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 1wfc_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELX XTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFXXXXX TDDEMTGYVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.378 176.300 0.129 0.000 0.893 5 R CA 0.000 56.183 56.100 0.139 0.000 0.921 5 R CB 0.000 30.387 30.300 0.144 0.000 0.687 6 P HA 0.314 nan 4.420 nan 0.000 0.279 6 P C -0.789 176.593 177.300 0.137 0.000 1.282 6 P CA -0.351 62.762 63.100 0.022 0.000 0.788 6 P CB 0.673 32.270 31.700 -0.172 0.000 1.139 7 T N 0.244 114.833 114.554 0.057 0.000 2.909 7 T HA 0.448 4.797 4.350 -0.002 0.000 0.286 7 T C -0.393 174.371 174.700 0.107 0.000 1.002 7 T CA 0.175 62.369 62.100 0.157 0.000 1.074 7 T CB 0.121 69.038 68.868 0.082 0.000 0.984 7 T HN 0.167 nan 8.240 nan 0.000 0.495 8 F N 2.295 122.273 119.950 0.046 0.000 2.520 8 F HA 0.546 5.073 4.527 -0.001 0.000 0.322 8 F C -0.260 175.628 175.800 0.147 0.000 1.103 8 F CA -1.256 56.770 58.000 0.042 0.000 0.926 8 F CB 1.379 40.380 39.000 0.001 0.000 1.154 8 F HN 0.575 nan 8.300 nan 0.000 0.453 9 Y N 0.110 120.491 120.300 0.135 0.000 2.562 9 Y HA 0.862 5.411 4.550 -0.002 0.000 0.343 9 Y C -1.065 174.936 175.900 0.169 0.000 1.025 9 Y CA -1.974 56.202 58.100 0.128 0.000 1.082 9 Y CB 1.203 39.702 38.460 0.065 0.000 1.264 9 Y HN 0.507 nan 8.280 nan 0.000 0.478 10 R N 2.161 122.722 120.500 0.101 0.000 2.514 10 R HA 0.506 4.845 4.340 -0.002 0.000 0.301 10 R C -1.242 175.112 176.300 0.089 0.000 0.962 10 R CA -0.955 55.191 56.100 0.077 0.000 0.882 10 R CB 2.018 32.393 30.300 0.126 0.000 1.143 10 R HN 0.920 nan 8.270 nan 0.000 0.452 11 Q N 0.425 120.285 119.800 0.100 0.000 2.418 11 Q HA 0.308 4.647 4.340 -0.002 0.000 0.282 11 Q C -1.370 174.744 176.000 0.190 0.000 1.044 11 Q CA -1.046 54.839 55.803 0.137 0.000 0.813 11 Q CB 2.244 31.056 28.738 0.124 0.000 1.428 11 Q HN 0.525 nan 8.270 nan 0.000 0.402 12 E N 2.888 123.186 120.200 0.162 0.000 2.046 12 E HA 0.407 4.755 4.350 -0.002 0.000 0.279 12 E C -1.174 175.533 176.600 0.178 0.000 0.989 12 E CA -0.190 56.322 56.400 0.186 0.000 0.798 12 E CB 0.504 30.280 29.700 0.127 0.000 1.086 12 E HN 0.549 nan 8.360 nan 0.000 0.399 17 I N 1.401 122.023 120.570 0.086 0.000 2.342 17 I HA 0.375 4.544 4.170 -0.002 0.000 0.291 17 I C -0.832 175.387 176.117 0.170 0.000 1.010 17 I CA -0.144 61.254 61.300 0.164 0.000 1.308 17 I CB 0.660 38.724 38.000 0.106 0.000 1.400 17 I HN 0.488 nan 8.210 nan 0.000 0.488 18 W N 5.440 126.814 121.300 0.123 0.000 2.433 18 W HA 0.449 5.108 4.660 -0.001 0.000 0.315 18 W C 0.093 176.677 176.519 0.108 0.000 1.087 18 W CA -0.558 56.919 57.345 0.221 0.000 1.205 18 W CB 0.839 30.403 29.460 0.173 0.000 1.288 18 W HN 0.348 nan 8.180 nan 0.000 0.504 19 E N 2.975 123.381 120.200 0.343 0.000 2.145 19 E HA 0.481 4.830 4.350 -0.002 0.000 0.262 19 E C -1.077 175.616 176.600 0.155 0.000 0.883 19 E CA -0.536 55.991 56.400 0.212 0.000 0.748 19 E CB 0.979 30.831 29.700 0.253 0.000 1.140 19 E HN 0.360 nan 8.360 nan 0.000 0.417 20 V N 1.412 121.269 119.914 -0.094 0.000 3.001 20 V HA 0.718 4.837 4.120 -0.002 0.000 0.314 20 V C -2.743 172.901 176.094 -0.750 0.000 1.099 20 V CA -2.969 59.086 62.300 -0.408 0.000 0.989 20 V CB 1.556 33.278 31.823 -0.168 0.000 1.040 20 V HN 0.507 nan 8.190 nan 0.000 0.434 21 P HA 0.120 nan 4.420 nan 0.000 0.266 21 P C 0.619 177.748 177.300 -0.285 0.000 1.195 21 P CA 0.187 62.719 63.100 -0.947 0.000 0.768 21 P CB 0.304 31.409 31.700 -0.991 0.000 0.838 22 E N 4.264 124.406 120.200 -0.097 0.000 2.472 22 E HA -0.214 4.135 4.350 -0.002 0.000 0.200 22 E C 1.262 177.776 176.600 -0.145 0.000 1.046 22 E CA 0.395 56.807 56.400 0.020 0.000 0.871 22 E CB -0.425 29.219 29.700 -0.093 0.000 0.806 22 E HN 0.457 nan 8.360 nan 0.000 0.533 23 R N 0.401 120.701 120.500 -0.333 0.000 2.193 23 R HA -0.117 4.222 4.340 -0.002 0.000 0.229 23 R C -0.061 175.947 176.300 -0.487 0.000 1.110 23 R CA 0.752 56.571 56.100 -0.469 0.000 0.988 23 R CB -0.590 29.291 30.300 -0.698 0.000 0.871 23 R HN 0.135 nan 8.270 nan 0.000 0.458 24 Y N 2.228 122.495 120.300 -0.055 0.000 2.425 24 Y HA 0.296 4.845 4.550 -0.002 0.000 0.347 24 Y C 0.269 176.239 175.900 0.116 0.000 0.976 24 Y CA -0.620 57.475 58.100 -0.008 0.000 1.190 24 Y CB 0.923 39.368 38.460 -0.026 0.000 1.136 24 Y HN -0.002 nan 8.280 nan 0.000 0.517 25 Q N 1.709 121.651 119.800 0.235 0.000 2.416 25 Q HA 0.338 4.677 4.340 -0.002 0.000 0.279 25 Q C -0.221 175.910 176.000 0.218 0.000 1.101 25 Q CA -0.905 55.029 55.803 0.218 0.000 0.830 25 Q CB 1.747 30.574 28.738 0.149 0.000 1.402 25 Q HN 0.668 nan 8.270 nan 0.000 0.445 26 N N 0.519 119.316 118.700 0.162 0.000 2.727 26 N HA -0.191 4.548 4.740 -0.002 0.000 0.251 26 N C -1.023 174.528 175.510 0.068 0.000 1.040 26 N CA 0.346 53.458 53.050 0.103 0.000 0.712 26 N CB -1.082 37.459 38.487 0.091 0.000 0.912 26 N HN 0.365 nan 8.380 nan 0.000 0.545 27 L N 0.302 121.548 121.223 0.038 0.000 2.416 27 L HA 0.234 4.573 4.340 -0.002 0.000 0.272 27 L C 0.918 177.712 176.870 -0.127 0.000 1.161 27 L CA 0.838 55.625 54.840 -0.087 0.000 0.845 27 L CB 1.257 43.179 42.059 -0.228 0.000 1.119 27 L HN 0.185 nan 8.230 nan 0.000 0.464 28 S N 4.577 120.190 115.700 -0.144 0.000 2.707 28 S HA 0.542 5.011 4.470 -0.002 0.000 0.303 28 S C -2.653 171.857 174.600 -0.149 0.000 1.132 28 S CA -1.360 56.771 58.200 -0.114 0.000 1.046 28 S CB 1.271 64.440 63.200 -0.051 0.000 1.004 28 S HN 0.292 nan 8.310 nan 0.000 0.483 29 P HA 0.063 nan 4.420 nan 0.000 0.263 29 P C 0.544 177.813 177.300 -0.052 0.000 1.195 29 P CA 0.035 63.062 63.100 -0.120 0.000 0.762 29 P CB 0.668 32.327 31.700 -0.068 0.000 0.799 30 V N 0.422 120.320 119.914 -0.027 0.000 3.392 30 V HA 0.596 4.715 4.120 -0.002 0.000 0.285 30 V C 0.421 176.524 176.094 0.015 0.000 1.582 30 V CA 0.454 62.751 62.300 -0.005 0.000 1.034 30 V CB 0.398 32.218 31.823 -0.005 0.000 0.846 30 V HN 0.646 nan 8.190 nan 0.000 0.431 31 G N -1.105 107.718 108.800 0.038 0.000 2.646 31 G HA2 0.701 4.660 3.960 -0.002 0.000 0.291 31 G HA3 0.701 4.660 3.960 -0.002 0.000 0.291 31 G C -1.270 173.668 174.900 0.062 0.000 1.445 31 G CA 0.205 45.328 45.100 0.039 0.000 0.814 31 G HN 0.409 nan 8.290 nan 0.000 0.495 32 S N -2.102 113.616 115.700 0.030 0.000 2.663 32 S HA 0.900 5.369 4.470 -0.002 0.000 0.264 32 S C -0.204 174.375 174.600 -0.036 0.000 1.112 32 S CA 0.341 58.553 58.200 0.021 0.000 0.823 32 S CB 1.238 64.456 63.200 0.030 0.000 1.111 32 S HN 2.615 nan 8.310 nan 0.000 0.476 33 G N -0.094 108.667 108.800 -0.064 0.000 2.340 33 G HA2 0.550 4.509 3.960 -0.002 0.000 0.527 33 G HA3 0.550 4.509 3.960 -0.002 0.000 0.527 33 G C 0.388 175.198 174.900 -0.150 0.000 1.381 33 G CA 0.056 45.076 45.100 -0.133 0.000 1.001 33 G HN 1.516 nan 8.290 nan 0.000 0.626 34 A N -0.606 122.092 122.820 -0.204 0.000 2.194 34 A HA 0.034 4.353 4.320 -0.002 0.000 0.220 34 A C 1.792 179.388 177.584 0.020 0.000 1.162 34 A CA 2.582 54.541 52.037 -0.130 0.000 0.674 34 A CB -0.530 18.383 19.000 -0.144 0.000 0.789 34 A HN 0.886 nan 8.150 nan 0.000 0.470 35 Y N -0.814 119.404 120.300 -0.136 0.000 2.269 35 Y HA 0.347 4.895 4.550 -0.002 0.000 0.294 35 Y C 1.532 177.324 175.900 -0.181 0.000 1.120 35 Y CA 0.263 58.267 58.100 -0.159 0.000 1.159 35 Y CB -0.605 37.786 38.460 -0.116 0.000 1.024 35 Y HN 0.394 nan 8.280 nan 0.000 0.532 36 G N -1.336 107.473 108.800 0.014 0.000 2.358 36 G HA2 0.299 4.258 3.960 -0.002 0.000 0.301 36 G HA3 0.299 4.258 3.960 -0.002 0.000 0.301 36 G C -1.298 173.583 174.900 -0.031 0.000 1.539 36 G CA -0.859 44.191 45.100 -0.083 0.000 0.893 36 G HN -0.072 nan 8.290 nan 0.000 0.636 37 S N -1.424 114.249 115.700 -0.045 0.000 2.646 37 S HA 0.781 5.250 4.470 -0.002 0.000 0.276 37 S C -0.068 174.722 174.600 0.316 0.000 1.222 37 S CA -0.585 57.703 58.200 0.146 0.000 1.014 37 S CB 1.723 65.081 63.200 0.263 0.000 0.991 37 S HN 0.945 nan 8.310 nan 0.000 0.533 38 V N 1.416 121.532 119.914 0.337 0.000 2.577 38 V HA 0.393 4.512 4.120 -0.002 0.000 0.303 38 V C -0.499 175.676 176.094 0.135 0.000 1.042 38 V CA -0.721 61.749 62.300 0.282 0.000 0.872 38 V CB 1.426 33.325 31.823 0.126 0.000 0.998 38 V HN 0.986 nan 8.190 nan 0.000 0.423 39 C N 3.680 122.964 119.300 -0.026 0.000 2.435 39 C HA 0.859 5.318 4.460 -0.002 0.000 0.333 39 C C 0.862 175.784 174.990 -0.114 0.000 1.202 39 C CA -0.558 58.296 59.018 -0.273 0.000 1.830 39 C CB 1.270 28.576 27.740 -0.723 0.000 2.326 39 C HN 1.021 nan 8.230 nan 0.000 0.507 40 A N 2.274 125.044 122.820 -0.083 0.000 2.354 40 A HA 0.824 5.143 4.320 -0.002 0.000 0.269 40 A C -0.039 177.538 177.584 -0.011 0.000 1.109 40 A CA 0.116 52.142 52.037 -0.018 0.000 0.800 40 A CB 0.401 19.403 19.000 0.003 0.000 1.045 40 A HN 1.490 nan 8.150 nan 0.000 0.489 41 A N 0.787 123.639 122.820 0.054 0.000 2.602 41 A HA 0.681 5.000 4.320 -0.002 0.000 0.290 41 A C -1.454 176.270 177.584 0.234 0.000 1.114 41 A CA -0.468 51.641 52.037 0.120 0.000 0.683 41 A CB 0.822 19.879 19.000 0.095 0.000 1.281 41 A HN 1.343 nan 8.150 nan 0.000 0.416 42 F N 1.558 121.571 119.950 0.105 0.000 2.385 42 F HA 0.462 4.988 4.527 -0.002 0.000 0.360 42 F C -0.113 175.772 175.800 0.142 0.000 1.122 42 F CA -1.071 56.989 58.000 0.101 0.000 1.090 42 F CB 1.125 40.157 39.000 0.054 0.000 1.150 42 F HN 0.532 nan 8.300 nan 0.000 0.472 43 D N 4.357 124.452 120.400 -0.509 0.000 2.402 43 D HA 0.039 4.678 4.640 -0.002 0.000 0.235 43 D C 1.414 177.179 176.300 -0.892 0.000 1.226 43 D CA 0.281 54.004 54.000 -0.462 0.000 0.918 43 D CB 0.908 41.602 40.800 -0.176 0.000 1.043 43 D HN 0.714 nan 8.370 nan 0.000 0.506 44 T N 1.268 115.428 114.554 -0.656 0.000 2.803 44 T HA -0.246 4.102 4.350 -0.002 0.000 0.269 44 T C 1.684 176.200 174.700 -0.307 0.000 1.052 44 T CA 1.092 62.933 62.100 -0.431 0.000 1.136 44 T CB -0.014 68.769 68.868 -0.141 0.000 0.864 44 T HN 0.378 nan 8.240 nan 0.000 0.467 45 K N 1.336 121.547 120.400 -0.316 0.000 2.296 45 K HA -0.030 4.289 4.320 -0.002 0.000 0.200 45 K C 2.002 178.503 176.600 -0.166 0.000 1.048 45 K CA 1.425 57.584 56.287 -0.212 0.000 0.966 45 K CB -0.003 32.359 32.500 -0.229 0.000 0.754 45 K HN 0.626 nan 8.250 nan 0.000 0.466 46 T N -4.564 109.872 114.554 -0.197 0.000 3.010 46 T HA 0.226 4.575 4.350 -0.002 0.000 0.257 46 T C 1.208 175.851 174.700 -0.095 0.000 1.020 46 T CA 0.306 62.344 62.100 -0.103 0.000 0.938 46 T CB 0.730 69.566 68.868 -0.053 0.000 1.049 46 T HN 0.246 nan 8.240 nan 0.000 0.522 47 G N 1.724 110.382 108.800 -0.236 0.000 2.166 47 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.260 47 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.260 47 G C -0.026 174.880 174.900 0.009 0.000 0.986 47 G CA 0.447 45.476 45.100 -0.118 0.000 0.683 47 G HN 0.638 nan 8.290 nan 0.000 0.527 48 L N 0.241 121.411 121.223 -0.089 0.000 2.418 48 L HA 0.531 4.870 4.340 -0.002 0.000 0.265 48 L C 0.901 177.830 176.870 0.099 0.000 1.143 48 L CA -1.061 53.825 54.840 0.076 0.000 0.809 48 L CB 0.619 42.740 42.059 0.103 0.000 1.124 48 L HN -0.017 nan 8.230 nan 0.000 0.456 49 R N 2.236 122.869 120.500 0.222 0.000 2.221 49 R HA 0.456 4.795 4.340 -0.002 0.000 0.327 49 R C -0.639 175.764 176.300 0.172 0.000 1.033 49 R CA -0.351 55.896 56.100 0.245 0.000 0.887 49 R CB 1.081 31.511 30.300 0.217 0.000 1.057 49 R HN 0.488 nan 8.270 nan 0.000 0.455 50 V N -1.226 118.769 119.914 0.135 0.000 3.074 50 V HA 0.922 5.041 4.120 -0.002 0.000 0.314 50 V C -0.352 175.772 176.094 0.050 0.000 1.117 50 V CA -1.403 60.945 62.300 0.081 0.000 1.014 50 V CB 2.173 34.023 31.823 0.047 0.000 1.057 50 V HN 0.709 nan 8.190 nan 0.000 0.438 51 A N 1.758 124.594 122.820 0.027 0.000 2.288 51 A HA 0.824 5.143 4.320 -0.002 0.000 0.320 51 A C -0.593 176.993 177.584 0.002 0.000 1.217 51 A CA -0.621 51.430 52.037 0.022 0.000 0.840 51 A CB 1.189 20.212 19.000 0.038 0.000 1.179 51 A HN 1.303 nan 8.150 nan 0.000 0.504 52 V N 3.345 123.280 119.914 0.035 0.000 2.357 52 V HA 0.375 4.494 4.120 -0.002 0.000 0.284 52 V C 0.161 176.433 176.094 0.296 0.000 1.018 52 V CA -0.577 61.789 62.300 0.110 0.000 0.841 52 V CB 1.317 33.218 31.823 0.131 0.000 0.991 52 V HN 0.889 nan 8.190 nan 0.000 0.437 53 K N 4.560 125.056 120.400 0.160 0.000 2.235 53 K HA 0.451 4.770 4.320 -0.002 0.000 0.266 53 K C -0.398 176.129 176.600 -0.123 0.000 0.980 53 K CA -0.696 55.645 56.287 0.090 0.000 0.849 53 K CB 1.117 33.612 32.500 -0.008 0.000 1.098 53 K HN 0.635 nan 8.250 nan 0.000 0.445 54 K N 6.545 126.705 120.400 -0.401 0.000 2.264 54 K HA 0.217 4.536 4.320 -0.002 0.000 0.277 54 K C -0.471 175.759 176.600 -0.618 0.000 1.067 54 K CA -0.530 55.188 56.287 -0.948 0.000 0.900 54 K CB 0.543 32.043 32.500 -1.667 0.000 1.124 54 K HN 0.612 nan 8.250 nan 0.000 0.469 55 L N 2.999 123.904 121.223 -0.531 0.000 2.490 55 L HA 0.033 4.372 4.340 -0.002 0.000 0.274 55 L C 0.387 177.030 176.870 -0.378 0.000 1.201 55 L CA 0.004 54.614 54.840 -0.384 0.000 0.869 55 L CB 1.020 42.853 42.059 -0.377 0.000 1.123 55 L HN 0.657 nan 8.230 nan 0.000 0.484 56 S N 3.373 118.905 115.700 -0.280 0.000 2.505 56 S HA 0.174 4.643 4.470 -0.002 0.000 0.276 56 S C 0.465 174.903 174.600 -0.270 0.000 1.274 56 S CA -0.444 57.608 58.200 -0.246 0.000 1.053 56 S CB 0.353 63.453 63.200 -0.167 0.000 0.919 56 S HN 0.576 nan 8.310 nan 0.000 0.490 57 R N 1.384 121.735 120.500 -0.249 0.000 3.301 57 R HA -0.157 4.182 4.340 -0.002 0.000 0.249 57 R C -1.788 174.338 176.300 -0.289 0.000 0.964 57 R CA 0.499 56.471 56.100 -0.213 0.000 0.653 57 R CB -1.443 28.782 30.300 -0.123 0.000 1.043 57 R HN 0.566 nan 8.270 nan 0.000 0.454 58 P HA -0.191 nan 4.420 nan 0.000 0.215 58 P C 0.392 177.246 177.300 -0.743 0.000 1.153 58 P CA 1.576 64.228 63.100 -0.746 0.000 0.853 58 P CB 0.023 31.056 31.700 -1.111 0.000 0.788 59 F N -0.135 119.789 119.950 -0.044 0.000 2.963 59 F HA 0.374 4.900 4.527 -0.002 0.000 0.321 59 F C 2.097 177.912 175.800 0.025 0.000 1.234 59 F CA -0.516 57.490 58.000 0.011 0.000 1.296 59 F CB -0.528 38.462 39.000 -0.017 0.000 0.981 59 F HN -0.092 nan 8.300 nan 0.000 0.507 60 Q N 1.219 121.094 119.800 0.126 0.000 2.435 60 Q HA 0.013 4.352 4.340 -0.002 0.000 0.207 60 Q C 0.116 176.154 176.000 0.065 0.000 0.956 60 Q CA 0.665 56.538 55.803 0.118 0.000 0.917 60 Q CB 0.413 29.256 28.738 0.176 0.000 0.997 60 Q HN 0.500 nan 8.270 nan 0.000 0.497 61 S N -2.521 113.199 115.700 0.034 0.000 2.552 61 S HA 0.265 4.734 4.470 -0.002 0.000 0.272 61 S C 0.632 175.234 174.600 0.003 0.000 1.150 61 S CA -0.838 57.322 58.200 -0.068 0.000 0.849 61 S CB 0.157 63.160 63.200 -0.329 0.000 1.113 61 S HN 0.172 nan 8.310 nan 0.000 0.458 62 I N 1.441 122.041 120.570 0.049 0.000 2.113 62 I HA -0.286 3.883 4.170 -0.002 0.000 0.242 62 I C 2.262 178.368 176.117 -0.019 0.000 1.057 62 I CA 2.053 63.434 61.300 0.136 0.000 1.314 62 I CB -0.641 37.459 38.000 0.166 0.000 1.022 62 I HN 0.667 nan 8.210 nan 0.000 0.408 63 I N -0.012 120.505 120.570 -0.089 0.000 2.118 63 I HA -0.375 3.794 4.170 -0.002 0.000 0.241 63 I C 2.538 178.615 176.117 -0.067 0.000 1.070 63 I CA 1.939 63.163 61.300 -0.126 0.000 1.327 63 I CB -0.747 37.163 38.000 -0.149 0.000 1.034 63 I HN 0.302 nan 8.210 nan 0.000 0.405 64 H N 0.074 119.102 119.070 -0.070 0.000 2.357 64 H HA -0.096 4.459 4.556 -0.002 0.000 0.301 64 H C 2.384 177.647 175.328 -0.109 0.000 1.082 64 H CA 0.780 56.767 56.048 -0.102 0.000 1.342 64 H CB -0.023 29.682 29.762 -0.095 0.000 1.389 64 H HN 0.397 nan 8.280 nan 0.000 0.511 65 A N 1.423 124.310 122.820 0.112 0.000 1.883 65 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 65 A C 2.179 179.785 177.584 0.037 0.000 1.186 65 A CA 1.784 53.969 52.037 0.247 0.000 0.624 65 A CB -0.445 18.829 19.000 0.457 0.000 0.822 65 A HN 0.318 nan 8.150 nan 0.000 0.444 66 K N -0.647 119.520 120.400 -0.388 0.000 2.097 66 K HA -0.153 4.166 4.320 -0.002 0.000 0.206 66 K C 2.341 178.791 176.600 -0.250 0.000 1.049 66 K CA 1.375 57.199 56.287 -0.772 0.000 0.933 66 K CB -0.177 31.653 32.500 -1.116 0.000 0.717 66 K HN 0.440 nan 8.250 nan 0.000 0.442 67 R N 0.007 120.417 120.500 -0.150 0.000 2.073 67 R HA -0.115 4.224 4.340 -0.002 0.000 0.234 67 R C 2.001 178.243 176.300 -0.097 0.000 1.134 67 R CA 2.164 58.205 56.100 -0.098 0.000 0.952 67 R CB -0.404 29.843 30.300 -0.088 0.000 0.850 67 R HN 0.209 nan 8.270 nan 0.000 0.433 68 T N 0.216 114.712 114.554 -0.096 0.000 2.653 68 T HA -0.257 4.092 4.350 -0.002 0.000 0.268 68 T C 1.411 176.117 174.700 0.011 0.000 1.035 68 T CA 1.849 63.891 62.100 -0.097 0.000 1.154 68 T CB -0.583 68.171 68.868 -0.190 0.000 0.862 68 T HN 0.369 nan 8.240 nan 0.000 0.441 69 Y N 2.147 122.437 120.300 -0.017 0.000 2.128 69 Y HA -0.158 4.391 4.550 -0.001 0.000 0.284 69 Y C 2.712 178.518 175.900 -0.157 0.000 1.154 69 Y CA 1.629 59.706 58.100 -0.038 0.000 1.149 69 Y CB -0.349 38.106 38.460 -0.009 0.000 0.976 69 Y HN 0.011 nan 8.280 nan 0.000 0.505 70 R N 0.393 120.756 120.500 -0.227 0.000 2.073 70 R HA -0.214 4.125 4.340 -0.002 0.000 0.234 70 R C 2.365 178.579 176.300 -0.143 0.000 1.134 70 R CA 1.949 57.973 56.100 -0.127 0.000 0.952 70 R CB -0.495 29.887 30.300 0.137 0.000 0.850 70 R HN 0.554 nan 8.270 nan 0.000 0.433 71 E N 0.214 120.333 120.200 -0.136 0.000 2.051 71 E HA -0.225 4.124 4.350 -0.002 0.000 0.192 71 E C 2.045 178.553 176.600 -0.152 0.000 0.991 71 E CA 1.269 57.587 56.400 -0.137 0.000 0.799 71 E CB -0.106 29.507 29.700 -0.146 0.000 0.748 71 E HN 0.264 nan 8.360 nan 0.000 0.449 72 L N 1.442 122.569 121.223 -0.161 0.000 2.012 72 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 72 L C 2.333 179.113 176.870 -0.150 0.000 1.073 72 L CA 1.714 56.474 54.840 -0.133 0.000 0.748 72 L CB -0.508 41.502 42.059 -0.080 0.000 0.891 72 L HN 0.052 nan 8.230 nan 0.000 0.431 73 R N -0.473 119.849 120.500 -0.297 0.000 2.083 73 R HA -0.122 4.217 4.340 -0.002 0.000 0.237 73 R C 2.317 178.631 176.300 0.023 0.000 1.137 73 R CA 1.743 57.728 56.100 -0.192 0.000 0.951 73 R CB -1.067 28.968 30.300 -0.442 0.000 0.851 73 R HN 0.420 nan 8.270 nan 0.000 0.434 74 L N 0.451 121.624 121.223 -0.084 0.000 1.970 74 L HA -0.199 4.140 4.340 -0.002 0.000 0.212 74 L C 2.600 179.331 176.870 -0.231 0.000 1.071 74 L CA 1.317 55.984 54.840 -0.289 0.000 0.751 74 L CB -0.575 41.252 42.059 -0.388 0.000 0.889 74 L HN 0.138 nan 8.230 nan 0.000 0.432 75 L N -0.385 120.733 121.223 -0.174 0.000 2.042 75 L HA -0.261 4.078 4.340 -0.002 0.000 0.210 75 L C 2.566 179.431 176.870 -0.009 0.000 1.076 75 L CA 1.464 56.240 54.840 -0.108 0.000 0.749 75 L CB -0.449 41.562 42.059 -0.081 0.000 0.893 75 L HN 0.245 nan 8.230 nan 0.000 0.432 76 K N -1.296 119.131 120.400 0.045 0.000 2.360 76 K HA -0.215 4.104 4.320 -0.002 0.000 0.201 76 K C 1.866 178.550 176.600 0.139 0.000 1.046 76 K CA 0.916 57.289 56.287 0.143 0.000 0.945 76 K CB -0.143 32.462 32.500 0.176 0.000 0.750 76 K HN 0.319 nan 8.250 nan 0.000 0.464 77 H N -0.227 118.853 119.070 0.016 0.000 2.482 77 H HA 0.119 4.674 4.556 -0.002 0.000 0.286 77 H C 0.114 175.485 175.328 0.071 0.000 1.017 77 H CA 0.509 56.581 56.048 0.041 0.000 1.322 77 H CB 0.386 30.130 29.762 -0.030 0.000 1.426 77 H HN -0.101 nan 8.280 nan 0.000 0.546 78 M N 1.738 121.386 119.600 0.079 0.000 2.105 78 M HA 0.183 4.662 4.480 -0.002 0.000 0.350 78 M C -0.705 175.640 176.300 0.074 0.000 1.308 78 M CA 0.403 55.787 55.300 0.140 0.000 1.108 78 M CB 0.750 33.380 32.600 0.050 0.000 1.622 78 M HN 0.115 nan 8.290 nan 0.000 0.468 79 K N 3.154 123.598 120.400 0.073 0.000 2.646 79 K HA 0.358 4.677 4.320 -0.002 0.000 0.210 79 K C -0.955 175.506 176.600 -0.233 0.000 1.020 79 K CA -0.358 55.907 56.287 -0.036 0.000 1.040 79 K CB 1.262 33.771 32.500 0.015 0.000 1.253 79 K HN 0.577 nan 8.250 nan 0.000 0.532 80 H N 1.235 120.050 119.070 -0.426 0.000 3.123 80 H HA 0.074 4.629 4.556 -0.002 0.000 0.346 80 H C 0.052 175.220 175.328 -0.267 0.000 1.138 80 H CA -0.273 55.459 56.048 -0.526 0.000 1.273 80 H CB 1.500 30.568 29.762 -1.157 0.000 1.926 80 H HN 0.476 nan 8.280 nan 0.000 0.524 81 E N 2.366 122.313 120.200 -0.422 0.000 2.136 81 E HA -0.249 4.100 4.350 -0.002 0.000 0.202 81 E C 0.326 176.876 176.600 -0.084 0.000 1.019 81 E CA 2.089 58.350 56.400 -0.231 0.000 0.819 81 E CB 0.060 29.591 29.700 -0.282 0.000 0.739 81 E HN 0.521 nan 8.360 nan 0.000 0.458 82 N N -0.321 118.413 118.700 0.057 0.000 2.322 82 N HA 0.081 4.820 4.740 -0.002 0.000 0.216 82 N C -1.246 174.306 175.510 0.071 0.000 1.144 82 N CA -0.132 52.954 53.050 0.061 0.000 0.830 82 N CB 1.051 39.557 38.487 0.032 0.000 1.034 82 N HN -0.141 nan 8.380 nan 0.000 0.484 83 V N 0.875 120.843 119.914 0.089 0.000 2.709 83 V HA 0.291 4.410 4.120 -0.002 0.000 0.308 83 V C 0.056 176.227 176.094 0.128 0.000 1.062 83 V CA -1.177 61.198 62.300 0.124 0.000 0.901 83 V CB 2.599 34.495 31.823 0.121 0.000 1.003 83 V HN 0.140 nan 8.190 nan 0.000 0.425 84 I N 2.888 123.565 120.570 0.179 0.000 2.815 84 I HA 0.409 4.578 4.170 -0.002 0.000 0.291 84 I C 0.815 177.003 176.117 0.119 0.000 1.209 84 I CA 0.892 62.287 61.300 0.158 0.000 1.431 84 I CB 0.664 38.769 38.000 0.174 0.000 1.351 84 I HN 0.814 nan 8.210 nan 0.000 0.585 85 G N 6.548 115.405 108.800 0.095 0.000 2.685 85 G HA2 0.514 4.472 3.960 -0.002 0.000 0.298 85 G HA3 0.514 4.472 3.960 -0.002 0.000 0.298 85 G C -1.541 173.379 174.900 0.033 0.000 1.277 85 G CA -0.835 44.301 45.100 0.060 0.000 0.986 85 G HN 0.527 nan 8.290 nan 0.000 0.487 86 L N 0.685 121.937 121.223 0.048 0.000 2.281 86 L HA 0.417 4.756 4.340 -0.002 0.000 0.285 86 L C 1.052 177.959 176.870 0.062 0.000 1.074 86 L CA -0.267 54.579 54.840 0.011 0.000 0.817 86 L CB 0.855 42.919 42.059 0.009 0.000 1.168 86 L HN 0.516 nan 8.230 nan 0.000 0.434 87 L N 2.738 123.942 121.223 -0.032 0.000 2.179 87 L HA 0.195 4.534 4.340 -0.002 0.000 0.208 87 L C -0.013 176.931 176.870 0.123 0.000 1.096 87 L CA 0.558 55.416 54.840 0.031 0.000 0.779 87 L CB -0.062 41.948 42.059 -0.081 0.000 0.922 87 L HN 0.669 nan 8.230 nan 0.000 0.443 88 D N -1.967 118.334 120.400 -0.164 0.000 2.685 88 D HA 0.374 5.013 4.640 -0.002 0.000 0.236 88 D C -1.675 174.288 176.300 -0.562 0.000 1.233 88 D CA -0.200 53.599 54.000 -0.336 0.000 0.760 88 D CB 2.377 43.271 40.800 0.157 0.000 1.410 88 D HN -0.267 nan 8.370 nan 0.000 0.439 89 V N 2.893 122.415 119.914 -0.654 0.000 2.925 89 V HA 0.963 5.082 4.120 -0.002 0.000 0.311 89 V C -1.585 174.508 176.094 -0.003 0.000 1.104 89 V CA -0.439 61.650 62.300 -0.352 0.000 0.954 89 V CB 1.437 33.029 31.823 -0.384 0.000 1.022 89 V HN 0.574 nan 8.190 nan 0.000 0.427 90 F N 1.926 121.927 119.950 0.085 0.000 2.779 90 F HA 0.908 5.434 4.527 -0.002 0.000 0.316 90 F C -0.756 175.254 175.800 0.349 0.000 1.164 90 F CA -0.378 57.744 58.000 0.204 0.000 0.924 90 F CB 1.647 40.774 39.000 0.213 0.000 1.348 90 F HN 0.662 nan 8.300 nan 0.000 0.467 91 T N 0.640 115.587 114.554 0.654 0.000 2.956 91 T HA 0.474 4.823 4.350 -0.002 0.000 0.312 91 T C -2.560 172.366 174.700 0.377 0.000 1.151 91 T CA -1.688 60.762 62.100 0.584 0.000 1.024 91 T CB 2.005 71.242 68.868 0.615 0.000 1.140 91 T HN 0.580 nan 8.240 nan 0.000 0.473 92 P HA 0.205 nan 4.420 nan 0.000 0.239 92 P C 0.270 177.408 177.300 -0.270 0.000 1.184 92 P CA -0.002 62.720 63.100 -0.630 0.000 0.760 92 P CB -0.187 31.254 31.700 -0.430 0.000 0.884 93 A N 0.651 123.501 122.820 0.049 0.000 2.354 93 A HA 0.283 4.602 4.320 -0.002 0.000 0.269 93 A C 1.163 178.800 177.584 0.089 0.000 1.109 93 A CA -0.453 51.647 52.037 0.105 0.000 0.800 93 A CB 0.291 19.453 19.000 0.270 0.000 1.045 93 A HN -0.012 nan 8.150 nan 0.000 0.489 94 R N 0.448 120.975 120.500 0.046 0.000 2.334 94 R HA 0.138 4.477 4.340 -0.002 0.000 0.216 94 R C -0.053 176.301 176.300 0.090 0.000 0.905 94 R CA 0.855 56.990 56.100 0.058 0.000 1.064 94 R CB 0.130 30.441 30.300 0.018 0.000 1.046 94 R HN 0.830 nan 8.270 nan 0.000 0.508 95 S N -1.577 114.152 115.700 0.047 0.000 2.588 95 S HA 0.136 4.605 4.470 -0.002 0.000 0.269 95 S C 0.308 174.692 174.600 -0.360 0.000 1.157 95 S CA -0.913 57.270 58.200 -0.028 0.000 0.824 95 S CB 1.213 64.392 63.200 -0.035 0.000 1.126 95 S HN -0.024 nan 8.310 nan 0.000 0.464 96 L N 1.471 122.300 121.223 -0.656 0.000 2.051 96 L HA -0.094 4.245 4.340 -0.002 0.000 0.214 96 L C 2.114 178.774 176.870 -0.350 0.000 1.076 96 L CA 2.345 56.676 54.840 -0.849 0.000 0.758 96 L CB -1.189 40.584 42.059 -0.476 0.000 0.890 96 L HN 0.892 nan 8.230 nan 0.000 0.433 97 E N -0.357 119.725 120.200 -0.196 0.000 2.204 97 E HA -0.178 4.170 4.350 -0.002 0.000 0.194 97 E C 1.981 178.538 176.600 -0.072 0.000 0.989 97 E CA 1.358 57.693 56.400 -0.108 0.000 0.824 97 E CB -0.198 29.459 29.700 -0.071 0.000 0.756 97 E HN 0.632 nan 8.360 nan 0.000 0.477 98 E N -0.304 119.859 120.200 -0.062 0.000 2.478 98 E HA 0.003 4.352 4.350 -0.002 0.000 0.194 98 E C -0.187 176.447 176.600 0.057 0.000 1.045 98 E CA -0.328 56.068 56.400 -0.005 0.000 0.868 98 E CB 0.073 29.778 29.700 0.009 0.000 0.885 98 E HN 0.132 nan 8.360 nan 0.000 0.505 99 F N 1.322 121.162 119.950 -0.183 0.000 2.495 99 F HA 0.113 4.638 4.527 -0.002 0.000 0.365 99 F C 0.857 176.644 175.800 -0.021 0.000 1.090 99 F CA 0.295 58.222 58.000 -0.122 0.000 1.235 99 F CB 0.414 39.212 39.000 -0.337 0.000 1.119 99 F HN -0.172 nan 8.300 nan 0.000 0.562 100 N N 2.244 120.771 118.700 -0.288 0.000 2.182 100 N HA -0.023 4.716 4.740 -0.002 0.000 0.262 100 N C -1.048 174.274 175.510 -0.314 0.000 1.063 100 N CA -0.042 52.818 53.050 -0.316 0.000 0.787 100 N CB 0.562 38.982 38.487 -0.111 0.000 1.699 100 N HN 0.537 nan 8.380 nan 0.000 0.616 101 D N 1.672 121.999 120.400 -0.122 0.000 2.163 101 D HA 0.384 5.023 4.640 -0.002 0.000 0.248 101 D C -0.396 175.948 176.300 0.075 0.000 1.035 101 D CA -0.102 53.838 54.000 -0.099 0.000 0.872 101 D CB 3.089 43.876 40.800 -0.022 0.000 1.183 101 D HN -0.213 nan 8.370 nan 0.000 0.445 102 V N 2.468 122.314 119.914 -0.113 0.000 2.604 102 V HA 0.370 4.489 4.120 -0.002 0.000 0.305 102 V C -1.106 174.820 176.094 -0.279 0.000 1.043 102 V CA -0.771 61.534 62.300 0.008 0.000 0.888 102 V CB 1.388 33.215 31.823 0.007 0.000 0.995 102 V HN 0.411 nan 8.190 nan 0.000 0.429 103 Y N 4.020 124.067 120.300 -0.423 0.000 2.425 103 Y HA 0.754 5.303 4.550 -0.002 0.000 0.344 103 Y C -0.282 175.266 175.900 -0.587 0.000 0.969 103 Y CA -0.832 56.898 58.100 -0.617 0.000 1.052 103 Y CB 1.946 39.716 38.460 -1.150 0.000 1.215 103 Y HN 0.425 nan 8.280 nan 0.000 0.451 104 L N 3.596 124.682 121.223 -0.229 0.000 2.365 104 L HA 0.813 5.152 4.340 -0.002 0.000 0.273 104 L C -1.068 175.712 176.870 -0.150 0.000 1.000 104 L CA -1.141 53.576 54.840 -0.205 0.000 0.819 104 L CB 1.961 43.929 42.059 -0.152 0.000 1.284 104 L HN 0.291 nan 8.230 nan 0.000 0.418 105 V N 1.086 120.907 119.914 -0.156 0.000 2.487 105 V HA 0.713 4.832 4.120 -0.002 0.000 0.298 105 V C 0.057 176.089 176.094 -0.102 0.000 1.028 105 V CA -0.364 61.863 62.300 -0.121 0.000 0.860 105 V CB 1.872 33.622 31.823 -0.122 0.000 0.991 105 V HN 0.954 nan 8.190 nan 0.000 0.427 106 T N 0.142 114.650 114.554 -0.076 0.000 2.838 106 T HA 0.512 4.861 4.350 -0.002 0.000 0.292 106 T C -0.482 174.179 174.700 -0.066 0.000 1.113 106 T CA -0.841 61.209 62.100 -0.084 0.000 1.008 106 T CB 1.437 70.294 68.868 -0.018 0.000 1.259 106 T HN 0.543 nan 8.240 nan 0.000 0.520 107 H N 0.671 119.764 119.070 0.038 0.000 2.964 107 H HA 0.182 4.737 4.556 -0.002 0.000 0.328 107 H C 0.024 175.375 175.328 0.038 0.000 1.030 107 H CA -0.444 55.629 56.048 0.041 0.000 1.445 107 H CB 0.605 30.389 29.762 0.037 0.000 1.449 107 H HN 0.378 nan 8.280 nan 0.000 0.581 108 L N 4.701 126.026 121.223 0.170 0.000 2.534 108 L HA -0.036 4.303 4.340 -0.002 0.000 0.271 108 L C -0.062 176.866 176.870 0.097 0.000 1.178 108 L CA 0.349 55.255 54.840 0.109 0.000 0.907 108 L CB 0.014 42.134 42.059 0.101 0.000 1.164 108 L HN 0.472 nan 8.230 nan 0.000 0.482 109 M N 4.006 123.647 119.600 0.069 0.000 2.233 109 M HA 0.284 4.763 4.480 -0.002 0.000 0.355 109 M C 1.279 177.594 176.300 0.026 0.000 1.191 109 M CA -0.010 55.317 55.300 0.044 0.000 1.101 109 M CB 0.875 33.496 32.600 0.035 0.000 1.592 109 M HN 0.724 nan 8.290 nan 0.000 0.461 110 G N 2.477 111.285 108.800 0.013 0.000 2.575 110 G HA2 0.239 4.198 3.960 -0.002 0.000 0.215 110 G HA3 0.239 4.198 3.960 -0.002 0.000 0.215 110 G C 0.065 174.964 174.900 -0.001 0.000 1.262 110 G CA 0.936 46.039 45.100 0.005 0.000 0.807 110 G HN 0.838 nan 8.290 nan 0.000 0.567 111 A N -0.667 122.146 122.820 -0.011 0.000 2.612 111 A HA 0.575 4.894 4.320 -0.002 0.000 0.293 111 A C -1.430 176.137 177.584 -0.027 0.000 1.075 111 A CA -0.019 52.008 52.037 -0.016 0.000 0.680 111 A CB 1.083 20.074 19.000 -0.016 0.000 1.279 111 A HN 0.466 nan 8.150 nan 0.000 0.411 112 D N -0.074 120.308 120.400 -0.031 0.000 2.437 112 D HA 0.436 5.075 4.640 -0.002 0.000 0.259 112 D C 0.975 177.244 176.300 -0.052 0.000 1.118 112 D CA -0.643 53.329 54.000 -0.047 0.000 1.017 112 D CB 0.462 41.232 40.800 -0.049 0.000 1.120 112 D HN 0.331 nan 8.370 nan 0.000 0.541 113 L N 0.612 121.793 121.223 -0.070 0.000 2.012 113 L HA -0.168 4.171 4.340 -0.002 0.000 0.210 113 L C 1.540 178.384 176.870 -0.043 0.000 1.073 113 L CA 1.845 56.645 54.840 -0.067 0.000 0.748 113 L CB -1.167 40.836 42.059 -0.093 0.000 0.891 113 L HN 0.414 nan 8.230 nan 0.000 0.431 114 N N 0.293 118.970 118.700 -0.037 0.000 2.094 114 N HA -0.232 4.507 4.740 -0.002 0.000 0.191 114 N C 1.533 177.041 175.510 -0.004 0.000 1.023 114 N CA 2.042 55.087 53.050 -0.008 0.000 0.857 114 N CB -0.719 37.769 38.487 0.000 0.000 1.013 114 N HN 0.614 nan 8.380 nan 0.000 0.426 115 N N 0.435 119.127 118.700 -0.013 0.000 2.142 115 N HA -0.045 4.694 4.740 -0.002 0.000 0.186 115 N C 1.668 177.173 175.510 -0.010 0.000 1.023 115 N CA 0.548 53.593 53.050 -0.008 0.000 0.852 115 N CB -0.121 38.360 38.487 -0.011 0.000 0.998 115 N HN 0.049 nan 8.380 nan 0.000 0.424 116 I N 0.901 121.458 120.570 -0.021 0.000 2.087 116 I HA -0.280 3.889 4.170 -0.002 0.000 0.240 116 I C 2.183 178.293 176.117 -0.012 0.000 1.054 116 I CA 1.130 62.414 61.300 -0.027 0.000 1.311 116 I CB -0.625 37.346 38.000 -0.049 0.000 1.024 116 I HN -0.017 nan 8.210 nan 0.000 0.402 117 V N 0.633 120.544 119.914 -0.006 0.000 2.282 117 V HA -0.383 3.736 4.120 -0.002 0.000 0.249 117 V C 2.549 178.654 176.094 0.017 0.000 1.057 117 V CA 2.312 64.619 62.300 0.011 0.000 1.032 117 V CB -0.787 31.046 31.823 0.016 0.000 0.645 117 V HN 0.491 nan 8.190 nan 0.000 0.447 118 K N -0.659 119.751 120.400 0.016 0.000 2.113 118 K HA -0.238 4.081 4.320 -0.002 0.000 0.208 118 K C 1.832 178.442 176.600 0.017 0.000 1.047 118 K CA 2.216 58.514 56.287 0.019 0.000 0.928 118 K CB -0.303 32.208 32.500 0.017 0.000 0.716 118 K HN 0.581 nan 8.250 nan 0.000 0.446 119 C N 0.377 119.685 119.300 0.012 0.000 2.697 119 C HA 0.233 4.692 4.460 -0.002 0.000 0.267 119 C C 0.594 175.595 174.990 0.019 0.000 1.278 119 C CA -0.516 58.510 59.018 0.013 0.000 1.708 119 C CB -0.723 27.021 27.740 0.007 0.000 1.860 119 C HN 0.518 nan 8.230 nan 0.000 0.589 120 Q N 0.327 120.141 119.800 0.024 0.000 2.472 120 Q HA 0.281 4.620 4.340 -0.002 0.000 0.281 120 Q C -1.311 174.719 176.000 0.051 0.000 0.997 120 Q CA -0.500 55.326 55.803 0.038 0.000 0.828 120 Q CB 1.226 29.983 28.738 0.031 0.000 1.443 120 Q HN 0.280 nan 8.270 nan 0.000 0.390 121 K N 3.206 123.647 120.400 0.068 0.000 2.201 121 K HA 0.458 4.777 4.320 -0.002 0.000 0.278 121 K C -0.902 175.775 176.600 0.128 0.000 1.027 121 K CA -0.311 56.022 56.287 0.076 0.000 0.909 121 K CB 0.635 33.172 32.500 0.062 0.000 1.062 121 K HN 0.575 nan 8.250 nan 0.000 0.465 122 L N 2.128 123.435 121.223 0.139 0.000 2.416 122 L HA 0.447 4.786 4.340 -0.002 0.000 0.263 122 L C 0.420 177.399 176.870 0.181 0.000 1.065 122 L CA -0.785 54.205 54.840 0.250 0.000 0.798 122 L CB 1.733 43.904 42.059 0.187 0.000 1.267 122 L HN 0.809 nan 8.230 nan 0.000 0.467 123 T N -4.488 110.167 114.554 0.168 0.000 2.907 123 T HA 0.182 4.531 4.350 -0.002 0.000 0.292 123 T C 0.313 175.055 174.700 0.070 0.000 1.043 123 T CA -0.724 61.385 62.100 0.016 0.000 1.003 123 T CB 1.827 70.574 68.868 -0.203 0.000 1.084 123 T HN 0.583 nan 8.240 nan 0.000 0.483 124 D N 0.700 121.145 120.400 0.075 0.000 2.203 124 D HA -0.164 4.475 4.640 -0.002 0.000 0.199 124 D C 1.210 177.586 176.300 0.126 0.000 0.997 124 D CA 1.633 55.711 54.000 0.130 0.000 0.863 124 D CB -0.057 40.821 40.800 0.130 0.000 0.928 124 D HN 0.625 nan 8.370 nan 0.000 0.458 125 D N -1.422 119.013 120.400 0.057 0.000 2.097 125 D HA -0.105 4.533 4.640 -0.002 0.000 0.197 125 D C 1.868 178.288 176.300 0.201 0.000 0.984 125 D CA 0.962 55.015 54.000 0.088 0.000 0.826 125 D CB -0.459 40.338 40.800 -0.004 0.000 0.973 125 D HN 0.529 nan 8.370 nan 0.000 0.460 126 H N -0.374 118.782 119.070 0.143 0.000 2.319 126 H HA -0.078 4.477 4.556 -0.002 0.000 0.299 126 H C 2.176 177.600 175.328 0.159 0.000 1.092 126 H CA 0.891 57.036 56.048 0.163 0.000 1.302 126 H CB 0.129 29.960 29.762 0.115 0.000 1.373 126 H HN -0.044 nan 8.280 nan 0.000 0.497 127 V N 0.806 120.886 119.914 0.275 0.000 2.295 127 V HA -0.291 3.828 4.120 -0.002 0.000 0.246 127 V C 2.368 178.624 176.094 0.269 0.000 1.049 127 V CA 1.812 64.250 62.300 0.230 0.000 1.024 127 V CB -0.608 31.349 31.823 0.223 0.000 0.648 127 V HN 0.433 nan 8.190 nan 0.000 0.447 128 Q N -1.118 118.823 119.800 0.236 0.000 2.047 128 Q HA -0.294 4.045 4.340 -0.002 0.000 0.211 128 Q C 2.175 178.293 176.000 0.197 0.000 1.005 128 Q CA 2.653 58.541 55.803 0.142 0.000 0.866 128 Q CB -0.303 28.446 28.738 0.018 0.000 0.938 128 Q HN 0.606 nan 8.270 nan 0.000 0.414 129 F N 0.528 120.359 119.950 -0.197 0.000 2.102 129 F HA -0.158 4.368 4.527 -0.002 0.000 0.298 129 F C 1.783 177.474 175.800 -0.182 0.000 1.105 129 F CA 1.279 58.969 58.000 -0.516 0.000 1.239 129 F CB -0.406 38.397 39.000 -0.328 0.000 0.991 129 F HN 0.042 nan 8.300 nan 0.000 0.474 130 L N -0.472 120.696 121.223 -0.092 0.000 2.056 130 L HA -0.238 4.101 4.340 -0.002 0.000 0.207 130 L C 2.452 179.235 176.870 -0.146 0.000 1.078 130 L CA 0.702 55.423 54.840 -0.198 0.000 0.749 130 L CB -0.627 41.388 42.059 -0.072 0.000 0.901 130 L HN 0.098 nan 8.230 nan 0.000 0.433 131 I N -1.115 119.464 120.570 0.015 0.000 2.286 131 I HA -0.292 3.877 4.170 -0.002 0.000 0.245 131 I C 2.506 178.526 176.117 -0.162 0.000 1.104 131 I CA 1.385 62.706 61.300 0.035 0.000 1.397 131 I CB -1.168 37.010 38.000 0.296 0.000 1.072 131 I HN 0.242 nan 8.210 nan 0.000 0.417 132 Y N 2.493 122.538 120.300 -0.424 0.000 2.030 132 Y HA -0.367 4.182 4.550 -0.002 0.000 0.272 132 Y C 2.769 178.401 175.900 -0.447 0.000 1.185 132 Y CA 2.285 59.928 58.100 -0.761 0.000 1.120 132 Y CB -0.618 37.483 38.460 -0.598 0.000 0.955 132 Y HN 0.257 nan 8.280 nan 0.000 0.495 133 Q N -0.229 119.269 119.800 -0.504 0.000 2.096 133 Q HA -0.192 4.147 4.340 -0.002 0.000 0.204 133 Q C 2.372 178.141 176.000 -0.386 0.000 0.982 133 Q CA 2.173 57.682 55.803 -0.489 0.000 0.850 133 Q CB -0.285 28.177 28.738 -0.460 0.000 0.901 133 Q HN 0.601 nan 8.270 nan 0.000 0.422 134 I N 0.518 120.897 120.570 -0.318 0.000 2.142 134 I HA -0.309 3.860 4.170 -0.002 0.000 0.240 134 I C 2.163 178.120 176.117 -0.266 0.000 1.078 134 I CA 1.196 62.347 61.300 -0.248 0.000 1.343 134 I CB -0.286 37.597 38.000 -0.196 0.000 1.046 134 I HN 0.183 nan 8.210 nan 0.000 0.405 135 L N 0.074 121.114 121.223 -0.305 0.000 2.131 135 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 135 L C 2.757 179.445 176.870 -0.303 0.000 1.092 135 L CA 1.166 55.841 54.840 -0.274 0.000 0.759 135 L CB -0.572 41.327 42.059 -0.266 0.000 0.903 135 L HN 0.219 nan 8.230 nan 0.000 0.435 136 R N 0.241 120.480 120.500 -0.435 0.000 2.070 136 R HA -0.142 4.197 4.340 -0.002 0.000 0.233 136 R C 2.312 178.486 176.300 -0.210 0.000 1.137 136 R CA 1.546 57.449 56.100 -0.329 0.000 0.945 136 R CB -0.550 29.472 30.300 -0.463 0.000 0.845 136 R HN 0.389 nan 8.270 nan 0.000 0.430 137 G N 1.086 109.752 108.800 -0.223 0.000 2.446 137 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.217 137 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.217 137 G C 1.476 176.225 174.900 -0.252 0.000 1.168 137 G CA 0.753 45.668 45.100 -0.309 0.000 0.771 137 G HN 0.250 nan 8.290 nan 0.000 0.551 138 L N 0.149 121.223 121.223 -0.248 0.000 2.141 138 L HA -0.037 4.302 4.340 -0.002 0.000 0.209 138 L C 2.828 179.480 176.870 -0.364 0.000 1.094 138 L CA 1.293 55.911 54.840 -0.370 0.000 0.763 138 L CB -0.298 41.475 42.059 -0.475 0.000 0.908 138 L HN 0.245 nan 8.230 nan 0.000 0.437 139 K N -0.168 120.117 120.400 -0.192 0.000 2.032 139 K HA -0.280 4.038 4.320 -0.002 0.000 0.209 139 K C 2.267 178.856 176.600 -0.018 0.000 1.048 139 K CA 1.931 58.182 56.287 -0.059 0.000 0.927 139 K CB -0.317 32.179 32.500 -0.007 0.000 0.712 139 K HN 0.174 nan 8.250 nan 0.000 0.441 140 Y N 1.482 121.660 120.300 -0.204 0.000 2.049 140 Y HA -0.255 4.294 4.550 -0.002 0.000 0.277 140 Y C 2.036 177.884 175.900 -0.088 0.000 1.143 140 Y CA 2.012 60.003 58.100 -0.181 0.000 1.115 140 Y CB -0.401 37.756 38.460 -0.506 0.000 0.975 140 Y HN 0.016 nan 8.280 nan 0.000 0.487 141 I N -0.055 120.535 120.570 0.033 0.000 2.113 141 I HA -0.482 3.687 4.170 -0.002 0.000 0.242 141 I C 2.374 178.534 176.117 0.072 0.000 1.064 141 I CA 2.273 63.600 61.300 0.045 0.000 1.320 141 I CB -0.653 37.428 38.000 0.134 0.000 1.028 141 I HN 0.439 nan 8.210 nan 0.000 0.406 142 H N -0.378 118.693 119.070 0.002 0.000 2.423 142 H HA -0.121 4.434 4.556 -0.002 0.000 0.297 142 H C 2.498 177.813 175.328 -0.021 0.000 1.075 142 H CA 1.108 57.162 56.048 0.011 0.000 1.342 142 H CB 0.032 29.815 29.762 0.034 0.000 1.395 142 H HN 0.436 nan 8.280 nan 0.000 0.530 143 S N 0.840 116.574 115.700 0.057 0.000 2.399 143 S HA -0.101 4.368 4.470 -0.002 0.000 0.231 143 S C 2.065 176.649 174.600 -0.026 0.000 1.022 143 S CA 0.747 58.948 58.200 0.001 0.000 0.983 143 S CB -0.102 63.072 63.200 -0.043 0.000 0.803 143 S HN 0.404 nan 8.310 nan 0.000 0.480 144 A N 1.019 123.793 122.820 -0.076 0.000 2.327 144 A HA 0.253 4.572 4.320 -0.002 0.000 0.228 144 A C 0.348 177.944 177.584 0.021 0.000 1.275 144 A CA 0.099 52.114 52.037 -0.038 0.000 0.875 144 A CB -0.642 18.293 19.000 -0.108 0.000 0.925 144 A HN 0.340 nan 8.150 nan 0.000 0.493 145 D N -0.327 120.094 120.400 0.036 0.000 2.692 145 D HA -0.169 4.470 4.640 -0.002 0.000 0.233 145 D C -0.248 176.094 176.300 0.071 0.000 1.172 145 D CA 1.121 55.150 54.000 0.048 0.000 0.636 145 D CB -1.120 39.699 40.800 0.032 0.000 1.028 145 D HN 0.590 nan 8.370 nan 0.000 0.419 146 I N 0.293 120.908 120.570 0.074 0.000 2.437 146 I HA 0.369 4.538 4.170 -0.002 0.000 0.298 146 I C 0.914 177.152 176.117 0.201 0.000 0.984 146 I CA -0.830 60.515 61.300 0.075 0.000 1.214 146 I CB 1.473 39.430 38.000 -0.071 0.000 1.365 146 I HN -0.148 nan 8.210 nan 0.000 0.469 147 I N 4.613 125.310 120.570 0.212 0.000 2.433 147 I HA 0.183 4.352 4.170 -0.002 0.000 0.292 147 I C 0.934 177.238 176.117 0.312 0.000 1.001 147 I CA -0.519 60.945 61.300 0.273 0.000 1.119 147 I CB 1.646 39.806 38.000 0.266 0.000 1.289 147 I HN 0.652 nan 8.210 nan 0.000 0.438 148 H N 6.451 125.653 119.070 0.221 0.000 2.482 148 H HA 0.042 4.597 4.556 -0.002 0.000 0.286 148 H C 1.514 176.857 175.328 0.025 0.000 1.017 148 H CA 1.019 57.117 56.048 0.083 0.000 1.322 148 H CB 0.355 30.035 29.762 -0.136 0.000 1.426 148 H HN 0.670 nan 8.280 nan 0.000 0.546 149 R N 0.622 121.248 120.500 0.211 0.000 3.973 149 R HA -0.241 4.098 4.340 -0.002 0.000 0.322 149 R C -1.005 175.340 176.300 0.075 0.000 1.238 149 R CA 1.488 57.621 56.100 0.054 0.000 0.937 149 R CB -1.263 29.011 30.300 -0.044 0.000 1.340 149 R HN 0.430 nan 8.270 nan 0.000 0.552 150 D N -0.532 119.986 120.400 0.196 0.000 3.868 150 D HA 0.204 4.842 4.640 -0.002 0.000 0.283 150 D C -0.844 175.388 176.300 -0.114 0.000 1.439 150 D CA -0.317 53.747 54.000 0.107 0.000 0.760 150 D CB 0.236 41.130 40.800 0.157 0.000 1.335 150 D HN 0.208 nan 8.370 nan 0.000 0.737 151 L N 1.154 122.210 121.223 -0.278 0.000 2.349 151 L HA 0.519 4.858 4.340 -0.002 0.000 0.275 151 L C 0.253 176.909 176.870 -0.357 0.000 1.115 151 L CA 0.171 54.713 54.840 -0.496 0.000 0.820 151 L CB 0.928 42.749 42.059 -0.397 0.000 1.135 151 L HN -0.038 nan 8.230 nan 0.000 0.445 152 K N 3.198 123.327 120.400 -0.453 0.000 2.568 152 K HA 0.276 4.595 4.320 -0.002 0.000 0.273 152 K C -2.147 174.138 176.600 -0.526 0.000 0.951 152 K CA -1.470 54.422 56.287 -0.659 0.000 0.854 152 K CB 2.237 34.496 32.500 -0.402 0.000 1.424 152 K HN 0.059 nan 8.250 nan 0.000 0.427 153 P HA -0.209 nan 4.420 nan 0.000 0.218 153 P C 0.812 177.996 177.300 -0.193 0.000 1.146 153 P CA 1.361 64.289 63.100 -0.287 0.000 0.813 153 P CB 0.177 31.755 31.700 -0.203 0.000 0.778 154 S N -2.388 113.205 115.700 -0.177 0.000 2.555 154 S HA 0.009 4.477 4.470 -0.002 0.000 0.230 154 S C 1.319 175.856 174.600 -0.106 0.000 0.978 154 S CA 0.537 58.670 58.200 -0.110 0.000 0.934 154 S CB -0.799 62.352 63.200 -0.082 0.000 0.766 154 S HN 0.085 nan 8.310 nan 0.000 0.533 155 N N 1.020 119.628 118.700 -0.153 0.000 2.238 155 N HA 0.402 5.141 4.740 -0.002 0.000 0.222 155 N C -0.942 174.479 175.510 -0.149 0.000 1.133 155 N CA 0.067 53.035 53.050 -0.135 0.000 0.854 155 N CB 0.529 38.905 38.487 -0.184 0.000 1.041 155 N HN 0.434 nan 8.380 nan 0.000 0.510 156 L N 0.523 121.662 121.223 -0.139 0.000 2.406 156 L HA 0.672 5.011 4.340 -0.002 0.000 0.272 156 L C -0.561 176.250 176.870 -0.098 0.000 0.980 156 L CA -0.892 53.866 54.840 -0.137 0.000 0.831 156 L CB 2.064 44.025 42.059 -0.164 0.000 1.253 156 L HN -0.139 nan 8.230 nan 0.000 0.406 157 A N 3.691 126.465 122.820 -0.077 0.000 2.304 157 A HA 0.858 5.176 4.320 -0.002 0.000 0.323 157 A C -0.740 176.803 177.584 -0.069 0.000 1.195 157 A CA -0.503 51.500 52.037 -0.056 0.000 0.826 157 A CB 1.447 20.430 19.000 -0.028 0.000 1.184 157 A HN 0.394 nan 8.150 nan 0.000 0.496 158 V N 3.702 123.577 119.914 -0.065 0.000 2.588 158 V HA 0.368 4.487 4.120 -0.002 0.000 0.304 158 V C -0.353 175.710 176.094 -0.051 0.000 1.042 158 V CA -0.924 61.332 62.300 -0.074 0.000 0.877 158 V CB 1.660 33.432 31.823 -0.083 0.000 0.996 158 V HN 1.082 nan 8.190 nan 0.000 0.425 159 N N 2.230 120.904 118.700 -0.044 0.000 2.478 159 N HA 0.209 4.948 4.740 -0.002 0.000 0.275 159 N C 0.841 176.342 175.510 -0.015 0.000 1.221 159 N CA -0.750 52.284 53.050 -0.026 0.000 0.979 159 N CB 0.637 39.109 38.487 -0.025 0.000 1.202 159 N HN 0.664 nan 8.380 nan 0.000 0.564 160 E N -1.038 119.159 120.200 -0.005 0.000 2.284 160 E HA -0.238 4.111 4.350 -0.002 0.000 0.200 160 E C -0.377 176.234 176.600 0.018 0.000 1.008 160 E CA 1.210 57.611 56.400 0.003 0.000 0.829 160 E CB -0.070 29.635 29.700 0.008 0.000 0.744 160 E HN 0.544 nan 8.360 nan 0.000 0.491 161 D N -0.839 119.582 120.400 0.035 0.000 2.427 161 D HA 0.040 4.679 4.640 -0.002 0.000 0.224 161 D C 0.224 176.609 176.300 0.141 0.000 1.157 161 D CA -0.044 54.002 54.000 0.076 0.000 0.828 161 D CB 0.111 40.957 40.800 0.077 0.000 0.974 161 D HN 0.155 nan 8.370 nan 0.000 0.498 162 C N 1.773 121.122 119.300 0.081 0.000 4.358 162 C HA -0.192 4.267 4.460 -0.002 0.000 0.287 162 C C 0.529 175.550 174.990 0.052 0.000 1.414 162 C CA 0.419 59.490 59.018 0.090 0.000 1.949 162 C CB -2.116 25.771 27.740 0.244 0.000 1.274 162 C HN 0.371 nan 8.230 nan 0.000 0.793 163 E N -0.085 120.131 120.200 0.028 0.000 2.266 163 E HA 0.590 4.939 4.350 -0.002 0.000 0.277 163 E C -0.103 176.417 176.600 -0.134 0.000 1.018 163 E CA -0.250 56.104 56.400 -0.077 0.000 0.840 163 E CB 1.452 31.156 29.700 0.006 0.000 1.082 163 E HN 0.603 nan 8.360 nan 0.000 0.395 164 L N 1.932 123.035 121.223 -0.201 0.000 2.370 164 L HA 0.539 4.878 4.340 -0.002 0.000 0.266 164 L C -1.390 175.403 176.870 -0.129 0.000 1.002 164 L CA -0.665 54.073 54.840 -0.171 0.000 0.818 164 L CB 1.422 43.343 42.059 -0.230 0.000 1.325 164 L HN 0.392 nan 8.230 nan 0.000 0.418 165 K N 4.929 125.277 120.400 -0.088 0.000 2.397 165 K HA 0.505 4.824 4.320 -0.002 0.000 0.253 165 K C -1.138 175.433 176.600 -0.048 0.000 0.932 165 K CA -0.593 55.667 56.287 -0.044 0.000 0.795 165 K CB 2.358 34.858 32.500 0.000 0.000 1.159 165 K HN 0.514 nan 8.250 nan 0.000 0.424 166 I N 4.724 125.270 120.570 -0.040 0.000 2.556 166 I HA 0.062 4.231 4.170 -0.002 0.000 0.284 166 I C 0.067 176.187 176.117 0.005 0.000 1.114 166 I CA 0.106 61.364 61.300 -0.070 0.000 1.418 166 I CB 0.158 38.109 38.000 -0.081 0.000 1.394 166 I HN 0.308 nan 8.210 nan 0.000 0.552 167 L N 4.699 125.895 121.223 -0.044 0.000 2.260 167 L HA 0.572 4.911 4.340 -0.002 0.000 0.265 167 L C 0.620 177.469 176.870 -0.033 0.000 1.015 167 L CA -0.801 54.057 54.840 0.029 0.000 0.826 167 L CB 1.009 43.081 42.059 0.022 0.000 1.373 167 L HN 0.664 nan 8.230 nan 0.000 0.450 168 D N -0.448 119.992 120.400 0.066 0.000 4.543 168 D HA -0.299 4.339 4.640 -0.002 0.000 0.195 168 D C -0.391 175.933 176.300 0.041 0.000 0.625 168 D CA 2.665 56.695 54.000 0.051 0.000 1.383 168 D CB -0.328 40.487 40.800 0.024 0.000 0.867 168 D HN 0.384 nan 8.370 nan 0.000 0.458 176 D N 0.903 121.309 120.400 0.010 0.000 2.116 176 D HA -0.132 4.507 4.640 -0.002 0.000 0.193 176 D C 1.579 177.889 176.300 0.016 0.000 0.998 176 D CA 2.001 56.010 54.000 0.015 0.000 0.836 176 D CB -0.231 40.567 40.800 -0.002 0.000 0.951 176 D HN 0.834 nan 8.370 nan 0.000 0.449 177 D N 0.452 120.853 120.400 0.003 0.000 2.133 177 D HA -0.164 4.475 4.640 -0.002 0.000 0.195 177 D C 1.567 177.864 176.300 -0.004 0.000 0.997 177 D CA 1.080 55.081 54.000 0.001 0.000 0.840 177 D CB 0.046 40.843 40.800 -0.006 0.000 0.947 177 D HN 0.215 nan 8.370 nan 0.000 0.452 178 E N -1.040 119.152 120.200 -0.014 0.000 2.472 178 E HA -0.069 4.280 4.350 -0.002 0.000 0.200 178 E C 0.987 177.556 176.600 -0.052 0.000 1.046 178 E CA 0.333 56.711 56.400 -0.037 0.000 0.871 178 E CB 0.061 29.738 29.700 -0.039 0.000 0.806 178 E HN 0.427 nan 8.360 nan 0.000 0.533 179 M N 0.722 120.312 119.600 -0.017 0.000 2.685 179 M HA 0.059 4.538 4.480 -0.002 0.000 0.355 179 M C -0.491 175.850 176.300 0.068 0.000 1.197 179 M CA -0.021 55.263 55.300 -0.026 0.000 0.947 179 M CB 0.969 33.562 32.600 -0.011 0.000 1.346 179 M HN -0.115 nan 8.290 nan 0.000 0.516 180 T N -1.854 112.736 114.554 0.060 0.000 2.824 180 T HA 0.878 5.227 4.350 -0.002 0.000 0.280 180 T C 0.398 175.143 174.700 0.074 0.000 0.995 180 T CA -0.130 62.038 62.100 0.114 0.000 1.009 180 T CB 1.990 70.900 68.868 0.071 0.000 0.955 180 T HN 0.519 nan 8.240 nan 0.000 0.452 181 G N 1.031 109.906 108.800 0.126 0.000 2.526 181 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.250 181 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.250 181 G C -0.928 174.106 174.900 0.223 0.000 1.289 181 G CA -0.709 44.484 45.100 0.155 0.000 0.947 181 G HN 1.012 nan 8.290 nan 0.000 0.517 182 Y N 1.554 121.941 120.300 0.145 0.000 2.532 182 Y HA 0.441 4.990 4.550 -0.002 0.000 0.337 182 Y C 0.987 176.956 175.900 0.115 0.000 1.274 182 Y CA -0.000 58.291 58.100 0.319 0.000 1.817 182 Y CB -0.433 38.200 38.460 0.288 0.000 1.769 182 Y HN 1.031 nan 8.280 nan 0.000 0.447 183 V N 0.977 120.608 119.914 -0.472 0.000 2.588 183 V HA 0.715 4.834 4.120 -0.002 0.000 0.304 183 V C 0.737 175.707 176.094 -1.873 0.000 1.042 183 V CA -0.449 61.297 62.300 -0.924 0.000 0.877 183 V CB 1.062 32.617 31.823 -0.448 0.000 0.996 183 V HN 0.473 nan 8.190 nan 0.000 0.425 184 A N 2.889 124.659 122.820 -1.750 0.000 2.076 184 A HA -0.105 4.214 4.320 -0.002 0.000 0.220 184 A C 2.119 179.410 177.584 -0.489 0.000 1.160 184 A CA 2.411 53.746 52.037 -1.171 0.000 0.653 184 A CB -0.948 17.828 19.000 -0.373 0.000 0.801 184 A HN 1.516 nan 8.150 nan 0.000 0.455 185 T N -2.893 111.402 114.554 -0.431 0.000 2.897 185 T HA -0.149 4.200 4.350 -0.002 0.000 0.271 185 T C 1.735 176.320 174.700 -0.190 0.000 1.084 185 T CA 1.536 63.505 62.100 -0.217 0.000 1.123 185 T CB -0.179 68.576 68.868 -0.189 0.000 0.865 185 T HN 0.551 nan 8.240 nan 0.000 0.496 186 R N -1.556 118.740 120.500 -0.340 0.000 2.344 186 R HA 0.169 4.508 4.340 -0.002 0.000 0.209 186 R C 1.346 177.600 176.300 -0.077 0.000 0.886 186 R CA -0.208 55.756 56.100 -0.226 0.000 1.040 186 R CB 0.194 30.312 30.300 -0.304 0.000 1.114 186 R HN 0.362 nan 8.270 nan 0.000 0.547 187 W N 0.095 121.285 121.300 -0.184 0.000 2.525 187 W HA -0.075 4.584 4.660 -0.002 0.000 0.259 187 W C 0.605 176.917 176.519 -0.346 0.000 1.253 187 W CA 0.573 57.727 57.345 -0.318 0.000 1.262 187 W CB -0.448 28.679 29.460 -0.556 0.000 1.122 187 W HN 0.149 nan 8.180 nan 0.000 0.607 188 Y N -0.470 119.999 120.300 0.282 0.000 2.458 188 Y HA 0.235 4.784 4.550 -0.002 0.000 0.256 188 Y C 1.275 177.346 175.900 0.284 0.000 1.159 188 Y CA -0.318 57.944 58.100 0.270 0.000 1.261 188 Y CB -0.262 38.279 38.460 0.135 0.000 1.119 188 Y HN -0.438 nan 8.280 nan 0.000 0.524 189 R N 1.500 122.142 120.500 0.237 0.000 2.390 189 R HA 0.462 4.801 4.340 -0.002 0.000 0.291 189 R C 0.212 176.461 176.300 -0.085 0.000 1.070 189 R CA -0.241 55.901 56.100 0.070 0.000 1.014 189 R CB 0.870 31.124 30.300 -0.077 0.000 1.007 189 R HN 0.171 nan 8.270 nan 0.000 0.466 190 A N 5.790 128.470 122.820 -0.233 0.000 2.477 190 A HA 0.174 4.493 4.320 -0.002 0.000 0.246 190 A C -1.128 176.008 177.584 -0.747 0.000 1.078 190 A CA -1.115 50.459 52.037 -0.773 0.000 0.770 190 A CB 0.105 18.870 19.000 -0.391 0.000 1.011 190 A HN 0.488 nan 8.150 nan 0.000 0.494 191 P HA -0.282 nan 4.420 nan 0.000 0.215 191 P C 1.189 177.830 177.300 -1.099 0.000 1.157 191 P CA 1.866 64.352 63.100 -1.024 0.000 0.874 191 P CB -0.019 31.007 31.700 -1.122 0.000 0.790 192 E N 1.215 120.959 120.200 -0.760 0.000 2.130 192 E HA -0.191 4.157 4.350 -0.002 0.000 0.196 192 E C 2.144 178.582 176.600 -0.271 0.000 0.998 192 E CA 1.686 57.870 56.400 -0.360 0.000 0.806 192 E CB -1.209 28.514 29.700 0.038 0.000 0.738 192 E HN 0.423 nan 8.360 nan 0.000 0.459 193 I N -2.188 118.213 120.570 -0.281 0.000 2.703 193 I HA 0.062 4.231 4.170 -0.002 0.000 0.259 193 I C 2.932 178.909 176.117 -0.233 0.000 1.151 193 I CA 0.542 61.720 61.300 -0.204 0.000 1.470 193 I CB -0.452 37.384 38.000 -0.273 0.000 1.112 193 I HN -0.074 nan 8.210 nan 0.000 0.437 194 M N 1.438 120.842 119.600 -0.326 0.000 2.267 194 M HA -0.086 4.393 4.480 -0.002 0.000 0.263 194 M C 1.159 177.370 176.300 -0.148 0.000 1.063 194 M CA 1.928 57.073 55.300 -0.258 0.000 1.090 194 M CB 0.105 32.496 32.600 -0.348 0.000 1.392 194 M HN 0.353 nan 8.290 nan 0.000 0.422 195 L N -0.108 120.921 121.223 -0.322 0.000 3.069 195 L HA 0.240 4.579 4.340 -0.002 0.000 0.271 195 L C -0.031 176.779 176.870 -0.099 0.000 1.201 195 L CA -0.386 54.328 54.840 -0.211 0.000 1.015 195 L CB 0.153 42.007 42.059 -0.342 0.000 1.371 195 L HN 0.255 nan 8.230 nan 0.000 0.574 196 N N -0.194 118.460 118.700 -0.077 0.000 2.725 196 N HA -0.246 4.493 4.740 -0.002 0.000 0.251 196 N C 0.528 176.179 175.510 0.235 0.000 1.031 196 N CA 0.682 53.780 53.050 0.080 0.000 0.720 196 N CB -0.840 37.704 38.487 0.096 0.000 0.930 196 N HN 0.463 nan 8.380 nan 0.000 0.543 197 W N 0.025 121.349 121.300 0.041 0.000 2.363 197 W HA 0.027 4.686 4.660 -0.002 0.000 0.296 197 W C 1.767 178.304 176.519 0.030 0.000 1.212 197 W CA 0.994 58.354 57.345 0.026 0.000 1.260 197 W CB -0.235 29.223 29.460 -0.002 0.000 1.131 197 W HN 0.423 nan 8.180 nan 0.000 0.530 198 M N -2.855 116.930 119.600 0.308 0.000 3.012 198 M HA 0.283 4.762 4.480 -0.002 0.000 0.272 198 M C -1.143 175.338 176.300 0.302 0.000 1.187 198 M CA -0.934 54.472 55.300 0.178 0.000 0.813 198 M CB 1.600 34.264 32.600 0.107 0.000 1.626 198 M HN -0.340 nan 8.290 nan 0.000 0.507 199 H N 1.599 120.722 119.070 0.089 0.000 2.815 199 H HA 0.362 4.917 4.556 -0.002 0.000 0.350 199 H C -1.110 174.262 175.328 0.073 0.000 1.080 199 H CA 0.192 56.268 56.048 0.047 0.000 1.433 199 H CB -0.117 29.629 29.762 -0.027 0.000 1.432 199 H HN 0.620 nan 8.280 nan 0.000 0.592 200 Y N 1.131 121.510 120.300 0.132 0.000 2.458 200 Y HA 0.426 4.975 4.550 -0.002 0.000 0.322 200 Y C 0.306 176.237 175.900 0.051 0.000 1.259 200 Y CA -1.073 57.071 58.100 0.073 0.000 1.302 200 Y CB 0.991 39.475 38.460 0.040 0.000 1.314 200 Y HN 0.712 nan 8.280 nan 0.000 0.509 201 N N -0.267 118.578 118.700 0.242 0.000 3.479 201 N HA 0.067 4.806 4.740 -0.002 0.000 0.336 201 N C 0.272 175.882 175.510 0.166 0.000 1.623 201 N CA -0.256 52.858 53.050 0.107 0.000 0.759 201 N CB 0.590 39.091 38.487 0.024 0.000 2.016 201 N HN 0.932 nan 8.380 nan 0.000 0.637 202 Q N -0.600 119.195 119.800 -0.008 0.000 2.364 202 Q HA -0.096 4.242 4.340 -0.002 0.000 0.209 202 Q C 1.082 177.047 176.000 -0.058 0.000 0.977 202 Q CA 2.251 57.949 55.803 -0.174 0.000 0.885 202 Q CB -0.794 27.541 28.738 -0.671 0.000 0.941 202 Q HN 0.766 nan 8.270 nan 0.000 0.464 203 T N -1.800 112.780 114.554 0.043 0.000 2.881 203 T HA -0.090 4.259 4.350 -0.002 0.000 0.270 203 T C 1.886 176.701 174.700 0.191 0.000 1.068 203 T CA 0.865 63.039 62.100 0.124 0.000 1.131 203 T CB -0.635 68.307 68.868 0.124 0.000 0.871 203 T HN 0.134 nan 8.240 nan 0.000 0.479 204 V N 2.548 122.564 119.914 0.169 0.000 2.311 204 V HA -0.291 3.828 4.120 -0.002 0.000 0.256 204 V C 2.520 178.746 176.094 0.220 0.000 1.077 204 V CA 2.428 64.825 62.300 0.161 0.000 1.067 204 V CB -0.607 31.266 31.823 0.083 0.000 0.659 204 V HN 0.575 nan 8.190 nan 0.000 0.451 205 D N -0.778 119.757 120.400 0.224 0.000 2.194 205 D HA -0.059 4.580 4.640 -0.002 0.000 0.204 205 D C 2.081 178.499 176.300 0.198 0.000 0.964 205 D CA 0.835 54.964 54.000 0.215 0.000 0.846 205 D CB -0.046 40.930 40.800 0.293 0.000 0.962 205 D HN 0.328 nan 8.370 nan 0.000 0.490 206 I N 0.665 121.372 120.570 0.230 0.000 2.286 206 I HA -0.216 3.953 4.170 -0.002 0.000 0.248 206 I C 2.349 178.559 176.117 0.156 0.000 1.115 206 I CA 0.645 62.047 61.300 0.171 0.000 1.392 206 I CB -1.111 36.996 38.000 0.179 0.000 1.065 206 I HN 0.267 nan 8.210 nan 0.000 0.418 207 W N 2.242 123.603 121.300 0.101 0.000 2.333 207 W HA -0.255 4.404 4.660 -0.002 0.000 0.316 207 W C 2.576 179.175 176.519 0.133 0.000 1.215 207 W CA 2.079 59.495 57.345 0.119 0.000 1.278 207 W CB -0.354 29.167 29.460 0.101 0.000 1.154 207 W HN 0.122 nan 8.180 nan 0.000 0.486 208 S N 0.771 116.648 115.700 0.295 0.000 2.370 208 S HA -0.208 4.261 4.470 -0.002 0.000 0.226 208 S C 1.840 176.480 174.600 0.067 0.000 1.033 208 S CA 1.779 60.109 58.200 0.216 0.000 1.011 208 S CB -0.902 62.392 63.200 0.156 0.000 0.852 208 S HN 0.141 nan 8.310 nan 0.000 0.457 209 V N 1.838 121.761 119.914 0.015 0.000 2.343 209 V HA -0.162 3.957 4.120 -0.002 0.000 0.247 209 V C 2.666 178.723 176.094 -0.061 0.000 1.051 209 V CA 1.927 64.208 62.300 -0.031 0.000 1.036 209 V CB -1.591 30.220 31.823 -0.019 0.000 0.654 209 V HN 0.597 nan 8.190 nan 0.000 0.451 210 G N -1.020 107.707 108.800 -0.122 0.000 2.440 210 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.218 210 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.218 210 G C 1.733 176.507 174.900 -0.210 0.000 1.154 210 G CA 1.432 46.407 45.100 -0.208 0.000 0.767 210 G HN 0.549 nan 8.290 nan 0.000 0.552 211 C N 0.210 119.406 119.300 -0.174 0.000 2.429 211 C HA 0.079 4.538 4.460 -0.002 0.000 0.277 211 C C 2.829 177.854 174.990 0.059 0.000 1.262 211 C CA 0.411 59.394 59.018 -0.060 0.000 1.733 211 C CB -0.999 26.834 27.740 0.156 0.000 2.010 211 C HN 0.467 nan 8.230 nan 0.000 0.483 212 I N 0.350 120.976 120.570 0.093 0.000 2.202 212 I HA -0.276 3.893 4.170 -0.002 0.000 0.242 212 I C 2.682 178.791 176.117 -0.014 0.000 1.091 212 I CA 1.709 63.037 61.300 0.048 0.000 1.368 212 I CB -0.460 37.503 38.000 -0.062 0.000 1.058 212 I HN 0.374 nan 8.210 nan 0.000 0.410 213 M N 0.824 120.392 119.600 -0.054 0.000 2.065 213 M HA -0.274 4.205 4.480 -0.002 0.000 0.259 213 M C 2.509 178.727 176.300 -0.136 0.000 1.071 213 M CA 2.480 57.737 55.300 -0.072 0.000 1.109 213 M CB -0.229 32.318 32.600 -0.088 0.000 1.313 213 M HN 0.272 nan 8.290 nan 0.000 0.408 214 A N 0.029 122.706 122.820 -0.238 0.000 1.903 214 A HA -0.321 3.998 4.320 -0.002 0.000 0.219 214 A C 1.949 179.465 177.584 -0.114 0.000 1.191 214 A CA 2.446 54.297 52.037 -0.309 0.000 0.638 214 A CB -1.233 17.575 19.000 -0.321 0.000 0.823 214 A HN 0.774 nan 8.150 nan 0.000 0.451 215 E N -0.414 119.750 120.200 -0.060 0.000 2.110 215 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 215 E C 1.940 178.545 176.600 0.008 0.000 0.988 215 E CA 1.062 57.459 56.400 -0.006 0.000 0.804 215 E CB -0.203 29.533 29.700 0.060 0.000 0.745 215 E HN 0.665 nan 8.360 nan 0.000 0.458 216 L N 0.389 121.614 121.223 0.003 0.000 2.093 216 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 216 L C 2.493 179.378 176.870 0.025 0.000 1.085 216 L CA 0.725 55.577 54.840 0.021 0.000 0.755 216 L CB -0.284 41.794 42.059 0.031 0.000 0.904 216 L HN 0.252 nan 8.230 nan 0.000 0.435 217 L N -0.588 120.631 121.223 -0.006 0.000 2.141 217 L HA -0.146 4.193 4.340 -0.002 0.000 0.209 217 L C 2.554 179.445 176.870 0.034 0.000 1.094 217 L CA 1.771 56.613 54.840 0.003 0.000 0.763 217 L CB -0.607 41.408 42.059 -0.073 0.000 0.908 217 L HN 0.446 nan 8.230 nan 0.000 0.437 218 T N -5.067 109.510 114.554 0.038 0.000 3.014 218 T HA 0.235 4.584 4.350 -0.002 0.000 0.250 218 T C 1.478 176.195 174.700 0.027 0.000 1.060 218 T CA 0.459 62.590 62.100 0.051 0.000 1.040 218 T CB 0.707 69.619 68.868 0.073 0.000 0.971 218 T HN 0.373 nan 8.240 nan 0.000 0.497 219 G N 1.890 110.704 108.800 0.024 0.000 2.155 219 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.257 219 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.257 219 G C -0.012 174.892 174.900 0.007 0.000 0.983 219 G CA -0.084 45.029 45.100 0.021 0.000 0.676 219 G HN 0.654 nan 8.290 nan 0.000 0.528 220 R N -0.002 120.491 120.500 -0.011 0.000 2.673 220 R HA 0.500 4.839 4.340 -0.002 0.000 0.281 220 R C 0.079 176.328 176.300 -0.086 0.000 0.991 220 R CA -0.371 55.701 56.100 -0.047 0.000 0.896 220 R CB 0.862 31.124 30.300 -0.064 0.000 1.201 220 R HN 0.168 nan 8.270 nan 0.000 0.457 221 T N 2.824 117.292 114.554 -0.143 0.000 2.905 221 T HA -0.044 4.305 4.350 -0.002 0.000 0.299 221 T C 1.573 176.083 174.700 -0.317 0.000 1.024 221 T CA -0.110 61.841 62.100 -0.248 0.000 1.151 221 T CB 0.498 69.070 68.868 -0.495 0.000 0.987 221 T HN 0.362 nan 8.240 nan 0.000 0.535 222 L N 2.261 123.255 121.223 -0.382 0.000 2.072 222 L HA 0.274 4.613 4.340 -0.002 0.000 0.205 222 L C 0.222 176.628 176.870 -0.773 0.000 1.079 222 L CA 1.614 56.084 54.840 -0.616 0.000 0.752 222 L CB -0.193 41.393 42.059 -0.788 0.000 0.906 222 L HN 0.638 nan 8.230 nan 0.000 0.436 223 F N 1.241 121.052 119.950 -0.230 0.000 2.622 223 F HA 0.402 4.928 4.527 -0.002 0.000 0.338 223 F C -2.059 173.446 175.800 -0.492 0.000 1.334 223 F CA -2.583 55.285 58.000 -0.220 0.000 1.179 223 F CB 0.226 39.196 39.000 -0.049 0.000 1.471 223 F HN -0.005 nan 8.300 nan 0.000 0.576 224 P HA 0.085 nan 4.420 nan 0.000 0.231 224 P C 0.681 177.764 177.300 -0.360 0.000 1.756 224 P CA 0.298 62.727 63.100 -1.118 0.000 0.990 224 P CB 0.058 31.316 31.700 -0.738 0.000 1.973 225 G N 1.317 110.054 108.800 -0.104 0.000 2.432 225 G HA2 0.148 4.107 3.960 -0.002 0.000 0.239 225 G HA3 0.148 4.107 3.960 -0.002 0.000 0.239 225 G C 1.157 176.346 174.900 0.482 0.000 1.291 225 G CA -0.153 45.085 45.100 0.230 0.000 0.863 225 G HN 0.321 nan 8.290 nan 0.000 0.560 226 T N -1.354 113.426 114.554 0.376 0.000 3.088 226 T HA 0.186 4.534 4.350 -0.002 0.000 0.259 226 T C 0.335 175.211 174.700 0.294 0.000 1.122 226 T CA 0.778 63.119 62.100 0.402 0.000 1.095 226 T CB -0.223 68.754 68.868 0.182 0.000 0.930 226 T HN 0.765 nan 8.240 nan 0.000 0.508 227 D N -1.964 118.580 120.400 0.240 0.000 2.710 227 D HA 0.186 4.825 4.640 -0.002 0.000 0.276 227 D C 0.391 176.811 176.300 0.200 0.000 1.267 227 D CA -0.920 53.210 54.000 0.216 0.000 0.772 227 D CB 0.150 41.049 40.800 0.166 0.000 1.299 227 D HN -0.019 nan 8.370 nan 0.000 0.421 228 H N -0.441 118.655 119.070 0.044 0.000 2.357 228 H HA -0.130 4.425 4.556 -0.002 0.000 0.296 228 H C 1.311 176.651 175.328 0.020 0.000 1.108 228 H CA 1.482 57.535 56.048 0.008 0.000 1.273 228 H CB 0.126 29.868 29.762 -0.034 0.000 1.367 228 H HN 0.321 nan 8.280 nan 0.000 0.498 229 I N 0.658 121.324 120.570 0.160 0.000 2.406 229 I HA -0.155 4.014 4.170 -0.002 0.000 0.249 229 I C 2.261 178.459 176.117 0.135 0.000 1.122 229 I CA 0.954 62.338 61.300 0.139 0.000 1.431 229 I CB -0.935 37.115 38.000 0.085 0.000 1.087 229 I HN 0.196 nan 8.210 nan 0.000 0.424 230 D N 0.698 121.170 120.400 0.119 0.000 2.104 230 D HA -0.277 4.362 4.640 -0.002 0.000 0.194 230 D C 2.243 178.599 176.300 0.092 0.000 0.994 230 D CA 1.560 55.624 54.000 0.106 0.000 0.830 230 D CB 0.021 40.889 40.800 0.113 0.000 0.959 230 D HN 0.277 nan 8.370 nan 0.000 0.452 231 Q N -0.799 119.056 119.800 0.092 0.000 2.096 231 Q HA -0.170 4.169 4.340 -0.002 0.000 0.204 231 Q C 2.227 178.205 176.000 -0.037 0.000 0.982 231 Q CA 1.117 56.949 55.803 0.048 0.000 0.850 231 Q CB -0.244 28.524 28.738 0.049 0.000 0.901 231 Q HN 0.365 nan 8.270 nan 0.000 0.422 232 L N 1.124 122.338 121.223 -0.014 0.000 2.042 232 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 232 L C 1.905 178.783 176.870 0.014 0.000 1.076 232 L CA 1.918 56.746 54.840 -0.020 0.000 0.749 232 L CB -0.283 41.832 42.059 0.093 0.000 0.893 232 L HN 0.076 nan 8.230 nan 0.000 0.432 233 K N -0.800 119.636 120.400 0.060 0.000 2.026 233 K HA -0.156 4.163 4.320 -0.002 0.000 0.208 233 K C 2.063 178.691 176.600 0.046 0.000 1.048 233 K CA 1.759 58.082 56.287 0.060 0.000 0.929 233 K CB -0.361 32.184 32.500 0.075 0.000 0.713 233 K HN 0.336 nan 8.250 nan 0.000 0.439 234 L N 0.814 122.067 121.223 0.051 0.000 2.013 234 L HA -0.250 4.089 4.340 -0.002 0.000 0.212 234 L C 2.404 179.325 176.870 0.085 0.000 1.073 234 L CA 1.383 56.288 54.840 0.110 0.000 0.753 234 L CB -0.588 41.591 42.059 0.200 0.000 0.890 234 L HN 0.199 nan 8.230 nan 0.000 0.432 235 I N -0.272 120.168 120.570 -0.217 0.000 2.127 235 I HA -0.341 3.827 4.170 -0.002 0.000 0.241 235 I C 2.477 178.607 176.117 0.020 0.000 1.075 235 I CA 1.532 62.618 61.300 -0.357 0.000 1.334 235 I CB -0.287 37.431 38.000 -0.469 0.000 1.040 235 I HN 0.215 nan 8.210 nan 0.000 0.405 236 L N 0.014 121.258 121.223 0.035 0.000 2.141 236 L HA -0.190 4.149 4.340 -0.002 0.000 0.209 236 L C 2.742 179.665 176.870 0.088 0.000 1.094 236 L CA 1.053 55.943 54.840 0.083 0.000 0.763 236 L CB -0.572 41.526 42.059 0.065 0.000 0.908 236 L HN 0.236 nan 8.230 nan 0.000 0.437 237 R N 0.326 120.872 120.500 0.076 0.000 2.083 237 R HA -0.228 4.111 4.340 -0.002 0.000 0.237 237 R C 2.317 178.666 176.300 0.082 0.000 1.137 237 R CA 1.678 57.818 56.100 0.067 0.000 0.951 237 R CB -0.228 30.103 30.300 0.052 0.000 0.851 237 R HN 0.190 nan 8.270 nan 0.000 0.434 238 L N 0.362 121.661 121.223 0.127 0.000 2.005 238 L HA -0.092 4.246 4.340 -0.002 0.000 0.207 238 L C 2.005 178.997 176.870 0.203 0.000 1.072 238 L CA 1.734 56.638 54.840 0.106 0.000 0.744 238 L CB -0.180 41.979 42.059 0.166 0.000 0.895 238 L HN 0.198 nan 8.230 nan 0.000 0.433 239 V N -2.466 117.615 119.914 0.278 0.000 3.647 239 V HA 0.585 4.703 4.120 -0.002 0.000 0.279 239 V C 0.891 177.122 176.094 0.228 0.000 1.314 239 V CA 0.063 62.565 62.300 0.337 0.000 1.125 239 V CB -1.204 30.870 31.823 0.418 0.000 0.907 239 V HN 0.668 nan 8.190 nan 0.000 0.434 240 G N 0.995 109.893 108.800 0.163 0.000 2.692 240 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.686 240 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.686 240 G C -0.293 174.662 174.900 0.091 0.000 1.243 240 G CA -0.358 44.808 45.100 0.110 0.000 0.782 240 G HN 1.142 nan 8.290 nan 0.000 0.625 241 T N 0.383 114.967 114.554 0.050 0.000 2.828 241 T HA 0.616 4.965 4.350 -0.002 0.000 0.290 241 T C -2.109 172.595 174.700 0.006 0.000 1.019 241 T CA -0.851 61.263 62.100 0.023 0.000 1.031 241 T CB 1.130 69.989 68.868 -0.014 0.000 1.001 241 T HN 0.525 nan 8.240 nan 0.000 0.531 242 P HA 0.313 nan 4.420 nan 0.000 0.265 242 P C 0.476 177.737 177.300 -0.064 0.000 1.193 242 P CA -0.057 63.001 63.100 -0.071 0.000 0.765 242 P CB 0.162 31.746 31.700 -0.194 0.000 0.823 243 G N 1.278 110.053 108.800 -0.042 0.000 2.543 243 G HA2 0.392 4.351 3.960 -0.002 0.000 0.290 243 G HA3 0.392 4.351 3.960 -0.002 0.000 0.290 243 G C 1.061 175.926 174.900 -0.059 0.000 1.310 243 G CA -0.085 44.992 45.100 -0.039 0.000 1.025 243 G HN 0.455 nan 8.290 nan 0.000 0.502 244 A N -0.807 121.984 122.820 -0.049 0.000 1.940 244 A HA -0.050 4.269 4.320 -0.002 0.000 0.219 244 A C 2.050 179.600 177.584 -0.055 0.000 1.176 244 A CA 2.098 54.102 52.037 -0.055 0.000 0.631 244 A CB -0.539 18.437 19.000 -0.040 0.000 0.814 244 A HN 0.750 nan 8.150 nan 0.000 0.446 245 E N -0.821 119.355 120.200 -0.040 0.000 2.038 245 E HA -0.225 4.124 4.350 -0.002 0.000 0.195 245 E C 1.986 178.557 176.600 -0.047 0.000 1.000 245 E CA 1.417 57.796 56.400 -0.034 0.000 0.803 245 E CB -0.322 29.369 29.700 -0.016 0.000 0.750 245 E HN 0.512 nan 8.360 nan 0.000 0.448 246 L N 1.148 122.338 121.223 -0.055 0.000 2.056 246 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 246 L C 2.108 178.890 176.870 -0.147 0.000 1.078 246 L CA 1.369 56.162 54.840 -0.079 0.000 0.749 246 L CB -0.343 41.674 42.059 -0.070 0.000 0.901 246 L HN 0.121 nan 8.230 nan 0.000 0.433 247 L N -0.460 120.665 121.223 -0.163 0.000 2.013 247 L HA -0.309 4.029 4.340 -0.002 0.000 0.212 247 L C 2.613 179.393 176.870 -0.150 0.000 1.073 247 L CA 1.798 56.519 54.840 -0.198 0.000 0.753 247 L CB -0.600 41.364 42.059 -0.158 0.000 0.890 247 L HN 0.264 nan 8.230 nan 0.000 0.432 248 K N 0.086 120.425 120.400 -0.101 0.000 2.173 248 K HA -0.221 4.098 4.320 -0.002 0.000 0.207 248 K C 1.792 178.344 176.600 -0.080 0.000 1.046 248 K CA 1.461 57.701 56.287 -0.079 0.000 0.929 248 K CB -0.080 32.387 32.500 -0.056 0.000 0.720 248 K HN 0.385 nan 8.250 nan 0.000 0.453 249 K N 0.190 120.539 120.400 -0.086 0.000 2.426 249 K HA 0.118 4.437 4.320 -0.002 0.000 0.193 249 K C 0.317 176.870 176.600 -0.079 0.000 1.028 249 K CA 0.161 56.406 56.287 -0.069 0.000 1.047 249 K CB 0.320 32.796 32.500 -0.040 0.000 0.821 249 K HN 0.085 nan 8.250 nan 0.000 0.513 250 I N 1.739 122.230 120.570 -0.133 0.000 2.337 250 I HA -0.026 4.143 4.170 -0.002 0.000 0.291 250 I C 0.847 176.911 176.117 -0.088 0.000 1.046 250 I CA -0.037 61.179 61.300 -0.140 0.000 1.324 250 I CB 1.624 39.401 38.000 -0.370 0.000 1.409 250 I HN 0.032 nan 8.210 nan 0.000 0.494 251 S N 2.708 118.384 115.700 -0.041 0.000 2.489 251 S HA -0.063 4.406 4.470 -0.002 0.000 0.228 251 S C 0.979 175.574 174.600 -0.008 0.000 0.995 251 S CA 0.196 58.373 58.200 -0.038 0.000 0.934 251 S CB 0.035 63.200 63.200 -0.059 0.000 0.771 251 S HN 0.690 nan 8.310 nan 0.000 0.522 252 S N 1.574 117.286 115.700 0.021 0.000 2.448 252 S HA 0.160 4.629 4.470 -0.002 0.000 0.279 252 S C 1.039 175.645 174.600 0.011 0.000 1.195 252 S CA -0.540 57.683 58.200 0.038 0.000 1.051 252 S CB 0.730 63.984 63.200 0.090 0.000 0.948 252 S HN 0.458 nan 8.310 nan 0.000 0.493 253 E N 3.701 123.905 120.200 0.007 0.000 2.070 253 E HA -0.161 4.188 4.350 -0.002 0.000 0.197 253 E C 1.892 178.502 176.600 0.017 0.000 1.004 253 E CA 1.607 58.007 56.400 0.000 0.000 0.805 253 E CB -0.245 29.457 29.700 0.003 0.000 0.744 253 E HN 0.726 nan 8.360 nan 0.000 0.451 254 S N -0.519 115.204 115.700 0.038 0.000 2.356 254 S HA -0.177 4.292 4.470 -0.002 0.000 0.223 254 S C 1.988 176.647 174.600 0.099 0.000 1.032 254 S CA 1.325 59.561 58.200 0.060 0.000 1.005 254 S CB -0.346 62.885 63.200 0.052 0.000 0.867 254 S HN 0.449 nan 8.310 nan 0.000 0.449 255 A N 1.602 124.488 122.820 0.109 0.000 1.865 255 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 255 A C 2.188 179.801 177.584 0.047 0.000 1.191 255 A CA 1.903 54.038 52.037 0.164 0.000 0.623 255 A CB -0.888 18.236 19.000 0.206 0.000 0.826 255 A HN 0.589 nan 8.150 nan 0.000 0.444 256 R N -0.594 119.870 120.500 -0.060 0.000 2.112 256 R HA -0.201 4.138 4.340 -0.002 0.000 0.242 256 R C 2.179 178.440 176.300 -0.065 0.000 1.137 256 R CA 1.862 57.889 56.100 -0.123 0.000 0.944 256 R CB -0.361 29.874 30.300 -0.107 0.000 0.857 256 R HN 0.588 nan 8.270 nan 0.000 0.435 257 N N -0.411 118.286 118.700 -0.005 0.000 2.037 257 N HA -0.251 4.488 4.740 -0.002 0.000 0.196 257 N C 1.576 177.118 175.510 0.054 0.000 1.034 257 N CA 1.600 54.663 53.050 0.023 0.000 0.861 257 N CB -0.562 37.956 38.487 0.053 0.000 1.039 257 N HN 0.276 nan 8.380 nan 0.000 0.427 258 Y N 1.437 121.734 120.300 -0.004 0.000 2.114 258 Y HA -0.083 4.465 4.550 -0.002 0.000 0.284 258 Y C 2.337 178.242 175.900 0.009 0.000 1.143 258 Y CA 1.165 59.275 58.100 0.017 0.000 1.135 258 Y CB -0.720 37.771 38.460 0.052 0.000 0.980 258 Y HN -0.011 nan 8.280 nan 0.000 0.499 259 I N 0.408 120.848 120.570 -0.218 0.000 2.151 259 I HA -0.403 3.766 4.170 -0.002 0.000 0.243 259 I C 2.464 178.424 176.117 -0.261 0.000 1.080 259 I CA 1.707 62.826 61.300 -0.303 0.000 1.339 259 I CB -0.561 37.292 38.000 -0.245 0.000 1.039 259 I HN 0.295 nan 8.210 nan 0.000 0.409 260 Q N 0.184 119.879 119.800 -0.175 0.000 2.248 260 Q HA -0.201 4.138 4.340 -0.002 0.000 0.208 260 Q C 2.346 178.272 176.000 -0.122 0.000 0.984 260 Q CA 1.933 57.661 55.803 -0.125 0.000 0.875 260 Q CB -0.489 28.200 28.738 -0.083 0.000 0.910 260 Q HN 0.689 nan 8.270 nan 0.000 0.433 261 S N -0.739 114.866 115.700 -0.159 0.000 2.561 261 S HA 0.054 4.523 4.470 -0.002 0.000 0.225 261 S C 0.966 175.479 174.600 -0.144 0.000 0.977 261 S CA -0.074 58.056 58.200 -0.117 0.000 0.926 261 S CB -0.114 63.051 63.200 -0.059 0.000 0.769 261 S HN 0.153 nan 8.310 nan 0.000 0.533 262 L N 2.556 123.651 121.223 -0.213 0.000 2.312 262 L HA 0.347 4.685 4.340 -0.002 0.000 0.281 262 L C 0.060 176.873 176.870 -0.095 0.000 1.070 262 L CA -0.652 54.089 54.840 -0.166 0.000 0.805 262 L CB 1.056 42.978 42.059 -0.229 0.000 1.174 262 L HN 0.008 nan 8.230 nan 0.000 0.434 263 T N 2.543 117.063 114.554 -0.057 0.000 2.871 263 T HA 0.017 4.365 4.350 -0.002 0.000 0.296 263 T C 0.184 174.865 174.700 -0.031 0.000 0.998 263 T CA -0.193 61.886 62.100 -0.036 0.000 1.162 263 T CB 0.126 68.982 68.868 -0.020 0.000 0.947 263 T HN 0.486 nan 8.240 nan 0.000 0.536 264 Q N 2.710 122.494 119.800 -0.028 0.000 2.330 264 Q HA 0.302 4.641 4.340 -0.002 0.000 0.279 264 Q C -0.224 175.773 176.000 -0.004 0.000 1.024 264 Q CA 0.419 56.210 55.803 -0.019 0.000 0.900 264 Q CB 0.372 29.098 28.738 -0.019 0.000 1.221 264 Q HN 0.587 nan 8.270 nan 0.000 0.396 265 M N 3.866 123.471 119.600 0.007 0.000 2.464 265 M HA 0.511 4.990 4.480 -0.002 0.000 0.308 265 M C -2.362 173.958 176.300 0.033 0.000 1.127 265 M CA -2.176 53.136 55.300 0.019 0.000 0.913 265 M CB 2.111 34.726 32.600 0.025 0.000 1.689 265 M HN 0.413 nan 8.290 nan 0.000 0.445 266 P HA 0.194 nan 4.420 nan 0.000 0.278 266 P C -1.225 176.122 177.300 0.079 0.000 1.258 266 P CA -0.570 62.560 63.100 0.051 0.000 0.811 266 P CB 0.845 32.570 31.700 0.041 0.000 1.063 267 K N 1.550 122.012 120.400 0.103 0.000 2.489 267 K HA 0.068 4.387 4.320 -0.002 0.000 0.278 267 K C 0.475 177.170 176.600 0.159 0.000 1.000 267 K CA 0.151 56.535 56.287 0.162 0.000 1.012 267 K CB 0.049 32.649 32.500 0.167 0.000 0.903 267 K HN 0.427 nan 8.250 nan 0.000 0.485 268 M N 2.468 122.178 119.600 0.183 0.000 2.163 268 M HA 0.017 4.496 4.480 -0.002 0.000 0.305 268 M C 0.651 177.076 176.300 0.208 0.000 1.166 268 M CA -0.279 55.092 55.300 0.119 0.000 1.132 268 M CB 0.449 33.050 32.600 0.001 0.000 1.413 268 M HN 0.561 nan 8.290 nan 0.000 0.478 269 N N 0.842 119.617 118.700 0.125 0.000 2.401 269 N HA 0.056 4.795 4.740 -0.002 0.000 0.255 269 N C -0.120 175.518 175.510 0.213 0.000 1.110 269 N CA 0.196 53.344 53.050 0.163 0.000 0.949 269 N CB 0.409 38.943 38.487 0.077 0.000 1.110 269 N HN 0.436 nan 8.380 nan 0.000 0.490 270 F N 2.495 122.463 119.950 0.030 0.000 2.325 270 F HA 0.041 4.567 4.527 -0.002 0.000 0.299 270 F C 2.239 178.083 175.800 0.073 0.000 1.090 270 F CA 0.701 58.743 58.000 0.071 0.000 1.392 270 F CB -0.491 38.628 39.000 0.198 0.000 1.053 270 F HN 0.686 nan 8.300 nan 0.000 0.521 271 A N 0.016 122.974 122.820 0.230 0.000 2.015 271 A HA -0.181 4.138 4.320 -0.002 0.000 0.219 271 A C 1.797 179.414 177.584 0.055 0.000 1.163 271 A CA 1.799 53.920 52.037 0.139 0.000 0.646 271 A CB -0.873 18.185 19.000 0.097 0.000 0.806 271 A HN 0.466 nan 8.150 nan 0.000 0.448 272 N N -0.905 117.800 118.700 0.008 0.000 2.422 272 N HA 0.084 4.823 4.740 -0.002 0.000 0.181 272 N C 1.137 176.557 175.510 -0.151 0.000 1.080 272 N CA 0.645 53.665 53.050 -0.050 0.000 0.893 272 N CB 0.400 38.862 38.487 -0.043 0.000 0.973 272 N HN 0.254 nan 8.380 nan 0.000 0.456 273 V N -0.159 119.589 119.914 -0.277 0.000 2.500 273 V HA 0.020 4.139 4.120 -0.002 0.000 0.243 273 V C 0.079 175.745 176.094 -0.714 0.000 1.039 273 V CA 1.049 62.989 62.300 -0.601 0.000 1.053 273 V CB -0.222 31.015 31.823 -0.976 0.000 0.695 273 V HN 0.165 nan 8.190 nan 0.000 0.463 274 F N 0.946 120.847 119.950 -0.082 0.000 2.508 274 F HA 0.452 4.978 4.527 -0.002 0.000 0.329 274 F C 0.484 176.264 175.800 -0.033 0.000 1.198 274 F CA -0.906 57.056 58.000 -0.064 0.000 1.268 274 F CB -0.669 38.302 39.000 -0.049 0.000 1.584 274 F HN -0.030 nan 8.300 nan 0.000 0.570 275 I N 1.600 122.186 120.570 0.026 0.000 2.752 275 I HA 0.047 4.216 4.170 -0.002 0.000 0.289 275 I C 1.467 177.615 176.117 0.051 0.000 1.197 275 I CA 0.823 62.139 61.300 0.026 0.000 1.432 275 I CB 0.053 38.046 38.000 -0.011 0.000 1.359 275 I HN 0.776 nan 8.210 nan 0.000 0.571 276 G N 4.305 113.135 108.800 0.049 0.000 2.184 276 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.264 276 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.264 276 G C 0.444 175.378 174.900 0.056 0.000 0.975 276 G CA 0.141 45.268 45.100 0.045 0.000 0.642 276 G HN 0.983 nan 8.290 nan 0.000 0.536 277 A N -0.188 122.679 122.820 0.077 0.000 2.346 277 A HA 0.565 4.884 4.320 -0.002 0.000 0.252 277 A C 0.781 178.389 177.584 0.041 0.000 1.089 277 A CA 0.392 52.465 52.037 0.059 0.000 0.797 277 A CB 0.231 19.267 19.000 0.060 0.000 1.047 277 A HN 0.877 nan 8.150 nan 0.000 0.494 278 N N 1.314 120.032 118.700 0.031 0.000 2.447 278 N HA 0.045 4.784 4.740 -0.002 0.000 0.263 278 N C -1.561 173.947 175.510 -0.004 0.000 1.226 278 N CA -1.609 51.465 53.050 0.041 0.000 0.906 278 N CB 0.804 39.362 38.487 0.119 0.000 1.060 278 N HN 0.227 nan 8.380 nan 0.000 0.468 279 P HA -0.163 nan 4.420 nan 0.000 0.218 279 P C 1.536 178.824 177.300 -0.019 0.000 1.146 279 P CA 1.117 64.221 63.100 0.006 0.000 0.813 279 P CB 0.338 32.051 31.700 0.021 0.000 0.778 280 L N -1.098 120.120 121.223 -0.007 0.000 2.141 280 L HA -0.093 4.246 4.340 -0.002 0.000 0.209 280 L C 2.639 179.352 176.870 -0.261 0.000 1.094 280 L CA 1.247 56.099 54.840 0.020 0.000 0.763 280 L CB -0.903 41.253 42.059 0.163 0.000 0.908 280 L HN -0.042 nan 8.230 nan 0.000 0.437 281 A N -0.304 122.176 122.820 -0.566 0.000 1.872 281 A HA -0.114 4.205 4.320 -0.002 0.000 0.214 281 A C 2.307 179.615 177.584 -0.459 0.000 1.187 281 A CA 1.382 52.882 52.037 -0.895 0.000 0.614 281 A CB -0.720 17.842 19.000 -0.730 0.000 0.826 281 A HN 0.140 nan 8.150 nan 0.000 0.442 282 V N 0.700 120.478 119.914 -0.228 0.000 2.255 282 V HA -0.330 3.789 4.120 -0.002 0.000 0.247 282 V C 2.345 178.382 176.094 -0.095 0.000 1.051 282 V CA 2.661 64.923 62.300 -0.062 0.000 1.018 282 V CB -0.966 30.904 31.823 0.078 0.000 0.641 282 V HN 0.753 nan 8.190 nan 0.000 0.445 283 D N -0.479 119.865 120.400 -0.092 0.000 2.133 283 D HA -0.220 4.419 4.640 -0.002 0.000 0.195 283 D C 1.966 178.150 176.300 -0.193 0.000 0.997 283 D CA 1.473 55.425 54.000 -0.080 0.000 0.840 283 D CB -0.129 40.705 40.800 0.056 0.000 0.947 283 D HN 0.282 nan 8.370 nan 0.000 0.452 284 L N 0.177 121.173 121.223 -0.380 0.000 2.017 284 L HA -0.056 4.283 4.340 -0.002 0.000 0.208 284 L C 2.131 178.801 176.870 -0.334 0.000 1.073 284 L CA 1.432 55.928 54.840 -0.574 0.000 0.745 284 L CB -0.626 40.966 42.059 -0.778 0.000 0.894 284 L HN 0.218 nan 8.230 nan 0.000 0.432 285 L N -0.483 120.562 121.223 -0.297 0.000 2.013 285 L HA -0.295 4.044 4.340 -0.002 0.000 0.212 285 L C 2.517 179.290 176.870 -0.161 0.000 1.073 285 L CA 1.927 56.655 54.840 -0.186 0.000 0.753 285 L CB -0.727 41.236 42.059 -0.160 0.000 0.890 285 L HN 0.384 nan 8.230 nan 0.000 0.432 286 E N -0.260 119.715 120.200 -0.374 0.000 2.209 286 E HA -0.205 4.144 4.350 -0.002 0.000 0.196 286 E C 2.007 178.442 176.600 -0.274 0.000 0.993 286 E CA 0.784 56.815 56.400 -0.615 0.000 0.819 286 E CB 0.015 29.302 29.700 -0.689 0.000 0.745 286 E HN 0.420 nan 8.360 nan 0.000 0.477 287 K N 0.084 120.374 120.400 -0.185 0.000 2.243 287 K HA 0.064 4.383 4.320 -0.002 0.000 0.201 287 K C 1.973 178.552 176.600 -0.035 0.000 1.051 287 K CA 0.696 56.930 56.287 -0.088 0.000 0.970 287 K CB 0.010 32.464 32.500 -0.078 0.000 0.755 287 K HN 0.239 nan 8.250 nan 0.000 0.465 288 M N 0.384 119.945 119.600 -0.065 0.000 2.216 288 M HA 0.016 4.495 4.480 -0.002 0.000 0.264 288 M C 1.037 177.333 176.300 -0.007 0.000 1.080 288 M CA 1.000 56.285 55.300 -0.026 0.000 1.153 288 M CB -0.090 32.462 32.600 -0.080 0.000 1.356 288 M HN -0.091 nan 8.290 nan 0.000 0.432 289 L N 1.918 123.101 121.223 -0.067 0.000 2.583 289 L HA 0.196 4.535 4.340 -0.002 0.000 0.239 289 L C -0.801 176.199 176.870 0.216 0.000 1.347 289 L CA -0.624 54.137 54.840 -0.133 0.000 1.246 289 L CB -0.398 41.609 42.059 -0.088 0.000 1.496 289 L HN -0.047 nan 8.230 nan 0.000 0.413 290 V N 1.133 121.253 119.914 0.342 0.000 2.427 290 V HA 0.089 4.208 4.120 -0.002 0.000 0.286 290 V C 1.014 177.390 176.094 0.469 0.000 1.034 290 V CA -0.541 61.958 62.300 0.332 0.000 0.893 290 V CB 2.312 34.254 31.823 0.198 0.000 0.982 290 V HN 0.403 nan 8.190 nan 0.000 0.452 291 L N 2.750 124.204 121.223 0.384 0.000 2.042 291 L HA -0.010 4.329 4.340 -0.002 0.000 0.210 291 L C 1.230 178.223 176.870 0.205 0.000 1.076 291 L CA 1.733 56.744 54.840 0.285 0.000 0.749 291 L CB -0.271 41.928 42.059 0.234 0.000 0.893 291 L HN 0.783 nan 8.230 nan 0.000 0.432 292 D N -1.338 119.167 120.400 0.175 0.000 2.336 292 D HA 0.034 4.673 4.640 -0.002 0.000 0.249 292 D C 1.412 177.799 176.300 0.146 0.000 1.213 292 D CA 0.699 54.780 54.000 0.134 0.000 0.870 292 D CB 1.219 42.073 40.800 0.090 0.000 1.076 292 D HN 0.352 nan 8.370 nan 0.000 0.483 293 S N 3.056 118.841 115.700 0.142 0.000 2.387 293 S HA -0.240 4.229 4.470 -0.002 0.000 0.230 293 S C 1.293 175.965 174.600 0.120 0.000 1.035 293 S CA 0.911 59.198 58.200 0.146 0.000 1.014 293 S CB -0.113 63.166 63.200 0.131 0.000 0.836 293 S HN 0.478 nan 8.310 nan 0.000 0.466 294 D N 1.907 122.363 120.400 0.094 0.000 2.271 294 D HA -0.067 4.572 4.640 -0.002 0.000 0.207 294 D C 1.508 177.853 176.300 0.076 0.000 0.983 294 D CA 1.161 55.205 54.000 0.074 0.000 0.878 294 D CB -0.174 40.659 40.800 0.056 0.000 0.920 294 D HN 0.593 nan 8.370 nan 0.000 0.479 295 K N -0.150 120.303 120.400 0.089 0.000 2.373 295 K HA 0.168 4.487 4.320 -0.002 0.000 0.202 295 K C 0.448 177.104 176.600 0.093 0.000 1.025 295 K CA -0.270 56.065 56.287 0.081 0.000 1.115 295 K CB 1.001 33.546 32.500 0.074 0.000 0.858 295 K HN 0.014 nan 8.250 nan 0.000 0.525 296 R N 1.063 121.633 120.500 0.118 0.000 2.679 296 R HA 0.193 4.532 4.340 -0.002 0.000 0.269 296 R C 0.398 176.758 176.300 0.099 0.000 1.076 296 R CA -0.275 55.899 56.100 0.125 0.000 1.160 296 R CB 0.632 31.035 30.300 0.172 0.000 1.054 296 R HN 0.071 nan 8.270 nan 0.000 0.507 297 I N 1.113 121.734 120.570 0.086 0.000 2.754 297 I HA -0.027 4.142 4.170 -0.002 0.000 0.285 297 I C 0.546 176.725 176.117 0.103 0.000 1.166 297 I CA 0.338 61.688 61.300 0.084 0.000 1.417 297 I CB 0.889 38.927 38.000 0.063 0.000 1.382 297 I HN 0.720 nan 8.210 nan 0.000 0.588 298 T N 3.533 118.151 114.554 0.107 0.000 2.927 298 T HA 0.500 4.848 4.350 -0.002 0.000 0.281 298 T C 0.988 175.762 174.700 0.124 0.000 0.998 298 T CA -0.219 61.958 62.100 0.128 0.000 1.019 298 T CB 1.650 70.590 68.868 0.120 0.000 1.061 298 T HN 0.696 nan 8.240 nan 0.000 0.518 299 A N 1.291 124.192 122.820 0.135 0.000 1.883 299 A HA 0.114 4.432 4.320 -0.002 0.000 0.217 299 A C 2.647 180.271 177.584 0.067 0.000 1.186 299 A CA 2.119 54.196 52.037 0.068 0.000 0.624 299 A CB -1.638 17.362 19.000 0.000 0.000 0.822 299 A HN 1.286 nan 8.150 nan 0.000 0.444 300 A N -0.673 122.200 122.820 0.088 0.000 1.873 300 A HA -0.294 4.025 4.320 -0.002 0.000 0.218 300 A C 2.131 179.781 177.584 0.111 0.000 1.193 300 A CA 2.016 54.113 52.037 0.100 0.000 0.629 300 A CB -0.784 18.278 19.000 0.104 0.000 0.826 300 A HN 0.665 nan 8.150 nan 0.000 0.447 301 Q N -0.759 119.106 119.800 0.109 0.000 2.124 301 Q HA -0.058 4.281 4.340 -0.002 0.000 0.202 301 Q C 2.373 178.456 176.000 0.139 0.000 0.977 301 Q CA 1.442 57.312 55.803 0.111 0.000 0.850 301 Q CB -0.417 28.384 28.738 0.104 0.000 0.901 301 Q HN 0.700 nan 8.270 nan 0.000 0.429 302 A N 0.815 123.726 122.820 0.151 0.000 1.933 302 A HA -0.141 4.177 4.320 -0.002 0.000 0.218 302 A C 2.027 179.812 177.584 0.333 0.000 1.175 302 A CA 0.996 53.169 52.037 0.227 0.000 0.628 302 A CB -0.653 18.461 19.000 0.190 0.000 0.814 302 A HN 0.315 nan 8.150 nan 0.000 0.444 303 L N -0.902 120.433 121.223 0.187 0.000 2.261 303 L HA -0.197 4.142 4.340 -0.002 0.000 0.216 303 L C 2.643 179.507 176.870 -0.010 0.000 1.114 303 L CA 0.898 55.843 54.840 0.174 0.000 0.777 303 L CB -0.310 41.850 42.059 0.168 0.000 0.910 303 L HN 0.448 nan 8.230 nan 0.000 0.440 304 A N -2.363 120.403 122.820 -0.089 0.000 2.251 304 A HA -0.053 4.266 4.320 -0.002 0.000 0.209 304 A C 0.914 178.482 177.584 -0.025 0.000 1.187 304 A CA -0.166 51.680 52.037 -0.319 0.000 0.823 304 A CB -0.575 18.365 19.000 -0.101 0.000 0.846 304 A HN 0.329 nan 8.150 nan 0.000 0.486 305 H N 0.480 119.610 119.070 0.099 0.000 2.848 305 H HA 0.296 4.851 4.556 -0.002 0.000 0.317 305 H C 1.506 176.880 175.328 0.077 0.000 1.046 305 H CA 0.336 56.441 56.048 0.094 0.000 1.470 305 H CB 1.084 30.918 29.762 0.120 0.000 1.483 305 H HN 0.225 nan 8.280 nan 0.000 0.548 306 A N 5.476 128.161 122.820 -0.226 0.000 2.016 306 A HA -0.338 3.981 4.320 -0.002 0.000 0.225 306 A C 1.931 179.509 177.584 -0.010 0.000 1.230 306 A CA 2.048 54.008 52.037 -0.127 0.000 0.678 306 A CB -1.263 17.614 19.000 -0.204 0.000 0.826 306 A HN 0.897 nan 8.150 nan 0.000 0.484 307 Y N -0.994 119.234 120.300 -0.120 0.000 2.446 307 Y HA -0.153 4.396 4.550 -0.002 0.000 0.287 307 Y C 0.773 176.489 175.900 -0.307 0.000 1.159 307 Y CA 1.326 59.287 58.100 -0.231 0.000 1.297 307 Y CB -0.276 37.971 38.460 -0.356 0.000 0.974 307 Y HN 0.311 nan 8.280 nan 0.000 0.557 308 F N -1.468 118.578 119.950 0.160 0.000 2.708 308 F HA 0.438 4.964 4.527 -0.002 0.000 0.300 308 F C 1.805 177.665 175.800 0.100 0.000 1.118 308 F CA -0.057 58.019 58.000 0.127 0.000 1.307 308 F CB -0.805 38.368 39.000 0.287 0.000 0.986 308 F HN 0.022 nan 8.300 nan 0.000 0.522 309 A N 0.040 122.951 122.820 0.151 0.000 1.927 309 A HA -0.237 4.082 4.320 -0.002 0.000 0.220 309 A C 2.163 179.741 177.584 -0.010 0.000 1.185 309 A CA 1.661 53.750 52.037 0.088 0.000 0.639 309 A CB -0.363 18.648 19.000 0.019 0.000 0.820 309 A HN 0.276 nan 8.150 nan 0.000 0.451 310 Q N -1.916 117.797 119.800 -0.146 0.000 2.500 310 Q HA -0.095 4.244 4.340 -0.002 0.000 0.213 310 Q C 0.679 176.290 176.000 -0.648 0.000 0.974 310 Q CA 1.201 56.751 55.803 -0.421 0.000 0.918 310 Q CB -0.368 27.995 28.738 -0.625 0.000 0.980 310 Q HN 0.935 nan 8.270 nan 0.000 0.505 311 Y N -2.565 117.632 120.300 -0.172 0.000 2.441 311 Y HA 0.125 4.674 4.550 -0.002 0.000 0.266 311 Y C 0.522 176.178 175.900 -0.407 0.000 1.093 311 Y CA -0.757 57.084 58.100 -0.432 0.000 1.246 311 Y CB 0.068 37.974 38.460 -0.925 0.000 1.262 311 Y HN 0.074 nan 8.280 nan 0.000 0.518 312 H N 2.249 121.285 119.070 -0.057 0.000 3.191 312 H HA 0.149 4.704 4.556 -0.002 0.000 0.261 312 H C -0.962 174.442 175.328 0.127 0.000 1.013 312 H CA 0.004 56.134 56.048 0.137 0.000 1.457 312 H CB -0.068 29.823 29.762 0.215 0.000 1.535 312 H HN 0.034 nan 8.280 nan 0.000 0.518 313 D N 7.271 127.531 120.400 -0.233 0.000 2.454 313 D HA 0.175 4.814 4.640 -0.002 0.000 0.247 313 D C -1.862 174.279 176.300 -0.264 0.000 1.129 313 D CA -2.435 51.412 54.000 -0.254 0.000 0.877 313 D CB 1.527 42.296 40.800 -0.051 0.000 1.082 313 D HN 0.340 nan 8.370 nan 0.000 0.537 314 P HA -0.090 nan 4.420 nan 0.000 0.223 314 P C 0.057 177.358 177.300 0.002 0.000 1.144 314 P CA 0.835 63.883 63.100 -0.087 0.000 0.783 314 P CB 0.545 32.246 31.700 0.001 0.000 0.771 315 D N -0.994 119.400 120.400 -0.011 0.000 2.363 315 D HA 0.025 4.664 4.640 -0.002 0.000 0.214 315 D C 0.274 176.590 176.300 0.027 0.000 1.093 315 D CA 0.432 54.442 54.000 0.017 0.000 0.837 315 D CB -0.003 40.803 40.800 0.011 0.000 0.948 315 D HN 0.146 nan 8.370 nan 0.000 0.507 316 D N 0.727 121.146 120.400 0.032 0.000 2.957 316 D HA 0.099 4.738 4.640 -0.002 0.000 0.352 316 D C -0.657 175.693 176.300 0.084 0.000 1.352 316 D CA -0.119 53.911 54.000 0.050 0.000 0.831 316 D CB 0.037 40.867 40.800 0.051 0.000 1.147 316 D HN -0.118 nan 8.370 nan 0.000 0.467 317 E N 1.523 121.783 120.200 0.099 0.000 3.386 317 E HA 0.216 4.565 4.350 -0.002 0.000 0.236 317 E C -2.427 174.276 176.600 0.171 0.000 1.227 317 E CA -1.501 54.983 56.400 0.140 0.000 0.970 317 E CB 1.578 31.364 29.700 0.143 0.000 1.343 317 E HN 0.248 nan 8.360 nan 0.000 0.397 318 P HA 0.085 nan 4.420 nan 0.000 0.274 318 P C -0.016 177.473 177.300 0.315 0.000 1.237 318 P CA -0.368 62.872 63.100 0.234 0.000 0.793 318 P CB 1.231 33.060 31.700 0.215 0.000 0.977 319 V N -1.792 118.256 119.914 0.225 0.000 3.093 319 V HA 0.876 4.995 4.120 -0.002 0.000 0.320 319 V C 0.013 176.155 176.094 0.081 0.000 1.093 319 V CA -1.220 61.158 62.300 0.131 0.000 1.016 319 V CB 0.861 32.721 31.823 0.061 0.000 1.096 319 V HN 0.746 nan 8.190 nan 0.000 0.452 320 A N 0.803 123.479 122.820 -0.240 0.000 2.264 320 A HA 0.611 4.930 4.320 -0.002 0.000 0.304 320 A C -0.177 177.378 177.584 -0.049 0.000 1.100 320 A CA -0.604 51.232 52.037 -0.335 0.000 0.839 320 A CB 0.122 18.601 19.000 -0.867 0.000 1.121 320 A HN 0.951 nan 8.150 nan 0.000 0.496 321 D N 1.213 121.625 120.400 0.020 0.000 2.399 321 D HA 0.321 4.960 4.640 -0.002 0.000 0.241 321 D C -2.316 174.123 176.300 0.231 0.000 1.133 321 D CA -0.678 53.380 54.000 0.095 0.000 0.890 321 D CB -0.028 40.811 40.800 0.064 0.000 1.201 321 D HN 0.180 nan 8.370 nan 0.000 0.432 322 P HA -0.072 nan 4.420 nan 0.000 0.263 322 P C -0.814 176.612 177.300 0.211 0.000 1.175 322 P CA 0.362 63.553 63.100 0.153 0.000 0.761 322 P CB 0.097 31.851 31.700 0.089 0.000 0.794 323 Y N 3.111 123.332 120.300 -0.132 0.000 2.334 323 Y HA 0.273 4.822 4.550 -0.002 0.000 0.336 323 Y C -0.239 175.594 175.900 -0.111 0.000 0.960 323 Y CA -1.071 56.830 58.100 -0.332 0.000 1.164 323 Y CB 0.762 38.841 38.460 -0.635 0.000 1.155 323 Y HN 0.260 nan 8.280 nan 0.000 0.478 324 D N 6.110 126.275 120.400 -0.392 0.000 2.365 324 D HA 0.059 4.698 4.640 -0.002 0.000 0.237 324 D C -0.339 175.680 176.300 -0.468 0.000 1.190 324 D CA -0.036 53.794 54.000 -0.284 0.000 0.867 324 D CB 0.887 41.621 40.800 -0.109 0.000 1.050 324 D HN 0.839 nan 8.370 nan 0.000 0.491 325 Q N 1.769 121.313 119.800 -0.426 0.000 2.268 325 Q HA 0.110 4.449 4.340 -0.002 0.000 0.289 325 Q C 1.069 176.842 176.000 -0.378 0.000 0.893 325 Q CA -0.394 55.139 55.803 -0.450 0.000 1.057 325 Q CB 0.145 28.628 28.738 -0.425 0.000 1.173 325 Q HN 0.319 nan 8.270 nan 0.000 0.449 326 S N 0.904 116.527 115.700 -0.129 0.000 2.400 326 S HA -0.240 4.229 4.470 -0.002 0.000 0.232 326 S C 1.708 176.305 174.600 -0.006 0.000 1.025 326 S CA 1.101 59.264 58.200 -0.063 0.000 0.993 326 S CB -0.951 62.255 63.200 0.010 0.000 0.808 326 S HN 0.677 nan 8.310 nan 0.000 0.478 327 F N 2.498 122.518 119.950 0.116 0.000 2.236 327 F HA 0.009 4.535 4.527 -0.002 0.000 0.302 327 F C 2.011 177.978 175.800 0.278 0.000 1.073 327 F CA 1.212 59.379 58.000 0.278 0.000 1.336 327 F CB -0.768 38.530 39.000 0.498 0.000 1.040 327 F HN 0.046 nan 8.300 nan 0.000 0.507 328 E N 0.852 120.601 120.200 -0.752 0.000 2.209 328 E HA -0.128 4.220 4.350 -0.002 0.000 0.196 328 E C 1.871 178.405 176.600 -0.110 0.000 0.993 328 E CA 1.270 57.394 56.400 -0.460 0.000 0.819 328 E CB -0.462 28.926 29.700 -0.520 0.000 0.745 328 E HN 0.520 nan 8.360 nan 0.000 0.477 329 S N 0.405 116.070 115.700 -0.058 0.000 2.634 329 S HA 0.108 4.577 4.470 -0.002 0.000 0.221 329 S C 0.668 175.322 174.600 0.089 0.000 0.952 329 S CA -0.162 58.041 58.200 0.005 0.000 0.930 329 S CB 0.333 63.521 63.200 -0.019 0.000 0.780 329 S HN 0.057 nan 8.310 nan 0.000 0.498 330 R N 1.819 122.448 120.500 0.215 0.000 2.514 330 R HA 0.288 4.627 4.340 -0.002 0.000 0.301 330 R C -1.416 175.078 176.300 0.323 0.000 0.962 330 R CA -0.433 55.800 56.100 0.222 0.000 0.882 330 R CB 0.753 31.181 30.300 0.214 0.000 1.143 330 R HN 0.109 nan 8.270 nan 0.000 0.452 331 D N 4.813 125.311 120.400 0.163 0.000 2.193 331 D HA 0.391 5.030 4.640 -0.002 0.000 0.244 331 D C -0.497 175.812 176.300 0.015 0.000 1.064 331 D CA -0.094 54.013 54.000 0.178 0.000 0.845 331 D CB 1.550 42.411 40.800 0.102 0.000 1.148 331 D HN 0.302 nan 8.370 nan 0.000 0.464 332 L N 1.549 122.765 121.223 -0.013 0.000 2.540 332 L HA 0.400 4.739 4.340 -0.002 0.000 0.256 332 L C -0.433 176.322 176.870 -0.191 0.000 1.001 332 L CA -0.921 53.686 54.840 -0.388 0.000 0.843 332 L CB 2.092 43.383 42.059 -1.281 0.000 1.436 332 L HN 0.122 nan 8.230 nan 0.000 0.410 333 L N 1.532 122.633 121.223 -0.203 0.000 2.453 333 L HA 0.275 4.614 4.340 -0.002 0.000 0.261 333 L C 1.487 178.372 176.870 0.024 0.000 1.179 333 L CA -0.291 54.520 54.840 -0.047 0.000 0.813 333 L CB 0.695 42.716 42.059 -0.063 0.000 1.110 333 L HN 0.577 nan 8.230 nan 0.000 0.466 334 I N 0.604 121.268 120.570 0.156 0.000 2.103 334 I HA -0.395 3.774 4.170 -0.002 0.000 0.241 334 I C 1.598 177.791 176.117 0.127 0.000 1.036 334 I CA 1.718 63.154 61.300 0.227 0.000 1.300 334 I CB -0.225 37.863 38.000 0.148 0.000 1.010 334 I HN 0.792 nan 8.210 nan 0.000 0.406 335 D N 0.230 120.635 120.400 0.008 0.000 2.310 335 D HA -0.123 4.516 4.640 -0.002 0.000 0.212 335 D C 2.076 178.311 176.300 -0.109 0.000 0.965 335 D CA 0.819 54.782 54.000 -0.062 0.000 0.879 335 D CB -0.080 40.680 40.800 -0.067 0.000 0.921 335 D HN 0.505 nan 8.370 nan 0.000 0.510 336 E N -0.854 119.243 120.200 -0.170 0.000 2.060 336 E HA -0.087 4.262 4.350 -0.002 0.000 0.189 336 E C 1.997 178.413 176.600 -0.307 0.000 0.974 336 E CA 0.337 56.562 56.400 -0.291 0.000 0.808 336 E CB -0.179 29.260 29.700 -0.435 0.000 0.768 336 E HN 0.385 nan 8.360 nan 0.000 0.453 337 W N 2.102 123.338 121.300 -0.107 0.000 2.335 337 W HA -0.179 4.480 4.660 -0.002 0.000 0.311 337 W C 2.516 178.990 176.519 -0.075 0.000 1.213 337 W CA 0.893 58.162 57.345 -0.127 0.000 1.274 337 W CB -0.055 29.419 29.460 0.023 0.000 1.148 337 W HN 0.012 nan 8.180 nan 0.000 0.498 338 K N 0.073 120.544 120.400 0.118 0.000 2.074 338 K HA -0.243 4.076 4.320 -0.002 0.000 0.209 338 K C 2.287 178.839 176.600 -0.079 0.000 1.048 338 K CA 1.803 57.901 56.287 -0.315 0.000 0.926 338 K CB -0.457 31.685 32.500 -0.596 0.000 0.713 338 K HN 0.004 nan 8.250 nan 0.000 0.444 339 S N 0.293 115.960 115.700 -0.055 0.000 2.387 339 S HA 0.012 4.481 4.470 -0.002 0.000 0.226 339 S C 1.855 176.477 174.600 0.037 0.000 1.026 339 S CA 0.609 58.806 58.200 -0.006 0.000 0.972 339 S CB -0.144 63.018 63.200 -0.063 0.000 0.814 339 S HN 0.306 nan 8.310 nan 0.000 0.477 340 L N 0.910 122.110 121.223 -0.039 0.000 2.012 340 L HA -0.128 4.211 4.340 -0.002 0.000 0.210 340 L C 2.711 179.710 176.870 0.216 0.000 1.073 340 L CA 1.690 56.507 54.840 -0.040 0.000 0.748 340 L CB -1.379 40.399 42.059 -0.468 0.000 0.891 340 L HN 0.344 nan 8.230 nan 0.000 0.431 341 T N -1.257 113.511 114.554 0.357 0.000 2.684 341 T HA -0.271 4.078 4.350 -0.002 0.000 0.267 341 T C 1.737 176.621 174.700 0.307 0.000 1.036 341 T CA 1.529 63.936 62.100 0.511 0.000 1.148 341 T CB -0.490 68.833 68.868 0.759 0.000 0.863 341 T HN 0.250 nan 8.240 nan 0.000 0.436 342 Y N 2.383 122.678 120.300 -0.009 0.000 2.151 342 Y HA -0.217 4.332 4.550 -0.001 0.000 0.284 342 Y C 2.022 177.807 175.900 -0.192 0.000 1.166 342 Y CA 1.434 59.270 58.100 -0.439 0.000 1.163 342 Y CB -0.665 37.455 38.460 -0.568 0.000 0.974 342 Y HN 0.158 nan 8.280 nan 0.000 0.511 343 D N -0.146 120.223 120.400 -0.052 0.000 2.104 343 D HA -0.175 4.464 4.640 -0.002 0.000 0.194 343 D C 2.083 178.346 176.300 -0.061 0.000 0.994 343 D CA 1.684 55.635 54.000 -0.082 0.000 0.830 343 D CB -0.175 40.636 40.800 0.018 0.000 0.959 343 D HN 0.431 nan 8.370 nan 0.000 0.452 344 E N 0.167 120.394 120.200 0.045 0.000 2.152 344 E HA -0.071 4.278 4.350 -0.002 0.000 0.192 344 E C 2.413 179.046 176.600 0.055 0.000 0.983 344 E CA 0.170 56.617 56.400 0.078 0.000 0.818 344 E CB -0.154 29.628 29.700 0.136 0.000 0.758 344 E HN 0.171 nan 8.360 nan 0.000 0.467 345 V N 2.603 122.509 119.914 -0.013 0.000 2.255 345 V HA -0.259 3.860 4.120 -0.002 0.000 0.247 345 V C 2.531 178.597 176.094 -0.047 0.000 1.051 345 V CA 2.082 64.364 62.300 -0.031 0.000 1.018 345 V CB -0.687 31.062 31.823 -0.123 0.000 0.641 345 V HN 0.350 nan 8.190 nan 0.000 0.445 346 I N -0.090 120.337 120.570 -0.239 0.000 2.928 346 I HA -0.038 4.131 4.170 -0.002 0.000 0.266 346 I C 2.132 178.214 176.117 -0.059 0.000 1.234 346 I CA 1.468 62.651 61.300 -0.195 0.000 1.483 346 I CB -0.534 37.223 38.000 -0.404 0.000 1.097 346 I HN 0.386 nan 8.210 nan 0.000 0.455 347 S N 0.537 116.222 115.700 -0.025 0.000 2.593 347 S HA 0.063 4.532 4.470 -0.002 0.000 0.217 347 S C 0.653 175.269 174.600 0.026 0.000 0.966 347 S CA -0.516 57.683 58.200 -0.001 0.000 0.914 347 S CB -0.907 62.291 63.200 -0.002 0.000 0.776 347 S HN 0.435 nan 8.310 nan 0.000 0.523 348 F N 3.533 123.473 119.950 -0.017 0.000 2.546 348 F HA 0.264 4.790 4.527 -0.002 0.000 0.388 348 F C -0.125 175.682 175.800 0.011 0.000 1.051 348 F CA -0.536 57.468 58.000 0.007 0.000 1.130 348 F CB 0.249 39.266 39.000 0.028 0.000 1.044 348 F HN -0.083 nan 8.300 nan 0.000 0.553 349 V N 9.170 128.641 119.914 -0.739 0.000 2.406 349 V HA 0.244 4.362 4.120 -0.002 0.000 0.272 349 V C -1.800 173.734 176.094 -0.933 0.000 1.043 349 V CA -1.708 60.239 62.300 -0.588 0.000 0.915 349 V CB 0.770 32.396 31.823 -0.329 0.000 0.988 349 V HN 0.657 nan 8.190 nan 0.000 0.466 350 P HA 0.176 nan 4.420 nan 0.000 0.268 350 P C -2.099 175.106 177.300 -0.157 0.000 1.208 350 P CA -0.689 62.274 63.100 -0.229 0.000 0.777 350 P CB -0.263 31.451 31.700 0.024 0.000 0.875 351 P HA 0.000 nan 4.420 nan 0.000 0.216 351 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 351 P CB 0.000 31.735 31.700 0.057 0.000 0.726