949 175.426 176.117 0.431 0.000 1.161 64 I CA -1.336 60.148 61.300 0.306 0.000 1.415 64 I CB 0.831 38.955 38.000 0.205 0.000 1.385 64 I HN 0.138 nan 8.210 nan 0.000 0.552 65 P HA -0.067 nan 4.420 nan 0.000 0.215 65 P C -0.243 177.313 177.300 0.427 0.000 1.157 65 P CA 0.857 64.129 63.100 0.288 0.000 0.859 65 P CB 0.272 32.079 31.700 0.179 0.000 0.786 66 S N -3.106 112.793 115.700 0.332 0.000 2.611 66 S HA 0.794 5.264 4.470 -0.000 0.000 0.268 66 S C -1.513 173.172 174.600 0.141 0.000 1.156 66 S CA -0.443 57.938 58.200 0.301 0.000 0.817 66 S CB 1.577 64.992 63.200 0.358 0.000 1.122 66 S HN 0.214 nan 8.310 nan 0.000 0.466 67 A N 0.403 123.265 122.820 0.070 0.000 2.601 67 A HA 0.883 5.203 4.320 -0.000 0.000 0.291 67 A C -0.678 176.882 177.584 -0.041 0.000 1.075 67 A CA -0.344 51.568 52.037 -0.207 0.000 0.671 67 A CB 1.085 20.040 19.000 -0.075 0.000 1.277 67 A HN 1.541 nan 8.150 nan 0.000 0.417 68 S N -0.487 115.129 115.700 -0.139 0.000 2.578 68 S HA 0.960 5.430 4.470 -0.000 0.000 0.301 68 S C -0.920 173.694 174.600 0.024 0.000 1.091 68 S CA -0.380 57.793 58.200 -0.045 0.000 1.032 68 S CB 0.655 63.885 63.200 0.051 0.000 1.064 68 S HN 1.610 nan 8.310 nan 0.000 0.508 69 F N 1.370 121.290 119.950 -0.050 0.000 2.645 69 F HA 0.821 5.348 4.527 -0.000 0.000 0.310 69 F C -0.945 174.833 175.800 -0.036 0.000 1.102 69 F CA -1.185 56.788 58.000 -0.046 0.000 0.952 69 F CB 0.916 39.883 39.000 -0.056 0.000 1.326 69 F HN 0.465 nan 8.300 nan 0.000 0.456 70 V N -0.936 119.102 119.914 0.207 0.000 3.078 70 V HA 1.111 5.231 4.120 -0.000 0.000 0.311 70 V C -0.484 175.717 176.094 0.178 0.000 1.138 70 V CA -0.323 62.062 62.300 0.141 0.000 1.007 70 V CB 1.156 33.012 31.823 0.056 0.000 1.045 70 V HN 1.749 nan 8.190 nan 0.000 0.432 71 G N 1.142 110.024 108.800 0.136 0.000 2.559 71 G HA2 0.788 4.748 3.960 -0.000 0.000 0.291 71 G HA3 0.788 4.748 3.960 -0.000 0.000 0.291 71 G C -1.506 173.441 174.900 0.078 0.000 1.424 71 G CA -0.163 44.996 45.100 0.099 0.000 0.786 71 G HN 1.808 nan 8.290 nan 0.000 0.485 72 I N -2.755 117.854 120.570 0.064 0.000 3.095 72 I HA 1.018 5.188 4.170 -0.000 0.000 0.310 72 I C 0.167 176.324 176.117 0.066 0.000 1.196 72 I CA -0.872 60.468 61.300 0.066 0.000 0.985 72 I CB 2.170 40.209 38.000 0.065 0.000 1.250 72 I HN 1.499 nan 8.210 nan 0.000 0.446 73 G N 1.456 110.306 108.800 0.083 0.000 2.325 73 G HA2 0.433 4.393 3.960 -0.000 0.000 0.295 73 G HA3 0.433 4.393 3.960 -0.000 0.000 0.295 73 G C -2.376 172.627 174.900 0.171 0.000 1.274 73 G CA -0.536 44.629 45.100 0.109 0.000 0.857 73 G HN 0.760 nan 8.290 nan 0.000 0.499 77 E N 0.577 120.711 120.200 -0.111 0.000 2.308 77 E HA 0.730 5.080 4.350 -0.000 0.000 0.275 77 E C -1.567 174.980 176.600 -0.088 0.000 0.890 77 E CA -0.542 55.814 56.400 -0.073 0.000 0.754 77 E CB 2.339 32.002 29.700 -0.061 0.000 1.207 77 E HN 0.548 nan 8.360 nan 0.000 0.426 78 A N 2.077 124.869 122.820 -0.046 0.000 2.381 78 A HA 0.620 4.940 4.320 -0.000 0.000 0.299 78 A C -0.778 176.724 177.584 -0.138 0.000 1.049 78 A CA -0.580 51.371 52.037 -0.144 0.000 0.715 78 A CB 1.624 20.572 19.000 -0.087 0.000 1.222 78 A HN 0.396 nan 8.150 nan 0.000 0.428 79 T N 2.689 117.047 114.554 -0.326 0.000 2.792 79 T HA 0.644 4.994 4.350 -0.000 0.000 0.280 79 T C -0.783 173.669 174.700 -0.413 0.000 0.990 79 T CA 0.108 62.086 62.100 -0.203 0.000 0.960 79 T CB 0.171 68.968 68.868 -0.118 0.000 0.939 79 T HN 0.366 nan 8.240 nan 0.000 0.439 80 F N 0.910 120.913 119.950 0.087 0.000 2.541 80 F HA 0.787 5.314 4.527 -0.000 0.000 0.331 80 F C 0.962 176.821 175.800 0.098 0.000 1.057 80 F CA -0.759 57.298 58.000 0.094 0.000 0.975 80 F CB 1.775 40.863 39.000 0.147 0.000 1.246 80 F HN 0.664 nan 8.300 nan 0.000 0.484 81 G N 0.433 109.424 108.800 0.318 0.000 2.638 81 G HA2 0.555 4.515 3.960 -0.000 0.000 0.302 81 G HA3 0.555 4.515 3.960 -0.000 0.000 0.302 81 G C -2.429 172.767 174.900 0.494 0.000 1.365 81 G CA -0.495 44.790 45.100 0.309 0.000 0.987 81 G HN 0.410 nan 8.290 nan 0.000 0.495 82 F N 2.479 122.623 119.950 0.324 0.000 2.427 82 F HA 0.548 5.075 4.527 0.000 0.000 0.348 82 F C -0.664 175.226 175.800 0.150 0.000 1.125 82 F CA -1.291 56.845 58.000 0.227 0.000 0.989 82 F CB 1.354 40.429 39.000 0.125 0.000 1.165 82 F HN 0.498 nan 8.300 nan 0.000 0.442 83 Y N 4.795 124.761 120.300 -0.555 0.000 2.377 83 Y HA 0.212 4.762 4.550 0.000 0.000 0.330 83 Y C -0.315 175.177 175.900 -0.680 0.000 1.108 83 Y CA -0.246 57.339 58.100 -0.857 0.000 1.308 83 Y CB 0.579 38.272 38.460 -1.278 0.000 1.216 83 Y HN 0.633 nan 8.280 nan 0.000 0.518 84 D N 4.405 124.188 120.400 -1.028 0.000 2.392 84 D HA 0.176 4.816 4.640 -0.000 0.000 0.228 84 D C -0.033 175.703 176.300 -0.939 0.000 1.074 84 D CA -0.225 53.383 54.000 -0.654 0.000 0.838 84 D CB 0.391 40.981 40.800 -0.350 0.000 1.067 84 D HN 0.489 nan 8.370 nan 0.000 0.511 85 F N 2.076 121.772 119.950 -0.422 0.000 2.259 85 F HA 0.125 4.652 4.527 -0.000 0.000 0.298 85 F C 2.501 178.186 175.800 -0.191 0.000 1.088 85 F CA 0.896 58.748 58.000 -0.247 0.000 1.358 85 F CB -0.102 38.865 39.000 -0.054 0.000 1.040 85 F HN 0.580 nan 8.300 nan 0.000 0.505 86 G N 0.586 109.382 108.800 -0.007 0.000 2.422 86 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 86 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 86 G C 1.591 176.445 174.900 -0.077 0.000 1.146 86 G CA 0.773 45.859 45.100 -0.023 0.000 0.769 86 G HN 0.419 nan 8.290 nan 0.000 0.547 87 R N -0.384 120.019 120.500 -0.162 0.000 2.397 87 R HA 0.338 4.678 4.340 -0.000 0.000 0.241 87 R C 0.379 176.542 176.300 -0.228 0.000 0.914 87 R CA 0.027 56.030 56.100 -0.161 0.000 1.071 87 R CB -0.078 30.137 30.300 -0.140 0.000 1.116 87 R HN 0.131 nan 8.270 nan 0.000 0.524 88 K N 1.524 121.697 120.400 -0.379 0.000 3.148 88 K HA -0.224 4.096 4.320 -0.000 0.000 0.267 88 K C -0.979 175.367 176.600 -0.424 0.000 0.996 88 K CA 0.956 56.998 56.287 -0.410 0.000 0.737 88 K CB -1.348 31.108 32.500 -0.073 0.000 1.308 88 K HN 0.527 nan 8.250 nan 0.000 0.470 89 Q N -0.396 118.992 119.800 -0.686 0.000 2.389 89 Q HA 0.488 4.828 4.340 -0.000 0.000 0.277 89 Q C -0.730 174.953 176.000 -0.529 0.000 1.082 89 Q CA -0.972 54.604 55.803 -0.379 0.000 0.810 89 Q CB 1.291 29.922 28.738 -0.179 0.000 1.374 89 Q HN 0.091 nan 8.270 nan 0.000 0.422 90 F N 1.158 121.062 119.950 -0.078 0.000 2.456 90 F HA 0.101 4.628 4.527 -0.000 0.000 0.358 90 F C 0.609 176.400 175.800 -0.015 0.000 1.095 90 F CA -0.193 57.795 58.000 -0.019 0.000 1.216 90 F CB 0.575 39.605 39.000 0.049 0.000 1.125 90 F HN 0.427 nan 8.300 nan 0.000 0.549 91 D N 5.545 126.058 120.400 0.189 0.000 2.325 91 D HA 0.242 4.882 4.640 -0.000 0.000 0.251 91 D C -2.538 173.883 176.300 0.202 0.000 1.196 91 D CA -1.694 52.398 54.000 0.153 0.000 0.866 91 D CB 0.777 41.662 40.800 0.142 0.000 1.101 91 D HN 0.089 nan 8.370 nan 0.000 0.476 92 P HA 0.387 nan 4.420 nan 0.000 0.285 92 P C -1.329 176.030 177.300 0.099 0.000 1.280 92 P CA -0.889 62.291 63.100 0.133 0.000 0.862 92 P CB 1.516 33.264 31.700 0.081 0.000 1.153 93 K N -0.034 120.439 120.400 0.121 0.000 2.535 93 K HA 0.502 4.822 4.320 -0.000 0.000 0.251 93 K C -1.367 175.263 176.600 0.050 0.000 0.942 93 K CA -0.330 55.983 56.287 0.043 0.000 0.798 93 K CB 1.571 34.099 32.500 0.046 0.000 1.267 93 K HN 0.305 nan 8.250 nan 0.000 0.434 94 T N 3.221 117.711 114.554 -0.107 0.000 2.797 94 T HA 0.425 4.775 4.350 -0.000 0.000 0.279 94 T C -1.324 173.229 174.700 -0.246 0.000 0.991 94 T CA -0.340 61.717 62.100 -0.071 0.000 0.979 94 T CB 0.310 69.144 68.868 -0.057 0.000 0.943 94 T HN 0.309 nan 8.240 nan 0.000 0.444 95 Y N 1.655 122.002 120.300 0.078 0.000 2.409 95 Y HA 0.606 5.156 4.550 0.000 0.000 0.339 95 Y C 0.841 176.735 175.900 -0.010 0.000 1.033 95 Y CA -1.123 57.006 58.100 0.048 0.000 1.094 95 Y CB 1.422 39.940 38.460 0.097 0.000 1.210 95 Y HN 0.339 nan 8.280 nan 0.000 0.456 96 R N 1.620 122.180 120.500 0.101 0.000 2.637 96 R HA 0.353 4.693 4.340 -0.000 0.000 0.291 96 R C -0.797 175.491 176.300 -0.020 0.000 0.963 96 R CA -1.134 54.974 56.100 0.013 0.000 0.901 96 R CB 1.075 31.375 30.300 0.000 0.000 1.160 96 R HN 0.710 nan 8.270 nan 0.000 0.457 97 N N 0.304 118.931 118.700 -0.121 0.000 2.671 97 N HA -0.140 4.600 4.740 -0.000 0.000 0.261 97 N C -0.941 174.459 175.510 -0.183 0.000 1.053 97 N CA 0.987 53.931 53.050 -0.177 0.000 0.732 97 N CB -0.996 37.539 38.487 0.081 0.000 0.887 97 N HN 0.435 nan 8.380 nan 0.000 0.546 98 V N -2.297 117.360 119.914 -0.429 0.000 2.680 98 V HA 0.630 4.750 4.120 -0.000 0.000 0.309 98 V C 0.728 176.691 176.094 -0.218 0.000 1.052 98 V CA -1.083 61.105 62.300 -0.188 0.000 0.908 98 V CB 2.787 34.562 31.823 -0.080 0.000 1.001 98 V HN 0.014 nan 8.190 nan 0.000 0.431 105 G N 1.143 109.363 108.800 -0.967 0.000 2.489 105 G HA2 0.770 4.730 3.960 -0.000 0.000 0.305 105 G HA3 0.770 4.730 3.960 -0.000 0.000 0.305 105 G C -1.435 172.714 174.900 -1.251 0.000 1.311 105 G CA -0.118 44.260 45.100 -1.204 0.000 0.813 105 G HN 1.302 nan 8.290 nan 0.000 0.480 106 S N -1.284 114.016 115.700 -0.667 0.000 2.569 106 S HA 0.781 5.251 4.470 -0.000 0.000 0.280 106 S C -0.967 173.708 174.600 0.126 0.000 1.111 106 S CA -0.786 57.299 58.200 -0.191 0.000 0.887 106 S CB 1.868 65.031 63.200 -0.062 0.000 1.095 106 S HN 0.716 nan 8.310 nan 0.000 0.476 107 I N 1.906 122.567 120.570 0.153 0.000 2.354 107 I HA 0.741 4.911 4.170 -0.000 0.000 0.292 107 I C 0.372 176.478 176.117 -0.019 0.000 0.989 107 I CA -0.444 60.877 61.300 0.034 0.000 1.188 107 I CB 1.245 39.243 38.000 -0.004 0.000 1.342 107 I HN 1.026 nan 8.210 nan 0.000 0.457 108 A N 5.566 128.294 122.820 -0.154 0.000 2.733 108 A HA 0.849 5.169 4.320 -0.000 0.000 0.299 108 A C -2.308 174.996 177.584 -0.466 0.000 1.252 108 A CA -0.535 51.443 52.037 -0.099 0.000 0.677 108 A CB 0.989 20.048 19.000 0.099 0.000 1.361 108 A HN 0.645 nan 8.150 nan 0.000 0.528 109 W N -0.425 120.916 121.300 0.069 0.000 2.950 109 W HA 0.749 5.409 4.660 0.000 0.000 0.340 109 W C -0.166 176.387 176.519 0.057 0.000 1.139 109 W CA -0.282 57.096 57.345 0.056 0.000 1.188 109 W CB 1.954 31.447 29.460 0.055 0.000 1.426 109 W HN 0.704 nan 8.180 nan 0.000 0.531 110 K N 1.372 121.925 120.400 0.256 0.000 2.565 110 K HA 0.195 4.515 4.320 -0.000 0.000 0.251 110 K C -0.322 176.377 176.600 0.165 0.000 0.956 110 K CA -0.385 56.008 56.287 0.176 0.000 0.809 110 K CB 1.147 33.706 32.500 0.098 0.000 1.267 110 K HN 0.702 nan 8.250 nan 0.000 0.438 111 E N 2.222 122.509 120.200 0.144 0.000 2.586 111 E HA -0.282 4.068 4.350 -0.000 0.000 0.259 111 E C 0.462 177.138 176.600 0.128 0.000 1.107 111 E CA 0.813 57.280 56.400 0.111 0.000 0.754 111 E CB -1.408 28.343 29.700 0.085 0.000 1.335 111 E HN 1.158 nan 8.360 nan 0.000 0.411 112 G N -0.250 108.656 108.800 0.176 0.000 2.176 112 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.253 112 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.253 112 G C 0.162 175.266 174.900 0.339 0.000 0.979 112 G CA 0.810 46.021 45.100 0.185 0.000 0.641 112 G HN 0.252 nan 8.290 nan 0.000 0.530 113 K N 0.899 121.508 120.400 0.348 0.000 2.208 113 K HA 0.546 4.866 4.320 -0.000 0.000 0.247 113 K C -2.731 173.962 176.600 0.156 0.000 0.953 113 K CA -2.258 54.195 56.287 0.277 0.000 0.837 113 K CB 2.246 34.814 32.500 0.114 0.000 1.131 113 K HN -0.060 nan 8.250 nan 0.000 0.431 114 P HA -0.025 nan 4.420 nan 0.000 0.268 114 P C -0.765 176.323 177.300 -0.352 0.000 1.205 114 P CA -0.142 62.522 63.100 -0.726 0.000 0.771 114 P CB 0.717 31.999 31.700 -0.698 0.000 0.858 115 S N 3.554 119.036 115.700 -0.364 0.000 2.664 115 S HA 0.413 4.883 4.470 -0.000 0.000 0.262 115 S C -0.522 174.002 174.600 -0.126 0.000 1.229 115 S CA -0.705 57.396 58.200 -0.164 0.000 1.151 115 S CB -0.457 62.696 63.200 -0.078 0.000 1.054 115 S HN 0.100 nan 8.310 nan 0.000 0.483 116 I N 4.738 125.257 120.570 -0.085 0.000 2.365 116 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 116 I C 0.565 176.732 176.117 0.085 0.000 1.004 116 I CA -0.317 60.988 61.300 0.009 0.000 1.311 116 I CB 0.852 38.839 38.000 -0.020 0.000 1.401 116 I HN 0.742 nan 8.210 nan 0.000 0.491 117 H N 5.520 124.581 119.070 -0.016 0.000 2.708 117 H HA 0.704 5.260 4.556 -0.000 0.000 0.320 117 H C -1.263 174.001 175.328 -0.106 0.000 0.991 117 H CA -0.641 55.363 56.048 -0.073 0.000 1.243 117 H CB 1.270 30.986 29.762 -0.077 0.000 1.446 117 H HN 0.790 nan 8.280 nan 0.000 0.502 118 A N 5.316 128.112 122.820 -0.039 0.000 2.449 118 A HA 0.433 4.753 4.320 -0.000 0.000 0.302 118 A C -1.521 176.087 177.584 0.041 0.000 1.048 118 A CA -0.611 51.383 52.037 -0.072 0.000 0.708 118 A CB 1.387 20.471 19.000 0.141 0.000 1.274 118 A HN 0.902 nan 8.150 nan 0.000 0.410 119 H N -0.225 118.754 119.070 -0.152 0.000 2.670 119 H HA 0.726 5.282 4.556 0.000 0.000 0.361 119 H C 0.267 175.638 175.328 0.070 0.000 1.169 119 H CA -0.630 55.409 56.048 -0.015 0.000 1.198 119 H CB 2.442 32.191 29.762 -0.023 0.000 1.700 119 H HN 0.964 nan 8.280 nan 0.000 0.542 120 G N -0.096 108.893 108.800 0.316 0.000 2.684 120 G HA2 0.443 4.403 3.960 -0.000 0.000 0.290 120 G HA3 0.443 4.403 3.960 -0.000 0.000 0.290 120 G C -1.366 173.641 174.900 0.179 0.000 1.425 120 G CA -0.566 44.697 45.100 0.272 0.000 0.822 120 G HN 0.476 nan 8.290 nan 0.000 0.482 121 T N 0.294 114.902 114.554 0.091 0.000 2.881 121 T HA 0.614 4.964 4.350 -0.000 0.000 0.291 121 T C -0.166 174.525 174.700 -0.015 0.000 0.990 121 T CA -0.444 61.637 62.100 -0.031 0.000 0.976 121 T CB 1.272 70.130 68.868 -0.016 0.000 0.970 121 T HN 1.284 nan 8.240 nan 0.000 0.438 122 V N 0.802 120.650 119.914 -0.111 0.000 2.864 122 V HA 1.033 5.153 4.120 -0.000 0.000 0.314 122 V C -0.255 175.748 176.094 -0.151 0.000 1.073 122 V CA -0.886 61.357 62.300 -0.094 0.000 0.956 122 V CB 1.814 33.597 31.823 -0.067 0.000 1.023 122 V HN 1.003 nan 8.190 nan 0.000 0.435 123 T N -0.171 114.333 114.554 -0.083 0.000 2.883 123 T HA 0.769 5.119 4.350 -0.000 0.000 0.301 123 T C -0.967 173.687 174.700 -0.078 0.000 1.158 123 T CA -0.222 61.833 62.100 -0.075 0.000 1.007 123 T CB 2.221 71.085 68.868 -0.006 0.000 1.186 123 T HN 1.133 nan 8.240 nan 0.000 0.499 124 D N 0.136 120.463 120.400 -0.121 0.000 2.726 124 D HA 0.434 5.074 4.640 -0.000 0.000 0.241 124 D C 1.580 177.666 176.300 -0.357 0.000 1.150 124 D CA -0.201 53.717 54.000 -0.137 0.000 1.089 124 D CB 0.030 40.800 40.800 -0.051 0.000 1.260 124 D HN 0.779 nan 8.370 nan 0.000 0.637 125 G N -1.439 107.184 108.800 -0.295 0.000 2.679 125 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.212 125 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.212 125 G C 1.202 175.860 174.900 -0.404 0.000 1.137 125 G CA 1.337 46.174 45.100 -0.437 0.000 0.787 125 G HN 0.662 nan 8.290 nan 0.000 0.534 126 T N -3.243 111.175 114.554 -0.226 0.000 3.081 126 T HA 0.139 4.489 4.350 -0.000 0.000 0.255 126 T C 1.430 176.222 174.700 0.153 0.000 1.113 126 T CA 0.509 62.606 62.100 -0.005 0.000 1.082 126 T CB -0.475 68.409 68.868 0.027 0.000 0.939 126 T HN 0.448 nan 8.240 nan 0.000 0.506 127 F N 0.158 120.119 119.950 0.018 0.000 2.825 127 F HA -0.203 4.324 4.527 -0.000 0.000 0.358 127 F C 0.537 176.334 175.800 -0.005 0.000 0.639 127 F CA 0.367 58.372 58.000 0.009 0.000 1.153 127 F CB -2.383 36.623 39.000 0.009 0.000 1.610 127 F HN 0.316 nan 8.300 nan 0.000 0.305 128 Q N 0.701 120.557 119.800 0.093 0.000 2.314 128 Q HA 0.492 4.832 4.340 -0.000 0.000 0.258 128 Q C 0.864 176.853 176.000 -0.018 0.000 0.954 128 Q CA 0.335 56.164 55.803 0.043 0.000 0.890 128 Q CB 1.083 29.837 28.738 0.027 0.000 1.210 128 Q HN 0.330 nan 8.270 nan 0.000 0.410 129 G N 0.529 109.309 108.800 -0.034 0.000 2.420 129 G HA2 0.616 4.576 3.960 -0.000 0.000 0.284 129 G HA3 0.616 4.576 3.960 -0.000 0.000 0.284 129 G C -1.117 173.681 174.900 -0.171 0.000 1.177 129 G CA -0.154 44.889 45.100 -0.096 0.000 0.841 129 G HN 0.650 nan 8.290 nan 0.000 0.527 130 A N 0.135 122.772 122.820 -0.306 0.000 2.594 130 A HA 1.048 5.368 4.320 -0.000 0.000 0.291 130 A C 0.226 177.424 177.584 -0.643 0.000 1.105 130 A CA 0.226 51.994 52.037 -0.449 0.000 0.694 130 A CB 1.532 20.137 19.000 -0.658 0.000 1.291 130 A HN 2.383 nan 8.150 nan 0.000 0.410 131 G N -1.380 106.934 108.800 -0.811 0.000 2.439 131 G HA2 0.716 4.676 3.960 -0.000 0.000 0.186 131 G HA3 0.716 4.676 3.960 -0.000 0.000 0.186 131 G C 0.504 174.932 174.900 -0.788 0.000 1.260 131 G CA 1.156 45.412 45.100 -1.406 0.000 1.020 131 G HN 2.877 nan 8.290 nan 0.000 0.470 132 G N -1.133 107.456 108.800 -0.351 0.000 2.250 132 G HA2 0.397 4.357 3.960 -0.000 0.000 0.196 132 G HA3 0.397 4.357 3.960 -0.000 0.000 0.196 132 G C -0.361 174.567 174.900 0.047 0.000 1.308 132 G CA 0.641 45.694 45.100 -0.078 0.000 1.207 132 G HN 2.000 nan 8.290 nan 0.000 0.505 133 H N 0.711 119.720 119.070 -0.102 0.000 2.899 133 H HA 0.583 5.139 4.556 -0.000 0.000 0.303 133 H C 0.666 176.068 175.328 0.123 0.000 1.042 133 H CA -0.313 55.696 56.048 -0.065 0.000 1.479 133 H CB 0.239 30.014 29.762 0.020 0.000 1.493 133 H HN 0.471 nan 8.280 nan 0.000 0.534 134 L N 6.917 128.049 121.223 -0.152 0.000 2.331 134 L HA 0.041 4.381 4.340 -0.000 0.000 0.278 134 L C 0.849 177.549 176.870 -0.282 0.000 1.106 134 L CA -0.151 54.522 54.840 -0.278 0.000 0.824 134 L CB 0.912 42.816 42.059 -0.259 0.000 1.142 134 L HN 0.778 nan 8.230 nan 0.000 0.443 135 L N 2.733 123.808 121.223 -0.248 0.000 2.357 135 L HA 0.378 4.718 4.340 -0.000 0.000 0.211 135 L C 0.879 177.635 176.870 -0.189 0.000 1.075 135 L CA 0.186 54.901 54.840 -0.208 0.000 0.830 135 L CB 0.065 42.010 42.059 -0.190 0.000 0.996 135 L HN 0.760 nan 8.230 nan 0.000 0.467 136 G N 0.406 109.071 108.800 -0.226 0.000 2.519 136 G HA2 0.543 4.503 3.960 -0.000 0.000 0.292 136 G HA3 0.543 4.503 3.960 -0.000 0.000 0.292 136 G C -1.897 172.874 174.900 -0.216 0.000 1.507 136 G CA -0.491 44.498 45.100 -0.185 0.000 0.806 136 G HN 0.017 nan 8.290 nan 0.000 0.523 137 L N -2.028 119.092 121.223 -0.171 0.000 2.612 137 L HA 0.930 5.270 4.340 -0.000 0.000 0.256 137 L C -1.159 175.640 176.870 -0.117 0.000 0.949 137 L CA -0.973 53.771 54.840 -0.160 0.000 0.867 137 L CB 1.899 43.846 42.059 -0.187 0.000 1.417 137 L HN 0.527 nan 8.230 nan 0.000 0.414 138 T N 1.217 115.711 114.554 -0.101 0.000 2.841 138 T HA 0.503 4.853 4.350 -0.000 0.000 0.285 138 T C -0.196 174.464 174.700 -0.066 0.000 0.991 138 T CA -0.477 61.578 62.100 -0.075 0.000 0.966 138 T CB 2.097 70.929 68.868 -0.060 0.000 0.962 138 T HN 0.485 nan 8.240 nan 0.000 0.438 139 V N 3.375 123.267 119.914 -0.038 0.000 2.673 139 V HA 0.407 4.527 4.120 -0.000 0.000 0.303 139 V C 1.262 177.382 176.094 0.044 0.000 1.046 139 V CA 0.359 62.660 62.300 0.002 0.000 1.126 139 V CB 0.718 32.558 31.823 0.028 0.000 0.934 139 V HN 1.064 nan 8.190 nan 0.000 0.487 140 G N 3.005 111.849 108.800 0.073 0.000 2.882 140 G HA2 0.338 4.298 3.960 -0.000 0.000 0.164 140 G HA3 0.338 4.298 3.960 -0.000 0.000 0.164 140 G C 0.462 175.535 174.900 0.288 0.000 1.429 140 G CA 0.302 45.498 45.100 0.160 0.000 1.059 140 G HN 0.775 nan 8.290 nan 0.000 0.581 141 T N -1.591 113.181 114.554 0.362 0.000 3.781 141 T HA 0.562 4.912 4.350 -0.000 0.000 0.286 141 T C 0.496 175.281 174.700 0.142 0.000 1.277 141 T CA 0.326 62.531 62.100 0.176 0.000 1.136 141 T CB -0.110 68.800 68.868 0.069 0.000 1.202 141 T HN 1.296 nan 8.240 nan 0.000 0.884 142 G N 1.258 110.174 108.800 0.193 0.000 2.474 142 G HA2 0.607 4.567 3.960 -0.000 0.000 0.234 142 G HA3 0.607 4.567 3.960 -0.000 0.000 0.234 142 G C -0.964 174.028 174.900 0.154 0.000 1.204 142 G CA -0.245 44.949 45.100 0.157 0.000 0.939 142 G HN 1.143 nan 8.290 nan 0.000 0.491 143 S N -2.563 113.219 115.700 0.138 0.000 2.705 143 S HA 0.702 5.172 4.470 -0.000 0.000 0.280 143 S C -1.396 173.253 174.600 0.082 0.000 1.174 143 S CA -0.296 57.961 58.200 0.094 0.000 0.823 143 S CB 1.528 64.769 63.200 0.068 0.000 1.162 143 S HN 2.007 nan 8.310 nan 0.000 0.487 144 C N 1.075 120.403 119.300 0.047 0.000 2.432 144 C HA 0.643 5.103 4.460 -0.000 0.000 0.334 144 C C -1.020 173.983 174.990 0.021 0.000 1.155 144 C CA -0.150 58.887 59.018 0.032 0.000 1.335 144 C CB -0.003 27.740 27.740 0.004 0.000 1.964 144 C HN 0.938 nan 8.230 nan 0.000 0.444 145 E N 5.006 125.225 120.200 0.032 0.000 2.174 145 E HA 0.600 4.950 4.350 -0.000 0.000 0.282 145 E C -0.829 175.788 176.600 0.029 0.000 0.992 145 E CA -0.118 56.301 56.400 0.032 0.000 0.803 145 E CB 1.366 31.090 29.700 0.040 0.000 1.090 145 E HN 0.649 nan 8.360 nan 0.000 0.396 146 I N 2.185 122.766 120.570 0.018 0.000 2.478 146 I HA 0.212 4.382 4.170 -0.000 0.000 0.287 146 I C -0.459 175.683 176.117 0.042 0.000 1.042 146 I CA -0.677 60.631 61.300 0.014 0.000 1.067 146 I CB 2.211 40.159 38.000 -0.086 0.000 1.233 146 I HN 0.327 nan 8.210 nan 0.000 0.431 147 T N 5.679 120.280 114.554 0.079 0.000 2.753 147 T HA 0.441 4.791 4.350 -0.000 0.000 0.297 147 T C -0.160 174.606 174.700 0.110 0.000 0.981 147 T CA -0.409 61.740 62.100 0.082 0.000 0.956 147 T CB 1.143 70.053 68.868 0.069 0.000 0.936 147 T HN 0.190 nan 8.240 nan 0.000 0.463 148 V N 4.239 124.210 119.914 0.095 0.000 2.384 148 V HA 0.415 4.535 4.120 -0.000 0.000 0.287 148 V C 0.346 176.453 176.094 0.021 0.000 1.020 148 V CA -0.778 61.583 62.300 0.100 0.000 0.850 148 V CB 1.724 33.614 31.823 0.112 0.000 0.987 148 V HN 0.878 nan 8.190 nan 0.000 0.436 149 T N 4.741 119.263 114.554 -0.053 0.000 2.743 149 T HA 0.488 4.838 4.350 -0.000 0.000 0.292 149 T C -0.168 174.267 174.700 -0.442 0.000 0.972 149 T CA -0.278 61.719 62.100 -0.172 0.000 0.967 149 T CB 1.264 70.067 68.868 -0.109 0.000 0.926 149 T HN 0.343 nan 8.240 nan 0.000 0.459 150 V N 4.803 124.517 119.914 -0.334 0.000 2.439 150 V HA 0.438 4.558 4.120 -0.000 0.000 0.282 150 V C -0.823 175.111 176.094 -0.265 0.000 1.039 150 V CA -0.795 61.322 62.300 -0.305 0.000 0.913 150 V CB 0.582 32.361 31.823 -0.074 0.000 0.983 150 V HN 0.706 nan 8.190 nan 0.000 0.460 151 Y N 5.641 125.991 120.300 0.084 0.000 2.457 151 Y HA 0.471 5.021 4.550 -0.000 0.000 0.333 151 Y C -1.432 174.515 175.900 0.078 0.000 1.119 151 Y CA -2.761 55.380 58.100 0.069 0.000 1.143 151 Y CB 0.892 39.394 38.460 0.070 0.000 1.230 151 Y HN 0.383 nan 8.280 nan 0.000 0.469 152 P HA -0.032 nan 4.420 nan 0.000 0.231 152 P C -0.617 176.761 177.300 0.130 0.000 1.168 152 P CA 0.670 63.856 63.100 0.143 0.000 0.779 152 P CB 0.542 32.302 31.700 0.100 0.000 0.844 153 Q N 0.793 120.684 119.800 0.152 0.000 2.279 153 Q HA 0.274 4.614 4.340 -0.000 0.000 0.256 153 Q C 0.185 176.274 176.000 0.149 0.000 0.937 153 Q CA -0.203 55.671 55.803 0.118 0.000 0.933 153 Q CB 0.562 29.356 28.738 0.093 0.000 1.189 153 Q HN -0.118 nan 8.270 nan 0.000 0.417 154 R N 2.961 123.522 120.500 0.102 0.000 2.351 154 R HA 0.253 4.593 4.340 -0.000 0.000 0.318 154 R C -1.336 175.051 176.300 0.145 0.000 1.055 154 R CA 0.320 56.482 56.100 0.103 0.000 0.968 154 R CB -0.060 30.227 30.300 -0.021 0.000 0.974 154 R HN 0.639 nan 8.270 nan 0.000 0.439 155 L N 3.618 124.995 121.223 0.256 0.000 2.346 155 L HA 0.503 4.843 4.340 -0.000 0.000 0.274 155 L C -0.410 176.643 176.870 0.305 0.000 1.007 155 L CA -0.974 54.010 54.840 0.240 0.000 0.818 155 L CB 2.200 44.394 42.059 0.224 0.000 1.284 155 L HN 0.582 nan 8.230 nan 0.000 0.424 156 D N 2.180 122.724 120.400 0.240 0.000 2.256 156 D HA 0.386 5.026 4.640 -0.000 0.000 0.246 156 D C -0.438 176.018 176.300 0.259 0.000 1.042 156 D CA -0.569 53.582 54.000 0.252 0.000 0.841 156 D CB 2.308 43.230 40.800 0.204 0.000 1.223 156 D HN 0.322 nan 8.370 nan 0.000 0.470 157 R N 1.175 121.799 120.500 0.206 0.000 2.500 157 R HA 0.543 4.883 4.340 -0.000 0.000 0.275 157 R C -0.308 176.113 176.300 0.201 0.000 1.051 157 R CA -0.533 55.653 56.100 0.143 0.000 1.088 157 R CB 0.913 31.223 30.300 0.017 0.000 1.063 157 R HN 0.391 nan 8.270 nan 0.000 0.511 158 F N -2.220 117.744 119.950 0.024 0.000 2.626 158 F HA 0.452 4.979 4.527 0.000 0.000 0.311 158 F C -0.927 174.877 175.800 0.007 0.000 1.088 158 F CA -1.512 56.500 58.000 0.021 0.000 0.949 158 F CB 0.622 39.637 39.000 0.024 0.000 1.322 158 F HN 0.055 nan 8.300 nan 0.000 0.461 159 V N 2.167 122.082 119.914 0.001 0.000 2.439 159 V HA 0.124 4.244 4.120 -0.000 0.000 0.271 159 V C -0.345 175.762 176.094 0.021 0.000 1.040 159 V CA -0.091 62.162 62.300 -0.078 0.000 1.002 159 V CB 0.496 32.328 31.823 0.015 0.000 1.000 159 V HN 0.747 nan 8.190 nan 0.000 0.477 160 D N 8.451 128.750 120.400 -0.168 0.000 2.339 160 D HA 0.183 4.823 4.640 -0.000 0.000 0.256 160 D C -1.187 175.152 176.300 0.065 0.000 1.214 160 D CA -2.109 51.918 54.000 0.045 0.000 0.877 160 D CB 1.777 42.540 40.800 -0.062 0.000 1.111 160 D HN 0.254 nan 8.370 nan 0.000 0.478 161 P HA -0.070 nan 4.420 nan 0.000 0.229 161 P C 0.793 178.118 177.300 0.042 0.000 1.160 161 P CA 0.437 63.580 63.100 0.071 0.000 0.777 161 P CB 0.429 32.175 31.700 0.077 0.000 0.814 162 E N 0.087 120.310 120.200 0.039 0.000 2.208 162 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 162 E C 1.996 178.580 176.600 -0.025 0.000 0.988 162 E CA 1.235 57.641 56.400 0.009 0.000 0.828 162 E CB -0.782 28.927 29.700 0.015 0.000 0.763 162 E HN 0.609 nan 8.360 nan 0.000 0.478 163 I N -3.937 116.617 120.570 -0.027 0.000 4.526 163 I HA 0.270 4.440 4.170 -0.000 0.000 0.330 163 I C 0.164 176.286 176.117 0.009 0.000 1.323 163 I CA -0.310 60.944 61.300 -0.077 0.000 1.218 163 I CB 0.465 38.410 38.000 -0.092 0.000 1.233 163 I HN -0.136 nan 8.210 nan 0.000 0.430 164 Q N 1.081 120.913 119.800 0.053 0.000 2.487 164 Q HA -0.161 4.179 4.340 -0.000 0.000 0.279 164 Q C 0.032 176.102 176.000 0.115 0.000 1.228 164 Q CA 0.915 56.783 55.803 0.109 0.000 0.873 164 Q CB -1.961 26.884 28.738 0.179 0.000 1.260 164 Q HN 0.805 nan 8.270 nan 0.000 0.471 165 A N 0.337 123.167 122.820 0.016 0.000 2.454 165 A HA 0.657 4.977 4.320 -0.000 0.000 0.302 165 A C -0.334 177.126 177.584 -0.206 0.000 1.079 165 A CA -0.729 51.242 52.037 -0.110 0.000 0.731 165 A CB 0.951 19.936 19.000 -0.025 0.000 1.299 165 A HN 0.262 nan 8.150 nan 0.000 0.413 166 N N -0.291 118.255 118.700 -0.257 0.000 2.483 166 N HA 0.433 5.173 4.740 -0.000 0.000 0.264 166 N C -0.761 174.527 175.510 -0.370 0.000 1.197 166 N CA 0.304 53.169 53.050 -0.308 0.000 0.927 166 N CB 0.970 39.314 38.487 -0.237 0.000 1.065 166 N HN 0.381 nan 8.380 nan 0.000 0.461 167 V N 2.385 121.959 119.914 -0.565 0.000 2.876 167 V HA 0.283 4.403 4.120 -0.000 0.000 0.312 167 V C -0.496 175.391 176.094 -0.346 0.000 1.085 167 V CA -0.936 61.081 62.300 -0.471 0.000 0.945 167 V CB 2.024 33.508 31.823 -0.566 0.000 1.017 167 V HN 0.429 nan 8.190 nan 0.000 0.428 168 L N 3.341 124.526 121.223 -0.063 0.000 2.410 168 L HA 0.629 4.969 4.340 -0.000 0.000 0.273 168 L C 0.720 177.745 176.870 0.258 0.000 1.144 168 L CA 0.571 55.470 54.840 0.097 0.000 0.863 168 L CB 0.635 42.753 42.059 0.098 0.000 1.140 168 L HN 0.794 nan 8.230 nan 0.000 0.463 169 G N 6.631 115.653 108.800 0.370 0.000 2.404 169 G HA2 0.458 4.418 3.960 -0.000 0.000 0.316 169 G HA3 0.458 4.418 3.960 -0.000 0.000 0.316 169 G C -0.175 174.825 174.900 0.166 0.000 1.074 169 G CA -0.621 44.701 45.100 0.371 0.000 0.989 169 G HN 0.651 nan 8.290 nan 0.000 0.430 170 L N 2.586 123.880 121.223 0.118 0.000 2.468 170 L HA 0.263 4.603 4.340 -0.000 0.000 0.253 170 L C -1.384 175.502 176.870 0.028 0.000 1.237 170 L CA -1.425 53.452 54.840 0.061 0.000 0.823 170 L CB 0.231 42.314 42.059 0.040 0.000 1.124 170 L HN 0.322 nan 8.230 nan 0.000 0.504 171 P HA 0.000 nan 4.420 nan 0.000 0.216 171 P CA 0.000 63.101 63.100 0.001 0.000 0.800 171 P CB 0.000 31.702 31.700 0.004 0.000 0.726