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 3nww_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLARH XXXXXXXXXX TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPPL 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 0.000 176.363 176.300 0.105 0.000 0.893 5 R CA 0.000 56.171 56.100 0.119 0.000 0.921 5 R CB 0.000 30.380 30.300 0.134 0.000 0.687 6 P HA 0.285 nan 4.420 nan 0.000 0.275 6 P C -0.656 176.663 177.300 0.032 0.000 1.266 6 P CA -0.228 62.845 63.100 -0.046 0.000 0.793 6 P CB 0.505 32.048 31.700 -0.262 0.000 1.074 7 T N 0.685 115.217 114.554 -0.037 0.000 2.743 7 T HA 0.370 5.246 4.350 0.877 0.000 0.293 7 T C -0.174 174.531 174.700 0.008 0.000 0.945 7 T CA 0.032 62.169 62.100 0.060 0.000 1.030 7 T CB -0.168 68.720 68.868 0.033 0.000 0.912 7 T HN 0.137 nan 8.240 nan 0.000 0.483 8 F N 3.281 123.261 119.950 0.050 0.000 2.404 8 F HA 0.472 5.523 4.527 0.874 0.000 0.339 8 F C 0.080 175.967 175.800 0.145 0.000 1.105 8 F CA -1.207 56.826 58.000 0.055 0.000 1.087 8 F CB 0.931 39.941 39.000 0.016 0.000 1.143 8 F HN 0.582 nan 8.300 nan 0.000 0.491 9 Y N 1.539 121.924 120.300 0.141 0.000 2.393 9 Y HA 0.692 5.768 4.550 0.877 0.000 0.341 9 Y C -0.616 175.378 175.900 0.157 0.000 0.988 9 Y CA -1.644 56.527 58.100 0.118 0.000 1.078 9 Y CB 0.938 39.435 38.460 0.062 0.000 1.203 9 Y HN 0.597 nan 8.280 nan 0.000 0.453 10 R N 3.784 124.398 120.500 0.189 0.000 2.428 10 R HA 0.484 5.350 4.340 0.877 0.000 0.294 10 R C -1.048 175.343 176.300 0.151 0.000 1.000 10 R CA -0.489 55.688 56.100 0.127 0.000 0.960 10 R CB 1.164 31.545 30.300 0.135 0.000 1.076 10 R HN 1.055 nan 8.270 nan 0.000 0.475 11 Q N 1.491 121.376 119.800 0.142 0.000 2.630 11 Q HA 0.304 5.170 4.340 0.877 0.000 0.295 11 Q C -1.747 174.368 176.000 0.192 0.000 0.944 11 Q CA -1.052 54.846 55.803 0.158 0.000 0.766 11 Q CB 1.808 30.637 28.738 0.151 0.000 1.471 11 Q HN 0.585 nan 8.270 nan 0.000 0.416 12 E N 1.324 121.621 120.200 0.162 0.000 2.187 12 E HA 0.567 5.443 4.350 0.877 0.000 0.268 12 E C -1.665 175.025 176.600 0.149 0.000 0.896 12 E CA -0.782 55.727 56.400 0.182 0.000 0.766 12 E CB 1.433 31.210 29.700 0.128 0.000 1.142 12 E HN 0.578 nan 8.360 nan 0.000 0.408 13 L N 4.482 125.827 121.223 0.203 0.000 2.406 13 L HA 0.379 5.245 4.340 0.877 0.000 0.270 13 L C -0.690 176.272 176.870 0.152 0.000 0.982 13 L CA -0.890 54.009 54.840 0.097 0.000 0.843 13 L CB 1.593 43.588 42.059 -0.108 0.000 1.225 13 L HN 0.610 nan 8.230 nan 0.000 0.412 14 N N 3.230 121.985 118.700 0.091 0.000 2.688 14 N HA -0.239 5.027 4.740 0.877 0.000 0.258 14 N C 0.445 176.012 175.510 0.095 0.000 1.016 14 N CA 1.001 54.100 53.050 0.082 0.000 0.747 14 N CB -0.757 37.773 38.487 0.072 0.000 0.895 14 N HN 0.741 nan 8.380 nan 0.000 0.543 15 K N -3.585 116.868 120.400 0.088 0.000 3.529 15 K HA -0.231 4.615 4.320 0.877 0.000 0.313 15 K C 0.370 177.023 176.600 0.089 0.000 1.316 15 K CA 2.015 58.348 56.287 0.076 0.000 0.988 15 K CB -1.306 31.224 32.500 0.050 0.000 1.252 15 K HN 0.736 nan 8.250 nan 0.000 0.438 16 T N -0.362 114.276 114.554 0.140 0.000 2.829 16 T HA 0.637 5.513 4.350 0.877 0.000 0.282 16 T C -0.101 174.725 174.700 0.211 0.000 0.990 16 T CA -0.939 61.236 62.100 0.126 0.000 1.028 16 T CB 0.771 69.687 68.868 0.079 0.000 0.951 16 T HN 0.135 nan 8.240 nan 0.000 0.460 17 I N 4.700 125.338 120.570 0.112 0.000 2.371 17 I HA 0.366 5.062 4.170 0.877 0.000 0.290 17 I C -0.662 175.548 176.117 0.156 0.000 1.028 17 I CA -0.228 61.172 61.300 0.166 0.000 1.345 17 I CB 0.674 38.737 38.000 0.106 0.000 1.407 17 I HN 0.646 nan 8.210 nan 0.000 0.501 18 W N 5.907 127.282 121.300 0.125 0.000 2.376 18 W HA 0.484 5.670 4.660 0.876 0.000 0.312 18 W C 0.054 176.613 176.519 0.066 0.000 1.060 18 W CA -0.508 56.951 57.345 0.189 0.000 1.221 18 W CB 0.835 30.372 29.460 0.127 0.000 1.281 18 W HN 0.371 nan 8.180 nan 0.000 0.456 19 E N 3.071 123.411 120.200 0.234 0.000 2.256 19 E HA 0.313 5.189 4.350 0.877 0.000 0.243 19 E C -0.731 175.920 176.600 0.084 0.000 0.925 19 E CA -0.461 56.019 56.400 0.133 0.000 0.748 19 E CB 0.989 30.791 29.700 0.169 0.000 1.206 19 E HN 0.348 nan 8.360 nan 0.000 0.428 20 V N 0.840 120.700 119.914 -0.091 0.000 2.815 20 V HA 0.697 5.343 4.120 0.877 0.000 0.314 20 V C -2.732 173.029 176.094 -0.556 0.000 1.064 20 V CA -2.959 59.158 62.300 -0.305 0.000 0.952 20 V CB 1.672 33.411 31.823 -0.141 0.000 1.020 20 V HN 0.293 nan 8.190 nan 0.000 0.439 21 P HA 0.111 nan 4.420 nan 0.000 0.269 21 P C 0.908 178.061 177.300 -0.245 0.000 1.215 21 P CA 0.103 62.672 63.100 -0.884 0.000 0.780 21 P CB 0.434 31.566 31.700 -0.947 0.000 0.898 22 E N 4.638 124.767 120.200 -0.118 0.000 2.171 22 E HA -0.297 4.579 4.350 0.877 0.000 0.197 22 E C 1.466 178.007 176.600 -0.098 0.000 0.997 22 E CA 1.236 57.627 56.400 -0.014 0.000 0.810 22 E CB -0.462 29.183 29.700 -0.092 0.000 0.738 22 E HN 0.463 nan 8.360 nan 0.000 0.467 23 R N 0.346 120.682 120.500 -0.273 0.000 2.159 23 R HA -0.138 4.728 4.340 0.877 0.000 0.237 23 R C 0.126 176.184 176.300 -0.404 0.000 1.131 23 R CA 0.943 56.803 56.100 -0.399 0.000 0.982 23 R CB -0.716 29.213 30.300 -0.618 0.000 0.868 23 R HN 0.146 nan 8.270 nan 0.000 0.453 24 Y N 2.558 122.851 120.300 -0.011 0.000 2.535 24 Y HA 0.265 5.340 4.550 0.876 0.000 0.349 24 Y C 0.239 176.250 175.900 0.186 0.000 0.992 24 Y CA -0.579 57.552 58.100 0.052 0.000 1.248 24 Y CB 0.555 39.020 38.460 0.010 0.000 1.124 24 Y HN 0.012 nan 8.280 nan 0.000 0.520 25 Q N 2.244 122.211 119.800 0.277 0.000 2.215 25 Q HA 0.287 5.153 4.340 0.877 0.000 0.256 25 Q C 0.060 176.196 176.000 0.227 0.000 0.972 25 Q CA -0.689 55.258 55.803 0.240 0.000 0.889 25 Q CB 1.273 30.113 28.738 0.169 0.000 1.281 25 Q HN 0.695 nan 8.270 nan 0.000 0.456 26 N N 0.566 119.362 118.700 0.159 0.000 2.688 26 N HA -0.195 5.071 4.740 0.877 0.000 0.258 26 N C -0.600 174.951 175.510 0.068 0.000 1.016 26 N CA 0.381 53.488 53.050 0.095 0.000 0.747 26 N CB -1.167 37.355 38.487 0.058 0.000 0.895 26 N HN 0.480 nan 8.380 nan 0.000 0.543 27 L N 0.330 121.583 121.223 0.050 0.000 2.534 27 L HA 0.094 4.960 4.340 0.877 0.000 0.271 27 L C 0.945 177.736 176.870 -0.132 0.000 1.178 27 L CA 0.967 55.755 54.840 -0.087 0.000 0.907 27 L CB 0.626 42.567 42.059 -0.198 0.000 1.164 27 L HN 0.333 nan 8.230 nan 0.000 0.482 28 S N 5.819 121.430 115.700 -0.148 0.000 2.614 28 S HA 0.555 5.551 4.470 0.877 0.000 0.288 28 S C -2.543 171.968 174.600 -0.148 0.000 1.137 28 S CA -1.301 56.827 58.200 -0.119 0.000 0.992 28 S CB 1.996 65.164 63.200 -0.053 0.000 1.026 28 S HN 0.278 nan 8.310 nan 0.000 0.486 29 P HA 0.069 nan 4.420 nan 0.000 0.263 29 P C 0.704 177.972 177.300 -0.054 0.000 1.195 29 P CA -0.234 62.802 63.100 -0.107 0.000 0.762 29 P CB 0.652 32.314 31.700 -0.064 0.000 0.799 30 V N 0.930 120.821 119.914 -0.038 0.000 3.661 30 V HA 0.594 5.240 4.120 0.877 0.000 0.271 30 V C 0.730 176.822 176.094 -0.005 0.000 1.315 30 V CA 0.674 62.964 62.300 -0.016 0.000 1.072 30 V CB -0.600 31.217 31.823 -0.011 0.000 0.830 30 V HN 0.769 nan 8.190 nan 0.000 0.443 31 G N -0.125 108.678 108.800 0.005 0.000 2.343 31 G HA2 0.118 4.604 3.960 0.877 0.000 0.465 31 G HA3 0.118 4.604 3.960 0.877 0.000 0.465 31 G C -0.733 174.174 174.900 0.011 0.000 1.282 31 G CA -0.296 44.808 45.100 0.006 0.000 0.996 31 G HN 0.405 nan 8.290 nan 0.000 0.521 32 S N -0.128 115.569 115.700 -0.007 0.000 2.545 32 S HA 0.649 5.645 4.470 0.877 0.000 0.275 32 S C 0.835 175.404 174.600 -0.053 0.000 1.299 32 S CA 0.384 58.571 58.200 -0.023 0.000 1.048 32 S CB 1.214 64.395 63.200 -0.032 0.000 0.938 32 S HN 1.455 nan 8.310 nan 0.000 0.496 33 G N 0.635 109.391 108.800 -0.073 0.000 2.667 33 G HA2 0.635 5.120 3.960 0.877 0.000 0.310 33 G HA3 0.635 5.120 3.960 0.877 0.000 0.310 33 G C -0.662 174.111 174.900 -0.212 0.000 1.259 33 G CA -0.969 44.057 45.100 -0.123 0.000 1.019 33 G HN 0.888 nan 8.290 nan 0.000 0.496 34 A N -0.375 122.253 122.820 -0.320 0.000 2.473 34 A HA 0.482 5.328 4.320 0.877 0.000 0.282 34 A C -0.314 176.909 177.584 -0.601 0.000 1.163 34 A CA -0.022 51.638 52.037 -0.628 0.000 0.827 34 A CB -1.148 17.408 19.000 -0.739 0.000 1.098 34 A HN 1.398 nan 8.150 nan 0.000 0.515 35 Y N -0.563 119.624 120.300 -0.189 0.000 4.134 35 Y HA -0.142 4.931 4.550 0.872 0.000 0.234 35 Y C 0.886 176.643 175.900 -0.239 0.000 1.200 35 Y CA 0.946 58.900 58.100 -0.243 0.000 1.958 35 Y CB -1.778 36.492 38.460 -0.317 0.000 1.605 35 Y HN 1.714 nan 8.280 nan 0.000 0.690 36 G N -1.836 106.904 108.800 -0.100 0.000 2.320 36 G HA2 0.506 4.992 3.960 0.877 0.000 0.296 36 G HA3 0.506 4.992 3.960 0.877 0.000 0.296 36 G C -1.366 173.489 174.900 -0.075 0.000 1.306 36 G CA -0.319 44.707 45.100 -0.124 0.000 0.836 36 G HN 0.208 nan 8.290 nan 0.000 0.517 37 S N -1.441 114.241 115.700 -0.031 0.000 2.549 37 S HA 0.750 5.746 4.470 0.877 0.000 0.297 37 S C -0.204 174.546 174.600 0.250 0.000 1.115 37 S CA -0.474 57.792 58.200 0.111 0.000 1.059 37 S CB 1.560 64.882 63.200 0.204 0.000 1.046 37 S HN 0.874 nan 8.310 nan 0.000 0.506 38 V N 2.405 122.446 119.914 0.211 0.000 2.555 38 V HA 0.541 5.187 4.120 0.877 0.000 0.302 38 V C -0.407 175.737 176.094 0.084 0.000 1.038 38 V CA -0.721 61.693 62.300 0.190 0.000 0.887 38 V CB 1.372 33.233 31.823 0.063 0.000 0.991 38 V HN 0.944 nan 8.190 nan 0.000 0.434 39 C N 3.364 122.651 119.300 -0.022 0.000 2.455 39 C HA 0.821 5.807 4.460 0.877 0.000 0.320 39 C C 0.762 175.689 174.990 -0.104 0.000 1.226 39 C CA -0.776 58.100 59.018 -0.238 0.000 1.569 39 C CB 1.173 28.484 27.740 -0.715 0.000 2.200 39 C HN 1.046 nan 8.230 nan 0.000 0.491 40 A N 2.482 125.258 122.820 -0.073 0.000 2.388 40 A HA 0.759 5.605 4.320 0.877 0.000 0.257 40 A C 0.090 177.676 177.584 0.003 0.000 1.095 40 A CA 0.241 52.272 52.037 -0.010 0.000 0.791 40 A CB 0.263 19.266 19.000 0.005 0.000 1.029 40 A HN 1.515 nan 8.150 nan 0.000 0.489 41 A N 1.176 124.037 122.820 0.068 0.000 2.594 41 A HA 0.705 5.551 4.320 0.877 0.000 0.291 41 A C -1.332 176.386 177.584 0.223 0.000 1.105 41 A CA -0.462 51.658 52.037 0.139 0.000 0.694 41 A CB 0.892 19.980 19.000 0.148 0.000 1.291 41 A HN 1.354 nan 8.150 nan 0.000 0.410 42 F N 1.323 121.339 119.950 0.110 0.000 2.426 42 F HA 0.539 5.594 4.527 0.879 0.000 0.348 42 F C -0.380 175.486 175.800 0.108 0.000 1.124 42 F CA -0.594 57.459 58.000 0.089 0.000 1.008 42 F CB 1.381 40.408 39.000 0.045 0.000 1.139 42 F HN 0.548 nan 8.300 nan 0.000 0.452 43 D N 3.925 124.033 120.400 -0.487 0.000 2.380 43 D HA 0.109 5.275 4.640 0.877 0.000 0.230 43 D C 1.249 177.197 176.300 -0.586 0.000 1.154 43 D CA 0.052 53.828 54.000 -0.374 0.000 0.859 43 D CB 1.255 41.959 40.800 -0.159 0.000 1.045 43 D HN 0.677 nan 8.370 nan 0.000 0.495 44 T N 1.347 115.704 114.554 -0.327 0.000 2.833 44 T HA -0.194 4.682 4.350 0.877 0.000 0.269 44 T C 1.653 176.256 174.700 -0.161 0.000 1.054 44 T CA 0.895 62.910 62.100 -0.142 0.000 1.135 44 T CB -0.065 68.785 68.868 -0.030 0.000 0.869 44 T HN 0.330 nan 8.240 nan 0.000 0.466 45 K N 0.982 121.252 120.400 -0.218 0.000 2.155 45 K HA -0.070 4.776 4.320 0.877 0.000 0.203 45 K C 2.344 178.865 176.600 -0.132 0.000 1.052 45 K CA 1.716 57.905 56.287 -0.163 0.000 0.948 45 K CB -0.115 32.273 32.500 -0.188 0.000 0.728 45 K HN 0.684 nan 8.250 nan 0.000 0.448 46 T N -5.086 109.365 114.554 -0.172 0.000 2.969 46 T HA 0.197 5.073 4.350 0.877 0.000 0.250 46 T C 1.200 175.813 174.700 -0.144 0.000 1.021 46 T CA 0.583 62.608 62.100 -0.124 0.000 1.003 46 T CB 0.791 69.600 68.868 -0.100 0.000 1.040 46 T HN 0.255 nan 8.240 nan 0.000 0.492 47 G N 1.639 110.263 108.800 -0.293 0.000 2.148 47 G HA2 -0.207 4.279 3.960 0.877 0.000 0.254 47 G HA3 -0.207 4.279 3.960 0.877 0.000 0.254 47 G C -0.083 174.615 174.900 -0.337 0.000 0.981 47 G CA 0.300 45.207 45.100 -0.321 0.000 0.670 47 G HN 0.646 nan 8.290 nan 0.000 0.528 48 L N 0.557 121.582 121.223 -0.330 0.000 2.375 48 L HA 0.511 5.377 4.340 0.877 0.000 0.271 48 L C 0.968 177.729 176.870 -0.182 0.000 1.107 48 L CA -1.028 53.726 54.840 -0.143 0.000 0.806 48 L CB 0.711 42.730 42.059 -0.066 0.000 1.146 48 L HN -0.011 nan 8.230 nan 0.000 0.447 49 R N 2.528 123.047 120.500 0.031 0.000 2.234 49 R HA 0.364 5.230 4.340 0.877 0.000 0.324 49 R C -0.591 175.754 176.300 0.074 0.000 1.054 49 R CA -0.269 55.901 56.100 0.117 0.000 0.912 49 R CB 1.071 31.472 30.300 0.169 0.000 1.030 49 R HN 0.488 nan 8.270 nan 0.000 0.455 50 V N -0.724 119.228 119.914 0.063 0.000 3.019 50 V HA 0.918 5.564 4.120 0.877 0.000 0.317 50 V C -0.293 175.820 176.094 0.032 0.000 1.094 50 V CA -1.272 61.047 62.300 0.033 0.000 1.000 50 V CB 2.113 33.950 31.823 0.023 0.000 1.060 50 V HN 0.699 nan 8.190 nan 0.000 0.443 51 A N 2.271 125.098 122.820 0.012 0.000 2.287 51 A HA 0.805 5.651 4.320 0.877 0.000 0.317 51 A C -0.615 176.970 177.584 0.002 0.000 1.220 51 A CA -0.601 51.443 52.037 0.013 0.000 0.835 51 A CB 1.139 20.151 19.000 0.020 0.000 1.180 51 A HN 1.265 nan 8.150 nan 0.000 0.500 52 V N 3.303 123.242 119.914 0.042 0.000 2.370 52 V HA 0.402 5.048 4.120 0.877 0.000 0.283 52 V C 0.219 176.478 176.094 0.274 0.000 1.023 52 V CA -0.589 61.788 62.300 0.127 0.000 0.857 52 V CB 1.383 33.335 31.823 0.215 0.000 0.985 52 V HN 0.845 nan 8.190 nan 0.000 0.443 53 K N 4.371 124.847 120.400 0.126 0.000 2.307 53 K HA 0.421 5.267 4.320 0.877 0.000 0.263 53 K C -0.594 175.901 176.600 -0.176 0.000 0.973 53 K CA -0.710 55.607 56.287 0.050 0.000 0.846 53 K CB 1.360 33.824 32.500 -0.060 0.000 1.100 53 K HN 0.647 nan 8.250 nan 0.000 0.438 54 K N 6.319 126.464 120.400 -0.426 0.000 2.253 54 K HA 0.240 5.086 4.320 0.877 0.000 0.277 54 K C -0.269 175.960 176.600 -0.618 0.000 1.053 54 K CA -0.510 55.207 56.287 -0.951 0.000 0.892 54 K CB 0.622 32.159 32.500 -1.605 0.000 1.102 54 K HN 0.592 nan 8.250 nan 0.000 0.469 55 L N 2.488 123.377 121.223 -0.557 0.000 2.456 55 L HA 0.034 4.900 4.340 0.877 0.000 0.272 55 L C 0.635 177.270 176.870 -0.393 0.000 1.189 55 L CA 0.017 54.617 54.840 -0.399 0.000 0.846 55 L CB 1.187 43.013 42.059 -0.389 0.000 1.111 55 L HN 0.622 nan 8.230 nan 0.000 0.475 56 S N 3.288 118.819 115.700 -0.281 0.000 2.438 56 S HA 0.295 5.291 4.470 0.877 0.000 0.293 56 S C 0.182 174.678 174.600 -0.174 0.000 1.141 56 S CA -0.594 57.476 58.200 -0.216 0.000 1.080 56 S CB 0.093 63.212 63.200 -0.135 0.000 0.978 56 S HN 0.624 nan 8.310 nan 0.000 0.479 57 R N 3.217 123.623 120.500 -0.157 0.000 3.158 57 R HA -0.111 4.755 4.340 0.877 0.000 0.244 57 R C -1.960 174.273 176.300 -0.112 0.000 0.900 57 R CA 0.615 56.658 56.100 -0.095 0.000 0.618 57 R CB -1.382 28.914 30.300 -0.006 0.000 1.061 57 R HN 0.595 nan 8.270 nan 0.000 0.471 58 P HA -0.166 nan 4.420 nan 0.000 0.222 58 P C 0.265 177.023 177.300 -0.903 0.000 1.147 58 P CA 1.415 64.044 63.100 -0.786 0.000 0.790 58 P CB 0.140 31.129 31.700 -1.185 0.000 0.780 59 F N -0.932 118.966 119.950 -0.086 0.000 2.814 59 F HA 0.356 5.406 4.527 0.872 0.000 0.326 59 F C 2.165 177.915 175.800 -0.084 0.000 1.159 59 F CA -0.703 57.250 58.000 -0.077 0.000 1.234 59 F CB -0.565 38.359 39.000 -0.127 0.000 1.016 59 F HN -0.150 nan 8.300 nan 0.000 0.510 60 Q N 1.015 120.786 119.800 -0.047 0.000 2.119 60 Q HA -0.042 4.823 4.340 0.877 0.000 0.201 60 Q C 0.574 176.480 176.000 -0.157 0.000 0.972 60 Q CA 1.313 57.026 55.803 -0.148 0.000 0.847 60 Q CB 0.397 28.949 28.738 -0.309 0.000 0.903 60 Q HN 0.449 nan 8.270 nan 0.000 0.433 61 S N -2.445 113.152 115.700 -0.172 0.000 2.685 61 S HA 0.331 5.327 4.470 0.877 0.000 0.282 61 S C 0.700 175.308 174.600 0.012 0.000 1.159 61 S CA -0.829 57.312 58.200 -0.099 0.000 0.833 61 S CB 0.312 63.399 63.200 -0.188 0.000 1.151 61 S HN 0.211 nan 8.310 nan 0.000 0.485 62 I N 0.875 121.476 120.570 0.052 0.000 2.208 62 I HA -0.161 4.534 4.170 0.877 0.000 0.245 62 I C 1.980 178.088 176.117 -0.015 0.000 1.097 62 I CA 1.131 62.498 61.300 0.111 0.000 1.363 62 I CB -0.259 37.839 38.000 0.164 0.000 1.051 62 I HN 0.607 nan 8.210 nan 0.000 0.413 63 I N 0.245 120.806 120.570 -0.015 0.000 2.163 63 I HA -0.348 4.348 4.170 0.877 0.000 0.243 63 I C 2.526 178.596 176.117 -0.079 0.000 1.085 63 I CA 2.020 63.291 61.300 -0.048 0.000 1.347 63 I CB -1.298 36.709 38.000 0.010 0.000 1.044 63 I HN 0.401 nan 8.210 nan 0.000 0.408 64 H N 0.024 118.961 119.070 -0.222 0.000 2.363 64 H HA -0.043 5.039 4.556 0.877 0.000 0.301 64 H C 2.230 177.387 175.328 -0.284 0.000 1.074 64 H CA 1.107 56.977 56.048 -0.296 0.000 1.354 64 H CB 0.347 29.957 29.762 -0.254 0.000 1.397 64 H HN 0.320 nan 8.280 nan 0.000 0.516 65 A N 1.313 124.129 122.820 -0.007 0.000 1.898 65 A HA -0.164 4.682 4.320 0.877 0.000 0.216 65 A C 2.254 179.763 177.584 -0.125 0.000 1.181 65 A CA 1.443 53.545 52.037 0.107 0.000 0.620 65 A CB -0.319 18.897 19.000 0.360 0.000 0.819 65 A HN 0.263 nan 8.150 nan 0.000 0.442 66 K N 0.178 120.266 120.400 -0.520 0.000 2.057 66 K HA -0.187 4.659 4.320 0.877 0.000 0.206 66 K C 2.337 178.706 176.600 -0.384 0.000 1.050 66 K CA 1.493 57.237 56.287 -0.904 0.000 0.935 66 K CB -0.201 31.667 32.500 -1.053 0.000 0.715 66 K HN 0.614 nan 8.250 nan 0.000 0.439 67 R N -0.350 119.955 120.500 -0.324 0.000 2.115 67 R HA -0.041 4.825 4.340 0.877 0.000 0.230 67 R C 1.705 177.874 176.300 -0.218 0.000 1.111 67 R CA 1.645 57.571 56.100 -0.291 0.000 0.976 67 R CB -0.668 29.307 30.300 -0.541 0.000 0.870 67 R HN -0.004 nan 8.270 nan 0.000 0.445 68 T N 0.810 115.232 114.554 -0.222 0.000 2.674 68 T HA -0.201 4.675 4.350 0.877 0.000 0.265 68 T C 1.383 176.072 174.700 -0.019 0.000 1.039 68 T CA 1.618 63.623 62.100 -0.159 0.000 1.150 68 T CB -0.492 68.226 68.868 -0.250 0.000 0.864 68 T HN 0.335 nan 8.240 nan 0.000 0.427 69 Y N 2.360 122.611 120.300 -0.080 0.000 2.128 69 Y HA -0.172 4.914 4.550 0.893 0.000 0.284 69 Y C 2.716 178.503 175.900 -0.187 0.000 1.154 69 Y CA 1.696 59.747 58.100 -0.083 0.000 1.149 69 Y CB -0.343 38.064 38.460 -0.087 0.000 0.976 69 Y HN -0.005 nan 8.280 nan 0.000 0.505 70 R N 0.422 120.817 120.500 -0.175 0.000 2.083 70 R HA -0.250 4.616 4.340 0.877 0.000 0.237 70 R C 2.328 178.604 176.300 -0.040 0.000 1.137 70 R CA 2.148 58.224 56.100 -0.039 0.000 0.951 70 R CB -0.514 29.904 30.300 0.198 0.000 0.851 70 R HN 0.579 nan 8.270 nan 0.000 0.434 71 E N 0.058 120.220 120.200 -0.064 0.000 2.047 71 E HA -0.200 4.676 4.350 0.877 0.000 0.191 71 E C 2.046 178.592 176.600 -0.090 0.000 0.987 71 E CA 1.065 57.419 56.400 -0.078 0.000 0.799 71 E CB -0.089 29.567 29.700 -0.074 0.000 0.752 71 E HN 0.287 nan 8.360 nan 0.000 0.449 72 L N 1.277 122.435 121.223 -0.110 0.000 2.046 72 L HA -0.154 4.712 4.340 0.877 0.000 0.208 72 L C 2.248 179.064 176.870 -0.089 0.000 1.077 72 L CA 1.642 56.424 54.840 -0.096 0.000 0.747 72 L CB -0.379 41.641 42.059 -0.066 0.000 0.896 72 L HN 0.038 nan 8.230 nan 0.000 0.432 73 R N -0.442 119.939 120.500 -0.199 0.000 2.081 73 R HA -0.114 4.752 4.340 0.877 0.000 0.235 73 R C 2.297 178.690 176.300 0.154 0.000 1.131 73 R CA 1.708 57.762 56.100 -0.077 0.000 0.960 73 R CB -1.019 29.122 30.300 -0.265 0.000 0.856 73 R HN 0.419 nan 8.270 nan 0.000 0.436 74 L N 0.541 121.828 121.223 0.106 0.000 1.994 74 L HA -0.192 4.674 4.340 0.877 0.000 0.208 74 L C 2.585 179.552 176.870 0.162 0.000 1.071 74 L CA 1.272 56.154 54.840 0.070 0.000 0.745 74 L CB -0.554 41.556 42.059 0.084 0.000 0.892 74 L HN 0.128 nan 8.230 nan 0.000 0.431 75 L N -0.429 120.860 121.223 0.111 0.000 2.042 75 L HA -0.253 4.613 4.340 0.877 0.000 0.210 75 L C 2.615 179.580 176.870 0.158 0.000 1.076 75 L CA 1.458 56.375 54.840 0.127 0.000 0.749 75 L CB -0.470 41.598 42.059 0.015 0.000 0.893 75 L HN 0.240 nan 8.230 nan 0.000 0.432 76 K N -1.298 119.197 120.400 0.158 0.000 2.211 76 K HA -0.207 4.639 4.320 0.877 0.000 0.203 76 K C 1.979 178.716 176.600 0.229 0.000 1.050 76 K CA 1.100 57.522 56.287 0.224 0.000 0.945 76 K CB -0.106 32.529 32.500 0.225 0.000 0.732 76 K HN 0.312 nan 8.250 nan 0.000 0.451 77 H N -0.164 118.989 119.070 0.137 0.000 2.415 77 H HA 0.113 4.853 4.556 0.307 0.000 0.297 77 H C 0.156 175.564 175.328 0.133 0.000 1.048 77 H CA 0.501 56.623 56.048 0.122 0.000 1.365 77 H CB 0.346 30.129 29.762 0.035 0.000 1.421 77 H HN -0.108 nan 8.280 nan 0.000 0.533 78 M N 1.749 121.452 119.600 0.171 0.000 2.251 78 M HA 0.115 5.121 4.480 0.877 0.000 0.346 78 M C -0.612 175.739 176.300 0.084 0.000 1.499 78 M CA 0.653 56.056 55.300 0.172 0.000 1.128 78 M CB 0.224 32.897 32.600 0.122 0.000 1.809 78 M HN 0.143 nan 8.290 nan 0.000 0.464 79 K N 2.799 123.222 120.400 0.038 0.000 2.753 79 K HA 0.331 5.177 4.320 0.877 0.000 0.185 79 K C -0.918 175.532 176.600 -0.251 0.000 1.071 79 K CA -0.267 55.990 56.287 -0.050 0.000 0.999 79 K CB 1.000 33.500 32.500 -0.000 0.000 1.244 79 K HN 0.552 nan 8.250 nan 0.000 0.594 80 H N 0.331 119.118 119.070 -0.471 0.000 3.046 80 H HA 0.142 5.221 4.556 0.872 0.000 0.363 80 H C -0.102 175.021 175.328 -0.341 0.000 1.203 80 H CA -0.360 55.328 56.048 -0.600 0.000 1.169 80 H CB 1.845 30.907 29.762 -1.167 0.000 1.851 80 H HN 0.335 nan 8.280 nan 0.000 0.546 81 E N 1.656 121.576 120.200 -0.467 0.000 2.204 81 E HA -0.124 4.752 4.350 0.877 0.000 0.195 81 E C 0.265 176.793 176.600 -0.121 0.000 0.990 81 E CA 1.378 57.620 56.400 -0.264 0.000 0.821 81 E CB 0.151 29.671 29.700 -0.301 0.000 0.750 81 E HN 0.488 nan 8.360 nan 0.000 0.477 82 N N -0.430 118.307 118.700 0.063 0.000 2.275 82 N HA 0.125 5.391 4.740 0.877 0.000 0.236 82 N C -1.444 174.037 175.510 -0.048 0.000 1.154 82 N CA -0.142 52.902 53.050 -0.011 0.000 0.866 82 N CB 1.444 39.898 38.487 -0.055 0.000 1.093 82 N HN -0.158 nan 8.380 nan 0.000 0.515 83 V N 1.229 121.119 119.914 -0.040 0.000 2.623 83 V HA 0.300 4.946 4.120 0.877 0.000 0.304 83 V C -0.134 175.980 176.094 0.033 0.000 1.054 83 V CA -0.961 61.282 62.300 -0.094 0.000 0.882 83 V CB 2.149 33.793 31.823 -0.300 0.000 1.002 83 V HN 0.132 nan 8.190 nan 0.000 0.424 84 I N 3.772 124.452 120.570 0.182 0.000 2.683 84 I HA 0.309 5.005 4.170 0.877 0.000 0.286 84 I C 0.982 177.239 176.117 0.233 0.000 1.175 84 I CA 1.129 62.556 61.300 0.212 0.000 1.429 84 I CB 0.806 38.929 38.000 0.206 0.000 1.371 84 I HN 0.822 nan 8.210 nan 0.000 0.569 85 G N 6.609 115.515 108.800 0.177 0.000 2.630 85 G HA2 0.528 5.014 3.960 0.877 0.000 0.296 85 G HA3 0.528 5.014 3.960 0.877 0.000 0.296 85 G C -1.096 173.882 174.900 0.129 0.000 1.285 85 G CA -0.717 44.479 45.100 0.161 0.000 0.958 85 G HN 0.468 nan 8.290 nan 0.000 0.479 86 L N 1.596 122.896 121.223 0.129 0.000 2.278 86 L HA 0.300 5.166 4.340 0.877 0.000 0.287 86 L C 0.945 177.908 176.870 0.155 0.000 1.072 86 L CA -0.444 54.439 54.840 0.073 0.000 0.819 86 L CB 1.147 43.229 42.059 0.039 0.000 1.176 86 L HN 0.521 nan 8.230 nan 0.000 0.435 87 L N 2.844 124.107 121.223 0.066 0.000 2.209 87 L HA 0.120 4.986 4.340 0.877 0.000 0.207 87 L C 0.140 177.162 176.870 0.252 0.000 1.094 87 L CA 0.711 55.622 54.840 0.119 0.000 0.790 87 L CB 0.065 42.098 42.059 -0.043 0.000 0.932 87 L HN 0.635 nan 8.230 nan 0.000 0.447 88 D N -2.143 118.269 120.400 0.019 0.000 2.653 88 D HA 0.385 5.551 4.640 0.877 0.000 0.258 88 D C -1.668 174.431 176.300 -0.335 0.000 1.252 88 D CA -0.207 53.756 54.000 -0.062 0.000 0.777 88 D CB 2.569 43.544 40.800 0.292 0.000 1.339 88 D HN -0.286 nan 8.370 nan 0.000 0.422 89 V N 2.987 122.691 119.914 -0.350 0.000 2.711 89 V HA 0.834 5.479 4.120 0.877 0.000 0.304 89 V C -1.699 174.420 176.094 0.042 0.000 1.097 89 V CA -0.463 61.671 62.300 -0.278 0.000 0.906 89 V CB 0.923 32.502 31.823 -0.406 0.000 1.015 89 V HN 0.539 nan 8.190 nan 0.000 0.427 90 F N 2.855 122.873 119.950 0.113 0.000 2.664 90 F HA 0.945 5.999 4.527 0.877 0.000 0.317 90 F C -0.625 175.390 175.800 0.359 0.000 1.108 90 F CA -0.700 57.436 58.000 0.227 0.000 0.957 90 F CB 1.880 41.029 39.000 0.248 0.000 1.365 90 F HN 0.526 nan 8.300 nan 0.000 0.475 91 T N 0.762 115.698 114.554 0.637 0.000 2.933 91 T HA 0.490 5.365 4.350 0.877 0.000 0.305 91 T C -2.444 172.449 174.700 0.322 0.000 1.092 91 T CA -1.783 60.649 62.100 0.554 0.000 1.008 91 T CB 1.901 71.130 68.868 0.602 0.000 1.102 91 T HN 0.523 nan 8.240 nan 0.000 0.469 92 P HA 0.221 nan 4.420 nan 0.000 0.233 92 P C 0.293 177.390 177.300 -0.337 0.000 1.167 92 P CA 0.047 62.707 63.100 -0.733 0.000 0.770 92 P CB -0.186 31.232 31.700 -0.471 0.000 0.837 93 A N 0.737 123.564 122.820 0.012 0.000 2.477 93 A HA 0.108 4.954 4.320 0.877 0.000 0.246 93 A C 1.281 178.913 177.584 0.079 0.000 1.078 93 A CA -0.076 52.013 52.037 0.085 0.000 0.770 93 A CB 0.044 19.195 19.000 0.251 0.000 1.011 93 A HN 0.053 nan 8.150 nan 0.000 0.494 94 R N 0.694 121.222 120.500 0.046 0.000 2.254 94 R HA 0.101 4.967 4.340 0.877 0.000 0.195 94 R C 0.285 176.639 176.300 0.089 0.000 0.957 94 R CA 0.978 57.117 56.100 0.065 0.000 1.024 94 R CB 0.130 30.449 30.300 0.032 0.000 0.952 94 R HN 0.824 nan 8.270 nan 0.000 0.484 95 S N -1.022 114.697 115.700 0.030 0.000 2.618 95 S HA 0.189 5.185 4.470 0.877 0.000 0.277 95 S C 0.397 174.780 174.600 -0.363 0.000 1.138 95 S CA -0.919 57.239 58.200 -0.070 0.000 0.844 95 S CB 1.688 64.853 63.200 -0.058 0.000 1.127 95 S HN -0.000 nan 8.310 nan 0.000 0.474 96 L N 1.193 121.999 121.223 -0.695 0.000 2.079 96 L HA 0.019 4.885 4.340 0.877 0.000 0.210 96 L C 2.108 178.772 176.870 -0.344 0.000 1.081 96 L CA 2.178 56.477 54.840 -0.901 0.000 0.752 96 L CB -1.273 40.409 42.059 -0.629 0.000 0.896 96 L HN 0.854 nan 8.230 nan 0.000 0.433 97 E N -0.087 119.985 120.200 -0.213 0.000 2.085 97 E HA -0.250 4.626 4.350 0.877 0.000 0.194 97 E C 2.195 178.748 176.600 -0.078 0.000 0.994 97 E CA 1.695 58.025 56.400 -0.117 0.000 0.801 97 E CB -0.248 29.402 29.700 -0.083 0.000 0.743 97 E HN 0.666 nan 8.360 nan 0.000 0.453 98 E N -0.659 119.504 120.200 -0.061 0.000 2.371 98 E HA -0.051 4.825 4.350 0.877 0.000 0.194 98 E C -0.223 176.412 176.600 0.059 0.000 1.012 98 E CA -0.337 56.059 56.400 -0.007 0.000 0.860 98 E CB 0.071 29.771 29.700 0.001 0.000 0.811 98 E HN 0.115 nan 8.360 nan 0.000 0.502 99 F N 1.904 121.758 119.950 -0.161 0.000 2.519 99 F HA -0.028 5.024 4.527 0.874 0.000 0.381 99 F C 0.707 176.503 175.800 -0.005 0.000 1.076 99 F CA 0.738 58.678 58.000 -0.100 0.000 1.095 99 F CB -0.022 38.823 39.000 -0.259 0.000 1.046 99 F HN -0.038 nan 8.300 nan 0.000 0.559 100 N N 2.758 121.412 118.700 -0.076 0.000 2.011 100 N HA 0.011 5.277 4.740 0.877 0.000 0.228 100 N C -1.100 174.364 175.510 -0.077 0.000 1.378 100 N CA 0.022 53.043 53.050 -0.050 0.000 0.852 100 N CB 0.713 39.198 38.487 -0.004 0.000 1.111 100 N HN 0.480 nan 8.380 nan 0.000 0.497 101 D N 0.641 121.005 120.400 -0.060 0.000 2.738 101 D HA 0.401 5.567 4.640 0.877 0.000 0.237 101 D C -0.753 175.560 176.300 0.022 0.000 1.123 101 D CA -0.268 53.676 54.000 -0.092 0.000 0.856 101 D CB 3.439 44.240 40.800 0.002 0.000 1.552 101 D HN -0.302 nan 8.370 nan 0.000 0.480 102 V N 2.320 122.114 119.914 -0.201 0.000 2.577 102 V HA 0.366 5.012 4.120 0.877 0.000 0.303 102 V C -1.300 174.560 176.094 -0.390 0.000 1.042 102 V CA -0.701 61.544 62.300 -0.093 0.000 0.872 102 V CB 1.391 33.166 31.823 -0.081 0.000 0.998 102 V HN 0.417 nan 8.190 nan 0.000 0.423 103 Y N 4.741 124.780 120.300 -0.435 0.000 2.364 103 Y HA 0.736 5.810 4.550 0.875 0.000 0.340 103 Y C -0.121 175.389 175.900 -0.650 0.000 0.975 103 Y CA -0.723 56.969 58.100 -0.680 0.000 1.089 103 Y CB 1.895 39.579 38.460 -1.292 0.000 1.192 103 Y HN 0.431 nan 8.280 nan 0.000 0.454 104 L N 3.976 125.023 121.223 -0.293 0.000 2.346 104 L HA 0.820 5.686 4.340 0.877 0.000 0.274 104 L C -1.041 175.723 176.870 -0.175 0.000 1.007 104 L CA -1.168 53.530 54.840 -0.236 0.000 0.818 104 L CB 1.859 43.807 42.059 -0.185 0.000 1.284 104 L HN 0.289 nan 8.230 nan 0.000 0.424 105 V N 1.100 120.918 119.914 -0.159 0.000 2.588 105 V HA 0.701 5.347 4.120 0.877 0.000 0.304 105 V C -0.174 175.870 176.094 -0.084 0.000 1.042 105 V CA -0.356 61.874 62.300 -0.117 0.000 0.877 105 V CB 1.892 33.638 31.823 -0.129 0.000 0.996 105 V HN 0.863 nan 8.190 nan 0.000 0.425 106 T N 1.221 115.734 114.554 -0.068 0.000 2.778 106 T HA 0.442 5.318 4.350 0.877 0.000 0.293 106 T C -0.831 173.823 174.700 -0.077 0.000 1.144 106 T CA -0.562 61.505 62.100 -0.055 0.000 1.010 106 T CB 1.352 70.230 68.868 0.016 0.000 1.325 106 T HN 0.748 nan 8.240 nan 0.000 0.515 107 H N 1.294 120.381 119.070 0.028 0.000 2.815 107 H HA 0.224 5.305 4.556 0.874 0.000 0.350 107 H C -0.030 175.311 175.328 0.021 0.000 1.080 107 H CA -0.065 55.998 56.048 0.026 0.000 1.433 107 H CB 0.729 30.504 29.762 0.020 0.000 1.432 107 H HN 0.275 nan 8.280 nan 0.000 0.592 108 L N 4.323 125.628 121.223 0.135 0.000 2.319 108 L HA 0.133 4.999 4.340 0.877 0.000 0.280 108 L C -0.347 176.577 176.870 0.091 0.000 1.099 108 L CA -0.113 54.781 54.840 0.090 0.000 0.828 108 L CB 0.367 42.473 42.059 0.079 0.000 1.150 108 L HN 0.451 nan 8.230 nan 0.000 0.442 109 M N 3.485 123.121 119.600 0.060 0.000 2.478 109 M HA 0.349 5.355 4.480 0.877 0.000 0.327 109 M C 1.303 177.620 176.300 0.028 0.000 1.187 109 M CA -0.179 55.143 55.300 0.037 0.000 1.022 109 M CB 1.007 33.619 32.600 0.021 0.000 1.629 109 M HN 0.722 nan 8.290 nan 0.000 0.461 110 G N 1.221 110.034 108.800 0.021 0.000 2.404 110 G HA2 0.241 4.727 3.960 0.877 0.000 0.215 110 G HA3 0.241 4.727 3.960 0.877 0.000 0.215 110 G C 0.329 175.238 174.900 0.016 0.000 1.174 110 G CA 1.002 46.115 45.100 0.021 0.000 0.780 110 G HN 0.822 nan 8.290 nan 0.000 0.537 111 A N -0.575 122.250 122.820 0.008 0.000 2.568 111 A HA 0.609 5.455 4.320 0.877 0.000 0.291 111 A C -1.764 175.817 177.584 -0.006 0.000 1.159 111 A CA -0.053 51.986 52.037 0.005 0.000 0.679 111 A CB 1.062 20.068 19.000 0.010 0.000 1.285 111 A HN 0.300 nan 8.150 nan 0.000 0.428 112 D N -1.004 119.390 120.400 -0.009 0.000 2.272 112 D HA 0.466 5.632 4.640 0.877 0.000 0.247 112 D C 0.460 176.747 176.300 -0.021 0.000 0.990 112 D CA -0.640 53.347 54.000 -0.022 0.000 0.931 112 D CB 0.847 41.630 40.800 -0.027 0.000 1.195 112 D HN 0.187 nan 8.370 nan 0.000 0.477 113 L N 1.224 122.425 121.223 -0.038 0.000 2.265 113 L HA -0.033 4.832 4.340 0.877 0.000 0.215 113 L C 1.687 178.547 176.870 -0.016 0.000 1.117 113 L CA 1.400 56.220 54.840 -0.033 0.000 0.782 113 L CB -1.401 40.622 42.059 -0.061 0.000 0.914 113 L HN 0.609 nan 8.230 nan 0.000 0.441 114 N N -0.497 118.191 118.700 -0.020 0.000 2.084 114 N HA -0.182 5.084 4.740 0.877 0.000 0.190 114 N C 1.533 177.058 175.510 0.025 0.000 1.030 114 N CA 1.525 54.580 53.050 0.007 0.000 0.849 114 N CB -0.032 38.452 38.487 -0.005 0.000 1.012 114 N HN 0.310 nan 8.380 nan 0.000 0.423 115 N N -0.149 118.560 118.700 0.015 0.000 2.416 115 N HA 0.037 5.303 4.740 0.877 0.000 0.177 115 N C 1.535 177.061 175.510 0.026 0.000 1.036 115 N CA 0.419 53.482 53.050 0.021 0.000 0.901 115 N CB 0.186 38.682 38.487 0.015 0.000 0.976 115 N HN 0.395 nan 8.380 nan 0.000 0.444 116 I N 0.034 120.619 120.570 0.025 0.000 2.333 116 I HA -0.108 4.588 4.170 0.877 0.000 0.246 116 I C 1.959 178.102 176.117 0.042 0.000 1.106 116 I CA 0.589 61.910 61.300 0.035 0.000 1.411 116 I CB -0.024 37.996 38.000 0.034 0.000 1.082 116 I HN -0.120 nan 8.210 nan 0.000 0.420 117 V N 1.032 120.970 119.914 0.040 0.000 3.444 117 V HA -0.157 4.489 4.120 0.877 0.000 0.271 117 V C 1.919 178.040 176.094 0.045 0.000 1.188 117 V CA 1.478 63.806 62.300 0.046 0.000 1.168 117 V CB -0.622 31.230 31.823 0.048 0.000 0.810 117 V HN 0.305 nan 8.190 nan 0.000 0.500 118 K N -1.337 119.088 120.400 0.042 0.000 2.358 118 K HA 0.160 5.006 4.320 0.877 0.000 0.200 118 K C 0.515 177.134 176.600 0.033 0.000 1.030 118 K CA 0.357 56.668 56.287 0.039 0.000 1.097 118 K CB 0.275 32.801 32.500 0.042 0.000 0.862 118 K HN 0.549 nan 8.250 nan 0.000 0.534 119 C N 0.838 120.158 119.300 0.034 0.000 2.913 119 C HA 0.356 5.342 4.460 0.877 0.000 0.246 119 C C 0.500 175.510 174.990 0.033 0.000 1.857 119 C CA -0.780 58.257 59.018 0.031 0.000 1.690 119 C CB 0.172 27.930 27.740 0.031 0.000 3.235 119 C HN 0.449 nan 8.230 nan 0.000 0.475 120 Q N 1.122 120.942 119.800 0.032 0.000 1.695 120 Q HA 0.235 5.101 4.340 0.877 0.000 0.146 120 Q C -0.392 175.628 176.000 0.034 0.000 0.477 120 Q CA 0.160 55.981 55.803 0.031 0.000 0.781 120 Q CB 0.174 28.925 28.738 0.023 0.000 0.877 120 Q HN 0.463 nan 8.270 nan 0.000 0.227 121 K N 1.689 122.105 120.400 0.026 0.000 2.262 121 K HA 0.420 5.266 4.320 0.877 0.000 0.282 121 K C -0.595 176.023 176.600 0.030 0.000 1.066 121 K CA -0.137 56.167 56.287 0.029 0.000 0.901 121 K CB 0.496 33.009 32.500 0.020 0.000 1.089 121 K HN 0.092 nan 8.250 nan 0.000 0.476 122 L N 3.265 124.519 121.223 0.052 0.000 2.395 122 L HA 0.205 5.071 4.340 0.877 0.000 0.269 122 L C 0.774 177.676 176.870 0.052 0.000 1.133 122 L CA -0.218 54.665 54.840 0.071 0.000 0.812 122 L CB 1.157 43.301 42.059 0.141 0.000 1.125 122 L HN 0.736 nan 8.230 nan 0.000 0.452 123 T N -2.619 111.940 114.554 0.007 0.000 2.860 123 T HA 0.041 4.917 4.350 0.877 0.000 0.299 123 T C 0.776 175.536 174.700 0.099 0.000 1.045 123 T CA -0.472 61.635 62.100 0.012 0.000 1.071 123 T CB 0.841 69.667 68.868 -0.071 0.000 0.985 123 T HN 0.700 nan 8.240 nan 0.000 0.537 124 D N 0.294 120.754 120.400 0.100 0.000 2.149 124 D HA -0.184 4.982 4.640 0.877 0.000 0.198 124 D C 1.628 178.020 176.300 0.153 0.000 0.990 124 D CA 1.640 55.729 54.000 0.149 0.000 0.839 124 D CB -0.304 40.579 40.800 0.139 0.000 0.948 124 D HN 0.803 nan 8.370 nan 0.000 0.460 125 D N -1.527 118.953 120.400 0.134 0.000 2.144 125 D HA -0.194 4.972 4.640 0.877 0.000 0.199 125 D C 1.720 178.200 176.300 0.300 0.000 0.984 125 D CA 1.214 55.323 54.000 0.181 0.000 0.834 125 D CB -0.131 40.762 40.800 0.155 0.000 0.955 125 D HN 0.272 nan 8.370 nan 0.000 0.465 126 H N -0.802 118.344 119.070 0.126 0.000 2.357 126 H HA -0.004 5.078 4.556 0.878 0.000 0.301 126 H C 2.213 177.633 175.328 0.154 0.000 1.082 126 H CA 1.285 57.420 56.048 0.144 0.000 1.342 126 H CB -0.408 29.417 29.762 0.104 0.000 1.389 126 H HN 0.048 nan 8.280 nan 0.000 0.511 127 V N 0.630 120.705 119.914 0.268 0.000 2.287 127 V HA -0.305 4.341 4.120 0.877 0.000 0.248 127 V C 2.275 178.540 176.094 0.286 0.000 1.053 127 V CA 1.977 64.420 62.300 0.239 0.000 1.027 127 V CB -0.604 31.365 31.823 0.243 0.000 0.646 127 V HN 0.455 nan 8.190 nan 0.000 0.447 128 Q N -1.027 118.913 119.800 0.234 0.000 2.062 128 Q HA -0.270 4.596 4.340 0.877 0.000 0.209 128 Q C 2.203 178.405 176.000 0.335 0.000 0.996 128 Q CA 2.407 58.312 55.803 0.171 0.000 0.859 128 Q CB -0.359 28.366 28.738 -0.022 0.000 0.920 128 Q HN 0.625 nan 8.270 nan 0.000 0.415 129 F N 0.903 120.800 119.950 -0.088 0.000 2.146 129 F HA -0.120 4.934 4.527 0.878 0.000 0.298 129 F C 1.792 177.487 175.800 -0.175 0.000 1.096 129 F CA 1.131 58.860 58.000 -0.453 0.000 1.275 129 F CB -0.249 38.403 39.000 -0.580 0.000 1.008 129 F HN -0.024 nan 8.300 nan 0.000 0.480 130 L N -0.468 120.687 121.223 -0.113 0.000 2.056 130 L HA -0.232 4.634 4.340 0.877 0.000 0.207 130 L C 2.423 179.217 176.870 -0.127 0.000 1.078 130 L CA 0.671 55.390 54.840 -0.201 0.000 0.749 130 L CB -0.695 41.313 42.059 -0.085 0.000 0.901 130 L HN 0.090 nan 8.230 nan 0.000 0.433 131 I N -0.880 119.718 120.570 0.047 0.000 2.315 131 I HA -0.301 4.395 4.170 0.877 0.000 0.248 131 I C 2.506 178.540 176.117 -0.137 0.000 1.117 131 I CA 1.493 62.839 61.300 0.077 0.000 1.404 131 I CB -1.194 37.008 38.000 0.337 0.000 1.071 131 I HN 0.248 nan 8.210 nan 0.000 0.419 132 Y N 2.316 122.427 120.300 -0.314 0.000 2.097 132 Y HA -0.306 4.771 4.550 0.879 0.000 0.282 132 Y C 2.762 178.408 175.900 -0.423 0.000 1.152 132 Y CA 2.045 59.761 58.100 -0.640 0.000 1.136 132 Y CB -0.491 37.763 38.460 -0.344 0.000 0.975 132 Y HN 0.222 nan 8.280 nan 0.000 0.498 133 Q N -0.081 119.444 119.800 -0.458 0.000 2.124 133 Q HA -0.176 4.690 4.340 0.877 0.000 0.202 133 Q C 2.337 178.107 176.000 -0.383 0.000 0.977 133 Q CA 2.061 57.584 55.803 -0.467 0.000 0.850 133 Q CB -0.232 28.213 28.738 -0.487 0.000 0.901 133 Q HN 0.595 nan 8.270 nan 0.000 0.429 134 I N 0.519 120.898 120.570 -0.318 0.000 2.179 134 I HA -0.311 4.385 4.170 0.877 0.000 0.242 134 I C 2.173 178.119 176.117 -0.285 0.000 1.088 134 I CA 1.200 62.351 61.300 -0.248 0.000 1.357 134 I CB -0.313 37.581 38.000 -0.176 0.000 1.051 134 I HN 0.199 nan 8.210 nan 0.000 0.409 135 L N 0.165 121.185 121.223 -0.338 0.000 2.083 135 L HA -0.194 4.672 4.340 0.877 0.000 0.209 135 L C 2.788 179.436 176.870 -0.371 0.000 1.083 135 L CA 1.210 55.851 54.840 -0.333 0.000 0.752 135 L CB -0.538 41.294 42.059 -0.378 0.000 0.899 135 L HN 0.232 nan 8.230 nan 0.000 0.433 136 R N 0.224 120.431 120.500 -0.488 0.000 2.066 136 R HA -0.126 4.740 4.340 0.877 0.000 0.232 136 R C 2.277 178.389 176.300 -0.314 0.000 1.131 136 R CA 1.471 57.346 56.100 -0.376 0.000 0.955 136 R CB -0.452 29.565 30.300 -0.472 0.000 0.851 136 R HN 0.355 nan 8.270 nan 0.000 0.432 137 G N 0.802 109.390 108.800 -0.353 0.000 2.422 137 G HA2 -0.211 4.275 3.960 0.877 0.000 0.218 137 G HA3 -0.211 4.275 3.960 0.877 0.000 0.218 137 G C 1.434 176.070 174.900 -0.439 0.000 1.146 137 G CA 0.546 45.352 45.100 -0.491 0.000 0.769 137 G HN 0.236 nan 8.290 nan 0.000 0.547 138 L N 0.069 121.057 121.223 -0.392 0.000 2.156 138 L HA 0.029 4.895 4.340 0.877 0.000 0.208 138 L C 2.760 179.304 176.870 -0.543 0.000 1.095 138 L CA 1.190 55.702 54.840 -0.547 0.000 0.770 138 L CB -0.284 41.448 42.059 -0.545 0.000 0.914 138 L HN 0.225 nan 8.230 nan 0.000 0.439 139 K N -0.053 120.164 120.400 -0.304 0.000 2.074 139 K HA -0.285 4.561 4.320 0.877 0.000 0.209 139 K C 2.280 178.820 176.600 -0.099 0.000 1.048 139 K CA 1.941 58.146 56.287 -0.137 0.000 0.926 139 K CB -0.288 32.168 32.500 -0.073 0.000 0.713 139 K HN 0.213 nan 8.250 nan 0.000 0.444 140 Y N 1.007 121.116 120.300 -0.318 0.000 2.184 140 Y HA -0.126 4.949 4.550 0.876 0.000 0.290 140 Y C 1.855 177.616 175.900 -0.231 0.000 1.129 140 Y CA 1.616 59.542 58.100 -0.291 0.000 1.144 140 Y CB -0.079 38.026 38.460 -0.592 0.000 0.995 140 Y HN -0.003 nan 8.280 nan 0.000 0.513 141 I N -0.259 120.188 120.570 -0.205 0.000 2.179 141 I HA -0.375 4.321 4.170 0.877 0.000 0.242 141 I C 2.269 178.341 176.117 -0.075 0.000 1.088 141 I CA 1.922 63.088 61.300 -0.224 0.000 1.357 141 I CB -0.642 37.182 38.000 -0.294 0.000 1.051 141 I HN 0.343 nan 8.210 nan 0.000 0.409 142 H N -0.106 118.901 119.070 -0.105 0.000 2.387 142 H HA -0.153 4.926 4.556 0.872 0.000 0.299 142 H C 2.513 177.801 175.328 -0.067 0.000 1.099 142 H CA 1.296 57.312 56.048 -0.054 0.000 1.315 142 H CB -0.013 29.736 29.762 -0.022 0.000 1.380 142 H HN 0.401 nan 8.280 nan 0.000 0.513 143 S N 0.629 116.335 115.700 0.009 0.000 2.442 143 S HA -0.046 4.950 4.470 0.877 0.000 0.236 143 S C 1.976 176.538 174.600 -0.063 0.000 1.007 143 S CA 0.658 58.834 58.200 -0.041 0.000 0.965 143 S CB 0.033 63.181 63.200 -0.085 0.000 0.773 143 S HN 0.411 nan 8.310 nan 0.000 0.504 144 A N 1.004 123.764 122.820 -0.100 0.000 2.379 144 A HA 0.295 5.141 4.320 0.877 0.000 0.236 144 A C 0.376 177.976 177.584 0.028 0.000 1.272 144 A CA 0.186 52.194 52.037 -0.049 0.000 0.886 144 A CB -0.355 18.571 19.000 -0.123 0.000 0.962 144 A HN 0.405 nan 8.150 nan 0.000 0.504 145 D N -0.968 119.450 120.400 0.030 0.000 2.870 145 D HA -0.156 5.010 4.640 0.877 0.000 0.228 145 D C -0.327 176.018 176.300 0.076 0.000 1.147 145 D CA 1.077 55.104 54.000 0.046 0.000 0.757 145 D CB -1.461 39.360 40.800 0.036 0.000 1.091 145 D HN 0.538 nan 8.370 nan 0.000 0.429 146 I N 0.509 121.127 120.570 0.079 0.000 2.493 146 I HA 0.451 5.147 4.170 0.877 0.000 0.298 146 I C 0.639 176.859 176.117 0.172 0.000 0.998 146 I CA -0.766 60.596 61.300 0.103 0.000 1.137 146 I CB 1.849 39.870 38.000 0.035 0.000 1.310 146 I HN -0.145 nan 8.210 nan 0.000 0.445 147 I N 4.136 124.814 120.570 0.179 0.000 2.646 147 I HA 0.254 4.950 4.170 0.877 0.000 0.299 147 I C 0.968 177.231 176.117 0.243 0.000 1.036 147 I CA -0.667 60.777 61.300 0.240 0.000 1.074 147 I CB 1.953 40.059 38.000 0.176 0.000 1.258 147 I HN 0.657 nan 8.210 nan 0.000 0.430 148 H N 4.756 123.958 119.070 0.219 0.000 2.276 148 H HA 0.027 5.111 4.556 0.881 0.000 0.301 148 H C 1.219 176.613 175.328 0.109 0.000 1.073 148 H CA 2.211 58.367 56.048 0.180 0.000 1.311 148 H CB 0.414 30.267 29.762 0.150 0.000 1.379 148 H HN 0.601 nan 8.280 nan 0.000 0.494 149 R N -1.112 119.576 120.500 0.314 0.000 3.769 149 R HA -0.193 4.673 4.340 0.877 0.000 0.443 149 R C -0.249 176.146 176.300 0.159 0.000 0.647 149 R CA 1.496 57.691 56.100 0.157 0.000 1.563 149 R CB -1.360 28.981 30.300 0.068 0.000 2.174 149 R HN 0.371 nan 8.270 nan 0.000 0.403 150 D N 0.294 120.896 120.400 0.337 0.000 2.895 150 D HA 0.172 5.338 4.640 0.877 0.000 0.350 150 D C -0.957 175.252 176.300 -0.152 0.000 1.389 150 D CA -0.410 53.673 54.000 0.140 0.000 0.812 150 D CB 0.381 41.261 40.800 0.134 0.000 1.164 150 D HN 0.050 nan 8.370 nan 0.000 0.455 151 L N 2.150 123.132 121.223 -0.401 0.000 2.513 151 L HA 0.243 5.109 4.340 0.877 0.000 0.272 151 L C 0.061 176.739 176.870 -0.321 0.000 1.187 151 L CA 0.892 55.345 54.840 -0.645 0.000 0.895 151 L CB -0.069 41.748 42.059 -0.404 0.000 1.147 151 L HN 0.212 nan 8.230 nan 0.000 0.483 152 K N 2.964 123.132 120.400 -0.387 0.000 2.607 152 K HA 0.465 5.311 4.320 0.877 0.000 0.287 152 K C -2.799 173.528 176.600 -0.455 0.000 0.996 152 K CA -1.554 54.403 56.287 -0.551 0.000 0.876 152 K CB 0.841 33.092 32.500 -0.415 0.000 1.496 152 K HN 0.047 nan 8.250 nan 0.000 0.415 153 P HA -0.237 nan 4.420 nan 0.000 0.216 153 P C 1.258 178.460 177.300 -0.162 0.000 1.150 153 P CA 2.040 64.978 63.100 -0.270 0.000 0.843 153 P CB 0.071 31.648 31.700 -0.204 0.000 0.787 154 S N -0.591 115.020 115.700 -0.149 0.000 2.474 154 S HA -0.113 4.883 4.470 0.877 0.000 0.235 154 S C 1.264 175.815 174.600 -0.082 0.000 0.997 154 S CA 1.088 59.233 58.200 -0.091 0.000 0.949 154 S CB -1.288 61.866 63.200 -0.076 0.000 0.766 154 S HN 0.253 nan 8.310 nan 0.000 0.517 155 N N 0.728 119.368 118.700 -0.100 0.000 2.238 155 N HA 0.277 5.542 4.740 0.877 0.000 0.222 155 N C -0.570 174.919 175.510 -0.034 0.000 1.133 155 N CA -0.322 52.702 53.050 -0.045 0.000 0.854 155 N CB -0.186 38.313 38.487 0.020 0.000 1.041 155 N HN 0.379 nan 8.380 nan 0.000 0.510 156 L N 0.733 121.913 121.223 -0.072 0.000 2.316 156 L HA 0.753 5.619 4.340 0.877 0.000 0.280 156 L C -0.453 176.383 176.870 -0.056 0.000 1.006 156 L CA -1.022 53.777 54.840 -0.069 0.000 0.836 156 L CB 1.562 43.558 42.059 -0.105 0.000 1.221 156 L HN 0.102 nan 8.230 nan 0.000 0.418 157 A N 3.592 126.388 122.820 -0.041 0.000 2.324 157 A HA 0.826 5.672 4.320 0.877 0.000 0.330 157 A C -0.886 176.671 177.584 -0.046 0.000 1.165 157 A CA -0.546 51.472 52.037 -0.032 0.000 0.813 157 A CB 1.961 20.954 19.000 -0.011 0.000 1.197 157 A HN 0.455 nan 8.150 nan 0.000 0.484 158 V N 2.771 122.662 119.914 -0.039 0.000 2.971 158 V HA 0.545 5.191 4.120 0.877 0.000 0.309 158 V C -1.211 174.868 176.094 -0.026 0.000 1.130 158 V CA -0.949 61.321 62.300 -0.050 0.000 0.964 158 V CB 2.340 34.123 31.823 -0.066 0.000 1.029 158 V HN 1.005 nan 8.190 nan 0.000 0.427 159 N N 2.741 121.425 118.700 -0.026 0.000 2.478 159 N HA 0.427 5.693 4.740 0.877 0.000 0.275 159 N C 0.807 176.323 175.510 0.010 0.000 1.221 159 N CA -0.587 52.461 53.050 -0.003 0.000 0.979 159 N CB 0.959 39.442 38.487 -0.005 0.000 1.202 159 N HN 0.700 nan 8.380 nan 0.000 0.564 160 E N 0.360 120.575 120.200 0.024 0.000 2.160 160 E HA -0.183 4.693 4.350 0.877 0.000 0.195 160 E C 0.322 176.949 176.600 0.045 0.000 0.991 160 E CA 1.181 57.604 56.400 0.038 0.000 0.810 160 E CB -0.161 29.562 29.700 0.039 0.000 0.742 160 E HN 0.601 nan 8.360 nan 0.000 0.466 161 D N -0.518 119.907 120.400 0.041 0.000 2.336 161 D HA -0.040 5.126 4.640 0.877 0.000 0.229 161 D C 0.546 176.898 176.300 0.087 0.000 1.061 161 D CA -0.007 54.026 54.000 0.055 0.000 0.875 161 D CB -0.544 40.286 40.800 0.050 0.000 0.904 161 D HN 0.104 nan 8.370 nan 0.000 0.525 162 C N -0.430 118.898 119.300 0.046 0.000 4.741 162 C HA -0.145 4.841 4.460 0.877 0.000 0.252 162 C C 0.218 175.191 174.990 -0.028 0.000 1.314 162 C CA -0.196 58.835 59.018 0.022 0.000 1.567 162 C CB -2.359 25.408 27.740 0.044 0.000 1.662 162 C HN 0.388 nan 8.230 nan 0.000 0.684 163 E N 0.483 120.677 120.200 -0.010 0.000 2.376 163 E HA 0.479 5.355 4.350 0.877 0.000 0.266 163 E C -0.094 176.409 176.600 -0.161 0.000 1.009 163 E CA 0.211 56.546 56.400 -0.108 0.000 0.902 163 E CB 0.726 30.395 29.700 -0.052 0.000 0.972 163 E HN 0.746 nan 8.360 nan 0.000 0.439 164 L N 2.514 123.596 121.223 -0.236 0.000 2.342 164 L HA 0.459 5.325 4.340 0.877 0.000 0.271 164 L C -0.654 176.127 176.870 -0.149 0.000 1.008 164 L CA -0.600 54.126 54.840 -0.190 0.000 0.818 164 L CB 1.216 43.127 42.059 -0.246 0.000 1.296 164 L HN 0.304 nan 8.230 nan 0.000 0.427 165 K N 5.118 125.462 120.400 -0.094 0.000 2.422 165 K HA 0.528 5.373 4.320 0.877 0.000 0.251 165 K C -1.365 175.228 176.600 -0.012 0.000 0.933 165 K CA -0.663 55.593 56.287 -0.051 0.000 0.798 165 K CB 2.589 35.078 32.500 -0.019 0.000 1.238 165 K HN 0.506 nan 8.250 nan 0.000 0.428 166 I N 3.878 124.463 120.570 0.026 0.000 2.365 166 I HA 0.245 4.940 4.170 0.877 0.000 0.291 166 I C -0.387 175.892 176.117 0.270 0.000 1.004 166 I CA -0.625 60.746 61.300 0.118 0.000 1.311 166 I CB 0.549 38.613 38.000 0.106 0.000 1.401 166 I HN 0.269 nan 8.210 nan 0.000 0.491 167 L N 4.778 126.137 121.223 0.226 0.000 2.286 167 L HA 0.500 5.366 4.340 0.877 0.000 0.265 167 L C 0.247 177.146 176.870 0.049 0.000 1.012 167 L CA -0.456 54.454 54.840 0.117 0.000 0.818 167 L CB 0.952 43.018 42.059 0.011 0.000 1.337 167 L HN 0.531 nan 8.230 nan 0.000 0.438 168 D N -0.297 119.895 120.400 -0.346 0.000 2.983 168 D HA -0.233 4.933 4.640 0.877 0.000 0.225 168 D C -0.241 175.592 176.300 -0.778 0.000 1.174 168 D CA 1.044 54.759 54.000 -0.475 0.000 0.831 168 D CB -1.564 39.106 40.800 -0.218 0.000 1.104 168 D HN 0.300 nan 8.370 nan 0.000 0.421 169 F N -1.495 118.074 119.950 -0.635 0.000 2.496 169 F HA 0.456 5.501 4.527 0.864 0.000 0.344 169 F C 1.826 177.397 175.800 -0.383 0.000 1.155 169 F CA -0.258 57.236 58.000 -0.844 0.000 1.302 169 F CB 0.249 39.045 39.000 -0.339 0.000 1.159 169 F HN 0.010 nan 8.300 nan 0.000 0.595 170 G N 1.577 110.320 108.800 -0.094 0.000 2.175 170 G HA2 -0.297 4.189 3.960 0.877 0.000 0.265 170 G HA3 -0.297 4.189 3.960 0.877 0.000 0.265 170 G C 0.476 175.352 174.900 -0.040 0.000 0.979 170 G CA 0.688 45.796 45.100 0.013 0.000 0.663 170 G HN 0.724 nan 8.290 nan 0.000 0.533 171 L N -0.338 120.809 121.223 -0.126 0.000 2.388 171 L HA 0.489 5.355 4.340 0.877 0.000 0.209 171 L C 2.055 178.919 176.870 -0.009 0.000 1.061 171 L CA 0.524 55.334 54.840 -0.049 0.000 0.834 171 L CB -0.316 41.685 42.059 -0.097 0.000 1.029 171 L HN 0.386 nan 8.230 nan 0.000 0.473 172 A N 1.150 123.947 122.820 -0.038 0.000 2.511 172 A HA 0.422 5.268 4.320 0.877 0.000 0.242 172 A C 0.060 177.619 177.584 -0.041 0.000 1.069 172 A CA 0.441 52.464 52.037 -0.023 0.000 0.763 172 A CB 0.195 19.199 19.000 0.008 0.000 1.001 172 A HN 0.338 nan 8.150 nan 0.000 0.498 173 R N -0.183 120.251 120.500 -0.109 0.000 2.781 173 R HA 0.702 5.568 4.340 0.877 0.000 0.269 173 R C -1.123 175.036 176.300 -0.235 0.000 1.025 173 R CA -0.685 55.315 56.100 -0.167 0.000 0.914 173 R CB 1.717 31.875 30.300 -0.237 0.000 1.236 173 R HN 1.122 nan 8.270 nan 0.000 0.465 186 R N 1.254 121.728 120.500 -0.043 0.000 2.154 186 R HA -0.145 4.721 4.340 0.877 0.000 0.248 186 R C 1.239 177.605 176.300 0.110 0.000 1.155 186 R CA 1.586 57.666 56.100 -0.033 0.000 0.979 186 R CB -0.957 29.305 30.300 -0.063 0.000 0.869 186 R HN 0.651 nan 8.270 nan 0.000 0.452 187 W N 0.643 121.887 121.300 -0.093 0.000 2.392 187 W HA -0.058 5.128 4.660 0.876 0.000 0.279 187 W C 1.169 177.437 176.519 -0.419 0.000 1.225 187 W CA 0.305 57.472 57.345 -0.297 0.000 1.233 187 W CB -0.781 28.361 29.460 -0.531 0.000 1.122 187 W HN 0.194 nan 8.180 nan 0.000 0.561 188 Y N -0.934 119.569 120.300 0.338 0.000 2.507 188 Y HA 0.252 5.328 4.550 0.877 0.000 0.254 188 Y C 1.173 177.266 175.900 0.322 0.000 1.171 188 Y CA -0.589 57.684 58.100 0.288 0.000 1.238 188 Y CB -0.319 38.236 38.460 0.158 0.000 1.148 188 Y HN -0.327 nan 8.280 nan 0.000 0.525 189 R N 1.753 122.428 120.500 0.292 0.000 2.308 189 R HA 0.617 5.483 4.340 0.877 0.000 0.305 189 R C 0.085 176.320 176.300 -0.108 0.000 1.053 189 R CA -0.384 55.775 56.100 0.098 0.000 0.957 189 R CB 0.554 30.819 30.300 -0.057 0.000 1.022 189 R HN 0.181 nan 8.270 nan 0.000 0.461 190 A N 6.625 129.271 122.820 -0.290 0.000 2.540 190 A HA 0.144 4.990 4.320 0.877 0.000 0.239 190 A C -1.505 175.540 177.584 -0.900 0.000 1.061 190 A CA -1.124 50.379 52.037 -0.890 0.000 0.758 190 A CB 0.060 18.783 19.000 -0.461 0.000 0.991 190 A HN 0.799 nan 8.150 nan 0.000 0.502 191 P HA -0.251 nan 4.420 nan 0.000 0.216 191 P C 1.112 177.645 177.300 -1.279 0.000 1.150 191 P CA 1.765 64.225 63.100 -1.066 0.000 0.843 191 P CB 0.055 31.167 31.700 -0.980 0.000 0.787 192 E N 0.176 119.748 120.200 -1.047 0.000 2.204 192 E HA -0.129 4.747 4.350 0.877 0.000 0.194 192 E C 2.121 178.403 176.600 -0.529 0.000 0.989 192 E CA 0.783 56.722 56.400 -0.769 0.000 0.824 192 E CB -1.026 28.503 29.700 -0.286 0.000 0.756 192 E HN 0.309 nan 8.360 nan 0.000 0.477 193 I N -0.183 120.075 120.570 -0.520 0.000 3.226 193 I HA 0.017 4.713 4.170 0.877 0.000 0.277 193 I C 2.441 178.330 176.117 -0.380 0.000 1.243 193 I CA 0.140 61.146 61.300 -0.489 0.000 1.459 193 I CB 0.109 37.725 38.000 -0.640 0.000 1.093 193 I HN 0.079 nan 8.210 nan 0.000 0.453 194 M N -0.461 118.881 119.600 -0.431 0.000 2.357 194 M HA -0.060 4.946 4.480 0.877 0.000 0.266 194 M C 1.028 177.159 176.300 -0.282 0.000 1.095 194 M CA 1.307 56.380 55.300 -0.378 0.000 1.156 194 M CB 0.380 32.672 32.600 -0.512 0.000 1.365 194 M HN 0.121 nan 8.290 nan 0.000 0.447 195 L N 0.425 121.376 121.223 -0.453 0.000 2.664 195 L HA 0.199 5.065 4.340 0.877 0.000 0.233 195 L C 0.284 177.024 176.870 -0.216 0.000 1.113 195 L CA 0.517 55.134 54.840 -0.371 0.000 0.896 195 L CB -0.637 41.035 42.059 -0.645 0.000 1.163 195 L HN 0.367 nan 8.230 nan 0.000 0.497 196 N N -1.367 117.209 118.700 -0.206 0.000 2.735 196 N HA -0.261 5.005 4.740 0.877 0.000 0.248 196 N C 0.570 176.163 175.510 0.139 0.000 1.083 196 N CA 0.805 53.848 53.050 -0.011 0.000 0.703 196 N CB -1.370 37.138 38.487 0.035 0.000 1.005 196 N HN 0.357 nan 8.380 nan 0.000 0.550 197 W N 0.565 121.862 121.300 -0.005 0.000 2.360 197 W HA 0.162 5.349 4.660 0.877 0.000 0.323 197 W C 1.856 178.381 176.519 0.009 0.000 1.181 197 W CA 0.363 57.707 57.345 -0.003 0.000 1.261 197 W CB -0.651 28.790 29.460 -0.032 0.000 1.195 197 W HN 0.120 nan 8.180 nan 0.000 0.454 198 M N 1.008 120.799 119.600 0.317 0.000 2.359 198 M HA 0.053 5.059 4.480 0.877 0.000 0.322 198 M C 1.951 178.261 176.300 0.016 0.000 1.166 198 M CA -0.343 55.007 55.300 0.083 0.000 1.067 198 M CB 1.342 33.869 32.600 -0.121 0.000 1.523 198 M HN 0.192 nan 8.290 nan 0.000 0.467 199 H N 1.692 120.831 119.070 0.114 0.000 2.368 199 H HA -0.257 4.824 4.556 0.875 0.000 0.292 199 H C -0.175 175.153 175.328 0.001 0.000 1.117 199 H CA 1.788 57.858 56.048 0.037 0.000 1.231 199 H CB -1.361 28.397 29.762 -0.007 0.000 1.359 199 H HN 0.737 nan 8.280 nan 0.000 0.490 200 Y N 1.318 121.528 120.300 -0.150 0.000 2.526 200 Y HA -0.276 4.799 4.550 0.874 0.000 0.022 200 Y C -0.727 175.179 175.900 0.011 0.000 1.721 200 Y CA -0.334 57.712 58.100 -0.089 0.000 1.405 200 Y CB -1.425 36.984 38.460 -0.085 0.000 2.052 200 Y HN 0.768 nan 8.280 nan 0.000 0.257 201 N N 1.410 120.225 118.700 0.192 0.000 3.439 201 N HA 0.394 5.660 4.740 0.877 0.000 0.343 201 N C 0.126 175.705 175.510 0.115 0.000 1.597 201 N CA -0.087 53.010 53.050 0.077 0.000 0.733 201 N CB 0.289 38.806 38.487 0.051 0.000 1.973 201 N HN 0.738 nan 8.380 nan 0.000 0.646 202 Q N -0.770 118.994 119.800 -0.060 0.000 2.291 202 Q HA -0.081 4.785 4.340 0.877 0.000 0.206 202 Q C 0.901 176.811 176.000 -0.151 0.000 0.976 202 Q CA 1.732 57.358 55.803 -0.294 0.000 0.875 202 Q CB -0.570 27.706 28.738 -0.771 0.000 0.927 202 Q HN 0.861 nan 8.270 nan 0.000 0.450 203 T N -1.507 113.053 114.554 0.010 0.000 3.098 203 T HA -0.052 4.824 4.350 0.877 0.000 0.266 203 T C 1.910 176.710 174.700 0.166 0.000 1.145 203 T CA 0.818 62.988 62.100 0.115 0.000 1.092 203 T CB -0.576 68.367 68.868 0.126 0.000 0.908 203 T HN 0.266 nan 8.240 nan 0.000 0.526 204 V N -0.088 119.908 119.914 0.136 0.000 2.469 204 V HA -0.137 4.508 4.120 0.877 0.000 0.251 204 V C 2.079 178.287 176.094 0.191 0.000 1.064 204 V CA 1.942 64.310 62.300 0.114 0.000 1.066 204 V CB -0.759 31.059 31.823 -0.009 0.000 0.667 204 V HN 0.280 nan 8.190 nan 0.000 0.461 205 D N 0.482 121.010 120.400 0.212 0.000 2.183 205 D HA -0.003 5.162 4.640 0.877 0.000 0.203 205 D C 2.176 178.601 176.300 0.209 0.000 0.969 205 D CA 1.125 55.263 54.000 0.230 0.000 0.842 205 D CB -0.053 40.948 40.800 0.334 0.000 0.957 205 D HN 0.419 nan 8.370 nan 0.000 0.484 206 I N 0.423 121.131 120.570 0.230 0.000 2.315 206 I HA -0.205 4.491 4.170 0.877 0.000 0.248 206 I C 2.368 178.601 176.117 0.192 0.000 1.117 206 I CA 0.655 62.065 61.300 0.184 0.000 1.404 206 I CB -1.150 36.958 38.000 0.179 0.000 1.071 206 I HN 0.270 nan 8.210 nan 0.000 0.419 207 W N 2.211 123.568 121.300 0.095 0.000 2.335 207 W HA -0.264 4.920 4.660 0.874 0.000 0.311 207 W C 2.558 179.153 176.519 0.126 0.000 1.213 207 W CA 2.051 59.461 57.345 0.109 0.000 1.274 207 W CB -0.271 29.238 29.460 0.082 0.000 1.148 207 W HN 0.116 nan 8.180 nan 0.000 0.498 208 S N 0.875 116.763 115.700 0.314 0.000 2.365 208 S HA -0.227 4.769 4.470 0.877 0.000 0.225 208 S C 1.829 176.483 174.600 0.091 0.000 1.039 208 S CA 1.969 60.306 58.200 0.229 0.000 1.033 208 S CB -0.962 62.342 63.200 0.174 0.000 0.887 208 S HN 0.159 nan 8.310 nan 0.000 0.447 209 V N 1.852 121.792 119.914 0.043 0.000 2.282 209 V HA -0.208 4.438 4.120 0.877 0.000 0.249 209 V C 2.669 178.739 176.094 -0.041 0.000 1.057 209 V CA 2.018 64.316 62.300 -0.004 0.000 1.032 209 V CB -1.673 30.152 31.823 0.003 0.000 0.645 209 V HN 0.602 nan 8.190 nan 0.000 0.447 210 G N -1.140 107.603 108.800 -0.094 0.000 2.446 210 G HA2 -0.292 4.194 3.960 0.877 0.000 0.217 210 G HA3 -0.292 4.194 3.960 0.877 0.000 0.217 210 G C 1.733 176.502 174.900 -0.219 0.000 1.168 210 G CA 1.418 46.402 45.100 -0.194 0.000 0.771 210 G HN 0.547 nan 8.290 nan 0.000 0.551 211 C N 0.205 119.395 119.300 -0.184 0.000 2.429 211 C HA 0.077 5.063 4.460 0.877 0.000 0.277 211 C C 2.853 177.884 174.990 0.068 0.000 1.262 211 C CA 0.460 59.430 59.018 -0.081 0.000 1.733 211 C CB -0.982 26.808 27.740 0.085 0.000 2.010 211 C HN 0.470 nan 8.230 nan 0.000 0.483 212 I N 0.370 121.010 120.570 0.117 0.000 2.202 212 I HA -0.269 4.427 4.170 0.877 0.000 0.242 212 I C 2.678 178.800 176.117 0.008 0.000 1.091 212 I CA 1.673 63.017 61.300 0.073 0.000 1.368 212 I CB -0.463 37.518 38.000 -0.031 0.000 1.058 212 I HN 0.361 nan 8.210 nan 0.000 0.410 213 M N 0.754 120.333 119.600 -0.036 0.000 2.080 213 M HA -0.240 4.766 4.480 0.877 0.000 0.260 213 M C 2.446 178.673 176.300 -0.121 0.000 1.068 213 M CA 2.260 57.525 55.300 -0.059 0.000 1.109 213 M CB -0.153 32.400 32.600 -0.079 0.000 1.342 213 M HN 0.276 nan 8.290 nan 0.000 0.405 214 A N -0.014 122.689 122.820 -0.196 0.000 1.883 214 A HA -0.270 4.576 4.320 0.877 0.000 0.217 214 A C 1.951 179.498 177.584 -0.060 0.000 1.186 214 A CA 2.216 54.117 52.037 -0.226 0.000 0.624 214 A CB -0.991 17.880 19.000 -0.215 0.000 0.822 214 A HN 0.732 nan 8.150 nan 0.000 0.444 215 E N -0.290 119.891 120.200 -0.030 0.000 2.106 215 E HA -0.117 4.759 4.350 0.877 0.000 0.192 215 E C 1.931 178.546 176.600 0.024 0.000 0.984 215 E CA 0.858 57.265 56.400 0.011 0.000 0.806 215 E CB -0.176 29.571 29.700 0.079 0.000 0.750 215 E HN 0.634 nan 8.360 nan 0.000 0.458 216 L N 0.470 121.707 121.223 0.023 0.000 2.093 216 L HA -0.170 4.696 4.340 0.877 0.000 0.208 216 L C 2.439 179.333 176.870 0.040 0.000 1.085 216 L CA 0.781 55.644 54.840 0.038 0.000 0.755 216 L CB -0.293 41.794 42.059 0.048 0.000 0.904 216 L HN 0.279 nan 8.230 nan 0.000 0.435 217 L N -0.732 120.502 121.223 0.019 0.000 2.131 217 L HA -0.103 4.763 4.340 0.877 0.000 0.206 217 L C 2.644 179.538 176.870 0.040 0.000 1.087 217 L CA 1.621 56.476 54.840 0.024 0.000 0.767 217 L CB -0.451 41.592 42.059 -0.028 0.000 0.917 217 L HN 0.406 nan 8.230 nan 0.000 0.441 218 T N -4.806 109.773 114.554 0.041 0.000 3.040 218 T HA 0.195 5.071 4.350 0.877 0.000 0.252 218 T C 1.503 176.211 174.700 0.013 0.000 1.064 218 T CA 0.583 62.705 62.100 0.038 0.000 1.110 218 T CB 0.635 69.529 68.868 0.044 0.000 0.921 218 T HN 0.371 nan 8.240 nan 0.000 0.480 219 G N 1.722 110.530 108.800 0.014 0.000 2.143 219 G HA2 -0.223 4.263 3.960 0.877 0.000 0.249 219 G HA3 -0.223 4.263 3.960 0.877 0.000 0.249 219 G C 0.016 174.913 174.900 -0.005 0.000 0.981 219 G CA 0.009 45.116 45.100 0.012 0.000 0.665 219 G HN 0.760 nan 8.290 nan 0.000 0.528 220 R N -0.063 120.421 120.500 -0.027 0.000 2.686 220 R HA 0.552 5.418 4.340 0.877 0.000 0.283 220 R C -0.184 176.050 176.300 -0.109 0.000 0.978 220 R CA -0.603 55.455 56.100 -0.071 0.000 0.897 220 R CB 1.241 31.483 30.300 -0.097 0.000 1.192 220 R HN 0.116 nan 8.270 nan 0.000 0.457 221 T N 2.934 117.384 114.554 -0.172 0.000 2.908 221 T HA -0.041 4.835 4.350 0.877 0.000 0.301 221 T C 1.259 175.745 174.700 -0.355 0.000 1.019 221 T CA -0.057 61.874 62.100 -0.281 0.000 1.152 221 T CB 0.497 69.022 68.868 -0.572 0.000 0.966 221 T HN 0.364 nan 8.240 nan 0.000 0.540 222 L N 2.702 123.681 121.223 -0.407 0.000 2.044 222 L HA 0.238 5.104 4.340 0.877 0.000 0.205 222 L C 0.267 176.705 176.870 -0.720 0.000 1.075 222 L CA 1.717 56.176 54.840 -0.636 0.000 0.747 222 L CB -0.092 41.462 42.059 -0.843 0.000 0.903 222 L HN 0.628 nan 8.230 nan 0.000 0.435 223 F N 1.037 120.821 119.950 -0.277 0.000 2.550 223 F HA 0.409 5.461 4.527 0.876 0.000 0.348 223 F C -2.117 173.393 175.800 -0.482 0.000 1.219 223 F CA -2.777 55.073 58.000 -0.249 0.000 1.203 223 F CB 0.121 39.080 39.000 -0.069 0.000 1.436 223 F HN 0.008 nan 8.300 nan 0.000 0.541 224 P HA 0.145 nan 4.420 nan 0.000 0.230 224 P C 0.711 177.819 177.300 -0.321 0.000 1.791 224 P CA 0.267 62.676 63.100 -1.151 0.000 1.020 224 P CB 0.277 31.348 31.700 -1.047 0.000 1.977 225 G N 1.195 110.010 108.800 0.024 0.000 2.636 225 G HA2 0.236 4.722 3.960 0.877 0.000 0.246 225 G HA3 0.236 4.722 3.960 0.877 0.000 0.246 225 G C 1.021 176.124 174.900 0.337 0.000 1.216 225 G CA -0.020 45.202 45.100 0.203 0.000 0.854 225 G HN 0.335 nan 8.290 nan 0.000 0.572 226 T N -3.007 111.671 114.554 0.206 0.000 2.990 226 T HA 0.261 5.137 4.350 0.877 0.000 0.249 226 T C 0.323 175.107 174.700 0.140 0.000 1.039 226 T CA 0.812 63.018 62.100 0.176 0.000 1.036 226 T CB 0.089 69.030 68.868 0.121 0.000 0.994 226 T HN 0.717 nan 8.240 nan 0.000 0.489 227 D N -1.136 119.350 120.400 0.142 0.000 2.692 227 D HA 0.313 5.479 4.640 0.877 0.000 0.303 227 D C 0.103 176.523 176.300 0.199 0.000 1.278 227 D CA -0.818 53.274 54.000 0.154 0.000 0.852 227 D CB 0.227 41.078 40.800 0.085 0.000 1.375 227 D HN -0.155 nan 8.370 nan 0.000 0.453 228 H N -0.452 118.611 119.070 -0.011 0.000 2.387 228 H HA -0.008 5.073 4.556 0.876 0.000 0.299 228 H C 1.556 176.868 175.328 -0.027 0.000 1.099 228 H CA 1.305 57.331 56.048 -0.037 0.000 1.315 228 H CB -0.082 29.636 29.762 -0.074 0.000 1.380 228 H HN 0.338 nan 8.280 nan 0.000 0.513 229 I N 0.112 120.747 120.570 0.108 0.000 2.233 229 I HA -0.170 4.526 4.170 0.877 0.000 0.243 229 I C 2.122 178.301 176.117 0.103 0.000 1.093 229 I CA 1.251 62.604 61.300 0.087 0.000 1.380 229 I CB -1.036 37.000 38.000 0.060 0.000 1.067 229 I HN 0.213 nan 8.210 nan 0.000 0.413 230 D N 0.323 120.777 120.400 0.090 0.000 2.144 230 D HA -0.248 4.918 4.640 0.877 0.000 0.199 230 D C 2.159 178.498 176.300 0.065 0.000 0.984 230 D CA 1.141 55.189 54.000 0.080 0.000 0.834 230 D CB 0.168 41.018 40.800 0.083 0.000 0.955 230 D HN 0.148 nan 8.370 nan 0.000 0.465 231 Q N -0.209 119.628 119.800 0.061 0.000 2.020 231 Q HA -0.104 4.762 4.340 0.877 0.000 0.202 231 Q C 2.034 178.003 176.000 -0.051 0.000 0.982 231 Q CA 1.186 57.002 55.803 0.021 0.000 0.838 231 Q CB -0.675 28.062 28.738 -0.000 0.000 0.899 231 Q HN 0.393 nan 8.270 nan 0.000 0.423 232 L N 0.920 122.127 121.223 -0.027 0.000 2.042 232 L HA -0.180 4.686 4.340 0.877 0.000 0.210 232 L C 2.230 179.109 176.870 0.015 0.000 1.076 232 L CA 2.164 57.000 54.840 -0.006 0.000 0.749 232 L CB -0.766 41.366 42.059 0.121 0.000 0.893 232 L HN 0.283 nan 8.230 nan 0.000 0.432 233 K N -0.406 120.025 120.400 0.051 0.000 2.009 233 K HA -0.207 4.639 4.320 0.877 0.000 0.210 233 K C 2.102 178.710 176.600 0.014 0.000 1.049 233 K CA 2.140 58.456 56.287 0.047 0.000 0.929 233 K CB -0.386 32.152 32.500 0.064 0.000 0.714 233 K HN 0.453 nan 8.250 nan 0.000 0.440 234 L N 0.783 122.007 121.223 0.001 0.000 2.046 234 L HA -0.192 4.674 4.340 0.877 0.000 0.208 234 L C 2.578 179.390 176.870 -0.097 0.000 1.077 234 L CA 1.095 55.953 54.840 0.030 0.000 0.747 234 L CB -0.392 41.728 42.059 0.103 0.000 0.896 234 L HN 0.234 nan 8.230 nan 0.000 0.432 235 I N -0.185 120.150 120.570 -0.392 0.000 2.142 235 I HA -0.317 4.379 4.170 0.877 0.000 0.240 235 I C 2.407 178.430 176.117 -0.156 0.000 1.078 235 I CA 1.387 62.273 61.300 -0.691 0.000 1.343 235 I CB -0.244 37.428 38.000 -0.546 0.000 1.046 235 I HN 0.191 nan 8.210 nan 0.000 0.405 236 L N 0.090 121.293 121.223 -0.034 0.000 2.191 236 L HA -0.184 4.682 4.340 0.877 0.000 0.212 236 L C 2.683 179.591 176.870 0.064 0.000 1.103 236 L CA 1.017 55.888 54.840 0.051 0.000 0.769 236 L CB -0.666 41.425 42.059 0.053 0.000 0.908 236 L HN 0.251 nan 8.230 nan 0.000 0.438 237 R N 0.315 120.846 120.500 0.052 0.000 2.120 237 R HA -0.199 4.667 4.340 0.877 0.000 0.234 237 R C 2.213 178.566 176.300 0.089 0.000 1.123 237 R CA 1.398 57.535 56.100 0.061 0.000 0.975 237 R CB -0.016 30.316 30.300 0.053 0.000 0.866 237 R HN 0.242 nan 8.270 nan 0.000 0.446 238 L N -0.130 121.180 121.223 0.145 0.000 2.121 238 L HA -0.030 4.836 4.340 0.877 0.000 0.200 238 L C 2.053 179.068 176.870 0.243 0.000 1.077 238 L CA 1.258 56.195 54.840 0.160 0.000 0.766 238 L CB -0.137 42.061 42.059 0.231 0.000 0.931 238 L HN 0.067 nan 8.230 nan 0.000 0.452 239 V N -1.550 118.541 119.914 0.295 0.000 3.306 239 V HA 0.457 5.103 4.120 0.877 0.000 0.264 239 V C 1.012 177.245 176.094 0.231 0.000 1.149 239 V CA 0.292 62.806 62.300 0.357 0.000 1.143 239 V CB -1.514 30.573 31.823 0.440 0.000 0.767 239 V HN 0.717 nan 8.190 nan 0.000 0.476 240 G N 0.851 109.747 108.800 0.161 0.000 2.712 240 G HA2 -0.047 4.439 3.960 0.877 0.000 0.686 240 G HA3 -0.047 4.439 3.960 0.877 0.000 0.686 240 G C -0.241 174.703 174.900 0.073 0.000 1.321 240 G CA -0.291 44.869 45.100 0.101 0.000 0.813 240 G HN 1.405 nan 8.290 nan 0.000 0.599 241 T N 0.364 114.937 114.554 0.031 0.000 2.900 241 T HA 0.532 5.408 4.350 0.877 0.000 0.307 241 T C -1.895 172.789 174.700 -0.026 0.000 1.065 241 T CA -0.528 61.567 62.100 -0.008 0.000 1.105 241 T CB 0.984 69.829 68.868 -0.038 0.000 0.979 241 T HN 0.540 nan 8.240 nan 0.000 0.544 242 P HA 0.259 nan 4.420 nan 0.000 0.264 242 P C 0.706 177.962 177.300 -0.073 0.000 1.183 242 P CA 0.029 63.068 63.100 -0.103 0.000 0.763 242 P CB 0.088 31.643 31.700 -0.242 0.000 0.807 243 G N 1.521 110.296 108.800 -0.040 0.000 2.616 243 G HA2 0.319 4.804 3.960 0.877 0.000 0.268 243 G HA3 0.319 4.804 3.960 0.877 0.000 0.268 243 G C 1.123 175.999 174.900 -0.041 0.000 1.213 243 G CA 0.009 45.092 45.100 -0.028 0.000 0.926 243 G HN 0.489 nan 8.290 nan 0.000 0.523 244 A N -0.996 121.806 122.820 -0.029 0.000 1.972 244 A HA -0.043 4.803 4.320 0.877 0.000 0.219 244 A C 2.038 179.608 177.584 -0.023 0.000 1.169 244 A CA 1.976 53.995 52.037 -0.030 0.000 0.635 244 A CB -0.434 18.553 19.000 -0.021 0.000 0.810 244 A HN 0.760 nan 8.150 nan 0.000 0.446 245 E N -0.739 119.454 120.200 -0.011 0.000 2.150 245 E HA -0.169 4.707 4.350 0.877 0.000 0.193 245 E C 1.803 178.403 176.600 0.000 0.000 0.985 245 E CA 1.182 57.582 56.400 0.000 0.000 0.814 245 E CB -0.093 29.614 29.700 0.012 0.000 0.752 245 E HN 0.461 nan 8.360 nan 0.000 0.466 246 L N 0.692 121.905 121.223 -0.016 0.000 2.162 246 L HA -0.016 4.850 4.340 0.877 0.000 0.205 246 L C 2.096 178.924 176.870 -0.069 0.000 1.086 246 L CA 1.160 55.983 54.840 -0.029 0.000 0.778 246 L CB -0.370 41.663 42.059 -0.044 0.000 0.928 246 L HN 0.162 nan 8.230 nan 0.000 0.446 247 L N -0.523 120.646 121.223 -0.090 0.000 2.079 247 L HA -0.253 4.613 4.340 0.877 0.000 0.210 247 L C 2.458 179.291 176.870 -0.063 0.000 1.081 247 L CA 1.340 56.115 54.840 -0.107 0.000 0.752 247 L CB -0.543 41.457 42.059 -0.097 0.000 0.896 247 L HN 0.242 nan 8.230 nan 0.000 0.433 248 K N 0.051 120.432 120.400 -0.032 0.000 2.280 248 K HA -0.146 4.700 4.320 0.877 0.000 0.202 248 K C 1.672 178.277 176.600 0.009 0.000 1.047 248 K CA 1.003 57.283 56.287 -0.010 0.000 0.942 248 K CB 0.040 32.539 32.500 -0.001 0.000 0.739 248 K HN 0.326 nan 8.250 nan 0.000 0.457 249 K N 0.349 120.761 120.400 0.021 0.000 2.404 249 K HA 0.145 4.991 4.320 0.877 0.000 0.194 249 K C 0.186 176.835 176.600 0.082 0.000 1.023 249 K CA 0.166 56.498 56.287 0.073 0.000 1.094 249 K CB 0.428 33.004 32.500 0.126 0.000 0.841 249 K HN 0.088 nan 8.250 nan 0.000 0.523 250 I N 2.103 122.685 120.570 0.019 0.000 2.301 250 I HA -0.033 4.663 4.170 0.877 0.000 0.292 250 I C 1.384 177.522 176.117 0.035 0.000 1.046 250 I CA -0.208 61.102 61.300 0.018 0.000 1.282 250 I CB 1.486 39.428 38.000 -0.097 0.000 1.409 250 I HN 0.047 nan 8.210 nan 0.000 0.484 251 S N 2.406 118.149 115.700 0.072 0.000 2.446 251 S HA -0.043 4.953 4.470 0.877 0.000 0.225 251 S C 1.165 175.799 174.600 0.057 0.000 1.016 251 S CA -0.114 58.122 58.200 0.060 0.000 0.943 251 S CB 0.050 63.292 63.200 0.071 0.000 0.786 251 S HN 0.564 nan 8.310 nan 0.000 0.508 252 S N 2.073 117.819 115.700 0.077 0.000 2.429 252 S HA 0.137 5.133 4.470 0.877 0.000 0.292 252 S C 1.108 175.742 174.600 0.056 0.000 1.183 252 S CA -0.479 57.768 58.200 0.078 0.000 1.088 252 S CB 0.161 63.434 63.200 0.121 0.000 1.018 252 S HN 0.436 nan 8.310 nan 0.000 0.511 253 E N 3.588 123.812 120.200 0.042 0.000 2.160 253 E HA -0.112 4.764 4.350 0.877 0.000 0.195 253 E C 1.636 178.260 176.600 0.041 0.000 0.991 253 E CA 1.169 57.587 56.400 0.031 0.000 0.810 253 E CB -0.042 29.673 29.700 0.025 0.000 0.742 253 E HN 0.744 nan 8.360 nan 0.000 0.466 254 S N 0.423 116.156 115.700 0.055 0.000 2.338 254 S HA -0.125 4.871 4.470 0.877 0.000 0.218 254 S C 2.119 176.783 174.600 0.107 0.000 1.032 254 S CA 1.136 59.377 58.200 0.069 0.000 0.999 254 S CB -0.317 62.917 63.200 0.056 0.000 0.905 254 S HN 0.450 nan 8.310 nan 0.000 0.439 255 A N 1.673 124.568 122.820 0.124 0.000 1.908 255 A HA -0.158 4.688 4.320 0.877 0.000 0.218 255 A C 2.121 179.737 177.584 0.052 0.000 1.181 255 A CA 1.740 53.877 52.037 0.167 0.000 0.627 255 A CB -0.551 18.599 19.000 0.249 0.000 0.818 255 A HN 0.398 nan 8.150 nan 0.000 0.445 256 R N -0.346 120.150 120.500 -0.005 0.000 2.070 256 R HA -0.148 4.718 4.340 0.877 0.000 0.233 256 R C 2.389 178.674 176.300 -0.026 0.000 1.137 256 R CA 1.523 57.587 56.100 -0.059 0.000 0.945 256 R CB -0.382 29.893 30.300 -0.042 0.000 0.845 256 R HN 0.746 nan 8.270 nan 0.000 0.430 257 N N -0.185 118.529 118.700 0.022 0.000 2.061 257 N HA -0.268 4.998 4.740 0.877 0.000 0.193 257 N C 1.803 177.339 175.510 0.044 0.000 1.030 257 N CA 1.731 54.799 53.050 0.030 0.000 0.856 257 N CB -0.248 38.270 38.487 0.051 0.000 1.023 257 N HN 0.253 nan 8.380 nan 0.000 0.424 258 Y N 1.568 121.859 120.300 -0.014 0.000 2.097 258 Y HA -0.117 4.958 4.550 0.877 0.000 0.282 258 Y C 2.525 178.412 175.900 -0.022 0.000 1.152 258 Y CA 1.582 59.682 58.100 -0.001 0.000 1.136 258 Y CB -0.629 37.852 38.460 0.034 0.000 0.975 258 Y HN 0.045 nan 8.280 nan 0.000 0.498 259 I N 0.299 120.799 120.570 -0.117 0.000 2.151 259 I HA -0.407 4.289 4.170 0.877 0.000 0.243 259 I C 2.333 178.312 176.117 -0.230 0.000 1.080 259 I CA 1.938 63.102 61.300 -0.226 0.000 1.339 259 I CB -0.446 37.404 38.000 -0.251 0.000 1.039 259 I HN 0.385 nan 8.210 nan 0.000 0.409 260 Q N -0.238 119.463 119.800 -0.164 0.000 2.369 260 Q HA -0.138 4.728 4.340 0.877 0.000 0.206 260 Q C 2.277 178.201 176.000 -0.128 0.000 0.963 260 Q CA 1.555 57.283 55.803 -0.126 0.000 0.894 260 Q CB -0.039 28.647 28.738 -0.086 0.000 0.965 260 Q HN 0.634 nan 8.270 nan 0.000 0.475 261 S N -0.109 115.487 115.700 -0.173 0.000 2.406 261 S HA 0.022 5.018 4.470 0.877 0.000 0.224 261 S C 0.984 175.466 174.600 -0.197 0.000 1.030 261 S CA -0.223 57.882 58.200 -0.159 0.000 0.958 261 S CB -0.281 62.836 63.200 -0.139 0.000 0.811 261 S HN 0.156 nan 8.310 nan 0.000 0.489 262 L N 2.547 123.582 121.223 -0.313 0.000 2.516 262 L HA 0.102 4.968 4.340 0.877 0.000 0.288 262 L C 0.404 177.188 176.870 -0.143 0.000 1.246 262 L CA -0.074 54.606 54.840 -0.267 0.000 0.844 262 L CB -0.113 41.755 42.059 -0.319 0.000 1.106 262 L HN 0.164 nan 8.230 nan 0.000 0.509 263 T N 1.862 116.358 114.554 -0.096 0.000 2.853 263 T HA 0.086 4.962 4.350 0.877 0.000 0.298 263 T C 0.065 174.734 174.700 -0.052 0.000 0.978 263 T CA -0.368 61.698 62.100 -0.058 0.000 1.152 263 T CB 0.437 69.284 68.868 -0.035 0.000 0.914 263 T HN 0.559 nan 8.240 nan 0.000 0.539 264 Q N 3.281 123.055 119.800 -0.044 0.000 2.311 264 Q HA 0.365 5.231 4.340 0.877 0.000 0.272 264 Q C -0.627 175.363 176.000 -0.017 0.000 1.012 264 Q CA -0.014 55.769 55.803 -0.034 0.000 0.891 264 Q CB 0.431 29.150 28.738 -0.032 0.000 1.201 264 Q HN 0.486 nan 8.270 nan 0.000 0.391 265 M N 5.311 124.907 119.600 -0.007 0.000 2.395 265 M HA 0.552 5.558 4.480 0.877 0.000 0.307 265 M C -2.507 173.807 176.300 0.023 0.000 1.091 265 M CA -2.369 52.938 55.300 0.011 0.000 0.919 265 M CB 2.447 35.058 32.600 0.019 0.000 1.662 265 M HN 0.667 nan 8.290 nan 0.000 0.440 266 P HA 0.272 nan 4.420 nan 0.000 0.281 266 P C -1.506 175.837 177.300 0.071 0.000 1.264 266 P CA -0.689 62.436 63.100 0.042 0.000 0.824 266 P CB 0.654 32.375 31.700 0.034 0.000 1.092 267 K N 2.032 122.485 120.400 0.087 0.000 2.379 267 K HA 0.197 5.043 4.320 0.877 0.000 0.284 267 K C 0.104 176.790 176.600 0.144 0.000 1.044 267 K CA -0.106 56.264 56.287 0.139 0.000 0.974 267 K CB -0.003 32.575 32.500 0.131 0.000 0.962 267 K HN 0.449 nan 8.250 nan 0.000 0.474 268 M N 3.195 122.908 119.600 0.189 0.000 2.241 268 M HA 0.031 5.037 4.480 0.877 0.000 0.335 268 M C 0.629 177.086 176.300 0.261 0.000 1.122 268 M CA -0.042 55.356 55.300 0.164 0.000 1.164 268 M CB 0.632 33.292 32.600 0.100 0.000 1.459 268 M HN 0.611 nan 8.290 nan 0.000 0.461 269 N N 1.547 120.356 118.700 0.181 0.000 2.405 269 N HA 0.037 5.303 4.740 0.877 0.000 0.260 269 N C 0.078 175.767 175.510 0.298 0.000 1.152 269 N CA -0.256 52.913 53.050 0.198 0.000 0.948 269 N CB 0.541 39.089 38.487 0.103 0.000 1.111 269 N HN 0.459 nan 8.380 nan 0.000 0.485 270 F N 3.120 123.118 119.950 0.080 0.000 2.202 270 F HA -0.142 4.911 4.527 0.876 0.000 0.301 270 F C 2.474 178.376 175.800 0.170 0.000 1.082 270 F CA 0.917 59.020 58.000 0.171 0.000 1.313 270 F CB -1.056 38.122 39.000 0.296 0.000 1.024 270 F HN 0.662 nan 8.300 nan 0.000 0.495 271 A N 0.221 123.208 122.820 0.278 0.000 1.940 271 A HA -0.216 4.630 4.320 0.877 0.000 0.219 271 A C 2.012 179.653 177.584 0.095 0.000 1.176 271 A CA 1.954 54.090 52.037 0.165 0.000 0.631 271 A CB -0.712 18.351 19.000 0.105 0.000 0.814 271 A HN 0.349 nan 8.150 nan 0.000 0.446 272 N N -0.636 118.101 118.700 0.061 0.000 2.467 272 N HA 0.038 5.304 4.740 0.877 0.000 0.184 272 N C 1.271 176.731 175.510 -0.084 0.000 1.106 272 N CA 0.948 53.998 53.050 -0.001 0.000 0.892 272 N CB 0.341 38.830 38.487 0.004 0.000 0.969 272 N HN 0.336 nan 8.380 nan 0.000 0.454 273 V N -0.634 119.178 119.914 -0.170 0.000 2.690 273 V HA 0.122 4.768 4.120 0.877 0.000 0.240 273 V C 0.289 176.047 176.094 -0.560 0.000 1.078 273 V CA 0.682 62.699 62.300 -0.470 0.000 1.102 273 V CB -0.128 31.222 31.823 -0.788 0.000 0.800 273 V HN -0.009 nan 8.190 nan 0.000 0.479 274 F N 2.363 122.274 119.950 -0.065 0.000 2.894 274 F HA 0.432 5.486 4.527 0.877 0.000 0.310 274 F C 0.621 176.403 175.800 -0.031 0.000 1.204 274 F CA -1.090 56.872 58.000 -0.063 0.000 1.290 274 F CB -0.837 38.124 39.000 -0.063 0.000 1.317 274 F HN 0.097 nan 8.300 nan 0.000 0.545 275 I N -1.471 119.126 120.570 0.044 0.000 2.618 275 I HA 0.554 5.250 4.170 0.877 0.000 0.284 275 I C 1.168 177.313 176.117 0.046 0.000 1.146 275 I CA 0.428 61.751 61.300 0.037 0.000 1.425 275 I CB 0.339 38.340 38.000 0.001 0.000 1.383 275 I HN 0.486 nan 8.210 nan 0.000 0.562 276 G N 3.370 112.198 108.800 0.046 0.000 2.284 276 G HA2 -0.201 4.285 3.960 0.877 0.000 0.230 276 G HA3 -0.201 4.285 3.960 0.877 0.000 0.230 276 G C 0.497 175.427 174.900 0.050 0.000 1.021 276 G CA 0.025 45.149 45.100 0.041 0.000 0.619 276 G HN 1.378 nan 8.290 nan 0.000 0.510 277 A N 0.373 123.234 122.820 0.068 0.000 2.425 277 A HA 0.517 5.363 4.320 0.877 0.000 0.242 277 A C 0.715 178.326 177.584 0.044 0.000 1.077 277 A CA 0.660 52.731 52.037 0.057 0.000 0.781 277 A CB 0.136 19.170 19.000 0.056 0.000 1.020 277 A HN 1.026 nan 8.150 nan 0.000 0.494 278 N N 1.333 120.060 118.700 0.045 0.000 2.411 278 N HA 0.059 5.325 4.740 0.877 0.000 0.261 278 N C -1.820 173.698 175.510 0.014 0.000 1.248 278 N CA -1.496 51.590 53.050 0.060 0.000 0.885 278 N CB 0.762 39.340 38.487 0.152 0.000 1.062 278 N HN 0.182 nan 8.380 nan 0.000 0.471 279 P HA -0.094 nan 4.420 nan 0.000 0.218 279 P C 1.418 178.718 177.300 0.001 0.000 1.148 279 P CA 1.065 64.176 63.100 0.019 0.000 0.822 279 P CB 0.248 31.966 31.700 0.031 0.000 0.784 280 L N -1.222 120.019 121.223 0.030 0.000 2.093 280 L HA -0.131 4.735 4.340 0.877 0.000 0.208 280 L C 2.483 179.205 176.870 -0.247 0.000 1.085 280 L CA 1.447 56.330 54.840 0.071 0.000 0.755 280 L CB -1.171 41.029 42.059 0.234 0.000 0.904 280 L HN -0.035 nan 8.230 nan 0.000 0.435 281 A N -0.036 122.458 122.820 -0.544 0.000 1.873 281 A HA -0.136 4.710 4.320 0.877 0.000 0.215 281 A C 2.342 179.619 177.584 -0.512 0.000 1.186 281 A CA 1.690 53.154 52.037 -0.955 0.000 0.616 281 A CB -0.821 17.770 19.000 -0.683 0.000 0.823 281 A HN 0.164 nan 8.150 nan 0.000 0.442 282 V N 0.593 120.349 119.914 -0.263 0.000 2.287 282 V HA -0.304 4.342 4.120 0.877 0.000 0.248 282 V C 2.342 178.381 176.094 -0.092 0.000 1.053 282 V CA 2.611 64.847 62.300 -0.107 0.000 1.027 282 V CB -0.936 30.913 31.823 0.044 0.000 0.646 282 V HN 0.735 nan 8.190 nan 0.000 0.447 283 D N -0.357 119.994 120.400 -0.081 0.000 2.097 283 D HA -0.195 4.971 4.640 0.877 0.000 0.195 283 D C 1.973 178.212 176.300 -0.103 0.000 0.989 283 D CA 1.294 55.280 54.000 -0.023 0.000 0.827 283 D CB -0.144 40.724 40.800 0.114 0.000 0.966 283 D HN 0.266 nan 8.370 nan 0.000 0.456 284 L N 0.236 121.247 121.223 -0.353 0.000 2.012 284 L HA -0.085 4.781 4.340 0.877 0.000 0.210 284 L C 2.133 178.833 176.870 -0.284 0.000 1.073 284 L CA 1.502 56.002 54.840 -0.567 0.000 0.748 284 L CB -0.602 40.947 42.059 -0.849 0.000 0.891 284 L HN 0.211 nan 8.230 nan 0.000 0.431 285 L N -0.698 120.371 121.223 -0.256 0.000 2.042 285 L HA -0.220 4.646 4.340 0.877 0.000 0.210 285 L C 2.639 179.533 176.870 0.039 0.000 1.076 285 L CA 1.322 56.087 54.840 -0.125 0.000 0.749 285 L CB -0.712 41.217 42.059 -0.216 0.000 0.893 285 L HN 0.345 nan 8.230 nan 0.000 0.432 286 E N 0.334 120.452 120.200 -0.136 0.000 2.110 286 E HA -0.224 4.652 4.350 0.877 0.000 0.193 286 E C 2.146 178.634 176.600 -0.187 0.000 0.988 286 E CA 1.222 57.341 56.400 -0.468 0.000 0.804 286 E CB -0.048 29.368 29.700 -0.474 0.000 0.745 286 E HN 0.512 nan 8.360 nan 0.000 0.458 287 K N -0.173 120.172 120.400 -0.091 0.000 2.228 287 K HA 0.061 4.907 4.320 0.877 0.000 0.202 287 K C 2.143 178.764 176.600 0.034 0.000 1.051 287 K CA 0.738 57.018 56.287 -0.012 0.000 0.960 287 K CB 0.074 32.586 32.500 0.020 0.000 0.743 287 K HN 0.081 nan 8.250 nan 0.000 0.458 288 M N 0.110 119.720 119.600 0.015 0.000 2.394 288 M HA 0.022 5.028 4.480 0.877 0.000 0.266 288 M C 0.923 177.268 176.300 0.075 0.000 1.098 288 M CA 0.970 56.296 55.300 0.043 0.000 1.149 288 M CB 0.265 32.852 32.600 -0.022 0.000 1.369 288 M HN 0.010 nan 8.290 nan 0.000 0.450 289 L N 1.316 122.575 121.223 0.060 0.000 3.001 289 L HA 0.214 5.079 4.340 0.877 0.000 0.234 289 L C -0.452 176.646 176.870 0.380 0.000 1.321 289 L CA -0.617 54.251 54.840 0.048 0.000 1.138 289 L CB -0.304 41.739 42.059 -0.028 0.000 1.503 289 L HN -0.064 nan 8.230 nan 0.000 0.487 290 V N 0.706 120.844 119.914 0.374 0.000 2.461 290 V HA 0.008 4.654 4.120 0.877 0.000 0.275 290 V C 1.196 177.552 176.094 0.437 0.000 1.047 290 V CA -0.351 62.148 62.300 0.331 0.000 0.955 290 V CB 2.092 34.030 31.823 0.193 0.000 0.988 290 V HN 0.319 nan 8.190 nan 0.000 0.471 291 L N 2.956 124.394 121.223 0.358 0.000 2.046 291 L HA -0.001 4.865 4.340 0.877 0.000 0.208 291 L C 1.345 178.333 176.870 0.196 0.000 1.077 291 L CA 1.622 56.616 54.840 0.257 0.000 0.747 291 L CB -0.324 41.873 42.059 0.231 0.000 0.896 291 L HN 0.783 nan 8.230 nan 0.000 0.432 292 D N -1.113 119.387 120.400 0.167 0.000 2.359 292 D HA -0.008 5.158 4.640 0.877 0.000 0.250 292 D C 1.482 177.858 176.300 0.128 0.000 1.264 292 D CA 0.718 54.796 54.000 0.130 0.000 0.911 292 D CB 1.072 41.936 40.800 0.106 0.000 1.056 292 D HN 0.365 nan 8.370 nan 0.000 0.499 293 S N 2.873 118.630 115.700 0.095 0.000 2.423 293 S HA -0.230 4.766 4.470 0.877 0.000 0.238 293 S C 1.143 175.812 174.600 0.115 0.000 1.028 293 S CA 1.031 59.282 58.200 0.084 0.000 1.000 293 S CB 0.038 63.238 63.200 0.001 0.000 0.797 293 S HN 0.488 nan 8.310 nan 0.000 0.487 294 D N 1.116 121.599 120.400 0.138 0.000 2.277 294 D HA 0.049 5.215 4.640 0.877 0.000 0.208 294 D C 1.539 177.906 176.300 0.112 0.000 0.962 294 D CA 0.738 54.826 54.000 0.146 0.000 0.865 294 D CB -0.011 40.889 40.800 0.166 0.000 0.939 294 D HN 0.383 nan 8.370 nan 0.000 0.510 295 K N 0.445 120.912 120.400 0.111 0.000 2.354 295 K HA 0.102 4.948 4.320 0.877 0.000 0.194 295 K C 0.921 177.584 176.600 0.106 0.000 1.038 295 K CA -0.226 56.119 56.287 0.098 0.000 1.052 295 K CB 0.679 33.232 32.500 0.089 0.000 0.861 295 K HN 0.038 nan 8.250 nan 0.000 0.535 296 R N 1.448 122.025 120.500 0.128 0.000 2.537 296 R HA 0.151 5.017 4.340 0.877 0.000 0.280 296 R C 0.085 176.457 176.300 0.121 0.000 1.058 296 R CA -0.126 56.060 56.100 0.143 0.000 1.057 296 R CB 0.272 30.684 30.300 0.186 0.000 0.973 296 R HN 0.037 nan 8.270 nan 0.000 0.438 297 I N 3.256 123.894 120.570 0.113 0.000 2.754 297 I HA -0.037 4.659 4.170 0.877 0.000 0.285 297 I C 0.587 176.773 176.117 0.114 0.000 1.166 297 I CA 0.415 61.778 61.300 0.106 0.000 1.417 297 I CB 0.918 38.978 38.000 0.100 0.000 1.382 297 I HN 0.807 nan 8.210 nan 0.000 0.588 298 T N 3.540 118.160 114.554 0.109 0.000 2.862 298 T HA 0.475 5.351 4.350 0.877 0.000 0.276 298 T C 1.026 175.796 174.700 0.116 0.000 0.974 298 T CA -0.168 62.004 62.100 0.120 0.000 0.966 298 T CB 1.557 70.488 68.868 0.105 0.000 1.072 298 T HN 0.690 nan 8.240 nan 0.000 0.538 299 A N 0.769 123.670 122.820 0.135 0.000 1.877 299 A HA 0.194 5.040 4.320 0.877 0.000 0.216 299 A C 2.646 180.246 177.584 0.027 0.000 1.186 299 A CA 1.869 53.938 52.037 0.054 0.000 0.620 299 A CB -1.599 17.403 19.000 0.004 0.000 0.822 299 A HN 1.247 nan 8.150 nan 0.000 0.443 300 A N -0.825 122.029 122.820 0.057 0.000 1.902 300 A HA -0.207 4.639 4.320 0.877 0.000 0.217 300 A C 2.128 179.752 177.584 0.066 0.000 1.181 300 A CA 1.708 53.780 52.037 0.059 0.000 0.623 300 A CB -0.549 18.495 19.000 0.073 0.000 0.818 300 A HN 0.658 nan 8.150 nan 0.000 0.443 301 Q N -0.793 119.054 119.800 0.079 0.000 2.119 301 Q HA -0.021 4.845 4.340 0.877 0.000 0.201 301 Q C 2.377 178.447 176.000 0.116 0.000 0.972 301 Q CA 1.217 57.074 55.803 0.090 0.000 0.847 301 Q CB -0.341 28.455 28.738 0.096 0.000 0.903 301 Q HN 0.679 nan 8.270 nan 0.000 0.433 302 A N 0.739 123.633 122.820 0.124 0.000 1.969 302 A HA -0.121 4.725 4.320 0.877 0.000 0.218 302 A C 1.994 179.734 177.584 0.259 0.000 1.169 302 A CA 0.883 53.040 52.037 0.199 0.000 0.635 302 A CB -0.545 18.548 19.000 0.154 0.000 0.810 302 A HN 0.290 nan 8.150 nan 0.000 0.445 303 L N -1.029 120.235 121.223 0.067 0.000 2.191 303 L HA -0.155 4.711 4.340 0.877 0.000 0.212 303 L C 2.648 179.423 176.870 -0.158 0.000 1.103 303 L CA 0.916 55.753 54.840 -0.005 0.000 0.769 303 L CB -0.289 41.754 42.059 -0.027 0.000 0.908 303 L HN 0.436 nan 8.230 nan 0.000 0.438 304 A N -2.346 120.347 122.820 -0.212 0.000 2.275 304 A HA -0.037 4.809 4.320 0.877 0.000 0.212 304 A C 0.890 178.472 177.584 -0.003 0.000 1.201 304 A CA -0.175 51.640 52.037 -0.371 0.000 0.843 304 A CB -0.580 18.343 19.000 -0.128 0.000 0.873 304 A HN 0.300 nan 8.150 nan 0.000 0.492 305 H N 0.163 119.297 119.070 0.107 0.000 2.815 305 H HA 0.269 5.350 4.556 0.876 0.000 0.350 305 H C 1.438 176.829 175.328 0.106 0.000 1.080 305 H CA 0.491 56.614 56.048 0.125 0.000 1.433 305 H CB 1.158 31.020 29.762 0.166 0.000 1.432 305 H HN 0.179 nan 8.280 nan 0.000 0.592 306 A N 5.143 127.850 122.820 -0.189 0.000 2.084 306 A HA -0.264 4.582 4.320 0.877 0.000 0.221 306 A C 1.961 179.602 177.584 0.095 0.000 1.161 306 A CA 1.351 53.365 52.037 -0.038 0.000 0.653 306 A CB -0.894 18.035 19.000 -0.118 0.000 0.802 306 A HN 0.860 nan 8.150 nan 0.000 0.457 307 Y N -0.495 119.851 120.300 0.077 0.000 2.315 307 Y HA -0.159 4.916 4.550 0.876 0.000 0.288 307 Y C 0.886 176.584 175.900 -0.336 0.000 1.154 307 Y CA 1.289 59.264 58.100 -0.209 0.000 1.229 307 Y CB -0.278 37.905 38.460 -0.462 0.000 0.980 307 Y HN 0.313 nan 8.280 nan 0.000 0.540 308 F N -0.899 119.185 119.950 0.224 0.000 2.639 308 F HA 0.383 5.438 4.527 0.880 0.000 0.300 308 F C 1.966 177.823 175.800 0.094 0.000 1.109 308 F CA 0.069 58.166 58.000 0.162 0.000 1.335 308 F CB -0.988 38.216 39.000 0.340 0.000 1.014 308 F HN 0.064 nan 8.300 nan 0.000 0.537 309 A N 0.954 123.850 122.820 0.127 0.000 1.903 309 A HA -0.315 4.531 4.320 0.877 0.000 0.219 309 A C 2.294 179.851 177.584 -0.045 0.000 1.191 309 A CA 2.342 54.418 52.037 0.064 0.000 0.638 309 A CB -0.815 18.188 19.000 0.006 0.000 0.823 309 A HN 0.589 nan 8.150 nan 0.000 0.451 310 Q N -2.945 116.731 119.800 -0.207 0.000 2.436 310 Q HA -0.063 4.803 4.340 0.877 0.000 0.209 310 Q C 1.244 176.854 176.000 -0.650 0.000 0.965 310 Q CA 1.518 57.054 55.803 -0.446 0.000 0.910 310 Q CB -0.289 28.103 28.738 -0.577 0.000 0.980 310 Q HN 0.721 nan 8.270 nan 0.000 0.491 311 Y N -0.966 119.236 120.300 -0.164 0.000 2.638 311 Y HA 0.183 5.259 4.550 0.877 0.000 0.275 311 Y C 0.515 176.176 175.900 -0.398 0.000 1.122 311 Y CA -0.595 57.258 58.100 -0.413 0.000 1.266 311 Y CB -0.228 37.751 38.460 -0.803 0.000 1.317 311 Y HN 0.218 nan 8.280 nan 0.000 0.501 312 H N 1.986 121.004 119.070 -0.086 0.000 3.125 312 H HA 0.158 5.239 4.556 0.875 0.000 0.310 312 H C -0.915 174.487 175.328 0.123 0.000 0.980 312 H CA 0.380 56.527 56.048 0.164 0.000 1.422 312 H CB 0.197 30.115 29.762 0.260 0.000 1.432 312 H HN 0.081 nan 8.280 nan 0.000 0.577 313 D N 6.794 127.104 120.400 -0.151 0.000 2.323 313 D HA 0.148 5.314 4.640 0.877 0.000 0.242 313 D C -2.141 174.039 176.300 -0.199 0.000 1.347 313 D CA -1.896 51.981 54.000 -0.205 0.000 0.988 313 D CB 1.391 42.182 40.800 -0.015 0.000 1.314 313 D HN 0.369 nan 8.370 nan 0.000 0.564 314 P HA -0.060 nan 4.420 nan 0.000 0.223 314 P C 0.344 177.650 177.300 0.010 0.000 1.144 314 P CA 0.736 63.796 63.100 -0.067 0.000 0.783 314 P CB 0.571 32.255 31.700 -0.027 0.000 0.771 315 D N -0.656 119.736 120.400 -0.014 0.000 2.339 315 D HA -0.013 5.153 4.640 0.877 0.000 0.217 315 D C 0.263 176.578 176.300 0.025 0.000 1.050 315 D CA 0.666 54.673 54.000 0.011 0.000 0.856 315 D CB 0.094 40.894 40.800 -0.000 0.000 0.922 315 D HN 0.185 nan 8.370 nan 0.000 0.518 316 D N 0.650 121.073 120.400 0.039 0.000 2.952 316 D HA 0.090 5.256 4.640 0.877 0.000 0.373 316 D C -0.687 175.665 176.300 0.087 0.000 1.360 316 D CA -0.141 53.888 54.000 0.048 0.000 0.788 316 D CB 0.001 40.825 40.800 0.041 0.000 1.192 316 D HN -0.138 nan 8.370 nan 0.000 0.462 317 E N 1.477 121.739 120.200 0.103 0.000 3.935 317 E HA 0.205 5.081 4.350 0.877 0.000 0.226 317 E C -2.392 174.300 176.600 0.153 0.000 1.220 317 E CA -1.411 55.072 56.400 0.137 0.000 1.226 317 E CB 1.451 31.246 29.700 0.159 0.000 1.237 317 E HN 0.270 nan 8.360 nan 0.000 0.417 318 P HA 0.057 nan 4.420 nan 0.000 0.272 318 P C 0.064 177.535 177.300 0.285 0.000 1.240 318 P CA -0.307 62.920 63.100 0.211 0.000 0.791 318 P CB 1.033 32.855 31.700 0.203 0.000 0.978 319 V N -2.670 117.363 119.914 0.199 0.000 3.093 319 V HA 0.855 5.501 4.120 0.877 0.000 0.320 319 V C 0.033 176.122 176.094 -0.008 0.000 1.093 319 V CA -1.232 61.111 62.300 0.073 0.000 1.016 319 V CB 0.799 32.636 31.823 0.024 0.000 1.096 319 V HN 0.748 nan 8.190 nan 0.000 0.452 320 A N 0.808 123.383 122.820 -0.409 0.000 2.279 320 A HA 0.589 5.435 4.320 0.877 0.000 0.303 320 A C -0.093 177.437 177.584 -0.090 0.000 1.108 320 A CA -0.542 51.189 52.037 -0.511 0.000 0.830 320 A CB 0.067 18.524 19.000 -0.905 0.000 1.106 320 A HN 0.957 nan 8.150 nan 0.000 0.493 321 D N 1.617 122.032 120.400 0.025 0.000 2.400 321 D HA 0.267 5.433 4.640 0.877 0.000 0.238 321 D C -2.027 174.417 176.300 0.240 0.000 1.157 321 D CA -0.485 53.589 54.000 0.123 0.000 0.889 321 D CB 0.160 41.032 40.800 0.121 0.000 1.199 321 D HN 0.309 nan 8.370 nan 0.000 0.436 322 P HA 0.007 nan 4.420 nan 0.000 0.269 322 P C -0.958 176.434 177.300 0.153 0.000 1.209 322 P CA -0.106 63.073 63.100 0.131 0.000 0.776 322 P CB 0.294 32.042 31.700 0.080 0.000 0.876 323 Y N 1.447 121.657 120.300 -0.150 0.000 2.341 323 Y HA 0.302 5.234 4.550 0.637 0.000 0.338 323 Y C -0.423 175.403 175.900 -0.122 0.000 0.965 323 Y CA -1.187 56.700 58.100 -0.355 0.000 1.108 323 Y CB 1.151 39.251 38.460 -0.600 0.000 1.180 323 Y HN 0.220 nan 8.280 nan 0.000 0.458 324 D N 4.846 124.975 120.400 -0.452 0.000 2.402 324 D HA 0.101 5.266 4.640 0.877 0.000 0.235 324 D C 0.005 176.001 176.300 -0.507 0.000 1.226 324 D CA 0.437 54.237 54.000 -0.333 0.000 0.918 324 D CB 0.761 41.489 40.800 -0.121 0.000 1.043 324 D HN 0.806 nan 8.370 nan 0.000 0.506 325 Q N 1.534 121.090 119.800 -0.407 0.000 2.246 325 Q HA 0.015 4.881 4.340 0.877 0.000 0.202 325 Q C 1.593 177.413 176.000 -0.299 0.000 0.883 325 Q CA -0.135 55.444 55.803 -0.374 0.000 0.952 325 Q CB 0.405 28.991 28.738 -0.254 0.000 1.078 325 Q HN 0.570 nan 8.270 nan 0.000 0.493 326 S N 0.171 115.813 115.700 -0.098 0.000 2.400 326 S HA -0.234 4.762 4.470 0.877 0.000 0.232 326 S C 1.682 176.290 174.600 0.014 0.000 1.025 326 S CA 1.207 59.386 58.200 -0.036 0.000 0.993 326 S CB -0.802 62.411 63.200 0.021 0.000 0.808 326 S HN 0.628 nan 8.310 nan 0.000 0.478 327 F N 2.437 122.462 119.950 0.126 0.000 2.192 327 F HA -0.009 5.026 4.527 0.848 0.000 0.301 327 F C 2.099 178.087 175.800 0.313 0.000 1.079 327 F CA 1.318 59.485 58.000 0.278 0.000 1.303 327 F CB -0.766 38.533 39.000 0.499 0.000 1.024 327 F HN 0.042 nan 8.300 nan 0.000 0.494 328 E N 1.138 120.913 120.200 -0.709 0.000 2.160 328 E HA -0.195 4.681 4.350 0.877 0.000 0.195 328 E C 2.385 178.930 176.600 -0.091 0.000 0.991 328 E CA 1.662 57.770 56.400 -0.486 0.000 0.810 328 E CB -0.566 28.805 29.700 -0.549 0.000 0.742 328 E HN 0.664 nan 8.360 nan 0.000 0.466 329 S N -0.078 115.596 115.700 -0.043 0.000 2.562 329 S HA 0.077 5.073 4.470 0.877 0.000 0.221 329 S C 0.951 175.603 174.600 0.087 0.000 0.975 329 S CA -0.173 58.038 58.200 0.019 0.000 0.918 329 S CB 0.132 63.328 63.200 -0.007 0.000 0.772 329 S HN 0.016 nan 8.310 nan 0.000 0.531 330 R N 1.703 122.309 120.500 0.176 0.000 2.459 330 R HA 0.372 5.238 4.340 0.877 0.000 0.281 330 R C -1.028 175.431 176.300 0.265 0.000 1.050 330 R CA -0.234 55.974 56.100 0.179 0.000 1.055 330 R CB 0.426 30.802 30.300 0.126 0.000 1.045 330 R HN 0.326 nan 8.270 nan 0.000 0.495 331 D N 4.252 124.731 120.400 0.130 0.000 2.462 331 D HA 0.237 5.403 4.640 0.877 0.000 0.249 331 D C -0.281 176.030 176.300 0.018 0.000 1.117 331 D CA -0.105 53.981 54.000 0.144 0.000 0.900 331 D CB 1.096 41.949 40.800 0.089 0.000 1.039 331 D HN 0.198 nan 8.370 nan 0.000 0.516 332 L N 0.707 121.906 121.223 -0.041 0.000 2.286 332 L HA 0.553 5.419 4.340 0.877 0.000 0.265 332 L C 0.380 177.152 176.870 -0.163 0.000 1.012 332 L CA -1.128 53.489 54.840 -0.371 0.000 0.818 332 L CB 1.520 42.899 42.059 -1.133 0.000 1.337 332 L HN -0.003 nan 8.230 nan 0.000 0.438 333 L N 0.716 121.831 121.223 -0.179 0.000 2.439 333 L HA 0.296 5.162 4.340 0.877 0.000 0.259 333 L C 1.363 178.269 176.870 0.060 0.000 1.129 333 L CA -0.496 54.331 54.840 -0.022 0.000 0.803 333 L CB 0.930 42.961 42.059 -0.046 0.000 1.161 333 L HN 0.589 nan 8.230 nan 0.000 0.462 334 I N 0.384 121.036 120.570 0.136 0.000 2.113 334 I HA -0.326 4.370 4.170 0.877 0.000 0.242 334 I C 1.730 177.908 176.117 0.103 0.000 1.064 334 I CA 1.526 62.936 61.300 0.184 0.000 1.320 334 I CB -0.226 37.844 38.000 0.116 0.000 1.028 334 I HN 0.750 nan 8.210 nan 0.000 0.406 335 D N 0.483 120.884 120.400 0.001 0.000 2.178 335 D HA -0.151 5.015 4.640 0.877 0.000 0.201 335 D C 2.131 178.385 176.300 -0.077 0.000 0.980 335 D CA 1.043 55.007 54.000 -0.060 0.000 0.842 335 D CB -0.128 40.632 40.800 -0.068 0.000 0.948 335 D HN 0.459 nan 8.370 nan 0.000 0.472 336 E N -0.551 119.581 120.200 -0.114 0.000 2.046 336 E HA -0.129 4.747 4.350 0.877 0.000 0.190 336 E C 2.173 178.654 176.600 -0.198 0.000 0.982 336 E CA 0.618 56.889 56.400 -0.216 0.000 0.800 336 E CB -0.190 29.296 29.700 -0.357 0.000 0.756 336 E HN 0.417 nan 8.360 nan 0.000 0.449 337 W N 1.647 122.892 121.300 -0.092 0.000 2.358 337 W HA -0.174 5.005 4.660 0.865 0.000 0.303 337 W C 2.530 179.034 176.519 -0.025 0.000 1.208 337 W CA 0.779 58.065 57.345 -0.100 0.000 1.274 337 W CB 0.032 29.494 29.460 0.004 0.000 1.138 337 W HN 0.031 nan 8.180 nan 0.000 0.515 338 K N 0.256 120.740 120.400 0.140 0.000 2.026 338 K HA -0.218 4.627 4.320 0.877 0.000 0.208 338 K C 2.315 178.937 176.600 0.036 0.000 1.048 338 K CA 1.871 58.029 56.287 -0.215 0.000 0.929 338 K CB -0.558 31.587 32.500 -0.592 0.000 0.713 338 K HN -0.047 nan 8.250 nan 0.000 0.439 339 S N 0.316 116.028 115.700 0.021 0.000 2.368 339 S HA -0.062 4.934 4.470 0.877 0.000 0.224 339 S C 1.908 176.584 174.600 0.127 0.000 1.029 339 S CA 1.023 59.263 58.200 0.068 0.000 0.988 339 S CB -0.265 62.928 63.200 -0.011 0.000 0.838 339 S HN 0.372 nan 8.310 nan 0.000 0.462 340 L N 0.772 122.031 121.223 0.059 0.000 2.046 340 L HA -0.104 4.762 4.340 0.877 0.000 0.208 340 L C 2.779 179.846 176.870 0.329 0.000 1.077 340 L CA 1.636 56.513 54.840 0.061 0.000 0.747 340 L CB -1.048 40.814 42.059 -0.330 0.000 0.896 340 L HN 0.339 nan 8.230 nan 0.000 0.432 341 T N -1.470 113.354 114.554 0.450 0.000 2.708 341 T HA -0.256 4.620 4.350 0.877 0.000 0.266 341 T C 1.711 176.655 174.700 0.407 0.000 1.037 341 T CA 1.407 63.857 62.100 0.582 0.000 1.146 341 T CB -0.400 68.919 68.868 0.752 0.000 0.865 341 T HN 0.250 nan 8.240 nan 0.000 0.435 342 Y N 2.412 122.811 120.300 0.164 0.000 2.165 342 Y HA -0.189 4.889 4.550 0.879 0.000 0.286 342 Y C 2.108 177.943 175.900 -0.108 0.000 1.155 342 Y CA 1.387 59.330 58.100 -0.262 0.000 1.164 342 Y CB -0.496 37.749 38.460 -0.359 0.000 0.978 342 Y HN 0.175 nan 8.280 nan 0.000 0.513 343 D N -0.086 120.334 120.400 0.032 0.000 2.123 343 D HA -0.176 4.990 4.640 0.877 0.000 0.196 343 D C 1.989 178.290 176.300 0.002 0.000 0.992 343 D CA 1.537 55.534 54.000 -0.005 0.000 0.833 343 D CB -0.207 40.638 40.800 0.076 0.000 0.954 343 D HN 0.449 nan 8.370 nan 0.000 0.455 344 E N 0.422 120.676 120.200 0.091 0.000 2.150 344 E HA -0.074 4.802 4.350 0.877 0.000 0.193 344 E C 2.438 179.077 176.600 0.064 0.000 0.985 344 E CA 0.184 56.645 56.400 0.101 0.000 0.814 344 E CB -0.136 29.637 29.700 0.123 0.000 0.752 344 E HN 0.180 nan 8.360 nan 0.000 0.466 345 V N 1.906 121.810 119.914 -0.017 0.000 2.307 345 V HA -0.254 4.392 4.120 0.877 0.000 0.245 345 V C 2.503 178.557 176.094 -0.066 0.000 1.045 345 V CA 1.846 64.111 62.300 -0.058 0.000 1.024 345 V CB -0.630 31.099 31.823 -0.156 0.000 0.651 345 V HN 0.274 nan 8.190 nan 0.000 0.449 346 I N 0.729 121.163 120.570 -0.227 0.000 2.252 346 I HA -0.130 4.566 4.170 0.877 0.000 0.245 346 I C 2.359 178.461 176.117 -0.025 0.000 1.102 346 I CA 2.086 63.280 61.300 -0.177 0.000 1.385 346 I CB -1.237 36.561 38.000 -0.335 0.000 1.064 346 I HN 0.276 nan 8.210 nan 0.000 0.414 347 S N 0.177 115.880 115.700 0.005 0.000 2.603 347 S HA -0.012 4.984 4.470 0.877 0.000 0.229 347 S C 0.744 175.395 174.600 0.086 0.000 0.972 347 S CA -0.379 57.845 58.200 0.041 0.000 0.935 347 S CB -1.388 61.840 63.200 0.046 0.000 0.769 347 S HN 0.400 nan 8.310 nan 0.000 0.536 348 F N 2.877 122.825 119.950 -0.002 0.000 2.538 348 F HA 0.431 5.474 4.527 0.860 0.000 0.371 348 F C -0.388 175.427 175.800 0.024 0.000 1.087 348 F CA -0.660 57.353 58.000 0.021 0.000 1.250 348 F CB 0.724 39.744 39.000 0.034 0.000 1.110 348 F HN -0.068 nan 8.300 nan 0.000 0.570 349 V N 8.605 127.980 119.914 -0.899 0.000 2.378 349 V HA 0.331 4.977 4.120 0.877 0.000 0.288 349 V C -1.898 173.529 176.094 -1.112 0.000 1.016 349 V CA -1.701 60.160 62.300 -0.732 0.000 0.840 349 V CB 1.000 32.626 31.823 -0.327 0.000 0.994 349 V HN 0.685 nan 8.190 nan 0.000 0.431 350 P HA 0.231 nan 4.420 nan 0.000 0.270 350 P C -2.466 174.727 177.300 -0.178 0.000 1.223 350 P CA -0.983 61.906 63.100 -0.352 0.000 0.785 350 P CB -0.199 31.489 31.700 -0.019 0.000 0.923 351 P HA 0.165 nan 4.420 nan 0.000 0.269 351 P C -2.055 175.232 177.300 -0.022 0.000 1.215 351 P CA -0.669 62.422 63.100 -0.015 0.000 0.780 351 P CB -0.962 30.764 31.700 0.043 0.000 0.898 352 P HA 0.341 nan 4.420 nan 0.000 0.279 352 P C -1.351 175.945 177.300 -0.006 0.000 1.276 352 P CA -0.550 62.538 63.100 -0.019 0.000 0.801 352 P CB 0.874 32.561 31.700 -0.021 0.000 1.127 353 L N 0.000 121.218 121.223 -0.008 0.000 2.949 353 L HA 0.000 4.866 4.340 0.877 0.000 0.249 353 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 353 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502