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 3oc1_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGXXX XGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDGXXXXX XXXXXXXXXA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 0.000 176.352 176.300 0.087 0.000 0.893 5 R CA 0.000 56.145 56.100 0.075 0.000 0.921 5 R CB 0.000 30.351 30.300 0.084 0.000 0.687 6 P HA -0.048 nan 4.420 nan 0.000 0.274 6 P C -0.671 176.726 177.300 0.161 0.000 1.209 6 P CA 0.283 63.424 63.100 0.068 0.000 0.790 6 P CB 0.396 32.110 31.700 0.022 0.000 0.834 7 T N -0.210 114.402 114.554 0.098 0.000 2.848 7 T HA 0.616 5.338 4.350 0.621 0.000 0.285 7 T C -0.749 174.049 174.700 0.164 0.000 0.995 7 T CA -0.680 61.531 62.100 0.185 0.000 0.970 7 T CB 0.248 69.178 68.868 0.104 0.000 0.976 7 T HN 0.075 nan 8.240 nan 0.000 0.441 8 F N 2.911 122.883 119.950 0.036 0.000 2.461 8 F HA 0.777 5.675 4.527 0.619 0.000 0.332 8 F C -0.291 175.591 175.800 0.137 0.000 1.073 8 F CA -0.740 57.274 58.000 0.025 0.000 1.017 8 F CB 1.483 40.470 39.000 -0.021 0.000 1.301 8 F HN 0.762 nan 8.300 nan 0.000 0.492 9 Y N -0.987 119.430 120.300 0.196 0.000 2.482 9 Y HA 0.750 5.673 4.550 0.622 0.000 0.334 9 Y C -1.241 174.760 175.900 0.168 0.000 1.091 9 Y CA -1.736 56.447 58.100 0.139 0.000 1.027 9 Y CB 0.828 39.326 38.460 0.064 0.000 1.306 9 Y HN 0.489 nan 8.280 nan 0.000 0.446 10 R N 2.219 122.847 120.500 0.214 0.000 2.553 10 R HA 0.689 5.402 4.340 0.621 0.000 0.263 10 R C -1.110 175.317 176.300 0.211 0.000 1.066 10 R CA -0.835 55.361 56.100 0.159 0.000 1.135 10 R CB 1.053 31.447 30.300 0.158 0.000 1.148 10 R HN 0.842 nan 8.270 nan 0.000 0.558 11 Q N 0.278 120.198 119.800 0.200 0.000 2.541 11 Q HA 0.121 4.833 4.340 0.621 0.000 0.259 11 Q C -1.796 174.330 176.000 0.211 0.000 0.974 11 Q CA -0.493 55.433 55.803 0.205 0.000 0.955 11 Q CB 1.632 30.496 28.738 0.210 0.000 1.517 11 Q HN 0.542 nan 8.270 nan 0.000 0.412 12 E N 3.962 124.256 120.200 0.156 0.000 2.001 12 E HA 0.422 5.144 4.350 0.621 0.000 0.279 12 E C -1.637 175.032 176.600 0.116 0.000 1.045 12 E CA -0.032 56.456 56.400 0.147 0.000 0.833 12 E CB 0.534 30.297 29.700 0.105 0.000 1.077 12 E HN 0.521 nan 8.360 nan 0.000 0.397 13 L N 4.900 126.221 121.223 0.164 0.000 2.372 13 L HA 0.386 5.098 4.340 0.621 0.000 0.273 13 L C -0.732 176.216 176.870 0.130 0.000 0.989 13 L CA -0.920 53.953 54.840 0.056 0.000 0.841 13 L CB 0.997 42.915 42.059 -0.235 0.000 1.225 13 L HN 0.632 nan 8.230 nan 0.000 0.414 14 N N 4.903 123.649 118.700 0.076 0.000 2.614 14 N HA -0.243 4.870 4.740 0.621 0.000 0.276 14 N C 0.190 175.766 175.510 0.111 0.000 1.119 14 N CA 0.937 54.036 53.050 0.082 0.000 0.742 14 N CB -0.602 37.933 38.487 0.080 0.000 0.900 14 N HN 0.672 nan 8.380 nan 0.000 0.549 15 K N -3.782 116.674 120.400 0.092 0.000 11.088 15 K HA -0.289 4.403 4.320 0.621 0.000 0.518 15 K C 0.253 176.927 176.600 0.125 0.000 0.411 15 K CA 2.240 58.580 56.287 0.088 0.000 1.873 15 K CB -2.772 29.768 32.500 0.067 0.000 0.794 15 K HN 0.626 nan 8.250 nan 0.000 1.246 16 T N 4.044 118.690 114.554 0.154 0.000 2.723 16 T HA -0.016 4.707 4.350 0.621 0.000 0.260 16 T C 0.927 175.800 174.700 0.289 0.000 1.019 16 T CA 0.332 62.544 62.100 0.187 0.000 1.155 16 T CB 0.044 69.062 68.868 0.250 0.000 1.024 16 T HN 0.340 nan 8.240 nan 0.000 0.491 17 I N 2.693 123.373 120.570 0.184 0.000 2.779 17 I HA 0.306 4.849 4.170 0.621 0.000 0.285 17 I C -0.847 175.452 176.117 0.303 0.000 1.134 17 I CA -0.439 61.001 61.300 0.233 0.000 1.398 17 I CB 0.736 38.814 38.000 0.131 0.000 1.404 17 I HN 0.755 nan 8.210 nan 0.000 0.587 18 W N 5.622 126.991 121.300 0.115 0.000 3.036 18 W HA 0.364 5.397 4.660 0.621 0.000 0.337 18 W C -0.825 175.736 176.519 0.069 0.000 1.055 18 W CA -0.618 56.817 57.345 0.150 0.000 1.248 18 W CB 0.903 30.428 29.460 0.108 0.000 1.335 18 W HN 0.371 nan 8.180 nan 0.000 0.446 19 E N 2.121 122.490 120.200 0.281 0.000 2.186 19 E HA 0.567 5.290 4.350 0.621 0.000 0.255 19 E C -0.887 175.795 176.600 0.136 0.000 0.881 19 E CA -0.940 55.568 56.400 0.179 0.000 0.752 19 E CB 1.796 31.640 29.700 0.239 0.000 1.176 19 E HN 0.221 nan 8.360 nan 0.000 0.421 20 V N 0.231 120.026 119.914 -0.199 0.000 2.914 20 V HA 0.647 5.139 4.120 0.621 0.000 0.314 20 V C -2.893 172.595 176.094 -1.010 0.000 1.084 20 V CA -2.837 59.116 62.300 -0.579 0.000 0.963 20 V CB 1.866 33.507 31.823 -0.304 0.000 1.025 20 V HN 0.423 nan 8.190 nan 0.000 0.432 21 P HA 0.128 nan 4.420 nan 0.000 0.270 21 P C 0.542 177.678 177.300 -0.274 0.000 1.227 21 P CA 0.132 62.617 63.100 -1.026 0.000 0.788 21 P CB 0.337 31.488 31.700 -0.914 0.000 0.926 22 E N 2.415 122.575 120.200 -0.068 0.000 2.482 22 E HA -0.172 4.551 4.350 0.621 0.000 0.196 22 E C 1.549 178.144 176.600 -0.009 0.000 1.047 22 E CA 0.336 56.833 56.400 0.161 0.000 0.869 22 E CB -0.462 29.283 29.700 0.075 0.000 0.836 22 E HN 0.355 nan 8.360 nan 0.000 0.520 23 R N 0.566 120.940 120.500 -0.211 0.000 2.303 23 R HA -0.110 4.603 4.340 0.621 0.000 0.225 23 R C -0.337 175.700 176.300 -0.439 0.000 1.114 23 R CA 0.738 56.594 56.100 -0.406 0.000 1.007 23 R CB -0.091 29.788 30.300 -0.701 0.000 0.861 23 R HN 0.179 nan 8.270 nan 0.000 0.471 24 Y N 1.030 121.358 120.300 0.045 0.000 2.338 24 Y HA 0.354 5.276 4.550 0.620 0.000 0.328 24 Y C -0.230 175.788 175.900 0.197 0.000 0.965 24 Y CA -1.146 57.012 58.100 0.097 0.000 1.208 24 Y CB 1.627 40.102 38.460 0.024 0.000 1.132 24 Y HN -0.044 nan 8.280 nan 0.000 0.469 25 Q N 1.040 121.029 119.800 0.315 0.000 2.359 25 Q HA 0.311 5.023 4.340 0.621 0.000 0.275 25 Q C -0.282 175.832 176.000 0.189 0.000 1.082 25 Q CA -1.302 54.625 55.803 0.206 0.000 0.849 25 Q CB 1.518 30.295 28.738 0.065 0.000 1.377 25 Q HN 0.710 nan 8.270 nan 0.000 0.452 26 N N -0.049 118.711 118.700 0.101 0.000 2.688 26 N HA -0.210 4.903 4.740 0.621 0.000 0.258 26 N C -1.201 174.347 175.510 0.064 0.000 1.016 26 N CA 0.157 53.244 53.050 0.061 0.000 0.747 26 N CB -0.874 37.630 38.487 0.029 0.000 0.895 26 N HN 0.300 nan 8.380 nan 0.000 0.543 27 L N 0.624 121.873 121.223 0.044 0.000 2.462 27 L HA 0.262 4.975 4.340 0.621 0.000 0.272 27 L C 0.571 177.375 176.870 -0.109 0.000 1.166 27 L CA 0.509 55.316 54.840 -0.056 0.000 0.880 27 L CB 0.837 42.812 42.059 -0.139 0.000 1.142 27 L HN 0.398 nan 8.230 nan 0.000 0.473 28 S N 3.718 119.346 115.700 -0.120 0.000 2.575 28 S HA 0.726 5.569 4.470 0.621 0.000 0.278 28 S C -2.888 171.631 174.600 -0.134 0.000 1.139 28 S CA -1.634 56.495 58.200 -0.119 0.000 0.954 28 S CB 1.957 65.125 63.200 -0.053 0.000 1.054 28 S HN 0.237 nan 8.310 nan 0.000 0.483 29 P HA 0.192 nan 4.420 nan 0.000 0.267 29 P C 0.129 177.403 177.300 -0.043 0.000 1.200 29 P CA -0.312 62.725 63.100 -0.106 0.000 0.772 29 P CB 0.715 32.373 31.700 -0.071 0.000 0.855 30 V N 0.770 120.676 119.914 -0.014 0.000 3.480 30 V HA 0.461 4.954 4.120 0.621 0.000 0.263 30 V C 0.727 176.830 176.094 0.015 0.000 1.442 30 V CA 0.902 63.204 62.300 0.003 0.000 1.053 30 V CB 0.075 31.902 31.823 0.006 0.000 0.846 30 V HN 0.956 nan 8.190 nan 0.000 0.440 37 S N -1.771 113.901 115.700 -0.047 0.000 2.579 37 S HA 0.795 5.638 4.470 0.621 0.000 0.272 37 S C -1.336 173.408 174.600 0.241 0.000 1.141 37 S CA -0.575 57.676 58.200 0.085 0.000 0.843 37 S CB 1.861 65.147 63.200 0.145 0.000 1.122 37 S HN 1.347 nan 8.310 nan 0.000 0.468 38 V N 1.035 121.089 119.914 0.233 0.000 2.555 38 V HA 0.589 5.081 4.120 0.621 0.000 0.302 38 V C -0.379 175.793 176.094 0.130 0.000 1.038 38 V CA -0.644 61.786 62.300 0.216 0.000 0.887 38 V CB 1.177 33.056 31.823 0.092 0.000 0.991 38 V HN 1.143 nan 8.190 nan 0.000 0.434 39 C N 3.450 122.790 119.300 0.067 0.000 2.456 39 C HA 0.828 5.661 4.460 0.621 0.000 0.325 39 C C 0.812 175.777 174.990 -0.042 0.000 1.217 39 C CA -0.765 58.175 59.018 -0.131 0.000 1.687 39 C CB 1.138 28.616 27.740 -0.437 0.000 2.270 39 C HN 1.024 nan 8.230 nan 0.000 0.499 40 A N 2.383 125.180 122.820 -0.039 0.000 2.401 40 A HA 0.764 5.457 4.320 0.621 0.000 0.259 40 A C 0.078 177.670 177.584 0.014 0.000 1.103 40 A CA 0.175 52.214 52.037 0.002 0.000 0.789 40 A CB 0.253 19.260 19.000 0.012 0.000 1.035 40 A HN 1.481 nan 8.150 nan 0.000 0.491 41 A N 1.325 124.181 122.820 0.061 0.000 2.594 41 A HA 0.696 5.389 4.320 0.621 0.000 0.291 41 A C -1.306 176.396 177.584 0.197 0.000 1.105 41 A CA -0.478 51.636 52.037 0.129 0.000 0.694 41 A CB 0.806 19.881 19.000 0.124 0.000 1.291 41 A HN 1.221 nan 8.150 nan 0.000 0.410 42 F N 1.492 121.515 119.950 0.121 0.000 2.361 42 F HA 0.427 5.328 4.527 0.623 0.000 0.364 42 F C -0.141 175.730 175.800 0.118 0.000 1.117 42 F CA -0.284 57.777 58.000 0.102 0.000 1.071 42 F CB 0.951 39.982 39.000 0.052 0.000 1.188 42 F HN 0.555 nan 8.300 nan 0.000 0.464 43 D N 4.118 124.408 120.400 -0.184 0.000 2.393 43 D HA 0.050 5.062 4.640 0.621 0.000 0.232 43 D C 1.307 177.522 176.300 -0.142 0.000 1.192 43 D CA 0.106 54.041 54.000 -0.108 0.000 0.882 43 D CB 1.160 41.925 40.800 -0.057 0.000 1.038 43 D HN 0.682 nan 8.370 nan 0.000 0.499 44 T N 0.922 115.491 114.554 0.025 0.000 2.951 44 T HA -0.086 4.636 4.350 0.621 0.000 0.268 44 T C 1.645 176.352 174.700 0.011 0.000 1.073 44 T CA 0.618 62.806 62.100 0.146 0.000 1.134 44 T CB -0.010 68.923 68.868 0.107 0.000 0.884 44 T HN 0.252 nan 8.240 nan 0.000 0.479 45 K N 1.146 121.491 120.400 -0.091 0.000 2.283 45 K HA -0.054 4.638 4.320 0.621 0.000 0.202 45 K C 1.823 178.394 176.600 -0.048 0.000 1.048 45 K CA 1.597 57.837 56.287 -0.078 0.000 0.948 45 K CB -0.033 32.397 32.500 -0.117 0.000 0.742 45 K HN 0.705 nan 8.250 nan 0.000 0.458 46 T N -6.055 108.461 114.554 -0.063 0.000 3.087 46 T HA 0.222 4.944 4.350 0.621 0.000 0.283 46 T C 1.208 175.857 174.700 -0.084 0.000 0.956 46 T CA 0.540 62.605 62.100 -0.058 0.000 0.894 46 T CB 0.934 69.771 68.868 -0.051 0.000 1.160 46 T HN 0.224 nan 8.240 nan 0.000 0.532 47 G N 2.188 110.915 108.800 -0.122 0.000 2.412 47 G HA2 -0.280 4.052 3.960 0.621 0.000 0.252 47 G HA3 -0.280 4.052 3.960 0.621 0.000 0.252 47 G C 0.100 174.700 174.900 -0.500 0.000 1.038 47 G CA 0.529 45.532 45.100 -0.160 0.000 0.628 47 G HN 0.711 nan 8.290 nan 0.000 0.531 48 L N 0.301 121.320 121.223 -0.340 0.000 2.464 48 L HA 0.484 5.197 4.340 0.621 0.000 0.264 48 L C 1.175 177.817 176.870 -0.380 0.000 1.199 48 L CA -0.486 54.200 54.840 -0.258 0.000 0.818 48 L CB 0.522 42.537 42.059 -0.075 0.000 1.102 48 L HN 0.235 nan 8.230 nan 0.000 0.473 49 R N 1.384 121.759 120.500 -0.209 0.000 2.338 49 R HA 0.614 5.327 4.340 0.621 0.000 0.317 49 R C -1.044 175.245 176.300 -0.019 0.000 0.968 49 R CA -0.504 55.513 56.100 -0.140 0.000 0.849 49 R CB 1.507 31.778 30.300 -0.048 0.000 1.128 49 R HN 0.551 nan 8.270 nan 0.000 0.448 50 V N 0.468 120.389 119.914 0.012 0.000 3.001 50 V HA 0.889 5.382 4.120 0.621 0.000 0.314 50 V C -0.664 175.448 176.094 0.029 0.000 1.099 50 V CA -1.102 61.218 62.300 0.032 0.000 0.989 50 V CB 1.852 33.707 31.823 0.053 0.000 1.040 50 V HN 0.839 nan 8.190 nan 0.000 0.434 51 A N 2.188 125.018 122.820 0.016 0.000 2.290 51 A HA 0.814 5.506 4.320 0.621 0.000 0.310 51 A C -0.485 177.097 177.584 -0.003 0.000 1.202 51 A CA -0.584 51.462 52.037 0.014 0.000 0.837 51 A CB 1.103 20.114 19.000 0.020 0.000 1.139 51 A HN 1.435 nan 8.150 nan 0.000 0.509 52 V N 3.357 123.293 119.914 0.036 0.000 2.376 52 V HA 0.373 4.865 4.120 0.621 0.000 0.287 52 V C 0.053 176.284 176.094 0.228 0.000 1.015 52 V CA -0.591 61.757 62.300 0.080 0.000 0.834 52 V CB 1.217 33.110 31.823 0.116 0.000 1.001 52 V HN 0.902 nan 8.190 nan 0.000 0.428 53 K N 4.174 124.635 120.400 0.102 0.000 2.235 53 K HA 0.490 5.183 4.320 0.621 0.000 0.266 53 K C -0.341 176.198 176.600 -0.102 0.000 0.980 53 K CA -0.763 55.559 56.287 0.057 0.000 0.849 53 K CB 1.292 33.768 32.500 -0.041 0.000 1.098 53 K HN 0.647 nan 8.250 nan 0.000 0.445 54 K N 5.199 125.431 120.400 -0.281 0.000 2.262 54 K HA 0.167 4.859 4.320 0.621 0.000 0.282 54 K C -0.720 175.548 176.600 -0.554 0.000 1.066 54 K CA -0.611 55.226 56.287 -0.750 0.000 0.901 54 K CB 0.525 32.301 32.500 -1.207 0.000 1.089 54 K HN 0.405 nan 8.250 nan 0.000 0.476 55 L N 3.144 124.034 121.223 -0.556 0.000 2.456 55 L HA 0.071 4.783 4.340 0.621 0.000 0.272 55 L C 0.418 177.038 176.870 -0.418 0.000 1.189 55 L CA 0.628 55.210 54.840 -0.430 0.000 0.846 55 L CB 1.294 43.091 42.059 -0.437 0.000 1.111 55 L HN 0.626 nan 8.230 nan 0.000 0.475 56 S N 5.011 120.521 115.700 -0.316 0.000 2.416 56 S HA 0.273 5.115 4.470 0.621 0.000 0.287 56 S C -0.256 174.226 174.600 -0.197 0.000 1.139 56 S CA -0.661 57.397 58.200 -0.237 0.000 1.058 56 S CB -0.391 62.719 63.200 -0.150 0.000 0.967 56 S HN 0.566 nan 8.310 nan 0.000 0.495 57 R N 3.329 123.710 120.500 -0.197 0.000 2.865 57 R HA -0.106 4.607 4.340 0.621 0.000 0.269 57 R C -2.358 173.828 176.300 -0.189 0.000 0.915 57 R CA 0.437 56.455 56.100 -0.137 0.000 0.715 57 R CB -1.951 28.339 30.300 -0.017 0.000 1.735 57 R HN 0.537 nan 8.270 nan 0.000 0.506 58 P HA -0.139 nan 4.420 nan 0.000 0.220 58 P C 0.422 177.180 177.300 -0.902 0.000 1.148 58 P CA 1.380 63.940 63.100 -0.900 0.000 0.803 58 P CB 0.057 30.879 31.700 -1.462 0.000 0.782 59 F N -0.729 119.192 119.950 -0.048 0.000 2.818 59 F HA 0.384 5.281 4.527 0.616 0.000 0.369 59 F C 1.989 177.773 175.800 -0.028 0.000 1.327 59 F CA -0.671 57.313 58.000 -0.026 0.000 1.211 59 F CB -0.560 38.386 39.000 -0.090 0.000 1.036 59 F HN -0.153 nan 8.300 nan 0.000 0.510 60 Q N 1.229 121.060 119.800 0.051 0.000 2.230 60 Q HA -0.009 4.704 4.340 0.621 0.000 0.202 60 Q C 0.616 176.555 176.000 -0.102 0.000 0.963 60 Q CA 1.122 56.867 55.803 -0.097 0.000 0.866 60 Q CB 0.437 28.982 28.738 -0.322 0.000 0.931 60 Q HN 0.454 nan 8.270 nan 0.000 0.452 61 S N -2.521 113.154 115.700 -0.041 0.000 2.615 61 S HA 0.264 5.107 4.470 0.621 0.000 0.269 61 S C 0.547 175.206 174.600 0.100 0.000 1.161 61 S CA -0.759 57.435 58.200 -0.010 0.000 0.817 61 S CB 0.155 63.297 63.200 -0.098 0.000 1.131 61 S HN 0.191 nan 8.310 nan 0.000 0.467 62 I N 1.170 121.807 120.570 0.112 0.000 2.194 62 I HA -0.157 4.386 4.170 0.621 0.000 0.246 62 I C 1.953 178.131 176.117 0.102 0.000 1.093 62 I CA 1.235 62.641 61.300 0.177 0.000 1.355 62 I CB -0.262 37.851 38.000 0.189 0.000 1.046 62 I HN 0.600 nan 8.210 nan 0.000 0.413 63 I N -0.071 120.546 120.570 0.079 0.000 2.233 63 I HA -0.257 4.286 4.170 0.621 0.000 0.243 63 I C 2.565 178.713 176.117 0.052 0.000 1.093 63 I CA 1.721 63.048 61.300 0.045 0.000 1.380 63 I CB -1.447 36.589 38.000 0.059 0.000 1.067 63 I HN 0.247 nan 8.210 nan 0.000 0.413 64 H N 1.043 120.076 119.070 -0.063 0.000 2.319 64 H HA -0.122 4.808 4.556 0.622 0.000 0.297 64 H C 2.212 177.480 175.328 -0.101 0.000 1.097 64 H CA 2.100 58.090 56.048 -0.097 0.000 1.285 64 H CB -0.208 29.498 29.762 -0.093 0.000 1.368 64 H HN 0.338 nan 8.280 nan 0.000 0.495 65 A N 0.147 123.039 122.820 0.119 0.000 1.970 65 A HA -0.102 4.590 4.320 0.621 0.000 0.216 65 A C 2.223 179.767 177.584 -0.068 0.000 1.170 65 A CA 1.376 53.538 52.037 0.208 0.000 0.645 65 A CB -0.282 18.978 19.000 0.434 0.000 0.816 65 A HN 0.369 nan 8.150 nan 0.000 0.447 66 K N -0.314 119.812 120.400 -0.455 0.000 2.103 66 K HA -0.108 4.585 4.320 0.621 0.000 0.204 66 K C 2.296 178.685 176.600 -0.352 0.000 1.052 66 K CA 1.134 56.881 56.287 -0.901 0.000 0.945 66 K CB -0.175 31.729 32.500 -0.993 0.000 0.722 66 K HN 0.419 nan 8.250 nan 0.000 0.443 67 R N 0.094 120.468 120.500 -0.211 0.000 2.080 67 R HA -0.129 4.583 4.340 0.621 0.000 0.236 67 R C 1.935 178.147 176.300 -0.146 0.000 1.137 67 R CA 2.243 58.251 56.100 -0.154 0.000 0.943 67 R CB -0.458 29.730 30.300 -0.186 0.000 0.846 67 R HN 0.178 nan 8.270 nan 0.000 0.431 68 T N -0.106 114.351 114.554 -0.161 0.000 2.720 68 T HA -0.231 4.492 4.350 0.621 0.000 0.268 68 T C 1.366 176.044 174.700 -0.036 0.000 1.037 68 T CA 1.735 63.745 62.100 -0.151 0.000 1.144 68 T CB -0.421 68.285 68.868 -0.269 0.000 0.864 68 T HN 0.445 nan 8.240 nan 0.000 0.444 69 Y N 1.546 121.786 120.300 -0.100 0.000 2.314 69 Y HA 0.053 4.984 4.550 0.636 0.000 0.293 69 Y C 2.628 178.388 175.900 -0.233 0.000 1.129 69 Y CA 1.061 59.100 58.100 -0.101 0.000 1.201 69 Y CB -0.087 38.332 38.460 -0.067 0.000 0.999 69 Y HN -0.043 nan 8.280 nan 0.000 0.541 70 R N 0.320 120.693 120.500 -0.212 0.000 2.075 70 R HA -0.185 4.528 4.340 0.621 0.000 0.232 70 R C 2.187 178.414 176.300 -0.123 0.000 1.126 70 R CA 1.682 57.714 56.100 -0.113 0.000 0.963 70 R CB -0.256 30.131 30.300 0.144 0.000 0.858 70 R HN 0.364 nan 8.270 nan 0.000 0.435 71 E N 0.909 121.031 120.200 -0.131 0.000 2.049 71 E HA -0.209 4.514 4.350 0.621 0.000 0.198 71 E C 1.937 178.448 176.600 -0.149 0.000 1.007 71 E CA 1.541 57.862 56.400 -0.131 0.000 0.809 71 E CB -0.396 29.216 29.700 -0.147 0.000 0.749 71 E HN 0.385 nan 8.360 nan 0.000 0.450 72 L N -0.146 120.962 121.223 -0.192 0.000 2.056 72 L HA -0.141 4.571 4.340 0.621 0.000 0.207 72 L C 2.543 179.303 176.870 -0.183 0.000 1.078 72 L CA 1.103 55.838 54.840 -0.176 0.000 0.749 72 L CB -0.231 41.738 42.059 -0.150 0.000 0.901 72 L HN 0.171 nan 8.230 nan 0.000 0.433 73 R N -0.058 120.245 120.500 -0.330 0.000 2.091 73 R HA -0.165 4.547 4.340 0.621 0.000 0.238 73 R C 2.138 178.468 176.300 0.051 0.000 1.136 73 R CA 1.288 57.285 56.100 -0.172 0.000 0.959 73 R CB -0.915 29.157 30.300 -0.380 0.000 0.856 73 R HN 0.401 nan 8.270 nan 0.000 0.437 74 L N 0.470 121.681 121.223 -0.020 0.000 2.005 74 L HA -0.162 4.551 4.340 0.621 0.000 0.207 74 L C 2.552 179.401 176.870 -0.034 0.000 1.072 74 L CA 1.168 55.950 54.840 -0.097 0.000 0.744 74 L CB -0.564 41.430 42.059 -0.109 0.000 0.895 74 L HN 0.096 nan 8.230 nan 0.000 0.433 75 L N -0.381 120.824 121.223 -0.031 0.000 2.012 75 L HA -0.242 4.470 4.340 0.621 0.000 0.210 75 L C 2.643 179.545 176.870 0.053 0.000 1.073 75 L CA 1.455 56.291 54.840 -0.006 0.000 0.748 75 L CB -0.577 41.453 42.059 -0.048 0.000 0.891 75 L HN 0.194 nan 8.230 nan 0.000 0.431 76 K N -0.930 119.512 120.400 0.071 0.000 2.103 76 K HA -0.251 4.441 4.320 0.621 0.000 0.207 76 K C 2.115 178.822 176.600 0.179 0.000 1.048 76 K CA 1.701 58.078 56.287 0.152 0.000 0.930 76 K CB -0.245 32.349 32.500 0.156 0.000 0.716 76 K HN 0.312 nan 8.250 nan 0.000 0.444 77 H N -0.456 118.663 119.070 0.082 0.000 2.470 77 H HA 0.097 4.904 4.556 0.418 0.000 0.289 77 H C 0.031 175.433 175.328 0.123 0.000 1.033 77 H CA 0.374 56.481 56.048 0.098 0.000 1.331 77 H CB 0.316 30.114 29.762 0.060 0.000 1.414 77 H HN -0.082 nan 8.280 nan 0.000 0.545 78 M N 1.795 121.494 119.600 0.166 0.000 2.350 78 M HA 0.096 4.948 4.480 0.621 0.000 0.338 78 M C -0.591 175.771 176.300 0.104 0.000 1.559 78 M CA 0.715 56.133 55.300 0.196 0.000 1.217 78 M CB 0.017 32.697 32.600 0.133 0.000 1.808 78 M HN 0.139 nan 8.290 nan 0.000 0.458 79 K N 2.762 123.221 120.400 0.099 0.000 2.827 79 K HA 0.362 5.054 4.320 0.621 0.000 0.186 79 K C -1.135 175.335 176.600 -0.216 0.000 1.093 79 K CA -0.299 55.975 56.287 -0.022 0.000 0.993 79 K CB 1.151 33.661 32.500 0.017 0.000 1.199 79 K HN 0.651 nan 8.250 nan 0.000 0.598 80 H N -0.107 118.676 119.070 -0.479 0.000 3.012 80 H HA 0.111 5.038 4.556 0.617 0.000 0.367 80 H C 0.458 175.597 175.328 -0.315 0.000 1.211 80 H CA -0.663 55.031 56.048 -0.589 0.000 1.139 80 H CB 1.505 30.501 29.762 -1.277 0.000 1.838 80 H HN 0.329 nan 8.280 nan 0.000 0.550 81 E N 1.950 121.906 120.200 -0.407 0.000 2.371 81 E HA -0.080 4.642 4.350 0.621 0.000 0.194 81 E C -0.256 176.316 176.600 -0.047 0.000 1.012 81 E CA 0.631 56.923 56.400 -0.181 0.000 0.860 81 E CB -0.083 29.499 29.700 -0.196 0.000 0.811 81 E HN 0.617 nan 8.360 nan 0.000 0.502 82 N N 0.635 119.436 118.700 0.168 0.000 2.378 82 N HA 0.185 5.298 4.740 0.621 0.000 0.243 82 N C -1.204 174.294 175.510 -0.020 0.000 1.137 82 N CA -0.104 52.965 53.050 0.032 0.000 0.862 82 N CB 1.281 39.750 38.487 -0.030 0.000 1.116 82 N HN -0.112 nan 8.380 nan 0.000 0.499 83 V N 0.885 120.796 119.914 -0.005 0.000 2.817 83 V HA 0.211 4.703 4.120 0.621 0.000 0.303 83 V C -0.130 175.965 176.094 0.002 0.000 1.151 83 V CA -1.046 61.239 62.300 -0.026 0.000 0.929 83 V CB 2.543 34.328 31.823 -0.063 0.000 1.030 83 V HN 0.191 nan 8.190 nan 0.000 0.427 84 I N 3.245 123.823 120.570 0.014 0.000 2.845 84 I HA 0.340 4.882 4.170 0.621 0.000 0.296 84 I C 0.820 176.961 176.117 0.040 0.000 1.216 84 I CA 1.080 62.398 61.300 0.032 0.000 1.438 84 I CB 0.610 38.621 38.000 0.017 0.000 1.342 84 I HN 0.813 nan 8.210 nan 0.000 0.577 85 G N 7.417 116.257 108.800 0.066 0.000 2.498 85 G HA2 0.487 4.820 3.960 0.621 0.000 0.312 85 G HA3 0.487 4.820 3.960 0.621 0.000 0.312 85 G C -1.384 173.535 174.900 0.031 0.000 1.230 85 G CA -0.729 44.409 45.100 0.064 0.000 0.968 85 G HN 0.540 nan 8.290 nan 0.000 0.481 86 L N 2.446 123.698 121.223 0.047 0.000 2.262 86 L HA 0.251 4.963 4.340 0.621 0.000 0.288 86 L C 0.518 177.446 176.870 0.097 0.000 1.035 86 L CA -0.716 54.138 54.840 0.024 0.000 0.820 86 L CB 1.460 43.527 42.059 0.013 0.000 1.204 86 L HN 0.385 nan 8.230 nan 0.000 0.424 87 L N 3.270 124.500 121.223 0.011 0.000 2.007 87 L HA 0.075 4.788 4.340 0.621 0.000 0.205 87 L C 0.734 177.790 176.870 0.310 0.000 1.073 87 L CA 1.509 56.400 54.840 0.085 0.000 0.744 87 L CB -0.567 41.468 42.059 -0.039 0.000 0.898 87 L HN 0.619 nan 8.230 nan 0.000 0.435 88 D N -2.505 117.969 120.400 0.123 0.000 2.581 88 D HA 0.475 5.488 4.640 0.621 0.000 0.232 88 D C -1.354 174.740 176.300 -0.342 0.000 1.143 88 D CA -0.386 53.678 54.000 0.107 0.000 0.881 88 D CB 2.560 43.566 40.800 0.342 0.000 1.500 88 D HN -0.210 nan 8.370 nan 0.000 0.458 89 V N 3.004 122.594 119.914 -0.540 0.000 2.733 89 V HA 0.848 5.340 4.120 0.621 0.000 0.306 89 V C -1.716 174.348 176.094 -0.050 0.000 1.084 89 V CA -0.510 61.542 62.300 -0.414 0.000 0.905 89 V CB 1.081 32.559 31.823 -0.576 0.000 1.010 89 V HN 0.540 nan 8.190 nan 0.000 0.424 90 F N 2.585 122.559 119.950 0.040 0.000 2.645 90 F HA 0.888 5.788 4.527 0.622 0.000 0.310 90 F C -0.671 175.324 175.800 0.325 0.000 1.102 90 F CA -0.697 57.405 58.000 0.170 0.000 0.952 90 F CB 1.778 40.909 39.000 0.219 0.000 1.326 90 F HN 0.529 nan 8.300 nan 0.000 0.456 91 T N 1.660 116.567 114.554 0.587 0.000 2.876 91 T HA 0.478 5.201 4.350 0.621 0.000 0.289 91 T C -1.978 172.947 174.700 0.376 0.000 1.014 91 T CA -2.080 60.361 62.100 0.567 0.000 0.986 91 T CB 1.759 70.940 68.868 0.523 0.000 1.021 91 T HN 0.575 nan 8.240 nan 0.000 0.458 92 P HA 0.082 nan 4.420 nan 0.000 0.222 92 P C 0.485 177.640 177.300 -0.241 0.000 1.147 92 P CA 0.268 63.065 63.100 -0.505 0.000 0.790 92 P CB -0.205 31.338 31.700 -0.261 0.000 0.780 93 A N 0.823 123.671 122.820 0.048 0.000 2.498 93 A HA 0.067 4.759 4.320 0.621 0.000 0.239 93 A C 1.461 179.102 177.584 0.095 0.000 1.068 93 A CA 0.096 52.197 52.037 0.106 0.000 0.766 93 A CB 0.110 19.273 19.000 0.271 0.000 1.003 93 A HN 0.009 nan 8.150 nan 0.000 0.497 94 R N 0.453 120.991 120.500 0.062 0.000 2.254 94 R HA 0.078 4.791 4.340 0.621 0.000 0.193 94 R C 0.351 176.704 176.300 0.089 0.000 0.929 94 R CA 1.030 57.173 56.100 0.071 0.000 1.038 94 R CB 0.136 30.456 30.300 0.033 0.000 1.009 94 R HN 0.862 nan 8.270 nan 0.000 0.512 95 S N -0.704 115.014 115.700 0.030 0.000 2.568 95 S HA 0.251 5.093 4.470 0.621 0.000 0.302 95 S C 1.035 175.441 174.600 -0.323 0.000 1.082 95 S CA -0.811 57.346 58.200 -0.072 0.000 1.009 95 S CB 2.007 65.173 63.200 -0.056 0.000 1.069 95 S HN 0.071 nan 8.310 nan 0.000 0.500 96 L N 0.672 121.510 121.223 -0.642 0.000 2.089 96 L HA -0.223 4.490 4.340 0.621 0.000 0.213 96 L C 2.231 178.932 176.870 -0.282 0.000 1.079 96 L CA 2.072 56.447 54.840 -0.776 0.000 0.758 96 L CB -0.511 41.230 42.059 -0.531 0.000 0.891 96 L HN 0.833 nan 8.230 nan 0.000 0.433 97 E N -0.177 119.922 120.200 -0.169 0.000 2.047 97 E HA -0.222 4.501 4.350 0.621 0.000 0.191 97 E C 2.032 178.609 176.600 -0.038 0.000 0.987 97 E CA 1.181 57.529 56.400 -0.085 0.000 0.799 97 E CB -0.138 29.525 29.700 -0.063 0.000 0.752 97 E HN 0.450 nan 8.360 nan 0.000 0.449 98 E N -0.082 120.108 120.200 -0.016 0.000 2.130 98 E HA -0.171 4.552 4.350 0.621 0.000 0.196 98 E C 0.090 176.753 176.600 0.105 0.000 0.998 98 E CA 0.173 56.593 56.400 0.035 0.000 0.806 98 E CB -0.191 29.535 29.700 0.043 0.000 0.738 98 E HN 0.136 nan 8.360 nan 0.000 0.459 99 F N 1.836 121.737 119.950 -0.082 0.000 2.477 99 F HA -0.136 4.761 4.527 0.618 0.000 0.392 99 F C 0.916 176.749 175.800 0.054 0.000 1.028 99 F CA 0.565 58.557 58.000 -0.013 0.000 1.069 99 F CB -0.115 38.806 39.000 -0.132 0.000 0.970 99 F HN -0.061 nan 8.300 nan 0.000 0.540 100 N N 2.738 121.432 118.700 -0.010 0.000 2.218 100 N HA 0.019 5.131 4.740 0.621 0.000 0.224 100 N C -0.854 174.605 175.510 -0.085 0.000 1.248 100 N CA 0.090 53.105 53.050 -0.057 0.000 0.875 100 N CB 0.695 39.178 38.487 -0.006 0.000 1.165 100 N HN 0.496 nan 8.380 nan 0.000 0.485 101 D N 0.992 121.385 120.400 -0.012 0.000 2.498 101 D HA 0.375 5.388 4.640 0.621 0.000 0.247 101 D C -0.645 175.655 176.300 -0.000 0.000 1.070 101 D CA -0.267 53.673 54.000 -0.099 0.000 0.842 101 D CB 3.417 44.177 40.800 -0.067 0.000 1.361 101 D HN -0.294 nan 8.370 nan 0.000 0.484 102 V N 2.540 122.276 119.914 -0.297 0.000 2.531 102 V HA 0.355 4.848 4.120 0.621 0.000 0.301 102 V C -1.193 174.582 176.094 -0.532 0.000 1.034 102 V CA -0.717 61.466 62.300 -0.195 0.000 0.865 102 V CB 1.238 33.003 31.823 -0.098 0.000 0.995 102 V HN 0.419 nan 8.190 nan 0.000 0.424 103 Y N 4.433 124.481 120.300 -0.420 0.000 2.429 103 Y HA 0.745 5.667 4.550 0.619 0.000 0.342 103 Y C -0.147 175.348 175.900 -0.675 0.000 1.004 103 Y CA -0.887 56.813 58.100 -0.666 0.000 1.075 103 Y CB 1.919 39.674 38.460 -1.175 0.000 1.214 103 Y HN 0.401 nan 8.280 nan 0.000 0.455 104 L N 3.524 124.561 121.223 -0.311 0.000 2.362 104 L HA 0.717 5.429 4.340 0.621 0.000 0.275 104 L C -1.135 175.611 176.870 -0.206 0.000 0.998 104 L CA -1.069 53.612 54.840 -0.263 0.000 0.820 104 L CB 1.820 43.761 42.059 -0.196 0.000 1.270 104 L HN 0.327 nan 8.230 nan 0.000 0.415 105 V N 1.857 121.658 119.914 -0.188 0.000 2.448 105 V HA 0.647 5.140 4.120 0.621 0.000 0.295 105 V C -0.054 175.982 176.094 -0.097 0.000 1.025 105 V CA -0.263 61.962 62.300 -0.124 0.000 0.859 105 V CB 1.875 33.645 31.823 -0.088 0.000 0.988 105 V HN 0.841 nan 8.190 nan 0.000 0.431 106 T N 2.111 116.615 114.554 -0.083 0.000 2.841 106 T HA 0.483 5.206 4.350 0.621 0.000 0.296 106 T C -0.696 173.957 174.700 -0.080 0.000 1.166 106 T CA -0.582 61.459 62.100 -0.098 0.000 1.007 106 T CB 1.079 69.918 68.868 -0.048 0.000 1.253 106 T HN 0.787 nan 8.240 nan 0.000 0.511 107 H N 1.038 120.114 119.070 0.010 0.000 3.001 107 H HA 0.260 5.187 4.556 0.619 0.000 0.334 107 H C 0.111 175.439 175.328 -0.000 0.000 1.034 107 H CA -0.125 55.926 56.048 0.004 0.000 1.420 107 H CB 0.357 30.118 29.762 -0.002 0.000 1.405 107 H HN 0.215 nan 8.280 nan 0.000 0.593 108 L N 3.461 124.758 121.223 0.123 0.000 2.360 108 L HA 0.050 4.763 4.340 0.621 0.000 0.276 108 L C 0.649 177.557 176.870 0.063 0.000 1.121 108 L CA 0.374 55.257 54.840 0.070 0.000 0.845 108 L CB 0.609 42.696 42.059 0.048 0.000 1.143 108 L HN 0.813 nan 8.230 nan 0.000 0.452 109 M N 2.692 122.317 119.600 0.042 0.000 2.447 109 M HA 0.365 5.217 4.480 0.621 0.000 0.255 109 M C 1.180 177.488 176.300 0.013 0.000 1.289 109 M CA 0.974 56.288 55.300 0.024 0.000 1.128 109 M CB 0.259 32.869 32.600 0.017 0.000 1.540 109 M HN 0.816 nan 8.290 nan 0.000 0.557 110 G N 0.757 109.566 108.800 0.015 0.000 4.766 110 G HA2 -0.304 4.029 3.960 0.621 0.000 0.314 110 G HA3 -0.304 4.029 3.960 0.621 0.000 0.314 110 G C 0.341 175.244 174.900 0.004 0.000 1.427 110 G CA 0.278 45.385 45.100 0.011 0.000 1.024 110 G HN 0.998 nan 8.290 nan 0.000 0.754 111 A N 1.568 124.389 122.820 0.001 0.000 2.316 111 A HA 0.633 5.325 4.320 0.621 0.000 0.284 111 A C 0.172 177.748 177.584 -0.014 0.000 1.115 111 A CA 0.918 52.953 52.037 -0.004 0.000 0.812 111 A CB 0.509 19.508 19.000 -0.002 0.000 1.064 111 A HN 1.327 nan 8.150 nan 0.000 0.489 112 D N 0.361 120.751 120.400 -0.017 0.000 2.449 112 D HA 0.270 5.283 4.640 0.621 0.000 0.250 112 D C 0.985 177.265 176.300 -0.033 0.000 1.050 112 D CA -0.858 53.124 54.000 -0.030 0.000 1.024 112 D CB 0.442 41.222 40.800 -0.034 0.000 1.218 112 D HN 0.234 nan 8.370 nan 0.000 0.566 113 L N 0.185 121.378 121.223 -0.049 0.000 2.081 113 L HA -0.252 4.460 4.340 0.621 0.000 0.212 113 L C 1.470 178.323 176.870 -0.028 0.000 1.080 113 L CA 1.714 56.525 54.840 -0.048 0.000 0.754 113 L CB -0.566 41.449 42.059 -0.074 0.000 0.893 113 L HN 0.478 nan 8.230 nan 0.000 0.433 114 N N 0.100 118.788 118.700 -0.020 0.000 2.043 114 N HA -0.254 4.859 4.740 0.621 0.000 0.193 114 N C 1.351 176.865 175.510 0.007 0.000 1.037 114 N CA 2.018 55.072 53.050 0.007 0.000 0.851 114 N CB -0.227 38.270 38.487 0.017 0.000 1.027 114 N HN 0.476 nan 8.380 nan 0.000 0.422 115 N N 0.090 118.790 118.700 -0.000 0.000 2.348 115 N HA -0.116 4.997 4.740 0.621 0.000 0.185 115 N C 0.916 176.423 175.510 -0.005 0.000 1.019 115 N CA 0.486 53.536 53.050 0.000 0.000 0.880 115 N CB 0.101 38.587 38.487 -0.002 0.000 0.965 115 N HN 0.226 nan 8.380 nan 0.000 0.437 116 I N 0.211 120.773 120.570 -0.013 0.000 2.315 116 I HA -0.092 4.451 4.170 0.621 0.000 0.233 116 I C 2.312 178.414 176.117 -0.025 0.000 1.067 116 I CA 0.645 61.931 61.300 -0.025 0.000 1.376 116 I CB -1.412 36.568 38.000 -0.033 0.000 1.143 116 I HN -0.035 nan 8.210 nan 0.000 0.421 117 V N 2.255 122.159 119.914 -0.017 0.000 2.764 117 V HA -0.274 4.219 4.120 0.621 0.000 0.261 117 V C 2.202 178.299 176.094 0.004 0.000 1.108 117 V CA 2.448 64.744 62.300 -0.006 0.000 1.129 117 V CB -0.626 31.204 31.823 0.012 0.000 0.701 117 V HN 0.635 nan 8.190 nan 0.000 0.495 118 K N -0.173 120.232 120.400 0.009 0.000 2.355 118 K HA 0.164 4.857 4.320 0.621 0.000 0.198 118 K C 0.646 177.250 176.600 0.007 0.000 1.039 118 K CA 0.887 57.183 56.287 0.015 0.000 1.075 118 K CB -0.330 32.188 32.500 0.031 0.000 0.870 118 K HN 0.570 nan 8.250 nan 0.000 0.540 119 C N -0.475 118.823 119.300 -0.003 0.000 3.202 119 C HA 0.488 5.320 4.460 0.621 0.000 0.237 119 C C -1.072 173.907 174.990 -0.018 0.000 2.183 119 C CA -0.755 58.260 59.018 -0.006 0.000 1.352 119 C CB -1.085 26.655 27.740 0.000 0.000 2.502 119 C HN 0.296 nan 8.230 nan 0.000 0.524 120 Q N 1.068 120.848 119.800 -0.034 0.000 2.280 120 Q HA 0.272 4.984 4.340 0.621 0.000 0.259 120 Q C -1.123 174.838 176.000 -0.064 0.000 0.964 120 Q CA -0.432 55.337 55.803 -0.057 0.000 0.844 120 Q CB 2.618 31.294 28.738 -0.103 0.000 1.334 120 Q HN 0.453 nan 8.270 nan 0.000 0.423 121 K N 3.109 123.485 120.400 -0.039 0.000 2.402 121 K HA 0.075 4.768 4.320 0.621 0.000 0.279 121 K C -1.057 175.512 176.600 -0.052 0.000 1.082 121 K CA 0.395 56.669 56.287 -0.022 0.000 1.080 121 K CB 0.000 32.504 32.500 0.006 0.000 0.899 121 K HN 0.473 nan 8.250 nan 0.000 0.469 122 L N 5.021 126.220 121.223 -0.041 0.000 2.292 122 L HA 0.260 4.973 4.340 0.621 0.000 0.284 122 L C 0.508 177.470 176.870 0.153 0.000 1.065 122 L CA -0.728 54.088 54.840 -0.040 0.000 0.806 122 L CB 1.521 43.568 42.059 -0.020 0.000 1.175 122 L HN 0.759 nan 8.230 nan 0.000 0.431 123 T N -0.083 114.722 114.554 0.417 0.000 2.698 123 T HA -0.056 4.666 4.350 0.621 0.000 0.295 123 T C 0.810 175.645 174.700 0.225 0.000 1.007 123 T CA -0.367 61.903 62.100 0.283 0.000 0.980 123 T CB 0.740 69.733 68.868 0.208 0.000 1.036 123 T HN 0.658 nan 8.240 nan 0.000 0.526 124 D N -0.761 119.727 120.400 0.148 0.000 2.317 124 D HA -0.062 4.951 4.640 0.621 0.000 0.211 124 D C 1.613 177.976 176.300 0.105 0.000 0.966 124 D CA 0.571 54.656 54.000 0.141 0.000 0.876 124 D CB 0.004 40.870 40.800 0.111 0.000 0.927 124 D HN 0.616 nan 8.370 nan 0.000 0.519 125 D N -1.178 119.261 120.400 0.066 0.000 2.120 125 D HA -0.167 4.846 4.640 0.621 0.000 0.202 125 D C 1.825 178.187 176.300 0.103 0.000 0.972 125 D CA 1.072 55.091 54.000 0.031 0.000 0.837 125 D CB -0.016 40.738 40.800 -0.076 0.000 0.989 125 D HN 0.265 nan 8.370 nan 0.000 0.469 126 H N 0.094 119.259 119.070 0.159 0.000 2.289 126 H HA -0.119 4.809 4.556 0.620 0.000 0.296 126 H C 2.412 177.844 175.328 0.173 0.000 1.091 126 H CA 1.652 57.811 56.048 0.185 0.000 1.274 126 H CB -0.630 29.210 29.762 0.130 0.000 1.364 126 H HN 0.114 nan 8.280 nan 0.000 0.490 127 V N 2.157 122.248 119.914 0.294 0.000 2.250 127 V HA -0.359 4.134 4.120 0.621 0.000 0.250 127 V C 2.791 179.070 176.094 0.308 0.000 1.060 127 V CA 2.536 64.991 62.300 0.258 0.000 1.030 127 V CB -0.877 31.107 31.823 0.267 0.000 0.643 127 V HN 0.584 nan 8.190 nan 0.000 0.445 128 Q N -0.604 119.342 119.800 0.244 0.000 2.135 128 Q HA -0.269 4.443 4.340 0.621 0.000 0.204 128 Q C 2.171 178.364 176.000 0.321 0.000 0.981 128 Q CA 2.345 58.293 55.803 0.242 0.000 0.856 128 Q CB -0.585 28.016 28.738 -0.228 0.000 0.902 128 Q HN 0.597 nan 8.270 nan 0.000 0.425 129 F N 1.040 120.917 119.950 -0.122 0.000 2.335 129 F HA 0.055 4.956 4.527 0.622 0.000 0.296 129 F C 1.593 177.293 175.800 -0.167 0.000 1.091 129 F CA 0.274 57.958 58.000 -0.526 0.000 1.399 129 F CB 0.005 38.692 39.000 -0.521 0.000 1.067 129 F HN -0.016 nan 8.300 nan 0.000 0.520 130 L N 0.291 121.441 121.223 -0.122 0.000 2.044 130 L HA -0.155 4.557 4.340 0.621 0.000 0.205 130 L C 2.387 179.180 176.870 -0.128 0.000 1.075 130 L CA 1.250 55.978 54.840 -0.187 0.000 0.747 130 L CB -1.359 40.674 42.059 -0.044 0.000 0.903 130 L HN 0.066 nan 8.230 nan 0.000 0.435 131 I N -1.471 119.126 120.570 0.046 0.000 2.226 131 I HA -0.309 4.234 4.170 0.621 0.000 0.245 131 I C 2.505 178.484 176.117 -0.230 0.000 1.100 131 I CA 1.135 62.459 61.300 0.039 0.000 1.374 131 I CB -1.552 36.647 38.000 0.332 0.000 1.057 131 I HN 0.280 nan 8.210 nan 0.000 0.413 132 Y N 2.124 122.147 120.300 -0.462 0.000 2.207 132 Y HA -0.277 4.648 4.550 0.625 0.000 0.287 132 Y C 2.597 178.223 175.900 -0.456 0.000 1.156 132 Y CA 1.911 59.539 58.100 -0.787 0.000 1.182 132 Y CB -0.296 37.850 38.460 -0.522 0.000 0.979 132 Y HN 0.298 nan 8.280 nan 0.000 0.521 133 Q N -0.215 119.307 119.800 -0.464 0.000 2.137 133 Q HA -0.076 4.636 4.340 0.621 0.000 0.198 133 Q C 2.315 178.081 176.000 -0.390 0.000 0.960 133 Q CA 1.629 57.148 55.803 -0.474 0.000 0.847 133 Q CB -0.083 28.387 28.738 -0.447 0.000 0.915 133 Q HN 0.553 nan 8.270 nan 0.000 0.448 134 I N 0.905 121.278 120.570 -0.329 0.000 2.118 134 I HA -0.336 4.206 4.170 0.621 0.000 0.241 134 I C 2.209 178.136 176.117 -0.317 0.000 1.070 134 I CA 1.379 62.512 61.300 -0.277 0.000 1.327 134 I CB -0.457 37.412 38.000 -0.217 0.000 1.034 134 I HN 0.180 nan 8.210 nan 0.000 0.405 135 L N 0.206 121.204 121.223 -0.375 0.000 2.046 135 L HA -0.184 4.529 4.340 0.621 0.000 0.208 135 L C 2.833 179.479 176.870 -0.372 0.000 1.077 135 L CA 1.284 55.908 54.840 -0.360 0.000 0.747 135 L CB -0.596 41.239 42.059 -0.374 0.000 0.896 135 L HN 0.237 nan 8.230 nan 0.000 0.432 136 R N 0.379 120.584 120.500 -0.491 0.000 2.066 136 R HA -0.130 4.583 4.340 0.621 0.000 0.232 136 R C 2.268 178.405 176.300 -0.272 0.000 1.131 136 R CA 1.520 57.404 56.100 -0.360 0.000 0.955 136 R CB -0.538 29.457 30.300 -0.509 0.000 0.851 136 R HN 0.356 nan 8.270 nan 0.000 0.432 137 G N 1.436 110.055 108.800 -0.302 0.000 2.446 137 G HA2 -0.271 4.062 3.960 0.621 0.000 0.217 137 G HA3 -0.271 4.062 3.960 0.621 0.000 0.217 137 G C 1.308 176.016 174.900 -0.321 0.000 1.168 137 G CA 0.601 45.459 45.100 -0.405 0.000 0.771 137 G HN 0.268 nan 8.290 nan 0.000 0.551 138 L N 0.691 121.727 121.223 -0.311 0.000 2.189 138 L HA -0.053 4.659 4.340 0.621 0.000 0.214 138 L C 2.667 179.300 176.870 -0.395 0.000 1.097 138 L CA 1.894 56.486 54.840 -0.414 0.000 0.764 138 L CB -0.292 41.486 42.059 -0.469 0.000 0.900 138 L HN 0.256 nan 8.230 nan 0.000 0.436 139 K N -1.693 118.560 120.400 -0.245 0.000 2.007 139 K HA -0.237 4.456 4.320 0.621 0.000 0.206 139 K C 2.304 178.876 176.600 -0.047 0.000 1.047 139 K CA 1.554 57.770 56.287 -0.119 0.000 0.937 139 K CB -0.410 32.059 32.500 -0.053 0.000 0.718 139 K HN 0.311 nan 8.250 nan 0.000 0.438 140 Y N 1.779 121.942 120.300 -0.228 0.000 2.097 140 Y HA -0.251 4.673 4.550 0.623 0.000 0.282 140 Y C 1.945 177.786 175.900 -0.098 0.000 1.152 140 Y CA 2.018 60.007 58.100 -0.185 0.000 1.136 140 Y CB -0.282 37.901 38.460 -0.461 0.000 0.975 140 Y HN 0.028 nan 8.280 nan 0.000 0.498 141 I N -0.222 120.344 120.570 -0.007 0.000 2.208 141 I HA -0.407 4.136 4.170 0.621 0.000 0.245 141 I C 2.302 178.470 176.117 0.085 0.000 1.097 141 I CA 1.986 63.288 61.300 0.004 0.000 1.363 141 I CB -0.659 37.388 38.000 0.078 0.000 1.051 141 I HN 0.413 nan 8.210 nan 0.000 0.413 142 H N -0.249 118.783 119.070 -0.064 0.000 2.423 142 H HA -0.109 4.816 4.556 0.615 0.000 0.297 142 H C 2.517 177.814 175.328 -0.052 0.000 1.075 142 H CA 1.192 57.216 56.048 -0.040 0.000 1.342 142 H CB 0.103 29.853 29.762 -0.020 0.000 1.395 142 H HN 0.398 nan 8.280 nan 0.000 0.530 143 S N 0.643 116.368 115.700 0.042 0.000 2.474 143 S HA -0.022 4.821 4.470 0.621 0.000 0.235 143 S C 1.983 176.558 174.600 -0.042 0.000 0.997 143 S CA 0.606 58.800 58.200 -0.011 0.000 0.949 143 S CB 0.064 63.243 63.200 -0.036 0.000 0.766 143 S HN 0.386 nan 8.310 nan 0.000 0.517 144 A N 0.525 123.298 122.820 -0.078 0.000 2.307 144 A HA 0.336 5.029 4.320 0.621 0.000 0.218 144 A C 0.740 178.333 177.584 0.015 0.000 1.228 144 A CA 0.403 52.414 52.037 -0.044 0.000 0.857 144 A CB -0.353 18.581 19.000 -0.110 0.000 0.897 144 A HN 0.377 nan 8.150 nan 0.000 0.495 145 D N -1.374 119.031 120.400 0.008 0.000 3.068 145 D HA -0.132 4.881 4.640 0.621 0.000 0.218 145 D C -0.328 175.982 176.300 0.017 0.000 1.145 145 D CA 0.868 54.874 54.000 0.009 0.000 0.896 145 D CB -1.498 39.319 40.800 0.029 0.000 1.105 145 D HN 0.548 nan 8.370 nan 0.000 0.423 146 I N 1.031 121.606 120.570 0.008 0.000 2.359 146 I HA 0.355 4.898 4.170 0.621 0.000 0.294 146 I C 0.923 177.046 176.117 0.010 0.000 0.987 146 I CA -0.691 60.612 61.300 0.005 0.000 1.225 146 I CB 1.448 39.426 38.000 -0.037 0.000 1.366 146 I HN -0.128 nan 8.210 nan 0.000 0.466 147 I N 4.980 125.541 120.570 -0.015 0.000 2.377 147 I HA 0.166 4.708 4.170 0.621 0.000 0.293 147 I C 1.155 177.318 176.117 0.076 0.000 0.987 147 I CA -0.515 60.775 61.300 -0.016 0.000 1.185 147 I CB 1.590 39.560 38.000 -0.051 0.000 1.341 147 I HN 0.693 nan 8.210 nan 0.000 0.455 148 H N 6.676 125.791 119.070 0.075 0.000 2.343 148 H HA 0.033 4.963 4.556 0.623 0.000 0.303 148 H C 1.161 176.483 175.328 -0.010 0.000 1.068 148 H CA 1.722 57.788 56.048 0.030 0.000 1.359 148 H CB 0.448 30.228 29.762 0.031 0.000 1.402 148 H HN 0.631 nan 8.280 nan 0.000 0.515 149 R N -0.895 119.730 120.500 0.208 0.000 3.884 149 R HA -0.187 4.525 4.340 0.621 0.000 0.464 149 R C -0.235 176.143 176.300 0.130 0.000 0.963 149 R CA 1.405 57.540 56.100 0.059 0.000 1.408 149 R CB -1.340 28.923 30.300 -0.060 0.000 2.054 149 R HN 0.318 nan 8.270 nan 0.000 0.522 150 D N 0.196 120.844 120.400 0.412 0.000 2.760 150 D HA 0.228 5.240 4.640 0.621 0.000 0.314 150 D C -0.476 175.847 176.300 0.037 0.000 1.464 150 D CA -0.197 53.944 54.000 0.234 0.000 0.797 150 D CB 0.367 41.285 40.800 0.197 0.000 1.149 150 D HN 0.097 nan 8.370 nan 0.000 0.455 151 L N 1.946 123.041 121.223 -0.213 0.000 2.584 151 L HA 0.071 4.784 4.340 0.621 0.000 0.272 151 L C 0.451 177.162 176.870 -0.264 0.000 1.195 151 L CA 0.873 55.479 54.840 -0.390 0.000 0.920 151 L CB 0.040 41.907 42.059 -0.320 0.000 1.173 151 L HN 0.109 nan 8.230 nan 0.000 0.489 152 K N 2.553 122.744 120.400 -0.350 0.000 2.607 152 K HA 0.424 5.117 4.320 0.621 0.000 0.287 152 K C -2.721 173.629 176.600 -0.418 0.000 0.996 152 K CA -1.534 54.407 56.287 -0.578 0.000 0.876 152 K CB 1.146 33.398 32.500 -0.413 0.000 1.496 152 K HN -0.124 nan 8.250 nan 0.000 0.415 153 P HA -0.166 nan 4.420 nan 0.000 0.220 153 P C 0.635 177.851 177.300 -0.140 0.000 1.148 153 P CA 1.301 64.263 63.100 -0.229 0.000 0.803 153 P CB 0.095 31.703 31.700 -0.154 0.000 0.782 154 S N -1.995 113.633 115.700 -0.120 0.000 2.561 154 S HA -0.006 4.837 4.470 0.621 0.000 0.225 154 S C 1.290 175.850 174.600 -0.066 0.000 0.977 154 S CA 0.515 58.672 58.200 -0.070 0.000 0.926 154 S CB -1.068 62.104 63.200 -0.048 0.000 0.769 154 S HN 0.260 nan 8.310 nan 0.000 0.533 155 N N 0.716 119.360 118.700 -0.093 0.000 2.251 155 N HA 0.335 5.447 4.740 0.621 0.000 0.217 155 N C -1.087 174.372 175.510 -0.084 0.000 1.124 155 N CA -0.062 52.952 53.050 -0.060 0.000 0.843 155 N CB 0.266 38.731 38.487 -0.037 0.000 1.024 155 N HN 0.324 nan 8.380 nan 0.000 0.501 156 L N 1.128 122.292 121.223 -0.099 0.000 2.377 156 L HA 0.549 5.261 4.340 0.621 0.000 0.270 156 L C -0.415 176.411 176.870 -0.074 0.000 0.991 156 L CA -0.851 53.928 54.840 -0.101 0.000 0.851 156 L CB 1.675 43.654 42.059 -0.134 0.000 1.218 156 L HN -0.078 nan 8.230 nan 0.000 0.420 157 A N 4.039 126.823 122.820 -0.059 0.000 2.354 157 A HA 0.662 5.354 4.320 0.621 0.000 0.281 157 A C -0.199 177.351 177.584 -0.056 0.000 1.174 157 A CA -0.261 51.749 52.037 -0.044 0.000 0.828 157 A CB 0.461 19.446 19.000 -0.026 0.000 1.099 157 A HN 0.430 nan 8.150 nan 0.000 0.516 158 V N 4.168 124.054 119.914 -0.046 0.000 2.540 158 V HA 0.361 4.853 4.120 0.621 0.000 0.302 158 V C -0.073 176.008 176.094 -0.022 0.000 1.035 158 V CA -0.978 61.294 62.300 -0.047 0.000 0.873 158 V CB 1.601 33.395 31.823 -0.049 0.000 0.992 158 V HN 1.077 nan 8.190 nan 0.000 0.428 159 N N 2.825 121.517 118.700 -0.014 0.000 2.538 159 N HA 0.222 5.335 4.740 0.621 0.000 0.292 159 N C 0.973 176.499 175.510 0.027 0.000 1.262 159 N CA -0.409 52.643 53.050 0.004 0.000 0.976 159 N CB 0.375 38.861 38.487 -0.001 0.000 1.161 159 N HN 0.742 nan 8.380 nan 0.000 0.598 160 E N -1.150 119.068 120.200 0.031 0.000 2.204 160 E HA -0.221 4.501 4.350 0.621 0.000 0.195 160 E C -0.157 176.486 176.600 0.072 0.000 0.990 160 E CA 1.394 57.821 56.400 0.046 0.000 0.821 160 E CB -0.438 29.284 29.700 0.036 0.000 0.750 160 E HN 0.562 nan 8.360 nan 0.000 0.477 161 D N 0.017 120.462 120.400 0.075 0.000 2.378 161 D HA 0.008 5.020 4.640 0.621 0.000 0.227 161 D C 0.038 176.463 176.300 0.207 0.000 1.012 161 D CA 0.447 54.516 54.000 0.116 0.000 0.905 161 D CB -0.194 40.667 40.800 0.102 0.000 0.895 161 D HN 0.253 nan 8.370 nan 0.000 0.532 162 C N 0.785 120.183 119.300 0.163 0.000 4.456 162 C HA -0.180 4.653 4.460 0.621 0.000 0.288 162 C C 0.329 175.376 174.990 0.095 0.000 1.374 162 C CA -0.115 59.012 59.018 0.182 0.000 1.956 162 C CB -2.044 25.908 27.740 0.355 0.000 1.255 162 C HN 0.350 nan 8.230 nan 0.000 0.788 163 E N -0.378 119.855 120.200 0.055 0.000 2.249 163 E HA 0.550 5.273 4.350 0.621 0.000 0.280 163 E C -0.156 176.365 176.600 -0.132 0.000 1.016 163 E CA -0.291 56.076 56.400 -0.055 0.000 0.830 163 E CB 1.388 31.102 29.700 0.025 0.000 1.081 163 E HN 0.584 nan 8.360 nan 0.000 0.395 164 L N 2.945 124.037 121.223 -0.218 0.000 2.346 164 L HA 0.477 5.189 4.340 0.621 0.000 0.274 164 L C -1.190 175.596 176.870 -0.141 0.000 1.007 164 L CA -0.523 54.204 54.840 -0.188 0.000 0.818 164 L CB 1.000 42.907 42.059 -0.254 0.000 1.284 164 L HN 0.372 nan 8.230 nan 0.000 0.424 165 K N 5.447 125.784 120.400 -0.104 0.000 2.427 165 K HA 0.514 5.206 4.320 0.621 0.000 0.252 165 K C -1.200 175.358 176.600 -0.071 0.000 0.931 165 K CA -0.654 55.588 56.287 -0.076 0.000 0.793 165 K CB 2.557 35.032 32.500 -0.041 0.000 1.211 165 K HN 0.485 nan 8.250 nan 0.000 0.426 166 I N 4.415 124.944 120.570 -0.067 0.000 2.575 166 I HA 0.251 4.793 4.170 0.621 0.000 0.285 166 I C 0.123 176.248 176.117 0.013 0.000 1.085 166 I CA -0.270 61.003 61.300 -0.045 0.000 1.403 166 I CB 0.316 38.285 38.000 -0.052 0.000 1.409 166 I HN 0.503 nan 8.210 nan 0.000 0.557 167 L N 2.295 123.549 121.223 0.051 0.000 2.656 167 L HA 0.806 5.518 4.340 0.621 0.000 0.252 167 L C -1.602 175.367 176.870 0.165 0.000 1.129 167 L CA -0.931 53.950 54.840 0.069 0.000 0.962 167 L CB 1.749 43.819 42.059 0.019 0.000 1.565 167 L HN 0.253 nan 8.230 nan 0.000 0.389 168 D N -0.874 119.556 120.400 0.050 0.000 2.780 168 D HA 0.728 5.740 4.640 0.621 0.000 0.242 168 D C -0.724 175.565 176.300 -0.018 0.000 1.135 168 D CA 0.138 54.148 54.000 0.016 0.000 0.859 168 D CB 2.537 43.260 40.800 -0.128 0.000 1.530 168 D HN 0.986 nan 8.370 nan 0.000 0.493 185 T N 1.727 116.192 114.554 -0.149 0.000 2.653 185 T HA -0.259 4.463 4.350 0.621 0.000 0.268 185 T C 2.146 176.873 174.700 0.045 0.000 1.035 185 T CA 2.478 64.591 62.100 0.022 0.000 1.154 185 T CB -0.329 68.551 68.868 0.021 0.000 0.862 185 T HN 0.858 nan 8.240 nan 0.000 0.441 186 R N 0.237 120.711 120.500 -0.042 0.000 2.117 186 R HA -0.134 4.579 4.340 0.621 0.000 0.243 186 R C 2.064 178.430 176.300 0.111 0.000 1.143 186 R CA 1.716 57.801 56.100 -0.024 0.000 0.968 186 R CB -0.907 29.379 30.300 -0.024 0.000 0.863 186 R HN 0.393 nan 8.270 nan 0.000 0.444 187 W N 0.568 121.805 121.300 -0.105 0.000 2.341 187 W HA -0.123 4.909 4.660 0.621 0.000 0.283 187 W C 1.105 177.416 176.519 -0.348 0.000 1.215 187 W CA 0.364 57.535 57.345 -0.291 0.000 1.211 187 W CB -0.784 28.325 29.460 -0.585 0.000 1.131 187 W HN 0.198 nan 8.180 nan 0.000 0.552 188 Y N -1.225 119.280 120.300 0.341 0.000 2.467 188 Y HA 0.267 5.190 4.550 0.622 0.000 0.250 188 Y C 1.321 177.400 175.900 0.299 0.000 1.155 188 Y CA -0.455 57.826 58.100 0.300 0.000 1.249 188 Y CB -0.088 38.482 38.460 0.184 0.000 1.146 188 Y HN -0.456 nan 8.280 nan 0.000 0.524 189 R N 1.752 122.413 120.500 0.268 0.000 2.340 189 R HA 0.444 5.157 4.340 0.621 0.000 0.300 189 R C 0.308 176.566 176.300 -0.070 0.000 1.069 189 R CA -0.241 55.907 56.100 0.080 0.000 0.984 189 R CB 0.895 31.159 30.300 -0.060 0.000 1.003 189 R HN 0.202 nan 8.270 nan 0.000 0.459 190 A N 5.997 128.665 122.820 -0.254 0.000 2.586 190 A HA 0.050 4.743 4.320 0.621 0.000 0.231 190 A C -1.047 176.149 177.584 -0.647 0.000 1.055 190 A CA -0.772 50.781 52.037 -0.806 0.000 0.756 190 A CB -0.076 18.612 19.000 -0.519 0.000 0.988 190 A HN 0.521 nan 8.150 nan 0.000 0.509 191 P HA -0.233 nan 4.420 nan 0.000 0.215 191 P C 1.131 178.281 177.300 -0.251 0.000 1.153 191 P CA 1.734 64.553 63.100 -0.468 0.000 0.853 191 P CB -0.012 31.399 31.700 -0.482 0.000 0.788 192 E N 0.962 121.002 120.200 -0.265 0.000 2.268 192 E HA -0.121 4.602 4.350 0.621 0.000 0.195 192 E C 1.767 178.429 176.600 0.103 0.000 0.995 192 E CA 0.873 57.225 56.400 -0.080 0.000 0.836 192 E CB -0.918 28.525 29.700 -0.429 0.000 0.763 192 E HN 0.342 nan 8.360 nan 0.000 0.491 193 I N 0.157 120.711 120.570 -0.026 0.000 3.646 193 I HA 0.069 4.611 4.170 0.621 0.000 0.301 193 I C 2.044 178.156 176.117 -0.008 0.000 1.276 193 I CA 0.252 61.562 61.300 0.017 0.000 1.254 193 I CB -0.221 37.583 38.000 -0.327 0.000 1.020 193 I HN 0.021 nan 8.210 nan 0.000 0.473 194 M N -0.190 119.386 119.600 -0.041 0.000 2.308 194 M HA 0.241 5.093 4.480 0.621 0.000 0.269 194 M C 0.623 176.941 176.300 0.030 0.000 1.040 194 M CA 0.278 55.543 55.300 -0.058 0.000 1.024 194 M CB 0.925 33.396 32.600 -0.216 0.000 1.465 194 M HN 0.131 nan 8.290 nan 0.000 0.517 195 L N 1.414 122.686 121.223 0.082 0.000 2.923 195 L HA 0.217 4.929 4.340 0.621 0.000 0.231 195 L C 0.120 177.097 176.870 0.179 0.000 1.300 195 L CA -0.518 54.387 54.840 0.108 0.000 1.184 195 L CB -0.691 41.452 42.059 0.140 0.000 1.511 195 L HN 0.187 nan 8.230 nan 0.000 0.448 196 N N 1.670 120.466 118.700 0.161 0.000 1.754 196 N HA -0.260 4.852 4.740 0.621 0.000 0.295 196 N C 0.620 176.233 175.510 0.171 0.000 1.315 196 N CA 0.550 53.714 53.050 0.189 0.000 0.950 196 N CB 0.056 38.614 38.487 0.119 0.000 1.311 196 N HN 0.576 nan 8.380 nan 0.000 0.479 197 W N 5.385 126.667 121.300 -0.030 0.000 2.762 197 W HA 0.058 5.091 4.660 0.621 0.000 0.265 197 W C 0.700 176.998 176.519 -0.368 0.000 1.263 197 W CA 0.164 57.434 57.345 -0.126 0.000 1.411 197 W CB -0.254 29.171 29.460 -0.058 0.000 1.065 197 W HN 0.641 nan 8.180 nan 0.000 0.609 198 M N 2.190 121.622 119.600 -0.279 0.000 3.543 198 M HA -0.293 4.560 4.480 0.621 0.000 0.161 198 M C -0.687 175.105 176.300 -0.846 0.000 1.453 198 M CA 1.523 56.357 55.300 -0.776 0.000 0.944 198 M CB -1.236 31.114 32.600 -0.416 0.000 1.310 198 M HN 0.111 nan 8.290 nan 0.000 0.519 199 H N 1.477 120.250 119.070 -0.495 0.000 3.329 199 H HA 0.125 5.053 4.556 0.620 0.000 0.234 199 H C -0.463 174.682 175.328 -0.306 0.000 0.957 199 H CA 0.401 56.306 56.048 -0.238 0.000 1.066 199 H CB 0.112 29.923 29.762 0.082 0.000 1.435 199 H HN 0.751 nan 8.280 nan 0.000 0.513 200 Y N 3.167 123.425 120.300 -0.069 0.000 2.543 200 Y HA -0.281 4.640 4.550 0.618 0.000 0.201 200 Y C 1.175 177.013 175.900 -0.104 0.000 1.714 200 Y CA 0.217 58.228 58.100 -0.148 0.000 1.392 200 Y CB -1.010 37.388 38.460 -0.103 0.000 2.025 200 Y HN 0.448 nan 8.280 nan 0.000 0.264 201 N N 2.527 121.239 118.700 0.020 0.000 2.364 201 N HA 0.062 5.174 4.740 0.621 0.000 0.264 201 N C 0.625 176.113 175.510 -0.037 0.000 1.263 201 N CA 0.024 53.068 53.050 -0.010 0.000 0.959 201 N CB 0.455 38.925 38.487 -0.028 0.000 1.204 201 N HN 0.761 nan 8.380 nan 0.000 0.550 202 Q N -1.181 118.545 119.800 -0.124 0.000 2.364 202 Q HA -0.084 4.628 4.340 0.621 0.000 0.209 202 Q C 0.906 176.862 176.000 -0.074 0.000 0.977 202 Q CA 1.637 57.249 55.803 -0.319 0.000 0.885 202 Q CB -0.441 27.914 28.738 -0.637 0.000 0.941 202 Q HN 0.869 nan 8.270 nan 0.000 0.464 203 T N -2.352 112.214 114.554 0.020 0.000 3.219 203 T HA 0.099 4.822 4.350 0.621 0.000 0.249 203 T C 1.723 176.494 174.700 0.119 0.000 1.099 203 T CA 0.390 62.553 62.100 0.105 0.000 0.988 203 T CB -0.246 68.676 68.868 0.089 0.000 0.999 203 T HN 0.202 nan 8.240 nan 0.000 0.550 204 V N -0.817 119.132 119.914 0.059 0.000 2.594 204 V HA -0.097 4.396 4.120 0.621 0.000 0.253 204 V C 2.003 178.181 176.094 0.140 0.000 1.069 204 V CA 1.643 63.967 62.300 0.040 0.000 1.082 204 V CB -0.638 31.119 31.823 -0.111 0.000 0.680 204 V HN 0.271 nan 8.190 nan 0.000 0.469 205 D N 0.591 121.089 120.400 0.163 0.000 2.137 205 D HA 0.036 5.048 4.640 0.621 0.000 0.202 205 D C 2.235 178.616 176.300 0.136 0.000 0.970 205 D CA 1.182 55.281 54.000 0.165 0.000 0.837 205 D CB -0.083 40.877 40.800 0.266 0.000 0.981 205 D HN 0.382 nan 8.370 nan 0.000 0.475 206 I N 0.609 121.273 120.570 0.157 0.000 2.335 206 I HA -0.227 4.316 4.170 0.621 0.000 0.251 206 I C 2.325 178.527 176.117 0.141 0.000 1.129 206 I CA 0.716 62.081 61.300 0.107 0.000 1.402 206 I CB -0.919 37.146 38.000 0.109 0.000 1.069 206 I HN 0.285 nan 8.210 nan 0.000 0.424 207 W N 2.302 123.629 121.300 0.044 0.000 2.355 207 W HA -0.217 4.814 4.660 0.619 0.000 0.309 207 W C 2.542 179.121 176.519 0.099 0.000 1.206 207 W CA 1.920 59.306 57.345 0.068 0.000 1.284 207 W CB -0.181 29.309 29.460 0.050 0.000 1.145 207 W HN 0.135 nan 8.180 nan 0.000 0.502 208 S N 0.869 116.756 115.700 0.313 0.000 2.368 208 S HA -0.189 4.653 4.470 0.621 0.000 0.225 208 S C 1.864 176.519 174.600 0.092 0.000 1.030 208 S CA 1.671 60.022 58.200 0.250 0.000 0.999 208 S CB -0.962 62.348 63.200 0.182 0.000 0.844 208 S HN 0.121 nan 8.310 nan 0.000 0.459 209 V N 2.240 122.165 119.914 0.018 0.000 2.282 209 V HA -0.201 4.292 4.120 0.621 0.000 0.249 209 V C 2.738 178.798 176.094 -0.056 0.000 1.057 209 V CA 2.046 64.324 62.300 -0.037 0.000 1.032 209 V CB -1.743 30.049 31.823 -0.052 0.000 0.645 209 V HN 0.593 nan 8.190 nan 0.000 0.447 210 G N -1.129 107.607 108.800 -0.107 0.000 2.446 210 G HA2 -0.303 4.029 3.960 0.621 0.000 0.217 210 G HA3 -0.303 4.029 3.960 0.621 0.000 0.217 210 G C 1.743 176.540 174.900 -0.171 0.000 1.168 210 G CA 1.404 46.390 45.100 -0.190 0.000 0.771 210 G HN 0.539 nan 8.290 nan 0.000 0.551 211 C N 0.094 119.318 119.300 -0.127 0.000 2.413 211 C HA 0.004 4.837 4.460 0.621 0.000 0.277 211 C C 2.853 177.915 174.990 0.120 0.000 1.265 211 C CA 0.619 59.650 59.018 0.021 0.000 1.752 211 C CB -0.969 26.927 27.740 0.261 0.000 1.998 211 C HN 0.479 nan 8.230 nan 0.000 0.489 212 I N 0.231 120.870 120.570 0.115 0.000 2.233 212 I HA -0.236 4.306 4.170 0.621 0.000 0.243 212 I C 2.595 178.719 176.117 0.012 0.000 1.093 212 I CA 1.608 62.949 61.300 0.068 0.000 1.380 212 I CB -0.451 37.524 38.000 -0.043 0.000 1.067 212 I HN 0.334 nan 8.210 nan 0.000 0.413 213 M N 0.839 120.421 119.600 -0.030 0.000 2.082 213 M HA -0.287 4.566 4.480 0.621 0.000 0.258 213 M C 2.400 178.649 176.300 -0.086 0.000 1.069 213 M CA 2.445 57.718 55.300 -0.045 0.000 1.102 213 M CB -0.215 32.338 32.600 -0.078 0.000 1.336 213 M HN 0.252 nan 8.290 nan 0.000 0.404 214 A N 0.199 122.926 122.820 -0.155 0.000 1.892 214 A HA -0.295 4.398 4.320 0.621 0.000 0.218 214 A C 1.992 179.573 177.584 -0.005 0.000 1.188 214 A CA 2.287 54.224 52.037 -0.167 0.000 0.631 214 A CB -1.182 17.734 19.000 -0.140 0.000 0.822 214 A HN 0.785 nan 8.150 nan 0.000 0.447 215 E N -0.146 120.063 120.200 0.015 0.000 2.153 215 E HA -0.163 4.560 4.350 0.621 0.000 0.194 215 E C 1.898 178.523 176.600 0.041 0.000 0.988 215 E CA 1.047 57.472 56.400 0.042 0.000 0.811 215 E CB -0.238 29.523 29.700 0.101 0.000 0.746 215 E HN 0.652 nan 8.360 nan 0.000 0.466 216 L N 0.440 121.684 121.223 0.035 0.000 2.017 216 L HA -0.194 4.518 4.340 0.621 0.000 0.208 216 L C 2.632 179.531 176.870 0.048 0.000 1.073 216 L CA 0.993 55.858 54.840 0.041 0.000 0.745 216 L CB -0.523 41.566 42.059 0.051 0.000 0.894 216 L HN 0.280 nan 8.230 nan 0.000 0.432 217 L N -1.076 120.171 121.223 0.040 0.000 2.191 217 L HA -0.194 4.518 4.340 0.621 0.000 0.212 217 L C 2.220 179.131 176.870 0.069 0.000 1.103 217 L CA 1.243 56.115 54.840 0.053 0.000 0.769 217 L CB -0.417 41.650 42.059 0.014 0.000 0.908 217 L HN 0.295 nan 8.230 nan 0.000 0.438 218 T N -2.564 112.028 114.554 0.063 0.000 3.028 218 T HA 0.237 4.959 4.350 0.621 0.000 0.250 218 T C 1.200 175.913 174.700 0.021 0.000 0.979 218 T CA 0.694 62.828 62.100 0.057 0.000 1.004 218 T CB 0.895 69.817 68.868 0.089 0.000 1.120 218 T HN 0.447 nan 8.240 nan 0.000 0.482 219 G N 1.947 110.760 108.800 0.021 0.000 2.217 219 G HA2 -0.207 4.126 3.960 0.621 0.000 0.246 219 G HA3 -0.207 4.126 3.960 0.621 0.000 0.246 219 G C 0.141 175.040 174.900 -0.001 0.000 0.990 219 G CA -0.050 45.056 45.100 0.011 0.000 0.627 219 G HN 0.523 nan 8.290 nan 0.000 0.522 220 R N 0.453 120.941 120.500 -0.020 0.000 2.670 220 R HA 0.571 5.284 4.340 0.621 0.000 0.289 220 R C -0.235 176.015 176.300 -0.083 0.000 0.965 220 R CA -0.408 55.656 56.100 -0.060 0.000 0.899 220 R CB 1.192 31.434 30.300 -0.097 0.000 1.173 220 R HN 0.107 nan 8.270 nan 0.000 0.456 221 T N 3.382 117.861 114.554 -0.125 0.000 2.800 221 T HA -0.080 4.642 4.350 0.621 0.000 0.283 221 T C 1.393 175.916 174.700 -0.296 0.000 0.999 221 T CA -0.016 61.959 62.100 -0.209 0.000 1.176 221 T CB 0.246 68.839 68.868 -0.459 0.000 0.973 221 T HN 0.343 nan 8.240 nan 0.000 0.519 222 L N 3.471 124.505 121.223 -0.315 0.000 1.989 222 L HA 0.120 4.833 4.340 0.621 0.000 0.211 222 L C 0.643 177.066 176.870 -0.745 0.000 1.071 222 L CA 1.764 56.253 54.840 -0.585 0.000 0.749 222 L CB -0.344 41.282 42.059 -0.722 0.000 0.890 222 L HN 0.738 nan 8.230 nan 0.000 0.431 223 F N 0.799 120.612 119.950 -0.228 0.000 2.531 223 F HA 0.340 5.239 4.527 0.620 0.000 0.333 223 F C -2.024 173.496 175.800 -0.466 0.000 1.292 223 F CA -1.631 56.232 58.000 -0.229 0.000 1.184 223 F CB 0.666 39.630 39.000 -0.059 0.000 1.426 223 F HN 0.036 nan 8.300 nan 0.000 0.559 224 P HA 0.114 nan 4.420 nan 0.000 0.231 224 P C 0.595 177.656 177.300 -0.399 0.000 1.811 224 P CA 0.175 62.637 63.100 -1.063 0.000 1.051 224 P CB 0.287 31.405 31.700 -0.971 0.000 1.951 225 G N 1.187 109.922 108.800 -0.109 0.000 2.368 225 G HA2 -0.071 4.262 3.960 0.621 0.000 0.233 225 G HA3 -0.071 4.262 3.960 0.621 0.000 0.233 225 G C 1.148 176.182 174.900 0.224 0.000 1.267 225 G CA 0.022 45.186 45.100 0.106 0.000 0.873 225 G HN 0.313 nan 8.290 nan 0.000 0.539 226 T N 0.440 115.086 114.554 0.154 0.000 3.023 226 T HA 0.114 4.836 4.350 0.621 0.000 0.266 226 T C 0.644 175.447 174.700 0.172 0.000 1.093 226 T CA 1.583 63.782 62.100 0.165 0.000 1.129 226 T CB -0.343 68.583 68.868 0.098 0.000 0.899 226 T HN 0.902 nan 8.240 nan 0.000 0.491 227 D N -2.696 117.808 120.400 0.174 0.000 2.992 227 D HA 0.187 5.200 4.640 0.621 0.000 0.349 227 D C 0.285 176.727 176.300 0.236 0.000 1.393 227 D CA -0.741 53.372 54.000 0.189 0.000 0.887 227 D CB -0.067 40.795 40.800 0.103 0.000 1.447 227 D HN 0.059 nan 8.370 nan 0.000 0.524 228 H N -0.842 118.239 119.070 0.018 0.000 2.546 228 H HA 0.073 5.001 4.556 0.621 0.000 0.277 228 H C 0.920 176.218 175.328 -0.050 0.000 1.004 228 H CA 0.178 56.218 56.048 -0.012 0.000 1.231 228 H CB 0.412 30.156 29.762 -0.030 0.000 1.382 228 H HN 0.188 nan 8.280 nan 0.000 0.580 229 I N 0.645 121.262 120.570 0.080 0.000 2.429 229 I HA -0.157 4.386 4.170 0.621 0.000 0.247 229 I C 2.036 178.177 176.117 0.039 0.000 1.099 229 I CA 0.935 62.240 61.300 0.009 0.000 1.422 229 I CB -0.592 37.418 38.000 0.016 0.000 1.112 229 I HN 0.159 nan 8.210 nan 0.000 0.430 230 D N 0.402 120.840 120.400 0.063 0.000 2.106 230 D HA -0.232 4.780 4.640 0.621 0.000 0.191 230 D C 2.135 178.458 176.300 0.039 0.000 0.997 230 D CA 1.294 55.331 54.000 0.061 0.000 0.834 230 D CB 0.097 40.942 40.800 0.075 0.000 0.956 230 D HN 0.091 nan 8.370 nan 0.000 0.448 231 Q N -0.155 119.667 119.800 0.037 0.000 2.118 231 Q HA -0.194 4.519 4.340 0.621 0.000 0.211 231 Q C 2.568 178.512 176.000 -0.093 0.000 0.998 231 Q CA 1.109 56.903 55.803 -0.016 0.000 0.872 231 Q CB -0.692 28.019 28.738 -0.045 0.000 0.925 231 Q HN 0.422 nan 8.270 nan 0.000 0.414 232 L N 0.186 121.365 121.223 -0.072 0.000 2.072 232 L HA -0.178 4.535 4.340 0.621 0.000 0.205 232 L C 2.463 179.328 176.870 -0.009 0.000 1.079 232 L CA 1.049 55.846 54.840 -0.071 0.000 0.752 232 L CB -0.235 41.789 42.059 -0.057 0.000 0.906 232 L HN 0.184 nan 8.230 nan 0.000 0.436 233 K N -0.041 120.385 120.400 0.044 0.000 2.020 233 K HA -0.221 4.471 4.320 0.621 0.000 0.212 233 K C 2.051 178.670 176.600 0.031 0.000 1.050 233 K CA 1.428 57.753 56.287 0.063 0.000 0.929 233 K CB -0.323 32.221 32.500 0.073 0.000 0.714 233 K HN 0.263 nan 8.250 nan 0.000 0.443 234 L N 0.728 121.959 121.223 0.012 0.000 2.056 234 L HA -0.179 4.534 4.340 0.621 0.000 0.207 234 L C 2.417 179.275 176.870 -0.021 0.000 1.078 234 L CA 1.157 56.034 54.840 0.062 0.000 0.749 234 L CB -0.471 41.664 42.059 0.127 0.000 0.901 234 L HN 0.211 nan 8.230 nan 0.000 0.433 235 I N -0.226 120.121 120.570 -0.372 0.000 2.226 235 I HA -0.319 4.224 4.170 0.621 0.000 0.245 235 I C 2.450 178.517 176.117 -0.085 0.000 1.100 235 I CA 1.306 62.252 61.300 -0.590 0.000 1.374 235 I CB -0.294 37.386 38.000 -0.533 0.000 1.057 235 I HN 0.234 nan 8.210 nan 0.000 0.413 236 L N 0.141 121.350 121.223 -0.022 0.000 2.141 236 L HA -0.172 4.541 4.340 0.621 0.000 0.209 236 L C 2.734 179.651 176.870 0.080 0.000 1.094 236 L CA 1.150 56.021 54.840 0.052 0.000 0.763 236 L CB -0.626 41.467 42.059 0.056 0.000 0.908 236 L HN 0.209 nan 8.230 nan 0.000 0.437 237 R N 0.015 120.561 120.500 0.077 0.000 2.117 237 R HA -0.216 4.496 4.340 0.621 0.000 0.243 237 R C 2.215 178.575 176.300 0.099 0.000 1.143 237 R CA 1.541 57.689 56.100 0.080 0.000 0.968 237 R CB -0.133 30.210 30.300 0.072 0.000 0.863 237 R HN 0.197 nan 8.270 nan 0.000 0.444 238 L N -0.497 120.825 121.223 0.164 0.000 2.084 238 L HA -0.054 4.658 4.340 0.621 0.000 0.202 238 L C 1.895 178.886 176.870 0.202 0.000 1.074 238 L CA 1.095 56.022 54.840 0.144 0.000 0.757 238 L CB 0.105 42.282 42.059 0.196 0.000 0.918 238 L HN 0.054 nan 8.230 nan 0.000 0.444 239 V N -2.107 117.967 119.914 0.267 0.000 3.406 239 V HA 0.468 4.961 4.120 0.621 0.000 0.263 239 V C 1.038 177.260 176.094 0.213 0.000 1.172 239 V CA 0.084 62.572 62.300 0.313 0.000 1.140 239 V CB -1.636 30.416 31.823 0.381 0.000 0.784 239 V HN 0.539 nan 8.190 nan 0.000 0.467 240 G N 1.485 110.379 108.800 0.157 0.000 2.722 240 G HA2 -0.080 4.252 3.960 0.621 0.000 0.686 240 G HA3 -0.080 4.252 3.960 0.621 0.000 0.686 240 G C -0.146 174.812 174.900 0.096 0.000 1.282 240 G CA -0.276 44.891 45.100 0.112 0.000 0.817 240 G HN 1.357 nan 8.290 nan 0.000 0.605 241 T N 0.711 115.308 114.554 0.071 0.000 2.934 241 T HA 0.419 5.142 4.350 0.621 0.000 0.321 241 T C -1.731 173.008 174.700 0.065 0.000 1.080 241 T CA 0.124 62.260 62.100 0.060 0.000 1.132 241 T CB 0.691 69.581 68.868 0.037 0.000 1.039 241 T HN 0.625 nan 8.240 nan 0.000 0.543 242 P HA 0.412 nan 4.420 nan 0.000 0.281 242 P C 0.349 177.681 177.300 0.054 0.000 1.252 242 P CA -0.248 62.893 63.100 0.067 0.000 0.778 242 P CB 0.658 32.404 31.700 0.077 0.000 0.895 243 G N 1.538 110.369 108.800 0.051 0.000 2.451 243 G HA2 0.406 4.739 3.960 0.621 0.000 0.303 243 G HA3 0.406 4.739 3.960 0.621 0.000 0.303 243 G C 1.063 175.987 174.900 0.040 0.000 1.166 243 G CA -0.108 45.017 45.100 0.041 0.000 0.884 243 G HN 0.523 nan 8.290 nan 0.000 0.514 244 A N 0.340 123.179 122.820 0.032 0.000 1.762 244 A HA -0.389 4.304 4.320 0.621 0.000 0.285 244 A C 2.094 179.699 177.584 0.035 0.000 2.926 244 A CA 2.855 54.909 52.037 0.029 0.000 0.873 244 A CB -1.275 17.739 19.000 0.023 0.000 0.820 244 A HN 0.896 nan 8.150 nan 0.000 0.524 245 E N -0.946 119.276 120.200 0.036 0.000 2.171 245 E HA -0.194 4.528 4.350 0.621 0.000 0.197 245 E C 1.919 178.549 176.600 0.051 0.000 0.997 245 E CA 1.353 57.776 56.400 0.039 0.000 0.810 245 E CB -0.182 29.540 29.700 0.037 0.000 0.738 245 E HN 0.655 nan 8.360 nan 0.000 0.467 246 L N 0.554 121.813 121.223 0.059 0.000 2.127 246 L HA -0.023 4.689 4.340 0.621 0.000 0.203 246 L C 2.379 179.303 176.870 0.090 0.000 1.080 246 L CA 0.669 55.557 54.840 0.080 0.000 0.768 246 L CB -0.303 41.806 42.059 0.082 0.000 0.924 246 L HN 0.295 nan 8.230 nan 0.000 0.444 247 L N -0.014 121.249 121.223 0.068 0.000 2.187 247 L HA -0.267 4.446 4.340 0.621 0.000 0.213 247 L C 2.504 179.399 176.870 0.042 0.000 1.100 247 L CA 1.088 55.962 54.840 0.055 0.000 0.765 247 L CB -0.531 41.550 42.059 0.038 0.000 0.904 247 L HN 0.249 nan 8.230 nan 0.000 0.437 248 K N 0.610 121.035 120.400 0.042 0.000 2.074 248 K HA -0.211 4.482 4.320 0.621 0.000 0.209 248 K C 1.776 178.397 176.600 0.036 0.000 1.048 248 K CA 1.602 57.908 56.287 0.032 0.000 0.926 248 K CB -0.052 32.468 32.500 0.033 0.000 0.713 248 K HN 0.356 nan 8.250 nan 0.000 0.444 249 K N 0.237 120.681 120.400 0.073 0.000 2.404 249 K HA 0.124 4.816 4.320 0.621 0.000 0.194 249 K C 0.103 176.747 176.600 0.073 0.000 1.023 249 K CA 0.107 56.456 56.287 0.103 0.000 1.094 249 K CB 0.339 32.947 32.500 0.179 0.000 0.841 249 K HN 0.084 nan 8.250 nan 0.000 0.523 250 I N 1.671 122.251 120.570 0.017 0.000 2.294 250 I HA -0.022 4.521 4.170 0.621 0.000 0.295 250 I C 1.565 177.574 176.117 -0.180 0.000 1.098 250 I CA -0.255 60.964 61.300 -0.135 0.000 1.277 250 I CB 1.214 39.182 38.000 -0.054 0.000 1.434 250 I HN 0.061 nan 8.210 nan 0.000 0.498 251 S N 4.521 120.055 115.700 -0.278 0.000 2.378 251 S HA -0.176 4.666 4.470 0.621 0.000 0.221 251 S C 1.353 175.848 174.600 -0.176 0.000 1.037 251 S CA 1.532 59.606 58.200 -0.211 0.000 1.069 251 S CB -0.065 62.986 63.200 -0.249 0.000 1.006 251 S HN 0.730 nan 8.310 nan 0.000 0.423 252 S N 1.024 116.588 115.700 -0.227 0.000 2.544 252 S HA 0.050 4.892 4.470 0.621 0.000 0.290 252 S C 0.861 175.404 174.600 -0.095 0.000 1.276 252 S CA 0.162 58.269 58.200 -0.154 0.000 1.075 252 S CB 0.717 63.814 63.200 -0.172 0.000 0.849 252 S HN 0.524 nan 8.310 nan 0.000 0.494 253 E N 4.307 124.468 120.200 -0.064 0.000 2.085 253 E HA -0.119 4.603 4.350 0.621 0.000 0.194 253 E C 1.967 178.558 176.600 -0.016 0.000 0.994 253 E CA 2.079 58.458 56.400 -0.036 0.000 0.801 253 E CB -0.638 29.044 29.700 -0.029 0.000 0.743 253 E HN 0.827 nan 8.360 nan 0.000 0.453 254 S N 0.835 116.525 115.700 -0.017 0.000 2.427 254 S HA -0.333 4.510 4.470 0.621 0.000 0.231 254 S C 2.116 176.740 174.600 0.041 0.000 1.045 254 S CA 1.768 59.973 58.200 0.009 0.000 1.154 254 S CB -1.242 61.952 63.200 -0.010 0.000 1.093 254 S HN 0.519 nan 8.310 nan 0.000 0.422 255 A N 2.318 125.144 122.820 0.010 0.000 1.859 255 A HA -0.240 4.452 4.320 0.621 0.000 0.218 255 A C 2.265 179.901 177.584 0.087 0.000 1.209 255 A CA 2.078 54.142 52.037 0.044 0.000 0.639 255 A CB -0.821 18.160 19.000 -0.031 0.000 0.835 255 A HN 0.479 nan 8.150 nan 0.000 0.450 256 R N -0.802 119.715 120.500 0.027 0.000 2.083 256 R HA -0.175 4.538 4.340 0.621 0.000 0.237 256 R C 2.182 178.502 176.300 0.034 0.000 1.137 256 R CA 1.731 57.849 56.100 0.028 0.000 0.951 256 R CB -0.640 29.659 30.300 -0.002 0.000 0.851 256 R HN 0.731 nan 8.270 nan 0.000 0.434 257 N N -0.457 118.262 118.700 0.032 0.000 2.137 257 N HA -0.243 4.870 4.740 0.621 0.000 0.190 257 N C 1.686 177.213 175.510 0.028 0.000 1.017 257 N CA 1.266 54.331 53.050 0.024 0.000 0.859 257 N CB -0.112 38.391 38.487 0.027 0.000 1.002 257 N HN 0.238 nan 8.380 nan 0.000 0.428 258 Y N 1.343 121.640 120.300 -0.006 0.000 2.153 258 Y HA -0.054 4.868 4.550 0.621 0.000 0.289 258 Y C 1.972 177.875 175.900 0.005 0.000 1.127 258 Y CA 1.318 59.418 58.100 0.001 0.000 1.131 258 Y CB -0.219 38.244 38.460 0.004 0.000 0.995 258 Y HN -0.027 nan 8.280 nan 0.000 0.505 259 I N 0.472 121.105 120.570 0.104 0.000 2.286 259 I HA -0.320 4.223 4.170 0.621 0.000 0.248 259 I C 2.093 178.162 176.117 -0.080 0.000 1.115 259 I CA 1.562 62.883 61.300 0.036 0.000 1.392 259 I CB -0.480 37.601 38.000 0.136 0.000 1.065 259 I HN 0.338 nan 8.210 nan 0.000 0.418 260 Q N -0.228 119.537 119.800 -0.058 0.000 2.472 260 Q HA 0.013 4.726 4.340 0.621 0.000 0.208 260 Q C 1.683 177.629 176.000 -0.092 0.000 0.958 260 Q CA 0.479 56.250 55.803 -0.053 0.000 0.932 260 Q CB 0.178 28.901 28.738 -0.025 0.000 1.007 260 Q HN 0.335 nan 8.270 nan 0.000 0.508 261 S N 0.156 115.755 115.700 -0.168 0.000 2.577 261 S HA 0.206 5.048 4.470 0.621 0.000 0.219 261 S C 0.261 174.731 174.600 -0.217 0.000 0.962 261 S CA -0.092 57.997 58.200 -0.185 0.000 0.921 261 S CB 0.281 63.353 63.200 -0.213 0.000 0.789 261 S HN 0.183 nan 8.310 nan 0.000 0.497 262 L N 1.343 122.440 121.223 -0.210 0.000 2.352 262 L HA 0.402 5.115 4.340 0.621 0.000 0.269 262 L C 0.287 177.107 176.870 -0.083 0.000 1.034 262 L CA -0.881 53.861 54.840 -0.162 0.000 0.806 262 L CB 0.708 42.665 42.059 -0.169 0.000 1.244 262 L HN -0.081 nan 8.230 nan 0.000 0.447 263 T N 1.549 116.068 114.554 -0.058 0.000 2.738 263 T HA -0.064 4.659 4.350 0.621 0.000 0.277 263 T C 0.253 174.940 174.700 -0.021 0.000 0.981 263 T CA 0.103 62.185 62.100 -0.031 0.000 1.211 263 T CB -0.176 68.680 68.868 -0.018 0.000 0.932 263 T HN 0.443 nan 8.240 nan 0.000 0.522 264 Q N 3.321 123.112 119.800 -0.015 0.000 2.283 264 Q HA 0.098 4.810 4.340 0.621 0.000 0.301 264 Q C -0.409 175.598 176.000 0.011 0.000 1.063 264 Q CA 0.672 56.474 55.803 -0.002 0.000 0.952 264 Q CB 0.307 29.046 28.738 0.001 0.000 1.166 264 Q HN 0.636 nan 8.270 nan 0.000 0.381 265 M N 5.604 125.218 119.600 0.023 0.000 2.465 265 M HA 0.445 5.298 4.480 0.621 0.000 0.316 265 M C -2.235 174.092 176.300 0.046 0.000 1.121 265 M CA -2.099 53.221 55.300 0.033 0.000 0.934 265 M CB 2.186 34.808 32.600 0.038 0.000 1.692 265 M HN 0.472 nan 8.290 nan 0.000 0.444 266 P HA 0.127 nan 4.420 nan 0.000 0.275 266 P C -1.351 175.998 177.300 0.081 0.000 1.228 266 P CA -0.347 62.786 63.100 0.056 0.000 0.786 266 P CB 0.676 32.404 31.700 0.046 0.000 0.927 267 K N 3.577 124.036 120.400 0.099 0.000 2.383 267 K HA 0.174 4.867 4.320 0.621 0.000 0.286 267 K C 0.411 177.101 176.600 0.150 0.000 1.051 267 K CA -0.202 56.174 56.287 0.147 0.000 0.974 267 K CB 0.090 32.681 32.500 0.152 0.000 0.968 267 K HN 0.469 nan 8.250 nan 0.000 0.475 268 M N 2.688 122.386 119.600 0.164 0.000 2.207 268 M HA -0.004 4.848 4.480 0.621 0.000 0.311 268 M C 0.715 177.152 176.300 0.229 0.000 1.127 268 M CA 0.294 55.671 55.300 0.128 0.000 1.181 268 M CB 0.339 32.958 32.600 0.032 0.000 1.409 268 M HN 0.547 nan 8.290 nan 0.000 0.461 269 N N 1.020 119.817 118.700 0.162 0.000 2.420 269 N HA 0.162 5.275 4.740 0.621 0.000 0.249 269 N C 0.144 175.817 175.510 0.272 0.000 1.033 269 N CA -0.045 53.132 53.050 0.212 0.000 0.944 269 N CB 0.644 39.199 38.487 0.113 0.000 1.113 269 N HN 0.524 nan 8.380 nan 0.000 0.502 270 F N 2.095 122.089 119.950 0.074 0.000 2.095 270 F HA -0.241 4.659 4.527 0.620 0.000 0.298 270 F C 2.529 178.424 175.800 0.158 0.000 1.104 270 F CA 1.062 59.158 58.000 0.160 0.000 1.232 270 F CB 0.011 39.130 39.000 0.198 0.000 0.987 270 F HN 0.609 nan 8.300 nan 0.000 0.475 271 A N 0.493 123.490 122.820 0.295 0.000 1.971 271 A HA -0.293 4.400 4.320 0.621 0.000 0.222 271 A C 1.961 179.606 177.584 0.103 0.000 1.182 271 A CA 2.320 54.461 52.037 0.173 0.000 0.649 271 A CB -0.856 18.213 19.000 0.114 0.000 0.818 271 A HN 0.398 nan 8.150 nan 0.000 0.458 272 N N -0.269 118.469 118.700 0.064 0.000 2.106 272 N HA -0.089 5.024 4.740 0.621 0.000 0.188 272 N C 1.706 177.158 175.510 -0.096 0.000 1.029 272 N CA 1.574 54.618 53.050 -0.009 0.000 0.848 272 N CB -0.548 37.929 38.487 -0.018 0.000 1.007 272 N HN 0.275 nan 8.380 nan 0.000 0.423 273 V N 0.065 119.866 119.914 -0.189 0.000 2.427 273 V HA -0.104 4.388 4.120 0.621 0.000 0.248 273 V C 0.576 176.271 176.094 -0.665 0.000 1.051 273 V CA 1.249 63.245 62.300 -0.508 0.000 1.048 273 V CB -0.396 30.937 31.823 -0.817 0.000 0.666 273 V HN 0.155 nan 8.190 nan 0.000 0.456 274 F N -1.064 118.829 119.950 -0.094 0.000 2.893 274 F HA 0.369 5.269 4.527 0.622 0.000 0.340 274 F C 1.246 177.028 175.800 -0.031 0.000 1.300 274 F CA -0.253 57.704 58.000 -0.072 0.000 1.227 274 F CB 0.047 39.006 39.000 -0.069 0.000 1.044 274 F HN -0.034 nan 8.300 nan 0.000 0.512 275 I N 1.047 121.654 120.570 0.061 0.000 2.194 275 I HA -0.210 4.332 4.170 0.621 0.000 0.246 275 I C 2.403 178.555 176.117 0.058 0.000 1.093 275 I CA 2.074 63.405 61.300 0.050 0.000 1.355 275 I CB -0.325 37.679 38.000 0.006 0.000 1.046 275 I HN 0.327 nan 8.210 nan 0.000 0.413 276 G N 0.035 108.867 108.800 0.054 0.000 2.744 276 G HA2 0.238 4.571 3.960 0.621 0.000 0.211 276 G HA3 0.238 4.571 3.960 0.621 0.000 0.211 276 G C 0.813 175.752 174.900 0.066 0.000 1.143 276 G CA 0.371 45.501 45.100 0.051 0.000 0.788 276 G HN 0.639 nan 8.290 nan 0.000 0.534 277 A N 0.382 123.255 122.820 0.089 0.000 2.327 277 A HA 0.425 5.117 4.320 0.621 0.000 0.255 277 A C 0.567 178.190 177.584 0.066 0.000 1.099 277 A CA -0.505 51.580 52.037 0.079 0.000 0.801 277 A CB 0.160 19.205 19.000 0.076 0.000 1.062 277 A HN 0.221 nan 8.150 nan 0.000 0.496 278 N N 0.642 119.388 118.700 0.075 0.000 2.427 278 N HA 0.122 5.234 4.740 0.621 0.000 0.269 278 N C -1.950 173.589 175.510 0.049 0.000 1.235 278 N CA -1.801 51.305 53.050 0.093 0.000 0.934 278 N CB 0.658 39.265 38.487 0.200 0.000 1.121 278 N HN 0.125 nan 8.380 nan 0.000 0.480 279 P HA -0.180 nan 4.420 nan 0.000 0.219 279 P C 1.286 178.592 177.300 0.010 0.000 1.145 279 P CA 1.129 64.246 63.100 0.028 0.000 0.813 279 P CB 0.278 31.998 31.700 0.033 0.000 0.771 280 L N -1.855 119.390 121.223 0.036 0.000 2.179 280 L HA -0.056 4.656 4.340 0.621 0.000 0.208 280 L C 2.426 179.205 176.870 -0.152 0.000 1.096 280 L CA 1.183 56.059 54.840 0.060 0.000 0.779 280 L CB -0.903 41.266 42.059 0.183 0.000 0.922 280 L HN -0.036 nan 8.230 nan 0.000 0.443 281 A N -0.316 122.237 122.820 -0.445 0.000 1.898 281 A HA -0.124 4.568 4.320 0.621 0.000 0.216 281 A C 2.328 179.613 177.584 -0.497 0.000 1.181 281 A CA 1.351 52.819 52.037 -0.950 0.000 0.620 281 A CB -0.696 17.823 19.000 -0.802 0.000 0.819 281 A HN 0.155 nan 8.150 nan 0.000 0.442 282 V N 0.602 120.363 119.914 -0.256 0.000 2.287 282 V HA -0.321 4.172 4.120 0.621 0.000 0.248 282 V C 2.338 178.363 176.094 -0.115 0.000 1.053 282 V CA 2.674 64.895 62.300 -0.131 0.000 1.027 282 V CB -0.804 31.038 31.823 0.032 0.000 0.646 282 V HN 0.806 nan 8.190 nan 0.000 0.447 283 D N -0.580 119.760 120.400 -0.100 0.000 2.097 283 D HA -0.210 4.802 4.640 0.621 0.000 0.195 283 D C 2.021 178.212 176.300 -0.182 0.000 0.989 283 D CA 1.381 55.334 54.000 -0.077 0.000 0.827 283 D CB -0.151 40.684 40.800 0.058 0.000 0.966 283 D HN 0.248 nan 8.370 nan 0.000 0.456 284 L N 0.447 121.463 121.223 -0.346 0.000 2.043 284 L HA -0.132 4.580 4.340 0.621 0.000 0.212 284 L C 2.097 178.746 176.870 -0.368 0.000 1.075 284 L CA 1.558 56.028 54.840 -0.617 0.000 0.752 284 L CB -0.676 40.860 42.059 -0.871 0.000 0.891 284 L HN 0.271 nan 8.230 nan 0.000 0.432 285 L N -0.885 120.151 121.223 -0.312 0.000 2.012 285 L HA -0.270 4.443 4.340 0.621 0.000 0.210 285 L C 2.523 179.318 176.870 -0.126 0.000 1.073 285 L CA 1.718 56.445 54.840 -0.189 0.000 0.748 285 L CB -0.651 41.295 42.059 -0.187 0.000 0.891 285 L HN 0.356 nan 8.230 nan 0.000 0.431 286 E N 0.359 120.351 120.200 -0.346 0.000 2.049 286 E HA -0.263 4.459 4.350 0.621 0.000 0.198 286 E C 2.059 178.469 176.600 -0.317 0.000 1.007 286 E CA 1.570 57.571 56.400 -0.665 0.000 0.809 286 E CB -0.014 29.313 29.700 -0.621 0.000 0.749 286 E HN 0.381 nan 8.360 nan 0.000 0.450 287 K N -0.497 119.772 120.400 -0.218 0.000 2.515 287 K HA -0.057 4.635 4.320 0.621 0.000 0.196 287 K C 1.742 178.293 176.600 -0.082 0.000 1.038 287 K CA 0.684 56.896 56.287 -0.125 0.000 0.967 287 K CB 0.099 32.535 32.500 -0.107 0.000 0.780 287 K HN 0.228 nan 8.250 nan 0.000 0.483 288 M N -0.340 119.198 119.600 -0.104 0.000 2.800 288 M HA 0.089 4.942 4.480 0.621 0.000 0.257 288 M C 0.442 176.707 176.300 -0.058 0.000 1.309 288 M CA 0.464 55.722 55.300 -0.071 0.000 1.202 288 M CB 0.647 33.175 32.600 -0.121 0.000 1.273 288 M HN -0.039 nan 8.290 nan 0.000 0.528 289 L N 1.952 123.116 121.223 -0.099 0.000 2.719 289 L HA 0.244 4.957 4.340 0.621 0.000 0.236 289 L C -0.830 176.152 176.870 0.187 0.000 1.285 289 L CA -0.616 54.101 54.840 -0.205 0.000 1.222 289 L CB -0.302 41.586 42.059 -0.286 0.000 1.493 289 L HN -0.075 nan 8.230 nan 0.000 0.415 290 V N 1.153 121.229 119.914 0.270 0.000 2.364 290 V HA 0.059 4.551 4.120 0.621 0.000 0.272 290 V C 1.288 177.600 176.094 0.364 0.000 1.036 290 V CA -0.529 61.934 62.300 0.270 0.000 0.880 290 V CB 1.763 33.666 31.823 0.134 0.000 0.991 290 V HN 0.427 nan 8.190 nan 0.000 0.460 291 L N 3.312 124.726 121.223 0.317 0.000 2.010 291 L HA -0.143 4.570 4.340 0.621 0.000 0.219 291 L C 1.298 178.195 176.870 0.046 0.000 1.077 291 L CA 1.838 56.765 54.840 0.145 0.000 0.773 291 L CB -0.614 41.515 42.059 0.116 0.000 0.892 291 L HN 0.920 nan 8.230 nan 0.000 0.436 292 D N -1.424 119.016 120.400 0.067 0.000 2.344 292 D HA 0.023 5.036 4.640 0.621 0.000 0.253 292 D C 1.166 177.478 176.300 0.021 0.000 1.255 292 D CA 0.616 54.633 54.000 0.028 0.000 0.894 292 D CB 0.654 41.481 40.800 0.045 0.000 1.067 292 D HN 0.274 nan 8.370 nan 0.000 0.492 293 S N 2.178 117.856 115.700 -0.037 0.000 2.723 293 S HA -0.093 4.749 4.470 0.621 0.000 0.231 293 S C 0.754 175.350 174.600 -0.007 0.000 0.967 293 S CA 0.093 58.280 58.200 -0.021 0.000 0.958 293 S CB 0.019 63.166 63.200 -0.088 0.000 0.778 293 S HN 0.534 nan 8.310 nan 0.000 0.537 294 D N 0.982 121.384 120.400 0.002 0.000 2.354 294 D HA 0.075 5.087 4.640 0.621 0.000 0.209 294 D C 1.300 177.617 176.300 0.028 0.000 1.015 294 D CA 0.351 54.360 54.000 0.014 0.000 0.867 294 D CB 0.223 41.032 40.800 0.015 0.000 0.933 294 D HN 0.349 nan 8.370 nan 0.000 0.520 295 K N 0.587 121.010 120.400 0.037 0.000 2.348 295 K HA 0.126 4.819 4.320 0.621 0.000 0.194 295 K C 0.699 177.327 176.600 0.047 0.000 1.052 295 K CA -0.172 56.139 56.287 0.040 0.000 1.004 295 K CB 0.377 32.902 32.500 0.042 0.000 0.873 295 K HN -0.087 nan 8.250 nan 0.000 0.523 296 R N 1.789 122.329 120.500 0.067 0.000 2.485 296 R HA 0.000 4.713 4.340 0.621 0.000 0.304 296 R C 0.606 176.940 176.300 0.057 0.000 0.934 296 R CA 0.095 56.242 56.100 0.079 0.000 1.102 296 R CB -0.202 30.170 30.300 0.120 0.000 0.906 296 R HN 0.169 nan 8.270 nan 0.000 0.407 297 I N 2.242 122.836 120.570 0.040 0.000 3.045 297 I HA -0.084 4.458 4.170 0.621 0.000 0.288 297 I C 0.762 176.911 176.117 0.053 0.000 1.238 297 I CA 0.659 61.982 61.300 0.038 0.000 1.396 297 I CB 0.649 38.660 38.000 0.018 0.000 1.355 297 I HN 0.770 nan 8.210 nan 0.000 0.601 298 T N 3.066 117.654 114.554 0.057 0.000 2.923 298 T HA 0.522 5.245 4.350 0.621 0.000 0.281 298 T C 0.939 175.665 174.700 0.043 0.000 0.995 298 T CA -0.185 61.957 62.100 0.070 0.000 0.985 298 T CB 1.584 70.498 68.868 0.077 0.000 1.114 298 T HN 0.690 nan 8.240 nan 0.000 0.548 299 A N 0.740 123.575 122.820 0.024 0.000 1.883 299 A HA 0.139 4.832 4.320 0.621 0.000 0.217 299 A C 2.612 180.185 177.584 -0.020 0.000 1.186 299 A CA 2.109 54.118 52.037 -0.047 0.000 0.624 299 A CB -1.607 17.316 19.000 -0.130 0.000 0.822 299 A HN 1.266 nan 8.150 nan 0.000 0.444 300 A N -0.905 121.927 122.820 0.020 0.000 1.898 300 A HA -0.168 4.524 4.320 0.621 0.000 0.216 300 A C 2.118 179.732 177.584 0.049 0.000 1.181 300 A CA 1.590 53.651 52.037 0.040 0.000 0.620 300 A CB -0.522 18.515 19.000 0.061 0.000 0.819 300 A HN 0.661 nan 8.150 nan 0.000 0.442 301 Q N -0.617 119.216 119.800 0.055 0.000 2.119 301 Q HA -0.018 4.694 4.340 0.621 0.000 0.201 301 Q C 2.363 178.415 176.000 0.086 0.000 0.972 301 Q CA 1.232 57.076 55.803 0.068 0.000 0.847 301 Q CB -0.347 28.431 28.738 0.067 0.000 0.903 301 Q HN 0.669 nan 8.270 nan 0.000 0.433 302 A N 0.940 123.808 122.820 0.081 0.000 1.930 302 A HA -0.109 4.584 4.320 0.621 0.000 0.217 302 A C 2.008 179.722 177.584 0.217 0.000 1.175 302 A CA 0.863 52.992 52.037 0.154 0.000 0.627 302 A CB -0.588 18.479 19.000 0.112 0.000 0.815 302 A HN 0.290 nan 8.150 nan 0.000 0.443 303 L N -0.944 120.303 121.223 0.040 0.000 2.349 303 L HA -0.170 4.543 4.340 0.621 0.000 0.220 303 L C 2.640 179.332 176.870 -0.297 0.000 1.130 303 L CA 0.812 55.631 54.840 -0.035 0.000 0.791 303 L CB -0.325 41.711 42.059 -0.039 0.000 0.918 303 L HN 0.456 nan 8.230 nan 0.000 0.444 304 A N -2.364 120.340 122.820 -0.194 0.000 2.169 304 A HA -0.030 4.662 4.320 0.621 0.000 0.210 304 A C 1.094 178.716 177.584 0.063 0.000 1.168 304 A CA -0.170 51.722 52.037 -0.243 0.000 0.813 304 A CB -0.381 18.612 19.000 -0.011 0.000 0.861 304 A HN 0.337 nan 8.150 nan 0.000 0.481 305 H N 0.245 119.373 119.070 0.098 0.000 2.972 305 H HA 0.154 5.082 4.556 0.621 0.000 0.343 305 H C 1.595 176.977 175.328 0.090 0.000 1.054 305 H CA 0.440 56.547 56.048 0.098 0.000 1.412 305 H CB 0.894 30.720 29.762 0.107 0.000 1.385 305 H HN 0.215 nan 8.280 nan 0.000 0.600 306 A N 5.300 127.920 122.820 -0.334 0.000 1.971 306 A HA -0.313 4.379 4.320 0.621 0.000 0.222 306 A C 2.090 179.642 177.584 -0.054 0.000 1.182 306 A CA 1.912 53.831 52.037 -0.195 0.000 0.649 306 A CB -1.163 17.663 19.000 -0.289 0.000 0.818 306 A HN 0.883 nan 8.150 nan 0.000 0.458 307 Y N -0.747 119.443 120.300 -0.184 0.000 2.193 307 Y HA -0.210 4.712 4.550 0.620 0.000 0.285 307 Y C 1.139 176.841 175.900 -0.331 0.000 1.166 307 Y CA 1.704 59.624 58.100 -0.299 0.000 1.181 307 Y CB -0.363 37.788 38.460 -0.514 0.000 0.976 307 Y HN 0.346 nan 8.280 nan 0.000 0.520 308 F N -1.490 118.578 119.950 0.197 0.000 2.750 308 F HA 0.376 5.278 4.527 0.624 0.000 0.297 308 F C 1.760 177.597 175.800 0.063 0.000 1.138 308 F CA 0.146 58.222 58.000 0.125 0.000 1.346 308 F CB -0.376 38.764 39.000 0.234 0.000 0.965 308 F HN 0.005 nan 8.300 nan 0.000 0.514 309 A N -0.276 122.610 122.820 0.110 0.000 2.019 309 A HA -0.201 4.492 4.320 0.621 0.000 0.219 309 A C 2.211 179.767 177.584 -0.048 0.000 1.164 309 A CA 1.309 53.385 52.037 0.064 0.000 0.644 309 A CB -0.301 18.707 19.000 0.013 0.000 0.805 309 A HN 0.279 nan 8.150 nan 0.000 0.449 310 Q N -1.202 118.500 119.800 -0.163 0.000 2.112 310 Q HA -0.173 4.539 4.340 0.621 0.000 0.206 310 Q C 1.268 176.943 176.000 -0.541 0.000 0.987 310 Q CA 2.092 57.635 55.803 -0.433 0.000 0.858 310 Q CB -0.428 27.873 28.738 -0.729 0.000 0.905 310 Q HN 0.878 nan 8.270 nan 0.000 0.420 311 Y N -2.620 117.578 120.300 -0.169 0.000 2.535 311 Y HA 0.159 5.082 4.550 0.621 0.000 0.264 311 Y C 0.670 176.335 175.900 -0.391 0.000 1.087 311 Y CA -0.378 57.492 58.100 -0.382 0.000 1.285 311 Y CB 0.014 38.048 38.460 -0.710 0.000 1.200 311 Y HN 0.054 nan 8.280 nan 0.000 0.514 312 H N 1.961 120.951 119.070 -0.134 0.000 3.038 312 H HA 0.103 5.030 4.556 0.620 0.000 0.338 312 H C -0.756 174.623 175.328 0.085 0.000 1.041 312 H CA 0.354 56.439 56.048 0.062 0.000 1.394 312 H CB 0.370 30.230 29.762 0.164 0.000 1.357 312 H HN 0.149 nan 8.280 nan 0.000 0.600 313 D N 5.319 125.697 120.400 -0.037 0.000 2.362 313 D HA 0.155 5.168 4.640 0.621 0.000 0.232 313 D C -2.320 173.908 176.300 -0.120 0.000 1.329 313 D CA -1.456 52.442 54.000 -0.170 0.000 0.944 313 D CB 0.940 41.736 40.800 -0.008 0.000 1.471 313 D HN 0.291 nan 8.370 nan 0.000 0.533 314 P HA -0.059 nan 4.420 nan 0.000 0.222 314 P C 0.342 177.657 177.300 0.026 0.000 1.142 314 P CA 0.927 64.008 63.100 -0.032 0.000 0.788 314 P CB 0.319 31.996 31.700 -0.038 0.000 0.767 315 D N -1.562 118.838 120.400 -0.000 0.000 2.328 315 D HA 0.005 5.017 4.640 0.621 0.000 0.221 315 D C 0.201 176.523 176.300 0.037 0.000 1.072 315 D CA 0.613 54.625 54.000 0.020 0.000 0.850 315 D CB 0.026 40.829 40.800 0.005 0.000 0.922 315 D HN 0.172 nan 8.370 nan 0.000 0.516 316 D N 0.701 121.137 120.400 0.060 0.000 2.997 316 D HA 0.113 5.125 4.640 0.621 0.000 0.362 316 D C -0.753 175.613 176.300 0.110 0.000 1.298 316 D CA -0.152 53.891 54.000 0.072 0.000 0.756 316 D CB 0.017 40.858 40.800 0.068 0.000 1.216 316 D HN -0.128 nan 8.370 nan 0.000 0.496 317 E N 0.936 121.208 120.200 0.121 0.000 3.428 317 E HA 0.221 4.943 4.350 0.621 0.000 0.286 317 E C -2.506 174.197 176.600 0.172 0.000 1.204 317 E CA -1.342 55.153 56.400 0.159 0.000 1.015 317 E CB 1.389 31.201 29.700 0.187 0.000 1.370 317 E HN 0.166 nan 8.360 nan 0.000 0.391 318 P HA 0.013 nan 4.420 nan 0.000 0.272 318 P C -0.286 177.193 177.300 0.298 0.000 1.230 318 P CA -0.388 62.846 63.100 0.222 0.000 0.788 318 P CB 0.685 32.513 31.700 0.214 0.000 0.949 319 V N -1.877 118.169 119.914 0.221 0.000 2.975 319 V HA 0.862 5.354 4.120 0.621 0.000 0.318 319 V C -0.094 176.071 176.094 0.119 0.000 1.077 319 V CA -1.434 60.955 62.300 0.148 0.000 1.000 319 V CB 1.086 32.950 31.823 0.069 0.000 1.066 319 V HN 0.625 nan 8.190 nan 0.000 0.452 320 A N 1.020 123.712 122.820 -0.215 0.000 2.327 320 A HA 0.509 5.202 4.320 0.621 0.000 0.283 320 A C 0.019 177.587 177.584 -0.027 0.000 1.127 320 A CA -0.462 51.363 52.037 -0.354 0.000 0.810 320 A CB -0.209 18.262 19.000 -0.882 0.000 1.066 320 A HN 0.961 nan 8.150 nan 0.000 0.492 321 D N 2.495 122.932 120.400 0.063 0.000 2.515 321 D HA 0.122 5.134 4.640 0.621 0.000 0.232 321 D C -2.061 174.412 176.300 0.289 0.000 1.157 321 D CA -0.059 54.030 54.000 0.149 0.000 0.871 321 D CB 0.094 40.958 40.800 0.106 0.000 1.200 321 D HN 0.329 nan 8.370 nan 0.000 0.466 322 P HA -0.020 nan 4.420 nan 0.000 0.267 322 P C -0.800 176.592 177.300 0.152 0.000 1.205 322 P CA -0.125 63.062 63.100 0.146 0.000 0.765 322 P CB 0.121 31.878 31.700 0.095 0.000 0.828 323 Y N 3.089 123.294 120.300 -0.158 0.000 2.341 323 Y HA 0.288 4.998 4.550 0.266 0.000 0.340 323 Y C -0.124 175.695 175.900 -0.134 0.000 0.997 323 Y CA -1.128 56.733 58.100 -0.399 0.000 1.149 323 Y CB 0.564 38.684 38.460 -0.568 0.000 1.171 323 Y HN 0.258 nan 8.280 nan 0.000 0.494 324 D N 5.208 125.337 120.400 -0.451 0.000 2.339 324 D HA 0.114 5.126 4.640 0.621 0.000 0.241 324 D C -0.089 175.890 176.300 -0.536 0.000 1.183 324 D CA -0.052 53.741 54.000 -0.346 0.000 0.859 324 D CB 0.691 41.428 40.800 -0.103 0.000 1.067 324 D HN 0.780 nan 8.370 nan 0.000 0.484 325 Q N 1.672 121.219 119.800 -0.422 0.000 2.110 325 Q HA 0.112 4.825 4.340 0.621 0.000 0.232 325 Q C 0.564 176.323 176.000 -0.400 0.000 0.810 325 Q CA -0.367 55.166 55.803 -0.451 0.000 1.083 325 Q CB 0.158 28.645 28.738 -0.417 0.000 1.193 325 Q HN 0.314 nan 8.270 nan 0.000 0.471 326 S N 0.991 116.597 115.700 -0.157 0.000 2.400 326 S HA -0.234 4.609 4.470 0.621 0.000 0.232 326 S C 1.702 176.281 174.600 -0.035 0.000 1.025 326 S CA 1.089 59.237 58.200 -0.088 0.000 0.993 326 S CB -1.078 62.114 63.200 -0.015 0.000 0.808 326 S HN 0.631 nan 8.310 nan 0.000 0.478 327 F N 2.746 122.757 119.950 0.100 0.000 2.141 327 F HA -0.164 4.712 4.527 0.582 0.000 0.300 327 F C 1.989 177.943 175.800 0.257 0.000 1.079 327 F CA 1.623 59.767 58.000 0.241 0.000 1.264 327 F CB -0.944 38.310 39.000 0.424 0.000 1.011 327 F HN 0.067 nan 8.300 nan 0.000 0.487 328 E N 0.752 120.500 120.200 -0.753 0.000 2.273 328 E HA -0.178 4.544 4.350 0.621 0.000 0.198 328 E C 1.999 178.540 176.600 -0.099 0.000 1.002 328 E CA 1.490 57.589 56.400 -0.500 0.000 0.828 328 E CB -0.464 28.927 29.700 -0.516 0.000 0.747 328 E HN 0.673 nan 8.360 nan 0.000 0.491 329 S N -0.265 115.414 115.700 -0.034 0.000 2.602 329 S HA 0.294 5.137 4.470 0.621 0.000 0.240 329 S C 0.465 175.115 174.600 0.084 0.000 0.992 329 S CA -0.608 57.606 58.200 0.024 0.000 0.971 329 S CB 0.398 63.592 63.200 -0.010 0.000 0.855 329 S HN -0.141 nan 8.310 nan 0.000 0.481 330 R N 2.371 122.976 120.500 0.175 0.000 2.357 330 R HA 0.463 5.175 4.340 0.621 0.000 0.296 330 R C -1.128 175.316 176.300 0.240 0.000 1.052 330 R CA -0.192 56.003 56.100 0.159 0.000 0.988 330 R CB 0.361 30.741 30.300 0.133 0.000 1.025 330 R HN 0.231 nan 8.270 nan 0.000 0.469 331 D N 3.971 124.446 120.400 0.126 0.000 2.359 331 D HA 0.259 5.271 4.640 0.621 0.000 0.230 331 D C -0.147 176.165 176.300 0.020 0.000 1.118 331 D CA -0.007 54.079 54.000 0.144 0.000 0.844 331 D CB 0.855 41.709 40.800 0.091 0.000 1.059 331 D HN 0.212 nan 8.370 nan 0.000 0.493 332 L N 1.365 122.586 121.223 -0.003 0.000 2.279 332 L HA 0.443 5.156 4.340 0.621 0.000 0.262 332 L C -0.341 176.420 176.870 -0.182 0.000 1.019 332 L CA -1.223 53.394 54.840 -0.372 0.000 0.823 332 L CB 1.524 42.850 42.059 -1.221 0.000 1.358 332 L HN 0.010 nan 8.230 nan 0.000 0.432 333 L N 1.063 122.153 121.223 -0.222 0.000 2.399 333 L HA 0.276 4.989 4.340 0.621 0.000 0.266 333 L C 1.436 178.300 176.870 -0.010 0.000 1.114 333 L CA 0.166 54.966 54.840 -0.067 0.000 0.804 333 L CB 0.934 42.950 42.059 -0.072 0.000 1.146 333 L HN 0.586 nan 8.230 nan 0.000 0.451 334 I N 0.828 121.462 120.570 0.107 0.000 2.147 334 I HA -0.399 4.143 4.170 0.621 0.000 0.245 334 I C 1.349 177.495 176.117 0.050 0.000 1.059 334 I CA 1.998 63.390 61.300 0.153 0.000 1.320 334 I CB -0.218 37.845 38.000 0.105 0.000 1.021 334 I HN 0.710 nan 8.210 nan 0.000 0.415 335 D N 0.171 120.549 120.400 -0.036 0.000 2.269 335 D HA -0.126 4.886 4.640 0.621 0.000 0.208 335 D C 1.998 178.231 176.300 -0.111 0.000 0.963 335 D CA 0.819 54.766 54.000 -0.087 0.000 0.864 335 D CB -0.056 40.693 40.800 -0.085 0.000 0.936 335 D HN 0.505 nan 8.370 nan 0.000 0.505 336 E N -0.260 119.839 120.200 -0.169 0.000 2.076 336 E HA -0.083 4.639 4.350 0.621 0.000 0.190 336 E C 1.685 178.148 176.600 -0.228 0.000 0.979 336 E CA 0.471 56.715 56.400 -0.260 0.000 0.807 336 E CB -0.188 29.271 29.700 -0.402 0.000 0.761 336 E HN 0.439 nan 8.360 nan 0.000 0.454 337 W N 2.096 123.328 121.300 -0.114 0.000 2.355 337 W HA -0.136 4.890 4.660 0.610 0.000 0.309 337 W C 2.523 179.009 176.519 -0.056 0.000 1.206 337 W CA 0.517 57.787 57.345 -0.124 0.000 1.284 337 W CB -0.021 29.440 29.460 0.002 0.000 1.145 337 W HN -0.016 nan 8.180 nan 0.000 0.502 338 K N 0.299 120.752 120.400 0.088 0.000 2.034 338 K HA -0.295 4.397 4.320 0.621 0.000 0.214 338 K C 2.315 178.924 176.600 0.015 0.000 1.051 338 K CA 2.067 58.139 56.287 -0.358 0.000 0.931 338 K CB -0.594 31.548 32.500 -0.596 0.000 0.715 338 K HN 0.098 nan 8.250 nan 0.000 0.446 339 S N 0.123 115.841 115.700 0.031 0.000 2.362 339 S HA -0.080 4.762 4.470 0.621 0.000 0.221 339 S C 1.974 176.671 174.600 0.161 0.000 1.032 339 S CA 0.489 58.743 58.200 0.090 0.000 0.973 339 S CB -0.179 63.017 63.200 -0.008 0.000 0.849 339 S HN 0.226 nan 8.310 nan 0.000 0.465 340 L N 2.043 123.321 121.223 0.091 0.000 2.089 340 L HA -0.087 4.625 4.340 0.621 0.000 0.213 340 L C 2.650 179.753 176.870 0.389 0.000 1.079 340 L CA 2.068 56.990 54.840 0.138 0.000 0.758 340 L CB -1.935 40.027 42.059 -0.162 0.000 0.891 340 L HN 0.390 nan 8.230 nan 0.000 0.433 341 T N -2.160 112.687 114.554 0.488 0.000 2.777 341 T HA -0.219 4.504 4.350 0.621 0.000 0.266 341 T C 1.718 176.664 174.700 0.409 0.000 1.040 341 T CA 1.243 63.695 62.100 0.587 0.000 1.141 341 T CB -0.371 68.945 68.868 0.747 0.000 0.868 341 T HN 0.267 nan 8.240 nan 0.000 0.444 342 Y N 2.567 122.992 120.300 0.208 0.000 2.070 342 Y HA -0.217 4.707 4.550 0.623 0.000 0.280 342 Y C 2.157 178.003 175.900 -0.091 0.000 1.148 342 Y CA 1.621 59.581 58.100 -0.234 0.000 1.125 342 Y CB -0.572 37.671 38.460 -0.362 0.000 0.975 342 Y HN 0.131 nan 8.280 nan 0.000 0.492 343 D N 0.147 120.598 120.400 0.085 0.000 2.157 343 D HA -0.228 4.785 4.640 0.621 0.000 0.191 343 D C 2.040 178.340 176.300 -0.001 0.000 1.004 343 D CA 1.859 55.875 54.000 0.027 0.000 0.854 343 D CB -0.292 40.571 40.800 0.105 0.000 0.936 343 D HN 0.483 nan 8.370 nan 0.000 0.446 344 E N 0.316 120.565 120.200 0.081 0.000 2.077 344 E HA -0.100 4.622 4.350 0.621 0.000 0.193 344 E C 2.515 179.131 176.600 0.026 0.000 0.989 344 E CA 0.292 56.736 56.400 0.073 0.000 0.800 344 E CB -0.326 29.421 29.700 0.078 0.000 0.746 344 E HN 0.168 nan 8.360 nan 0.000 0.452 345 V N 1.630 121.517 119.914 -0.044 0.000 2.324 345 V HA -0.267 4.226 4.120 0.621 0.000 0.250 345 V C 2.399 178.447 176.094 -0.077 0.000 1.060 345 V CA 1.349 63.594 62.300 -0.090 0.000 1.042 345 V CB -0.421 31.279 31.823 -0.204 0.000 0.650 345 V HN 0.170 nan 8.190 nan 0.000 0.450 346 I N 1.178 121.624 120.570 -0.207 0.000 2.142 346 I HA -0.164 4.379 4.170 0.621 0.000 0.240 346 I C 2.474 178.583 176.117 -0.014 0.000 1.078 346 I CA 2.093 63.289 61.300 -0.173 0.000 1.343 346 I CB -0.826 37.008 38.000 -0.278 0.000 1.046 346 I HN 0.492 nan 8.210 nan 0.000 0.405 347 S N -0.259 115.452 115.700 0.019 0.000 2.720 347 S HA -0.043 4.799 4.470 0.621 0.000 0.222 347 S C 0.713 175.371 174.600 0.096 0.000 0.958 347 S CA -0.425 57.803 58.200 0.047 0.000 0.943 347 S CB -1.210 62.019 63.200 0.048 0.000 0.779 347 S HN 0.210 nan 8.310 nan 0.000 0.526 348 F N 2.800 122.742 119.950 -0.014 0.000 2.543 348 F HA 0.433 5.323 4.527 0.604 0.000 0.375 348 F C -0.293 175.516 175.800 0.014 0.000 1.075 348 F CA -0.822 57.182 58.000 0.007 0.000 1.225 348 F CB 0.619 39.628 39.000 0.015 0.000 1.099 348 F HN -0.074 nan 8.300 nan 0.000 0.561 349 V N 8.417 127.913 119.914 -0.697 0.000 2.417 349 V HA 0.352 4.844 4.120 0.621 0.000 0.291 349 V C -1.930 173.506 176.094 -1.097 0.000 1.024 349 V CA -1.820 60.080 62.300 -0.666 0.000 0.861 349 V CB 1.347 32.987 31.823 -0.305 0.000 0.985 349 V HN 0.693 nan 8.190 nan 0.000 0.436 350 P HA 0.193 nan 4.420 nan 0.000 0.271 350 P C -2.537 174.607 177.300 -0.261 0.000 1.238 350 P CA -0.794 62.020 63.100 -0.475 0.000 0.794 350 P CB -0.277 31.354 31.700 -0.115 0.000 0.959 351 P HA 0.248 nan 4.420 nan 0.000 0.277 351 P C -2.345 174.934 177.300 -0.035 0.000 1.240 351 P CA -1.261 61.811 63.100 -0.046 0.000 0.798 351 P CB -0.902 30.808 31.700 0.016 0.000 0.979 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 352 P CB 0.000 31.693 31.700 -0.012 0.000 0.726