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 1kyn_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGRESRPH SRPYMAYLQI PAGQSRcGGF LVREDFVLTA AHcWGSXNIN DATA SEQUENCE VTLGAHNIQR RENTQQHITA RRAIRHPQYN QRTIQNDIML LQLSRRVRRN DATA SEQUENCE RNVNPVALPR AQEGLRPGTL cTVAGWGRVS MRRXXGTDTL REVQLRVQRD DATA SEQUENCE RQcLRIFGSY DPRRQIcVDR REKAAFKGDS GGPLLcNNVX XXXAHGIVSY DATA SEQUENCE GKSSGVXXPP EVFTRVSSFL PWIRTTMR 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.173 176.117 0.094 0.000 1.063 16 I CA 0.000 61.373 61.300 0.121 0.000 1.566 16 I CB 0.000 38.038 38.000 0.064 0.000 1.214 17 I N 4.899 125.516 120.570 0.079 0.000 2.441 17 I HA 0.419 4.590 4.170 0.002 0.000 0.287 17 I C 1.497 177.618 176.117 0.007 0.000 1.049 17 I CA 0.521 61.829 61.300 0.013 0.000 1.381 17 I CB 1.116 39.066 38.000 -0.083 0.000 1.409 17 I HN 0.882 nan 8.210 nan 0.000 0.523 18 G N 4.092 112.893 108.800 0.002 0.000 2.189 18 G HA2 -0.221 3.740 3.960 0.002 0.000 0.267 18 G HA3 -0.221 3.740 3.960 0.002 0.000 0.267 18 G C 0.602 175.507 174.900 0.008 0.000 0.975 18 G CA 0.122 45.222 45.100 0.001 0.000 0.644 18 G HN 0.991 nan 8.290 nan 0.000 0.537 19 G N -0.887 107.923 108.800 0.015 0.000 2.621 19 G HA2 0.597 4.558 3.960 0.002 0.000 0.271 19 G HA3 0.597 4.558 3.960 0.002 0.000 0.271 19 G C 0.049 174.953 174.900 0.006 0.000 1.236 19 G CA -0.515 44.592 45.100 0.012 0.000 0.958 19 G HN 0.486 nan 8.290 nan 0.000 0.512 20 R N -0.613 119.888 120.500 0.001 0.000 2.750 20 R HA 0.243 4.584 4.340 0.002 0.000 0.281 20 R C -0.481 175.816 176.300 -0.004 0.000 0.972 20 R CA -0.727 55.374 56.100 0.001 0.000 0.912 20 R CB 2.304 32.605 30.300 0.002 0.000 1.187 20 R HN 0.718 nan 8.270 nan 0.000 0.464 21 E N 1.256 121.460 120.200 0.006 0.000 2.502 21 E HA -0.011 4.340 4.350 0.002 0.000 0.261 21 E C -0.672 175.945 176.600 0.029 0.000 0.974 21 E CA 0.320 56.734 56.400 0.023 0.000 0.936 21 E CB 0.653 30.390 29.700 0.061 0.000 0.926 21 E HN 0.401 nan 8.360 nan 0.000 0.459 22 S N 3.449 119.169 115.700 0.034 0.000 2.592 22 S HA 0.135 4.606 4.470 0.002 0.000 0.271 22 S C 0.212 174.774 174.600 -0.064 0.000 1.326 22 S CA -0.626 57.564 58.200 -0.018 0.000 1.024 22 S CB 1.010 64.169 63.200 -0.068 0.000 0.921 22 S HN 0.525 nan 8.310 nan 0.000 0.527 23 R N 2.018 122.457 120.500 -0.103 0.000 2.421 23 R HA 0.111 4.452 4.340 0.002 0.000 0.305 23 R C -2.606 173.523 176.300 -0.285 0.000 1.039 23 R CA -1.439 54.572 56.100 -0.149 0.000 1.003 23 R CB -0.229 30.024 30.300 -0.078 0.000 0.959 23 R HN 0.272 nan 8.270 nan 0.000 0.427 24 P HA -0.131 nan 4.420 nan 0.000 0.255 24 P C -1.019 176.230 177.300 -0.085 0.000 1.141 24 P CA 1.078 63.804 63.100 -0.623 0.000 0.767 24 P CB 0.062 31.601 31.700 -0.267 0.000 0.726 25 H N 0.225 119.189 119.070 -0.176 0.000 2.958 25 H HA -0.177 4.380 4.556 0.001 0.000 0.274 25 H C 1.240 176.507 175.328 -0.102 0.000 1.184 25 H CA 1.108 57.108 56.048 -0.081 0.000 1.143 25 H CB -2.377 27.354 29.762 -0.051 0.000 1.297 25 H HN 0.478 nan 8.280 nan 0.000 0.356 26 S N -0.018 115.648 115.700 -0.057 0.000 2.489 26 S HA -0.004 4.467 4.470 0.002 0.000 0.228 26 S C 0.972 175.501 174.600 -0.117 0.000 0.995 26 S CA 0.281 58.445 58.200 -0.060 0.000 0.934 26 S CB 0.394 63.556 63.200 -0.065 0.000 0.771 26 S HN 0.462 nan 8.310 nan 0.000 0.522 27 R N 1.487 121.855 120.500 -0.220 0.000 2.494 27 R HA 0.297 4.638 4.340 0.002 0.000 0.284 27 R C -2.467 173.508 176.300 -0.542 0.000 1.525 27 R CA -1.769 53.996 56.100 -0.558 0.000 1.460 27 R CB 1.021 31.015 30.300 -0.509 0.000 1.134 27 R HN 0.261 nan 8.270 nan 0.000 0.592 28 P HA -0.202 nan 4.420 nan 0.000 0.216 28 P C 1.094 178.356 177.300 -0.063 0.000 1.153 28 P CA 1.410 64.441 63.100 -0.116 0.000 0.848 28 P CB -0.066 31.635 31.700 0.001 0.000 0.787 29 Y N -2.282 118.113 120.300 0.159 0.000 2.465 29 Y HA 0.028 4.579 4.550 0.001 0.000 0.289 29 Y C 1.320 177.373 175.900 0.256 0.000 1.150 29 Y CA -0.351 57.866 58.100 0.195 0.000 1.293 29 Y CB -1.839 36.749 38.460 0.213 0.000 0.977 29 Y HN -0.174 nan 8.280 nan 0.000 0.556 30 M N 2.043 121.724 119.600 0.136 0.000 2.356 30 M HA 0.274 4.755 4.480 0.002 0.000 0.348 30 M C 0.084 176.645 176.300 0.435 0.000 1.595 30 M CA -0.611 54.908 55.300 0.365 0.000 1.095 30 M CB -0.562 32.183 32.600 0.241 0.000 1.963 30 M HN 0.400 nan 8.290 nan 0.000 0.459 31 A N 5.297 128.368 122.820 0.419 0.000 2.320 31 A HA 0.577 4.898 4.320 0.002 0.000 0.334 31 A C -1.456 176.232 177.584 0.173 0.000 1.147 31 A CA -0.571 51.617 52.037 0.251 0.000 0.820 31 A CB 0.854 19.959 19.000 0.174 0.000 1.218 31 A HN 0.707 nan 8.150 nan 0.000 0.482 32 Y N 2.602 122.792 120.300 -0.182 0.000 2.356 32 Y HA 0.513 5.064 4.550 0.001 0.000 0.334 32 Y C -0.659 175.121 175.900 -0.200 0.000 0.958 32 Y CA -0.651 57.215 58.100 -0.391 0.000 1.196 32 Y CB 0.813 38.832 38.460 -0.736 0.000 1.137 32 Y HN 0.555 nan 8.280 nan 0.000 0.485 33 L N 6.160 127.104 121.223 -0.466 0.000 2.350 33 L HA 0.343 4.684 4.340 0.002 0.000 0.275 33 L C -0.275 176.319 176.870 -0.461 0.000 1.099 33 L CA -0.243 54.395 54.840 -0.337 0.000 0.808 33 L CB 1.487 43.410 42.059 -0.227 0.000 1.149 33 L HN 0.657 nan 8.230 nan 0.000 0.442 34 Q N 3.567 123.227 119.800 -0.234 0.000 3.064 34 Q HA 0.316 4.657 4.340 0.002 0.000 0.258 34 Q C -0.883 175.036 176.000 -0.136 0.000 0.972 34 Q CA -0.705 55.000 55.803 -0.164 0.000 0.761 34 Q CB 1.132 29.846 28.738 -0.041 0.000 1.281 34 Q HN 0.471 nan 8.270 nan 0.000 0.455 35 I N 3.552 124.034 120.570 -0.146 0.000 2.692 35 I HA 0.015 4.187 4.170 0.002 0.000 0.284 35 I C -1.169 174.885 176.117 -0.105 0.000 1.159 35 I CA -0.717 60.502 61.300 -0.136 0.000 1.423 35 I CB -0.038 37.898 38.000 -0.106 0.000 1.380 35 I HN 0.483 nan 8.210 nan 0.000 0.580 36 P HA -0.359 nan 4.420 nan 0.000 0.157 36 P C -0.068 177.187 177.300 -0.075 0.000 1.003 36 P CA 2.041 65.069 63.100 -0.121 0.000 0.569 36 P CB -0.658 30.901 31.700 -0.235 0.000 0.436 37 A N -1.076 121.702 122.820 -0.069 0.000 3.005 37 A HA 0.608 4.929 4.320 0.002 0.000 0.308 37 A C 0.586 178.174 177.584 0.007 0.000 1.173 37 A CA 0.572 52.618 52.037 0.014 0.000 0.796 37 A CB 0.575 19.615 19.000 0.068 0.000 1.325 37 A HN 0.661 nan 8.150 nan 0.000 0.467 38 G N 1.170 109.974 108.800 0.006 0.000 2.598 38 G HA2 -0.050 3.911 3.960 0.002 0.000 0.244 38 G HA3 -0.050 3.911 3.960 0.002 0.000 0.244 38 G C -0.329 174.560 174.900 -0.019 0.000 1.302 38 G CA 0.358 45.459 45.100 0.001 0.000 0.903 38 G HN 1.557 nan 8.290 nan 0.000 0.575 39 Q N -1.102 118.687 119.800 -0.018 0.000 3.712 39 Q HA 0.602 4.943 4.340 0.002 0.000 0.242 39 Q C -0.640 175.344 176.000 -0.027 0.000 0.837 39 Q CA -0.029 55.758 55.803 -0.028 0.000 0.826 39 Q CB 1.363 30.088 28.738 -0.021 0.000 1.529 39 Q HN 0.558 nan 8.270 nan 0.000 0.405 40 S N 1.855 117.533 115.700 -0.037 0.000 2.756 40 S HA 0.372 4.843 4.470 0.002 0.000 0.303 40 S C -0.310 174.243 174.600 -0.079 0.000 1.135 40 S CA -0.872 57.304 58.200 -0.040 0.000 1.066 40 S CB 0.647 63.832 63.200 -0.025 0.000 1.008 40 S HN 0.579 nan 8.310 nan 0.000 0.482 41 R N 1.979 122.413 120.500 -0.111 0.000 2.767 41 R HA 0.126 4.467 4.340 0.002 0.000 0.264 41 R C -0.685 175.487 176.300 -0.214 0.000 0.987 41 R CA 0.271 56.213 56.100 -0.264 0.000 1.114 41 R CB -0.441 29.685 30.300 -0.290 0.000 0.976 41 R HN 0.522 nan 8.270 nan 0.000 0.437 42 c N 0.424 118.836 118.600 -0.313 0.000 3.241 42 c HA 0.664 5.235 4.570 0.002 0.000 0.312 42 c C 0.561 174.577 174.090 -0.123 0.000 1.350 42 c CA 0.074 56.315 56.329 -0.147 0.000 1.415 42 c CB 1.978 44.425 42.510 -0.105 0.000 1.770 42 c HN 1.029 nan 8.230 nan 0.000 0.466 43 G N -0.001 108.821 108.800 0.037 0.000 2.537 43 G HA2 0.762 4.723 3.960 0.002 0.000 0.297 43 G HA3 0.762 4.723 3.960 0.002 0.000 0.297 43 G C -0.244 174.756 174.900 0.167 0.000 1.310 43 G CA 0.206 45.410 45.100 0.172 0.000 1.027 43 G HN 1.627 nan 8.290 nan 0.000 0.505 44 G N -1.897 107.087 108.800 0.307 0.000 2.376 44 G HA2 0.553 4.514 3.960 0.002 0.000 0.302 44 G HA3 0.553 4.514 3.960 0.002 0.000 0.302 44 G C -1.210 173.984 174.900 0.491 0.000 1.586 44 G CA -0.471 44.828 45.100 0.331 0.000 0.907 44 G HN 1.363 nan 8.290 nan 0.000 0.655 45 F N -0.321 119.739 119.950 0.184 0.000 2.576 45 F HA 0.830 5.358 4.527 0.003 0.000 0.313 45 F C -0.823 175.088 175.800 0.185 0.000 1.078 45 F CA -2.358 55.785 58.000 0.238 0.000 0.921 45 F CB 1.672 40.807 39.000 0.226 0.000 1.232 45 F HN 0.444 nan 8.300 nan 0.000 0.459 46 L N 3.788 125.177 121.223 0.276 0.000 2.385 46 L HA 0.324 4.665 4.340 0.002 0.000 0.281 46 L C 0.702 177.640 176.870 0.113 0.000 1.106 46 L CA -0.026 54.898 54.840 0.139 0.000 0.856 46 L CB 0.768 42.938 42.059 0.184 0.000 1.186 46 L HN 0.753 nan 8.230 nan 0.000 0.453 47 V N 2.352 122.256 119.914 -0.017 0.000 2.825 47 V HA 0.337 4.458 4.120 0.002 0.000 0.246 47 V C 1.255 177.370 176.094 0.034 0.000 1.068 47 V CA 0.295 62.591 62.300 -0.006 0.000 1.088 47 V CB -0.560 31.193 31.823 -0.117 0.000 0.733 47 V HN 0.713 nan 8.190 nan 0.000 0.468 48 R N -0.534 120.007 120.500 0.069 0.000 3.003 48 R HA 0.420 4.761 4.340 0.002 0.000 0.251 48 R C 0.826 177.185 176.300 0.099 0.000 1.265 48 R CA -0.719 55.434 56.100 0.088 0.000 1.026 48 R CB 1.156 31.528 30.300 0.119 0.000 1.307 48 R HN -0.003 nan 8.270 nan 0.000 0.475 49 E N 1.127 121.381 120.200 0.089 0.000 2.150 49 E HA -0.119 4.232 4.350 0.002 0.000 0.193 49 E C 0.422 177.044 176.600 0.037 0.000 0.985 49 E CA 1.404 57.840 56.400 0.059 0.000 0.814 49 E CB 0.054 29.781 29.700 0.045 0.000 0.752 49 E HN 0.529 nan 8.360 nan 0.000 0.466 50 D N -1.388 119.043 120.400 0.052 0.000 2.650 50 D HA 0.082 4.723 4.640 0.002 0.000 0.265 50 D C -0.593 175.545 176.300 -0.271 0.000 1.339 50 D CA -0.384 53.563 54.000 -0.089 0.000 0.816 50 D CB -0.606 40.120 40.800 -0.123 0.000 1.091 50 D HN -0.107 nan 8.370 nan 0.000 0.483 51 F N 0.055 119.971 119.950 -0.058 0.000 2.581 51 F HA 0.456 4.984 4.527 0.001 0.000 0.311 51 F C -0.616 175.120 175.800 -0.107 0.000 1.113 51 F CA -0.898 57.050 58.000 -0.087 0.000 0.935 51 F CB 2.516 41.450 39.000 -0.109 0.000 1.232 51 F HN -0.276 nan 8.300 nan 0.000 0.445 52 V N 4.404 124.349 119.914 0.052 0.000 2.656 52 V HA 0.485 4.606 4.120 0.002 0.000 0.307 52 V C -1.168 174.843 176.094 -0.139 0.000 1.051 52 V CA -0.811 61.450 62.300 -0.065 0.000 0.893 52 V CB 2.121 33.918 31.823 -0.044 0.000 0.999 52 V HN 0.494 nan 8.190 nan 0.000 0.426 53 L N 3.904 124.868 121.223 -0.433 0.000 2.282 53 L HA 0.845 5.186 4.340 0.002 0.000 0.288 53 L C -0.032 176.683 176.870 -0.258 0.000 1.033 53 L CA 0.844 55.407 54.840 -0.461 0.000 0.807 53 L CB 1.488 43.027 42.059 -0.866 0.000 1.209 53 L HN 0.889 nan 8.230 nan 0.000 0.423 54 T N 3.192 117.715 114.554 -0.052 0.000 2.843 54 T HA 0.769 5.120 4.350 0.002 0.000 0.302 54 T C -0.758 173.905 174.700 -0.062 0.000 1.232 54 T CA -0.080 62.028 62.100 0.014 0.000 1.009 54 T CB 1.246 70.103 68.868 -0.018 0.000 1.254 54 T HN 0.881 nan 8.240 nan 0.000 0.504 55 A N 1.198 123.925 122.820 -0.156 0.000 2.555 55 A HA 0.513 4.834 4.320 0.002 0.000 0.233 55 A C 1.587 178.929 177.584 -0.403 0.000 1.060 55 A CA 0.585 52.412 52.037 -0.350 0.000 0.759 55 A CB -0.416 18.142 19.000 -0.737 0.000 0.995 55 A HN 1.319 nan 8.150 nan 0.000 0.506 56 A N 0.708 123.250 122.820 -0.463 0.000 2.239 56 A HA 0.001 4.322 4.320 0.002 0.000 0.209 56 A C 1.460 178.671 177.584 -0.621 0.000 1.171 56 A CA 1.307 52.994 52.037 -0.583 0.000 0.768 56 A CB -0.787 17.666 19.000 -0.911 0.000 0.790 56 A HN 1.045 nan 8.150 nan 0.000 0.478 57 H N -4.012 114.854 119.070 -0.340 0.000 2.575 57 H HA 0.115 4.673 4.556 0.002 0.000 0.267 57 H C 0.750 176.094 175.328 0.026 0.000 0.966 57 H CA 0.545 56.534 56.048 -0.099 0.000 1.165 57 H CB -0.346 29.450 29.762 0.056 0.000 1.433 57 H HN 0.322 nan 8.280 nan 0.000 0.544 58 c N 2.049 120.578 118.600 -0.119 0.000 2.454 58 c HA 0.088 4.659 4.570 0.002 0.000 0.321 58 c C 0.686 174.800 174.090 0.041 0.000 1.299 58 c CA -0.826 55.498 56.329 -0.008 0.000 1.683 58 c CB -2.708 39.724 42.510 -0.129 0.000 1.772 58 c HN 0.601 nan 8.230 nan 0.000 0.596 59 W N 1.060 122.314 121.300 -0.077 0.000 2.150 59 W HA 0.503 5.162 4.660 -0.001 0.000 0.341 59 W C 0.526 177.028 176.519 -0.027 0.000 1.276 59 W CA 1.225 58.536 57.345 -0.057 0.000 1.238 59 W CB 0.476 29.903 29.460 -0.055 0.000 1.128 59 W HN 0.324 nan 8.180 nan 0.000 0.581 60 G N 2.081 110.193 108.800 -1.146 0.000 2.660 60 G HA2 0.504 4.465 3.960 0.002 0.000 0.290 60 G HA3 0.504 4.465 3.960 0.002 0.000 0.290 60 G C -1.448 172.371 174.900 -1.802 0.000 1.432 60 G CA -0.887 43.524 45.100 -1.149 0.000 0.807 60 G HN 0.585 nan 8.290 nan 0.000 0.485 64 I N 1.575 122.009 120.570 -0.227 0.000 2.392 64 I HA 0.313 4.484 4.170 0.002 0.000 0.295 64 I C -0.063 175.978 176.117 -0.127 0.000 0.985 64 I CA -0.803 60.385 61.300 -0.187 0.000 1.221 64 I CB 1.502 39.378 38.000 -0.206 0.000 1.366 64 I HN 0.442 nan 8.210 nan 0.000 0.467 65 N N 6.729 125.371 118.700 -0.098 0.000 2.558 65 N HA 0.277 5.018 4.740 0.002 0.000 0.242 65 N C -1.048 174.446 175.510 -0.028 0.000 0.979 65 N CA -0.309 52.707 53.050 -0.057 0.000 0.931 65 N CB 1.242 39.701 38.487 -0.046 0.000 1.122 65 N HN 0.285 nan 8.380 nan 0.000 0.508 66 V N 2.311 122.211 119.914 -0.023 0.000 2.785 66 V HA 0.437 4.558 4.120 0.002 0.000 0.300 66 V C 0.653 176.777 176.094 0.051 0.000 1.062 66 V CA -0.284 62.017 62.300 0.002 0.000 1.029 66 V CB 1.457 33.270 31.823 -0.018 0.000 1.024 66 V HN 0.557 nan 8.190 nan 0.000 0.477 67 T N 5.186 119.785 114.554 0.074 0.000 3.050 67 T HA 0.499 4.850 4.350 0.002 0.000 0.310 67 T C -0.805 173.922 174.700 0.045 0.000 0.978 67 T CA -0.385 61.766 62.100 0.084 0.000 1.013 67 T CB 0.798 69.750 68.868 0.139 0.000 1.000 67 T HN 0.268 nan 8.240 nan 0.000 0.447 68 L N 1.472 122.711 121.223 0.027 0.000 2.387 68 L HA 0.719 5.060 4.340 0.002 0.000 0.266 68 L C 1.364 178.262 176.870 0.046 0.000 1.059 68 L CA -0.087 54.787 54.840 0.055 0.000 0.801 68 L CB 0.288 42.380 42.059 0.054 0.000 1.223 68 L HN 0.992 nan 8.230 nan 0.000 0.456 69 G N 1.351 110.209 108.800 0.097 0.000 2.351 69 G HA2 0.089 4.050 3.960 0.002 0.000 0.297 69 G HA3 0.089 4.050 3.960 0.002 0.000 0.297 69 G C -0.009 174.984 174.900 0.154 0.000 1.054 69 G CA 0.395 45.579 45.100 0.141 0.000 1.123 69 G HN 1.071 nan 8.290 nan 0.000 0.512 70 A N -0.799 122.096 122.820 0.125 0.000 2.566 70 A HA 0.941 5.262 4.320 0.002 0.000 0.292 70 A C 0.049 177.721 177.584 0.146 0.000 1.112 70 A CA 0.545 52.635 52.037 0.088 0.000 0.707 70 A CB 1.441 20.456 19.000 0.026 0.000 1.302 70 A HN 1.284 nan 8.150 nan 0.000 0.409 71 H N 0.266 119.337 119.070 0.002 0.000 2.006 71 H HA 0.272 4.829 4.556 0.002 0.000 0.189 71 H C 0.201 175.697 175.328 0.280 0.000 0.887 71 H CA 1.036 57.116 56.048 0.054 0.000 0.958 71 H CB 0.156 29.785 29.762 -0.222 0.000 1.163 71 H HN 0.592 nan 8.280 nan 0.000 0.364 72 N N 0.953 119.685 118.700 0.054 0.000 2.621 72 N HA 0.186 4.927 4.740 0.002 0.000 0.237 72 N C 0.684 176.150 175.510 -0.072 0.000 0.997 72 N CA 0.007 53.042 53.050 -0.025 0.000 0.918 72 N CB 0.738 39.212 38.487 -0.021 0.000 1.122 72 N HN 0.357 nan 8.380 nan 0.000 0.510 73 I N 0.714 121.150 120.570 -0.223 0.000 2.567 73 I HA -0.114 4.057 4.170 0.002 0.000 0.257 73 I C 1.827 177.777 176.117 -0.278 0.000 1.184 73 I CA 0.788 61.806 61.300 -0.469 0.000 1.451 73 I CB -0.124 37.188 38.000 -1.146 0.000 1.089 73 I HN 0.414 nan 8.210 nan 0.000 0.441 74 Q N 1.598 121.302 119.800 -0.160 0.000 2.466 74 Q HA 0.201 4.542 4.340 0.002 0.000 0.210 74 Q C -0.093 175.871 176.000 -0.061 0.000 0.961 74 Q CA 0.545 56.291 55.803 -0.095 0.000 0.953 74 Q CB -0.068 28.640 28.738 -0.049 0.000 1.011 74 Q HN 0.564 nan 8.270 nan 0.000 0.516 75 R N -0.089 120.378 120.500 -0.056 0.000 2.604 75 R HA 0.353 4.694 4.340 0.002 0.000 0.281 75 R C -0.527 175.774 176.300 0.001 0.000 1.020 75 R CA -0.748 55.342 56.100 -0.017 0.000 0.899 75 R CB 1.572 31.878 30.300 0.009 0.000 1.205 75 R HN -0.137 nan 8.270 nan 0.000 0.450 76 R N 2.819 123.327 120.500 0.013 0.000 2.605 76 R HA 0.028 4.369 4.340 0.002 0.000 0.271 76 R C -0.572 175.770 176.300 0.069 0.000 1.418 76 R CA 0.306 56.436 56.100 0.050 0.000 1.102 76 R CB 0.067 30.390 30.300 0.038 0.000 1.131 76 R HN 0.554 nan 8.270 nan 0.000 0.554 77 E N 1.270 121.522 120.200 0.086 0.000 2.313 77 E HA -0.021 4.330 4.350 0.002 0.000 0.276 77 E C 0.932 177.570 176.600 0.063 0.000 1.031 77 E CA -0.283 56.170 56.400 0.089 0.000 0.857 77 E CB 0.700 30.483 29.700 0.138 0.000 1.040 77 E HN 0.436 nan 8.360 nan 0.000 0.408 78 N N 1.398 120.124 118.700 0.042 0.000 2.381 78 N HA -0.207 4.534 4.740 0.002 0.000 0.182 78 N C 1.513 177.017 175.510 -0.010 0.000 1.025 78 N CA 1.531 54.588 53.050 0.011 0.000 0.888 78 N CB -0.250 38.239 38.487 0.004 0.000 0.965 78 N HN 0.520 nan 8.380 nan 0.000 0.438 79 T N -2.751 111.813 114.554 0.017 0.000 3.023 79 T HA -0.031 4.320 4.350 0.002 0.000 0.266 79 T C 0.736 175.440 174.700 0.007 0.000 1.093 79 T CA 0.007 62.115 62.100 0.014 0.000 1.129 79 T CB -0.313 68.577 68.868 0.037 0.000 0.899 79 T HN 0.244 nan 8.240 nan 0.000 0.491 80 Q N 1.072 120.861 119.800 -0.018 0.000 2.386 80 Q HA 0.216 4.557 4.340 0.002 0.000 0.282 80 Q C -0.598 175.190 176.000 -0.353 0.000 1.050 80 Q CA 0.439 56.161 55.803 -0.136 0.000 0.918 80 Q CB 0.444 29.121 28.738 -0.103 0.000 1.266 80 Q HN 0.486 nan 8.270 nan 0.000 0.423 81 Q N 1.723 121.319 119.800 -0.340 0.000 2.394 81 Q HA 0.183 4.524 4.340 0.002 0.000 0.261 81 Q C -1.515 174.322 176.000 -0.272 0.000 1.023 81 Q CA -0.432 55.184 55.803 -0.312 0.000 0.720 81 Q CB 0.941 29.608 28.738 -0.118 0.000 1.241 81 Q HN 0.545 nan 8.270 nan 0.000 0.483 82 H N 4.215 123.274 119.070 -0.019 0.000 2.914 82 H HA 0.253 4.810 4.556 0.001 0.000 0.264 82 H C -0.563 174.747 175.328 -0.030 0.000 1.433 82 H CA -0.216 55.815 56.048 -0.027 0.000 1.342 82 H CB -0.468 29.274 29.762 -0.033 0.000 1.582 82 H HN 0.427 nan 8.280 nan 0.000 0.525 83 I N 2.397 122.995 120.570 0.047 0.000 2.362 83 I HA 0.096 4.267 4.170 0.002 0.000 0.289 83 I C 0.905 177.014 176.117 -0.013 0.000 0.994 83 I CA -0.651 60.651 61.300 0.003 0.000 1.158 83 I CB 1.624 39.609 38.000 -0.024 0.000 1.315 83 I HN 0.343 nan 8.210 nan 0.000 0.451 84 T N 2.574 117.112 114.554 -0.028 0.000 2.860 84 T HA 0.611 4.962 4.350 0.002 0.000 0.299 84 T C 0.275 174.928 174.700 -0.078 0.000 1.045 84 T CA -0.908 61.161 62.100 -0.051 0.000 1.071 84 T CB 1.147 69.984 68.868 -0.053 0.000 0.985 84 T HN 0.676 nan 8.240 nan 0.000 0.537 85 A N 1.655 124.417 122.820 -0.096 0.000 2.350 85 A HA 0.385 4.706 4.320 0.002 0.000 0.293 85 A C 1.451 178.966 177.584 -0.114 0.000 1.231 85 A CA -0.703 51.263 52.037 -0.118 0.000 0.883 85 A CB -0.139 18.784 19.000 -0.130 0.000 1.133 85 A HN 1.017 nan 8.150 nan 0.000 0.533 86 R N 1.786 122.212 120.500 -0.122 0.000 2.189 86 R HA 0.026 4.367 4.340 0.002 0.000 0.218 86 R C 0.746 176.996 176.300 -0.083 0.000 1.074 86 R CA 1.321 57.360 56.100 -0.102 0.000 0.991 86 R CB 0.080 30.311 30.300 -0.114 0.000 0.883 86 R HN 0.688 nan 8.270 nan 0.000 0.457 87 R N -0.273 120.171 120.500 -0.094 0.000 2.603 87 R HA 0.282 4.623 4.340 0.002 0.000 0.280 87 R C -2.088 174.208 176.300 -0.007 0.000 1.185 87 R CA -0.250 55.830 56.100 -0.034 0.000 1.039 87 R CB 1.595 31.881 30.300 -0.022 0.000 1.247 87 R HN 0.135 nan 8.270 nan 0.000 0.413 88 A N 6.460 129.309 122.820 0.049 0.000 2.582 88 A HA 0.380 4.701 4.320 0.002 0.000 0.336 88 A C -0.351 177.405 177.584 0.287 0.000 1.445 88 A CA -0.551 51.551 52.037 0.108 0.000 0.997 88 A CB 0.058 19.032 19.000 -0.043 0.000 1.148 88 A HN 0.709 nan 8.150 nan 0.000 0.514 89 I N 1.965 122.682 120.570 0.245 0.000 2.428 89 I HA 0.317 4.488 4.170 0.002 0.000 0.289 89 I C 0.594 176.893 176.117 0.302 0.000 1.019 89 I CA -0.084 61.386 61.300 0.284 0.000 1.351 89 I CB 0.862 39.029 38.000 0.279 0.000 1.412 89 I HN 0.657 nan 8.210 nan 0.000 0.513 90 R N 4.124 124.748 120.500 0.206 0.000 2.720 90 R HA 0.329 4.670 4.340 0.002 0.000 0.272 90 R C -0.506 175.810 176.300 0.026 0.000 0.991 90 R CA -0.949 55.182 56.100 0.051 0.000 1.010 90 R CB 0.874 31.116 30.300 -0.097 0.000 1.141 90 R HN 0.507 nan 8.270 nan 0.000 0.494 91 H N 3.062 121.944 119.070 -0.313 0.000 2.964 91 H HA 0.036 4.593 4.556 0.002 0.000 0.328 91 H C -1.707 173.480 175.328 -0.235 0.000 1.030 91 H CA -1.744 53.964 56.048 -0.568 0.000 1.445 91 H CB 1.298 30.674 29.762 -0.643 0.000 1.449 91 H HN 0.339 nan 8.280 nan 0.000 0.581 92 P HA -0.138 nan 4.420 nan 0.000 0.218 92 P C 0.331 177.688 177.300 0.096 0.000 1.146 92 P CA 1.349 64.540 63.100 0.152 0.000 0.813 92 P CB 0.400 32.193 31.700 0.154 0.000 0.778 93 Q N -2.182 117.642 119.800 0.040 0.000 2.165 93 Q HA 0.111 4.452 4.340 0.002 0.000 0.245 93 Q C -0.354 175.520 176.000 -0.210 0.000 0.841 93 Q CA -0.601 55.121 55.803 -0.135 0.000 1.078 93 Q CB -0.261 28.370 28.738 -0.177 0.000 1.169 93 Q HN 0.326 nan 8.270 nan 0.000 0.475 94 Y N 2.641 122.792 120.300 -0.249 0.000 2.730 94 Y HA 0.104 4.655 4.550 0.001 0.000 0.354 94 Y C -0.209 175.603 175.900 -0.147 0.000 1.139 94 Y CA -0.628 57.342 58.100 -0.217 0.000 1.516 94 Y CB -0.007 38.360 38.460 -0.154 0.000 1.204 94 Y HN -0.020 nan 8.280 nan 0.000 0.520 95 N N 4.997 123.373 118.700 -0.540 0.000 2.497 95 N HA 0.026 4.767 4.740 0.002 0.000 0.271 95 N C 0.516 175.541 175.510 -0.809 0.000 1.142 95 N CA 0.169 52.908 53.050 -0.518 0.000 0.965 95 N CB 1.335 39.647 38.487 -0.292 0.000 1.077 95 N HN 0.888 nan 8.380 nan 0.000 0.462 96 Q N 2.179 121.614 119.800 -0.608 0.000 2.402 96 Q HA 0.146 4.487 4.340 0.002 0.000 0.206 96 Q C 1.092 176.919 176.000 -0.287 0.000 0.919 96 Q CA 0.574 56.084 55.803 -0.489 0.000 0.923 96 Q CB 0.444 29.005 28.738 -0.295 0.000 1.048 96 Q HN 0.506 nan 8.270 nan 0.000 0.515 97 R N -1.059 119.296 120.500 -0.243 0.000 2.075 97 R HA 0.002 4.343 4.340 0.002 0.000 0.220 97 R C 2.304 178.499 176.300 -0.175 0.000 1.118 97 R CA 1.719 57.715 56.100 -0.173 0.000 0.986 97 R CB -0.098 30.124 30.300 -0.130 0.000 0.884 97 R HN 0.203 nan 8.270 nan 0.000 0.439 98 T N -1.365 113.083 114.554 -0.176 0.000 3.081 98 T HA 0.150 4.502 4.350 0.002 0.000 0.255 98 T C 0.856 175.456 174.700 -0.166 0.000 1.113 98 T CA 0.066 62.083 62.100 -0.139 0.000 1.082 98 T CB -0.185 68.627 68.868 -0.094 0.000 0.939 98 T HN 0.259 nan 8.240 nan 0.000 0.506 99 I N 0.019 120.453 120.570 -0.226 0.000 6.379 99 I HA -0.200 3.971 4.170 0.002 0.000 0.126 99 I C -0.238 175.875 176.117 -0.007 0.000 1.821 99 I CA -0.054 61.151 61.300 -0.160 0.000 2.063 99 I CB -2.121 35.741 38.000 -0.230 0.000 3.472 99 I HN 0.345 nan 8.210 nan 0.000 0.177 100 Q N 1.138 120.888 119.800 -0.082 0.000 2.226 100 Q HA 0.533 4.874 4.340 0.002 0.000 0.256 100 Q C 0.617 176.602 176.000 -0.026 0.000 0.962 100 Q CA -0.404 55.387 55.803 -0.019 0.000 0.887 100 Q CB 1.019 29.727 28.738 -0.051 0.000 1.282 100 Q HN 0.295 nan 8.270 nan 0.000 0.449 101 N N 1.543 120.231 118.700 -0.021 0.000 2.756 101 N HA -0.184 4.557 4.740 0.002 0.000 0.248 101 N C -1.566 173.865 175.510 -0.133 0.000 1.062 101 N CA 0.773 53.664 53.050 -0.264 0.000 0.696 101 N CB -0.903 37.196 38.487 -0.646 0.000 0.946 101 N HN 0.543 nan 8.380 nan 0.000 0.548 102 D N 0.997 121.375 120.400 -0.037 0.000 2.619 102 D HA 0.399 5.040 4.640 0.002 0.000 0.224 102 D C -0.169 175.987 176.300 -0.239 0.000 1.133 102 D CA -0.013 53.984 54.000 -0.004 0.000 1.017 102 D CB -0.227 40.696 40.800 0.205 0.000 1.077 102 D HN 0.517 nan 8.370 nan 0.000 0.503 103 I N 1.993 122.351 120.570 -0.353 0.000 2.692 103 I HA 0.440 4.611 4.170 0.002 0.000 0.293 103 I C -1.735 174.254 176.117 -0.214 0.000 1.200 103 I CA -0.817 60.306 61.300 -0.295 0.000 1.036 103 I CB 1.630 39.374 38.000 -0.427 0.000 1.258 103 I HN 0.143 nan 8.210 nan 0.000 0.421 104 M N 7.868 127.440 119.600 -0.047 0.000 2.433 104 M HA 0.553 5.034 4.480 0.002 0.000 0.290 104 M C -2.287 174.111 176.300 0.163 0.000 1.173 104 M CA -0.543 54.816 55.300 0.098 0.000 0.905 104 M CB 2.141 34.747 32.600 0.010 0.000 1.692 104 M HN 0.582 nan 8.290 nan 0.000 0.462 105 L N 4.433 125.814 121.223 0.263 0.000 2.331 105 L HA 0.638 4.979 4.340 0.002 0.000 0.275 105 L C -1.306 175.655 176.870 0.152 0.000 1.022 105 L CA -0.760 54.189 54.840 0.181 0.000 0.812 105 L CB 2.008 44.158 42.059 0.152 0.000 1.257 105 L HN 0.714 nan 8.230 nan 0.000 0.435 106 L N 3.282 124.557 121.223 0.087 0.000 2.388 106 L HA 0.351 4.692 4.340 0.002 0.000 0.267 106 L C -0.364 176.370 176.870 -0.228 0.000 0.995 106 L CA -0.308 54.508 54.840 -0.041 0.000 0.864 106 L CB 1.561 43.583 42.059 -0.060 0.000 1.216 106 L HN 0.567 nan 8.230 nan 0.000 0.430 107 Q N 4.526 124.080 119.800 -0.411 0.000 2.348 107 Q HA 0.320 4.661 4.340 0.002 0.000 0.251 107 Q C -0.416 175.322 176.000 -0.438 0.000 1.113 107 Q CA -0.444 54.859 55.803 -0.834 0.000 0.902 107 Q CB 0.586 28.820 28.738 -0.840 0.000 1.333 107 Q HN 0.578 nan 8.270 nan 0.000 0.457 108 L N 2.568 123.573 121.223 -0.364 0.000 2.516 108 L HA -0.073 4.268 4.340 0.002 0.000 0.288 108 L C 1.442 178.204 176.870 -0.181 0.000 1.246 108 L CA 0.209 54.925 54.840 -0.208 0.000 0.844 108 L CB 0.403 42.372 42.059 -0.149 0.000 1.106 108 L HN 0.814 nan 8.230 nan 0.000 0.509 109 S N 0.885 116.512 115.700 -0.121 0.000 2.555 109 S HA -0.013 4.458 4.470 0.002 0.000 0.230 109 S C 0.460 175.012 174.600 -0.080 0.000 0.978 109 S CA 0.182 58.325 58.200 -0.094 0.000 0.934 109 S CB -0.308 62.851 63.200 -0.069 0.000 0.766 109 S HN 0.778 nan 8.310 nan 0.000 0.533 110 R N -0.378 120.073 120.500 -0.083 0.000 2.733 110 R HA 0.440 4.781 4.340 0.002 0.000 0.272 110 R C -1.768 174.495 176.300 -0.062 0.000 1.029 110 R CA -1.168 54.895 56.100 -0.062 0.000 0.888 110 R CB 0.760 31.034 30.300 -0.043 0.000 1.251 110 R HN -0.120 nan 8.270 nan 0.000 0.464 111 R N 1.621 122.096 120.500 -0.042 0.000 2.216 111 R HA 0.185 4.526 4.340 0.002 0.000 0.332 111 R C 0.708 176.997 176.300 -0.019 0.000 1.056 111 R CA -0.534 55.550 56.100 -0.028 0.000 0.901 111 R CB 0.639 30.931 30.300 -0.014 0.000 1.039 111 R HN 0.577 nan 8.270 nan 0.000 0.456 112 V N 1.280 121.186 119.914 -0.013 0.000 2.928 112 V HA 0.029 4.150 4.120 0.002 0.000 0.307 112 V C 0.602 176.696 176.094 0.001 0.000 1.105 112 V CA -0.497 61.800 62.300 -0.005 0.000 1.223 112 V CB 0.082 31.911 31.823 0.011 0.000 0.930 112 V HN 0.836 nan 8.190 nan 0.000 0.499 113 R N 3.514 124.013 120.500 -0.003 0.000 2.608 113 R HA 0.408 4.749 4.340 0.002 0.000 0.277 113 R C 0.297 176.602 176.300 0.008 0.000 1.341 113 R CA -0.518 55.582 56.100 -0.001 0.000 1.199 113 R CB 0.077 30.371 30.300 -0.010 0.000 1.156 113 R HN 0.809 nan 8.270 nan 0.000 0.558 114 R N 2.976 123.486 120.500 0.017 0.000 2.485 114 R HA -0.103 4.238 4.340 0.002 0.000 0.304 114 R C -0.767 175.545 176.300 0.020 0.000 0.934 114 R CA 0.980 57.097 56.100 0.027 0.000 1.102 114 R CB 0.082 30.400 30.300 0.031 0.000 0.906 114 R HN 0.989 nan 8.270 nan 0.000 0.407 115 N N 1.189 119.903 118.700 0.024 0.000 3.106 115 N HA 0.166 4.907 4.740 0.002 0.000 0.253 115 N C -0.166 175.355 175.510 0.020 0.000 1.506 115 N CA -0.938 52.121 53.050 0.014 0.000 0.876 115 N CB 0.612 39.100 38.487 0.001 0.000 1.452 115 N HN 0.140 nan 8.380 nan 0.000 0.542 116 R N -0.197 120.306 120.500 0.006 0.000 2.261 116 R HA -0.067 4.274 4.340 0.002 0.000 0.236 116 R C 0.080 176.389 176.300 0.015 0.000 1.141 116 R CA 1.371 57.474 56.100 0.006 0.000 1.001 116 R CB -0.872 29.419 30.300 -0.015 0.000 0.866 116 R HN 0.682 nan 8.270 nan 0.000 0.468 117 N N -0.967 117.744 118.700 0.019 0.000 2.322 117 N HA 0.045 4.786 4.740 0.002 0.000 0.181 117 N C -0.593 174.967 175.510 0.082 0.000 1.088 117 N CA -0.099 52.991 53.050 0.067 0.000 0.885 117 N CB 1.102 39.625 38.487 0.061 0.000 1.013 117 N HN -0.172 nan 8.380 nan 0.000 0.472 118 V N 2.044 121.994 119.914 0.060 0.000 2.567 118 V HA 0.358 4.479 4.120 0.002 0.000 0.298 118 V C -1.435 174.705 176.094 0.077 0.000 1.047 118 V CA -0.868 61.474 62.300 0.070 0.000 0.880 118 V CB 1.301 33.157 31.823 0.055 0.000 1.009 118 V HN 0.409 nan 8.190 nan 0.000 0.429 119 N N 5.058 123.826 118.700 0.113 0.000 2.635 119 N HA 0.493 5.234 4.740 0.002 0.000 0.260 119 N C -3.239 172.389 175.510 0.197 0.000 1.078 119 N CA -1.098 52.029 53.050 0.127 0.000 1.012 119 N CB 2.629 41.180 38.487 0.107 0.000 1.677 119 N HN 0.261 nan 8.380 nan 0.000 0.514 120 P HA -0.074 nan 4.420 nan 0.000 0.271 120 P C -0.662 176.754 177.300 0.195 0.000 1.212 120 P CA -0.284 62.923 63.100 0.179 0.000 0.788 120 P CB 0.618 32.383 31.700 0.110 0.000 0.865 121 V N 0.650 120.655 119.914 0.152 0.000 2.555 121 V HA 0.619 4.740 4.120 0.002 0.000 0.302 121 V C -0.215 175.884 176.094 0.008 0.000 1.038 121 V CA -1.004 61.297 62.300 0.002 0.000 0.887 121 V CB 1.398 33.000 31.823 -0.367 0.000 0.991 121 V HN 0.763 nan 8.190 nan 0.000 0.434 122 A N 7.097 129.903 122.820 -0.023 0.000 2.520 122 A HA 0.482 4.803 4.320 0.002 0.000 0.245 122 A C -0.185 177.380 177.584 -0.033 0.000 1.072 122 A CA 0.085 52.111 52.037 -0.017 0.000 0.761 122 A CB -0.227 18.761 19.000 -0.020 0.000 1.004 122 A HN 0.908 nan 8.150 nan 0.000 0.499 123 L N 4.099 125.312 121.223 -0.016 0.000 2.375 123 L HA 0.438 4.779 4.340 0.002 0.000 0.268 123 L C -1.624 175.189 176.870 -0.094 0.000 1.058 123 L CA -1.976 52.848 54.840 -0.027 0.000 0.803 123 L CB 1.516 43.589 42.059 0.023 0.000 1.212 123 L HN 0.577 nan 8.230 nan 0.000 0.451 124 P HA 0.238 nan 4.420 nan 0.000 0.274 124 P C -1.049 176.190 177.300 -0.102 0.000 1.256 124 P CA -0.549 62.404 63.100 -0.245 0.000 0.795 124 P CB 0.685 32.020 31.700 -0.608 0.000 1.038 125 R N -0.176 120.289 120.500 -0.059 0.000 2.577 125 R HA 0.543 4.884 4.340 0.002 0.000 0.269 125 R C 0.333 176.630 176.300 -0.006 0.000 1.084 125 R CA -0.663 55.425 56.100 -0.020 0.000 1.163 125 R CB 0.134 30.432 30.300 -0.004 0.000 1.100 125 R HN 0.536 nan 8.270 nan 0.000 0.547 126 A N 1.909 124.728 122.820 -0.001 0.000 2.531 126 A HA -0.019 4.303 4.320 0.002 0.000 0.236 126 A C 0.176 177.763 177.584 0.005 0.000 1.062 126 A CA -0.104 51.934 52.037 0.002 0.000 0.760 126 A CB 0.135 19.134 19.000 -0.001 0.000 0.995 126 A HN 0.833 nan 8.150 nan 0.000 0.501 127 Q N -1.180 118.621 119.800 0.002 0.000 2.393 127 Q HA -0.231 4.110 4.340 0.002 0.000 0.235 127 Q C 0.053 176.071 176.000 0.030 0.000 0.823 127 Q CA 1.657 57.464 55.803 0.006 0.000 1.284 127 Q CB -2.100 26.637 28.738 -0.000 0.000 1.669 127 Q HN 1.025 nan 8.270 nan 0.000 0.597 128 E N 1.298 121.527 120.200 0.050 0.000 2.161 128 E HA 0.359 4.710 4.350 0.002 0.000 0.263 128 E C 0.818 177.501 176.600 0.138 0.000 1.185 128 E CA 0.695 57.152 56.400 0.095 0.000 0.938 128 E CB -0.020 29.747 29.700 0.112 0.000 1.023 128 E HN 0.308 nan 8.360 nan 0.000 0.433 129 G N 3.016 111.865 108.800 0.082 0.000 2.611 129 G HA2 0.349 4.310 3.960 0.002 0.000 0.273 129 G HA3 0.349 4.310 3.960 0.002 0.000 0.273 129 G C -0.835 174.068 174.900 0.005 0.000 1.305 129 G CA -0.483 44.648 45.100 0.051 0.000 1.010 129 G HN 0.517 nan 8.290 nan 0.000 0.509 130 L N -0.100 121.097 121.223 -0.044 0.000 2.422 130 L HA 0.355 4.696 4.340 0.002 0.000 0.263 130 L C 0.479 177.301 176.870 -0.080 0.000 1.372 130 L CA -0.503 54.254 54.840 -0.139 0.000 0.857 130 L CB 0.620 42.540 42.059 -0.231 0.000 1.024 130 L HN 0.578 nan 8.230 nan 0.000 0.507 131 R N 2.375 122.840 120.500 -0.057 0.000 2.678 131 R HA 0.140 4.481 4.340 0.002 0.000 0.264 131 R C -2.113 174.163 176.300 -0.040 0.000 0.995 131 R CA -1.009 55.071 56.100 -0.034 0.000 1.098 131 R CB -0.292 29.991 30.300 -0.027 0.000 0.949 131 R HN 0.310 nan 8.270 nan 0.000 0.422 132 P HA 0.019 nan 4.420 nan 0.000 0.269 132 P C 0.524 177.808 177.300 -0.027 0.000 1.215 132 P CA 0.480 63.567 63.100 -0.021 0.000 0.780 132 P CB 0.712 32.408 31.700 -0.007 0.000 0.898 133 G N 0.076 108.858 108.800 -0.030 0.000 2.194 133 G HA2 -0.200 3.761 3.960 0.002 0.000 0.236 133 G HA3 -0.200 3.761 3.960 0.002 0.000 0.236 133 G C 0.311 175.187 174.900 -0.040 0.000 0.987 133 G CA 0.105 45.188 45.100 -0.029 0.000 0.635 133 G HN 0.636 nan 8.290 nan 0.000 0.520 134 T N 1.965 116.486 114.554 -0.056 0.000 2.898 134 T HA 0.508 4.859 4.350 0.002 0.000 0.301 134 T C 0.012 174.669 174.700 -0.072 0.000 1.049 134 T CA 0.045 62.101 62.100 -0.073 0.000 1.095 134 T CB 1.743 70.544 68.868 -0.111 0.000 0.976 134 T HN 0.175 nan 8.240 nan 0.000 0.539 135 L N 2.808 123.990 121.223 -0.068 0.000 2.295 135 L HA 0.406 4.747 4.340 0.002 0.000 0.281 135 L C -0.376 176.450 176.870 -0.074 0.000 1.018 135 L CA -0.243 54.561 54.840 -0.060 0.000 0.841 135 L CB 0.003 42.038 42.059 -0.041 0.000 1.218 135 L HN 0.858 nan 8.230 nan 0.000 0.424 136 c N 1.970 120.513 118.600 -0.094 0.000 2.423 136 c HA 0.816 5.387 4.570 0.002 0.000 0.378 136 c C 0.584 174.623 174.090 -0.085 0.000 1.244 136 c CA -0.480 55.783 56.329 -0.111 0.000 1.978 136 c CB 2.086 44.485 42.510 -0.184 0.000 2.252 136 c HN 0.789 nan 8.230 nan 0.000 0.526 137 T N 0.910 115.418 114.554 -0.077 0.000 2.937 137 T HA 0.489 4.840 4.350 0.002 0.000 0.297 137 T C -1.035 173.646 174.700 -0.031 0.000 0.991 137 T CA -0.206 61.870 62.100 -0.039 0.000 0.990 137 T CB 1.467 70.328 68.868 -0.010 0.000 0.991 137 T HN 0.596 nan 8.240 nan 0.000 0.440 138 V N 2.858 122.773 119.914 0.002 0.000 2.581 138 V HA 0.952 5.073 4.120 0.002 0.000 0.303 138 V C -0.594 175.537 176.094 0.062 0.000 1.041 138 V CA -0.435 61.901 62.300 0.060 0.000 0.907 138 V CB 1.223 33.149 31.823 0.171 0.000 0.994 138 V HN 1.111 nan 8.190 nan 0.000 0.442 139 A N 4.157 127.017 122.820 0.066 0.000 2.479 139 A HA 1.085 5.406 4.320 0.002 0.000 0.296 139 A C -0.037 177.545 177.584 -0.004 0.000 1.121 139 A CA -0.122 51.910 52.037 -0.008 0.000 0.743 139 A CB 1.939 20.910 19.000 -0.048 0.000 1.323 139 A HN 2.197 nan 8.150 nan 0.000 0.415 140 G N -1.421 107.285 108.800 -0.156 0.000 2.328 140 G HA2 0.345 4.306 3.960 0.002 0.000 0.299 140 G HA3 0.345 4.306 3.960 0.002 0.000 0.299 140 G C -0.635 174.194 174.900 -0.118 0.000 1.435 140 G CA -0.642 44.431 45.100 -0.046 0.000 0.865 140 G HN 0.792 nan 8.290 nan 0.000 0.601 141 W N 1.147 122.527 121.300 0.133 0.000 3.325 141 W HA 0.344 5.005 4.660 0.003 0.000 0.370 141 W C 1.345 177.931 176.519 0.111 0.000 1.169 141 W CA -0.169 57.255 57.345 0.130 0.000 1.874 141 W CB 0.594 30.194 29.460 0.234 0.000 1.076 141 W HN 0.851 nan 8.180 nan 0.000 0.684 142 G N 1.439 110.402 108.800 0.272 0.000 2.794 142 G HA2 -0.009 3.952 3.960 0.002 0.000 0.249 142 G HA3 -0.009 3.952 3.960 0.002 0.000 0.249 142 G C -0.008 175.000 174.900 0.178 0.000 1.236 142 G CA -0.450 44.767 45.100 0.195 0.000 0.880 142 G HN 0.080 nan 8.290 nan 0.000 0.586 143 R N -0.815 119.786 120.500 0.168 0.000 2.401 143 R HA 0.151 4.492 4.340 0.002 0.000 0.299 143 R C 1.686 178.137 176.300 0.251 0.000 1.064 143 R CA -0.002 56.215 56.100 0.195 0.000 1.000 143 R CB 1.174 31.586 30.300 0.186 0.000 0.973 143 R HN 0.401 nan 8.270 nan 0.000 0.438 144 V N 0.968 120.983 119.914 0.168 0.000 2.809 144 V HA -0.039 4.082 4.120 0.002 0.000 0.256 144 V C 0.520 176.681 176.094 0.112 0.000 1.080 144 V CA 1.833 64.207 62.300 0.122 0.000 1.102 144 V CB -0.107 31.760 31.823 0.074 0.000 0.705 144 V HN 0.744 nan 8.190 nan 0.000 0.475 145 S N -1.605 114.191 115.700 0.161 0.000 2.727 145 S HA 0.482 4.953 4.470 0.002 0.000 0.278 145 S C -0.099 174.652 174.600 0.252 0.000 1.186 145 S CA -0.199 58.080 58.200 0.131 0.000 0.836 145 S CB 1.323 64.561 63.200 0.064 0.000 1.186 145 S HN 0.122 nan 8.310 nan 0.000 0.499 146 M N 0.603 120.332 119.600 0.215 0.000 2.495 146 M HA 0.413 4.895 4.480 0.002 0.000 0.237 146 M C 1.703 178.083 176.300 0.132 0.000 1.131 146 M CA 0.266 55.711 55.300 0.241 0.000 1.032 146 M CB -0.110 32.627 32.600 0.228 0.000 1.513 146 M HN 0.720 nan 8.290 nan 0.000 0.488 147 R N -1.109 119.452 120.500 0.102 0.000 2.310 147 R HA 0.265 4.606 4.340 0.002 0.000 0.199 147 R C 0.413 176.752 176.300 0.065 0.000 0.891 147 R CA 0.186 56.328 56.100 0.070 0.000 1.060 147 R CB 0.911 31.242 30.300 0.052 0.000 1.188 147 R HN 0.150 nan 8.270 nan 0.000 0.607 152 T N -0.926 113.690 114.554 0.103 0.000 3.047 152 T HA 0.490 4.841 4.350 0.002 0.000 0.340 152 T C -0.962 173.815 174.700 0.129 0.000 1.421 152 T CA -0.061 62.092 62.100 0.089 0.000 1.090 152 T CB 1.796 70.705 68.868 0.068 0.000 1.292 152 T HN 0.279 nan 8.240 nan 0.000 0.480 153 D N 1.934 122.385 120.400 0.085 0.000 2.327 153 D HA 0.119 4.760 4.640 0.002 0.000 0.205 153 D C 1.098 177.474 176.300 0.126 0.000 0.989 153 D CA 0.681 54.736 54.000 0.092 0.000 0.873 153 D CB 0.522 41.335 40.800 0.022 0.000 0.955 153 D HN 0.715 nan 8.370 nan 0.000 0.515 154 T N -0.605 113.944 114.554 -0.008 0.000 2.829 154 T HA 0.424 4.775 4.350 0.002 0.000 0.282 154 T C 0.096 174.567 174.700 -0.381 0.000 0.990 154 T CA -0.959 60.965 62.100 -0.293 0.000 1.028 154 T CB 2.014 70.579 68.868 -0.505 0.000 0.951 154 T HN -0.070 nan 8.240 nan 0.000 0.460 155 L N 4.157 124.929 121.223 -0.752 0.000 2.584 155 L HA 0.286 4.627 4.340 0.002 0.000 0.272 155 L C 0.358 176.943 176.870 -0.474 0.000 1.195 155 L CA 0.386 54.535 54.840 -1.152 0.000 0.920 155 L CB 0.028 41.247 42.059 -1.400 0.000 1.173 155 L HN 0.714 nan 8.230 nan 0.000 0.489 156 R N 4.194 124.479 120.500 -0.359 0.000 2.875 156 R HA 0.755 5.096 4.340 0.002 0.000 0.251 156 R C -0.972 175.249 176.300 -0.132 0.000 1.123 156 R CA -0.851 55.156 56.100 -0.156 0.000 1.064 156 R CB 1.423 31.678 30.300 -0.075 0.000 1.205 156 R HN 0.782 nan 8.270 nan 0.000 0.503 157 E N -0.846 119.318 120.200 -0.061 0.000 2.437 157 E HA 0.658 5.009 4.350 0.002 0.000 0.280 157 E C -1.590 175.008 176.600 -0.003 0.000 1.044 157 E CA -1.076 55.305 56.400 -0.032 0.000 0.826 157 E CB 2.227 31.904 29.700 -0.038 0.000 1.358 157 E HN 0.222 nan 8.360 nan 0.000 0.459 158 V N 0.154 120.074 119.914 0.010 0.000 3.236 158 V HA 0.219 4.340 4.120 0.002 0.000 0.287 158 V C -1.820 174.280 176.094 0.010 0.000 1.491 158 V CA -0.638 61.670 62.300 0.014 0.000 1.037 158 V CB 2.321 34.160 31.823 0.026 0.000 1.160 158 V HN 0.745 nan 8.190 nan 0.000 0.453 159 Q N 4.465 124.266 119.800 0.002 0.000 2.235 159 Q HA 0.646 4.987 4.340 0.002 0.000 0.250 159 Q C -1.296 174.697 176.000 -0.011 0.000 0.909 159 Q CA -0.438 55.357 55.803 -0.012 0.000 0.910 159 Q CB 2.267 30.996 28.738 -0.015 0.000 1.223 159 Q HN 0.629 nan 8.270 nan 0.000 0.432 160 L N 1.911 123.114 121.223 -0.033 0.000 2.404 160 L HA 0.448 4.789 4.340 0.002 0.000 0.272 160 L C 0.003 176.841 176.870 -0.054 0.000 0.980 160 L CA -0.646 54.176 54.840 -0.029 0.000 0.836 160 L CB 2.095 44.139 42.059 -0.026 0.000 1.238 160 L HN 0.471 nan 8.230 nan 0.000 0.408 161 R N 3.186 123.667 120.500 -0.032 0.000 2.343 161 R HA 0.262 4.603 4.340 0.002 0.000 0.326 161 R C -0.707 175.572 176.300 -0.035 0.000 1.055 161 R CA -0.456 55.622 56.100 -0.037 0.000 0.961 161 R CB 0.746 31.033 30.300 -0.022 0.000 0.978 161 R HN 0.427 nan 8.270 nan 0.000 0.443 162 V N 6.319 126.198 119.914 -0.059 0.000 2.509 162 V HA -0.088 4.033 4.120 0.002 0.000 0.297 162 V C 0.736 176.819 176.094 -0.018 0.000 1.014 162 V CA 0.608 62.879 62.300 -0.048 0.000 1.127 162 V CB 0.719 32.496 31.823 -0.077 0.000 0.925 162 V HN 0.762 nan 8.190 nan 0.000 0.480 163 Q N 4.702 124.506 119.800 0.006 0.000 2.180 163 Q HA 0.517 4.858 4.340 0.002 0.000 0.241 163 Q C -0.179 175.829 176.000 0.013 0.000 0.970 163 Q CA -0.935 54.872 55.803 0.008 0.000 0.919 163 Q CB 1.560 30.305 28.738 0.013 0.000 1.222 163 Q HN 0.621 nan 8.270 nan 0.000 0.482 164 R N 1.006 121.509 120.500 0.005 0.000 2.643 164 R HA 0.029 4.370 4.340 0.002 0.000 0.270 164 R C 0.481 176.783 176.300 0.003 0.000 1.061 164 R CA -0.108 55.998 56.100 0.010 0.000 1.107 164 R CB 0.295 30.596 30.300 0.003 0.000 0.999 164 R HN 0.620 nan 8.270 nan 0.000 0.460 165 D N 2.242 122.661 120.400 0.032 0.000 2.384 165 D HA -0.168 4.473 4.640 0.002 0.000 0.222 165 D C 1.669 177.922 176.300 -0.078 0.000 0.976 165 D CA 0.840 54.851 54.000 0.017 0.000 0.915 165 D CB 0.023 40.926 40.800 0.171 0.000 0.896 165 D HN 0.420 nan 8.370 nan 0.000 0.523 166 R N 1.665 122.142 120.500 -0.038 0.000 2.070 166 R HA -0.183 4.158 4.340 0.002 0.000 0.233 166 R C 2.146 178.402 176.300 -0.073 0.000 1.137 166 R CA 1.475 57.551 56.100 -0.040 0.000 0.945 166 R CB -0.460 29.829 30.300 -0.018 0.000 0.845 166 R HN 0.092 nan 8.270 nan 0.000 0.430 167 Q N 0.272 120.028 119.800 -0.073 0.000 1.927 167 Q HA -0.222 4.119 4.340 0.002 0.000 0.210 167 Q C 2.394 178.328 176.000 -0.110 0.000 1.001 167 Q CA 2.098 57.858 55.803 -0.072 0.000 0.862 167 Q CB -1.053 27.659 28.738 -0.044 0.000 0.934 167 Q HN 0.455 nan 8.270 nan 0.000 0.420 168 c N 0.821 119.316 118.600 -0.174 0.000 2.400 168 c HA -0.105 4.466 4.570 0.002 0.000 0.291 168 c C 2.521 176.455 174.090 -0.259 0.000 1.372 168 c CA 0.183 56.394 56.329 -0.197 0.000 1.800 168 c CB -1.221 40.972 42.510 -0.528 0.000 1.869 168 c HN 0.361 nan 8.230 nan 0.000 0.533 169 L N 0.871 121.939 121.223 -0.259 0.000 2.395 169 L HA 0.037 4.378 4.340 0.002 0.000 0.218 169 L C 2.154 179.013 176.870 -0.019 0.000 1.130 169 L CA 1.580 56.363 54.840 -0.095 0.000 0.826 169 L CB -0.460 41.571 42.059 -0.047 0.000 0.941 169 L HN 0.379 nan 8.230 nan 0.000 0.451 170 R N -2.169 118.304 120.500 -0.044 0.000 2.577 170 R HA 0.339 4.680 4.340 0.002 0.000 0.344 170 R C 0.753 177.015 176.300 -0.063 0.000 1.037 170 R CA 0.142 56.221 56.100 -0.035 0.000 1.102 170 R CB 0.383 30.661 30.300 -0.037 0.000 1.313 170 R HN 0.256 nan 8.270 nan 0.000 0.561 171 I N -0.738 119.780 120.570 -0.086 0.000 3.623 171 I HA 0.226 4.397 4.170 0.002 0.000 0.253 171 I C 0.084 176.061 176.117 -0.234 0.000 1.144 171 I CA -0.155 61.011 61.300 -0.224 0.000 1.461 171 I CB 0.072 37.839 38.000 -0.390 0.000 1.575 171 I HN -0.154 nan 8.210 nan 0.000 0.445 172 F N 1.393 121.381 119.950 0.064 0.000 2.370 172 F HA 0.445 4.973 4.527 0.002 0.000 0.324 172 F C 1.488 177.367 175.800 0.132 0.000 1.116 172 F CA -0.025 58.066 58.000 0.152 0.000 1.123 172 F CB 0.593 39.773 39.000 0.301 0.000 1.238 172 F HN -0.065 nan 8.300 nan 0.000 0.536 173 G N -0.105 108.890 108.800 0.325 0.000 2.518 173 G HA2 -0.092 3.869 3.960 0.002 0.000 0.213 173 G HA3 -0.092 3.869 3.960 0.002 0.000 0.213 173 G C 0.248 175.274 174.900 0.209 0.000 1.226 173 G CA 0.014 45.230 45.100 0.194 0.000 0.822 173 G HN 0.458 nan 8.290 nan 0.000 0.546 174 S N 0.624 116.439 115.700 0.192 0.000 3.729 174 S HA 0.357 4.828 4.470 0.002 0.000 0.235 174 S C -1.215 173.531 174.600 0.243 0.000 1.367 174 S CA -0.406 57.887 58.200 0.156 0.000 0.907 174 S CB -0.257 62.975 63.200 0.054 0.000 1.471 174 S HN 0.375 nan 8.310 nan 0.000 0.476 175 Y N 2.135 122.526 120.300 0.152 0.000 2.334 175 Y HA 0.422 4.973 4.550 0.002 0.000 0.336 175 Y C -0.713 175.244 175.900 0.095 0.000 0.960 175 Y CA -0.905 57.279 58.100 0.139 0.000 1.164 175 Y CB 0.767 39.328 38.460 0.170 0.000 1.155 175 Y HN 0.218 nan 8.280 nan 0.000 0.478 176 D N 8.629 128.816 120.400 -0.355 0.000 2.392 176 D HA 0.298 4.939 4.640 0.002 0.000 0.228 176 D C -2.044 174.029 176.300 -0.379 0.000 1.074 176 D CA -2.369 51.503 54.000 -0.213 0.000 0.838 176 D CB 2.150 42.885 40.800 -0.109 0.000 1.067 176 D HN 0.371 nan 8.370 nan 0.000 0.511 177 P HA 0.001 nan 4.420 nan 0.000 0.228 177 P C 1.170 178.459 177.300 -0.018 0.000 1.151 177 P CA 0.626 63.745 63.100 0.031 0.000 0.770 177 P CB 0.481 32.308 31.700 0.211 0.000 0.786 178 R N -0.387 120.083 120.500 -0.050 0.000 2.100 178 R HA 0.126 4.467 4.340 0.002 0.000 0.220 178 R C 1.896 178.149 176.300 -0.079 0.000 1.091 178 R CA 0.937 57.006 56.100 -0.052 0.000 0.986 178 R CB 0.107 30.373 30.300 -0.055 0.000 0.888 178 R HN 0.209 nan 8.270 nan 0.000 0.444 179 R N -0.899 119.557 120.500 -0.073 0.000 2.419 179 R HA 0.195 4.536 4.340 0.002 0.000 0.235 179 R C 0.408 176.767 176.300 0.099 0.000 0.899 179 R CA 0.015 56.125 56.100 0.017 0.000 1.048 179 R CB 0.764 31.131 30.300 0.112 0.000 1.182 179 R HN 0.073 nan 8.270 nan 0.000 0.544 180 Q N 0.643 120.379 119.800 -0.107 0.000 2.359 180 Q HA 0.603 4.944 4.340 0.002 0.000 0.275 180 Q C -1.102 174.821 176.000 -0.128 0.000 1.082 180 Q CA -0.603 55.084 55.803 -0.194 0.000 0.849 180 Q CB 2.422 30.828 28.738 -0.554 0.000 1.377 180 Q HN 0.007 nan 8.270 nan 0.000 0.452 181 I N 0.128 120.723 120.570 0.042 0.000 2.582 181 I HA 0.311 4.482 4.170 0.002 0.000 0.292 181 I C -1.082 175.241 176.117 0.343 0.000 1.066 181 I CA -0.882 60.538 61.300 0.199 0.000 1.053 181 I CB 2.007 40.097 38.000 0.150 0.000 1.241 181 I HN 0.553 nan 8.210 nan 0.000 0.421 182 c N 7.484 126.297 118.600 0.355 0.000 2.200 182 c HA 0.623 5.194 4.570 0.002 0.000 0.328 182 c C -0.015 174.164 174.090 0.147 0.000 1.148 182 c CA -0.216 56.258 56.329 0.241 0.000 1.624 182 c CB -1.047 41.511 42.510 0.080 0.000 2.167 182 c HN 0.487 nan 8.230 nan 0.000 0.484 183 V N 5.970 125.995 119.914 0.185 0.000 2.495 183 V HA 0.477 4.598 4.120 0.002 0.000 0.298 183 V C -0.395 175.785 176.094 0.144 0.000 1.031 183 V CA -0.381 61.986 62.300 0.111 0.000 0.871 183 V CB 1.771 33.601 31.823 0.010 0.000 0.988 183 V HN 0.735 nan 8.190 nan 0.000 0.432 184 D N 3.287 123.708 120.400 0.035 0.000 2.381 184 D HA 0.278 4.919 4.640 0.002 0.000 0.235 184 D C 1.236 177.545 176.300 0.016 0.000 1.068 184 D CA -0.649 53.363 54.000 0.019 0.000 0.832 184 D CB 1.763 42.568 40.800 0.007 0.000 1.101 184 D HN 0.652 nan 8.370 nan 0.000 0.515 185 R N 3.939 124.446 120.500 0.012 0.000 2.117 185 R HA -0.157 4.184 4.340 0.002 0.000 0.243 185 R C 1.033 177.330 176.300 -0.005 0.000 1.143 185 R CA 1.223 57.324 56.100 0.002 0.000 0.968 185 R CB -0.118 30.178 30.300 -0.007 0.000 0.863 185 R HN 0.307 nan 8.270 nan 0.000 0.444 186 R N 0.544 121.041 120.500 -0.005 0.000 2.341 186 R HA -0.020 4.321 4.340 0.002 0.000 0.213 186 R C 0.456 176.752 176.300 -0.007 0.000 1.082 186 R CA 1.121 57.217 56.100 -0.007 0.000 1.017 186 R CB -0.092 30.204 30.300 -0.007 0.000 0.860 186 R HN 0.564 nan 8.270 nan 0.000 0.473 187 E N 0.257 120.454 120.200 -0.005 0.000 2.989 187 E HA 0.353 4.704 4.350 0.002 0.000 0.182 187 E C -0.893 175.701 176.600 -0.009 0.000 0.730 187 E CA -1.152 55.245 56.400 -0.006 0.000 1.204 187 E CB 0.857 30.556 29.700 -0.001 0.000 1.863 187 E HN -0.162 nan 8.360 nan 0.000 0.366 188 K N -0.664 119.728 120.400 -0.013 0.000 6.984 188 K HA 0.037 4.358 4.320 0.002 0.000 0.664 188 K C -1.119 175.498 176.600 0.027 0.000 2.558 188 K CA 0.495 56.782 56.287 0.001 0.000 1.934 188 K CB -1.254 31.251 32.500 0.008 0.000 2.338 188 K HN 0.701 nan 8.250 nan 0.000 0.216 189 A N 0.544 123.392 122.820 0.047 0.000 2.452 189 A HA 0.708 5.029 4.320 0.002 0.000 0.294 189 A C -1.273 176.397 177.584 0.144 0.000 1.010 189 A CA -0.351 51.749 52.037 0.105 0.000 0.613 189 A CB 0.534 19.599 19.000 0.109 0.000 1.363 189 A HN 1.508 nan 8.150 nan 0.000 0.463 190 A N -0.250 122.695 122.820 0.207 0.000 2.406 190 A HA 0.699 5.020 4.320 0.002 0.000 0.243 190 A C -0.212 177.548 177.584 0.292 0.000 1.082 190 A CA 0.698 52.865 52.037 0.217 0.000 0.786 190 A CB 0.073 19.184 19.000 0.185 0.000 1.029 190 A HN 1.997 nan 8.150 nan 0.000 0.495 191 F N -0.479 119.507 119.950 0.060 0.000 3.305 191 F HA 0.401 4.929 4.527 0.002 0.000 0.330 191 F C -0.428 175.407 175.800 0.059 0.000 1.233 191 F CA -1.198 56.836 58.000 0.057 0.000 0.962 191 F CB 0.644 39.680 39.000 0.059 0.000 1.540 191 F HN 0.507 nan 8.300 nan 0.000 0.524 192 K N 1.328 121.300 120.400 -0.713 0.000 2.436 192 K HA 0.396 4.717 4.320 0.002 0.000 0.282 192 K C 0.454 176.971 176.600 -0.139 0.000 1.044 192 K CA 1.100 57.081 56.287 -0.511 0.000 1.028 192 K CB -0.426 31.631 32.500 -0.739 0.000 0.919 192 K HN 0.902 nan 8.250 nan 0.000 0.474 193 G N 3.296 112.066 108.800 -0.050 0.000 2.218 193 G HA2 -0.196 3.765 3.960 0.002 0.000 0.216 193 G HA3 -0.196 3.765 3.960 0.002 0.000 0.216 193 G C 0.412 175.369 174.900 0.096 0.000 0.994 193 G CA -0.043 45.077 45.100 0.033 0.000 0.637 193 G HN 0.628 nan 8.290 nan 0.000 0.505 194 D N 0.789 121.247 120.400 0.097 0.000 2.354 194 D HA 0.245 4.886 4.640 0.002 0.000 0.209 194 D C 1.317 177.681 176.300 0.107 0.000 1.015 194 D CA 0.597 54.676 54.000 0.132 0.000 0.867 194 D CB 0.181 41.062 40.800 0.136 0.000 0.933 194 D HN 0.269 nan 8.370 nan 0.000 0.520 195 S N -0.293 115.462 115.700 0.091 0.000 2.811 195 S HA 0.268 4.739 4.470 0.002 0.000 0.325 195 S C 1.394 176.032 174.600 0.064 0.000 1.224 195 S CA 0.959 59.231 58.200 0.120 0.000 1.125 195 S CB 0.051 63.456 63.200 0.342 0.000 0.867 195 S HN 0.514 nan 8.310 nan 0.000 0.512 196 G N 3.208 112.038 108.800 0.051 0.000 2.352 196 G HA2 -0.145 3.816 3.960 0.002 0.000 0.204 196 G HA3 -0.145 3.816 3.960 0.002 0.000 0.204 196 G C 0.402 175.442 174.900 0.233 0.000 1.004 196 G CA -0.227 44.928 45.100 0.092 0.000 0.648 196 G HN 1.105 nan 8.290 nan 0.000 0.491 197 G N 2.216 111.146 108.800 0.216 0.000 2.414 197 G HA2 0.482 4.443 3.960 0.002 0.000 0.236 197 G HA3 0.482 4.443 3.960 0.002 0.000 0.236 197 G C -1.823 173.189 174.900 0.188 0.000 1.293 197 G CA 0.245 45.494 45.100 0.248 0.000 0.869 197 G HN 0.401 nan 8.290 nan 0.000 0.556 198 P HA 0.215 nan 4.420 nan 0.000 0.282 198 P C -0.644 176.570 177.300 -0.145 0.000 1.249 198 P CA -0.769 62.103 63.100 -0.380 0.000 0.806 198 P CB 1.867 32.753 31.700 -1.356 0.000 0.984 199 L N 4.506 125.642 121.223 -0.145 0.000 2.287 199 L HA 0.293 4.634 4.340 0.002 0.000 0.280 199 L C -0.679 176.074 176.870 -0.196 0.000 1.055 199 L CA -0.484 54.214 54.840 -0.237 0.000 0.863 199 L CB -0.567 41.105 42.059 -0.646 0.000 1.245 199 L HN 0.141 nan 8.230 nan 0.000 0.432 200 L N 4.579 125.708 121.223 -0.156 0.000 2.313 200 L HA 0.451 4.792 4.340 0.002 0.000 0.282 200 L C -0.465 176.368 176.870 -0.062 0.000 1.092 200 L CA -0.199 54.573 54.840 -0.113 0.000 0.831 200 L CB 0.533 42.518 42.059 -0.123 0.000 1.159 200 L HN 0.501 nan 8.230 nan 0.000 0.442 201 c N 3.327 121.929 118.600 0.004 0.000 2.346 201 c HA 0.434 5.005 4.570 0.002 0.000 0.326 201 c C 0.192 174.303 174.090 0.035 0.000 1.224 201 c CA -0.910 55.401 56.329 -0.029 0.000 1.408 201 c CB 0.312 42.726 42.510 -0.159 0.000 2.089 201 c HN 0.975 nan 8.230 nan 0.000 0.456 202 N N 2.967 121.669 118.700 0.004 0.000 2.816 202 N HA -0.162 4.579 4.740 0.002 0.000 0.247 202 N C -0.086 175.439 175.510 0.024 0.000 1.100 202 N CA 1.021 54.082 53.050 0.017 0.000 0.687 202 N CB -1.215 37.292 38.487 0.032 0.000 1.003 202 N HN 0.955 nan 8.380 nan 0.000 0.554 203 N N -2.941 115.765 118.700 0.010 0.000 2.725 203 N HA -0.187 4.554 4.740 0.002 0.000 0.249 203 N C -0.313 175.178 175.510 -0.032 0.000 1.103 203 N CA 1.331 54.380 53.050 -0.002 0.000 0.707 203 N CB -1.321 37.175 38.487 0.016 0.000 1.043 203 N HN 0.423 nan 8.380 nan 0.000 0.553 210 H N 1.477 120.461 119.070 -0.143 0.000 2.451 210 H HA 0.231 4.788 4.556 0.002 0.000 0.294 210 H C 1.281 176.599 175.328 -0.016 0.000 1.028 210 H CA 1.820 57.831 56.048 -0.062 0.000 1.349 210 H CB 1.104 30.818 29.762 -0.080 0.000 1.444 210 H HN 0.779 nan 8.280 nan 0.000 0.538 211 G N 0.017 108.850 108.800 0.055 0.000 2.714 211 G HA2 0.574 4.535 3.960 0.002 0.000 0.292 211 G HA3 0.574 4.535 3.960 0.002 0.000 0.292 211 G C -1.203 173.850 174.900 0.254 0.000 1.308 211 G CA -0.573 44.623 45.100 0.161 0.000 0.964 211 G HN 0.074 nan 8.290 nan 0.000 0.484 212 I N 0.378 121.208 120.570 0.434 0.000 2.478 212 I HA 0.232 4.403 4.170 0.002 0.000 0.287 212 I C -0.155 176.040 176.117 0.132 0.000 1.042 212 I CA -1.041 60.454 61.300 0.325 0.000 1.067 212 I CB 2.362 40.507 38.000 0.242 0.000 1.233 212 I HN 0.166 nan 8.210 nan 0.000 0.431 213 V N 4.587 124.440 119.914 -0.102 0.000 2.486 213 V HA -0.051 4.070 4.120 0.002 0.000 0.290 213 V C 0.971 176.909 176.094 -0.259 0.000 0.991 213 V CA 0.579 62.494 62.300 -0.641 0.000 1.142 213 V CB 0.286 31.916 31.823 -0.322 0.000 0.926 213 V HN 0.990 nan 8.190 nan 0.000 0.472 214 S N 4.031 119.542 115.700 -0.315 0.000 2.460 214 S HA 0.303 4.774 4.470 0.002 0.000 0.185 214 S C 0.223 174.874 174.600 0.084 0.000 0.908 214 S CA 0.619 58.821 58.200 0.003 0.000 0.894 214 S CB 0.251 63.417 63.200 -0.057 0.000 0.855 214 S HN 0.850 nan 8.310 nan 0.000 0.574 215 Y N -1.848 118.371 120.300 -0.135 0.000 2.818 215 Y HA 0.827 5.378 4.550 0.001 0.000 0.322 215 Y C -0.072 175.773 175.900 -0.091 0.000 1.323 215 Y CA -0.608 57.427 58.100 -0.108 0.000 1.090 215 Y CB 0.714 39.116 38.460 -0.097 0.000 1.328 215 Y HN 0.537 nan 8.280 nan 0.000 0.482 216 G N -0.108 108.890 108.800 0.331 0.000 2.340 216 G HA2 0.292 4.253 3.960 0.002 0.000 0.299 216 G HA3 0.292 4.253 3.960 0.002 0.000 0.299 216 G C -2.047 173.206 174.900 0.589 0.000 1.291 216 G CA -1.471 43.919 45.100 0.483 0.000 0.841 216 G HN 0.547 nan 8.290 nan 0.000 0.500 217 K N 1.023 121.706 120.400 0.472 0.000 2.436 217 K HA 0.176 4.497 4.320 0.002 0.000 0.282 217 K C 1.001 177.765 176.600 0.274 0.000 1.044 217 K CA 0.062 56.500 56.287 0.252 0.000 1.028 217 K CB 1.114 33.669 32.500 0.092 0.000 0.919 217 K HN 0.320 nan 8.250 nan 0.000 0.474 218 S N 1.416 117.257 115.700 0.234 0.000 2.571 218 S HA -0.105 4.366 4.470 0.002 0.000 0.245 218 S C 1.609 176.400 174.600 0.319 0.000 0.976 218 S CA 1.275 59.630 58.200 0.260 0.000 0.954 218 S CB -0.148 63.142 63.200 0.150 0.000 0.756 218 S HN 0.711 nan 8.310 nan 0.000 0.535 219 S N -0.116 115.706 115.700 0.204 0.000 2.524 219 S HA 0.361 4.832 4.470 0.002 0.000 0.216 219 S C 1.643 176.200 174.600 -0.073 0.000 0.987 219 S CA 0.513 58.766 58.200 0.089 0.000 0.909 219 S CB -0.037 63.180 63.200 0.029 0.000 0.781 219 S HN 0.663 nan 8.310 nan 0.000 0.521 220 G N 0.746 109.532 108.800 -0.024 0.000 2.179 220 G HA2 -0.277 3.684 3.960 0.002 0.000 0.260 220 G HA3 -0.277 3.684 3.960 0.002 0.000 0.260 220 G C 0.207 175.002 174.900 -0.175 0.000 0.977 220 G CA 0.200 45.052 45.100 -0.413 0.000 0.641 220 G HN 0.654 nan 8.290 nan 0.000 0.533 225 P HA 0.279 nan 4.420 nan 0.000 0.272 225 P C -0.501 176.971 177.300 0.285 0.000 1.254 225 P CA 0.118 63.312 63.100 0.158 0.000 0.795 225 P CB 0.434 32.216 31.700 0.138 0.000 1.022 226 E N -1.655 118.717 120.200 0.287 0.000 2.416 226 E HA 0.571 4.922 4.350 0.002 0.000 0.273 226 E C -1.329 175.292 176.600 0.035 0.000 0.935 226 E CA -1.204 55.336 56.400 0.234 0.000 0.784 226 E CB 1.145 30.940 29.700 0.158 0.000 1.301 226 E HN -0.066 nan 8.360 nan 0.000 0.454 227 V N 1.679 121.332 119.914 -0.434 0.000 2.465 227 V HA 0.386 4.507 4.120 0.002 0.000 0.279 227 V C -0.984 174.874 176.094 -0.393 0.000 1.045 227 V CA -0.188 61.787 62.300 -0.543 0.000 0.938 227 V CB 0.328 31.288 31.823 -1.439 0.000 0.986 227 V HN 0.514 nan 8.190 nan 0.000 0.467 228 F N 1.480 121.332 119.950 -0.163 0.000 2.563 228 F HA 0.476 5.004 4.527 0.002 0.000 0.316 228 F C 0.608 176.385 175.800 -0.038 0.000 1.076 228 F CA -0.567 57.392 58.000 -0.068 0.000 0.921 228 F CB 2.272 41.266 39.000 -0.009 0.000 1.209 228 F HN 0.408 nan 8.300 nan 0.000 0.462 229 T N 2.084 116.756 114.554 0.197 0.000 2.794 229 T HA 0.223 4.574 4.350 0.002 0.000 0.296 229 T C 0.087 174.941 174.700 0.257 0.000 0.949 229 T CA -0.592 61.612 62.100 0.172 0.000 1.101 229 T CB 0.583 69.506 68.868 0.092 0.000 0.905 229 T HN 0.458 nan 8.240 nan 0.000 0.516 230 R N 3.374 124.051 120.500 0.294 0.000 2.325 230 R HA 0.245 4.586 4.340 0.002 0.000 0.323 230 R C 0.931 177.471 176.300 0.399 0.000 1.177 230 R CA -0.232 56.037 56.100 0.281 0.000 1.018 230 R CB -0.294 30.114 30.300 0.181 0.000 1.070 230 R HN 0.578 nan 8.270 nan 0.000 0.495 231 V N 2.454 122.565 119.914 0.327 0.000 2.343 231 V HA -0.273 3.848 4.120 0.002 0.000 0.247 231 V C 2.287 178.534 176.094 0.254 0.000 1.051 231 V CA 2.185 64.691 62.300 0.343 0.000 1.036 231 V CB -0.482 31.489 31.823 0.248 0.000 0.654 231 V HN 0.871 nan 8.190 nan 0.000 0.451 232 S N 0.720 116.503 115.700 0.139 0.000 2.462 232 S HA -0.207 4.264 4.470 0.002 0.000 0.243 232 S C 1.821 176.440 174.600 0.032 0.000 1.003 232 S CA 1.989 60.228 58.200 0.065 0.000 0.970 232 S CB -0.387 62.853 63.200 0.066 0.000 0.762 232 S HN 0.705 nan 8.310 nan 0.000 0.510 233 S N -0.162 115.535 115.700 -0.005 0.000 2.492 233 S HA 0.314 4.785 4.470 0.002 0.000 0.218 233 S C 0.518 174.904 174.600 -0.357 0.000 1.016 233 S CA -0.171 57.889 58.200 -0.234 0.000 0.916 233 S CB -0.266 62.679 63.200 -0.425 0.000 0.791 233 S HN 0.581 nan 8.310 nan 0.000 0.513 234 F N 1.554 121.577 119.950 0.121 0.000 2.819 234 F HA 0.406 4.934 4.527 0.002 0.000 0.294 234 F C 1.195 177.104 175.800 0.181 0.000 1.166 234 F CA -0.445 57.660 58.000 0.175 0.000 1.374 234 F CB -0.080 39.041 39.000 0.201 0.000 0.956 234 F HN 0.074 nan 8.300 nan 0.000 0.509 235 L N 1.398 122.735 121.223 0.190 0.000 2.023 235 L HA 0.011 4.352 4.340 0.002 0.000 0.205 235 L C -0.142 176.783 176.870 0.092 0.000 1.073 235 L CA 1.662 56.572 54.840 0.117 0.000 0.745 235 L CB -2.058 40.032 42.059 0.051 0.000 0.900 235 L HN 0.023 nan 8.230 nan 0.000 0.435 236 P HA -0.252 nan 4.420 nan 0.000 0.215 236 P C 1.517 178.869 177.300 0.086 0.000 1.163 236 P CA 1.668 64.808 63.100 0.068 0.000 0.894 236 P CB -0.327 31.418 31.700 0.076 0.000 0.791 237 W N 0.139 121.431 121.300 -0.013 0.000 2.354 237 W HA -0.159 4.502 4.660 0.001 0.000 0.315 237 W C 2.188 178.658 176.519 -0.083 0.000 1.206 237 W CA 1.276 58.589 57.345 -0.053 0.000 1.290 237 W CB -1.069 28.338 29.460 -0.087 0.000 1.152 237 W HN -0.208 nan 8.180 nan 0.000 0.489 238 I N 0.900 121.468 120.570 -0.004 0.000 2.113 238 I HA -0.464 3.707 4.170 0.002 0.000 0.242 238 I C 2.926 178.801 176.117 -0.404 0.000 1.064 238 I CA 2.859 64.006 61.300 -0.255 0.000 1.320 238 I CB -1.040 36.956 38.000 -0.006 0.000 1.028 238 I HN 0.161 nan 8.210 nan 0.000 0.406 239 R N -0.044 120.312 120.500 -0.240 0.000 2.070 239 R HA -0.163 4.178 4.340 0.002 0.000 0.233 239 R C 2.162 178.291 176.300 -0.284 0.000 1.137 239 R CA 2.215 58.173 56.100 -0.237 0.000 0.945 239 R CB -2.132 28.089 30.300 -0.131 0.000 0.845 239 R HN 0.400 nan 8.270 nan 0.000 0.430 240 T N 0.330 114.731 114.554 -0.254 0.000 2.720 240 T HA -0.171 4.180 4.350 0.002 0.000 0.268 240 T C 2.076 176.571 174.700 -0.342 0.000 1.037 240 T CA 2.028 63.987 62.100 -0.236 0.000 1.144 240 T CB -0.397 68.376 68.868 -0.158 0.000 0.864 240 T HN 0.634 nan 8.240 nan 0.000 0.444 241 T N 2.083 116.283 114.554 -0.590 0.000 2.777 241 T HA 0.063 4.414 4.350 0.002 0.000 0.266 241 T C 2.086 176.463 174.700 -0.538 0.000 1.040 241 T CA 1.004 62.718 62.100 -0.644 0.000 1.141 241 T CB -0.245 67.929 68.868 -1.157 0.000 0.868 241 T HN 0.342 nan 8.240 nan 0.000 0.444 242 M N 0.535 119.692 119.600 -0.739 0.000 2.123 242 M HA 0.066 4.547 4.480 0.002 0.000 0.263 242 M C 1.643 177.697 176.300 -0.410 0.000 1.069 242 M CA 0.784 55.502 55.300 -0.969 0.000 1.133 242 M CB -0.349 31.604 32.600 -1.078 0.000 1.356 242 M HN 0.137 nan 8.290 nan 0.000 0.415 243 R N 0.000 120.320 120.500 -0.301 0.000 2.786 243 R HA 0.000 4.341 4.340 0.002 0.000 0.208 243 R CA 0.000 56.003 56.100 -0.161 0.000 0.921 243 R CB 0.000 30.215 30.300 -0.142 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535