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 1au8_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 PWIRTTMRS 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 0.000 176.155 176.117 0.063 0.000 1.063 16 I CA 0.000 61.364 61.300 0.107 0.000 1.566 16 I CB 0.000 38.027 38.000 0.045 0.000 1.214 17 I N 4.364 124.949 120.570 0.026 0.000 2.353 17 I HA 0.500 4.672 4.170 0.003 0.000 0.293 17 I C 1.254 177.353 176.117 -0.031 0.000 0.992 17 I CA 0.149 61.416 61.300 -0.055 0.000 1.268 17 I CB 1.673 39.574 38.000 -0.166 0.000 1.387 17 I HN 0.912 nan 8.210 nan 0.000 0.478 18 G N 4.083 112.862 108.800 -0.034 0.000 2.160 18 G HA2 -0.186 3.776 3.960 0.003 0.000 0.251 18 G HA3 -0.186 3.776 3.960 0.003 0.000 0.251 18 G C 0.356 175.248 174.900 -0.013 0.000 1.008 18 G CA 0.155 45.241 45.100 -0.024 0.000 0.724 18 G HN 0.973 nan 8.290 nan 0.000 0.514 19 G N -0.694 108.100 108.800 -0.010 0.000 2.671 19 G HA2 0.829 4.791 3.960 0.003 0.000 0.275 19 G HA3 0.829 4.791 3.960 0.003 0.000 0.275 19 G C 0.079 174.970 174.900 -0.014 0.000 1.368 19 G CA -0.267 44.827 45.100 -0.010 0.000 1.044 19 G HN 0.969 nan 8.290 nan 0.000 0.543 20 R N -0.423 120.066 120.500 -0.019 0.000 2.795 20 R HA 0.490 4.832 4.340 0.003 0.000 0.275 20 R C -0.944 175.341 176.300 -0.026 0.000 0.981 20 R CA -0.706 55.383 56.100 -0.018 0.000 0.917 20 R CB 1.897 32.188 30.300 -0.015 0.000 1.202 20 R HN 0.539 nan 8.270 nan 0.000 0.469 21 E N 1.659 121.849 120.200 -0.016 0.000 2.376 21 E HA 0.085 4.437 4.350 0.003 0.000 0.266 21 E C -0.710 175.892 176.600 0.003 0.000 1.009 21 E CA -0.163 56.233 56.400 -0.007 0.000 0.902 21 E CB 0.861 30.581 29.700 0.033 0.000 0.972 21 E HN 0.547 nan 8.360 nan 0.000 0.439 22 S N 3.509 119.210 115.700 0.002 0.000 2.572 22 S HA 0.041 4.513 4.470 0.003 0.000 0.279 22 S C 0.255 174.851 174.600 -0.008 0.000 1.341 22 S CA -0.417 57.777 58.200 -0.011 0.000 1.043 22 S CB 0.760 63.928 63.200 -0.054 0.000 0.887 22 S HN 0.533 nan 8.310 nan 0.000 0.516 23 R N 2.439 122.902 120.500 -0.063 0.000 2.502 23 R HA 0.058 4.400 4.340 0.003 0.000 0.292 23 R C -2.648 173.514 176.300 -0.230 0.000 0.998 23 R CA -1.175 54.849 56.100 -0.125 0.000 1.056 23 R CB -0.211 30.042 30.300 -0.078 0.000 0.939 23 R HN 0.263 nan 8.270 nan 0.000 0.411 24 P HA -0.096 nan 4.420 nan 0.000 0.261 24 P C -0.947 176.142 177.300 -0.352 0.000 1.173 24 P CA 0.711 63.364 63.100 -0.746 0.000 0.760 24 P CB 0.291 31.530 31.700 -0.768 0.000 0.783 25 H N 0.321 119.365 119.070 -0.043 0.000 2.958 25 H HA -0.145 4.411 4.556 0.000 0.000 0.274 25 H C 0.954 176.255 175.328 -0.046 0.000 1.184 25 H CA 1.219 57.255 56.048 -0.019 0.000 1.143 25 H CB -2.078 27.674 29.762 -0.016 0.000 1.297 25 H HN 0.549 nan 8.280 nan 0.000 0.356 26 S N -0.314 115.370 115.700 -0.027 0.000 2.558 26 S HA 0.134 4.606 4.470 0.003 0.000 0.217 26 S C 0.990 175.548 174.600 -0.071 0.000 0.975 26 S CA -0.118 58.066 58.200 -0.027 0.000 0.912 26 S CB 0.508 63.688 63.200 -0.033 0.000 0.776 26 S HN 0.388 nan 8.310 nan 0.000 0.526 27 R N 1.824 122.215 120.500 -0.181 0.000 2.629 27 R HA 0.281 4.623 4.340 0.003 0.000 0.277 27 R C -2.397 173.535 176.300 -0.614 0.000 1.637 27 R CA -1.518 54.270 56.100 -0.520 0.000 1.663 27 R CB 1.052 31.069 30.300 -0.472 0.000 1.228 27 R HN 0.252 nan 8.270 nan 0.000 0.632 28 P HA -0.162 nan 4.420 nan 0.000 0.236 28 P C 0.255 177.525 177.300 -0.051 0.000 1.172 28 P CA 1.039 64.075 63.100 -0.107 0.000 0.759 28 P CB 0.090 31.802 31.700 0.021 0.000 0.843 29 Y N -3.627 116.766 120.300 0.155 0.000 2.462 29 Y HA 0.360 4.913 4.550 0.006 0.000 0.261 29 Y C 1.184 177.233 175.900 0.248 0.000 1.146 29 Y CA -0.949 57.264 58.100 0.189 0.000 1.283 29 Y CB -0.948 37.628 38.460 0.194 0.000 1.090 29 Y HN -0.258 nan 8.280 nan 0.000 0.526 30 M N 2.107 121.734 119.600 0.045 0.000 2.228 30 M HA 0.433 4.915 4.480 0.003 0.000 0.351 30 M C -0.052 176.482 176.300 0.390 0.000 1.233 30 M CA -0.389 55.081 55.300 0.283 0.000 1.129 30 M CB 0.547 33.241 32.600 0.157 0.000 1.604 30 M HN 0.388 nan 8.290 nan 0.000 0.457 31 A N 4.276 127.357 122.820 0.434 0.000 2.365 31 A HA 0.643 4.965 4.320 0.003 0.000 0.318 31 A C -1.728 176.031 177.584 0.292 0.000 1.091 31 A CA -0.592 51.622 52.037 0.295 0.000 0.763 31 A CB 1.248 20.363 19.000 0.191 0.000 1.248 31 A HN 0.721 nan 8.150 nan 0.000 0.442 32 Y N 2.557 122.796 120.300 -0.102 0.000 2.335 32 Y HA 0.642 5.196 4.550 0.006 0.000 0.338 32 Y C -1.073 174.738 175.900 -0.148 0.000 0.977 32 Y CA -1.004 56.925 58.100 -0.285 0.000 1.114 32 Y CB 1.189 39.199 38.460 -0.750 0.000 1.182 32 Y HN 0.557 nan 8.280 nan 0.000 0.463 33 L N 6.738 127.615 121.223 -0.577 0.000 2.305 33 L HA 0.471 4.813 4.340 0.003 0.000 0.284 33 L C -0.915 175.594 176.870 -0.602 0.000 1.013 33 L CA -0.912 53.660 54.840 -0.448 0.000 0.819 33 L CB 1.655 43.556 42.059 -0.263 0.000 1.227 33 L HN 0.591 nan 8.230 nan 0.000 0.417 34 Q N 3.812 123.359 119.800 -0.422 0.000 2.398 34 Q HA 0.378 4.721 4.340 0.003 0.000 0.251 34 Q C 0.264 176.126 176.000 -0.230 0.000 0.999 34 Q CA 0.051 55.664 55.803 -0.317 0.000 0.874 34 Q CB 1.740 30.358 28.738 -0.200 0.000 1.215 34 Q HN 0.605 nan 8.270 nan 0.000 0.470 35 I N 3.040 123.477 120.570 -0.222 0.000 3.891 35 I HA 0.111 4.283 4.170 0.003 0.000 0.331 35 I C -1.650 174.359 176.117 -0.180 0.000 1.406 35 I CA -1.277 59.896 61.300 -0.211 0.000 1.139 35 I CB -0.510 37.361 38.000 -0.215 0.000 1.056 35 I HN 0.475 nan 8.210 nan 0.000 0.399 36 P HA -0.233 nan 4.420 nan 0.000 0.279 36 P C 0.160 177.430 177.300 -0.051 0.000 1.322 36 P CA 0.263 63.335 63.100 -0.046 0.000 0.923 36 P CB 0.556 32.235 31.700 -0.034 0.000 0.886 37 A N 0.096 122.887 122.820 -0.048 0.000 2.752 37 A HA 0.414 4.736 4.320 0.003 0.000 0.292 37 A C 1.279 178.842 177.584 -0.035 0.000 1.597 37 A CA 0.647 52.655 52.037 -0.048 0.000 1.241 37 A CB -1.937 17.036 19.000 -0.045 0.000 1.061 37 A HN 0.883 nan 8.150 nan 0.000 0.576 38 G N 0.714 109.489 108.800 -0.042 0.000 2.731 38 G HA2 -0.128 3.834 3.960 0.003 0.000 0.219 38 G HA3 -0.128 3.834 3.960 0.003 0.000 0.219 38 G C 0.833 175.712 174.900 -0.036 0.000 0.989 38 G CA 0.341 45.424 45.100 -0.029 0.000 0.871 38 G HN 0.483 nan 8.290 nan 0.000 0.591 39 Q N 0.579 120.347 119.800 -0.052 0.000 2.084 39 Q HA 0.104 4.446 4.340 0.003 0.000 0.202 39 Q C 0.775 176.744 176.000 -0.052 0.000 0.978 39 Q CA 1.979 57.751 55.803 -0.052 0.000 0.844 39 Q CB 0.059 28.757 28.738 -0.068 0.000 0.898 39 Q HN 0.758 nan 8.270 nan 0.000 0.426 40 S N -0.872 114.784 115.700 -0.073 0.000 2.558 40 S HA 0.507 4.979 4.470 0.003 0.000 0.277 40 S C -1.833 172.695 174.600 -0.120 0.000 1.143 40 S CA -0.931 57.225 58.200 -0.074 0.000 0.865 40 S CB 1.088 64.248 63.200 -0.067 0.000 1.102 40 S HN 0.365 nan 8.310 nan 0.000 0.454 41 R N 1.961 122.393 120.500 -0.114 0.000 2.725 41 R HA 0.897 5.240 4.340 0.003 0.000 0.277 41 R C -1.312 174.899 176.300 -0.147 0.000 0.987 41 R CA -0.451 55.528 56.100 -0.202 0.000 0.901 41 R CB 0.488 30.684 30.300 -0.174 0.000 1.207 41 R HN 0.636 nan 8.270 nan 0.000 0.463 42 c N -0.326 118.144 118.600 -0.217 0.000 3.323 42 c HA 0.852 5.424 4.570 0.003 0.000 0.324 42 c C 0.394 174.454 174.090 -0.049 0.000 1.428 42 c CA -0.122 56.145 56.329 -0.103 0.000 1.368 42 c CB 2.212 44.641 42.510 -0.136 0.000 1.731 42 c HN 1.048 nan 8.230 nan 0.000 0.455 43 G N -0.653 108.199 108.800 0.086 0.000 2.820 43 G HA2 0.843 4.805 3.960 0.003 0.000 0.291 43 G HA3 0.843 4.805 3.960 0.003 0.000 0.291 43 G C -0.479 174.530 174.900 0.182 0.000 1.323 43 G CA 0.092 45.330 45.100 0.230 0.000 1.055 43 G HN 1.449 nan 8.290 nan 0.000 0.520 44 G N -1.960 107.015 108.800 0.292 0.000 2.441 44 G HA2 0.652 4.614 3.960 0.003 0.000 0.294 44 G HA3 0.652 4.614 3.960 0.003 0.000 0.294 44 G C -1.663 173.513 174.900 0.459 0.000 1.393 44 G CA -0.454 44.805 45.100 0.265 0.000 0.796 44 G HN 1.339 nan 8.290 nan 0.000 0.494 45 F N -1.398 118.663 119.950 0.185 0.000 2.608 45 F HA 0.771 5.300 4.527 0.003 0.000 0.309 45 F C -1.014 174.901 175.800 0.192 0.000 1.103 45 F CA -1.668 56.477 58.000 0.241 0.000 0.954 45 F CB 1.569 40.734 39.000 0.275 0.000 1.267 45 F HN 0.474 nan 8.300 nan 0.000 0.444 46 L N 3.635 125.051 121.223 0.322 0.000 2.410 46 L HA 0.441 4.783 4.340 0.003 0.000 0.273 46 L C 0.645 177.640 176.870 0.207 0.000 1.144 46 L CA 0.111 55.073 54.840 0.203 0.000 0.863 46 L CB 1.294 43.485 42.059 0.220 0.000 1.140 46 L HN 0.790 nan 8.230 nan 0.000 0.463 47 V N 1.677 121.662 119.914 0.118 0.000 3.556 47 V HA 0.519 4.642 4.120 0.003 0.000 0.287 47 V C 0.573 176.725 176.094 0.095 0.000 1.422 47 V CA -0.289 62.073 62.300 0.104 0.000 1.038 47 V CB -0.303 31.539 31.823 0.031 0.000 0.850 47 V HN 0.818 nan 8.190 nan 0.000 0.437 48 R N -0.572 120.003 120.500 0.126 0.000 2.728 48 R HA 0.330 4.672 4.340 0.003 0.000 0.274 48 R C -0.099 176.275 176.300 0.124 0.000 1.032 48 R CA -0.395 55.782 56.100 0.128 0.000 0.866 48 R CB 1.432 31.830 30.300 0.162 0.000 1.263 48 R HN 0.010 nan 8.270 nan 0.000 0.475 49 E N 0.290 120.546 120.200 0.093 0.000 2.333 49 E HA -0.146 4.206 4.350 0.003 0.000 0.198 49 E C 0.256 176.870 176.600 0.023 0.000 1.007 49 E CA 1.575 58.009 56.400 0.056 0.000 0.845 49 E CB 0.103 29.828 29.700 0.041 0.000 0.766 49 E HN 0.473 nan 8.360 nan 0.000 0.507 50 D N -1.336 119.076 120.400 0.021 0.000 2.503 50 D HA 0.038 4.680 4.640 0.003 0.000 0.218 50 D C -0.439 175.662 176.300 -0.331 0.000 1.183 50 D CA -0.261 53.655 54.000 -0.140 0.000 0.827 50 D CB -0.105 40.589 40.800 -0.177 0.000 1.034 50 D HN -0.012 nan 8.370 nan 0.000 0.510 51 F N 0.320 120.252 119.950 -0.030 0.000 2.569 51 F HA 0.493 5.022 4.527 0.003 0.000 0.312 51 F C -0.471 175.292 175.800 -0.062 0.000 1.109 51 F CA -1.039 56.929 58.000 -0.053 0.000 0.919 51 F CB 2.607 41.564 39.000 -0.072 0.000 1.211 51 F HN -0.337 nan 8.300 nan 0.000 0.446 52 V N 4.510 124.490 119.914 0.109 0.000 2.540 52 V HA 0.465 4.587 4.120 0.003 0.000 0.302 52 V C -1.008 175.027 176.094 -0.097 0.000 1.035 52 V CA -0.771 61.522 62.300 -0.012 0.000 0.873 52 V CB 2.049 33.863 31.823 -0.016 0.000 0.992 52 V HN 0.513 nan 8.190 nan 0.000 0.428 53 L N 4.705 125.717 121.223 -0.351 0.000 2.309 53 L HA 0.857 5.199 4.340 0.003 0.000 0.282 53 L C 0.065 176.658 176.870 -0.461 0.000 1.036 53 L CA 1.033 55.600 54.840 -0.455 0.000 0.806 53 L CB 1.730 43.337 42.059 -0.752 0.000 1.220 53 L HN 0.892 nan 8.230 nan 0.000 0.429 54 T N 2.760 117.198 114.554 -0.194 0.000 2.637 54 T HA 0.789 5.141 4.350 0.003 0.000 0.303 54 T C -1.417 173.239 174.700 -0.072 0.000 1.288 54 T CA -0.025 62.023 62.100 -0.087 0.000 1.040 54 T CB 0.866 69.689 68.868 -0.074 0.000 1.644 54 T HN 0.821 nan 8.240 nan 0.000 0.480 55 A N 0.534 123.287 122.820 -0.112 0.000 2.327 55 A HA 0.728 5.051 4.320 0.003 0.000 0.283 55 A C 1.463 178.900 177.584 -0.246 0.000 1.127 55 A CA 0.257 52.191 52.037 -0.172 0.000 0.810 55 A CB 0.320 19.168 19.000 -0.254 0.000 1.066 55 A HN 1.260 nan 8.150 nan 0.000 0.492 56 A N 1.179 123.820 122.820 -0.298 0.000 2.019 56 A HA -0.140 4.182 4.320 0.003 0.000 0.219 56 A C 1.742 179.031 177.584 -0.491 0.000 1.164 56 A CA 1.684 53.423 52.037 -0.496 0.000 0.644 56 A CB -0.934 17.496 19.000 -0.951 0.000 0.805 56 A HN 1.082 nan 8.150 nan 0.000 0.449 57 H N -2.151 116.729 119.070 -0.316 0.000 2.546 57 H HA -0.021 4.537 4.556 0.004 0.000 0.277 57 H C 1.148 176.487 175.328 0.019 0.000 1.004 57 H CA 1.252 57.276 56.048 -0.039 0.000 1.231 57 H CB -0.519 29.316 29.762 0.121 0.000 1.382 57 H HN 0.396 nan 8.280 nan 0.000 0.580 58 c N 0.938 119.360 118.600 -0.296 0.000 2.613 58 c HA 0.067 4.639 4.570 0.003 0.000 0.273 58 c C 0.901 174.946 174.090 -0.076 0.000 1.304 58 c CA -1.008 55.195 56.329 -0.210 0.000 1.702 58 c CB -2.476 39.867 42.510 -0.277 0.000 1.792 58 c HN 0.622 nan 8.230 nan 0.000 0.588 59 W N 1.711 122.918 121.300 -0.156 0.000 2.231 59 W HA 0.433 5.095 4.660 0.004 0.000 0.341 59 W C 0.526 177.004 176.519 -0.067 0.000 1.298 59 W CA 1.585 58.865 57.345 -0.109 0.000 1.266 59 W CB 0.353 29.750 29.460 -0.104 0.000 1.172 59 W HN 0.313 nan 8.180 nan 0.000 0.568 60 G N 3.116 111.151 108.800 -1.276 0.000 2.677 60 G HA2 0.450 4.412 3.960 0.003 0.000 0.291 60 G HA3 0.450 4.412 3.960 0.003 0.000 0.291 60 G C -0.852 173.188 174.900 -1.433 0.000 1.435 60 G CA -0.415 43.986 45.100 -1.165 0.000 0.826 60 G HN 0.801 nan 8.290 nan 0.000 0.491 64 I N 2.240 122.690 120.570 -0.200 0.000 2.447 64 I HA 0.266 4.438 4.170 0.003 0.000 0.287 64 I C -0.532 175.502 176.117 -0.138 0.000 1.023 64 I CA -0.780 60.407 61.300 -0.188 0.000 1.083 64 I CB 1.877 39.754 38.000 -0.204 0.000 1.245 64 I HN 0.396 nan 8.210 nan 0.000 0.434 65 N N 6.044 124.665 118.700 -0.132 0.000 2.437 65 N HA 0.365 5.107 4.740 0.003 0.000 0.259 65 N C -1.095 174.370 175.510 -0.076 0.000 0.983 65 N CA -0.296 52.699 53.050 -0.091 0.000 0.937 65 N CB 1.453 39.885 38.487 -0.092 0.000 1.122 65 N HN 0.256 nan 8.380 nan 0.000 0.499 66 V N 2.896 122.788 119.914 -0.036 0.000 2.439 66 V HA 0.399 4.521 4.120 0.003 0.000 0.282 66 V C 0.359 176.490 176.094 0.063 0.000 1.039 66 V CA -0.438 61.855 62.300 -0.013 0.000 0.913 66 V CB 1.339 33.150 31.823 -0.020 0.000 0.983 66 V HN 0.599 nan 8.190 nan 0.000 0.460 67 T N 6.721 121.328 114.554 0.088 0.000 2.770 67 T HA 0.595 4.947 4.350 0.003 0.000 0.283 67 T C -0.579 174.149 174.700 0.047 0.000 0.988 67 T CA -0.398 61.773 62.100 0.118 0.000 0.957 67 T CB 0.844 69.841 68.868 0.215 0.000 0.930 67 T HN 0.193 nan 8.240 nan 0.000 0.443 68 L N 1.622 122.844 121.223 -0.000 0.000 2.322 68 L HA 0.698 5.040 4.340 0.003 0.000 0.269 68 L C 1.446 178.332 176.870 0.026 0.000 1.012 68 L CA -0.192 54.673 54.840 0.042 0.000 0.815 68 L CB 0.652 42.734 42.059 0.038 0.000 1.295 68 L HN 0.955 nan 8.230 nan 0.000 0.438 69 G N 1.117 109.977 108.800 0.100 0.000 2.153 69 G HA2 -0.161 3.801 3.960 0.003 0.000 0.252 69 G HA3 -0.161 3.801 3.960 0.003 0.000 0.252 69 G C 0.335 175.377 174.900 0.237 0.000 0.994 69 G CA 0.426 45.605 45.100 0.132 0.000 0.698 69 G HN 0.992 nan 8.290 nan 0.000 0.521 70 A N -1.354 121.609 122.820 0.238 0.000 2.282 70 A HA 0.846 5.168 4.320 0.003 0.000 0.319 70 A C 0.519 178.318 177.584 0.358 0.000 1.121 70 A CA 0.754 52.944 52.037 0.254 0.000 0.836 70 A CB 1.110 20.130 19.000 0.034 0.000 1.146 70 A HN 0.900 nan 8.150 nan 0.000 0.494 71 H N 0.524 119.695 119.070 0.168 0.000 2.143 71 H HA 0.213 4.771 4.556 0.004 0.000 0.238 71 H C 0.156 175.626 175.328 0.236 0.000 0.914 71 H CA 0.674 56.759 56.048 0.062 0.000 1.154 71 H CB 0.361 29.977 29.762 -0.242 0.000 1.359 71 H HN 0.568 nan 8.280 nan 0.000 0.493 72 N N 1.531 120.275 118.700 0.073 0.000 2.485 72 N HA 0.069 4.811 4.740 0.003 0.000 0.243 72 N C 0.458 175.933 175.510 -0.058 0.000 0.987 72 N CA -0.100 52.956 53.050 0.009 0.000 0.940 72 N CB 0.685 39.207 38.487 0.058 0.000 1.122 72 N HN 0.474 nan 8.380 nan 0.000 0.509 73 I N 0.949 121.381 120.570 -0.230 0.000 3.176 73 I HA 0.015 4.187 4.170 0.003 0.000 0.275 73 I C 1.140 177.101 176.117 -0.261 0.000 1.298 73 I CA 0.876 61.903 61.300 -0.455 0.000 1.445 73 I CB -0.208 37.058 38.000 -1.224 0.000 1.075 73 I HN 0.341 nan 8.210 nan 0.000 0.482 74 Q N 1.497 121.212 119.800 -0.141 0.000 2.246 74 Q HA 0.329 4.671 4.340 0.003 0.000 0.202 74 Q C 0.089 176.068 176.000 -0.035 0.000 0.883 74 Q CA 0.228 55.984 55.803 -0.078 0.000 0.952 74 Q CB 0.503 29.211 28.738 -0.050 0.000 1.078 74 Q HN 0.581 nan 8.270 nan 0.000 0.493 75 R N 0.043 120.530 120.500 -0.022 0.000 2.795 75 R HA 0.451 4.793 4.340 0.003 0.000 0.275 75 R C -0.466 175.852 176.300 0.030 0.000 0.981 75 R CA -0.833 55.273 56.100 0.011 0.000 0.917 75 R CB 1.762 32.079 30.300 0.029 0.000 1.202 75 R HN -0.051 nan 8.270 nan 0.000 0.469 76 R N 1.949 122.471 120.500 0.037 0.000 2.608 76 R HA 0.101 4.443 4.340 0.003 0.000 0.277 76 R C -0.504 175.829 176.300 0.055 0.000 1.341 76 R CA 0.019 56.154 56.100 0.058 0.000 1.199 76 R CB 0.266 30.594 30.300 0.046 0.000 1.156 76 R HN 0.413 nan 8.270 nan 0.000 0.558 77 E N 1.708 121.946 120.200 0.062 0.000 2.266 77 E HA 0.021 4.373 4.350 0.003 0.000 0.277 77 E C 0.705 177.317 176.600 0.021 0.000 1.018 77 E CA -0.421 56.013 56.400 0.057 0.000 0.840 77 E CB 0.969 30.732 29.700 0.104 0.000 1.082 77 E HN 0.529 nan 8.360 nan 0.000 0.395 78 N N 1.348 120.049 118.700 0.002 0.000 2.453 78 N HA -0.138 4.604 4.740 0.003 0.000 0.183 78 N C 1.112 176.589 175.510 -0.055 0.000 1.041 78 N CA 1.173 54.209 53.050 -0.023 0.000 0.900 78 N CB -0.151 38.323 38.487 -0.022 0.000 0.961 78 N HN 0.407 nan 8.380 nan 0.000 0.443 79 T N -2.891 111.617 114.554 -0.076 0.000 3.113 79 T HA 0.042 4.394 4.350 0.003 0.000 0.256 79 T C 0.846 175.496 174.700 -0.083 0.000 1.131 79 T CA 0.065 62.093 62.100 -0.120 0.000 1.074 79 T CB 0.096 68.798 68.868 -0.276 0.000 0.944 79 T HN 0.176 nan 8.240 nan 0.000 0.516 80 Q N 1.144 120.892 119.800 -0.086 0.000 2.299 80 Q HA 0.412 4.754 4.340 0.003 0.000 0.246 80 Q C -0.546 175.279 176.000 -0.292 0.000 0.935 80 Q CA -0.112 55.586 55.803 -0.176 0.000 0.887 80 Q CB 0.903 29.515 28.738 -0.210 0.000 1.223 80 Q HN 0.461 nan 8.270 nan 0.000 0.439 81 Q N 1.934 121.521 119.800 -0.354 0.000 2.275 81 Q HA 0.303 4.645 4.340 0.003 0.000 0.266 81 Q C -1.390 174.409 176.000 -0.335 0.000 1.002 81 Q CA -0.541 55.087 55.803 -0.292 0.000 0.761 81 Q CB 1.688 30.354 28.738 -0.121 0.000 1.255 81 Q HN 0.539 nan 8.270 nan 0.000 0.446 82 H N 3.233 122.296 119.070 -0.011 0.000 2.488 82 H HA 0.544 5.101 4.556 0.003 0.000 0.322 82 H C -0.441 174.870 175.328 -0.027 0.000 1.078 82 H CA -0.293 55.744 56.048 -0.019 0.000 1.260 82 H CB 1.024 30.773 29.762 -0.022 0.000 1.425 82 H HN 0.518 nan 8.280 nan 0.000 0.471 83 I N 2.223 122.836 120.570 0.072 0.000 2.607 83 I HA 0.092 4.264 4.170 0.003 0.000 0.290 83 I C 0.247 176.357 176.117 -0.013 0.000 1.129 83 I CA -0.838 60.469 61.300 0.012 0.000 1.042 83 I CB 2.462 40.453 38.000 -0.016 0.000 1.242 83 I HN 0.483 nan 8.210 nan 0.000 0.421 84 T N 2.142 116.678 114.554 -0.031 0.000 2.910 84 T HA 0.682 5.034 4.350 0.003 0.000 0.293 84 T C 0.212 174.870 174.700 -0.071 0.000 1.015 84 T CA -0.726 61.341 62.100 -0.055 0.000 1.094 84 T CB 1.555 70.389 68.868 -0.057 0.000 0.968 84 T HN 0.661 nan 8.240 nan 0.000 0.521 85 A N 2.511 125.281 122.820 -0.083 0.000 2.454 85 A HA 0.344 4.666 4.320 0.003 0.000 0.260 85 A C 1.470 179.004 177.584 -0.083 0.000 1.106 85 A CA -0.631 51.351 52.037 -0.091 0.000 0.780 85 A CB -0.006 18.940 19.000 -0.091 0.000 1.044 85 A HN 1.051 nan 8.150 nan 0.000 0.498 86 R N 1.393 121.838 120.500 -0.092 0.000 2.093 86 R HA 0.055 4.397 4.340 0.003 0.000 0.224 86 R C 0.292 176.566 176.300 -0.044 0.000 1.101 86 R CA 1.003 57.059 56.100 -0.073 0.000 0.979 86 R CB 0.111 30.355 30.300 -0.094 0.000 0.877 86 R HN 0.776 nan 8.270 nan 0.000 0.441 87 R N -1.081 119.394 120.500 -0.042 0.000 2.626 87 R HA 0.411 4.753 4.340 0.003 0.000 0.274 87 R C -1.821 174.507 176.300 0.048 0.000 1.031 87 R CA -0.541 55.570 56.100 0.018 0.000 0.898 87 R CB 2.313 32.630 30.300 0.028 0.000 1.222 87 R HN 0.109 nan 8.270 nan 0.000 0.455 88 A N 4.363 127.256 122.820 0.121 0.000 2.431 88 A HA 0.461 4.784 4.320 0.003 0.000 0.318 88 A C -0.350 177.387 177.584 0.255 0.000 1.330 88 A CA -0.576 51.572 52.037 0.185 0.000 0.804 88 A CB 0.074 19.195 19.000 0.201 0.000 1.135 88 A HN 0.614 nan 8.150 nan 0.000 0.483 89 I N 2.987 123.685 120.570 0.213 0.000 2.287 89 I HA 0.253 4.425 4.170 0.003 0.000 0.290 89 I C 0.600 176.896 176.117 0.298 0.000 1.069 89 I CA -0.152 61.288 61.300 0.233 0.000 1.237 89 I CB 0.689 38.816 38.000 0.212 0.000 1.418 89 I HN 0.580 nan 8.210 nan 0.000 0.481 90 R N 3.623 124.226 120.500 0.171 0.000 2.582 90 R HA 0.210 4.552 4.340 0.003 0.000 0.271 90 R C 0.417 176.748 176.300 0.052 0.000 1.078 90 R CA -0.690 55.437 56.100 0.045 0.000 1.127 90 R CB 0.507 30.724 30.300 -0.138 0.000 1.038 90 R HN 0.511 nan 8.270 nan 0.000 0.500 91 H N 4.035 122.926 119.070 -0.297 0.000 2.928 91 H HA -0.008 4.550 4.556 0.003 0.000 0.338 91 H C -1.516 173.653 175.328 -0.265 0.000 1.047 91 H CA -1.166 54.476 56.048 -0.676 0.000 1.435 91 H CB 1.270 30.547 29.762 -0.809 0.000 1.428 91 H HN 0.388 nan 8.280 nan 0.000 0.590 92 P HA -0.123 nan 4.420 nan 0.000 0.221 92 P C 0.569 177.820 177.300 -0.082 0.000 1.145 92 P CA 1.101 64.068 63.100 -0.222 0.000 0.795 92 P CB 0.367 31.934 31.700 -0.222 0.000 0.775 93 Q N -1.688 118.146 119.800 0.057 0.000 2.188 93 Q HA 0.079 4.421 4.340 0.003 0.000 0.212 93 Q C -0.079 176.013 176.000 0.154 0.000 0.846 93 Q CA -0.654 55.239 55.803 0.150 0.000 0.989 93 Q CB -0.459 28.404 28.738 0.207 0.000 1.114 93 Q HN 0.341 nan 8.270 nan 0.000 0.488 94 Y N 2.407 122.725 120.300 0.029 0.000 2.650 94 Y HA 0.032 4.585 4.550 0.004 0.000 0.331 94 Y C -0.195 175.678 175.900 -0.045 0.000 1.165 94 Y CA -0.096 57.984 58.100 -0.035 0.000 1.473 94 Y CB 0.280 38.703 38.460 -0.061 0.000 1.224 94 Y HN -0.071 nan 8.280 nan 0.000 0.533 95 N N 6.362 124.689 118.700 -0.621 0.000 2.511 95 N HA 0.061 4.803 4.740 0.003 0.000 0.249 95 N C 0.509 175.511 175.510 -0.846 0.000 0.971 95 N CA -0.194 52.507 53.050 -0.583 0.000 0.938 95 N CB 1.263 39.581 38.487 -0.282 0.000 1.131 95 N HN 1.003 nan 8.380 nan 0.000 0.505 96 Q N 2.950 122.225 119.800 -0.874 0.000 2.224 96 Q HA -0.094 4.248 4.340 0.003 0.000 0.203 96 Q C 1.571 177.392 176.000 -0.299 0.000 0.970 96 Q CA 1.166 56.626 55.803 -0.572 0.000 0.865 96 Q CB 0.282 28.861 28.738 -0.265 0.000 0.922 96 Q HN 0.557 nan 8.270 nan 0.000 0.445 97 R N -0.370 119.972 120.500 -0.263 0.000 2.062 97 R HA -0.067 4.275 4.340 0.003 0.000 0.226 97 R C 1.959 178.144 176.300 -0.192 0.000 1.125 97 R CA 1.820 57.812 56.100 -0.180 0.000 0.966 97 R CB -0.011 30.206 30.300 -0.138 0.000 0.861 97 R HN 0.367 nan 8.270 nan 0.000 0.433 98 T N -2.205 112.223 114.554 -0.209 0.000 3.060 98 T HA 0.224 4.576 4.350 0.003 0.000 0.249 98 T C 0.967 175.506 174.700 -0.269 0.000 1.079 98 T CA 0.224 62.210 62.100 -0.190 0.000 1.013 98 T CB -0.102 68.696 68.868 -0.117 0.000 0.975 98 T HN 0.356 nan 8.240 nan 0.000 0.518 99 I N 0.286 120.677 120.570 -0.297 0.000 6.379 99 I HA -0.201 3.971 4.170 0.003 0.000 0.126 99 I C -0.043 176.031 176.117 -0.072 0.000 1.821 99 I CA -0.000 61.154 61.300 -0.243 0.000 2.063 99 I CB -1.848 35.858 38.000 -0.490 0.000 3.472 99 I HN 0.346 nan 8.210 nan 0.000 0.177 100 Q N 2.209 121.956 119.800 -0.088 0.000 2.222 100 Q HA 0.438 4.780 4.340 0.003 0.000 0.252 100 Q C 0.738 176.768 176.000 0.049 0.000 0.926 100 Q CA -0.183 55.621 55.803 0.002 0.000 0.899 100 Q CB 0.850 29.568 28.738 -0.033 0.000 1.250 100 Q HN 0.284 nan 8.270 nan 0.000 0.441 101 N N 2.430 121.164 118.700 0.057 0.000 2.738 101 N HA -0.212 4.530 4.740 0.003 0.000 0.249 101 N C -1.300 174.173 175.510 -0.061 0.000 1.047 101 N CA 0.978 53.976 53.050 -0.087 0.000 0.707 101 N CB -0.804 37.600 38.487 -0.137 0.000 0.937 101 N HN 0.625 nan 8.380 nan 0.000 0.545 102 D N 1.199 121.618 120.400 0.031 0.000 2.551 102 D HA 0.397 5.039 4.640 0.003 0.000 0.223 102 D C 0.063 176.273 176.300 -0.151 0.000 1.144 102 D CA 0.104 54.147 54.000 0.070 0.000 1.025 102 D CB -0.239 40.693 40.800 0.220 0.000 1.085 102 D HN 0.494 nan 8.370 nan 0.000 0.506 103 I N 1.803 122.194 120.570 -0.298 0.000 2.752 103 I HA 0.454 4.626 4.170 0.003 0.000 0.295 103 I C -1.811 174.210 176.117 -0.160 0.000 1.219 103 I CA -0.855 60.275 61.300 -0.283 0.000 1.030 103 I CB 1.767 39.435 38.000 -0.553 0.000 1.259 103 I HN 0.122 nan 8.210 nan 0.000 0.423 104 M N 7.575 127.173 119.600 -0.003 0.000 2.413 104 M HA 0.494 4.976 4.480 0.003 0.000 0.287 104 M C -2.320 174.072 176.300 0.153 0.000 1.186 104 M CA -0.580 54.800 55.300 0.133 0.000 0.927 104 M CB 2.195 34.809 32.600 0.024 0.000 1.715 104 M HN 0.523 nan 8.290 nan 0.000 0.478 105 L N 4.944 126.303 121.223 0.228 0.000 2.307 105 L HA 0.583 4.925 4.340 0.003 0.000 0.284 105 L C -1.271 175.701 176.870 0.170 0.000 1.023 105 L CA -0.726 54.199 54.840 0.141 0.000 0.810 105 L CB 1.811 43.881 42.059 0.019 0.000 1.231 105 L HN 0.672 nan 8.230 nan 0.000 0.423 106 L N 4.223 125.533 121.223 0.145 0.000 2.294 106 L HA 0.380 4.723 4.340 0.003 0.000 0.283 106 L C -0.147 176.692 176.870 -0.052 0.000 1.015 106 L CA -0.286 54.585 54.840 0.052 0.000 0.831 106 L CB 1.578 43.629 42.059 -0.013 0.000 1.217 106 L HN 0.604 nan 8.230 nan 0.000 0.420 107 Q N 4.360 124.050 119.800 -0.184 0.000 2.314 107 Q HA 0.387 4.729 4.340 0.003 0.000 0.257 107 Q C -0.799 174.981 176.000 -0.367 0.000 0.975 107 Q CA -0.558 54.869 55.803 -0.627 0.000 0.933 107 Q CB 0.973 29.380 28.738 -0.551 0.000 1.195 107 Q HN 0.586 nan 8.270 nan 0.000 0.426 108 L N 2.609 123.609 121.223 -0.372 0.000 2.439 108 L HA 0.034 4.376 4.340 0.003 0.000 0.269 108 L C 1.666 178.426 176.870 -0.183 0.000 1.179 108 L CA -0.132 54.582 54.840 -0.209 0.000 0.828 108 L CB 0.909 42.871 42.059 -0.161 0.000 1.106 108 L HN 0.825 nan 8.230 nan 0.000 0.467 109 S N 1.728 117.356 115.700 -0.120 0.000 2.442 109 S HA -0.105 4.367 4.470 0.003 0.000 0.236 109 S C 0.586 175.136 174.600 -0.083 0.000 1.007 109 S CA 0.462 58.607 58.200 -0.092 0.000 0.965 109 S CB -0.214 62.947 63.200 -0.065 0.000 0.773 109 S HN 0.799 nan 8.310 nan 0.000 0.504 110 R N -0.250 120.201 120.500 -0.082 0.000 2.680 110 R HA 0.525 4.867 4.340 0.003 0.000 0.269 110 R C -1.484 174.776 176.300 -0.066 0.000 1.026 110 R CA -1.097 54.964 56.100 -0.065 0.000 0.889 110 R CB 1.115 31.389 30.300 -0.043 0.000 1.241 110 R HN -0.049 nan 8.270 nan 0.000 0.463 111 R N 1.059 121.527 120.500 -0.053 0.000 2.694 111 R HA 0.178 4.520 4.340 0.003 0.000 0.268 111 R C 0.514 176.799 176.300 -0.025 0.000 1.061 111 R CA -0.225 55.851 56.100 -0.039 0.000 1.133 111 R CB 0.715 31.002 30.300 -0.022 0.000 1.020 111 R HN 0.547 nan 8.270 nan 0.000 0.475 112 V N 0.270 120.176 119.914 -0.014 0.000 2.881 112 V HA 0.261 4.383 4.120 0.003 0.000 0.303 112 V C 0.148 176.241 176.094 -0.001 0.000 1.070 112 V CA -0.811 61.486 62.300 -0.006 0.000 1.074 112 V CB 1.004 32.833 31.823 0.011 0.000 1.012 112 V HN 0.812 nan 8.190 nan 0.000 0.482 113 R N 3.224 123.721 120.500 -0.006 0.000 2.235 113 R HA 0.443 4.786 4.340 0.003 0.000 0.338 113 R C 0.143 176.444 176.300 0.002 0.000 1.087 113 R CA -0.533 55.565 56.100 -0.004 0.000 0.948 113 R CB 0.466 30.759 30.300 -0.011 0.000 1.099 113 R HN 0.844 nan 8.270 nan 0.000 0.483 114 R N 3.238 123.744 120.500 0.012 0.000 2.522 114 R HA -0.004 4.338 4.340 0.003 0.000 0.284 114 R C -0.930 175.379 176.300 0.014 0.000 1.032 114 R CA 0.512 56.624 56.100 0.021 0.000 1.049 114 R CB 0.215 30.532 30.300 0.028 0.000 0.956 114 R HN 1.060 nan 8.270 nan 0.000 0.422 115 N N 1.482 120.193 118.700 0.017 0.000 3.179 115 N HA 0.070 4.812 4.740 0.003 0.000 0.250 115 N C 0.172 175.691 175.510 0.016 0.000 1.507 115 N CA -0.964 52.091 53.050 0.009 0.000 0.883 115 N CB 0.360 38.842 38.487 -0.009 0.000 1.435 115 N HN 0.388 nan 8.380 nan 0.000 0.532 116 R N 0.506 121.010 120.500 0.007 0.000 2.139 116 R HA -0.149 4.193 4.340 0.003 0.000 0.243 116 R C -0.101 176.209 176.300 0.017 0.000 1.145 116 R CA 2.103 58.211 56.100 0.014 0.000 0.976 116 R CB -1.432 28.869 30.300 0.001 0.000 0.866 116 R HN 0.775 nan 8.270 nan 0.000 0.449 117 N N -0.171 118.527 118.700 -0.004 0.000 2.392 117 N HA 0.080 4.822 4.740 0.003 0.000 0.177 117 N C -0.652 174.884 175.510 0.044 0.000 1.066 117 N CA 0.290 53.344 53.050 0.007 0.000 0.895 117 N CB 0.865 39.292 38.487 -0.100 0.000 0.988 117 N HN -0.076 nan 8.380 nan 0.000 0.457 118 V N 2.014 121.951 119.914 0.039 0.000 2.462 118 V HA 0.366 4.488 4.120 0.003 0.000 0.288 118 V C -1.284 174.855 176.094 0.075 0.000 1.020 118 V CA -0.944 61.391 62.300 0.059 0.000 0.857 118 V CB 0.894 32.740 31.823 0.037 0.000 1.013 118 V HN 0.365 nan 8.190 nan 0.000 0.431 119 N N 3.836 122.605 118.700 0.115 0.000 2.598 119 N HA 0.668 5.410 4.740 0.003 0.000 0.263 119 N C -3.457 172.176 175.510 0.205 0.000 1.254 119 N CA -1.630 51.500 53.050 0.132 0.000 0.863 119 N CB 2.261 40.816 38.487 0.112 0.000 1.586 119 N HN 0.189 nan 8.380 nan 0.000 0.491 120 P HA 0.055 nan 4.420 nan 0.000 0.269 120 P C -0.745 176.668 177.300 0.188 0.000 1.215 120 P CA -0.440 62.776 63.100 0.193 0.000 0.780 120 P CB 0.677 32.453 31.700 0.127 0.000 0.898 121 V N 1.954 121.951 119.914 0.139 0.000 2.716 121 V HA 0.642 4.764 4.120 0.003 0.000 0.304 121 V C -0.174 175.898 176.094 -0.036 0.000 1.053 121 V CA -0.858 61.388 62.300 -0.091 0.000 0.984 121 V CB 1.162 32.641 31.823 -0.574 0.000 1.021 121 V HN 0.686 nan 8.190 nan 0.000 0.467 122 A N 6.446 129.221 122.820 -0.075 0.000 2.440 122 A HA 0.584 4.906 4.320 0.003 0.000 0.251 122 A C -0.356 177.191 177.584 -0.062 0.000 1.089 122 A CA -0.213 51.797 52.037 -0.044 0.000 0.779 122 A CB -0.021 18.953 19.000 -0.044 0.000 1.022 122 A HN 0.856 nan 8.150 nan 0.000 0.492 123 L N 3.605 124.809 121.223 -0.031 0.000 2.375 123 L HA 0.470 4.812 4.340 0.003 0.000 0.268 123 L C -1.663 175.149 176.870 -0.096 0.000 1.058 123 L CA -1.988 52.829 54.840 -0.039 0.000 0.803 123 L CB 1.606 43.677 42.059 0.019 0.000 1.212 123 L HN 0.582 nan 8.230 nan 0.000 0.451 124 P HA 0.224 nan 4.420 nan 0.000 0.276 124 P C -1.051 176.211 177.300 -0.063 0.000 1.261 124 P CA -0.717 62.268 63.100 -0.191 0.000 0.800 124 P CB 0.701 32.149 31.700 -0.420 0.000 1.066 125 R N -0.157 120.328 120.500 -0.024 0.000 2.679 125 R HA 0.433 4.776 4.340 0.003 0.000 0.269 125 R C 0.370 176.679 176.300 0.016 0.000 1.076 125 R CA -0.407 55.695 56.100 0.003 0.000 1.160 125 R CB -0.418 29.890 30.300 0.013 0.000 1.054 125 R HN 0.596 nan 8.270 nan 0.000 0.507 126 A N 1.472 124.303 122.820 0.019 0.000 2.462 126 A HA 0.104 4.426 4.320 0.003 0.000 0.243 126 A C 0.756 178.353 177.584 0.021 0.000 1.076 126 A CA 0.189 52.240 52.037 0.023 0.000 0.773 126 A CB 0.211 19.223 19.000 0.020 0.000 1.010 126 A HN 0.685 nan 8.150 nan 0.000 0.493 127 Q N -0.829 118.982 119.800 0.018 0.000 2.460 127 Q HA -0.214 4.128 4.340 0.003 0.000 0.248 127 Q C -0.061 175.958 176.000 0.032 0.000 0.847 127 Q CA 1.810 57.620 55.803 0.012 0.000 1.214 127 Q CB -2.019 26.722 28.738 0.004 0.000 1.523 127 Q HN 0.975 nan 8.270 nan 0.000 0.602 128 E N -0.528 119.707 120.200 0.058 0.000 2.217 128 E HA 0.483 4.835 4.350 0.003 0.000 0.279 128 E C 0.680 177.348 176.600 0.113 0.000 1.068 128 E CA 0.505 56.960 56.400 0.092 0.000 0.882 128 E CB 0.264 30.044 29.700 0.133 0.000 1.039 128 E HN 0.399 nan 8.360 nan 0.000 0.418 129 G N 3.178 112.015 108.800 0.062 0.000 2.525 129 G HA2 0.497 4.459 3.960 0.003 0.000 0.287 129 G HA3 0.497 4.459 3.960 0.003 0.000 0.287 129 G C -1.251 173.633 174.900 -0.027 0.000 1.350 129 G CA -0.543 44.574 45.100 0.029 0.000 1.039 129 G HN 0.483 nan 8.290 nan 0.000 0.513 130 L N -0.879 120.306 121.223 -0.062 0.000 2.493 130 L HA 0.557 4.899 4.340 0.003 0.000 0.265 130 L C -0.660 176.160 176.870 -0.082 0.000 0.954 130 L CA -0.777 53.980 54.840 -0.138 0.000 0.844 130 L CB 2.114 44.047 42.059 -0.210 0.000 1.302 130 L HN 0.517 nan 8.230 nan 0.000 0.405 131 R N 4.480 124.932 120.500 -0.081 0.000 2.390 131 R HA 0.523 4.865 4.340 0.003 0.000 0.291 131 R C -2.343 173.924 176.300 -0.054 0.000 1.070 131 R CA -1.524 54.545 56.100 -0.052 0.000 1.014 131 R CB -0.132 30.141 30.300 -0.044 0.000 1.007 131 R HN 0.362 nan 8.270 nan 0.000 0.466 132 P HA 0.100 nan 4.420 nan 0.000 0.268 132 P C 0.520 177.796 177.300 -0.039 0.000 1.205 132 P CA 0.640 63.719 63.100 -0.035 0.000 0.771 132 P CB 0.871 32.559 31.700 -0.020 0.000 0.858 133 G N 1.068 109.841 108.800 -0.044 0.000 2.213 133 G HA2 -0.205 3.757 3.960 0.003 0.000 0.236 133 G HA3 -0.205 3.757 3.960 0.003 0.000 0.236 133 G C 0.302 175.172 174.900 -0.049 0.000 0.991 133 G CA -0.077 44.998 45.100 -0.041 0.000 0.629 133 G HN 0.597 nan 8.290 nan 0.000 0.517 134 T N 3.245 117.760 114.554 -0.064 0.000 2.888 134 T HA 0.480 4.832 4.350 0.003 0.000 0.301 134 T C 0.489 175.143 174.700 -0.078 0.000 1.001 134 T CA -0.052 62.004 62.100 -0.074 0.000 1.147 134 T CB 1.242 70.048 68.868 -0.103 0.000 0.931 134 T HN 0.156 nan 8.240 nan 0.000 0.541 135 L N 3.433 124.618 121.223 -0.063 0.000 2.290 135 L HA 0.365 4.707 4.340 0.003 0.000 0.284 135 L C 0.130 176.959 176.870 -0.067 0.000 1.078 135 L CA -0.037 54.767 54.840 -0.059 0.000 0.815 135 L CB 0.437 42.472 42.059 -0.040 0.000 1.162 135 L HN 0.850 nan 8.230 nan 0.000 0.435 136 c N 1.737 120.289 118.600 -0.080 0.000 2.889 136 c HA 0.711 5.283 4.570 0.003 0.000 0.307 136 c C 0.452 174.506 174.090 -0.060 0.000 1.251 136 c CA -0.590 55.690 56.329 -0.082 0.000 1.593 136 c CB 2.390 44.818 42.510 -0.138 0.000 2.104 136 c HN 0.804 nan 8.230 nan 0.000 0.476 137 T N 1.233 115.765 114.554 -0.037 0.000 2.823 137 T HA 0.610 4.962 4.350 0.003 0.000 0.279 137 T C -0.767 173.940 174.700 0.011 0.000 0.998 137 T CA -0.311 61.783 62.100 -0.009 0.000 0.994 137 T CB 1.575 70.447 68.868 0.008 0.000 0.960 137 T HN 0.618 nan 8.240 nan 0.000 0.448 138 V N 1.854 121.795 119.914 0.044 0.000 2.769 138 V HA 0.951 5.073 4.120 0.003 0.000 0.312 138 V C -1.080 175.054 176.094 0.066 0.000 1.061 138 V CA -0.556 61.807 62.300 0.106 0.000 0.931 138 V CB 1.489 33.451 31.823 0.232 0.000 1.010 138 V HN 1.157 nan 8.190 nan 0.000 0.433 139 A N 3.719 126.573 122.820 0.056 0.000 2.556 139 A HA 1.072 5.394 4.320 0.003 0.000 0.294 139 A C -0.177 177.383 177.584 -0.040 0.000 1.091 139 A CA -0.048 51.970 52.037 -0.032 0.000 0.704 139 A CB 1.928 20.877 19.000 -0.085 0.000 1.300 139 A HN 2.155 nan 8.150 nan 0.000 0.406 140 G N -1.140 107.561 108.800 -0.165 0.000 2.322 140 G HA2 0.415 4.377 3.960 0.003 0.000 0.295 140 G HA3 0.415 4.377 3.960 0.003 0.000 0.295 140 G C -0.958 173.840 174.900 -0.169 0.000 1.369 140 G CA -0.492 44.555 45.100 -0.088 0.000 0.821 140 G HN 0.758 nan 8.290 nan 0.000 0.536 141 W N 1.210 122.570 121.300 0.100 0.000 3.067 141 W HA 0.381 5.041 4.660 0.000 0.000 0.417 141 W C 1.076 177.656 176.519 0.101 0.000 1.029 141 W CA -0.142 57.244 57.345 0.069 0.000 1.992 141 W CB 0.899 30.392 29.460 0.055 0.000 1.122 141 W HN 0.793 nan 8.180 nan 0.000 0.681 142 G N 1.353 110.320 108.800 0.279 0.000 2.611 142 G HA2 0.248 4.210 3.960 0.003 0.000 0.273 142 G HA3 0.248 4.210 3.960 0.003 0.000 0.273 142 G C 0.208 175.233 174.900 0.208 0.000 1.305 142 G CA -0.606 44.626 45.100 0.220 0.000 1.010 142 G HN 0.018 nan 8.290 nan 0.000 0.509 143 R N -1.472 119.167 120.500 0.231 0.000 2.641 143 R HA 0.239 4.581 4.340 0.003 0.000 0.269 143 R C 1.347 177.837 176.300 0.316 0.000 1.074 143 R CA -0.011 56.257 56.100 0.279 0.000 1.133 143 R CB 1.161 31.668 30.300 0.346 0.000 1.029 143 R HN 0.376 nan 8.270 nan 0.000 0.488 144 V N -2.170 117.858 119.914 0.189 0.000 3.644 144 V HA 0.150 4.272 4.120 0.003 0.000 0.267 144 V C 0.315 176.404 176.094 -0.009 0.000 1.277 144 V CA 0.752 63.100 62.300 0.080 0.000 1.096 144 V CB -0.258 31.593 31.823 0.045 0.000 0.828 144 V HN 0.794 nan 8.190 nan 0.000 0.446 145 S N -1.763 113.965 115.700 0.047 0.000 2.683 145 S HA 0.467 4.939 4.470 0.003 0.000 0.269 145 S C 0.010 174.717 174.600 0.177 0.000 1.165 145 S CA -0.104 58.073 58.200 -0.038 0.000 0.840 145 S CB 1.318 64.506 63.200 -0.020 0.000 1.169 145 S HN -0.034 nan 8.310 nan 0.000 0.490 146 M N 0.566 120.249 119.600 0.139 0.000 2.319 146 M HA 0.320 4.802 4.480 0.003 0.000 0.265 146 M C 2.014 178.403 176.300 0.147 0.000 1.068 146 M CA 1.381 56.816 55.300 0.225 0.000 1.118 146 M CB -0.723 31.967 32.600 0.151 0.000 1.395 146 M HN 0.763 nan 8.290 nan 0.000 0.435 147 R N -0.154 120.406 120.500 0.100 0.000 2.156 147 R HA 0.116 4.458 4.340 0.003 0.000 0.207 147 R C 0.388 176.731 176.300 0.073 0.000 1.040 147 R CA 0.381 56.524 56.100 0.072 0.000 1.013 147 R CB 0.470 30.799 30.300 0.047 0.000 0.931 147 R HN 0.340 nan 8.270 nan 0.000 0.465 152 T N -1.002 113.610 114.554 0.096 0.000 2.956 152 T HA 0.522 4.874 4.350 0.003 0.000 0.312 152 T C -0.715 174.042 174.700 0.094 0.000 1.151 152 T CA -0.220 61.926 62.100 0.077 0.000 1.024 152 T CB 1.904 70.808 68.868 0.059 0.000 1.140 152 T HN 0.242 nan 8.240 nan 0.000 0.473 153 D N 1.711 122.146 120.400 0.058 0.000 2.327 153 D HA 0.142 4.784 4.640 0.003 0.000 0.205 153 D C 1.174 177.520 176.300 0.076 0.000 0.989 153 D CA 0.825 54.848 54.000 0.039 0.000 0.873 153 D CB 0.409 41.214 40.800 0.008 0.000 0.955 153 D HN 0.736 nan 8.370 nan 0.000 0.515 154 T N -1.364 113.202 114.554 0.019 0.000 2.950 154 T HA 0.480 4.832 4.350 0.003 0.000 0.288 154 T C -0.035 174.436 174.700 -0.382 0.000 1.035 154 T CA -1.014 60.970 62.100 -0.194 0.000 1.028 154 T CB 2.045 70.714 68.868 -0.332 0.000 1.109 154 T HN -0.147 nan 8.240 nan 0.000 0.514 155 L N 1.946 122.687 121.223 -0.802 0.000 2.455 155 L HA 0.391 4.733 4.340 0.003 0.000 0.272 155 L C 0.297 176.872 176.870 -0.492 0.000 1.174 155 L CA 0.461 54.682 54.840 -1.031 0.000 0.869 155 L CB -0.167 41.323 42.059 -0.949 0.000 1.130 155 L HN 0.703 nan 8.230 nan 0.000 0.474 156 R N 3.880 124.136 120.500 -0.406 0.000 2.939 156 R HA 0.762 5.104 4.340 0.003 0.000 0.254 156 R C -1.152 175.052 176.300 -0.161 0.000 1.123 156 R CA -0.924 55.059 56.100 -0.195 0.000 1.020 156 R CB 1.871 32.101 30.300 -0.117 0.000 1.206 156 R HN 0.764 nan 8.270 nan 0.000 0.491 157 E N -0.621 119.529 120.200 -0.083 0.000 2.437 157 E HA 0.629 4.981 4.350 0.003 0.000 0.280 157 E C -1.641 174.948 176.600 -0.018 0.000 1.044 157 E CA -1.034 55.337 56.400 -0.048 0.000 0.826 157 E CB 2.331 32.003 29.700 -0.047 0.000 1.358 157 E HN 0.213 nan 8.360 nan 0.000 0.459 158 V N 0.141 120.056 119.914 0.001 0.000 3.147 158 V HA 0.250 4.372 4.120 0.003 0.000 0.299 158 V C -1.741 174.357 176.094 0.007 0.000 1.302 158 V CA -0.514 61.790 62.300 0.006 0.000 1.015 158 V CB 2.315 34.148 31.823 0.016 0.000 1.086 158 V HN 0.741 nan 8.190 nan 0.000 0.437 159 Q N 4.488 124.286 119.800 -0.003 0.000 2.278 159 Q HA 0.622 4.964 4.340 0.003 0.000 0.257 159 Q C -1.269 174.721 176.000 -0.017 0.000 0.928 159 Q CA -0.321 55.474 55.803 -0.013 0.000 0.932 159 Q CB 1.912 30.640 28.738 -0.017 0.000 1.221 159 Q HN 0.570 nan 8.270 nan 0.000 0.434 160 L N 1.827 123.030 121.223 -0.034 0.000 2.333 160 L HA 0.609 4.951 4.340 0.003 0.000 0.269 160 L C -0.197 176.632 176.870 -0.069 0.000 1.010 160 L CA -0.897 53.918 54.840 -0.042 0.000 0.818 160 L CB 2.104 44.136 42.059 -0.045 0.000 1.306 160 L HN 0.408 nan 8.230 nan 0.000 0.430 161 R N 0.721 121.187 120.500 -0.057 0.000 2.393 161 R HA 0.522 4.864 4.340 0.003 0.000 0.310 161 R C -1.049 175.205 176.300 -0.076 0.000 0.968 161 R CA -0.667 55.395 56.100 -0.063 0.000 0.867 161 R CB 1.766 32.041 30.300 -0.043 0.000 1.124 161 R HN 0.388 nan 8.270 nan 0.000 0.450 162 V N 5.257 125.117 119.914 -0.091 0.000 2.585 162 V HA 0.012 4.134 4.120 0.003 0.000 0.296 162 V C 0.265 176.325 176.094 -0.056 0.000 1.035 162 V CA 0.152 62.397 62.300 -0.091 0.000 1.084 162 V CB 1.143 32.905 31.823 -0.102 0.000 0.953 162 V HN 0.715 nan 8.190 nan 0.000 0.483 163 Q N 3.618 123.392 119.800 -0.042 0.000 2.204 163 Q HA 0.501 4.843 4.340 0.003 0.000 0.254 163 Q C -0.156 175.835 176.000 -0.015 0.000 0.981 163 Q CA -0.856 54.930 55.803 -0.029 0.000 0.897 163 Q CB 1.378 30.097 28.738 -0.032 0.000 1.273 163 Q HN 0.596 nan 8.270 nan 0.000 0.464 164 R N 1.030 121.523 120.500 -0.012 0.000 2.537 164 R HA 0.013 4.355 4.340 0.003 0.000 0.280 164 R C 0.609 176.919 176.300 0.017 0.000 1.058 164 R CA -0.217 55.886 56.100 0.006 0.000 1.057 164 R CB 0.373 30.674 30.300 0.001 0.000 0.973 164 R HN 0.516 nan 8.270 nan 0.000 0.438 165 D N 2.355 122.800 120.400 0.076 0.000 2.133 165 D HA -0.230 4.412 4.640 0.003 0.000 0.195 165 D C 1.749 178.100 176.300 0.085 0.000 0.997 165 D CA 1.392 55.494 54.000 0.170 0.000 0.840 165 D CB -0.069 40.895 40.800 0.274 0.000 0.947 165 D HN 0.509 nan 8.370 nan 0.000 0.452 166 R N 0.765 121.302 120.500 0.063 0.000 2.174 166 R HA -0.228 4.115 4.340 0.003 0.000 0.253 166 R C 2.102 178.395 176.300 -0.012 0.000 1.165 166 R CA 1.544 57.665 56.100 0.035 0.000 0.984 166 R CB 0.012 30.326 30.300 0.022 0.000 0.873 166 R HN 0.348 nan 8.270 nan 0.000 0.456 167 Q N -0.868 118.905 119.800 -0.045 0.000 2.020 167 Q HA -0.144 4.198 4.340 0.003 0.000 0.198 167 Q C 2.399 178.319 176.000 -0.135 0.000 0.974 167 Q CA 1.581 57.338 55.803 -0.076 0.000 0.829 167 Q CB -0.035 28.663 28.738 -0.067 0.000 0.894 167 Q HN 0.433 nan 8.270 nan 0.000 0.433 168 c N 0.483 118.937 118.600 -0.243 0.000 2.435 168 c HA -0.054 4.518 4.570 0.003 0.000 0.279 168 c C 2.460 176.416 174.090 -0.222 0.000 1.321 168 c CA 0.044 56.170 56.329 -0.339 0.000 1.752 168 c CB -0.842 41.150 42.510 -0.863 0.000 1.959 168 c HN 0.444 nan 8.230 nan 0.000 0.500 169 L N 1.829 122.979 121.223 -0.121 0.000 2.189 169 L HA -0.154 4.188 4.340 0.003 0.000 0.214 169 L C 2.532 179.439 176.870 0.062 0.000 1.097 169 L CA 1.872 56.788 54.840 0.127 0.000 0.764 169 L CB -0.630 41.524 42.059 0.158 0.000 0.900 169 L HN 0.498 nan 8.230 nan 0.000 0.436 170 R N -2.380 118.107 120.500 -0.021 0.000 2.362 170 R HA 0.220 4.562 4.340 0.003 0.000 0.227 170 R C 1.504 177.741 176.300 -0.105 0.000 0.905 170 R CA 0.381 56.458 56.100 -0.040 0.000 1.067 170 R CB -0.084 30.192 30.300 -0.041 0.000 1.078 170 R HN 0.293 nan 8.270 nan 0.000 0.516 171 I N -0.583 119.867 120.570 -0.199 0.000 3.445 171 I HA 0.249 4.421 4.170 0.003 0.000 0.288 171 I C -0.259 175.546 176.117 -0.520 0.000 1.198 171 I CA -0.037 61.001 61.300 -0.436 0.000 1.417 171 I CB 0.388 37.957 38.000 -0.718 0.000 1.205 171 I HN -0.095 nan 8.210 nan 0.000 0.448 172 F N 1.013 120.993 119.950 0.049 0.000 2.426 172 F HA 0.463 4.992 4.527 0.003 0.000 0.348 172 F C 1.326 177.220 175.800 0.156 0.000 1.124 172 F CA -1.006 57.077 58.000 0.138 0.000 1.008 172 F CB 1.320 40.450 39.000 0.218 0.000 1.139 172 F HN -0.174 nan 8.300 nan 0.000 0.452 173 G N 0.894 109.862 108.800 0.281 0.000 2.442 173 G HA2 -0.184 3.778 3.960 0.003 0.000 0.219 173 G HA3 -0.184 3.778 3.960 0.003 0.000 0.219 173 G C 1.100 176.115 174.900 0.192 0.000 1.141 173 G CA 0.749 45.960 45.100 0.185 0.000 0.763 173 G HN 0.551 nan 8.290 nan 0.000 0.554 174 S N -0.504 115.330 115.700 0.223 0.000 2.614 174 S HA 0.240 4.712 4.470 0.003 0.000 0.230 174 S C 0.023 174.754 174.600 0.219 0.000 0.952 174 S CA -0.788 57.510 58.200 0.164 0.000 0.949 174 S CB -0.102 63.146 63.200 0.081 0.000 0.786 174 S HN 0.405 nan 8.310 nan 0.000 0.478 175 Y N 3.383 123.800 120.300 0.195 0.000 2.526 175 Y HA 0.236 4.788 4.550 0.003 0.000 0.330 175 Y C -0.075 175.897 175.900 0.120 0.000 1.156 175 Y CA -0.303 57.907 58.100 0.183 0.000 1.419 175 Y CB 0.342 38.939 38.460 0.228 0.000 1.250 175 Y HN 0.008 nan 8.280 nan 0.000 0.540 176 D N 8.796 128.863 120.400 -0.555 0.000 2.440 176 D HA 0.263 4.905 4.640 0.003 0.000 0.252 176 D C -2.072 173.860 176.300 -0.614 0.000 1.180 176 D CA -2.463 51.298 54.000 -0.399 0.000 0.894 176 D CB 1.732 42.423 40.800 -0.182 0.000 1.111 176 D HN 0.328 nan 8.370 nan 0.000 0.544 177 P HA -0.141 nan 4.420 nan 0.000 0.220 177 P C 1.096 178.316 177.300 -0.133 0.000 1.144 177 P CA 0.672 63.624 63.100 -0.246 0.000 0.800 177 P CB 0.531 32.237 31.700 0.010 0.000 0.772 178 R N -0.735 119.683 120.500 -0.137 0.000 2.246 178 R HA 0.141 4.483 4.340 0.003 0.000 0.199 178 R C 2.210 178.438 176.300 -0.120 0.000 0.984 178 R CA 0.529 56.568 56.100 -0.101 0.000 1.015 178 R CB 0.133 30.374 30.300 -0.098 0.000 0.930 178 R HN 0.122 nan 8.270 nan 0.000 0.475 179 R N -1.078 119.347 120.500 -0.124 0.000 2.487 179 R HA 0.183 4.525 4.340 0.003 0.000 0.272 179 R C -0.023 176.322 176.300 0.074 0.000 0.928 179 R CA 0.122 56.187 56.100 -0.057 0.000 1.077 179 R CB 0.988 31.267 30.300 -0.034 0.000 1.265 179 R HN 0.092 nan 8.270 nan 0.000 0.537 180 Q N 0.114 119.892 119.800 -0.036 0.000 2.528 180 Q HA 0.576 4.918 4.340 0.003 0.000 0.289 180 Q C -1.018 175.059 176.000 0.127 0.000 1.091 180 Q CA -0.809 55.024 55.803 0.050 0.000 0.797 180 Q CB 2.960 31.679 28.738 -0.031 0.000 1.466 180 Q HN -0.015 nan 8.270 nan 0.000 0.436 181 I N -0.079 120.662 120.570 0.284 0.000 2.647 181 I HA 0.390 4.562 4.170 0.003 0.000 0.295 181 I C -0.991 175.317 176.117 0.320 0.000 1.078 181 I CA -1.017 60.448 61.300 0.275 0.000 1.048 181 I CB 1.968 40.046 38.000 0.130 0.000 1.239 181 I HN 0.536 nan 8.210 nan 0.000 0.421 182 c N 6.506 125.236 118.600 0.216 0.000 2.285 182 c HA 0.730 5.302 4.570 0.003 0.000 0.335 182 c C -0.110 173.986 174.090 0.010 0.000 1.267 182 c CA -0.098 56.257 56.329 0.042 0.000 1.762 182 c CB -0.147 42.300 42.510 -0.105 0.000 2.365 182 c HN 0.556 nan 8.230 nan 0.000 0.527 183 V N 6.478 126.406 119.914 0.024 0.000 2.482 183 V HA 0.371 4.494 4.120 0.003 0.000 0.295 183 V C -0.546 175.560 176.094 0.019 0.000 1.026 183 V CA -0.413 61.859 62.300 -0.046 0.000 0.856 183 V CB 1.641 33.307 31.823 -0.262 0.000 1.001 183 V HN 0.832 nan 8.190 nan 0.000 0.424 184 D N 3.662 124.060 120.400 -0.004 0.000 2.274 184 D HA 0.251 4.893 4.640 0.003 0.000 0.239 184 D C 1.347 177.645 176.300 -0.003 0.000 1.104 184 D CA -0.608 53.386 54.000 -0.009 0.000 0.840 184 D CB 1.624 42.416 40.800 -0.013 0.000 1.100 184 D HN 0.658 nan 8.370 nan 0.000 0.477 185 R N 3.237 123.733 120.500 -0.006 0.000 2.237 185 R HA -0.023 4.319 4.340 0.003 0.000 0.219 185 R C 1.116 177.411 176.300 -0.008 0.000 1.080 185 R CA 0.819 56.916 56.100 -0.005 0.000 0.995 185 R CB -0.023 30.270 30.300 -0.012 0.000 0.875 185 R HN 0.260 nan 8.270 nan 0.000 0.462 186 R N 0.451 120.945 120.500 -0.011 0.000 2.307 186 R HA 0.071 4.413 4.340 0.003 0.000 0.199 186 R C 0.445 176.738 176.300 -0.012 0.000 1.000 186 R CA 0.765 56.858 56.100 -0.012 0.000 1.023 186 R CB 0.117 30.410 30.300 -0.013 0.000 0.908 186 R HN 0.502 nan 8.270 nan 0.000 0.473 187 E N 0.272 120.466 120.200 -0.010 0.000 3.995 187 E HA 0.383 4.735 4.350 0.003 0.000 0.227 187 E C -0.843 175.749 176.600 -0.013 0.000 0.888 187 E CA -0.977 55.416 56.400 -0.012 0.000 1.376 187 E CB 0.836 30.530 29.700 -0.010 0.000 1.869 187 E HN -0.214 nan 8.360 nan 0.000 0.399 188 K N -0.676 119.716 120.400 -0.013 0.000 3.733 188 K HA 0.164 4.486 4.320 0.003 0.000 0.880 188 K C -1.520 175.097 176.600 0.028 0.000 1.933 188 K CA 0.253 56.541 56.287 0.001 0.000 1.500 188 K CB -0.801 31.702 32.500 0.006 0.000 3.255 188 K HN 0.612 nan 8.250 nan 0.000 0.118 189 A N 0.969 123.815 122.820 0.044 0.000 2.544 189 A HA 0.821 5.143 4.320 0.003 0.000 0.291 189 A C -1.485 176.181 177.584 0.136 0.000 1.055 189 A CA -0.316 51.782 52.037 0.102 0.000 0.651 189 A CB 1.044 20.098 19.000 0.091 0.000 1.296 189 A HN 1.120 nan 8.150 nan 0.000 0.431 190 A N -0.101 122.832 122.820 0.190 0.000 2.287 190 A HA 0.862 5.184 4.320 0.003 0.000 0.273 190 A C -0.451 177.310 177.584 0.294 0.000 1.091 190 A CA 0.084 52.236 52.037 0.192 0.000 0.817 190 A CB 0.360 19.433 19.000 0.121 0.000 1.069 190 A HN 1.818 nan 8.150 nan 0.000 0.492 191 F N -0.848 119.133 119.950 0.052 0.000 3.084 191 F HA 0.441 4.970 4.527 0.003 0.000 0.336 191 F C -0.399 175.441 175.800 0.067 0.000 1.230 191 F CA -1.253 56.781 58.000 0.055 0.000 0.993 191 F CB 0.959 39.992 39.000 0.056 0.000 1.496 191 F HN 0.497 nan 8.300 nan 0.000 0.522 192 K N 1.096 121.176 120.400 -0.534 0.000 2.402 192 K HA 0.434 4.756 4.320 0.003 0.000 0.285 192 K C 0.389 176.940 176.600 -0.082 0.000 1.054 192 K CA 0.989 57.054 56.287 -0.371 0.000 1.001 192 K CB -0.183 31.971 32.500 -0.577 0.000 0.946 192 K HN 0.862 nan 8.250 nan 0.000 0.473 193 G N 3.022 111.822 108.800 -0.001 0.000 2.218 193 G HA2 -0.190 3.772 3.960 0.003 0.000 0.216 193 G HA3 -0.190 3.772 3.960 0.003 0.000 0.216 193 G C 0.407 175.386 174.900 0.131 0.000 0.994 193 G CA -0.199 44.946 45.100 0.076 0.000 0.637 193 G HN 0.661 nan 8.290 nan 0.000 0.505 194 D N 1.027 121.499 120.400 0.119 0.000 2.350 194 D HA 0.191 4.833 4.640 0.003 0.000 0.213 194 D C 1.231 177.590 176.300 0.099 0.000 1.031 194 D CA 0.546 54.629 54.000 0.139 0.000 0.861 194 D CB 0.234 41.113 40.800 0.132 0.000 0.926 194 D HN 0.318 nan 8.370 nan 0.000 0.520 195 S N -0.411 115.330 115.700 0.068 0.000 2.558 195 S HA 0.266 4.738 4.470 0.003 0.000 0.293 195 S C 1.522 176.129 174.600 0.012 0.000 1.292 195 S CA 0.919 59.142 58.200 0.039 0.000 1.063 195 S CB 0.854 64.097 63.200 0.072 0.000 0.831 195 S HN 0.497 nan 8.310 nan 0.000 0.499 196 G N 2.427 111.244 108.800 0.027 0.000 2.213 196 G HA2 -0.174 3.788 3.960 0.003 0.000 0.236 196 G HA3 -0.174 3.788 3.960 0.003 0.000 0.236 196 G C 0.396 175.456 174.900 0.267 0.000 0.991 196 G CA -0.156 44.992 45.100 0.080 0.000 0.629 196 G HN 1.130 nan 8.290 nan 0.000 0.517 197 G N 0.992 109.936 108.800 0.240 0.000 2.527 197 G HA2 0.551 4.514 3.960 0.003 0.000 0.248 197 G HA3 0.551 4.514 3.960 0.003 0.000 0.248 197 G C -1.937 173.113 174.900 0.250 0.000 1.231 197 G CA -0.251 45.027 45.100 0.296 0.000 0.838 197 G HN 0.300 nan 8.290 nan 0.000 0.570 198 P HA 0.252 nan 4.420 nan 0.000 0.277 198 P C -0.656 176.627 177.300 -0.027 0.000 1.240 198 P CA -0.647 62.230 63.100 -0.371 0.000 0.798 198 P CB 1.416 32.648 31.700 -0.781 0.000 0.979 199 L N 3.172 124.389 121.223 -0.009 0.000 2.295 199 L HA 0.392 4.734 4.340 0.003 0.000 0.281 199 L C -1.192 175.637 176.870 -0.069 0.000 1.018 199 L CA -0.311 54.532 54.840 0.005 0.000 0.841 199 L CB 0.099 42.103 42.059 -0.091 0.000 1.218 199 L HN 0.142 nan 8.230 nan 0.000 0.424 200 L N 5.329 126.511 121.223 -0.069 0.000 2.265 200 L HA 0.467 4.809 4.340 0.003 0.000 0.289 200 L C -0.764 176.095 176.870 -0.018 0.000 1.033 200 L CA -0.147 54.656 54.840 -0.061 0.000 0.814 200 L CB 1.115 43.131 42.059 -0.071 0.000 1.203 200 L HN 0.602 nan 8.230 nan 0.000 0.423 201 c N 3.018 121.650 118.600 0.053 0.000 2.301 201 c HA 0.354 4.926 4.570 0.003 0.000 0.323 201 c C 0.342 174.475 174.090 0.071 0.000 1.265 201 c CA -1.051 55.292 56.329 0.024 0.000 1.503 201 c CB 0.205 42.666 42.510 -0.081 0.000 2.195 201 c HN 0.924 nan 8.230 nan 0.000 0.477 202 N N 2.720 121.431 118.700 0.020 0.000 2.740 202 N HA -0.214 4.528 4.740 0.003 0.000 0.248 202 N C 0.201 175.729 175.510 0.029 0.000 1.062 202 N CA 1.384 54.448 53.050 0.025 0.000 0.704 202 N CB -1.513 36.991 38.487 0.028 0.000 0.968 202 N HN 1.010 nan 8.380 nan 0.000 0.547 203 N N -3.384 115.323 118.700 0.012 0.000 2.800 203 N HA -0.209 4.533 4.740 0.003 0.000 0.250 203 N C -0.503 174.974 175.510 -0.056 0.000 1.078 203 N CA 1.269 54.312 53.050 -0.013 0.000 0.804 203 N CB -0.582 37.908 38.487 0.005 0.000 1.135 203 N HN 0.301 nan 8.380 nan 0.000 0.565 210 H N 1.120 120.158 119.070 -0.054 0.000 2.482 210 H HA 0.209 4.767 4.556 0.003 0.000 0.286 210 H C 1.219 176.590 175.328 0.072 0.000 1.017 210 H CA 1.804 57.858 56.048 0.011 0.000 1.322 210 H CB 1.049 30.796 29.762 -0.025 0.000 1.426 210 H HN 0.801 nan 8.280 nan 0.000 0.546 211 G N -0.082 108.826 108.800 0.179 0.000 2.694 211 G HA2 0.562 4.524 3.960 0.003 0.000 0.290 211 G HA3 0.562 4.524 3.960 0.003 0.000 0.290 211 G C -1.241 173.881 174.900 0.369 0.000 1.386 211 G CA -0.596 44.681 45.100 0.295 0.000 0.872 211 G HN 0.045 nan 8.290 nan 0.000 0.475 212 I N 0.689 121.519 120.570 0.433 0.000 2.466 212 I HA 0.263 4.435 4.170 0.003 0.000 0.289 212 I C -0.026 176.143 176.117 0.087 0.000 1.026 212 I CA -1.067 60.429 61.300 0.328 0.000 1.078 212 I CB 2.254 40.414 38.000 0.266 0.000 1.249 212 I HN 0.114 nan 8.210 nan 0.000 0.429 213 V N 4.953 124.790 119.914 -0.129 0.000 2.557 213 V HA -0.027 4.095 4.120 0.003 0.000 0.301 213 V C 0.823 176.783 176.094 -0.223 0.000 1.026 213 V CA 0.880 62.834 62.300 -0.576 0.000 1.137 213 V CB 0.960 32.603 31.823 -0.301 0.000 0.917 213 V HN 0.994 nan 8.190 nan 0.000 0.484 214 S N 3.698 119.244 115.700 -0.257 0.000 3.597 214 S HA 0.380 4.852 4.470 0.003 0.000 0.206 214 S C -0.292 174.386 174.600 0.131 0.000 0.948 214 S CA 0.397 58.646 58.200 0.082 0.000 0.863 214 S CB 0.501 63.790 63.200 0.148 0.000 1.015 214 S HN 0.857 nan 8.310 nan 0.000 0.616 215 Y N -1.273 118.931 120.300 -0.160 0.000 2.725 215 Y HA 0.780 5.332 4.550 0.003 0.000 0.333 215 Y C -0.319 175.471 175.900 -0.184 0.000 1.242 215 Y CA -0.506 57.494 58.100 -0.167 0.000 1.059 215 Y CB 0.655 38.998 38.460 -0.196 0.000 1.306 215 Y HN 0.479 nan 8.280 nan 0.000 0.454 216 G N 0.593 109.381 108.800 -0.020 0.000 2.490 216 G HA2 0.383 4.345 3.960 0.003 0.000 0.308 216 G HA3 0.383 4.345 3.960 0.003 0.000 0.308 216 G C -1.911 173.152 174.900 0.272 0.000 1.286 216 G CA -1.493 43.610 45.100 0.006 0.000 0.825 216 G HN 0.635 nan 8.290 nan 0.000 0.479 217 K N 0.520 121.120 120.400 0.334 0.000 2.414 217 K HA 0.230 4.552 4.320 0.003 0.000 0.272 217 K C 1.814 178.548 176.600 0.224 0.000 0.993 217 K CA 0.533 56.987 56.287 0.277 0.000 0.964 217 K CB 1.195 33.818 32.500 0.206 0.000 0.925 217 K HN 0.574 nan 8.250 nan 0.000 0.487 218 S N 0.596 116.408 115.700 0.187 0.000 2.400 218 S HA -0.211 4.262 4.470 0.003 0.000 0.232 218 S C 1.909 176.660 174.600 0.252 0.000 1.025 218 S CA 1.667 59.975 58.200 0.180 0.000 0.993 218 S CB -0.396 62.879 63.200 0.125 0.000 0.808 218 S HN 0.693 nan 8.310 nan 0.000 0.478 219 S N 1.120 116.935 115.700 0.191 0.000 2.402 219 S HA 0.258 4.730 4.470 0.003 0.000 0.229 219 S C 1.888 176.570 174.600 0.137 0.000 1.021 219 S CA 0.980 59.270 58.200 0.149 0.000 0.974 219 S CB -1.201 62.050 63.200 0.084 0.000 0.800 219 S HN 1.664 nan 8.310 nan 0.000 0.484 220 G N 0.111 109.030 108.800 0.199 0.000 2.175 220 G HA2 -0.220 3.742 3.960 0.003 0.000 0.244 220 G HA3 -0.220 3.742 3.960 0.003 0.000 0.244 220 G C 0.162 175.097 174.900 0.058 0.000 0.982 220 G CA 0.045 45.229 45.100 0.140 0.000 0.641 220 G HN 0.613 nan 8.290 nan 0.000 0.527 225 P HA 0.296 nan 4.420 nan 0.000 0.284 225 P C -0.634 176.791 177.300 0.210 0.000 1.258 225 P CA -0.056 63.110 63.100 0.109 0.000 0.824 225 P CB 1.715 33.451 31.700 0.060 0.000 1.038 226 E N 0.319 120.615 120.200 0.160 0.000 2.334 226 E HA 0.608 4.960 4.350 0.003 0.000 0.256 226 E C -1.052 175.537 176.600 -0.017 0.000 0.958 226 E CA -1.263 55.172 56.400 0.057 0.000 0.821 226 E CB 1.100 30.846 29.700 0.076 0.000 1.269 226 E HN 0.052 nan 8.360 nan 0.000 0.413 227 V N 1.215 120.928 119.914 -0.335 0.000 2.448 227 V HA 0.409 4.531 4.120 0.003 0.000 0.295 227 V C -1.153 174.910 176.094 -0.053 0.000 1.025 227 V CA -0.627 61.513 62.300 -0.267 0.000 0.859 227 V CB 0.619 31.899 31.823 -0.905 0.000 0.988 227 V HN 0.493 nan 8.190 nan 0.000 0.431 228 F N 1.135 121.070 119.950 -0.026 0.000 2.538 228 F HA 0.557 5.085 4.527 0.003 0.000 0.325 228 F C 0.830 176.692 175.800 0.102 0.000 1.066 228 F CA -0.636 57.394 58.000 0.050 0.000 0.946 228 F CB 2.029 41.069 39.000 0.067 0.000 1.199 228 F HN 0.346 nan 8.300 nan 0.000 0.473 229 T N 2.264 116.986 114.554 0.280 0.000 2.884 229 T HA 0.193 4.545 4.350 0.003 0.000 0.298 229 T C 0.195 175.078 174.700 0.306 0.000 0.998 229 T CA -0.472 61.774 62.100 0.243 0.000 1.124 229 T CB 0.369 69.309 68.868 0.120 0.000 0.931 229 T HN 0.409 nan 8.240 nan 0.000 0.531 230 R N 3.576 124.271 120.500 0.323 0.000 2.248 230 R HA 0.232 4.574 4.340 0.003 0.000 0.337 230 R C 1.011 177.533 176.300 0.370 0.000 1.106 230 R CA -0.273 56.000 56.100 0.288 0.000 0.959 230 R CB -0.089 30.323 30.300 0.185 0.000 1.075 230 R HN 0.525 nan 8.270 nan 0.000 0.480 231 V N 2.843 122.955 119.914 0.329 0.000 2.324 231 V HA -0.323 3.799 4.120 0.003 0.000 0.250 231 V C 2.261 178.530 176.094 0.291 0.000 1.060 231 V CA 2.378 64.882 62.300 0.340 0.000 1.042 231 V CB -0.535 31.440 31.823 0.253 0.000 0.650 231 V HN 0.908 nan 8.190 nan 0.000 0.450 232 S N -0.366 115.441 115.700 0.179 0.000 2.469 232 S HA -0.155 4.317 4.470 0.003 0.000 0.238 232 S C 1.820 176.452 174.600 0.054 0.000 0.998 232 S CA 1.519 59.782 58.200 0.105 0.000 0.957 232 S CB -0.429 62.824 63.200 0.088 0.000 0.764 232 S HN 0.545 nan 8.310 nan 0.000 0.514 233 S N 0.469 116.165 115.700 -0.008 0.000 2.527 233 S HA 0.288 4.760 4.470 0.003 0.000 0.222 233 S C 0.421 174.743 174.600 -0.462 0.000 0.985 233 S CA 0.301 58.328 58.200 -0.287 0.000 0.921 233 S CB -0.321 62.572 63.200 -0.512 0.000 0.772 233 S HN 0.671 nan 8.310 nan 0.000 0.529 234 F N 0.274 120.286 119.950 0.104 0.000 2.661 234 F HA 0.379 4.908 4.527 0.004 0.000 0.306 234 F C 1.472 177.411 175.800 0.233 0.000 1.094 234 F CA -0.372 57.743 58.000 0.192 0.000 1.254 234 F CB -0.097 39.033 39.000 0.217 0.000 1.040 234 F HN 0.056 nan 8.300 nan 0.000 0.562 235 L N 1.275 122.646 121.223 0.247 0.000 1.997 235 L HA -0.178 4.164 4.340 0.003 0.000 0.216 235 L C -0.285 176.662 176.870 0.129 0.000 1.074 235 L CA 2.479 57.412 54.840 0.156 0.000 0.763 235 L CB -1.861 40.248 42.059 0.083 0.000 0.890 235 L HN 0.082 nan 8.230 nan 0.000 0.434 236 P HA -0.207 nan 4.420 nan 0.000 0.216 236 P C 1.369 178.754 177.300 0.142 0.000 1.150 236 P CA 1.328 64.491 63.100 0.104 0.000 0.837 236 P CB -0.187 31.573 31.700 0.100 0.000 0.786 237 W N 0.146 121.502 121.300 0.093 0.000 2.388 237 W HA -0.071 4.591 4.660 0.003 0.000 0.294 237 W C 1.857 178.405 176.519 0.049 0.000 1.212 237 W CA 1.124 58.529 57.345 0.101 0.000 1.271 237 W CB -0.749 28.857 29.460 0.245 0.000 1.126 237 W HN -0.195 nan 8.180 nan 0.000 0.535 238 I N 0.590 121.172 120.570 0.019 0.000 2.202 238 I HA -0.299 3.873 4.170 0.003 0.000 0.242 238 I C 2.538 178.458 176.117 -0.329 0.000 1.091 238 I CA 1.561 62.718 61.300 -0.238 0.000 1.368 238 I CB -0.575 37.422 38.000 -0.006 0.000 1.058 238 I HN -0.091 nan 8.210 nan 0.000 0.410 239 R N -0.069 120.326 120.500 -0.176 0.000 2.092 239 R HA -0.106 4.236 4.340 0.003 0.000 0.231 239 R C 2.272 178.450 176.300 -0.203 0.000 1.119 239 R CA 1.800 57.798 56.100 -0.169 0.000 0.970 239 R CB -0.521 29.731 30.300 -0.080 0.000 0.864 239 R HN 0.340 nan 8.270 nan 0.000 0.440 240 T N 0.061 114.494 114.554 -0.203 0.000 2.812 240 T HA -0.081 4.271 4.350 0.003 0.000 0.264 240 T C 1.801 176.334 174.700 -0.279 0.000 1.042 240 T CA 1.667 63.655 62.100 -0.187 0.000 1.140 240 T CB -0.169 68.629 68.868 -0.118 0.000 0.870 240 T HN 0.291 nan 8.240 nan 0.000 0.445 241 T N 2.145 116.410 114.554 -0.482 0.000 2.821 241 T HA 0.055 4.407 4.350 0.003 0.000 0.267 241 T C 2.006 176.425 174.700 -0.468 0.000 1.046 241 T CA 1.019 62.803 62.100 -0.526 0.000 1.139 241 T CB -0.237 68.092 68.868 -0.898 0.000 0.871 241 T HN 0.316 nan 8.240 nan 0.000 0.454 242 M N 0.126 119.361 119.600 -0.609 0.000 2.287 242 M HA 0.109 4.591 4.480 0.003 0.000 0.266 242 M C 2.537 178.680 176.300 -0.261 0.000 1.079 242 M CA 0.931 55.781 55.300 -0.750 0.000 1.146 242 M CB -0.218 31.866 32.600 -0.858 0.000 1.374 242 M HN 0.084 nan 8.290 nan 0.000 0.435 243 R N 0.982 121.362 120.500 -0.199 0.000 2.070 243 R HA -0.080 4.262 4.340 0.003 0.000 0.232 243 R C 1.356 177.625 176.300 -0.052 0.000 1.138 243 R CA 1.632 57.676 56.100 -0.094 0.000 0.936 243 R CB -0.144 30.104 30.300 -0.087 0.000 0.839 243 R HN 0.402 nan 8.270 nan 0.000 0.429 244 S N 0.000 115.658 115.700 -0.070 0.000 2.498 244 S HA 0.000 4.472 4.470 0.003 0.000 0.327 244 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 244 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517