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 1rjq_1_A DATA FIRST_RESID 7 DATA SEQUENCE PFDYILSGGT VIDGTNAPGR LADVGVRGDR IAAVGDLSAS SARRRIDVAG DATA SEQUENCE KVVSPGFIDS HTHDDNYLLK HRDMTPKISQ GVTTVVTGNC GISLAPLAHA DATA SEQUENCE NPPAPLDLLD EGGSFRFARF SDYLEALRAA PPAVNAACMV GHSTLRAAVM DATA SEQUENCE PDLRREATAD EIQAMQALAD DALASGAIGI STGAFYPPAA HASTEEIIEV DATA SEQUENCE CRPLITHGGV YATHMRDEGE HIVQALEETF RIGRELDVPV VISHHKVMGK DATA SEQUENCE LNFGRSKETL ALIEAAMASQ DVSLDAYPYV AGSTMLKQDR VLLAGRTLIT DATA SEQUENCE WCKPYPELSG RDLEEIAAER GKSKYDVVPE LQPAGAIYFM MDEPDVQRIL DATA SEQUENCE AFGPTMIGSA GLPHDERPHP RLWGTFPRVL GHYSRDLGLF PLETAVWKMT DATA SEQUENCE GLTAAKFGLA ERGQVQPGYY ADLVVFDPAT VADSATFEHP TERAAGIHSV DATA SEQUENCE YVNGAAVWED QSFTGQHAGR VLNR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.328 177.300 0.047 0.000 1.155 7 P CA 0.000 63.029 63.100 -0.118 0.000 0.800 7 P CB 0.000 31.661 31.700 -0.065 0.000 0.726 8 F N 1.032 120.957 119.950 -0.041 0.000 2.450 8 F HA 0.133 4.665 4.527 0.008 0.000 0.339 8 F C 1.986 177.755 175.800 -0.051 0.000 1.146 8 F CA -0.144 57.810 58.000 -0.077 0.000 1.267 8 F CB 0.172 39.103 39.000 -0.116 0.000 1.178 8 F HN 0.251 nan 8.300 nan 0.000 0.585 9 D N 0.447 120.921 120.400 0.124 0.000 2.144 9 D HA -0.125 4.520 4.640 0.008 0.000 0.200 9 D C -0.169 176.289 176.300 0.262 0.000 0.978 9 D CA 1.927 56.019 54.000 0.154 0.000 0.833 9 D CB -0.019 40.883 40.800 0.170 0.000 0.961 9 D HN 0.573 nan 8.370 nan 0.000 0.470 10 Y N -2.456 117.907 120.300 0.105 0.000 2.702 10 Y HA 0.547 5.102 4.550 0.007 0.000 0.336 10 Y C -1.606 174.335 175.900 0.068 0.000 1.203 10 Y CA -1.310 56.836 58.100 0.077 0.000 1.072 10 Y CB 0.774 39.260 38.460 0.042 0.000 1.327 10 Y HN -0.314 nan 8.280 nan 0.000 0.456 11 I N 2.987 123.693 120.570 0.226 0.000 2.498 11 I HA 0.366 4.541 4.170 0.008 0.000 0.290 11 I C -1.082 175.124 176.117 0.149 0.000 1.032 11 I CA -0.962 60.413 61.300 0.126 0.000 1.073 11 I CB 2.185 40.272 38.000 0.144 0.000 1.251 11 I HN 0.555 nan 8.210 nan 0.000 0.426 12 L N 6.156 127.432 121.223 0.088 0.000 2.282 12 L HA 0.350 4.694 4.340 0.008 0.000 0.287 12 L C 0.198 177.083 176.870 0.025 0.000 1.075 12 L CA -0.171 54.705 54.840 0.060 0.000 0.839 12 L CB 0.581 42.651 42.059 0.019 0.000 1.219 12 L HN 0.633 nan 8.230 nan 0.000 0.434 13 S N 0.579 116.295 115.700 0.028 0.000 2.578 13 S HA 0.788 5.262 4.470 0.008 0.000 0.301 13 S C 0.817 175.415 174.600 -0.003 0.000 1.091 13 S CA 0.009 58.218 58.200 0.015 0.000 1.032 13 S CB 2.033 65.250 63.200 0.028 0.000 1.064 13 S HN 0.893 nan 8.310 nan 0.000 0.508 14 G N 0.550 109.346 108.800 -0.007 0.000 2.179 14 G HA2 -0.086 3.879 3.960 0.008 0.000 0.260 14 G HA3 -0.086 3.879 3.960 0.008 0.000 0.260 14 G C 0.529 175.413 174.900 -0.027 0.000 0.977 14 G CA 0.092 45.184 45.100 -0.014 0.000 0.641 14 G HN 1.356 nan 8.290 nan 0.000 0.533 15 G N -1.229 107.549 108.800 -0.036 0.000 2.568 15 G HA2 0.614 4.579 3.960 0.008 0.000 0.293 15 G HA3 0.614 4.579 3.960 0.008 0.000 0.293 15 G C -0.302 174.569 174.900 -0.049 0.000 1.347 15 G CA 0.423 45.491 45.100 -0.054 0.000 1.039 15 G HN 0.578 nan 8.290 nan 0.000 0.523 16 T N 0.234 114.748 114.554 -0.066 0.000 2.758 16 T HA 0.444 4.798 4.350 0.008 0.000 0.285 16 T C -0.190 174.477 174.700 -0.055 0.000 0.981 16 T CA -0.189 61.879 62.100 -0.054 0.000 0.965 16 T CB 1.498 70.332 68.868 -0.056 0.000 0.927 16 T HN 0.257 nan 8.240 nan 0.000 0.448 17 V N 5.334 125.230 119.914 -0.031 0.000 2.432 17 V HA 0.416 4.540 4.120 0.008 0.000 0.275 17 V C 0.102 176.200 176.094 0.007 0.000 1.043 17 V CA -0.564 61.726 62.300 -0.016 0.000 0.925 17 V CB 1.016 32.828 31.823 -0.017 0.000 0.985 17 V HN 0.797 nan 8.190 nan 0.000 0.466 18 I N 4.880 125.473 120.570 0.039 0.000 2.428 18 I HA 0.245 4.420 4.170 0.008 0.000 0.279 18 I C 0.587 176.761 176.117 0.095 0.000 1.040 18 I CA -0.494 60.854 61.300 0.079 0.000 1.171 18 I CB 1.483 39.565 38.000 0.137 0.000 1.312 18 I HN 0.753 nan 8.210 nan 0.000 0.470 19 D N 4.028 124.462 120.400 0.058 0.000 2.392 19 D HA -0.049 4.596 4.640 0.008 0.000 0.228 19 D C 1.422 177.769 176.300 0.079 0.000 1.003 19 D CA 0.833 54.858 54.000 0.042 0.000 0.917 19 D CB 0.170 40.963 40.800 -0.012 0.000 0.890 19 D HN 0.734 nan 8.370 nan 0.000 0.532 20 G N -0.275 108.610 108.800 0.141 0.000 2.159 20 G HA2 -0.303 3.662 3.960 0.008 0.000 0.256 20 G HA3 -0.303 3.662 3.960 0.008 0.000 0.256 20 G C 0.914 175.986 174.900 0.288 0.000 0.977 20 G CA 0.791 46.020 45.100 0.215 0.000 0.652 20 G HN 0.720 nan 8.290 nan 0.000 0.531 21 T N -2.387 112.267 114.554 0.167 0.000 3.145 21 T HA 0.370 4.725 4.350 0.008 0.000 0.255 21 T C 0.769 175.427 174.700 -0.070 0.000 1.039 21 T CA 0.696 62.864 62.100 0.113 0.000 0.928 21 T CB 0.096 68.978 68.868 0.024 0.000 1.029 21 T HN 1.210 nan 8.240 nan 0.000 0.554 22 N N 1.010 119.676 118.700 -0.057 0.000 2.726 22 N HA -0.131 4.614 4.740 0.008 0.000 0.253 22 N C -0.546 174.864 175.510 -0.166 0.000 1.059 22 N CA 0.733 53.641 53.050 -0.236 0.000 0.701 22 N CB -1.484 36.509 38.487 -0.824 0.000 0.899 22 N HN 1.007 nan 8.380 nan 0.000 0.548 23 A N 0.703 123.484 122.820 -0.064 0.000 2.449 23 A HA 0.776 5.101 4.320 0.008 0.000 0.302 23 A C -2.582 174.995 177.584 -0.013 0.000 1.048 23 A CA -1.321 50.687 52.037 -0.050 0.000 0.708 23 A CB 1.367 20.341 19.000 -0.044 0.000 1.274 23 A HN 0.131 nan 8.150 nan 0.000 0.410 24 P HA 0.175 nan 4.420 nan 0.000 0.264 24 P C 0.665 177.971 177.300 0.010 0.000 1.179 24 P CA 0.695 63.799 63.100 0.007 0.000 0.763 24 P CB 0.534 32.234 31.700 0.000 0.000 0.806 25 G N 2.810 111.623 108.800 0.021 0.000 2.554 25 G HA2 0.349 4.314 3.960 0.008 0.000 0.238 25 G HA3 0.349 4.314 3.960 0.008 0.000 0.238 25 G C -0.376 174.525 174.900 0.001 0.000 1.259 25 G CA -0.485 44.624 45.100 0.014 0.000 0.843 25 G HN 0.652 nan 8.290 nan 0.000 0.582 26 R N 0.829 121.326 120.500 -0.006 0.000 2.725 26 R HA 0.495 4.840 4.340 0.008 0.000 0.277 26 R C -0.931 175.361 176.300 -0.014 0.000 0.987 26 R CA -1.126 54.968 56.100 -0.010 0.000 0.901 26 R CB 1.384 31.677 30.300 -0.011 0.000 1.207 26 R HN 0.333 nan 8.270 nan 0.000 0.463 27 L N 2.139 123.354 121.223 -0.013 0.000 2.477 27 L HA 0.488 4.833 4.340 0.008 0.000 0.272 27 L C -0.032 176.829 176.870 -0.014 0.000 1.157 27 L CA 0.212 55.043 54.840 -0.015 0.000 0.889 27 L CB 0.841 42.893 42.059 -0.012 0.000 1.158 27 L HN 0.936 nan 8.230 nan 0.000 0.473 28 A N 3.369 126.178 122.820 -0.017 0.000 2.599 28 A HA 0.559 4.883 4.320 0.008 0.000 0.294 28 A C -1.612 175.963 177.584 -0.016 0.000 1.055 28 A CA -0.911 51.117 52.037 -0.015 0.000 0.683 28 A CB 1.321 20.310 19.000 -0.019 0.000 1.278 28 A HN 0.556 nan 8.150 nan 0.000 0.412 29 D N 0.088 120.483 120.400 -0.009 0.000 2.332 29 D HA 0.562 5.207 4.640 0.008 0.000 0.252 29 D C -0.651 175.634 176.300 -0.026 0.000 1.050 29 D CA -0.126 53.870 54.000 -0.006 0.000 0.970 29 D CB 1.917 42.728 40.800 0.019 0.000 1.141 29 D HN 0.265 nan 8.370 nan 0.000 0.485 30 V N 0.479 120.367 119.914 -0.043 0.000 2.443 30 V HA 0.559 4.684 4.120 0.008 0.000 0.293 30 V C 0.460 176.455 176.094 -0.165 0.000 1.021 30 V CA -0.860 61.379 62.300 -0.101 0.000 0.848 30 V CB 1.701 33.466 31.823 -0.097 0.000 0.998 30 V HN 0.623 nan 8.190 nan 0.000 0.424 31 G N 3.329 111.957 108.800 -0.287 0.000 2.356 31 G HA2 0.634 4.598 3.960 0.008 0.000 0.322 31 G HA3 0.634 4.598 3.960 0.008 0.000 0.322 31 G C -1.038 173.420 174.900 -0.738 0.000 1.125 31 G CA -0.441 44.345 45.100 -0.522 0.000 0.885 31 G HN 0.539 nan 8.290 nan 0.000 0.467 32 V N 2.200 121.640 119.914 -0.789 0.000 2.604 32 V HA 0.641 4.766 4.120 0.008 0.000 0.305 32 V C -0.011 175.759 176.094 -0.539 0.000 1.043 32 V CA -0.944 60.914 62.300 -0.737 0.000 0.888 32 V CB 1.927 33.127 31.823 -1.038 0.000 0.995 32 V HN 0.815 nan 8.190 nan 0.000 0.429 33 R N 2.670 122.974 120.500 -0.326 0.000 2.483 33 R HA 0.596 4.941 4.340 0.008 0.000 0.303 33 R C 0.572 176.836 176.300 -0.060 0.000 0.987 33 R CA 0.620 56.649 56.100 -0.119 0.000 0.881 33 R CB 1.414 31.693 30.300 -0.035 0.000 1.177 33 R HN 1.138 nan 8.270 nan 0.000 0.451 34 G N 3.959 112.760 108.800 0.002 0.000 2.556 34 G HA2 -0.404 3.561 3.960 0.008 0.000 0.283 34 G HA3 -0.404 3.561 3.960 0.008 0.000 0.283 34 G C 0.090 175.025 174.900 0.059 0.000 1.177 34 G CA 0.595 45.721 45.100 0.043 0.000 0.978 34 G HN 0.792 nan 8.290 nan 0.000 0.554 35 D N 0.984 121.432 120.400 0.081 0.000 2.342 35 D HA 0.233 4.877 4.640 0.008 0.000 0.221 35 D C 0.936 177.314 176.300 0.130 0.000 1.101 35 D CA 0.194 54.280 54.000 0.144 0.000 0.837 35 D CB 0.112 41.043 40.800 0.220 0.000 0.938 35 D HN 0.478 nan 8.370 nan 0.000 0.508 36 R N 0.294 120.794 120.500 0.001 0.000 2.778 36 R HA 0.502 4.846 4.340 0.008 0.000 0.277 36 R C -0.117 176.097 176.300 -0.142 0.000 0.977 36 R CA -0.932 55.122 56.100 -0.075 0.000 0.950 36 R CB 1.749 31.974 30.300 -0.124 0.000 1.165 36 R HN 0.055 nan 8.270 nan 0.000 0.474 37 I N 2.111 122.604 120.570 -0.130 0.000 2.363 37 I HA 0.045 4.220 4.170 0.008 0.000 0.292 37 I C 1.357 177.323 176.117 -0.253 0.000 1.075 37 I CA 0.087 61.269 61.300 -0.197 0.000 1.333 37 I CB 1.428 39.360 38.000 -0.113 0.000 1.415 37 I HN 0.728 nan 8.210 nan 0.000 0.502 38 A N 5.668 128.227 122.820 -0.437 0.000 1.930 38 A HA 0.509 4.834 4.320 0.008 0.000 0.215 38 A C 1.013 178.372 177.584 -0.375 0.000 1.176 38 A CA 1.144 52.894 52.037 -0.480 0.000 0.632 38 A CB 0.097 18.542 19.000 -0.925 0.000 0.819 38 A HN 0.767 nan 8.150 nan 0.000 0.445 39 A N -2.205 120.366 122.820 -0.416 0.000 2.601 39 A HA 0.592 4.917 4.320 0.008 0.000 0.291 39 A C -1.499 175.994 177.584 -0.153 0.000 1.075 39 A CA -0.283 51.639 52.037 -0.193 0.000 0.671 39 A CB 0.852 19.827 19.000 -0.042 0.000 1.277 39 A HN 0.638 nan 8.150 nan 0.000 0.417 40 V N 0.438 120.305 119.914 -0.079 0.000 2.733 40 V HA 0.890 5.014 4.120 0.008 0.000 0.306 40 V C 0.608 176.685 176.094 -0.028 0.000 1.084 40 V CA 0.524 62.787 62.300 -0.062 0.000 0.905 40 V CB 1.105 32.885 31.823 -0.072 0.000 1.010 40 V HN 2.621 nan 8.190 nan 0.000 0.424 41 G N 3.375 112.165 108.800 -0.016 0.000 2.250 41 G HA2 0.043 4.008 3.960 0.008 0.000 0.252 41 G HA3 0.043 4.008 3.960 0.008 0.000 0.252 41 G C -1.311 173.594 174.900 0.008 0.000 1.325 41 G CA -0.260 44.837 45.100 -0.005 0.000 1.091 41 G HN 0.740 nan 8.290 nan 0.000 0.476 42 D N 1.205 121.611 120.400 0.010 0.000 2.344 42 D HA 0.385 5.030 4.640 0.008 0.000 0.253 42 D C 1.256 177.574 176.300 0.030 0.000 1.255 42 D CA -0.083 53.925 54.000 0.015 0.000 0.894 42 D CB 0.233 41.038 40.800 0.008 0.000 1.067 42 D HN 0.388 nan 8.370 nan 0.000 0.492 43 L N 3.069 124.318 121.223 0.044 0.000 2.872 43 L HA 0.048 4.393 4.340 0.008 0.000 0.245 43 L C 2.070 178.964 176.870 0.041 0.000 1.211 43 L CA -0.190 54.695 54.840 0.074 0.000 1.013 43 L CB -0.039 42.107 42.059 0.146 0.000 1.326 43 L HN 0.307 nan 8.230 nan 0.000 0.525 44 S N 0.348 116.059 115.700 0.019 0.000 2.400 44 S HA -0.175 4.300 4.470 0.008 0.000 0.232 44 S C 1.886 176.476 174.600 -0.016 0.000 1.025 44 S CA 0.998 59.200 58.200 0.004 0.000 0.993 44 S CB -0.122 63.080 63.200 0.002 0.000 0.808 44 S HN 0.411 nan 8.310 nan 0.000 0.478 45 A N 0.727 123.534 122.820 -0.021 0.000 2.251 45 A HA 0.459 4.783 4.320 0.008 0.000 0.209 45 A C 0.956 178.488 177.584 -0.087 0.000 1.187 45 A CA -0.165 51.847 52.037 -0.042 0.000 0.823 45 A CB -0.157 18.826 19.000 -0.030 0.000 0.846 45 A HN 0.397 nan 8.150 nan 0.000 0.486 46 S N 0.416 116.048 115.700 -0.114 0.000 2.457 46 S HA 0.374 4.848 4.470 0.008 0.000 0.289 46 S C 0.287 174.696 174.600 -0.319 0.000 1.163 46 S CA -0.362 57.665 58.200 -0.289 0.000 1.078 46 S CB 1.239 64.213 63.200 -0.376 0.000 0.987 46 S HN 0.422 nan 8.310 nan 0.000 0.482 47 S N 2.599 118.088 115.700 -0.352 0.000 2.562 47 S HA 0.583 5.057 4.470 0.008 0.000 0.281 47 S C -0.143 174.286 174.600 -0.285 0.000 1.333 47 S CA -0.361 57.692 58.200 -0.245 0.000 1.052 47 S CB 0.154 63.240 63.200 -0.190 0.000 0.884 47 S HN 0.913 nan 8.310 nan 0.000 0.506 48 A N 4.388 127.142 122.820 -0.111 0.000 2.549 48 A HA 0.558 4.883 4.320 0.008 0.000 0.297 48 A C 0.488 178.093 177.584 0.036 0.000 1.061 48 A CA -0.826 51.209 52.037 -0.003 0.000 0.690 48 A CB 1.114 20.164 19.000 0.084 0.000 1.287 48 A HN 0.894 nan 8.150 nan 0.000 0.402 49 R N -0.071 120.474 120.500 0.075 0.000 2.189 49 R HA 0.058 4.402 4.340 0.008 0.000 0.218 49 R C -0.028 176.324 176.300 0.086 0.000 1.074 49 R CA 0.946 57.090 56.100 0.072 0.000 0.991 49 R CB 0.066 30.417 30.300 0.085 0.000 0.883 49 R HN 0.628 nan 8.270 nan 0.000 0.457 50 R N -0.155 120.420 120.500 0.125 0.000 2.584 50 R HA 0.326 4.670 4.340 0.008 0.000 0.276 50 R C -1.028 175.357 176.300 0.141 0.000 1.046 50 R CA -0.721 55.454 56.100 0.124 0.000 0.906 50 R CB 2.291 32.675 30.300 0.141 0.000 1.215 50 R HN -0.116 nan 8.270 nan 0.000 0.449 51 R N 3.573 124.133 120.500 0.100 0.000 2.352 51 R HA 0.385 4.729 4.340 0.008 0.000 0.304 51 R C -0.776 175.573 176.300 0.081 0.000 1.104 51 R CA -0.382 55.774 56.100 0.093 0.000 0.991 51 R CB 0.625 30.962 30.300 0.062 0.000 1.140 51 R HN 0.550 nan 8.270 nan 0.000 0.540 52 I N 2.950 123.579 120.570 0.099 0.000 2.379 52 I HA 0.042 4.217 4.170 0.008 0.000 0.290 52 I C 0.219 176.365 176.117 0.049 0.000 1.063 52 I CA -0.321 61.027 61.300 0.080 0.000 1.351 52 I CB 0.911 38.972 38.000 0.103 0.000 1.410 52 I HN 0.461 nan 8.210 nan 0.000 0.505 53 D N 6.901 127.320 120.400 0.032 0.000 2.358 53 D HA 0.159 4.804 4.640 0.008 0.000 0.258 53 D C 0.426 176.701 176.300 -0.042 0.000 1.223 53 D CA -0.216 53.787 54.000 0.004 0.000 0.886 53 D CB 1.033 41.838 40.800 0.010 0.000 1.120 53 D HN 0.333 nan 8.370 nan 0.000 0.482 54 V N 1.904 121.778 119.914 -0.066 0.000 2.909 54 V HA 0.613 4.738 4.120 0.008 0.000 0.362 54 V C 0.560 176.596 176.094 -0.097 0.000 1.356 54 V CA -0.452 61.765 62.300 -0.138 0.000 1.195 54 V CB -0.288 31.446 31.823 -0.148 0.000 1.256 54 V HN 0.605 nan 8.190 nan 0.000 0.567 55 A N 0.772 123.557 122.820 -0.058 0.000 2.540 55 A HA 0.502 4.826 4.320 0.008 0.000 0.239 55 A C 1.716 179.275 177.584 -0.041 0.000 1.061 55 A CA 1.053 53.067 52.037 -0.039 0.000 0.758 55 A CB -0.530 18.458 19.000 -0.019 0.000 0.991 55 A HN 2.206 nan 8.150 nan 0.000 0.502 56 G N 1.379 110.156 108.800 -0.038 0.000 2.179 56 G HA2 -0.204 3.760 3.960 0.008 0.000 0.260 56 G HA3 -0.204 3.760 3.960 0.008 0.000 0.260 56 G C 0.282 175.151 174.900 -0.052 0.000 0.977 56 G CA 0.749 45.831 45.100 -0.030 0.000 0.641 56 G HN 0.777 nan 8.290 nan 0.000 0.533 57 K N -0.259 120.087 120.400 -0.089 0.000 2.211 57 K HA 0.789 5.114 4.320 0.008 0.000 0.237 57 K C -0.115 176.359 176.600 -0.210 0.000 1.002 57 K CA -0.844 55.357 56.287 -0.144 0.000 0.885 57 K CB 2.212 34.621 32.500 -0.151 0.000 1.136 57 K HN 0.128 nan 8.250 nan 0.000 0.448 58 V N 1.269 120.947 119.914 -0.394 0.000 2.513 58 V HA 0.310 4.435 4.120 0.008 0.000 0.299 58 V C -0.540 175.362 176.094 -0.320 0.000 1.035 58 V CA -0.918 61.111 62.300 -0.450 0.000 0.889 58 V CB 2.013 33.313 31.823 -0.872 0.000 0.988 58 V HN 0.373 nan 8.190 nan 0.000 0.440 59 V N 4.839 124.674 119.914 -0.131 0.000 2.357 59 V HA 0.649 4.774 4.120 0.008 0.000 0.284 59 V C 0.143 176.268 176.094 0.050 0.000 1.018 59 V CA -0.126 62.164 62.300 -0.016 0.000 0.841 59 V CB 1.560 33.374 31.823 -0.015 0.000 0.991 59 V HN 1.033 nan 8.190 nan 0.000 0.437 60 S N 5.881 121.673 115.700 0.153 0.000 2.704 60 S HA 0.830 5.305 4.470 0.008 0.000 0.296 60 S C -3.145 171.552 174.600 0.163 0.000 1.138 60 S CA -1.963 56.369 58.200 0.220 0.000 0.875 60 S CB 2.582 66.063 63.200 0.467 0.000 1.151 60 S HN 0.390 nan 8.310 nan 0.000 0.500 61 P HA 0.324 nan 4.420 nan 0.000 0.272 61 P C 0.129 177.460 177.300 0.052 0.000 1.240 61 P CA -0.033 63.140 63.100 0.121 0.000 0.791 61 P CB 0.042 31.832 31.700 0.151 0.000 0.978 62 G N 0.790 109.582 108.800 -0.013 0.000 2.491 62 G HA2 0.264 4.228 3.960 0.008 0.000 0.242 62 G HA3 0.264 4.228 3.960 0.008 0.000 0.242 62 G C -0.694 174.150 174.900 -0.094 0.000 1.266 62 G CA -0.250 44.743 45.100 -0.179 0.000 0.844 62 G HN 0.211 nan 8.290 nan 0.000 0.571 63 F N 0.491 120.346 119.950 -0.158 0.000 2.443 63 F HA 0.347 4.880 4.527 0.010 0.000 0.353 63 F C 0.894 176.463 175.800 -0.384 0.000 1.101 63 F CA -1.243 56.568 58.000 -0.315 0.000 1.226 63 F CB 0.725 39.381 39.000 -0.572 0.000 1.140 63 F HN 0.137 nan 8.300 nan 0.000 0.557 64 I N 3.153 123.661 120.570 -0.102 0.000 2.328 64 I HA 0.123 4.297 4.170 0.008 0.000 0.287 64 I C -0.074 175.950 176.117 -0.155 0.000 1.012 64 I CA -0.644 60.573 61.300 -0.138 0.000 1.195 64 I CB 0.937 38.902 38.000 -0.058 0.000 1.350 64 I HN 0.390 nan 8.210 nan 0.000 0.464 65 D N 4.851 125.136 120.400 -0.191 0.000 2.359 65 D HA 0.018 4.662 4.640 0.008 0.000 0.250 65 D C 1.360 177.647 176.300 -0.022 0.000 1.264 65 D CA 0.085 54.116 54.000 0.052 0.000 0.911 65 D CB 1.045 41.880 40.800 0.058 0.000 1.056 65 D HN 0.608 nan 8.370 nan 0.000 0.499 66 S N 2.999 118.725 115.700 0.043 0.000 2.474 66 S HA -0.174 4.301 4.470 0.008 0.000 0.235 66 S C 0.795 175.373 174.600 -0.038 0.000 0.997 66 S CA 0.584 58.727 58.200 -0.095 0.000 0.949 66 S CB -0.133 63.172 63.200 0.176 0.000 0.766 66 S HN 0.620 nan 8.310 nan 0.000 0.517 67 H N 1.121 120.163 119.070 -0.045 0.000 2.974 67 H HA 0.474 5.035 4.556 0.009 0.000 0.285 67 H C -0.331 174.910 175.328 -0.145 0.000 1.227 67 H CA 0.071 56.072 56.048 -0.079 0.000 1.569 67 H CB 0.873 30.641 29.762 0.009 0.000 1.648 67 H HN 0.343 nan 8.280 nan 0.000 0.521 68 T N 0.377 114.685 114.554 -0.410 0.000 2.926 68 T HA 0.325 4.679 4.350 0.008 0.000 0.289 68 T C -0.206 174.142 174.700 -0.586 0.000 1.054 68 T CA -0.826 61.063 62.100 -0.352 0.000 1.015 68 T CB 1.675 70.433 68.868 -0.185 0.000 1.167 68 T HN 0.628 nan 8.240 nan 0.000 0.526 69 H N 0.553 119.581 119.070 -0.070 0.000 2.674 69 H HA 0.289 4.849 4.556 0.008 0.000 0.235 69 H C -0.449 174.875 175.328 -0.007 0.000 1.330 69 H CA -0.435 55.597 56.048 -0.026 0.000 1.052 69 H CB 0.280 30.058 29.762 0.027 0.000 1.954 69 H HN 0.626 nan 8.280 nan 0.000 0.566 70 D N 0.288 120.701 120.400 0.021 0.000 2.328 70 D HA -0.027 4.617 4.640 0.008 0.000 0.221 70 D C 1.010 177.381 176.300 0.118 0.000 1.072 70 D CA 0.087 54.118 54.000 0.053 0.000 0.850 70 D CB 0.358 41.152 40.800 -0.010 0.000 0.922 70 D HN 0.352 nan 8.370 nan 0.000 0.516 71 D N 0.919 121.370 120.400 0.086 0.000 2.230 71 D HA -0.247 4.398 4.640 0.008 0.000 0.189 71 D C 1.702 178.078 176.300 0.127 0.000 1.006 71 D CA 1.362 55.391 54.000 0.049 0.000 0.853 71 D CB -0.200 40.530 40.800 -0.116 0.000 0.959 71 D HN 0.123 nan 8.370 nan 0.000 0.449 72 N N -1.567 117.215 118.700 0.137 0.000 2.376 72 N HA -0.107 4.638 4.740 0.008 0.000 0.177 72 N C 1.476 177.151 175.510 0.276 0.000 1.024 72 N CA 0.395 53.549 53.050 0.173 0.000 0.893 72 N CB -0.216 38.308 38.487 0.062 0.000 0.980 72 N HN 0.171 nan 8.380 nan 0.000 0.439 73 Y N 0.974 121.391 120.300 0.194 0.000 2.274 73 Y HA -0.037 4.518 4.550 0.008 0.000 0.290 73 Y C 1.797 177.726 175.900 0.048 0.000 1.145 73 Y CA 1.284 59.438 58.100 0.091 0.000 1.203 73 Y CB -0.164 38.213 38.460 -0.139 0.000 0.984 73 Y HN 0.086 nan 8.280 nan 0.000 0.533 74 L N -0.932 120.355 121.223 0.107 0.000 2.127 74 L HA -0.266 4.079 4.340 0.008 0.000 0.211 74 L C 2.131 178.957 176.870 -0.073 0.000 1.089 74 L CA 1.180 56.020 54.840 0.000 0.000 0.757 74 L CB -0.511 41.548 42.059 0.001 0.000 0.899 74 L HN 0.271 nan 8.230 nan 0.000 0.434 75 L N -1.107 120.087 121.223 -0.047 0.000 2.127 75 L HA -0.058 4.287 4.340 0.008 0.000 0.203 75 L C 2.448 179.228 176.870 -0.150 0.000 1.080 75 L CA 0.689 55.482 54.840 -0.079 0.000 0.768 75 L CB -0.324 41.742 42.059 0.012 0.000 0.924 75 L HN 0.101 nan 8.230 nan 0.000 0.444 76 K N -1.012 119.267 120.400 -0.201 0.000 2.314 76 K HA 0.108 4.432 4.320 0.008 0.000 0.198 76 K C 0.160 176.245 176.600 -0.859 0.000 1.045 76 K CA 0.734 56.762 56.287 -0.433 0.000 0.988 76 K CB 0.230 32.525 32.500 -0.341 0.000 0.783 76 K HN 0.338 nan 8.250 nan 0.000 0.484 77 H N 0.319 119.120 119.070 -0.448 0.000 2.490 77 H HA 0.269 4.830 4.556 0.008 0.000 0.230 77 H C 0.493 175.595 175.328 -0.378 0.000 1.417 77 H CA -0.176 55.562 56.048 -0.516 0.000 1.449 77 H CB 0.573 29.696 29.762 -1.065 0.000 1.649 77 H HN -0.017 nan 8.280 nan 0.000 0.519 78 R N 0.558 120.959 120.500 -0.165 0.000 2.211 78 R HA -0.134 4.211 4.340 0.008 0.000 0.240 78 R C 1.518 177.702 176.300 -0.193 0.000 1.144 78 R CA 1.669 57.716 56.100 -0.088 0.000 0.992 78 R CB 0.084 30.389 30.300 0.009 0.000 0.869 78 R HN 0.569 nan 8.270 nan 0.000 0.462 79 D N 0.571 120.745 120.400 -0.376 0.000 2.178 79 D HA -0.196 4.449 4.640 0.008 0.000 0.201 79 D C 0.723 176.665 176.300 -0.596 0.000 0.980 79 D CA 0.554 53.954 54.000 -0.999 0.000 0.842 79 D CB -0.062 40.315 40.800 -0.705 0.000 0.948 79 D HN 0.034 nan 8.370 nan 0.000 0.472 80 M N 0.841 120.290 119.600 -0.252 0.000 2.393 80 M HA -0.177 4.308 4.480 0.008 0.000 0.201 80 M C 0.767 176.940 176.300 -0.211 0.000 0.403 80 M CA 0.599 55.830 55.300 -0.115 0.000 0.471 80 M CB -2.862 29.658 32.600 -0.134 0.000 1.669 80 M HN 0.084 nan 8.290 nan 0.000 0.864 81 T N -0.023 114.424 114.554 -0.178 0.000 2.699 81 T HA -0.128 4.227 4.350 0.008 0.000 0.268 81 T C -0.729 173.627 174.700 -0.574 0.000 1.036 81 T CA 1.974 63.953 62.100 -0.202 0.000 1.147 81 T CB -0.593 68.339 68.868 0.107 0.000 0.862 81 T HN 0.386 nan 8.240 nan 0.000 0.446 82 P HA -0.076 nan 4.420 nan 0.000 0.218 82 P C 1.498 178.264 177.300 -0.890 0.000 1.148 82 P CA 1.168 63.219 63.100 -1.748 0.000 0.822 82 P CB 0.071 30.802 31.700 -1.615 0.000 0.784 83 K N -0.594 119.470 120.400 -0.560 0.000 2.141 83 K HA 0.134 4.459 4.320 0.008 0.000 0.202 83 K C 2.127 178.518 176.600 -0.347 0.000 1.045 83 K CA 0.851 56.925 56.287 -0.355 0.000 0.971 83 K CB -1.087 31.254 32.500 -0.265 0.000 0.795 83 K HN 0.273 nan 8.250 nan 0.000 0.459 84 I N 0.461 120.806 120.570 -0.374 0.000 2.454 84 I HA -0.166 4.009 4.170 0.008 0.000 0.254 84 I C 1.965 177.641 176.117 -0.735 0.000 1.156 84 I CA 1.546 62.616 61.300 -0.384 0.000 1.433 84 I CB -0.636 37.247 38.000 -0.196 0.000 1.082 84 I HN -0.054 nan 8.210 nan 0.000 0.432 85 S N 0.718 115.820 115.700 -0.997 0.000 2.474 85 S HA -0.113 4.362 4.470 0.008 0.000 0.235 85 S C 1.745 176.000 174.600 -0.575 0.000 0.997 85 S CA 0.737 58.104 58.200 -1.388 0.000 0.949 85 S CB -0.476 62.182 63.200 -0.903 0.000 0.766 85 S HN 0.714 nan 8.310 nan 0.000 0.517 86 Q N 0.260 119.871 119.800 -0.315 0.000 2.282 86 Q HA 0.372 4.716 4.340 0.008 0.000 0.206 86 Q C 1.189 177.226 176.000 0.061 0.000 0.878 86 Q CA 0.261 56.052 55.803 -0.020 0.000 0.944 86 Q CB 0.574 29.394 28.738 0.136 0.000 1.100 86 Q HN 0.733 nan 8.270 nan 0.000 0.509 87 G N 0.683 109.382 108.800 -0.168 0.000 2.163 87 G HA2 -0.216 3.749 3.960 0.008 0.000 0.213 87 G HA3 -0.216 3.749 3.960 0.008 0.000 0.213 87 G C 0.107 174.744 174.900 -0.438 0.000 0.991 87 G CA -0.231 44.667 45.100 -0.337 0.000 0.653 87 G HN 0.180 nan 8.290 nan 0.000 0.518 88 V N 1.850 121.595 119.914 -0.282 0.000 2.555 88 V HA 0.484 4.609 4.120 0.008 0.000 0.286 88 V C 1.634 177.582 176.094 -0.244 0.000 1.044 88 V CA 1.298 63.407 62.300 -0.318 0.000 1.026 88 V CB 1.298 32.915 31.823 -0.343 0.000 0.981 88 V HN 0.720 nan 8.190 nan 0.000 0.480 89 T N -0.356 114.074 114.554 -0.206 0.000 2.975 89 T HA 0.198 4.553 4.350 0.008 0.000 0.257 89 T C 0.522 175.154 174.700 -0.114 0.000 1.003 89 T CA 0.007 62.028 62.100 -0.131 0.000 0.932 89 T CB 0.448 69.262 68.868 -0.091 0.000 1.087 89 T HN 0.567 nan 8.240 nan 0.000 0.512 90 T N 2.242 116.714 114.554 -0.137 0.000 2.993 90 T HA 0.642 4.997 4.350 0.008 0.000 0.312 90 T C -1.114 173.492 174.700 -0.155 0.000 1.115 90 T CA -0.679 61.344 62.100 -0.129 0.000 1.027 90 T CB 2.280 71.083 68.868 -0.108 0.000 1.116 90 T HN 0.438 nan 8.240 nan 0.000 0.464 91 V N 0.342 120.169 119.914 -0.146 0.000 2.680 91 V HA 0.893 5.018 4.120 0.008 0.000 0.309 91 V C -0.574 175.410 176.094 -0.183 0.000 1.052 91 V CA -0.913 61.293 62.300 -0.157 0.000 0.908 91 V CB 1.761 33.509 31.823 -0.125 0.000 1.001 91 V HN 0.624 nan 8.190 nan 0.000 0.431 92 V N 4.488 124.251 119.914 -0.250 0.000 2.350 92 V HA 0.590 4.714 4.120 0.008 0.000 0.276 92 V C 0.820 176.774 176.094 -0.235 0.000 1.028 92 V CA 0.488 62.603 62.300 -0.309 0.000 0.860 92 V CB 1.193 32.662 31.823 -0.590 0.000 0.990 92 V HN 1.240 nan 8.190 nan 0.000 0.453 93 T N 0.835 115.305 114.554 -0.140 0.000 2.922 93 T HA 0.686 5.041 4.350 0.008 0.000 0.281 93 T C 0.753 175.412 174.700 -0.068 0.000 1.005 93 T CA -0.047 61.991 62.100 -0.103 0.000 0.982 93 T CB 1.606 70.465 68.868 -0.015 0.000 1.158 93 T HN 1.821 nan 8.240 nan 0.000 0.566 94 G N 1.205 109.982 108.800 -0.038 0.000 2.324 94 G HA2 -0.204 3.760 3.960 0.008 0.000 0.292 94 G HA3 -0.204 3.760 3.960 0.008 0.000 0.292 94 G C -0.381 174.520 174.900 0.003 0.000 1.079 94 G CA -0.062 45.050 45.100 0.018 0.000 1.026 94 G HN 1.013 nan 8.290 nan 0.000 0.506 95 N N -1.478 117.193 118.700 -0.047 0.000 2.482 95 N HA 0.573 5.317 4.740 0.008 0.000 0.279 95 N C 1.227 176.873 175.510 0.226 0.000 1.182 95 N CA 0.057 53.077 53.050 -0.050 0.000 0.969 95 N CB 0.972 39.129 38.487 -0.550 0.000 1.201 95 N HN 0.667 nan 8.380 nan 0.000 0.523 96 C N 0.661 120.139 119.300 0.298 0.000 4.331 96 C HA -0.105 4.359 4.460 0.008 0.000 0.293 96 C C 1.455 176.644 174.990 0.331 0.000 1.436 96 C CA 0.552 59.837 59.018 0.445 0.000 1.993 96 C CB -2.668 25.527 27.740 0.757 0.000 1.266 96 C HN 1.206 nan 8.230 nan 0.000 0.795 97 G N -0.707 108.224 108.800 0.217 0.000 2.184 97 G HA2 -0.289 3.675 3.960 0.008 0.000 0.264 97 G HA3 -0.289 3.675 3.960 0.008 0.000 0.264 97 G C -0.150 174.839 174.900 0.149 0.000 0.975 97 G CA 0.352 45.566 45.100 0.190 0.000 0.642 97 G HN 0.911 nan 8.290 nan 0.000 0.536 98 I N 2.548 123.215 120.570 0.162 0.000 2.337 98 I HA 0.480 4.655 4.170 0.008 0.000 0.285 98 I C 0.480 176.682 176.117 0.142 0.000 1.041 98 I CA -0.153 61.231 61.300 0.139 0.000 1.199 98 I CB 1.302 39.373 38.000 0.119 0.000 1.370 98 I HN 0.282 nan 8.210 nan 0.000 0.470 99 S N 5.007 120.785 115.700 0.129 0.000 2.536 99 S HA 0.428 4.903 4.470 0.008 0.000 0.298 99 S C 0.350 174.966 174.600 0.026 0.000 1.083 99 S CA -0.851 57.390 58.200 0.069 0.000 0.995 99 S CB 2.430 65.699 63.200 0.115 0.000 1.058 99 S HN 0.508 nan 8.310 nan 0.000 0.488 100 L N 1.691 122.767 121.223 -0.245 0.000 2.083 100 L HA 0.331 4.675 4.340 0.008 0.000 0.209 100 L C 0.825 177.529 176.870 -0.277 0.000 1.083 100 L CA 2.048 56.581 54.840 -0.511 0.000 0.752 100 L CB -0.915 40.725 42.059 -0.699 0.000 0.899 100 L HN 0.985 nan 8.230 nan 0.000 0.433 101 A N -0.641 122.032 122.820 -0.245 0.000 2.384 101 A HA 0.781 5.106 4.320 0.008 0.000 0.312 101 A C -2.657 175.093 177.584 0.277 0.000 1.113 101 A CA -1.395 50.648 52.037 0.010 0.000 0.779 101 A CB 1.017 19.896 19.000 -0.203 0.000 1.307 101 A HN 0.075 nan 8.150 nan 0.000 0.436 102 P HA 0.558 nan 4.420 nan 0.000 0.297 102 P C -1.434 175.995 177.300 0.215 0.000 1.331 102 P CA -0.237 63.008 63.100 0.242 0.000 0.803 102 P CB 1.267 33.108 31.700 0.234 0.000 0.929 103 L N 3.119 124.488 121.223 0.244 0.000 2.905 103 L HA 0.575 4.919 4.340 0.008 0.000 0.260 103 L C -1.654 175.373 176.870 0.262 0.000 0.933 103 L CA -0.497 54.492 54.840 0.249 0.000 1.034 103 L CB 1.428 43.667 42.059 0.301 0.000 1.550 103 L HN 0.428 nan 8.230 nan 0.000 0.480 104 A N 3.920 126.843 122.820 0.171 0.000 2.322 104 A HA 0.737 5.062 4.320 0.008 0.000 0.327 104 A C -1.086 176.573 177.584 0.124 0.000 1.394 104 A CA -0.198 51.911 52.037 0.120 0.000 0.921 104 A CB -0.007 19.020 19.000 0.045 0.000 1.153 104 A HN 0.741 nan 8.150 nan 0.000 0.523 105 H N 1.956 121.052 119.070 0.044 0.000 3.026 105 H HA 0.499 5.059 4.556 0.008 0.000 0.352 105 H C 0.289 175.596 175.328 -0.035 0.000 1.090 105 H CA 0.102 56.132 56.048 -0.031 0.000 1.268 105 H CB 2.090 31.786 29.762 -0.110 0.000 1.816 105 H HN 0.511 nan 8.280 nan 0.000 0.518 106 A N 3.461 126.390 122.820 0.181 0.000 2.123 106 A HA 0.032 4.356 4.320 0.008 0.000 0.214 106 A C 0.339 178.015 177.584 0.154 0.000 1.152 106 A CA 0.506 52.620 52.037 0.128 0.000 0.728 106 A CB 0.150 19.166 19.000 0.027 0.000 0.814 106 A HN 0.617 nan 8.150 nan 0.000 0.464 107 N N 0.613 119.515 118.700 0.337 0.000 2.687 107 N HA 0.196 4.941 4.740 0.008 0.000 0.275 107 N C -3.239 172.036 175.510 -0.392 0.000 1.789 107 N CA -0.765 52.302 53.050 0.028 0.000 0.806 107 N CB 1.055 39.593 38.487 0.086 0.000 1.256 107 N HN 0.241 nan 8.380 nan 0.000 0.500 108 P HA 0.114 nan 4.420 nan 0.000 0.266 108 P C -2.484 174.492 177.300 -0.540 0.000 1.195 108 P CA -0.518 62.025 63.100 -0.929 0.000 0.768 108 P CB 0.116 31.114 31.700 -1.169 0.000 0.838 109 P HA 0.095 nan 4.420 nan 0.000 0.271 109 P C -0.167 177.018 177.300 -0.191 0.000 1.216 109 P CA -0.081 62.874 63.100 -0.242 0.000 0.776 109 P CB 0.480 32.066 31.700 -0.190 0.000 0.881 110 A N 5.477 128.229 122.820 -0.113 0.000 2.483 110 A HA 0.216 4.541 4.320 0.008 0.000 0.238 110 A C -1.254 176.252 177.584 -0.130 0.000 1.070 110 A CA -0.852 51.136 52.037 -0.082 0.000 0.770 110 A CB -0.832 18.158 19.000 -0.017 0.000 1.008 110 A HN 0.487 nan 8.150 nan 0.000 0.497 111 P HA 0.082 nan 4.420 nan 0.000 0.256 111 P C 0.638 177.843 177.300 -0.158 0.000 1.384 111 P CA -0.005 62.949 63.100 -0.244 0.000 0.879 111 P CB 0.177 31.513 31.700 -0.607 0.000 1.403 112 L N 1.573 122.708 121.223 -0.146 0.000 2.191 112 L HA -0.148 4.197 4.340 0.008 0.000 0.212 112 L C 1.969 178.828 176.870 -0.019 0.000 1.103 112 L CA 1.853 56.644 54.840 -0.083 0.000 0.769 112 L CB -1.330 40.565 42.059 -0.272 0.000 0.908 112 L HN 0.085 nan 8.230 nan 0.000 0.438 113 D N -0.954 119.402 120.400 -0.073 0.000 2.351 113 D HA -0.212 4.433 4.640 0.008 0.000 0.216 113 D C 1.998 178.277 176.300 -0.036 0.000 0.968 113 D CA 0.763 54.740 54.000 -0.038 0.000 0.899 113 D CB -0.560 40.243 40.800 0.005 0.000 0.907 113 D HN 0.326 nan 8.370 nan 0.000 0.514 114 L N -0.487 120.753 121.223 0.027 0.000 2.265 114 L HA -0.030 4.315 4.340 0.008 0.000 0.215 114 L C 2.142 179.019 176.870 0.011 0.000 1.117 114 L CA 0.651 55.507 54.840 0.026 0.000 0.782 114 L CB -0.200 41.879 42.059 0.034 0.000 0.914 114 L HN 0.088 nan 8.230 nan 0.000 0.441 115 L N -1.931 119.306 121.223 0.023 0.000 2.554 115 L HA 0.135 4.480 4.340 0.008 0.000 0.225 115 L C 0.521 177.178 176.870 -0.354 0.000 1.104 115 L CA -0.219 54.581 54.840 -0.068 0.000 0.866 115 L CB -0.056 42.017 42.059 0.023 0.000 1.047 115 L HN 0.056 nan 8.230 nan 0.000 0.468 116 D N 1.004 121.327 120.400 -0.128 0.000 2.350 116 D HA 0.036 4.681 4.640 0.008 0.000 0.249 116 D C 0.391 176.517 176.300 -0.290 0.000 1.119 116 D CA 0.451 54.393 54.000 -0.097 0.000 0.886 116 D CB 1.563 42.412 40.800 0.082 0.000 1.195 116 D HN 0.070 nan 8.370 nan 0.000 0.437 117 E N 0.509 120.587 120.200 -0.203 0.000 2.562 117 E HA 0.318 4.673 4.350 0.008 0.000 0.214 117 E C -0.260 176.299 176.600 -0.069 0.000 0.979 117 E CA -0.329 55.990 56.400 -0.136 0.000 1.002 117 E CB 0.588 30.251 29.700 -0.062 0.000 1.048 117 E HN 0.642 nan 8.360 nan 0.000 0.488 118 G N -0.321 108.448 108.800 -0.051 0.000 2.949 118 G HA2 0.126 4.091 3.960 0.008 0.000 0.658 118 G HA3 0.126 4.091 3.960 0.008 0.000 0.658 118 G C 0.474 175.369 174.900 -0.009 0.000 1.194 118 G CA -0.391 44.694 45.100 -0.025 0.000 1.204 118 G HN 0.448 nan 8.290 nan 0.000 0.524 119 G N 0.482 109.295 108.800 0.022 0.000 2.179 119 G HA2 -0.134 3.831 3.960 0.008 0.000 0.257 119 G HA3 -0.134 3.831 3.960 0.008 0.000 0.257 119 G C 1.529 176.435 174.900 0.010 0.000 1.010 119 G CA 1.096 46.209 45.100 0.023 0.000 0.736 119 G HN 1.794 nan 8.290 nan 0.000 0.513 120 S N -0.748 114.974 115.700 0.037 0.000 2.428 120 S HA 0.138 4.613 4.470 0.008 0.000 0.230 120 S C 0.897 175.437 174.600 -0.101 0.000 1.014 120 S CA 0.416 58.584 58.200 -0.052 0.000 0.957 120 S CB -0.080 63.052 63.200 -0.113 0.000 0.784 120 S HN 0.391 nan 8.310 nan 0.000 0.499 121 F N 3.059 122.981 119.950 -0.047 0.000 2.651 121 F HA 0.223 4.754 4.527 0.007 0.000 0.347 121 F C 1.512 177.263 175.800 -0.082 0.000 1.284 121 F CA -0.441 57.550 58.000 -0.015 0.000 1.175 121 F CB -0.127 38.881 39.000 0.012 0.000 1.542 121 F HN 0.145 nan 8.300 nan 0.000 0.661 122 R N 0.103 120.495 120.500 -0.180 0.000 2.509 122 R HA 0.235 4.580 4.340 0.008 0.000 0.297 122 R C -0.872 175.172 176.300 -0.427 0.000 0.951 122 R CA -0.204 55.702 56.100 -0.323 0.000 1.103 122 R CB -0.088 29.934 30.300 -0.464 0.000 1.283 122 R HN 0.170 nan 8.270 nan 0.000 0.534 123 F N 1.478 121.441 119.950 0.023 0.000 2.350 123 F HA 0.466 4.998 4.527 0.008 0.000 0.365 123 F C 1.350 177.180 175.800 0.050 0.000 1.122 123 F CA -0.797 57.217 58.000 0.022 0.000 1.139 123 F CB 1.714 40.715 39.000 0.002 0.000 1.220 123 F HN 0.068 nan 8.300 nan 0.000 0.499 124 A N 4.292 127.215 122.820 0.173 0.000 1.968 124 A HA 0.056 4.381 4.320 0.008 0.000 0.217 124 A C 1.097 178.777 177.584 0.159 0.000 1.169 124 A CA 0.835 52.954 52.037 0.136 0.000 0.638 124 A CB -0.067 18.984 19.000 0.085 0.000 0.812 124 A HN 0.671 nan 8.150 nan 0.000 0.446 125 R N -2.804 117.806 120.500 0.184 0.000 2.740 125 R HA 0.476 4.820 4.340 0.008 0.000 0.282 125 R C 0.056 176.481 176.300 0.207 0.000 0.969 125 R CA -0.732 55.476 56.100 0.181 0.000 0.918 125 R CB 0.959 31.342 30.300 0.139 0.000 1.175 125 R HN 0.198 nan 8.270 nan 0.000 0.464 126 F N 1.641 121.638 119.950 0.079 0.000 2.171 126 F HA -0.231 4.301 4.527 0.008 0.000 0.300 126 F C 2.234 178.070 175.800 0.061 0.000 1.090 126 F CA 2.259 60.297 58.000 0.064 0.000 1.293 126 F CB 0.135 39.155 39.000 0.034 0.000 1.013 126 F HN 0.618 nan 8.300 nan 0.000 0.486 127 S N -0.707 115.095 115.700 0.171 0.000 2.399 127 S HA -0.209 4.265 4.470 0.008 0.000 0.231 127 S C 1.709 176.293 174.600 -0.026 0.000 1.022 127 S CA 1.394 59.634 58.200 0.067 0.000 0.983 127 S CB -0.675 62.575 63.200 0.084 0.000 0.803 127 S HN 0.409 nan 8.310 nan 0.000 0.480 128 D N 0.496 120.911 120.400 0.025 0.000 2.144 128 D HA -0.074 4.571 4.640 0.008 0.000 0.200 128 D C 1.605 177.825 176.300 -0.133 0.000 0.978 128 D CA 1.210 55.248 54.000 0.064 0.000 0.833 128 D CB -0.455 40.502 40.800 0.261 0.000 0.961 128 D HN 0.592 nan 8.370 nan 0.000 0.470 129 Y N 1.743 121.697 120.300 -0.576 0.000 2.133 129 Y HA -0.126 4.429 4.550 0.008 0.000 0.287 129 Y C 2.212 177.679 175.900 -0.722 0.000 1.134 129 Y CA 1.240 58.630 58.100 -1.183 0.000 1.133 129 Y CB -0.548 37.161 38.460 -1.253 0.000 0.987 129 Y HN -0.131 nan 8.280 nan 0.000 0.502 130 L N 0.077 120.883 121.223 -0.695 0.000 2.083 130 L HA -0.221 4.124 4.340 0.008 0.000 0.209 130 L C 2.351 178.979 176.870 -0.404 0.000 1.083 130 L CA 1.842 56.346 54.840 -0.560 0.000 0.752 130 L CB -0.630 41.279 42.059 -0.250 0.000 0.899 130 L HN 0.284 nan 8.230 nan 0.000 0.433 131 E N 0.186 120.218 120.200 -0.280 0.000 2.110 131 E HA -0.216 4.139 4.350 0.008 0.000 0.193 131 E C 2.322 178.801 176.600 -0.201 0.000 0.988 131 E CA 1.154 57.447 56.400 -0.177 0.000 0.804 131 E CB -0.158 29.487 29.700 -0.092 0.000 0.745 131 E HN 0.506 nan 8.360 nan 0.000 0.458 132 A N 0.990 123.649 122.820 -0.269 0.000 1.902 132 A HA -0.158 4.167 4.320 0.008 0.000 0.217 132 A C 2.162 179.576 177.584 -0.283 0.000 1.181 132 A CA 1.012 52.919 52.037 -0.216 0.000 0.623 132 A CB -0.570 18.324 19.000 -0.177 0.000 0.818 132 A HN 0.136 nan 8.150 nan 0.000 0.443 133 L N -1.033 119.919 121.223 -0.451 0.000 2.017 133 L HA -0.191 4.153 4.340 0.008 0.000 0.208 133 L C 2.894 179.618 176.870 -0.244 0.000 1.073 133 L CA 1.488 56.096 54.840 -0.387 0.000 0.745 133 L CB -0.481 41.268 42.059 -0.517 0.000 0.894 133 L HN 0.369 nan 8.230 nan 0.000 0.432 134 R N -0.136 120.231 120.500 -0.222 0.000 2.096 134 R HA -0.122 4.222 4.340 0.008 0.000 0.235 134 R C 2.356 178.587 176.300 -0.114 0.000 1.127 134 R CA 1.267 57.279 56.100 -0.145 0.000 0.968 134 R CB -0.460 29.766 30.300 -0.124 0.000 0.861 134 R HN 0.347 nan 8.270 nan 0.000 0.440 135 A N 1.033 123.782 122.820 -0.120 0.000 1.969 135 A HA 0.083 4.408 4.320 0.008 0.000 0.218 135 A C 1.358 178.881 177.584 -0.101 0.000 1.169 135 A CA 1.407 53.389 52.037 -0.093 0.000 0.635 135 A CB 0.111 19.062 19.000 -0.081 0.000 0.810 135 A HN 0.307 nan 8.150 nan 0.000 0.445 136 A N 0.344 123.087 122.820 -0.129 0.000 3.159 136 A HA 0.561 4.886 4.320 0.008 0.000 0.330 136 A C -2.773 174.715 177.584 -0.160 0.000 1.032 136 A CA -1.431 50.512 52.037 -0.157 0.000 0.841 136 A CB 0.214 19.117 19.000 -0.162 0.000 1.093 136 A HN 0.239 nan 8.150 nan 0.000 0.478 137 P HA 0.145 nan 4.420 nan 0.000 0.265 137 P C -2.707 174.591 177.300 -0.003 0.000 1.187 137 P CA -0.320 62.741 63.100 -0.064 0.000 0.766 137 P CB 0.710 32.399 31.700 -0.018 0.000 0.820 138 P HA 0.139 nan 4.420 nan 0.000 0.297 138 P C 0.352 177.700 177.300 0.080 0.000 1.307 138 P CA -0.341 62.780 63.100 0.035 0.000 0.773 138 P CB 0.646 32.320 31.700 -0.043 0.000 1.265 139 A N -0.188 122.643 122.820 0.019 0.000 2.119 139 A HA 0.120 4.444 4.320 0.008 0.000 0.217 139 A C 1.185 178.771 177.584 0.003 0.000 1.153 139 A CA 1.249 53.304 52.037 0.031 0.000 0.692 139 A CB -1.044 17.902 19.000 -0.090 0.000 0.799 139 A HN 0.472 nan 8.150 nan 0.000 0.458 140 V N -3.205 116.685 119.914 -0.041 0.000 3.019 140 V HA 0.498 4.623 4.120 0.008 0.000 0.317 140 V C -0.609 175.445 176.094 -0.067 0.000 1.094 140 V CA -1.668 60.595 62.300 -0.061 0.000 1.000 140 V CB 1.198 32.964 31.823 -0.095 0.000 1.060 140 V HN 0.220 nan 8.190 nan 0.000 0.443 141 N N 1.156 119.807 118.700 -0.082 0.000 2.467 141 N HA 0.617 5.362 4.740 0.008 0.000 0.262 141 N C -0.282 175.170 175.510 -0.096 0.000 1.234 141 N CA 0.321 53.314 53.050 -0.096 0.000 0.952 141 N CB 1.588 40.007 38.487 -0.112 0.000 1.158 141 N HN 1.196 nan 8.380 nan 0.000 0.463 142 A N 0.142 122.906 122.820 -0.093 0.000 2.359 142 A HA 0.700 5.025 4.320 0.008 0.000 0.303 142 A C -0.871 176.675 177.584 -0.064 0.000 1.066 142 A CA -0.754 51.235 52.037 -0.080 0.000 0.730 142 A CB 1.014 19.970 19.000 -0.074 0.000 1.211 142 A HN 0.626 nan 8.150 nan 0.000 0.439 143 A N 1.828 124.608 122.820 -0.067 0.000 2.328 143 A HA 0.570 4.894 4.320 0.008 0.000 0.318 143 A C -0.319 177.259 177.584 -0.011 0.000 1.347 143 A CA -0.334 51.677 52.037 -0.044 0.000 0.842 143 A CB -0.292 18.653 19.000 -0.093 0.000 1.148 143 A HN 0.953 nan 8.150 nan 0.000 0.499 144 C N 3.157 122.505 119.300 0.080 0.000 2.341 144 C HA 0.706 5.171 4.460 0.008 0.000 0.338 144 C C 0.521 175.624 174.990 0.187 0.000 1.257 144 C CA -0.520 58.605 59.018 0.179 0.000 1.883 144 C CB -0.063 27.887 27.740 0.351 0.000 2.334 144 C HN 0.842 nan 8.230 nan 0.000 0.524 145 M N 2.012 121.690 119.600 0.130 0.000 2.644 145 M HA 0.549 5.034 4.480 0.008 0.000 0.316 145 M C -0.390 175.913 176.300 0.005 0.000 1.200 145 M CA -0.590 54.725 55.300 0.026 0.000 0.944 145 M CB 1.867 34.477 32.600 0.016 0.000 1.691 145 M HN 0.514 nan 8.290 nan 0.000 0.471 146 V N 0.977 120.780 119.914 -0.185 0.000 2.532 146 V HA 0.787 4.912 4.120 0.008 0.000 0.295 146 V C -0.138 175.947 176.094 -0.015 0.000 1.041 146 V CA -0.239 61.955 62.300 -0.176 0.000 0.926 146 V CB 1.655 33.205 31.823 -0.456 0.000 0.992 146 V HN 0.914 nan 8.190 nan 0.000 0.457 147 G N 3.394 112.231 108.800 0.061 0.000 2.332 147 G HA2 0.245 4.210 3.960 0.008 0.000 0.310 147 G HA3 0.245 4.210 3.960 0.008 0.000 0.310 147 G C 0.585 175.557 174.900 0.121 0.000 1.123 147 G CA -0.031 45.127 45.100 0.097 0.000 0.873 147 G HN 1.037 nan 8.290 nan 0.000 0.460 148 H N 1.890 120.995 119.070 0.058 0.000 2.387 148 H HA -0.120 4.441 4.556 0.008 0.000 0.299 148 H C 1.961 177.333 175.328 0.073 0.000 1.099 148 H CA 1.807 57.897 56.048 0.069 0.000 1.315 148 H CB 0.344 30.159 29.762 0.088 0.000 1.380 148 H HN 0.469 nan 8.280 nan 0.000 0.513 149 S N -0.362 115.291 115.700 -0.077 0.000 2.406 149 S HA -0.090 4.385 4.470 0.008 0.000 0.228 149 S C 2.112 176.661 174.600 -0.085 0.000 1.020 149 S CA 1.289 59.408 58.200 -0.135 0.000 0.965 149 S CB -0.138 63.057 63.200 -0.009 0.000 0.798 149 S HN 0.503 nan 8.310 nan 0.000 0.488 150 T N 2.986 117.539 114.554 -0.001 0.000 2.777 150 T HA 0.057 4.412 4.350 0.008 0.000 0.266 150 T C 1.722 176.438 174.700 0.026 0.000 1.040 150 T CA 0.875 63.002 62.100 0.045 0.000 1.141 150 T CB -0.371 68.575 68.868 0.130 0.000 0.868 150 T HN 0.263 nan 8.240 nan 0.000 0.444 151 L N 0.351 121.580 121.223 0.009 0.000 2.046 151 L HA -0.089 4.256 4.340 0.008 0.000 0.208 151 L C 2.920 179.773 176.870 -0.029 0.000 1.077 151 L CA 1.411 56.260 54.840 0.015 0.000 0.747 151 L CB -0.513 41.573 42.059 0.044 0.000 0.896 151 L HN 0.160 nan 8.230 nan 0.000 0.432 152 R N 0.021 120.445 120.500 -0.127 0.000 2.073 152 R HA -0.151 4.194 4.340 0.008 0.000 0.234 152 R C 2.435 178.704 176.300 -0.053 0.000 1.134 152 R CA 1.422 57.453 56.100 -0.116 0.000 0.952 152 R CB -0.530 29.646 30.300 -0.208 0.000 0.850 152 R HN 0.358 nan 8.270 nan 0.000 0.433 153 A N 1.024 123.811 122.820 -0.055 0.000 1.972 153 A HA -0.104 4.221 4.320 0.008 0.000 0.219 153 A C 2.271 179.869 177.584 0.024 0.000 1.169 153 A CA 1.710 53.726 52.037 -0.034 0.000 0.635 153 A CB -0.449 18.497 19.000 -0.089 0.000 0.810 153 A HN 0.419 nan 8.150 nan 0.000 0.446 154 A N -1.206 121.634 122.820 0.034 0.000 2.016 154 A HA 0.241 4.565 4.320 0.008 0.000 0.217 154 A C 1.997 179.608 177.584 0.045 0.000 1.162 154 A CA 1.569 53.642 52.037 0.060 0.000 0.662 154 A CB -0.223 18.823 19.000 0.077 0.000 0.812 154 A HN 0.356 nan 8.150 nan 0.000 0.450 155 V N -0.659 119.273 119.914 0.030 0.000 2.908 155 V HA 0.142 4.267 4.120 0.008 0.000 0.240 155 V C 0.930 177.035 176.094 0.019 0.000 1.117 155 V CA 0.521 62.837 62.300 0.027 0.000 1.133 155 V CB -0.289 31.552 31.823 0.030 0.000 0.857 155 V HN 0.459 nan 8.190 nan 0.000 0.478 156 M N 2.743 122.350 119.600 0.011 0.000 2.120 156 M HA 0.240 4.725 4.480 0.008 0.000 0.354 156 M C -1.357 174.945 176.300 0.005 0.000 1.287 156 M CA -1.329 53.975 55.300 0.006 0.000 1.103 156 M CB 1.181 33.781 32.600 -0.000 0.000 1.623 156 M HN 0.018 nan 8.290 nan 0.000 0.471 157 P HA -0.052 nan 4.420 nan 0.000 0.225 157 P C -0.364 176.932 177.300 -0.006 0.000 1.156 157 P CA 1.273 64.373 63.100 0.001 0.000 0.787 157 P CB 0.160 31.859 31.700 -0.003 0.000 0.802 158 D N -0.584 119.808 120.400 -0.013 0.000 2.575 158 D HA 0.206 4.851 4.640 0.008 0.000 0.250 158 D C 0.816 177.096 176.300 -0.032 0.000 1.279 158 D CA -0.475 53.509 54.000 -0.027 0.000 0.925 158 D CB 0.855 41.632 40.800 -0.037 0.000 1.261 158 D HN -0.215 nan 8.370 nan 0.000 0.567 159 L N 2.622 123.826 121.223 -0.030 0.000 2.418 159 L HA 0.212 4.557 4.340 0.008 0.000 0.218 159 L C 1.526 178.382 176.870 -0.024 0.000 1.125 159 L CA 0.253 55.083 54.840 -0.017 0.000 0.835 159 L CB -0.028 42.025 42.059 -0.009 0.000 0.953 159 L HN 0.210 nan 8.230 nan 0.000 0.454 160 R N 1.909 122.341 120.500 -0.113 0.000 4.464 160 R HA 0.129 4.474 4.340 0.008 0.000 0.229 160 R C -0.268 175.634 176.300 -0.663 0.000 1.916 160 R CA 0.001 55.874 56.100 -0.378 0.000 1.601 160 R CB -0.320 29.802 30.300 -0.298 0.000 1.315 160 R HN 0.408 nan 8.270 nan 0.000 0.725 161 R N -1.781 118.539 120.500 -0.300 0.000 2.741 161 R HA 0.181 4.526 4.340 0.008 0.000 0.276 161 R C -1.368 174.948 176.300 0.027 0.000 1.028 161 R CA -1.029 54.979 56.100 -0.153 0.000 0.865 161 R CB 0.750 30.980 30.300 -0.117 0.000 1.268 161 R HN 0.045 nan 8.270 nan 0.000 0.475 162 E N 0.959 121.192 120.200 0.054 0.000 2.390 162 E HA 0.396 4.751 4.350 0.008 0.000 0.261 162 E C -0.535 176.096 176.600 0.053 0.000 1.076 162 E CA -0.227 56.218 56.400 0.075 0.000 0.905 162 E CB 1.058 30.797 29.700 0.065 0.000 0.984 162 E HN 0.598 nan 8.360 nan 0.000 0.427 163 A N 2.825 125.686 122.820 0.068 0.000 2.371 163 A HA 0.278 4.603 4.320 0.008 0.000 0.257 163 A C 0.308 177.919 177.584 0.044 0.000 1.089 163 A CA -0.074 51.996 52.037 0.057 0.000 0.794 163 A CB 0.418 19.466 19.000 0.080 0.000 1.029 163 A HN 0.750 nan 8.150 nan 0.000 0.488 164 T N -0.850 113.724 114.554 0.033 0.000 2.816 164 T HA 0.487 4.841 4.350 0.008 0.000 0.282 164 T C 1.393 176.112 174.700 0.031 0.000 0.993 164 T CA -0.026 62.090 62.100 0.027 0.000 0.994 164 T CB 0.995 69.875 68.868 0.020 0.000 1.025 164 T HN 1.212 nan 8.240 nan 0.000 0.529 165 A N 0.777 123.612 122.820 0.026 0.000 1.908 165 A HA -0.111 4.213 4.320 0.008 0.000 0.218 165 A C 2.048 179.648 177.584 0.028 0.000 1.181 165 A CA 1.813 53.866 52.037 0.026 0.000 0.627 165 A CB -1.091 17.921 19.000 0.021 0.000 0.818 165 A HN 0.902 nan 8.150 nan 0.000 0.445 166 D N -0.307 120.108 120.400 0.025 0.000 2.117 166 D HA -0.125 4.519 4.640 0.008 0.000 0.197 166 D C 1.965 178.283 176.300 0.030 0.000 0.987 166 D CA 1.515 55.530 54.000 0.025 0.000 0.829 166 D CB -0.373 40.439 40.800 0.020 0.000 0.961 166 D HN 0.677 nan 8.370 nan 0.000 0.460 167 E N 0.108 120.327 120.200 0.032 0.000 2.106 167 E HA -0.069 4.285 4.350 0.008 0.000 0.192 167 E C 2.334 178.964 176.600 0.050 0.000 0.984 167 E CA 0.325 56.748 56.400 0.038 0.000 0.806 167 E CB 0.062 29.783 29.700 0.035 0.000 0.750 167 E HN 0.311 nan 8.360 nan 0.000 0.458 168 I N 1.187 121.789 120.570 0.054 0.000 2.315 168 I HA -0.293 3.882 4.170 0.008 0.000 0.248 168 I C 2.410 178.561 176.117 0.057 0.000 1.117 168 I CA 1.209 62.548 61.300 0.065 0.000 1.404 168 I CB -0.187 37.847 38.000 0.057 0.000 1.071 168 I HN 0.123 nan 8.210 nan 0.000 0.419 169 Q N 0.500 120.327 119.800 0.045 0.000 2.084 169 Q HA -0.187 4.158 4.340 0.008 0.000 0.202 169 Q C 2.455 178.481 176.000 0.044 0.000 0.978 169 Q CA 1.806 57.634 55.803 0.041 0.000 0.844 169 Q CB -0.256 28.502 28.738 0.033 0.000 0.898 169 Q HN 0.575 nan 8.270 nan 0.000 0.426 170 A N 0.608 123.454 122.820 0.044 0.000 1.902 170 A HA -0.177 4.148 4.320 0.008 0.000 0.217 170 A C 2.038 179.653 177.584 0.052 0.000 1.181 170 A CA 1.352 53.416 52.037 0.044 0.000 0.623 170 A CB -0.442 18.582 19.000 0.040 0.000 0.818 170 A HN 0.289 nan 8.150 nan 0.000 0.443 171 M N -1.121 118.515 119.600 0.061 0.000 2.175 171 M HA -0.157 4.327 4.480 0.008 0.000 0.264 171 M C 2.487 178.831 176.300 0.073 0.000 1.063 171 M CA 1.571 56.915 55.300 0.074 0.000 1.119 171 M CB -0.358 32.304 32.600 0.103 0.000 1.377 171 M HN 0.551 nan 8.290 nan 0.000 0.415 172 Q N 0.736 120.577 119.800 0.068 0.000 2.124 172 Q HA -0.148 4.197 4.340 0.008 0.000 0.202 172 Q C 1.944 177.976 176.000 0.052 0.000 0.977 172 Q CA 1.844 57.684 55.803 0.061 0.000 0.850 172 Q CB -0.048 28.724 28.738 0.056 0.000 0.901 172 Q HN 0.525 nan 8.270 nan 0.000 0.429 173 A N 0.904 123.754 122.820 0.050 0.000 1.898 173 A HA -0.123 4.202 4.320 0.008 0.000 0.216 173 A C 2.214 179.824 177.584 0.043 0.000 1.181 173 A CA 1.060 53.125 52.037 0.048 0.000 0.620 173 A CB -0.644 18.383 19.000 0.046 0.000 0.819 173 A HN 0.409 nan 8.150 nan 0.000 0.442 174 L N -0.859 120.391 121.223 0.044 0.000 2.056 174 L HA -0.175 4.170 4.340 0.008 0.000 0.207 174 L C 3.100 179.972 176.870 0.004 0.000 1.078 174 L CA 1.033 55.899 54.840 0.043 0.000 0.749 174 L CB -0.551 41.544 42.059 0.059 0.000 0.901 174 L HN 0.442 nan 8.230 nan 0.000 0.433 175 A N -0.061 122.758 122.820 -0.001 0.000 1.902 175 A HA -0.287 4.037 4.320 0.008 0.000 0.217 175 A C 1.952 179.486 177.584 -0.084 0.000 1.181 175 A CA 2.130 54.137 52.037 -0.050 0.000 0.623 175 A CB -0.634 18.368 19.000 0.004 0.000 0.818 175 A HN 0.453 nan 8.150 nan 0.000 0.443 176 D N -0.347 120.041 120.400 -0.020 0.000 2.117 176 D HA -0.145 4.500 4.640 0.008 0.000 0.198 176 D C 1.281 177.530 176.300 -0.085 0.000 0.982 176 D CA 1.444 55.440 54.000 -0.007 0.000 0.828 176 D CB -0.087 40.773 40.800 0.099 0.000 0.967 176 D HN 0.361 nan 8.370 nan 0.000 0.464 177 D N -0.092 120.289 120.400 -0.031 0.000 2.144 177 D HA -0.116 4.529 4.640 0.008 0.000 0.199 177 D C 2.007 178.276 176.300 -0.053 0.000 0.984 177 D CA 1.196 55.189 54.000 -0.012 0.000 0.834 177 D CB -0.392 40.432 40.800 0.040 0.000 0.955 177 D HN 0.324 nan 8.370 nan 0.000 0.465 178 A N 0.935 123.683 122.820 -0.121 0.000 1.877 178 A HA -0.132 4.193 4.320 0.008 0.000 0.216 178 A C 2.428 179.831 177.584 -0.302 0.000 1.186 178 A CA 0.954 52.830 52.037 -0.269 0.000 0.620 178 A CB -0.845 17.747 19.000 -0.681 0.000 0.822 178 A HN 0.185 nan 8.150 nan 0.000 0.443 179 L N -0.737 120.260 121.223 -0.376 0.000 2.046 179 L HA -0.202 4.143 4.340 0.008 0.000 0.208 179 L C 3.081 179.678 176.870 -0.456 0.000 1.077 179 L CA 1.094 55.665 54.840 -0.448 0.000 0.747 179 L CB -0.556 41.123 42.059 -0.634 0.000 0.896 179 L HN 0.438 nan 8.230 nan 0.000 0.432 180 A N -0.844 121.680 122.820 -0.493 0.000 1.972 180 A HA -0.176 4.148 4.320 0.008 0.000 0.219 180 A C 2.417 179.982 177.584 -0.032 0.000 1.169 180 A CA 2.033 53.968 52.037 -0.169 0.000 0.635 180 A CB -0.476 18.517 19.000 -0.011 0.000 0.810 180 A HN 0.394 nan 8.150 nan 0.000 0.446 181 S N -2.093 113.599 115.700 -0.013 0.000 2.527 181 S HA 0.331 4.806 4.470 0.008 0.000 0.222 181 S C 1.366 176.015 174.600 0.083 0.000 0.985 181 S CA 0.947 59.187 58.200 0.067 0.000 0.921 181 S CB 0.264 63.555 63.200 0.151 0.000 0.772 181 S HN 1.427 nan 8.310 nan 0.000 0.529 182 G N 0.495 109.327 108.800 0.053 0.000 2.425 182 G HA2 0.023 3.988 3.960 0.008 0.000 0.177 182 G HA3 0.023 3.988 3.960 0.008 0.000 0.177 182 G C 0.127 175.077 174.900 0.083 0.000 0.999 182 G CA -0.323 44.818 45.100 0.069 0.000 0.723 182 G HN 0.672 nan 8.290 nan 0.000 0.491 183 A N 0.886 123.732 122.820 0.044 0.000 2.531 183 A HA 0.553 4.877 4.320 0.008 0.000 0.236 183 A C 1.557 179.127 177.584 -0.023 0.000 1.062 183 A CA 0.635 52.655 52.037 -0.029 0.000 0.760 183 A CB -0.109 18.641 19.000 -0.416 0.000 0.995 183 A HN 1.394 nan 8.150 nan 0.000 0.501 184 I N -0.178 120.408 120.570 0.026 0.000 3.793 184 I HA 0.519 4.693 4.170 0.008 0.000 0.315 184 I C 0.691 176.844 176.117 0.061 0.000 1.275 184 I CA 0.463 61.797 61.300 0.057 0.000 1.214 184 I CB -0.212 37.848 38.000 0.099 0.000 1.018 184 I HN 0.696 nan 8.210 nan 0.000 0.439 185 G N 1.125 109.934 108.800 0.015 0.000 2.321 185 G HA2 0.500 4.465 3.960 0.008 0.000 0.296 185 G HA3 0.500 4.465 3.960 0.008 0.000 0.296 185 G C -1.744 173.144 174.900 -0.021 0.000 1.287 185 G CA -0.780 44.336 45.100 0.026 0.000 0.846 185 G HN 0.092 nan 8.290 nan 0.000 0.508 186 I N 1.107 121.681 120.570 0.006 0.000 2.545 186 I HA 0.565 4.740 4.170 0.008 0.000 0.292 186 I C 0.190 176.272 176.117 -0.058 0.000 1.040 186 I CA -0.863 60.434 61.300 -0.006 0.000 1.068 186 I CB 2.418 40.449 38.000 0.051 0.000 1.251 186 I HN 0.699 nan 8.210 nan 0.000 0.424 187 S N 2.895 118.568 115.700 -0.045 0.000 2.607 187 S HA 0.885 5.360 4.470 0.008 0.000 0.303 187 S C -0.424 174.171 174.600 -0.008 0.000 1.086 187 S CA -0.523 57.615 58.200 -0.103 0.000 0.995 187 S CB 2.122 65.313 63.200 -0.014 0.000 1.084 187 S HN 0.712 nan 8.310 nan 0.000 0.507 188 T N -2.643 111.887 114.554 -0.040 0.000 2.901 188 T HA 0.816 5.171 4.350 0.008 0.000 0.293 188 T C -0.053 174.768 174.700 0.201 0.000 1.084 188 T CA -0.613 61.568 62.100 0.135 0.000 1.008 188 T CB 1.484 70.423 68.868 0.120 0.000 1.170 188 T HN 1.450 nan 8.240 nan 0.000 0.509 189 G N -0.313 108.648 108.800 0.268 0.000 4.079 189 G HA2 0.559 4.523 3.960 0.008 0.000 0.271 189 G HA3 0.559 4.523 3.960 0.008 0.000 0.271 189 G C 0.693 175.718 174.900 0.208 0.000 1.144 189 G CA -0.001 45.261 45.100 0.270 0.000 0.700 189 G HN 1.080 nan 8.290 nan 0.000 0.500 190 A N 0.469 123.397 122.820 0.179 0.000 2.225 190 A HA 0.063 4.387 4.320 0.008 0.000 0.215 190 A C 1.703 179.317 177.584 0.051 0.000 1.164 190 A CA 1.213 53.328 52.037 0.131 0.000 0.710 190 A CB -0.354 18.719 19.000 0.121 0.000 0.780 190 A HN 0.909 nan 8.150 nan 0.000 0.473 191 F N -0.445 119.397 119.950 -0.181 0.000 2.234 191 F HA 0.034 4.567 4.527 0.009 0.000 0.299 191 F C 0.408 175.999 175.800 -0.348 0.000 1.087 191 F CA 0.191 57.995 58.000 -0.327 0.000 1.340 191 F CB -0.235 38.414 39.000 -0.585 0.000 1.031 191 F HN 0.231 nan 8.300 nan 0.000 0.500 192 Y N 0.907 121.092 120.300 -0.192 0.000 2.301 192 Y HA 0.255 4.810 4.550 0.008 0.000 0.328 192 Y C -0.998 174.794 175.900 -0.181 0.000 1.242 192 Y CA -2.714 55.241 58.100 -0.243 0.000 1.323 192 Y CB -0.634 37.778 38.460 -0.080 0.000 1.266 192 Y HN -0.180 nan 8.280 nan 0.000 0.527 193 P HA -0.190 nan 4.420 nan 0.000 0.216 193 P C -1.283 176.036 177.300 0.033 0.000 1.157 193 P CA 2.268 65.365 63.100 -0.006 0.000 0.880 193 P CB -0.801 30.892 31.700 -0.011 0.000 0.791 194 P HA -0.111 nan 4.420 nan 0.000 0.219 194 P C 0.787 178.105 177.300 0.030 0.000 1.146 194 P CA 1.987 65.092 63.100 0.010 0.000 0.808 194 P CB -0.426 31.258 31.700 -0.028 0.000 0.779 195 A N -1.793 121.067 122.820 0.066 0.000 2.545 195 A HA 0.578 4.903 4.320 0.008 0.000 0.263 195 A C 1.824 179.464 177.584 0.093 0.000 1.202 195 A CA 0.458 52.560 52.037 0.108 0.000 0.959 195 A CB -0.500 18.609 19.000 0.181 0.000 1.124 195 A HN 0.077 nan 8.150 nan 0.000 0.543 196 A N -0.409 122.420 122.820 0.016 0.000 1.978 196 A HA -0.172 4.153 4.320 0.008 0.000 0.220 196 A C 1.684 179.157 177.584 -0.185 0.000 1.170 196 A CA 1.500 53.469 52.037 -0.114 0.000 0.636 196 A CB -0.745 18.123 19.000 -0.218 0.000 0.810 196 A HN 0.626 nan 8.150 nan 0.000 0.448 197 H N -0.797 118.288 119.070 0.023 0.000 2.539 197 H HA 0.386 4.947 4.556 0.008 0.000 0.269 197 H C 0.848 176.205 175.328 0.049 0.000 0.980 197 H CA 0.398 56.461 56.048 0.025 0.000 1.152 197 H CB -0.182 29.589 29.762 0.015 0.000 1.407 197 H HN 0.494 nan 8.280 nan 0.000 0.564 198 A N 2.022 124.937 122.820 0.159 0.000 2.454 198 A HA 0.277 4.602 4.320 0.008 0.000 0.260 198 A C 0.859 178.506 177.584 0.104 0.000 1.106 198 A CA -0.241 51.899 52.037 0.171 0.000 0.780 198 A CB 0.182 19.362 19.000 0.300 0.000 1.044 198 A HN 0.362 nan 8.150 nan 0.000 0.498 199 S N 2.070 117.819 115.700 0.082 0.000 2.645 199 S HA 0.288 4.763 4.470 0.008 0.000 0.266 199 S C 1.084 175.698 174.600 0.024 0.000 1.258 199 S CA 0.238 58.465 58.200 0.045 0.000 0.990 199 S CB 0.684 63.908 63.200 0.039 0.000 0.967 199 S HN 0.629 nan 8.310 nan 0.000 0.556 200 T N 1.197 115.755 114.554 0.006 0.000 2.788 200 T HA -0.059 4.296 4.350 0.008 0.000 0.268 200 T C 1.587 176.272 174.700 -0.026 0.000 1.044 200 T CA 1.325 63.416 62.100 -0.014 0.000 1.139 200 T CB -0.375 68.482 68.868 -0.019 0.000 0.867 200 T HN 0.604 nan 8.240 nan 0.000 0.454 201 E N 1.121 121.315 120.200 -0.011 0.000 2.110 201 E HA -0.121 4.234 4.350 0.008 0.000 0.193 201 E C 2.184 178.780 176.600 -0.006 0.000 0.988 201 E CA 0.810 57.203 56.400 -0.011 0.000 0.804 201 E CB -0.298 29.402 29.700 0.000 0.000 0.745 201 E HN 0.662 nan 8.360 nan 0.000 0.458 202 E N 0.677 120.883 120.200 0.010 0.000 2.058 202 E HA -0.181 4.174 4.350 0.008 0.000 0.194 202 E C 2.241 178.831 176.600 -0.016 0.000 0.997 202 E CA 0.961 57.379 56.400 0.029 0.000 0.801 202 E CB -0.137 29.611 29.700 0.079 0.000 0.746 202 E HN 0.199 nan 8.360 nan 0.000 0.450 203 I N 0.850 121.371 120.570 -0.082 0.000 2.208 203 I HA -0.299 3.875 4.170 0.008 0.000 0.245 203 I C 2.472 178.531 176.117 -0.097 0.000 1.097 203 I CA 1.007 62.200 61.300 -0.179 0.000 1.363 203 I CB -0.214 37.700 38.000 -0.143 0.000 1.051 203 I HN 0.229 nan 8.210 nan 0.000 0.413 204 I N 0.301 120.822 120.570 -0.081 0.000 2.179 204 I HA -0.264 3.910 4.170 0.008 0.000 0.242 204 I C 2.571 178.667 176.117 -0.036 0.000 1.088 204 I CA 1.258 62.511 61.300 -0.079 0.000 1.357 204 I CB -0.414 37.543 38.000 -0.072 0.000 1.051 204 I HN 0.219 nan 8.210 nan 0.000 0.409 205 E N 0.474 120.664 120.200 -0.015 0.000 2.077 205 E HA -0.151 4.204 4.350 0.008 0.000 0.193 205 E C 2.407 179.022 176.600 0.024 0.000 0.989 205 E CA 1.102 57.506 56.400 0.007 0.000 0.800 205 E CB -0.461 29.249 29.700 0.017 0.000 0.746 205 E HN 0.330 nan 8.360 nan 0.000 0.452 206 V N 0.531 120.463 119.914 0.030 0.000 2.515 206 V HA -0.217 3.907 4.120 0.008 0.000 0.250 206 V C 2.192 178.321 176.094 0.058 0.000 1.058 206 V CA 1.366 63.703 62.300 0.061 0.000 1.064 206 V CB -0.368 31.518 31.823 0.104 0.000 0.675 206 V HN 0.277 nan 8.190 nan 0.000 0.461 207 C N -0.235 119.091 119.300 0.043 0.000 2.626 207 C HA 0.125 4.590 4.460 0.008 0.000 0.266 207 C C 2.582 177.602 174.990 0.049 0.000 1.317 207 C CA -0.564 58.494 59.018 0.066 0.000 1.716 207 C CB -1.287 26.514 27.740 0.102 0.000 1.819 207 C HN 0.450 nan 8.230 nan 0.000 0.578 208 R N 2.150 122.670 120.500 0.032 0.000 2.119 208 R HA -0.154 4.190 4.340 0.008 0.000 0.246 208 R C -0.400 175.929 176.300 0.047 0.000 1.146 208 R CA 1.671 57.787 56.100 0.027 0.000 0.962 208 R CB -2.230 28.083 30.300 0.022 0.000 0.863 208 R HN 0.372 nan 8.270 nan 0.000 0.442 209 P HA -0.098 nan 4.420 nan 0.000 0.222 209 P C 1.306 178.706 177.300 0.168 0.000 1.142 209 P CA 0.893 64.076 63.100 0.138 0.000 0.788 209 P CB -0.162 31.648 31.700 0.183 0.000 0.767 210 L N -1.134 120.159 121.223 0.116 0.000 2.079 210 L HA -0.193 4.151 4.340 0.008 0.000 0.210 210 L C 2.350 179.270 176.870 0.085 0.000 1.081 210 L CA 1.373 56.281 54.840 0.112 0.000 0.752 210 L CB -0.696 41.423 42.059 0.099 0.000 0.896 210 L HN 0.019 nan 8.230 nan 0.000 0.433 211 I N -0.613 119.985 120.570 0.048 0.000 2.252 211 I HA -0.283 3.892 4.170 0.008 0.000 0.245 211 I C 2.345 178.458 176.117 -0.007 0.000 1.102 211 I CA 1.441 62.752 61.300 0.019 0.000 1.385 211 I CB 0.018 38.020 38.000 0.003 0.000 1.064 211 I HN 0.252 nan 8.210 nan 0.000 0.414 212 T N -0.101 114.429 114.554 -0.040 0.000 2.708 212 T HA -0.178 4.176 4.350 0.008 0.000 0.266 212 T C 1.662 176.227 174.700 -0.225 0.000 1.037 212 T CA 1.385 63.390 62.100 -0.158 0.000 1.146 212 T CB -0.390 68.322 68.868 -0.261 0.000 0.865 212 T HN 0.461 nan 8.240 nan 0.000 0.435 213 H N 0.086 119.164 119.070 0.013 0.000 2.553 213 H HA 0.305 4.866 4.556 0.008 0.000 0.265 213 H C 1.765 177.104 175.328 0.017 0.000 0.964 213 H CA 0.549 56.606 56.048 0.014 0.000 1.156 213 H CB 0.013 29.781 29.762 0.011 0.000 1.411 213 H HN 0.524 nan 8.280 nan 0.000 0.558 214 G N 1.234 110.096 108.800 0.103 0.000 2.256 214 G HA2 -0.206 3.758 3.960 0.008 0.000 0.272 214 G HA3 -0.206 3.758 3.960 0.008 0.000 0.272 214 G C 0.605 175.554 174.900 0.081 0.000 1.076 214 G CA 0.303 45.447 45.100 0.072 0.000 0.882 214 G HN 0.695 nan 8.290 nan 0.000 0.497 215 G N -1.718 107.138 108.800 0.093 0.000 2.552 215 G HA2 0.919 4.883 3.960 0.008 0.000 0.318 215 G HA3 0.919 4.883 3.960 0.008 0.000 0.318 215 G C 0.294 175.240 174.900 0.077 0.000 1.240 215 G CA 0.060 45.209 45.100 0.082 0.000 1.002 215 G HN 1.588 nan 8.290 nan 0.000 0.493 216 V N -2.349 117.612 119.914 0.080 0.000 2.850 216 V HA 0.707 4.832 4.120 0.008 0.000 0.315 216 V C -0.956 175.212 176.094 0.123 0.000 1.064 216 V CA -1.325 61.021 62.300 0.076 0.000 0.979 216 V CB 1.586 33.414 31.823 0.009 0.000 1.039 216 V HN 0.670 nan 8.190 nan 0.000 0.452 217 Y N 2.657 122.966 120.300 0.015 0.000 2.342 217 Y HA 0.787 5.341 4.550 0.007 0.000 0.338 217 Y C 0.088 176.011 175.900 0.039 0.000 0.965 217 Y CA -0.303 57.813 58.100 0.027 0.000 1.159 217 Y CB 0.683 39.153 38.460 0.017 0.000 1.157 217 Y HN 1.133 nan 8.280 nan 0.000 0.486 218 A N 4.367 126.929 122.820 -0.430 0.000 2.340 218 A HA 0.777 5.102 4.320 0.008 0.000 0.331 218 A C -0.677 176.634 177.584 -0.456 0.000 1.140 218 A CA -0.487 51.387 52.037 -0.271 0.000 0.801 218 A CB 1.473 20.454 19.000 -0.031 0.000 1.234 218 A HN 0.695 nan 8.150 nan 0.000 0.469 219 T N -0.171 114.257 114.554 -0.210 0.000 3.041 219 T HA 0.406 4.761 4.350 0.008 0.000 0.321 219 T C -1.385 173.334 174.700 0.031 0.000 1.184 219 T CA -0.395 61.641 62.100 -0.106 0.000 1.050 219 T CB 0.790 69.623 68.868 -0.058 0.000 1.159 219 T HN 0.821 nan 8.240 nan 0.000 0.469 220 H N 5.850 124.938 119.070 0.030 0.000 2.741 220 H HA 0.528 5.090 4.556 0.009 0.000 0.282 220 H C 0.806 176.180 175.328 0.078 0.000 1.122 220 H CA -0.928 55.163 56.048 0.072 0.000 1.293 220 H CB 0.297 30.221 29.762 0.269 0.000 1.415 220 H HN 0.557 nan 8.280 nan 0.000 0.472 221 M N 3.599 123.325 119.600 0.209 0.000 2.247 221 M HA -0.116 4.368 4.480 0.008 0.000 0.318 221 M C 1.978 178.412 176.300 0.223 0.000 1.054 221 M CA 0.619 56.016 55.300 0.161 0.000 1.117 221 M CB 0.631 33.264 32.600 0.056 0.000 1.515 221 M HN 0.736 nan 8.290 nan 0.000 0.442 222 R N 0.866 121.460 120.500 0.156 0.000 2.139 222 R HA -0.156 4.189 4.340 0.008 0.000 0.243 222 R C -0.185 176.249 176.300 0.223 0.000 1.145 222 R CA 1.807 58.005 56.100 0.164 0.000 0.976 222 R CB 0.182 30.536 30.300 0.089 0.000 0.866 222 R HN 0.781 nan 8.270 nan 0.000 0.449 223 D N -2.061 118.434 120.400 0.159 0.000 2.837 223 D HA 0.109 4.753 4.640 0.008 0.000 0.220 223 D C -1.112 175.217 176.300 0.047 0.000 1.236 223 D CA -0.493 53.597 54.000 0.150 0.000 0.838 223 D CB 1.583 42.492 40.800 0.182 0.000 1.647 223 D HN 0.010 nan 8.370 nan 0.000 0.486 224 E N 1.564 121.747 120.200 -0.029 0.000 2.734 224 E HA 0.311 4.665 4.350 0.008 0.000 0.211 224 E C 0.290 176.854 176.600 -0.060 0.000 0.991 224 E CA -0.415 55.945 56.400 -0.068 0.000 1.065 224 E CB 1.552 31.156 29.700 -0.161 0.000 1.047 224 E HN 0.450 nan 8.360 nan 0.000 0.470 225 G N 0.907 109.691 108.800 -0.026 0.000 3.244 225 G HA2 -0.026 3.939 3.960 0.008 0.000 0.197 225 G HA3 -0.026 3.939 3.960 0.008 0.000 0.197 225 G C 0.738 175.596 174.900 -0.071 0.000 1.531 225 G CA -0.173 44.901 45.100 -0.043 0.000 0.747 225 G HN 0.109 nan 8.290 nan 0.000 0.763 226 E N -0.098 120.020 120.200 -0.138 0.000 2.114 226 E HA -0.200 4.154 4.350 0.008 0.000 0.199 226 E C 0.843 177.228 176.600 -0.359 0.000 1.008 226 E CA 1.158 57.383 56.400 -0.293 0.000 0.810 226 E CB -0.095 29.330 29.700 -0.458 0.000 0.739 226 E HN 0.469 nan 8.360 nan 0.000 0.456 227 H N -0.316 118.756 119.070 0.003 0.000 2.503 227 H HA 0.124 4.685 4.556 0.008 0.000 0.296 227 H C 1.378 176.707 175.328 0.001 0.000 1.097 227 H CA -0.112 55.938 56.048 0.004 0.000 1.055 227 H CB 0.107 29.875 29.762 0.009 0.000 1.580 227 H HN 0.290 nan 8.280 nan 0.000 0.546 228 I N 0.189 120.795 120.570 0.060 0.000 2.493 228 I HA -0.218 3.956 4.170 0.008 0.000 0.254 228 I C 1.663 177.794 176.117 0.024 0.000 1.160 228 I CA 0.569 61.892 61.300 0.039 0.000 1.445 228 I CB 0.200 38.214 38.000 0.022 0.000 1.086 228 I HN 0.013 nan 8.210 nan 0.000 0.433 229 V N 0.820 120.753 119.914 0.033 0.000 2.295 229 V HA -0.301 3.824 4.120 0.008 0.000 0.246 229 V C 2.400 178.501 176.094 0.011 0.000 1.049 229 V CA 1.817 64.133 62.300 0.026 0.000 1.024 229 V CB -0.737 31.111 31.823 0.041 0.000 0.648 229 V HN 0.446 nan 8.190 nan 0.000 0.447 230 Q N 0.334 120.158 119.800 0.039 0.000 2.124 230 Q HA -0.060 4.285 4.340 0.008 0.000 0.202 230 Q C 2.292 178.281 176.000 -0.018 0.000 0.977 230 Q CA 1.870 57.686 55.803 0.022 0.000 0.850 230 Q CB -0.811 27.953 28.738 0.043 0.000 0.901 230 Q HN 0.645 nan 8.270 nan 0.000 0.429 231 A N 0.058 122.873 122.820 -0.010 0.000 1.930 231 A HA -0.109 4.216 4.320 0.008 0.000 0.217 231 A C 2.040 179.537 177.584 -0.145 0.000 1.175 231 A CA 1.008 53.025 52.037 -0.035 0.000 0.627 231 A CB -0.618 18.390 19.000 0.013 0.000 0.815 231 A HN 0.338 nan 8.150 nan 0.000 0.443 232 L N -0.649 120.444 121.223 -0.217 0.000 2.027 232 L HA -0.148 4.196 4.340 0.008 0.000 0.206 232 L C 2.630 179.037 176.870 -0.771 0.000 1.074 232 L CA 1.168 55.681 54.840 -0.546 0.000 0.745 232 L CB -0.443 41.368 42.059 -0.413 0.000 0.898 232 L HN 0.303 nan 8.230 nan 0.000 0.433 233 E N -0.050 119.969 120.200 -0.301 0.000 2.110 233 E HA -0.274 4.081 4.350 0.008 0.000 0.193 233 E C 1.927 178.475 176.600 -0.086 0.000 0.988 233 E CA 1.176 57.525 56.400 -0.085 0.000 0.804 233 E CB -0.114 29.603 29.700 0.029 0.000 0.745 233 E HN 0.527 nan 8.360 nan 0.000 0.458 234 E N 0.352 120.487 120.200 -0.107 0.000 2.051 234 E HA -0.150 4.205 4.350 0.008 0.000 0.192 234 E C 1.798 178.346 176.600 -0.086 0.000 0.991 234 E CA 1.677 58.038 56.400 -0.066 0.000 0.799 234 E CB 0.058 29.733 29.700 -0.042 0.000 0.748 234 E HN 0.082 nan 8.360 nan 0.000 0.449 235 T N 0.562 115.020 114.554 -0.160 0.000 2.720 235 T HA -0.150 4.205 4.350 0.008 0.000 0.268 235 T C 1.400 176.076 174.700 -0.041 0.000 1.037 235 T CA 1.509 63.540 62.100 -0.116 0.000 1.144 235 T CB -0.357 68.396 68.868 -0.191 0.000 0.864 235 T HN 0.173 nan 8.240 nan 0.000 0.444 236 F N 1.488 121.433 119.950 -0.007 0.000 2.186 236 F HA 0.086 4.617 4.527 0.007 0.000 0.299 236 F C 2.493 178.265 175.800 -0.046 0.000 1.090 236 F CA 0.422 58.409 58.000 -0.022 0.000 1.307 236 F CB -0.949 38.042 39.000 -0.014 0.000 1.019 236 F HN -0.008 nan 8.300 nan 0.000 0.489 237 R N 1.240 121.816 120.500 0.126 0.000 2.073 237 R HA -0.126 4.219 4.340 0.008 0.000 0.234 237 R C 2.071 178.353 176.300 -0.030 0.000 1.134 237 R CA 1.585 57.709 56.100 0.040 0.000 0.952 237 R CB -1.146 29.163 30.300 0.015 0.000 0.850 237 R HN 0.344 nan 8.270 nan 0.000 0.433 238 I N -0.007 120.506 120.570 -0.095 0.000 2.208 238 I HA -0.202 3.973 4.170 0.008 0.000 0.245 238 I C 2.279 178.258 176.117 -0.230 0.000 1.097 238 I CA 1.662 62.827 61.300 -0.226 0.000 1.363 238 I CB -0.748 36.995 38.000 -0.428 0.000 1.051 238 I HN 0.464 nan 8.210 nan 0.000 0.413 239 G N 0.581 109.294 108.800 -0.144 0.000 2.440 239 G HA2 -0.225 3.739 3.960 0.008 0.000 0.218 239 G HA3 -0.225 3.739 3.960 0.008 0.000 0.218 239 G C 1.823 176.698 174.900 -0.042 0.000 1.154 239 G CA 0.454 45.511 45.100 -0.072 0.000 0.767 239 G HN 0.303 nan 8.290 nan 0.000 0.552 240 R N 0.019 120.507 120.500 -0.019 0.000 2.075 240 R HA -0.014 4.330 4.340 0.008 0.000 0.232 240 R C 2.484 178.766 176.300 -0.031 0.000 1.126 240 R CA 1.128 57.218 56.100 -0.017 0.000 0.963 240 R CB -0.149 30.149 30.300 -0.002 0.000 0.858 240 R HN 0.256 nan 8.270 nan 0.000 0.435 241 E N 0.835 121.007 120.200 -0.047 0.000 2.106 241 E HA -0.125 4.230 4.350 0.008 0.000 0.192 241 E C 2.066 178.635 176.600 -0.052 0.000 0.984 241 E CA 1.013 57.383 56.400 -0.049 0.000 0.806 241 E CB -0.049 29.616 29.700 -0.060 0.000 0.750 241 E HN 0.356 nan 8.360 nan 0.000 0.458 242 L N 0.178 121.357 121.223 -0.073 0.000 2.270 242 L HA -0.011 4.333 4.340 0.008 0.000 0.210 242 L C 0.410 177.262 176.870 -0.030 0.000 1.104 242 L CA 0.244 55.049 54.840 -0.058 0.000 0.804 242 L CB -0.133 41.871 42.059 -0.090 0.000 0.937 242 L HN 0.066 nan 8.230 nan 0.000 0.450 243 D N 0.466 120.848 120.400 -0.030 0.000 2.716 243 D HA -0.140 4.505 4.640 0.008 0.000 0.239 243 D C -0.544 175.754 176.300 -0.004 0.000 1.125 243 D CA 0.811 54.803 54.000 -0.015 0.000 0.681 243 D CB -0.710 40.083 40.800 -0.012 0.000 1.070 243 D HN 0.168 nan 8.370 nan 0.000 0.432 244 V N -3.822 116.093 119.914 0.002 0.000 3.130 244 V HA 0.919 5.044 4.120 0.008 0.000 0.310 244 V C -2.551 173.562 176.094 0.032 0.000 1.158 244 V CA -2.072 60.241 62.300 0.022 0.000 1.029 244 V CB 2.025 33.876 31.823 0.046 0.000 1.057 244 V HN -0.081 nan 8.190 nan 0.000 0.436 245 P HA 0.393 nan 4.420 nan 0.000 0.271 245 P C -0.558 176.782 177.300 0.067 0.000 1.216 245 P CA -0.020 63.091 63.100 0.018 0.000 0.771 245 P CB 0.952 32.634 31.700 -0.031 0.000 0.864 246 V N 1.378 121.345 119.914 0.089 0.000 2.581 246 V HA 0.664 4.789 4.120 0.008 0.000 0.303 246 V C -0.563 175.578 176.094 0.079 0.000 1.041 246 V CA -0.824 61.585 62.300 0.182 0.000 0.907 246 V CB 2.112 34.087 31.823 0.254 0.000 0.994 246 V HN 0.165 nan 8.190 nan 0.000 0.442 247 V N 5.611 125.557 119.914 0.054 0.000 2.407 247 V HA 0.468 4.592 4.120 0.008 0.000 0.291 247 V C -0.064 176.037 176.094 0.012 0.000 1.018 247 V CA -0.356 61.938 62.300 -0.010 0.000 0.842 247 V CB 1.513 33.301 31.823 -0.059 0.000 0.996 247 V HN 0.842 nan 8.190 nan 0.000 0.426 248 I N 3.904 124.476 120.570 0.004 0.000 2.337 248 I HA 0.232 4.407 4.170 0.008 0.000 0.291 248 I C 0.728 176.797 176.117 -0.080 0.000 1.046 248 I CA 0.357 61.635 61.300 -0.038 0.000 1.324 248 I CB 1.125 39.083 38.000 -0.071 0.000 1.409 248 I HN 0.560 nan 8.210 nan 0.000 0.494 249 S N 4.499 120.091 115.700 -0.180 0.000 2.580 249 S HA 0.096 4.571 4.470 0.008 0.000 0.274 249 S C 0.102 174.304 174.600 -0.663 0.000 1.329 249 S CA -0.455 57.486 58.200 -0.432 0.000 1.036 249 S CB 0.266 63.135 63.200 -0.551 0.000 0.919 249 S HN 0.868 nan 8.310 nan 0.000 0.515 250 H N -0.475 118.409 119.070 -0.309 0.000 2.000 250 H HA -0.231 4.329 4.556 0.007 0.000 0.321 250 H C -0.253 174.911 175.328 -0.274 0.000 0.878 250 H CA 0.728 56.576 56.048 -0.332 0.000 1.061 250 H CB -2.376 27.199 29.762 -0.312 0.000 1.579 250 H HN 0.668 nan 8.280 nan 0.000 0.316 251 H N 2.160 121.140 119.070 -0.152 0.000 3.001 251 H HA 0.379 4.938 4.556 0.006 0.000 0.334 251 H C 0.754 175.975 175.328 -0.179 0.000 1.034 251 H CA 0.685 56.651 56.048 -0.136 0.000 1.420 251 H CB 0.525 30.221 29.762 -0.110 0.000 1.405 251 H HN 0.885 nan 8.280 nan 0.000 0.593 252 K N 1.555 121.566 120.400 -0.649 0.000 2.672 252 K HA 0.519 4.843 4.320 0.008 0.000 0.295 252 K C -1.919 174.409 176.600 -0.453 0.000 1.042 252 K CA -0.787 55.185 56.287 -0.525 0.000 0.869 252 K CB 0.925 33.228 32.500 -0.328 0.000 1.541 252 K HN 0.325 nan 8.250 nan 0.000 0.396 253 V N -1.215 118.540 119.914 -0.265 0.000 2.447 253 V HA 0.565 4.690 4.120 0.008 0.000 0.292 253 V C -0.343 175.746 176.094 -0.009 0.000 1.021 253 V CA -0.815 61.411 62.300 -0.124 0.000 0.850 253 V CB 0.790 32.568 31.823 -0.075 0.000 1.005 253 V HN 0.872 nan 8.190 nan 0.000 0.426 254 M N 2.944 122.539 119.600 -0.007 0.000 2.363 254 M HA 1.015 5.499 4.480 0.008 0.000 0.343 254 M C 0.268 176.602 176.300 0.055 0.000 1.165 254 M CA 0.124 55.459 55.300 0.058 0.000 1.046 254 M CB 1.700 34.288 32.600 -0.021 0.000 1.648 254 M HN 1.642 nan 8.290 nan 0.000 0.452 255 G N 1.990 110.844 108.800 0.091 0.000 2.907 255 G HA2 -0.139 3.825 3.960 0.008 0.000 0.686 255 G HA3 -0.139 3.825 3.960 0.008 0.000 0.686 255 G C -0.249 174.340 174.900 -0.519 0.000 1.115 255 G CA -0.397 44.630 45.100 -0.122 0.000 0.760 255 G HN 0.977 nan 8.290 nan 0.000 0.620 256 K N 0.689 120.588 120.400 -0.836 0.000 2.160 256 K HA -0.071 4.253 4.320 0.008 0.000 0.206 256 K C 2.456 178.636 176.600 -0.700 0.000 1.047 256 K CA 1.607 57.106 56.287 -1.313 0.000 0.930 256 K CB -0.108 31.977 32.500 -0.693 0.000 0.720 256 K HN 0.511 nan 8.250 nan 0.000 0.450 257 L N 1.039 122.038 121.223 -0.374 0.000 2.551 257 L HA -0.095 4.250 4.340 0.008 0.000 0.228 257 L C 1.045 177.833 176.870 -0.137 0.000 1.153 257 L CA 0.542 55.258 54.840 -0.206 0.000 0.851 257 L CB -0.132 41.836 42.059 -0.152 0.000 0.959 257 L HN 0.242 nan 8.230 nan 0.000 0.451 258 N N -1.204 117.421 118.700 -0.126 0.000 2.171 258 N HA 0.089 4.834 4.740 0.008 0.000 0.212 258 N C -0.017 175.590 175.510 0.162 0.000 1.184 258 N CA -0.123 52.928 53.050 0.002 0.000 0.888 258 N CB 0.660 39.144 38.487 -0.005 0.000 1.038 258 N HN 0.013 nan 8.380 nan 0.000 0.517 259 F N 1.521 121.448 119.950 -0.039 0.000 2.572 259 F HA 0.211 4.743 4.527 0.009 0.000 0.370 259 F C 1.906 177.686 175.800 -0.033 0.000 1.103 259 F CA 0.644 58.624 58.000 -0.034 0.000 1.286 259 F CB -0.055 38.934 39.000 -0.019 0.000 1.105 259 F HN 0.299 nan 8.300 nan 0.000 0.583 260 G N 3.405 112.277 108.800 0.120 0.000 2.225 260 G HA2 -0.346 3.618 3.960 0.008 0.000 0.254 260 G HA3 -0.346 3.618 3.960 0.008 0.000 0.254 260 G C 1.381 176.295 174.900 0.024 0.000 0.988 260 G CA 0.142 45.272 45.100 0.049 0.000 0.625 260 G HN 0.604 nan 8.290 nan 0.000 0.527 261 R N 1.061 121.579 120.500 0.029 0.000 2.323 261 R HA 0.118 4.463 4.340 0.008 0.000 0.198 261 R C 2.692 178.984 176.300 -0.014 0.000 0.988 261 R CA 1.108 57.212 56.100 0.007 0.000 1.041 261 R CB -0.130 30.174 30.300 0.007 0.000 0.926 261 R HN 0.639 nan 8.270 nan 0.000 0.476 262 S N 0.771 116.449 115.700 -0.038 0.000 2.419 262 S HA -0.136 4.339 4.470 0.008 0.000 0.233 262 S C 1.650 176.225 174.600 -0.042 0.000 1.016 262 S CA 0.752 58.915 58.200 -0.061 0.000 0.974 262 S CB 0.030 63.170 63.200 -0.100 0.000 0.786 262 S HN 0.265 nan 8.310 nan 0.000 0.492 263 K N 1.275 121.658 120.400 -0.028 0.000 2.026 263 K HA -0.133 4.191 4.320 0.008 0.000 0.208 263 K C 2.432 179.020 176.600 -0.020 0.000 1.048 263 K CA 1.637 57.911 56.287 -0.022 0.000 0.929 263 K CB -0.239 32.258 32.500 -0.005 0.000 0.713 263 K HN 0.645 nan 8.250 nan 0.000 0.439 264 E N 0.547 120.744 120.200 -0.006 0.000 2.031 264 E HA -0.200 4.155 4.350 0.008 0.000 0.193 264 E C 1.960 178.565 176.600 0.010 0.000 0.994 264 E CA 2.041 58.444 56.400 0.005 0.000 0.800 264 E CB -0.035 29.672 29.700 0.012 0.000 0.752 264 E HN 0.396 nan 8.360 nan 0.000 0.447 265 T N -0.397 114.171 114.554 0.024 0.000 2.746 265 T HA -0.125 4.229 4.350 0.008 0.000 0.267 265 T C 2.108 176.792 174.700 -0.027 0.000 1.039 265 T CA 1.235 63.371 62.100 0.059 0.000 1.142 265 T CB -0.499 68.489 68.868 0.200 0.000 0.866 265 T HN 0.171 nan 8.240 nan 0.000 0.444 266 L N 0.876 122.028 121.223 -0.119 0.000 2.141 266 L HA 0.077 4.421 4.340 0.008 0.000 0.209 266 L C 3.312 180.025 176.870 -0.261 0.000 1.094 266 L CA 1.012 55.603 54.840 -0.414 0.000 0.763 266 L CB -0.737 40.974 42.059 -0.580 0.000 0.908 266 L HN 0.407 nan 8.230 nan 0.000 0.437 267 A N 0.212 122.975 122.820 -0.096 0.000 1.898 267 A HA -0.133 4.191 4.320 0.008 0.000 0.216 267 A C 2.241 179.826 177.584 0.001 0.000 1.181 267 A CA 1.207 53.233 52.037 -0.018 0.000 0.620 267 A CB -0.577 18.424 19.000 0.002 0.000 0.819 267 A HN 0.331 nan 8.150 nan 0.000 0.442 268 L N -0.624 120.611 121.223 0.020 0.000 2.046 268 L HA -0.171 4.174 4.340 0.008 0.000 0.208 268 L C 2.473 179.378 176.870 0.058 0.000 1.077 268 L CA 1.213 56.098 54.840 0.075 0.000 0.747 268 L CB -0.482 41.677 42.059 0.168 0.000 0.896 268 L HN 0.381 nan 8.230 nan 0.000 0.432 269 I N -0.436 120.174 120.570 0.067 0.000 2.252 269 I HA -0.278 3.897 4.170 0.008 0.000 0.245 269 I C 2.595 178.733 176.117 0.035 0.000 1.102 269 I CA 1.230 62.575 61.300 0.075 0.000 1.385 269 I CB -0.212 37.778 38.000 -0.017 0.000 1.064 269 I HN 0.309 nan 8.210 nan 0.000 0.414 270 E N 1.093 121.352 120.200 0.099 0.000 2.077 270 E HA -0.240 4.115 4.350 0.008 0.000 0.193 270 E C 2.284 178.905 176.600 0.034 0.000 0.989 270 E CA 1.273 57.783 56.400 0.184 0.000 0.800 270 E CB -0.003 29.851 29.700 0.257 0.000 0.746 270 E HN 0.488 nan 8.360 nan 0.000 0.452 271 A N 1.117 123.925 122.820 -0.021 0.000 1.902 271 A HA -0.112 4.213 4.320 0.008 0.000 0.217 271 A C 2.366 179.856 177.584 -0.157 0.000 1.181 271 A CA 1.755 53.752 52.037 -0.067 0.000 0.623 271 A CB -0.702 18.263 19.000 -0.058 0.000 0.818 271 A HN 0.392 nan 8.150 nan 0.000 0.443 272 A N -0.424 122.211 122.820 -0.308 0.000 1.933 272 A HA -0.118 4.206 4.320 0.008 0.000 0.218 272 A C 2.197 179.606 177.584 -0.292 0.000 1.175 272 A CA 1.743 53.468 52.037 -0.520 0.000 0.628 272 A CB -0.585 17.624 19.000 -1.318 0.000 0.814 272 A HN 0.536 nan 8.150 nan 0.000 0.444 273 M N -0.428 119.070 119.600 -0.169 0.000 2.358 273 M HA -0.137 4.348 4.480 0.008 0.000 0.264 273 M C 2.251 178.514 176.300 -0.061 0.000 1.064 273 M CA 1.147 56.402 55.300 -0.075 0.000 1.093 273 M CB -0.336 32.263 32.600 -0.001 0.000 1.401 273 M HN 0.487 nan 8.290 nan 0.000 0.440 274 A N -0.151 122.628 122.820 -0.068 0.000 2.067 274 A HA -0.063 4.262 4.320 0.008 0.000 0.217 274 A C 2.189 179.741 177.584 -0.054 0.000 1.156 274 A CA 1.665 53.673 52.037 -0.049 0.000 0.683 274 A CB -0.333 18.643 19.000 -0.040 0.000 0.808 274 A HN 0.549 nan 8.150 nan 0.000 0.455 275 S N -1.767 113.885 115.700 -0.079 0.000 2.559 275 S HA 0.255 4.729 4.470 0.008 0.000 0.226 275 S C 0.425 174.985 174.600 -0.067 0.000 1.030 275 S CA 0.060 58.219 58.200 -0.069 0.000 0.956 275 S CB -0.094 63.062 63.200 -0.075 0.000 0.900 275 S HN 0.770 nan 8.310 nan 0.000 0.510 276 Q N -0.036 119.715 119.800 -0.083 0.000 2.565 276 Q HA 0.459 4.803 4.340 0.008 0.000 0.294 276 Q C -2.118 173.853 176.000 -0.047 0.000 1.005 276 Q CA -0.910 54.857 55.803 -0.060 0.000 0.771 276 Q CB 0.656 29.356 28.738 -0.063 0.000 1.486 276 Q HN -0.047 nan 8.270 nan 0.000 0.422 277 D N 1.355 121.742 120.400 -0.022 0.000 2.359 277 D HA 0.329 4.973 4.640 0.008 0.000 0.250 277 D C -1.220 175.085 176.300 0.008 0.000 1.264 277 D CA 0.130 54.124 54.000 -0.011 0.000 0.911 277 D CB 0.795 41.591 40.800 -0.007 0.000 1.056 277 D HN 0.371 nan 8.370 nan 0.000 0.499 278 V N 2.564 122.483 119.914 0.008 0.000 2.709 278 V HA 0.507 4.631 4.120 0.008 0.000 0.308 278 V C 0.046 176.159 176.094 0.032 0.000 1.062 278 V CA -0.692 61.637 62.300 0.049 0.000 0.901 278 V CB 2.223 34.091 31.823 0.074 0.000 1.003 278 V HN 0.477 nan 8.190 nan 0.000 0.425 279 S N 3.888 119.602 115.700 0.022 0.000 2.661 279 S HA 0.935 5.410 4.470 0.008 0.000 0.285 279 S C -0.999 173.611 174.600 0.016 0.000 1.138 279 S CA -0.728 57.467 58.200 -0.008 0.000 0.855 279 S CB 2.264 65.399 63.200 -0.108 0.000 1.136 279 S HN 0.901 nan 8.310 nan 0.000 0.484 280 L N -0.154 121.083 121.223 0.024 0.000 2.710 280 L HA 0.925 5.270 4.340 0.008 0.000 0.260 280 L C -2.281 174.619 176.870 0.049 0.000 0.993 280 L CA -1.010 53.849 54.840 0.031 0.000 0.877 280 L CB 2.100 44.175 42.059 0.027 0.000 1.461 280 L HN 0.735 nan 8.230 nan 0.000 0.413 281 D N 0.912 121.337 120.400 0.042 0.000 2.559 281 D HA 0.928 5.572 4.640 0.008 0.000 0.250 281 D C -0.920 175.377 176.300 -0.005 0.000 1.135 281 D CA -0.296 53.730 54.000 0.044 0.000 0.955 281 D CB 2.263 43.123 40.800 0.101 0.000 1.442 281 D HN 1.082 nan 8.370 nan 0.000 0.471 282 A N -0.536 122.268 122.820 -0.028 0.000 2.601 282 A HA 0.626 4.951 4.320 0.008 0.000 0.291 282 A C -1.885 175.644 177.584 -0.092 0.000 1.075 282 A CA -1.192 50.764 52.037 -0.135 0.000 0.671 282 A CB 0.790 19.696 19.000 -0.158 0.000 1.277 282 A HN 0.772 nan 8.150 nan 0.000 0.417 283 Y N -0.641 119.643 120.300 -0.028 0.000 2.457 283 Y HA 0.771 5.327 4.550 0.010 0.000 0.333 283 Y C -2.268 173.647 175.900 0.026 0.000 1.119 283 Y CA -3.271 54.824 58.100 -0.008 0.000 1.143 283 Y CB 0.817 39.289 38.460 0.021 0.000 1.230 283 Y HN 0.358 nan 8.280 nan 0.000 0.469 284 P HA 0.146 nan 4.420 nan 0.000 0.226 284 P C -1.617 175.599 177.300 -0.141 0.000 1.758 284 P CA 0.505 63.567 63.100 -0.063 0.000 0.896 284 P CB -0.709 30.922 31.700 -0.114 0.000 1.784 285 Y N -1.555 118.941 120.300 0.328 0.000 2.615 285 Y HA 0.217 4.773 4.550 0.010 0.000 0.341 285 Y C 1.359 177.443 175.900 0.305 0.000 1.089 285 Y CA -1.115 57.208 58.100 0.372 0.000 1.049 285 Y CB 1.602 40.348 38.460 0.477 0.000 1.296 285 Y HN -0.256 nan 8.280 nan 0.000 0.470 286 V N -1.572 118.599 119.914 0.429 0.000 3.596 286 V HA 0.701 4.825 4.120 0.008 0.000 0.289 286 V C 0.299 176.503 176.094 0.183 0.000 1.336 286 V CA 0.372 62.816 62.300 0.241 0.000 1.137 286 V CB -0.691 31.244 31.823 0.186 0.000 0.966 286 V HN 0.641 nan 8.190 nan 0.000 0.428 287 A N -0.187 122.765 122.820 0.221 0.000 2.386 287 A HA 0.919 5.244 4.320 0.008 0.000 0.311 287 A C 0.187 177.908 177.584 0.228 0.000 1.068 287 A CA 0.008 52.000 52.037 -0.075 0.000 0.743 287 A CB 1.420 19.816 19.000 -1.006 0.000 1.258 287 A HN 0.642 nan 8.150 nan 0.000 0.429 288 G N -0.451 108.445 108.800 0.161 0.000 2.613 288 G HA2 0.633 4.598 3.960 0.008 0.000 0.303 288 G HA3 0.633 4.598 3.960 0.008 0.000 0.303 288 G C -0.403 174.596 174.900 0.166 0.000 1.312 288 G CA -0.082 45.112 45.100 0.158 0.000 1.036 288 G HN 1.483 nan 8.290 nan 0.000 0.513 289 S N -1.959 113.815 115.700 0.123 0.000 2.560 289 S HA 0.656 5.131 4.470 0.008 0.000 0.283 289 S C -0.658 174.055 174.600 0.187 0.000 1.141 289 S CA 0.252 58.528 58.200 0.126 0.000 0.902 289 S CB 1.586 64.823 63.200 0.061 0.000 1.104 289 S HN 1.279 nan 8.310 nan 0.000 0.454 290 T N 2.820 117.525 114.554 0.252 0.000 2.676 290 T HA 0.399 4.754 4.350 0.008 0.000 0.294 290 T C -0.957 173.890 174.700 0.244 0.000 1.647 290 T CA -0.146 62.121 62.100 0.278 0.000 0.992 290 T CB 0.057 69.198 68.868 0.455 0.000 1.951 290 T HN 1.033 nan 8.240 nan 0.000 0.446 291 M N 1.863 121.597 119.600 0.224 0.000 2.250 291 M HA 0.504 4.989 4.480 0.008 0.000 0.325 291 M C -0.115 176.281 176.300 0.161 0.000 1.084 291 M CA -0.360 55.018 55.300 0.130 0.000 1.161 291 M CB -0.052 32.602 32.600 0.091 0.000 1.481 291 M HN 0.479 nan 8.290 nan 0.000 0.449 292 L N 2.956 124.171 121.223 -0.014 0.000 2.360 292 L HA 0.365 4.710 4.340 0.008 0.000 0.276 292 L C -0.423 176.499 176.870 0.086 0.000 1.121 292 L CA 0.889 55.759 54.840 0.049 0.000 0.845 292 L CB 0.167 42.153 42.059 -0.121 0.000 1.143 292 L HN 0.856 nan 8.230 nan 0.000 0.452 293 K N 3.793 124.290 120.400 0.161 0.000 2.469 293 K HA 0.335 4.659 4.320 0.008 0.000 0.254 293 K C -0.922 175.654 176.600 -0.039 0.000 0.939 293 K CA -0.665 55.647 56.287 0.041 0.000 0.812 293 K CB 1.510 34.048 32.500 0.064 0.000 1.301 293 K HN 0.627 nan 8.250 nan 0.000 0.433 294 Q N 2.708 122.414 119.800 -0.157 0.000 2.513 294 Q HA 0.027 4.372 4.340 0.008 0.000 0.227 294 Q C -1.198 174.716 176.000 -0.144 0.000 1.257 294 Q CA 0.367 55.946 55.803 -0.372 0.000 0.915 294 Q CB 0.317 28.691 28.738 -0.607 0.000 1.507 294 Q HN 0.333 nan 8.270 nan 0.000 0.543 295 D N 1.528 121.951 120.400 0.039 0.000 2.620 295 D HA 0.137 4.781 4.640 0.008 0.000 0.252 295 D C 0.475 176.913 176.300 0.231 0.000 1.207 295 D CA -0.414 53.673 54.000 0.146 0.000 0.884 295 D CB 0.992 41.820 40.800 0.045 0.000 1.262 295 D HN 0.317 nan 8.370 nan 0.000 0.552 296 R N 1.831 122.481 120.500 0.251 0.000 2.152 296 R HA -0.046 4.298 4.340 0.008 0.000 0.232 296 R C 1.699 178.029 176.300 0.050 0.000 1.117 296 R CA 0.928 57.096 56.100 0.112 0.000 0.981 296 R CB 0.264 30.525 30.300 -0.066 0.000 0.870 296 R HN 0.297 nan 8.270 nan 0.000 0.451 297 V N 1.012 120.949 119.914 0.037 0.000 2.379 297 V HA -0.132 3.993 4.120 0.008 0.000 0.243 297 V C 2.285 178.372 176.094 -0.011 0.000 1.035 297 V CA 1.167 63.469 62.300 0.003 0.000 1.035 297 V CB -0.349 31.472 31.823 -0.002 0.000 0.673 297 V HN 0.231 nan 8.190 nan 0.000 0.457 298 L N -0.303 120.879 121.223 -0.069 0.000 2.079 298 L HA -0.164 4.181 4.340 0.008 0.000 0.210 298 L C 2.107 178.939 176.870 -0.063 0.000 1.081 298 L CA 1.587 56.269 54.840 -0.264 0.000 0.752 298 L CB -0.366 41.271 42.059 -0.703 0.000 0.896 298 L HN 0.323 nan 8.230 nan 0.000 0.433 299 L N -1.028 120.225 121.223 0.051 0.000 2.591 299 L HA 0.086 4.430 4.340 0.008 0.000 0.228 299 L C 2.494 179.442 176.870 0.131 0.000 1.133 299 L CA -0.004 54.937 54.840 0.169 0.000 0.880 299 L CB -0.428 41.744 42.059 0.188 0.000 1.033 299 L HN 0.132 nan 8.230 nan 0.000 0.450 300 A N 0.460 123.332 122.820 0.087 0.000 1.933 300 A HA 0.091 4.415 4.320 0.008 0.000 0.218 300 A C 1.517 179.140 177.584 0.065 0.000 1.175 300 A CA 1.495 53.563 52.037 0.052 0.000 0.628 300 A CB -0.528 18.478 19.000 0.010 0.000 0.814 300 A HN 0.396 nan 8.150 nan 0.000 0.444 301 G N -1.554 107.312 108.800 0.110 0.000 2.828 301 G HA2 0.461 4.426 3.960 0.008 0.000 0.244 301 G HA3 0.461 4.426 3.960 0.008 0.000 0.244 301 G C -0.207 174.769 174.900 0.127 0.000 1.365 301 G CA -0.831 44.338 45.100 0.114 0.000 1.041 301 G HN 0.425 nan 8.290 nan 0.000 0.560 302 R N -0.292 120.263 120.500 0.091 0.000 2.504 302 R HA 0.219 4.564 4.340 0.008 0.000 0.291 302 R C -0.896 175.517 176.300 0.188 0.000 0.974 302 R CA 0.697 56.814 56.100 0.027 0.000 1.077 302 R CB -0.239 29.910 30.300 -0.251 0.000 0.926 302 R HN 0.333 nan 8.270 nan 0.000 0.407 303 T N 6.134 120.753 114.554 0.108 0.000 2.879 303 T HA 0.393 4.748 4.350 0.008 0.000 0.290 303 T C -0.606 174.092 174.700 -0.003 0.000 0.993 303 T CA -0.641 61.511 62.100 0.087 0.000 0.975 303 T CB 1.072 70.011 68.868 0.118 0.000 0.981 303 T HN 0.411 nan 8.240 nan 0.000 0.439 304 L N 3.315 124.511 121.223 -0.044 0.000 2.346 304 L HA 0.610 4.955 4.340 0.008 0.000 0.274 304 L C -0.338 176.463 176.870 -0.115 0.000 1.007 304 L CA -1.390 53.420 54.840 -0.050 0.000 0.818 304 L CB 1.523 43.588 42.059 0.011 0.000 1.284 304 L HN 0.392 nan 8.230 nan 0.000 0.424 305 I N 1.538 122.055 120.570 -0.089 0.000 2.441 305 I HA 0.074 4.249 4.170 0.008 0.000 0.287 305 I C 1.400 177.478 176.117 -0.065 0.000 1.049 305 I CA 0.166 61.394 61.300 -0.120 0.000 1.381 305 I CB 1.444 39.390 38.000 -0.090 0.000 1.409 305 I HN 0.770 nan 8.210 nan 0.000 0.523 306 T N 2.981 117.481 114.554 -0.089 0.000 3.044 306 T HA 0.091 4.446 4.350 0.008 0.000 0.255 306 T C 0.133 174.978 174.700 0.242 0.000 1.073 306 T CA 0.006 62.154 62.100 0.079 0.000 1.125 306 T CB 0.381 69.342 68.868 0.155 0.000 0.908 306 T HN 0.676 nan 8.240 nan 0.000 0.480 307 W N -0.991 120.323 121.300 0.023 0.000 3.173 307 W HA 0.602 5.266 4.660 0.007 0.000 0.313 307 W C -2.296 174.244 176.519 0.036 0.000 1.228 307 W CA -1.983 55.383 57.345 0.035 0.000 1.185 307 W CB 0.730 30.215 29.460 0.041 0.000 1.390 307 W HN 0.007 nan 8.180 nan 0.000 0.568 308 C N 3.714 123.165 119.300 0.251 0.000 2.705 308 C HA 0.316 4.781 4.460 0.008 0.000 0.369 308 C C 1.333 176.459 174.990 0.226 0.000 1.069 308 C CA -0.349 58.721 59.018 0.086 0.000 1.260 308 C CB 1.177 28.948 27.740 0.052 0.000 1.764 308 C HN 0.918 nan 8.230 nan 0.000 0.469 309 K N 4.785 125.336 120.400 0.252 0.000 1.985 309 K HA -0.012 4.312 4.320 0.008 0.000 0.210 309 K C -0.587 176.017 176.600 0.007 0.000 1.047 309 K CA 2.034 58.432 56.287 0.185 0.000 0.932 309 K CB -0.347 32.278 32.500 0.208 0.000 0.716 309 K HN 0.712 nan 8.250 nan 0.000 0.439 310 P HA -0.139 nan 4.420 nan 0.000 0.218 310 P C -0.410 176.489 177.300 -0.669 0.000 1.149 310 P CA 1.337 64.178 63.100 -0.432 0.000 0.817 310 P CB 0.134 31.509 31.700 -0.541 0.000 0.785 311 Y N -1.557 118.763 120.300 0.034 0.000 2.592 311 Y HA 0.365 4.920 4.550 0.008 0.000 0.354 311 Y C -1.824 174.101 175.900 0.042 0.000 1.063 311 Y CA -2.440 55.677 58.100 0.028 0.000 1.205 311 Y CB 0.872 39.337 38.460 0.010 0.000 1.106 311 Y HN -0.078 nan 8.280 nan 0.000 0.649 312 P HA -0.234 nan 4.420 nan 0.000 0.217 312 P C 1.460 178.835 177.300 0.125 0.000 1.148 312 P CA 1.680 64.862 63.100 0.136 0.000 0.828 312 P CB 0.390 32.153 31.700 0.104 0.000 0.783 313 E N 0.181 120.453 120.200 0.121 0.000 2.515 313 E HA -0.123 4.232 4.350 0.008 0.000 0.201 313 E C 1.439 178.083 176.600 0.073 0.000 1.071 313 E CA 0.799 57.252 56.400 0.089 0.000 0.880 313 E CB -1.084 28.663 29.700 0.078 0.000 0.828 313 E HN 0.336 nan 8.360 nan 0.000 0.540 314 L N 0.860 122.135 121.223 0.087 0.000 2.509 314 L HA 0.088 4.432 4.340 0.008 0.000 0.222 314 L C 0.815 177.709 176.870 0.039 0.000 1.123 314 L CA -0.145 54.724 54.840 0.048 0.000 0.856 314 L CB -0.091 41.996 42.059 0.046 0.000 0.985 314 L HN -0.119 nan 8.230 nan 0.000 0.456 315 S N 0.603 116.344 115.700 0.068 0.000 2.544 315 S HA 0.247 4.721 4.470 0.008 0.000 0.290 315 S C 1.226 175.857 174.600 0.052 0.000 1.276 315 S CA 0.789 59.034 58.200 0.075 0.000 1.075 315 S CB 0.655 63.928 63.200 0.121 0.000 0.849 315 S HN 0.623 nan 8.310 nan 0.000 0.494 316 G N 3.447 112.270 108.800 0.038 0.000 2.241 316 G HA2 -0.226 3.739 3.960 0.008 0.000 0.244 316 G HA3 -0.226 3.739 3.960 0.008 0.000 0.244 316 G C 0.165 175.070 174.900 0.007 0.000 0.998 316 G CA -0.275 44.843 45.100 0.029 0.000 0.621 316 G HN 0.630 nan 8.290 nan 0.000 0.519 317 R N 0.937 121.437 120.500 -0.001 0.000 2.615 317 R HA 0.369 4.714 4.340 0.008 0.000 0.270 317 R C -0.398 175.885 176.300 -0.027 0.000 1.081 317 R CA -0.276 55.815 56.100 -0.015 0.000 1.154 317 R CB 0.511 30.801 30.300 -0.016 0.000 1.063 317 R HN 0.296 nan 8.270 nan 0.000 0.519 318 D N 1.935 122.315 120.400 -0.033 0.000 2.277 318 D HA -0.024 4.621 4.640 0.008 0.000 0.249 318 D C 0.878 177.158 176.300 -0.033 0.000 1.134 318 D CA -0.262 53.714 54.000 -0.039 0.000 0.863 318 D CB 1.316 42.086 40.800 -0.049 0.000 1.143 318 D HN 0.224 nan 8.370 nan 0.000 0.458 319 L N 4.873 126.079 121.223 -0.028 0.000 2.131 319 L HA -0.145 4.199 4.340 0.008 0.000 0.210 319 L C 2.055 178.919 176.870 -0.011 0.000 1.092 319 L CA 1.810 56.639 54.840 -0.019 0.000 0.759 319 L CB -0.569 41.488 42.059 -0.003 0.000 0.903 319 L HN 0.514 nan 8.230 nan 0.000 0.435 320 E N -0.044 120.151 120.200 -0.007 0.000 2.077 320 E HA -0.264 4.091 4.350 0.008 0.000 0.193 320 E C 2.121 178.711 176.600 -0.017 0.000 0.989 320 E CA 1.762 58.158 56.400 -0.006 0.000 0.800 320 E CB -0.186 29.507 29.700 -0.010 0.000 0.746 320 E HN 0.619 nan 8.360 nan 0.000 0.452 321 E N -0.349 119.836 120.200 -0.026 0.000 2.051 321 E HA -0.155 4.200 4.350 0.008 0.000 0.192 321 E C 2.163 178.743 176.600 -0.034 0.000 0.991 321 E CA 1.382 57.764 56.400 -0.029 0.000 0.799 321 E CB -0.157 29.524 29.700 -0.033 0.000 0.748 321 E HN 0.356 nan 8.360 nan 0.000 0.449 322 I N 0.783 121.330 120.570 -0.038 0.000 2.163 322 I HA -0.299 3.876 4.170 0.008 0.000 0.243 322 I C 2.543 178.630 176.117 -0.049 0.000 1.085 322 I CA 1.095 62.364 61.300 -0.052 0.000 1.347 322 I CB -0.357 37.609 38.000 -0.058 0.000 1.044 322 I HN 0.138 nan 8.210 nan 0.000 0.408 323 A N 0.806 123.608 122.820 -0.030 0.000 1.858 323 A HA -0.171 4.153 4.320 0.008 0.000 0.216 323 A C 2.574 180.147 177.584 -0.018 0.000 1.190 323 A CA 1.953 53.979 52.037 -0.019 0.000 0.617 323 A CB -1.034 17.968 19.000 0.003 0.000 0.827 323 A HN 0.424 nan 8.150 nan 0.000 0.443 324 A N -0.241 122.569 122.820 -0.016 0.000 1.908 324 A HA -0.224 4.100 4.320 0.008 0.000 0.218 324 A C 1.881 179.452 177.584 -0.022 0.000 1.181 324 A CA 1.870 53.898 52.037 -0.016 0.000 0.627 324 A CB -0.611 18.379 19.000 -0.016 0.000 0.818 324 A HN 0.651 nan 8.150 nan 0.000 0.445 325 E N -0.944 119.238 120.200 -0.030 0.000 2.347 325 E HA -0.062 4.293 4.350 0.008 0.000 0.196 325 E C 1.720 178.295 176.600 -0.041 0.000 1.008 325 E CA 0.428 56.807 56.400 -0.035 0.000 0.852 325 E CB -0.012 29.663 29.700 -0.041 0.000 0.783 325 E HN 0.503 nan 8.360 nan 0.000 0.505 326 R N -0.530 119.944 120.500 -0.044 0.000 2.334 326 R HA 0.116 4.460 4.340 0.008 0.000 0.216 326 R C 0.740 177.024 176.300 -0.027 0.000 0.905 326 R CA 0.472 56.545 56.100 -0.046 0.000 1.064 326 R CB 0.812 31.074 30.300 -0.062 0.000 1.046 326 R HN 0.155 nan 8.270 nan 0.000 0.508 327 G N 2.139 110.927 108.800 -0.020 0.000 2.176 327 G HA2 -0.314 3.650 3.960 0.008 0.000 0.252 327 G HA3 -0.314 3.650 3.960 0.008 0.000 0.252 327 G C -0.209 174.689 174.900 -0.003 0.000 1.024 327 G CA 0.580 45.673 45.100 -0.011 0.000 0.755 327 G HN 0.293 nan 8.290 nan 0.000 0.507 328 K N -0.579 119.821 120.400 -0.000 0.000 2.466 328 K HA 0.692 5.017 4.320 0.008 0.000 0.260 328 K C 0.476 177.090 176.600 0.023 0.000 1.011 328 K CA -0.291 56.005 56.287 0.014 0.000 0.871 328 K CB 1.545 34.055 32.500 0.017 0.000 1.404 328 K HN 0.385 nan 8.250 nan 0.000 0.450 329 S N -0.041 115.685 115.700 0.044 0.000 2.624 329 S HA 0.177 4.652 4.470 0.008 0.000 0.263 329 S C 0.843 175.488 174.600 0.075 0.000 1.287 329 S CA -0.460 57.775 58.200 0.058 0.000 0.990 329 S CB 1.113 64.358 63.200 0.076 0.000 0.950 329 S HN 0.589 nan 8.310 nan 0.000 0.561 330 K N -0.288 120.162 120.400 0.084 0.000 2.063 330 K HA -0.141 4.184 4.320 0.008 0.000 0.208 330 K C 1.875 178.543 176.600 0.113 0.000 1.048 330 K CA 1.718 58.057 56.287 0.085 0.000 0.928 330 K CB -0.489 32.069 32.500 0.097 0.000 0.713 330 K HN 0.712 nan 8.250 nan 0.000 0.442 331 Y N 2.305 122.618 120.300 0.022 0.000 2.128 331 Y HA -0.263 4.291 4.550 0.007 0.000 0.284 331 Y C 1.654 177.562 175.900 0.013 0.000 1.154 331 Y CA 1.729 59.841 58.100 0.019 0.000 1.149 331 Y CB -0.016 38.451 38.460 0.011 0.000 0.976 331 Y HN 0.087 nan 8.280 nan 0.000 0.505 332 D N -0.997 119.523 120.400 0.201 0.000 2.269 332 D HA -0.125 4.520 4.640 0.008 0.000 0.208 332 D C 2.107 178.417 176.300 0.017 0.000 0.963 332 D CA 0.919 54.982 54.000 0.105 0.000 0.864 332 D CB -0.088 40.785 40.800 0.120 0.000 0.936 332 D HN 0.351 nan 8.370 nan 0.000 0.505 333 V N 0.161 120.081 119.914 0.011 0.000 3.235 333 V HA -0.092 4.033 4.120 0.008 0.000 0.259 333 V C 2.189 178.267 176.094 -0.026 0.000 1.133 333 V CA 0.492 62.787 62.300 -0.008 0.000 1.128 333 V CB 0.154 31.971 31.823 -0.009 0.000 0.757 333 V HN -0.053 nan 8.190 nan 0.000 0.469 334 V N 1.318 121.200 119.914 -0.053 0.000 2.282 334 V HA -0.191 3.934 4.120 0.008 0.000 0.249 334 V C 0.210 176.268 176.094 -0.059 0.000 1.057 334 V CA 2.928 65.188 62.300 -0.067 0.000 1.032 334 V CB -1.783 29.970 31.823 -0.116 0.000 0.645 334 V HN 0.513 nan 8.190 nan 0.000 0.447 335 P HA -0.220 nan 4.420 nan 0.000 0.216 335 P C 1.579 178.877 177.300 -0.003 0.000 1.154 335 P CA 1.888 64.961 63.100 -0.045 0.000 0.865 335 P CB -0.163 31.509 31.700 -0.047 0.000 0.789 336 E N -0.402 119.811 120.200 0.022 0.000 2.418 336 E HA -0.071 4.283 4.350 0.008 0.000 0.197 336 E C 1.420 178.116 176.600 0.160 0.000 1.026 336 E CA 0.677 57.127 56.400 0.083 0.000 0.862 336 E CB -0.747 29.005 29.700 0.087 0.000 0.799 336 E HN 0.290 nan 8.360 nan 0.000 0.518 337 L N 0.494 121.774 121.223 0.096 0.000 2.616 337 L HA 0.170 4.514 4.340 0.008 0.000 0.229 337 L C 0.945 177.828 176.870 0.022 0.000 1.110 337 L CA -0.140 54.773 54.840 0.122 0.000 0.884 337 L CB 0.067 42.154 42.059 0.048 0.000 1.115 337 L HN 0.052 nan 8.230 nan 0.000 0.481 338 Q N 1.966 121.759 119.800 -0.012 0.000 2.340 338 Q HA 0.233 4.578 4.340 0.008 0.000 0.249 338 Q C -2.080 173.909 176.000 -0.019 0.000 0.957 338 Q CA -1.758 54.017 55.803 -0.046 0.000 0.882 338 Q CB 0.737 29.448 28.738 -0.044 0.000 1.235 338 Q HN -0.024 nan 8.270 nan 0.000 0.439 339 P HA 0.349 nan 4.420 nan 0.000 0.278 339 P C -1.492 175.683 177.300 -0.208 0.000 1.238 339 P CA -0.118 62.976 63.100 -0.009 0.000 0.794 339 P CB 1.347 33.140 31.700 0.154 0.000 0.955 340 A N 1.552 124.015 122.820 -0.595 0.000 2.581 340 A HA 0.797 5.122 4.320 0.008 0.000 0.290 340 A C -0.737 176.004 177.584 -1.405 0.000 1.119 340 A CA -0.345 50.941 52.037 -1.252 0.000 0.670 340 A CB 1.276 19.933 19.000 -0.571 0.000 1.280 340 A HN 0.634 nan 8.150 nan 0.000 0.425 341 G N -1.370 106.420 108.800 -1.683 0.000 2.537 341 G HA2 0.932 4.897 3.960 0.008 0.000 0.308 341 G HA3 0.932 4.897 3.960 0.008 0.000 0.308 341 G C -0.516 174.095 174.900 -0.483 0.000 1.237 341 G CA 0.027 44.616 45.100 -0.851 0.000 0.968 341 G HN 2.117 nan 8.290 nan 0.000 0.481 342 A N -0.388 122.241 122.820 -0.318 0.000 2.599 342 A HA 0.779 5.104 4.320 0.008 0.000 0.290 342 A C -1.523 175.765 177.584 -0.493 0.000 1.101 342 A CA -0.601 51.173 52.037 -0.440 0.000 0.674 342 A CB 0.997 19.611 19.000 -0.643 0.000 1.277 342 A HN 0.698 nan 8.150 nan 0.000 0.419 343 I N 0.650 120.941 120.570 -0.466 0.000 2.433 343 I HA 0.450 4.624 4.170 0.008 0.000 0.292 343 I C -1.591 174.296 176.117 -0.384 0.000 1.001 343 I CA -0.418 60.702 61.300 -0.301 0.000 1.119 343 I CB 1.650 39.577 38.000 -0.121 0.000 1.289 343 I HN 0.597 nan 8.210 nan 0.000 0.438 344 Y N 5.541 125.825 120.300 -0.026 0.000 2.326 344 Y HA 0.387 4.942 4.550 0.007 0.000 0.331 344 Y C -0.477 175.389 175.900 -0.057 0.000 0.962 344 Y CA -0.752 57.365 58.100 0.029 0.000 1.167 344 Y CB 0.917 39.416 38.460 0.064 0.000 1.148 344 Y HN 0.330 nan 8.280 nan 0.000 0.463 345 F N 5.219 125.247 119.950 0.130 0.000 2.567 345 F HA 0.171 4.702 4.527 0.007 0.000 0.352 345 F C 0.358 176.245 175.800 0.144 0.000 1.229 345 F CA -0.643 57.404 58.000 0.078 0.000 1.228 345 F CB 0.259 39.237 39.000 -0.036 0.000 1.568 345 F HN 0.479 nan 8.300 nan 0.000 0.634 346 M N 0.192 119.946 119.600 0.257 0.000 2.603 346 M HA 0.448 4.932 4.480 0.008 0.000 0.380 346 M C -0.705 175.789 176.300 0.322 0.000 1.158 346 M CA 0.049 55.511 55.300 0.271 0.000 0.921 346 M CB 0.056 32.760 32.600 0.173 0.000 1.417 346 M HN 0.172 nan 8.290 nan 0.000 0.523 347 M N -0.159 119.567 119.600 0.211 0.000 2.761 347 M HA 0.597 5.082 4.480 0.008 0.000 0.305 347 M C -1.308 174.803 176.300 -0.315 0.000 1.235 347 M CA -0.585 54.724 55.300 0.014 0.000 0.850 347 M CB 2.268 34.860 32.600 -0.012 0.000 1.744 347 M HN 0.054 nan 8.290 nan 0.000 0.480 348 D N 0.173 120.156 120.400 -0.695 0.000 2.375 348 D HA 0.195 4.840 4.640 0.008 0.000 0.247 348 D C 0.394 176.496 176.300 -0.329 0.000 1.061 348 D CA -0.144 53.403 54.000 -0.756 0.000 0.834 348 D CB 1.710 41.657 40.800 -1.423 0.000 1.247 348 D HN 0.595 nan 8.370 nan 0.000 0.489 349 E N 3.488 123.590 120.200 -0.165 0.000 2.108 349 E HA -0.165 4.190 4.350 0.008 0.000 0.203 349 E C -1.157 175.403 176.600 -0.066 0.000 1.022 349 E CA 2.012 58.382 56.400 -0.049 0.000 0.823 349 E CB -0.666 29.045 29.700 0.019 0.000 0.744 349 E HN 0.423 nan 8.360 nan 0.000 0.456 350 P HA -0.123 nan 4.420 nan 0.000 0.215 350 P C 0.677 177.922 177.300 -0.092 0.000 1.153 350 P CA 1.823 64.878 63.100 -0.075 0.000 0.853 350 P CB -0.038 31.619 31.700 -0.071 0.000 0.788 351 D N -0.973 119.344 120.400 -0.139 0.000 2.117 351 D HA -0.088 4.557 4.640 0.008 0.000 0.198 351 D C 2.041 178.256 176.300 -0.141 0.000 0.982 351 D CA 1.048 54.965 54.000 -0.139 0.000 0.828 351 D CB -0.596 40.099 40.800 -0.174 0.000 0.967 351 D HN -0.021 nan 8.370 nan 0.000 0.464 352 V N 1.355 121.181 119.914 -0.147 0.000 2.332 352 V HA -0.265 3.859 4.120 0.008 0.000 0.248 352 V C 2.541 178.536 176.094 -0.166 0.000 1.055 352 V CA 1.638 63.847 62.300 -0.153 0.000 1.038 352 V CB -0.542 31.219 31.823 -0.104 0.000 0.651 352 V HN 0.195 nan 8.190 nan 0.000 0.450 353 Q N -0.534 119.185 119.800 -0.136 0.000 2.084 353 Q HA -0.227 4.118 4.340 0.008 0.000 0.202 353 Q C 2.506 178.447 176.000 -0.098 0.000 0.978 353 Q CA 1.704 57.411 55.803 -0.159 0.000 0.844 353 Q CB -0.240 28.453 28.738 -0.075 0.000 0.898 353 Q HN 0.553 nan 8.270 nan 0.000 0.426 354 R N 0.729 121.193 120.500 -0.060 0.000 2.081 354 R HA -0.134 4.210 4.340 0.008 0.000 0.235 354 R C 2.085 178.409 176.300 0.039 0.000 1.131 354 R CA 1.212 57.307 56.100 -0.009 0.000 0.960 354 R CB -0.147 30.139 30.300 -0.023 0.000 0.856 354 R HN 0.226 nan 8.270 nan 0.000 0.436 355 I N 0.682 121.248 120.570 -0.007 0.000 2.252 355 I HA -0.279 3.896 4.170 0.008 0.000 0.245 355 I C 2.159 178.344 176.117 0.114 0.000 1.102 355 I CA 1.035 62.363 61.300 0.046 0.000 1.385 355 I CB -0.164 37.813 38.000 -0.038 0.000 1.064 355 I HN 0.228 nan 8.210 nan 0.000 0.414 356 L N 0.514 121.753 121.223 0.027 0.000 2.046 356 L HA -0.192 4.152 4.340 0.008 0.000 0.208 356 L C 2.798 179.840 176.870 0.285 0.000 1.077 356 L CA 1.392 56.284 54.840 0.086 0.000 0.747 356 L CB -0.674 41.342 42.059 -0.071 0.000 0.896 356 L HN 0.236 nan 8.230 nan 0.000 0.432 357 A N -0.286 122.669 122.820 0.226 0.000 1.969 357 A HA -0.172 4.153 4.320 0.008 0.000 0.218 357 A C 1.029 178.791 177.584 0.296 0.000 1.169 357 A CA 0.049 52.263 52.037 0.294 0.000 0.635 357 A CB -0.634 18.431 19.000 0.109 0.000 0.810 357 A HN 0.272 nan 8.150 nan 0.000 0.445 358 F N 1.862 121.878 119.950 0.110 0.000 2.580 358 F HA 0.277 4.804 4.527 0.000 0.000 0.398 358 F C 1.496 177.371 175.800 0.126 0.000 1.023 358 F CA -0.122 57.935 58.000 0.096 0.000 1.188 358 F CB -0.039 39.006 39.000 0.075 0.000 1.005 358 F HN 0.159 nan 8.300 nan 0.000 0.546 359 G N 6.272 114.868 108.800 -0.340 0.000 2.802 359 G HA2 -0.317 3.648 3.960 0.008 0.000 0.222 359 G HA3 -0.317 3.648 3.960 0.008 0.000 0.222 359 G C -0.801 174.045 174.900 -0.090 0.000 1.248 359 G CA 1.074 46.044 45.100 -0.217 0.000 0.787 359 G HN 0.630 nan 8.290 nan 0.000 0.643 360 P HA 0.091 nan 4.420 nan 0.000 0.228 360 P C 0.521 177.789 177.300 -0.053 0.000 1.151 360 P CA 0.696 63.720 63.100 -0.127 0.000 0.770 360 P CB -0.090 31.510 31.700 -0.167 0.000 0.786 361 T N 1.672 116.250 114.554 0.040 0.000 2.793 361 T HA 0.120 4.474 4.350 0.008 0.000 0.289 361 T C 0.571 175.253 174.700 -0.031 0.000 0.956 361 T CA 0.440 62.593 62.100 0.089 0.000 1.177 361 T CB -0.299 68.682 68.868 0.188 0.000 0.897 361 T HN -0.018 nan 8.240 nan 0.000 0.533 362 M N 3.403 122.979 119.600 -0.039 0.000 2.291 362 M HA 0.416 4.901 4.480 0.008 0.000 0.324 362 M C 0.061 176.357 176.300 -0.006 0.000 1.148 362 M CA -0.885 54.377 55.300 -0.063 0.000 1.104 362 M CB 0.701 33.302 32.600 0.002 0.000 1.483 362 M HN 0.266 nan 8.290 nan 0.000 0.467 363 I N 1.313 121.890 120.570 0.012 0.000 2.365 363 I HA 0.507 4.681 4.170 0.008 0.000 0.291 363 I C 0.454 176.636 176.117 0.109 0.000 1.004 363 I CA -0.228 61.075 61.300 0.005 0.000 1.311 363 I CB 0.414 38.381 38.000 -0.055 0.000 1.401 363 I HN 0.753 nan 8.210 nan 0.000 0.491 364 G N 2.828 111.657 108.800 0.048 0.000 2.719 364 G HA2 0.400 4.365 3.960 0.008 0.000 0.298 364 G HA3 0.400 4.365 3.960 0.008 0.000 0.298 364 G C 0.406 175.365 174.900 0.097 0.000 1.433 364 G CA -0.103 45.093 45.100 0.158 0.000 1.034 364 G HN 0.616 nan 8.290 nan 0.000 0.517 365 S N 1.637 117.386 115.700 0.082 0.000 2.395 365 S HA 0.251 4.726 4.470 0.008 0.000 0.225 365 S C 2.009 176.604 174.600 -0.009 0.000 1.027 365 S CA 1.439 59.634 58.200 -0.009 0.000 0.965 365 S CB -0.154 63.047 63.200 0.003 0.000 0.812 365 S HN 2.490 nan 8.310 nan 0.000 0.482 366 A N 0.580 123.494 122.820 0.157 0.000 2.826 366 A HA 0.003 4.328 4.320 0.008 0.000 0.274 366 A C 0.842 178.472 177.584 0.078 0.000 1.443 366 A CA 0.740 52.940 52.037 0.272 0.000 0.833 366 A CB -2.526 16.605 19.000 0.219 0.000 1.023 366 A HN 1.491 nan 8.150 nan 0.000 0.600 367 G N -1.007 107.782 108.800 -0.018 0.000 2.432 367 G HA2 0.452 4.417 3.960 0.008 0.000 0.239 367 G HA3 0.452 4.417 3.960 0.008 0.000 0.239 367 G C -0.005 174.892 174.900 -0.005 0.000 1.291 367 G CA -0.014 45.031 45.100 -0.092 0.000 0.863 367 G HN 0.907 nan 8.290 nan 0.000 0.560 368 L N 4.676 125.877 121.223 -0.037 0.000 2.387 368 L HA 0.246 4.591 4.340 0.008 0.000 0.259 368 L C -1.172 175.632 176.870 -0.110 0.000 1.050 368 L CA -1.666 53.176 54.840 0.002 0.000 0.922 368 L CB 2.214 44.313 42.059 0.066 0.000 1.280 368 L HN 0.480 nan 8.230 nan 0.000 0.449 369 P HA -0.182 nan 4.420 nan 0.000 0.221 369 P C 0.780 177.775 177.300 -0.509 0.000 1.145 369 P CA 1.483 64.172 63.100 -0.685 0.000 0.795 369 P CB 0.195 31.058 31.700 -1.395 0.000 0.775 370 H N -1.525 117.495 119.070 -0.082 0.000 2.548 370 H HA 0.127 4.688 4.556 0.008 0.000 0.265 370 H C 0.243 175.524 175.328 -0.079 0.000 0.969 370 H CA -0.219 55.815 56.048 -0.023 0.000 1.155 370 H CB -0.450 29.287 29.762 -0.042 0.000 1.394 370 H HN 0.108 nan 8.280 nan 0.000 0.570 371 D N 0.918 121.346 120.400 0.046 0.000 2.458 371 D HA -0.064 4.581 4.640 0.008 0.000 0.243 371 D C 1.499 177.876 176.300 0.129 0.000 1.146 371 D CA 0.205 54.275 54.000 0.117 0.000 0.877 371 D CB 1.029 41.958 40.800 0.215 0.000 1.176 371 D HN 0.307 nan 8.370 nan 0.000 0.461 372 E N 2.218 122.522 120.200 0.173 0.000 2.031 372 E HA -0.156 4.199 4.350 0.008 0.000 0.193 372 E C 0.009 176.687 176.600 0.130 0.000 0.994 372 E CA 1.341 57.830 56.400 0.148 0.000 0.800 372 E CB 0.359 30.167 29.700 0.180 0.000 0.752 372 E HN 0.141 nan 8.360 nan 0.000 0.447 373 R N 1.179 121.768 120.500 0.149 0.000 2.477 373 R HA 0.331 4.676 4.340 0.008 0.000 0.285 373 R C -2.403 173.969 176.300 0.119 0.000 1.415 373 R CA -2.200 53.966 56.100 0.110 0.000 1.446 373 R CB 0.833 31.189 30.300 0.094 0.000 1.110 373 R HN 0.296 nan 8.270 nan 0.000 0.590 374 P HA -0.002 nan 4.420 nan 0.000 0.272 374 P C -0.317 177.041 177.300 0.097 0.000 1.240 374 P CA -0.265 62.906 63.100 0.118 0.000 0.791 374 P CB 0.797 32.569 31.700 0.121 0.000 0.978 375 H N 3.334 122.380 119.070 -0.041 0.000 2.803 375 H HA 0.085 4.646 4.556 0.007 0.000 0.330 375 H C -1.337 173.829 175.328 -0.270 0.000 1.057 375 H CA -1.742 54.219 56.048 -0.146 0.000 1.458 375 H CB 0.668 30.301 29.762 -0.216 0.000 1.470 375 H HN 0.240 nan 8.280 nan 0.000 0.560 376 P HA -0.192 nan 4.420 nan 0.000 0.223 376 P C 1.109 178.316 177.300 -0.156 0.000 1.144 376 P CA 1.026 64.002 63.100 -0.208 0.000 0.783 376 P CB 0.027 31.466 31.700 -0.435 0.000 0.771 377 R N 0.004 120.276 120.500 -0.379 0.000 2.159 377 R HA -0.119 4.226 4.340 0.008 0.000 0.237 377 R C 2.165 178.363 176.300 -0.170 0.000 1.131 377 R CA 0.998 56.801 56.100 -0.495 0.000 0.982 377 R CB -1.637 28.098 30.300 -0.941 0.000 0.868 377 R HN 0.159 nan 8.270 nan 0.000 0.453 378 L N -0.075 121.074 121.223 -0.124 0.000 2.127 378 L HA -0.069 4.276 4.340 0.008 0.000 0.211 378 L C 1.025 177.783 176.870 -0.188 0.000 1.089 378 L CA 1.627 56.379 54.840 -0.146 0.000 0.757 378 L CB -0.255 41.743 42.059 -0.101 0.000 0.899 378 L HN 0.237 nan 8.230 nan 0.000 0.434 379 W N -1.966 119.287 121.300 -0.079 0.000 2.998 379 W HA 0.436 5.100 4.660 0.007 0.000 0.336 379 W C 1.807 178.333 176.519 0.012 0.000 1.112 379 W CA 0.311 57.631 57.345 -0.043 0.000 1.682 379 W CB 0.266 29.696 29.460 -0.050 0.000 1.065 379 W HN 0.135 nan 8.180 nan 0.000 0.570 380 G N -1.260 107.682 108.800 0.237 0.000 3.443 380 G HA2 0.030 3.994 3.960 0.008 0.000 0.252 380 G HA3 0.030 3.994 3.960 0.008 0.000 0.252 380 G C 1.124 176.138 174.900 0.190 0.000 1.015 380 G CA 0.402 45.635 45.100 0.221 0.000 0.891 380 G HN -0.084 nan 8.290 nan 0.000 0.510 381 T N 1.419 116.055 114.554 0.136 0.000 2.597 381 T HA -0.199 4.156 4.350 0.008 0.000 0.267 381 T C 1.926 176.446 174.700 -0.300 0.000 1.053 381 T CA 1.715 63.776 62.100 -0.066 0.000 1.165 381 T CB -0.344 68.307 68.868 -0.361 0.000 0.863 381 T HN 0.230 nan 8.240 nan 0.000 0.427 382 F N 1.015 120.974 119.950 0.015 0.000 2.146 382 F HA 0.078 4.609 4.527 0.008 0.000 0.298 382 F C -0.523 175.193 175.800 -0.139 0.000 1.096 382 F CA 0.515 58.439 58.000 -0.127 0.000 1.275 382 F CB -1.762 37.130 39.000 -0.179 0.000 1.008 382 F HN 0.216 nan 8.300 nan 0.000 0.480 383 P HA -0.125 nan 4.420 nan 0.000 0.221 383 P C 1.431 178.764 177.300 0.055 0.000 1.150 383 P CA 1.300 64.431 63.100 0.053 0.000 0.800 383 P CB -0.095 31.668 31.700 0.106 0.000 0.787 384 R N -0.170 120.365 120.500 0.058 0.000 2.115 384 R HA -0.081 4.263 4.340 0.008 0.000 0.230 384 R C 1.697 178.115 176.300 0.196 0.000 1.111 384 R CA 1.240 57.384 56.100 0.073 0.000 0.976 384 R CB -0.630 29.657 30.300 -0.021 0.000 0.870 384 R HN 0.024 nan 8.270 nan 0.000 0.445 385 V N 0.959 120.965 119.914 0.154 0.000 2.379 385 V HA -0.184 3.940 4.120 0.008 0.000 0.245 385 V C 2.235 178.476 176.094 0.244 0.000 1.044 385 V CA 1.412 63.865 62.300 0.256 0.000 1.036 385 V CB -0.255 31.608 31.823 0.067 0.000 0.664 385 V HN 0.316 nan 8.190 nan 0.000 0.453 386 L N -0.076 121.190 121.223 0.072 0.000 2.109 386 L HA 0.021 4.365 4.340 0.008 0.000 0.207 386 L C 2.355 179.300 176.870 0.125 0.000 1.086 386 L CA 1.644 56.513 54.840 0.048 0.000 0.760 386 L CB -0.889 41.072 42.059 -0.164 0.000 0.910 386 L HN 0.462 nan 8.230 nan 0.000 0.437 387 G N -1.517 107.350 108.800 0.111 0.000 2.695 387 G HA2 -0.191 3.773 3.960 0.008 0.000 0.219 387 G HA3 -0.191 3.773 3.960 0.008 0.000 0.219 387 G C 1.250 176.200 174.900 0.083 0.000 1.295 387 G CA 0.521 45.689 45.100 0.114 0.000 0.882 387 G HN 0.271 nan 8.290 nan 0.000 0.570 388 H N -0.246 118.794 119.070 -0.050 0.000 2.289 388 H HA -0.145 4.418 4.556 0.010 0.000 0.294 388 H C 2.277 177.453 175.328 -0.253 0.000 1.095 388 H CA 2.217 58.145 56.048 -0.199 0.000 1.256 388 H CB -0.369 29.174 29.762 -0.365 0.000 1.359 388 H HN 0.382 nan 8.280 nan 0.000 0.487 389 Y N -0.783 119.433 120.300 -0.140 0.000 2.206 389 Y HA -0.069 4.484 4.550 0.005 0.000 0.292 389 Y C 3.247 179.025 175.900 -0.204 0.000 1.123 389 Y CA 1.355 59.302 58.100 -0.254 0.000 1.142 389 Y CB -0.756 37.631 38.460 -0.122 0.000 1.006 389 Y HN 0.268 nan 8.280 nan 0.000 0.518 390 S N -0.202 115.629 115.700 0.218 0.000 2.329 390 S HA -0.142 4.332 4.470 0.008 0.000 0.215 390 S C 2.289 176.956 174.600 0.112 0.000 1.031 390 S CA 1.157 59.511 58.200 0.256 0.000 0.985 390 S CB -0.227 63.218 63.200 0.410 0.000 0.917 390 S HN 0.374 nan 8.310 nan 0.000 0.441 391 R N 0.429 120.990 120.500 0.102 0.000 2.061 391 R HA -0.077 4.268 4.340 0.008 0.000 0.230 391 R C 1.673 177.976 176.300 0.005 0.000 1.140 391 R CA 2.066 58.207 56.100 0.069 0.000 0.940 391 R CB -0.546 29.811 30.300 0.095 0.000 0.839 391 R HN 0.401 nan 8.270 nan 0.000 0.429 392 D N 0.272 120.644 120.400 -0.046 0.000 2.149 392 D HA -0.085 4.559 4.640 0.008 0.000 0.201 392 D C 1.836 178.045 176.300 -0.152 0.000 0.972 392 D CA 1.038 54.983 54.000 -0.091 0.000 0.835 392 D CB 0.126 40.870 40.800 -0.093 0.000 0.966 392 D HN 0.318 nan 8.370 nan 0.000 0.476 393 L N -0.690 120.391 121.223 -0.237 0.000 2.590 393 L HA 0.243 4.587 4.340 0.008 0.000 0.227 393 L C 1.182 177.968 176.870 -0.140 0.000 1.099 393 L CA 0.229 54.938 54.840 -0.219 0.000 0.872 393 L CB 0.215 42.078 42.059 -0.327 0.000 1.088 393 L HN 0.037 nan 8.230 nan 0.000 0.479 394 G N 1.296 110.030 108.800 -0.110 0.000 2.273 394 G HA2 -0.313 3.652 3.960 0.008 0.000 0.280 394 G HA3 -0.313 3.652 3.960 0.008 0.000 0.280 394 G C 0.736 175.554 174.900 -0.137 0.000 1.047 394 G CA 0.543 45.601 45.100 -0.071 0.000 0.869 394 G HN 0.264 nan 8.290 nan 0.000 0.502 395 L N -0.850 120.186 121.223 -0.311 0.000 2.131 395 L HA 0.377 4.722 4.340 0.008 0.000 0.210 395 L C 0.919 177.475 176.870 -0.523 0.000 1.092 395 L CA 2.064 56.569 54.840 -0.558 0.000 0.759 395 L CB -0.274 41.196 42.059 -0.982 0.000 0.903 395 L HN 0.673 nan 8.230 nan 0.000 0.435 396 F N -3.680 116.297 119.950 0.045 0.000 2.719 396 F HA 0.593 5.125 4.527 0.008 0.000 0.309 396 F C -2.801 173.029 175.800 0.050 0.000 1.138 396 F CA -3.187 54.840 58.000 0.044 0.000 0.943 396 F CB -0.487 38.546 39.000 0.054 0.000 1.304 396 F HN -0.348 nan 8.300 nan 0.000 0.445 397 P HA 0.082 nan 4.420 nan 0.000 0.272 397 P C 0.815 178.242 177.300 0.211 0.000 1.230 397 P CA -0.279 62.938 63.100 0.195 0.000 0.788 397 P CB 1.392 33.161 31.700 0.115 0.000 0.949 398 L N 1.902 123.235 121.223 0.183 0.000 2.042 398 L HA -0.217 4.128 4.340 0.008 0.000 0.210 398 L C 2.401 179.365 176.870 0.158 0.000 1.076 398 L CA 2.036 56.991 54.840 0.192 0.000 0.749 398 L CB -1.291 40.895 42.059 0.212 0.000 0.893 398 L HN 0.482 nan 8.230 nan 0.000 0.432 399 E N -1.990 118.286 120.200 0.127 0.000 2.153 399 E HA -0.202 4.152 4.350 0.008 0.000 0.194 399 E C 1.769 178.435 176.600 0.110 0.000 0.988 399 E CA 1.815 58.283 56.400 0.114 0.000 0.811 399 E CB -0.957 28.782 29.700 0.065 0.000 0.746 399 E HN 0.495 nan 8.360 nan 0.000 0.466 400 T N 1.267 115.861 114.554 0.066 0.000 2.851 400 T HA 0.108 4.463 4.350 0.008 0.000 0.262 400 T C 2.030 176.705 174.700 -0.040 0.000 1.043 400 T CA 1.402 63.534 62.100 0.053 0.000 1.140 400 T CB -0.205 68.673 68.868 0.018 0.000 0.872 400 T HN 0.409 nan 8.240 nan 0.000 0.446 401 A N 1.053 123.742 122.820 -0.219 0.000 1.902 401 A HA -0.044 4.281 4.320 0.008 0.000 0.217 401 A C 2.543 180.030 177.584 -0.162 0.000 1.181 401 A CA 1.268 53.051 52.037 -0.423 0.000 0.623 401 A CB -1.001 17.866 19.000 -0.222 0.000 0.818 401 A HN 0.343 nan 8.150 nan 0.000 0.443 402 V N -2.022 117.897 119.914 0.008 0.000 2.358 402 V HA -0.245 3.880 4.120 0.008 0.000 0.246 402 V C 2.185 178.353 176.094 0.124 0.000 1.047 402 V CA 1.842 64.191 62.300 0.080 0.000 1.035 402 V CB -0.944 31.020 31.823 0.236 0.000 0.658 402 V HN 0.888 nan 8.190 nan 0.000 0.452 403 W N 1.573 122.858 121.300 -0.027 0.000 2.338 403 W HA -0.223 4.442 4.660 0.008 0.000 0.304 403 W C 2.268 178.768 176.519 -0.030 0.000 1.212 403 W CA 1.798 59.134 57.345 -0.015 0.000 1.264 403 W CB -0.189 29.250 29.460 -0.035 0.000 1.142 403 W HN 0.100 nan 8.180 nan 0.000 0.512 404 K N -0.148 120.157 120.400 -0.158 0.000 2.442 404 K HA -0.116 4.209 4.320 0.008 0.000 0.198 404 K C 1.546 178.003 176.600 -0.238 0.000 1.044 404 K CA 1.424 57.492 56.287 -0.365 0.000 0.948 404 K CB -0.363 31.981 32.500 -0.260 0.000 0.762 404 K HN 0.434 nan 8.250 nan 0.000 0.472 405 M N -2.702 116.816 119.600 -0.137 0.000 2.414 405 M HA 0.192 4.677 4.480 0.008 0.000 0.357 405 M C 0.593 176.906 176.300 0.022 0.000 1.059 405 M CA -0.206 55.083 55.300 -0.019 0.000 0.959 405 M CB 0.834 33.436 32.600 0.003 0.000 1.522 405 M HN -0.076 nan 8.290 nan 0.000 0.551 406 T N -3.497 111.047 114.554 -0.017 0.000 3.359 406 T HA 0.381 4.736 4.350 0.008 0.000 0.160 406 T C 1.684 176.387 174.700 0.005 0.000 0.924 406 T CA 0.685 62.820 62.100 0.059 0.000 0.951 406 T CB -0.747 68.220 68.868 0.166 0.000 1.404 406 T HN 0.169 nan 8.240 nan 0.000 0.309 407 G N 1.652 110.469 108.800 0.028 0.000 2.440 407 G HA2 -0.095 3.869 3.960 0.008 0.000 0.218 407 G HA3 -0.095 3.869 3.960 0.008 0.000 0.218 407 G C 1.531 176.373 174.900 -0.096 0.000 1.154 407 G CA 1.348 46.490 45.100 0.071 0.000 0.767 407 G HN 0.500 nan 8.290 nan 0.000 0.552 408 L N 0.927 121.796 121.223 -0.590 0.000 1.994 408 L HA -0.012 4.332 4.340 0.008 0.000 0.208 408 L C 2.896 179.606 176.870 -0.266 0.000 1.071 408 L CA 2.827 57.265 54.840 -0.670 0.000 0.745 408 L CB -1.099 40.051 42.059 -1.515 0.000 0.892 408 L HN 0.191 nan 8.230 nan 0.000 0.431 409 T N 0.135 114.578 114.554 -0.186 0.000 2.746 409 T HA -0.145 4.210 4.350 0.008 0.000 0.267 409 T C 1.929 176.731 174.700 0.169 0.000 1.039 409 T CA 1.394 63.530 62.100 0.060 0.000 1.142 409 T CB -0.682 68.230 68.868 0.074 0.000 0.866 409 T HN 0.532 nan 8.240 nan 0.000 0.444 410 A N 1.454 124.332 122.820 0.096 0.000 1.933 410 A HA 0.136 4.461 4.320 0.008 0.000 0.218 410 A C 2.633 180.290 177.584 0.121 0.000 1.175 410 A CA 1.853 53.965 52.037 0.126 0.000 0.628 410 A CB -1.068 18.006 19.000 0.123 0.000 0.814 410 A HN 0.519 nan 8.150 nan 0.000 0.444 411 A N -0.326 122.542 122.820 0.081 0.000 1.873 411 A HA -0.106 4.218 4.320 0.008 0.000 0.215 411 A C 2.046 179.640 177.584 0.016 0.000 1.186 411 A CA 1.710 53.784 52.037 0.062 0.000 0.616 411 A CB -0.328 18.712 19.000 0.066 0.000 0.823 411 A HN 0.318 nan 8.150 nan 0.000 0.442 412 K N -0.855 119.522 120.400 -0.039 0.000 2.148 412 K HA -0.021 4.304 4.320 0.008 0.000 0.204 412 K C 1.008 177.418 176.600 -0.316 0.000 1.050 412 K CA 1.010 57.181 56.287 -0.193 0.000 0.942 412 K CB -0.484 31.836 32.500 -0.300 0.000 0.724 412 K HN 0.568 nan 8.250 nan 0.000 0.446 413 F N 0.105 120.055 119.950 0.000 0.000 2.727 413 F HA 0.220 4.751 4.527 0.007 0.000 0.302 413 F C 1.140 176.947 175.800 0.012 0.000 1.097 413 F CA 0.214 58.217 58.000 0.006 0.000 1.330 413 F CB 0.139 39.138 39.000 -0.002 0.000 1.084 413 F HN 0.152 nan 8.300 nan 0.000 0.578 414 G N 1.519 110.396 108.800 0.127 0.000 2.273 414 G HA2 -0.306 3.659 3.960 0.008 0.000 0.280 414 G HA3 -0.306 3.659 3.960 0.008 0.000 0.280 414 G C 0.054 175.010 174.900 0.093 0.000 1.047 414 G CA -0.205 44.950 45.100 0.091 0.000 0.869 414 G HN 0.329 nan 8.290 nan 0.000 0.502 415 L N 0.696 121.983 121.223 0.107 0.000 2.375 415 L HA 0.551 4.895 4.340 0.008 0.000 0.276 415 L C 1.276 178.179 176.870 0.053 0.000 1.162 415 L CA -0.202 54.682 54.840 0.074 0.000 0.991 415 L CB 0.411 42.513 42.059 0.071 0.000 1.315 415 L HN 0.403 nan 8.230 nan 0.000 0.431 416 A N 2.788 125.626 122.820 0.031 0.000 2.540 416 A HA 0.122 4.447 4.320 0.008 0.000 0.239 416 A C 1.024 178.560 177.584 -0.081 0.000 1.061 416 A CA 0.084 52.106 52.037 -0.024 0.000 0.758 416 A CB -0.119 18.871 19.000 -0.017 0.000 0.991 416 A HN 0.910 nan 8.150 nan 0.000 0.502 417 E N -0.423 119.547 120.200 -0.383 0.000 2.791 417 E HA -0.226 4.129 4.350 0.008 0.000 0.271 417 E C -0.064 176.373 176.600 -0.271 0.000 1.044 417 E CA 1.275 57.159 56.400 -0.861 0.000 0.814 417 E CB -1.254 28.097 29.700 -0.582 0.000 1.400 417 E HN 0.757 nan 8.360 nan 0.000 0.423 418 R N -1.413 119.109 120.500 0.036 0.000 2.836 418 R HA 0.554 4.899 4.340 0.008 0.000 0.269 418 R C 0.881 177.348 176.300 0.279 0.000 1.010 418 R CA -0.306 55.931 56.100 0.228 0.000 0.930 418 R CB 1.685 32.069 30.300 0.140 0.000 1.218 418 R HN 0.133 nan 8.270 nan 0.000 0.473 419 G N 0.393 109.331 108.800 0.230 0.000 2.176 419 G HA2 -0.272 3.692 3.960 0.008 0.000 0.253 419 G HA3 -0.272 3.692 3.960 0.008 0.000 0.253 419 G C -0.178 174.838 174.900 0.193 0.000 0.979 419 G CA 0.037 45.250 45.100 0.189 0.000 0.641 419 G HN 0.433 nan 8.290 nan 0.000 0.530 420 Q N -1.019 118.908 119.800 0.211 0.000 2.379 420 Q HA 0.556 4.901 4.340 0.008 0.000 0.278 420 Q C -0.696 175.281 176.000 -0.038 0.000 1.068 420 Q CA -0.934 54.891 55.803 0.036 0.000 0.816 420 Q CB 3.017 31.657 28.738 -0.163 0.000 1.387 420 Q HN 0.174 nan 8.270 nan 0.000 0.413 421 V N 3.221 123.100 119.914 -0.060 0.000 2.267 421 V HA 0.199 4.323 4.120 0.008 0.000 0.254 421 V C -0.419 175.577 176.094 -0.164 0.000 1.144 421 V CA -0.082 62.178 62.300 -0.068 0.000 0.992 421 V CB 0.072 31.879 31.823 -0.026 0.000 1.199 421 V HN 0.552 nan 8.190 nan 0.000 0.493 422 Q N 4.294 123.936 119.800 -0.264 0.000 2.359 422 Q HA 0.453 4.798 4.340 0.008 0.000 0.274 422 Q C -2.841 173.055 176.000 -0.173 0.000 1.074 422 Q CA -2.263 53.342 55.803 -0.329 0.000 0.810 422 Q CB 2.834 31.122 28.738 -0.751 0.000 1.342 422 Q HN 0.256 nan 8.270 nan 0.000 0.427 423 P HA 0.067 nan 4.420 nan 0.000 0.265 423 P C 0.710 178.013 177.300 0.005 0.000 1.193 423 P CA 1.208 64.264 63.100 -0.073 0.000 0.765 423 P CB 0.445 32.105 31.700 -0.067 0.000 0.823 424 G N 1.192 109.989 108.800 -0.006 0.000 2.258 424 G HA2 -0.254 3.710 3.960 0.008 0.000 0.233 424 G HA3 -0.254 3.710 3.960 0.008 0.000 0.233 424 G C -0.080 174.828 174.900 0.013 0.000 1.006 424 G CA -0.420 44.685 45.100 0.008 0.000 0.620 424 G HN 0.388 nan 8.290 nan 0.000 0.511 425 Y N 0.411 120.616 120.300 -0.158 0.000 2.299 425 Y HA 0.612 5.166 4.550 0.008 0.000 0.335 425 Y C 1.093 176.888 175.900 -0.175 0.000 1.287 425 Y CA -1.308 56.699 58.100 -0.154 0.000 1.424 425 Y CB 0.085 38.520 38.460 -0.043 0.000 1.326 425 Y HN 0.188 nan 8.280 nan 0.000 0.567 426 Y N -0.029 120.317 120.300 0.077 0.000 2.480 426 Y HA 0.259 4.813 4.550 0.007 0.000 0.338 426 Y C 0.660 176.597 175.900 0.060 0.000 1.220 426 Y CA -0.246 57.878 58.100 0.040 0.000 1.430 426 Y CB 0.417 38.885 38.460 0.013 0.000 1.311 426 Y HN 0.609 nan 8.280 nan 0.000 0.575 427 A N 3.062 126.008 122.820 0.211 0.000 3.077 427 A HA 0.157 4.481 4.320 0.008 0.000 0.255 427 A C -0.689 176.991 177.584 0.161 0.000 1.728 427 A CA -0.507 51.605 52.037 0.126 0.000 1.383 427 A CB -1.108 17.927 19.000 0.058 0.000 1.097 427 A HN 0.580 nan 8.150 nan 0.000 0.634 428 D N 1.119 121.612 120.400 0.156 0.000 2.359 428 D HA 0.578 5.223 4.640 0.008 0.000 0.230 428 D C -0.273 176.091 176.300 0.107 0.000 1.118 428 D CA 0.499 54.572 54.000 0.122 0.000 0.844 428 D CB 1.117 41.965 40.800 0.081 0.000 1.059 428 D HN 0.372 nan 8.370 nan 0.000 0.493 429 L N 1.087 122.397 121.223 0.144 0.000 2.415 429 L HA 0.638 4.983 4.340 0.008 0.000 0.256 429 L C -0.716 176.241 176.870 0.145 0.000 1.010 429 L CA -1.142 53.774 54.840 0.128 0.000 0.826 429 L CB 2.391 44.517 42.059 0.113 0.000 1.405 429 L HN -0.058 nan 8.230 nan 0.000 0.410 430 V N 1.509 121.468 119.914 0.075 0.000 2.709 430 V HA 0.517 4.642 4.120 0.008 0.000 0.308 430 V C -0.660 175.576 176.094 0.236 0.000 1.062 430 V CA -0.698 61.643 62.300 0.069 0.000 0.901 430 V CB 2.483 34.126 31.823 -0.301 0.000 1.003 430 V HN 0.404 nan 8.190 nan 0.000 0.425 431 V N 5.752 125.850 119.914 0.307 0.000 2.378 431 V HA 0.631 4.756 4.120 0.008 0.000 0.288 431 V C -0.593 175.721 176.094 0.368 0.000 1.016 431 V CA -0.394 62.061 62.300 0.258 0.000 0.840 431 V CB 0.951 32.925 31.823 0.252 0.000 0.994 431 V HN 0.788 nan 8.190 nan 0.000 0.431 432 F N 1.537 121.590 119.950 0.171 0.000 2.613 432 F HA 0.717 5.247 4.527 0.006 0.000 0.314 432 F C -0.636 175.258 175.800 0.157 0.000 1.075 432 F CA -1.300 56.819 58.000 0.198 0.000 0.945 432 F CB 1.562 40.706 39.000 0.240 0.000 1.310 432 F HN 0.355 nan 8.300 nan 0.000 0.467 433 D N 3.904 124.506 120.400 0.337 0.000 2.380 433 D HA 0.266 4.911 4.640 0.008 0.000 0.230 433 D C -1.643 174.843 176.300 0.310 0.000 1.154 433 D CA -2.435 51.678 54.000 0.188 0.000 0.859 433 D CB 1.760 42.671 40.800 0.186 0.000 1.045 433 D HN 0.353 nan 8.370 nan 0.000 0.495 434 P HA -0.137 nan 4.420 nan 0.000 0.219 434 P C 0.936 178.373 177.300 0.229 0.000 1.146 434 P CA 0.702 63.984 63.100 0.304 0.000 0.808 434 P CB 0.361 32.145 31.700 0.141 0.000 0.779 435 A N 0.086 123.000 122.820 0.157 0.000 2.016 435 A HA -0.038 4.287 4.320 0.008 0.000 0.217 435 A C 2.079 179.742 177.584 0.131 0.000 1.162 435 A CA 2.017 54.128 52.037 0.124 0.000 0.662 435 A CB -1.296 17.757 19.000 0.088 0.000 0.812 435 A HN 0.389 nan 8.150 nan 0.000 0.450 436 T N -4.195 110.455 114.554 0.159 0.000 2.985 436 T HA 0.268 4.622 4.350 0.008 0.000 0.254 436 T C 0.500 175.304 174.700 0.173 0.000 1.021 436 T CA 0.351 62.541 62.100 0.149 0.000 0.957 436 T CB -0.615 68.336 68.868 0.139 0.000 1.047 436 T HN 0.216 nan 8.240 nan 0.000 0.511 437 V N 2.568 122.620 119.914 0.230 0.000 2.584 437 V HA 0.501 4.626 4.120 0.008 0.000 0.303 437 V C 0.054 176.236 176.094 0.147 0.000 1.035 437 V CA 0.626 63.055 62.300 0.215 0.000 1.172 437 V CB -0.499 31.470 31.823 0.244 0.000 0.896 437 V HN 0.878 nan 8.190 nan 0.000 0.486 438 A N 5.434 128.330 122.820 0.128 0.000 2.605 438 A HA 0.590 4.915 4.320 0.008 0.000 0.294 438 A C -0.964 176.678 177.584 0.097 0.000 1.062 438 A CA -0.457 51.641 52.037 0.101 0.000 0.682 438 A CB 1.242 20.297 19.000 0.092 0.000 1.278 438 A HN 0.925 nan 8.150 nan 0.000 0.410 439 D N 1.297 121.743 120.400 0.077 0.000 2.312 439 D HA 0.328 4.973 4.640 0.008 0.000 0.252 439 D C 0.363 176.703 176.300 0.068 0.000 1.150 439 D CA 0.096 54.147 54.000 0.086 0.000 0.870 439 D CB 1.518 42.366 40.800 0.080 0.000 1.153 439 D HN 0.169 nan 8.370 nan 0.000 0.457 440 S N 0.975 116.723 115.700 0.080 0.000 2.492 440 S HA 0.200 4.675 4.470 0.008 0.000 0.218 440 S C 1.029 175.654 174.600 0.041 0.000 1.016 440 S CA -0.142 58.092 58.200 0.057 0.000 0.916 440 S CB 0.237 63.471 63.200 0.057 0.000 0.791 440 S HN 0.787 nan 8.310 nan 0.000 0.513 441 A N 2.829 125.678 122.820 0.049 0.000 2.488 441 A HA 0.478 4.803 4.320 0.008 0.000 0.249 441 A C 0.692 178.264 177.584 -0.021 0.000 1.083 441 A CA -0.006 52.038 52.037 0.011 0.000 0.768 441 A CB -0.099 18.932 19.000 0.053 0.000 1.017 441 A HN 0.382 nan 8.150 nan 0.000 0.496 442 T N -1.049 113.475 114.554 -0.049 0.000 2.907 442 T HA 0.595 4.950 4.350 0.008 0.000 0.290 442 T C 0.492 175.095 174.700 -0.160 0.000 1.066 442 T CA -0.469 61.576 62.100 -0.092 0.000 1.012 442 T CB 0.548 69.415 68.868 -0.002 0.000 1.184 442 T HN 0.249 nan 8.240 nan 0.000 0.522 443 F N 0.391 120.328 119.950 -0.022 0.000 2.171 443 F HA 0.046 4.577 4.527 0.007 0.000 0.300 443 F C 2.642 178.391 175.800 -0.084 0.000 1.090 443 F CA 1.701 59.669 58.000 -0.053 0.000 1.293 443 F CB -0.309 38.707 39.000 0.027 0.000 1.013 443 F HN 0.841 nan 8.300 nan 0.000 0.486 444 E N -0.439 119.768 120.200 0.013 0.000 2.072 444 E HA -0.168 4.187 4.350 0.008 0.000 0.191 444 E C -0.038 176.364 176.600 -0.330 0.000 0.985 444 E CA 1.120 57.386 56.400 -0.223 0.000 0.801 444 E CB -0.076 29.379 29.700 -0.408 0.000 0.750 444 E HN 0.507 nan 8.360 nan 0.000 0.452 445 H N -0.132 118.928 119.070 -0.016 0.000 2.448 445 H HA 0.181 4.742 4.556 0.008 0.000 0.237 445 H C -2.055 173.204 175.328 -0.116 0.000 1.391 445 H CA -1.760 54.248 56.048 -0.067 0.000 1.477 445 H CB 1.485 31.207 29.762 -0.067 0.000 1.520 445 H HN 0.174 nan 8.280 nan 0.000 0.502 446 P HA -0.089 nan 4.420 nan 0.000 0.242 446 P C 1.003 178.166 177.300 -0.227 0.000 1.197 446 P CA 0.842 63.884 63.100 -0.097 0.000 0.765 446 P CB 0.264 31.932 31.700 -0.052 0.000 0.936 447 T N -4.636 109.651 114.554 -0.446 0.000 3.132 447 T HA 0.174 4.529 4.350 0.008 0.000 0.274 447 T C 0.415 174.442 174.700 -1.122 0.000 1.011 447 T CA -0.373 60.997 62.100 -1.217 0.000 0.899 447 T CB -0.234 68.070 68.868 -0.940 0.000 1.089 447 T HN -0.153 nan 8.240 nan 0.000 0.543 448 E N 2.314 122.219 120.200 -0.491 0.000 2.360 448 E HA 0.307 4.661 4.350 0.008 0.000 0.269 448 E C -0.046 176.471 176.600 -0.139 0.000 1.022 448 E CA -0.254 55.980 56.400 -0.276 0.000 0.887 448 E CB 0.659 30.296 29.700 -0.107 0.000 0.990 448 E HN 0.247 nan 8.360 nan 0.000 0.426 449 R N 0.904 121.383 120.500 -0.035 0.000 2.491 449 R HA 0.260 4.604 4.340 0.008 0.000 0.283 449 R C 0.150 176.549 176.300 0.165 0.000 1.072 449 R CA -0.107 56.098 56.100 0.174 0.000 1.048 449 R CB 0.335 30.790 30.300 0.259 0.000 0.983 449 R HN 0.577 nan 8.270 nan 0.000 0.450 450 A N 2.001 124.933 122.820 0.186 0.000 2.448 450 A HA 0.475 4.800 4.320 0.008 0.000 0.239 450 A C 0.023 177.710 177.584 0.170 0.000 1.080 450 A CA 0.233 52.365 52.037 0.159 0.000 0.779 450 A CB 0.092 19.182 19.000 0.150 0.000 1.026 450 A HN 0.763 nan 8.150 nan 0.000 0.499 451 A N -0.141 122.771 122.820 0.153 0.000 2.282 451 A HA 0.652 4.976 4.320 0.008 0.000 0.319 451 A C 1.300 178.999 177.584 0.192 0.000 1.121 451 A CA 0.229 52.364 52.037 0.162 0.000 0.836 451 A CB 0.299 19.376 19.000 0.129 0.000 1.146 451 A HN 2.745 nan 8.150 nan 0.000 0.494 452 G N -0.243 108.686 108.800 0.214 0.000 2.159 452 G HA2 -0.170 3.795 3.960 0.008 0.000 0.256 452 G HA3 -0.170 3.795 3.960 0.008 0.000 0.256 452 G C 0.013 175.116 174.900 0.338 0.000 0.977 452 G CA 0.305 45.563 45.100 0.264 0.000 0.652 452 G HN 0.688 nan 8.290 nan 0.000 0.531 453 I N 2.024 122.787 120.570 0.321 0.000 2.287 453 I HA 0.238 4.413 4.170 0.008 0.000 0.290 453 I C 1.499 177.854 176.117 0.397 0.000 1.069 453 I CA -0.533 60.982 61.300 0.358 0.000 1.237 453 I CB 0.412 38.570 38.000 0.263 0.000 1.418 453 I HN 0.248 nan 8.210 nan 0.000 0.481 454 H N 5.989 125.230 119.070 0.284 0.000 2.284 454 H HA -0.004 4.556 4.556 0.008 0.000 0.304 454 H C 0.193 175.639 175.328 0.197 0.000 1.069 454 H CA 1.314 57.487 56.048 0.209 0.000 1.327 454 H CB 0.925 30.787 29.762 0.166 0.000 1.387 454 H HN 0.610 nan 8.280 nan 0.000 0.498 455 S N -0.500 115.416 115.700 0.360 0.000 2.570 455 S HA 0.566 5.041 4.470 0.008 0.000 0.270 455 S C -1.314 173.394 174.600 0.180 0.000 1.149 455 S CA -0.894 57.421 58.200 0.191 0.000 0.837 455 S CB 2.658 65.932 63.200 0.123 0.000 1.124 455 S HN 0.042 nan 8.310 nan 0.000 0.465 456 V N 1.785 121.690 119.914 -0.016 0.000 2.686 456 V HA 0.566 4.691 4.120 0.008 0.000 0.306 456 V C -1.852 174.113 176.094 -0.216 0.000 1.065 456 V CA -0.594 61.699 62.300 -0.011 0.000 0.894 456 V CB 1.413 33.245 31.823 0.015 0.000 1.004 456 V HN 0.930 nan 8.190 nan 0.000 0.424 457 Y N 2.550 122.886 120.300 0.059 0.000 2.409 457 Y HA 0.755 5.310 4.550 0.007 0.000 0.343 457 Y C -0.137 175.795 175.900 0.053 0.000 0.973 457 Y CA -1.085 57.059 58.100 0.073 0.000 1.064 457 Y CB 2.271 40.804 38.460 0.121 0.000 1.207 457 Y HN 0.348 nan 8.280 nan 0.000 0.452 458 V N 2.937 122.964 119.914 0.188 0.000 2.443 458 V HA 0.257 4.382 4.120 0.008 0.000 0.293 458 V C -0.390 175.778 176.094 0.125 0.000 1.021 458 V CA -1.509 60.859 62.300 0.112 0.000 0.848 458 V CB 1.156 33.011 31.823 0.052 0.000 0.998 458 V HN 0.972 nan 8.190 nan 0.000 0.424 459 N N 4.011 122.781 118.700 0.117 0.000 2.721 459 N HA -0.237 4.507 4.740 0.008 0.000 0.249 459 N C 1.159 176.773 175.510 0.175 0.000 1.072 459 N CA 0.867 53.995 53.050 0.129 0.000 0.710 459 N CB -0.798 37.718 38.487 0.049 0.000 0.993 459 N HN 1.399 nan 8.380 nan 0.000 0.547 460 G N -1.844 107.090 108.800 0.224 0.000 2.284 460 G HA2 -0.250 3.715 3.960 0.008 0.000 0.247 460 G HA3 -0.250 3.715 3.960 0.008 0.000 0.247 460 G C 0.230 175.378 174.900 0.413 0.000 1.012 460 G CA 0.399 45.672 45.100 0.288 0.000 0.618 460 G HN 1.030 nan 8.290 nan 0.000 0.521 461 A N 0.437 123.430 122.820 0.289 0.000 2.309 461 A HA 0.883 5.208 4.320 0.008 0.000 0.298 461 A C 0.656 178.331 177.584 0.150 0.000 1.165 461 A CA 0.880 53.045 52.037 0.212 0.000 0.821 461 A CB 0.933 19.998 19.000 0.108 0.000 1.102 461 A HN 2.055 nan 8.150 nan 0.000 0.500 462 A N 1.850 124.665 122.820 -0.010 0.000 2.454 462 A HA 0.440 4.765 4.320 0.008 0.000 0.260 462 A C 1.032 178.495 177.584 -0.203 0.000 1.106 462 A CA 0.283 52.080 52.037 -0.400 0.000 0.780 462 A CB -0.145 18.535 19.000 -0.533 0.000 1.044 462 A HN 1.920 nan 8.150 nan 0.000 0.498 463 V N -0.173 119.671 119.914 -0.117 0.000 3.523 463 V HA 0.312 4.436 4.120 0.008 0.000 0.255 463 V C 0.430 176.664 176.094 0.233 0.000 1.226 463 V CA -0.108 62.245 62.300 0.087 0.000 1.092 463 V CB -0.320 31.619 31.823 0.194 0.000 0.817 463 V HN 0.851 nan 8.190 nan 0.000 0.458 464 W N 1.551 122.770 121.300 -0.135 0.000 2.647 464 W HA 0.686 5.351 4.660 0.008 0.000 0.328 464 W C -1.471 174.936 176.519 -0.186 0.000 1.018 464 W CA -0.363 56.926 57.345 -0.092 0.000 1.245 464 W CB 1.892 31.321 29.460 -0.051 0.000 1.356 464 W HN 0.225 nan 8.180 nan 0.000 0.443 465 E N 4.052 123.913 120.200 -0.564 0.000 2.372 465 E HA 0.076 4.431 4.350 0.008 0.000 0.279 465 E C -0.792 175.446 176.600 -0.603 0.000 0.946 465 E CA -0.715 55.379 56.400 -0.509 0.000 0.769 465 E CB 1.967 31.452 29.700 -0.360 0.000 1.230 465 E HN 0.346 nan 8.360 nan 0.000 0.442 466 D N 2.832 122.943 120.400 -0.482 0.000 2.686 466 D HA -0.179 4.466 4.640 0.008 0.000 0.235 466 D C -0.420 175.601 176.300 -0.465 0.000 1.160 466 D CA 0.965 54.739 54.000 -0.377 0.000 0.645 466 D CB -0.545 40.088 40.800 -0.279 0.000 1.039 466 D HN 0.524 nan 8.370 nan 0.000 0.423 467 Q N -2.031 117.384 119.800 -0.642 0.000 2.434 467 Q HA -0.244 4.101 4.340 0.008 0.000 0.299 467 Q C -0.254 175.130 176.000 -1.027 0.000 1.286 467 Q CA 1.649 57.044 55.803 -0.679 0.000 0.872 467 Q CB -1.647 27.029 28.738 -0.103 0.000 1.193 467 Q HN 0.589 nan 8.270 nan 0.000 0.466 468 S N -0.874 113.876 115.700 -1.583 0.000 2.547 468 S HA 0.626 5.101 4.470 0.008 0.000 0.270 468 S C -1.325 172.913 174.600 -0.603 0.000 1.150 468 S CA -0.894 56.778 58.200 -0.880 0.000 0.850 468 S CB 1.059 64.025 63.200 -0.391 0.000 1.118 468 S HN 0.239 nan 8.310 nan 0.000 0.461 469 F N 3.648 123.509 119.950 -0.149 0.000 2.495 469 F HA 0.357 4.888 4.527 0.008 0.000 0.365 469 F C 1.745 177.486 175.800 -0.100 0.000 1.090 469 F CA 0.332 58.360 58.000 0.046 0.000 1.235 469 F CB 1.057 40.134 39.000 0.128 0.000 1.119 469 F HN 0.735 nan 8.300 nan 0.000 0.562 470 T N 1.582 115.782 114.554 -0.590 0.000 3.055 470 T HA 0.233 4.588 4.350 0.008 0.000 0.265 470 T C 1.489 175.653 174.700 -0.893 0.000 1.111 470 T CA 0.641 62.369 62.100 -0.621 0.000 1.118 470 T CB -0.492 68.131 68.868 -0.408 0.000 0.909 470 T HN 1.533 nan 8.240 nan 0.000 0.501 471 G N 0.606 108.263 108.800 -1.905 0.000 2.176 471 G HA2 -0.194 3.771 3.960 0.008 0.000 0.232 471 G HA3 -0.194 3.771 3.960 0.008 0.000 0.232 471 G C -0.036 174.341 174.900 -0.872 0.000 0.986 471 G CA -0.276 44.020 45.100 -1.340 0.000 0.643 471 G HN 0.568 nan 8.290 nan 0.000 0.522 472 Q N 0.988 120.374 119.800 -0.690 0.000 2.344 472 Q HA 0.314 4.658 4.340 0.008 0.000 0.253 472 Q C -0.391 175.564 176.000 -0.075 0.000 1.050 472 Q CA 0.070 55.726 55.803 -0.245 0.000 0.912 472 Q CB 0.206 28.869 28.738 -0.124 0.000 1.258 472 Q HN 0.667 nan 8.270 nan 0.000 0.443 473 H N 0.820 119.982 119.070 0.154 0.000 2.820 473 H HA 0.256 4.816 4.556 0.008 0.000 0.248 473 H C 0.763 176.135 175.328 0.073 0.000 1.714 473 H CA -0.088 56.052 56.048 0.154 0.000 1.334 473 H CB 0.478 30.303 29.762 0.106 0.000 1.693 473 H HN 0.694 nan 8.280 nan 0.000 0.548 474 A N 2.288 125.185 122.820 0.128 0.000 2.238 474 A HA 0.213 4.537 4.320 0.008 0.000 0.210 474 A C 1.684 179.289 177.584 0.036 0.000 1.179 474 A CA 0.275 52.358 52.037 0.076 0.000 0.827 474 A CB 0.009 19.052 19.000 0.072 0.000 0.856 474 A HN 0.625 nan 8.150 nan 0.000 0.488 475 G N -0.088 108.730 108.800 0.029 0.000 2.527 475 G HA2 0.472 4.437 3.960 0.008 0.000 0.248 475 G HA3 0.472 4.437 3.960 0.008 0.000 0.248 475 G C -0.087 174.782 174.900 -0.052 0.000 1.231 475 G CA -0.460 44.626 45.100 -0.025 0.000 0.838 475 G HN 0.480 nan 8.290 nan 0.000 0.570 476 R N -0.281 120.164 120.500 -0.091 0.000 2.795 476 R HA 0.434 4.779 4.340 0.008 0.000 0.275 476 R C -1.060 175.173 176.300 -0.113 0.000 0.981 476 R CA -0.937 55.100 56.100 -0.106 0.000 0.917 476 R CB 2.539 32.755 30.300 -0.139 0.000 1.202 476 R HN 0.333 nan 8.270 nan 0.000 0.469 477 V N 4.286 124.136 119.914 -0.108 0.000 2.455 477 V HA 0.180 4.305 4.120 0.008 0.000 0.273 477 V C 0.295 176.342 176.094 -0.078 0.000 1.045 477 V CA -0.090 62.150 62.300 -0.099 0.000 0.976 477 V CB 0.493 32.249 31.823 -0.112 0.000 0.993 477 V HN 0.458 nan 8.190 nan 0.000 0.475 478 L N 5.225 126.408 121.223 -0.066 0.000 2.399 478 L HA 0.541 4.886 4.340 0.008 0.000 0.265 478 L C 0.109 176.973 176.870 -0.011 0.000 1.089 478 L CA -0.439 54.370 54.840 -0.053 0.000 0.802 478 L CB 0.987 43.010 42.059 -0.062 0.000 1.180 478 L HN 0.619 nan 8.230 nan 0.000 0.454 479 N N -0.539 118.162 118.700 0.002 0.000 2.238 479 N HA 0.659 5.403 4.740 0.008 0.000 0.302 479 N C -0.484 175.049 175.510 0.039 0.000 1.072 479 N CA -0.695 52.371 53.050 0.027 0.000 0.792 479 N CB 1.717 40.220 38.487 0.027 0.000 1.425 479 N HN 0.618 nan 8.380 nan 0.000 0.478 480 R N 0.000 120.532 120.500 0.054 0.000 2.786 480 R HA 0.000 4.345 4.340 0.008 0.000 0.208 480 R CA 0.000 56.139 56.100 0.065 0.000 0.921 480 R CB 0.000 30.350 30.300 0.083 0.000 0.687 480 R HN 0.000 nan 8.270 nan 0.000 0.535