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 2qdy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDGVHDLAGV QGFGKVPHTV NADIGPTFHA EWEHLPYSLM FAGVAELGAF DATA SEQUENCE SVDEVRYVVE RMEPRHYMMT PYYERYVIGV ATLMVEKGIL TQDELESLAG DATA SEQUENCE GPFPLSRPSE SEGRPAPVET TTFEVGQRVR VRDEYVPGHI RMPAYCRGRV DATA SEQUENCE GTISHRTTEK WPFPDAIGHG RNDAGEEPTY HVKFAAEELF GSDTDGGSVV DATA SEQUENCE VDLFEGYLEP A 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.398 176.300 0.164 0.000 1.140 1 M CA 0.000 55.408 55.300 0.179 0.000 0.988 1 M CB 0.000 32.779 32.600 0.299 0.000 1.302 2 D N 3.587 124.046 120.400 0.099 0.000 2.994 2 D HA 0.338 4.984 4.640 0.011 0.000 0.240 2 D C 0.499 176.803 176.300 0.007 0.000 1.195 2 D CA 0.491 54.511 54.000 0.033 0.000 0.957 2 D CB 0.231 41.072 40.800 0.068 0.000 1.105 2 D HN 0.683 nan 8.370 nan 0.000 0.477 3 G N -0.774 108.033 108.800 0.012 0.000 2.547 3 G HA2 0.284 4.251 3.960 0.011 0.000 0.291 3 G HA3 0.284 4.251 3.960 0.011 0.000 0.291 3 G C 1.469 176.274 174.900 -0.158 0.000 1.211 3 G CA -0.513 44.595 45.100 0.013 0.000 0.950 3 G HN 0.166 nan 8.290 nan 0.000 0.504 4 V N -1.249 118.576 119.914 -0.149 0.000 2.913 4 V HA -0.148 3.978 4.120 0.011 0.000 0.260 4 V C 2.194 178.112 176.094 -0.293 0.000 1.098 4 V CA 2.153 64.347 62.300 -0.175 0.000 1.121 4 V CB -1.310 30.455 31.823 -0.096 0.000 0.714 4 V HN 0.861 nan 8.190 nan 0.000 0.487 5 H N 0.128 118.910 119.070 -0.480 0.000 2.518 5 H HA -0.059 4.504 4.556 0.011 0.000 0.289 5 H C 0.592 175.886 175.328 -0.057 0.000 1.051 5 H CA 1.241 57.070 56.048 -0.365 0.000 1.280 5 H CB -0.427 29.133 29.762 -0.337 0.000 1.380 5 H HN 0.539 nan 8.280 nan 0.000 0.566 6 D N 0.985 120.915 120.400 -0.784 0.000 2.558 6 D HA 0.100 4.747 4.640 0.011 0.000 0.221 6 D C 0.956 177.178 176.300 -0.130 0.000 1.143 6 D CA -0.211 53.511 54.000 -0.463 0.000 1.010 6 D CB -0.237 40.261 40.800 -0.504 0.000 1.068 6 D HN 0.334 nan 8.370 nan 0.000 0.511 7 L N 1.291 122.499 121.223 -0.024 0.000 2.416 7 L HA 0.257 4.604 4.340 0.011 0.000 0.216 7 L C 1.289 178.206 176.870 0.078 0.000 1.098 7 L CA -0.118 54.753 54.840 0.051 0.000 0.840 7 L CB -0.084 41.996 42.059 0.035 0.000 0.981 7 L HN 0.269 nan 8.230 nan 0.000 0.462 8 A N 0.233 123.119 122.820 0.110 0.000 2.546 8 A HA 0.351 4.677 4.320 0.011 0.000 0.243 8 A C 1.415 179.071 177.584 0.119 0.000 1.063 8 A CA 0.810 52.907 52.037 0.100 0.000 0.757 8 A CB -0.342 18.769 19.000 0.186 0.000 0.991 8 A HN 0.583 nan 8.150 nan 0.000 0.503 9 G N 1.252 110.052 108.800 -0.000 0.000 2.217 9 G HA2 -0.195 3.771 3.960 0.011 0.000 0.246 9 G HA3 -0.195 3.771 3.960 0.011 0.000 0.246 9 G C 0.345 175.260 174.900 0.025 0.000 0.990 9 G CA 0.068 45.155 45.100 -0.021 0.000 0.627 9 G HN 1.436 nan 8.290 nan 0.000 0.522 10 V N 1.730 121.698 119.914 0.090 0.000 2.655 10 V HA 0.333 4.459 4.120 0.011 0.000 0.300 10 V C 0.790 176.958 176.094 0.124 0.000 1.044 10 V CA 0.593 62.970 62.300 0.128 0.000 1.095 10 V CB 1.372 33.336 31.823 0.235 0.000 0.952 10 V HN 0.512 nan 8.190 nan 0.000 0.485 11 Q N 2.120 121.946 119.800 0.043 0.000 2.257 11 Q HA 0.629 4.975 4.340 0.011 0.000 0.262 11 Q C 0.942 176.901 176.000 -0.068 0.000 0.997 11 Q CA 0.088 55.893 55.803 0.003 0.000 0.873 11 Q CB 1.867 30.589 28.738 -0.026 0.000 1.312 11 Q HN 1.028 nan 8.270 nan 0.000 0.450 12 G N 0.845 109.602 108.800 -0.072 0.000 2.231 12 G HA2 -0.207 3.759 3.960 0.011 0.000 0.206 12 G HA3 -0.207 3.759 3.960 0.011 0.000 0.206 12 G C -0.366 174.407 174.900 -0.212 0.000 0.996 12 G CA -0.711 44.292 45.100 -0.162 0.000 0.645 12 G HN 0.453 nan 8.290 nan 0.000 0.498 13 F N 1.887 121.828 119.950 -0.016 0.000 2.450 13 F HA 0.536 5.069 4.527 0.010 0.000 0.339 13 F C 1.648 177.440 175.800 -0.014 0.000 1.146 13 F CA 0.882 58.876 58.000 -0.010 0.000 1.267 13 F CB 0.725 39.721 39.000 -0.008 0.000 1.178 13 F HN 0.197 nan 8.300 nan 0.000 0.585 14 G N 1.514 110.440 108.800 0.211 0.000 2.494 14 G HA2 0.216 4.182 3.960 0.011 0.000 0.270 14 G HA3 0.216 4.182 3.960 0.011 0.000 0.270 14 G C -0.563 174.395 174.900 0.096 0.000 1.423 14 G CA -0.826 44.343 45.100 0.114 0.000 1.055 14 G HN 0.495 nan 8.290 nan 0.000 0.536 15 K N -0.639 119.796 120.400 0.058 0.000 2.414 15 K HA 0.196 4.522 4.320 0.011 0.000 0.272 15 K C -0.013 176.608 176.600 0.034 0.000 0.993 15 K CA -0.299 56.010 56.287 0.037 0.000 0.964 15 K CB 1.190 33.705 32.500 0.025 0.000 0.925 15 K HN 0.083 nan 8.250 nan 0.000 0.487 16 V N 5.068 124.993 119.914 0.019 0.000 2.673 16 V HA -0.002 4.124 4.120 0.011 0.000 0.303 16 V C -1.507 174.609 176.094 0.035 0.000 1.046 16 V CA -0.883 61.424 62.300 0.011 0.000 1.126 16 V CB 0.426 32.254 31.823 0.009 0.000 0.934 16 V HN 0.750 nan 8.190 nan 0.000 0.487 17 P HA 0.246 nan 4.420 nan 0.000 0.225 17 P C -0.638 176.730 177.300 0.115 0.000 1.813 17 P CA 0.303 63.432 63.100 0.047 0.000 1.013 17 P CB -0.119 31.593 31.700 0.020 0.000 1.961 18 H N -0.782 118.272 119.070 -0.026 0.000 3.060 18 H HA 0.504 5.066 4.556 0.011 0.000 0.330 18 H C -1.201 174.115 175.328 -0.020 0.000 1.305 18 H CA -0.162 55.871 56.048 -0.026 0.000 1.209 18 H CB 1.392 31.133 29.762 -0.036 0.000 1.913 18 H HN -0.147 nan 8.280 nan 0.000 0.534 19 T N 2.596 116.840 114.554 -0.518 0.000 2.893 19 T HA 0.430 4.787 4.350 0.011 0.000 0.291 19 T C -0.331 173.927 174.700 -0.737 0.000 1.028 19 T CA -0.383 61.460 62.100 -0.428 0.000 0.995 19 T CB 1.380 70.106 68.868 -0.236 0.000 1.051 19 T HN 0.669 nan 8.240 nan 0.000 0.470 20 V N 1.403 121.104 119.914 -0.356 0.000 2.694 20 V HA 0.199 4.325 4.120 0.011 0.000 0.306 20 V C 0.570 176.561 176.094 -0.173 0.000 1.054 20 V CA -0.091 62.085 62.300 -0.206 0.000 1.161 20 V CB -0.899 30.894 31.823 -0.050 0.000 0.916 20 V HN 1.058 nan 8.190 nan 0.000 0.490 21 N N 0.779 119.458 118.700 -0.035 0.000 2.828 21 N HA -0.177 4.569 4.740 0.011 0.000 0.248 21 N C 0.470 175.970 175.510 -0.016 0.000 1.044 21 N CA 0.619 53.672 53.050 0.006 0.000 0.851 21 N CB -1.147 37.334 38.487 -0.010 0.000 1.136 21 N HN 1.427 nan 8.380 nan 0.000 0.572 22 A N 0.795 123.556 122.820 -0.099 0.000 2.466 22 A HA 0.185 4.512 4.320 0.011 0.000 0.238 22 A C 0.396 178.034 177.584 0.090 0.000 1.074 22 A CA 0.127 52.141 52.037 -0.038 0.000 0.774 22 A CB 0.324 19.247 19.000 -0.127 0.000 1.015 22 A HN 0.245 nan 8.150 nan 0.000 0.498 23 D N 0.917 121.350 120.400 0.056 0.000 2.412 23 D HA 0.086 4.732 4.640 0.011 0.000 0.257 23 D C 1.066 177.423 176.300 0.095 0.000 1.217 23 D CA 0.266 54.303 54.000 0.061 0.000 0.897 23 D CB 0.135 40.956 40.800 0.035 0.000 1.132 23 D HN 0.423 nan 8.370 nan 0.000 0.493 24 I N 1.098 121.722 120.570 0.090 0.000 3.883 24 I HA 0.380 4.557 4.170 0.011 0.000 0.326 24 I C 1.109 177.323 176.117 0.162 0.000 1.283 24 I CA -0.169 61.188 61.300 0.094 0.000 1.161 24 I CB -0.381 37.631 38.000 0.020 0.000 1.012 24 I HN 0.460 nan 8.210 nan 0.000 0.421 25 G N 2.502 111.355 108.800 0.089 0.000 2.693 25 G HA2 -0.208 3.759 3.960 0.011 0.000 0.226 25 G HA3 -0.208 3.759 3.960 0.011 0.000 0.226 25 G C -2.566 172.290 174.900 -0.073 0.000 1.354 25 G CA -0.363 44.733 45.100 -0.006 0.000 0.873 25 G HN 0.343 nan 8.290 nan 0.000 0.562 26 P HA 0.272 nan 4.420 nan 0.000 0.272 26 P C 1.199 178.416 177.300 -0.138 0.000 1.240 26 P CA 0.514 63.488 63.100 -0.209 0.000 0.791 26 P CB 0.223 31.771 31.700 -0.252 0.000 0.978 27 T N -0.149 114.278 114.554 -0.212 0.000 2.665 27 T HA -0.087 4.270 4.350 0.011 0.000 0.268 27 T C 0.441 174.835 174.700 -0.510 0.000 1.035 27 T CA 1.649 63.493 62.100 -0.428 0.000 1.151 27 T CB -0.513 67.949 68.868 -0.676 0.000 0.862 27 T HN 0.309 nan 8.240 nan 0.000 0.438 28 F N 0.092 120.042 119.950 0.000 0.000 2.467 28 F HA 0.406 4.940 4.527 0.011 0.000 0.336 28 F C 1.050 176.823 175.800 -0.046 0.000 1.123 28 F CA -1.438 56.530 58.000 -0.053 0.000 0.964 28 F CB 1.008 39.901 39.000 -0.180 0.000 1.136 28 F HN 0.117 nan 8.300 nan 0.000 0.447 29 H N 1.310 120.394 119.070 0.023 0.000 2.575 29 H HA 0.560 5.123 4.556 0.011 0.000 0.267 29 H C 0.109 175.403 175.328 -0.057 0.000 0.966 29 H CA 0.229 56.269 56.048 -0.015 0.000 1.165 29 H CB 0.745 30.508 29.762 0.001 0.000 1.433 29 H HN 0.556 nan 8.280 nan 0.000 0.544 30 A N 0.343 123.120 122.820 -0.072 0.000 2.556 30 A HA 0.272 4.599 4.320 0.011 0.000 0.294 30 A C 0.477 177.914 177.584 -0.245 0.000 1.091 30 A CA -0.631 51.309 52.037 -0.162 0.000 0.704 30 A CB 1.683 20.545 19.000 -0.229 0.000 1.300 30 A HN 0.025 nan 8.150 nan 0.000 0.406 31 E N 0.921 121.079 120.200 -0.071 0.000 2.409 31 E HA -0.102 4.255 4.350 0.011 0.000 0.198 31 E C 1.122 177.758 176.600 0.060 0.000 1.024 31 E CA 1.212 57.610 56.400 -0.004 0.000 0.861 31 E CB 0.019 29.759 29.700 0.067 0.000 0.788 31 E HN 0.866 nan 8.360 nan 0.000 0.521 32 W N -0.033 121.256 121.300 -0.019 0.000 3.077 32 W HA 0.244 4.910 4.660 0.011 0.000 0.266 32 W C 0.836 177.171 176.519 -0.307 0.000 1.300 32 W CA -0.151 57.114 57.345 -0.132 0.000 1.586 32 W CB -0.255 29.136 29.460 -0.115 0.000 1.103 32 W HN -0.030 nan 8.180 nan 0.000 0.652 33 E N 1.089 120.704 120.200 -0.974 0.000 2.338 33 E HA -0.208 4.148 4.350 0.011 0.000 0.197 33 E C 2.104 177.909 176.600 -1.325 0.000 1.007 33 E CA 1.240 56.843 56.400 -1.329 0.000 0.849 33 E CB -0.336 28.665 29.700 -1.165 0.000 0.774 33 E HN 0.413 nan 8.360 nan 0.000 0.506 34 H N -0.058 118.147 119.070 -1.441 0.000 2.547 34 H HA 0.038 4.600 4.556 0.011 0.000 0.272 34 H C 1.843 176.884 175.328 -0.479 0.000 0.989 34 H CA 0.322 55.592 56.048 -1.298 0.000 1.214 34 H CB -0.294 28.785 29.762 -1.140 0.000 1.389 34 H HN 0.182 nan 8.280 nan 0.000 0.577 35 L N 1.291 122.004 121.223 -0.850 0.000 2.027 35 L HA -0.045 4.302 4.340 0.011 0.000 0.206 35 L C -0.191 176.612 176.870 -0.111 0.000 1.074 35 L CA 1.053 55.624 54.840 -0.448 0.000 0.745 35 L CB -1.519 40.361 42.059 -0.297 0.000 0.898 35 L HN 0.268 nan 8.230 nan 0.000 0.433 36 P HA -0.214 nan 4.420 nan 0.000 0.215 36 P C 1.345 178.787 177.300 0.236 0.000 1.153 36 P CA 1.722 64.911 63.100 0.148 0.000 0.853 36 P CB -0.149 31.709 31.700 0.263 0.000 0.788 37 Y N 1.222 121.550 120.300 0.046 0.000 2.242 37 Y HA -0.108 4.449 4.550 0.011 0.000 0.291 37 Y C 2.906 178.859 175.900 0.089 0.000 1.137 37 Y CA 0.889 59.013 58.100 0.039 0.000 1.181 37 Y CB -1.695 36.881 38.460 0.193 0.000 0.989 37 Y HN 0.118 nan 8.280 nan 0.000 0.527 38 S N -0.060 115.812 115.700 0.287 0.000 2.368 38 S HA -0.154 4.323 4.470 0.011 0.000 0.225 38 S C 1.983 176.708 174.600 0.208 0.000 1.030 38 S CA 1.253 59.617 58.200 0.275 0.000 0.999 38 S CB -0.993 62.305 63.200 0.163 0.000 0.844 38 S HN 0.433 nan 8.310 nan 0.000 0.459 39 L N 0.566 121.871 121.223 0.137 0.000 2.240 39 L HA 0.125 4.472 4.340 0.011 0.000 0.211 39 L C 2.823 179.792 176.870 0.165 0.000 1.106 39 L CA 1.185 56.104 54.840 0.132 0.000 0.793 39 L CB -0.570 41.553 42.059 0.107 0.000 0.927 39 L HN 0.386 nan 8.230 nan 0.000 0.446 40 M N -0.169 119.510 119.600 0.131 0.000 2.080 40 M HA -0.262 4.224 4.480 0.011 0.000 0.260 40 M C 2.090 178.378 176.300 -0.021 0.000 1.068 40 M CA 2.151 57.511 55.300 0.099 0.000 1.109 40 M CB -0.116 32.403 32.600 -0.135 0.000 1.342 40 M HN 0.069 nan 8.290 nan 0.000 0.405 41 F N 0.542 120.570 119.950 0.131 0.000 2.259 41 F HA 0.034 4.568 4.527 0.011 0.000 0.298 41 F C 2.662 178.469 175.800 0.011 0.000 1.088 41 F CA 1.044 59.080 58.000 0.061 0.000 1.358 41 F CB -1.304 37.734 39.000 0.063 0.000 1.040 41 F HN 0.258 nan 8.300 nan 0.000 0.505 42 A N 0.323 123.254 122.820 0.184 0.000 1.883 42 A HA -0.107 4.219 4.320 0.011 0.000 0.217 42 A C 2.622 180.177 177.584 -0.048 0.000 1.186 42 A CA 1.939 54.022 52.037 0.076 0.000 0.624 42 A CB -1.560 17.485 19.000 0.074 0.000 0.822 42 A HN 0.392 nan 8.150 nan 0.000 0.444 43 G N -0.882 107.831 108.800 -0.144 0.000 2.418 43 G HA2 -0.057 3.909 3.960 0.011 0.000 0.217 43 G HA3 -0.057 3.909 3.960 0.011 0.000 0.217 43 G C 1.497 175.944 174.900 -0.754 0.000 1.158 43 G CA 1.264 45.994 45.100 -0.615 0.000 0.771 43 G HN 0.328 nan 8.290 nan 0.000 0.545 44 V N 0.956 120.613 119.914 -0.429 0.000 2.302 44 V HA 0.056 4.182 4.120 0.011 0.000 0.243 44 V C 3.125 179.177 176.094 -0.070 0.000 1.036 44 V CA 2.123 64.298 62.300 -0.207 0.000 1.020 44 V CB -0.435 31.413 31.823 0.043 0.000 0.657 44 V HN 0.452 nan 8.190 nan 0.000 0.453 45 A N -1.200 121.634 122.820 0.024 0.000 1.997 45 A HA 0.041 4.368 4.320 0.011 0.000 0.212 45 A C 2.108 179.695 177.584 0.005 0.000 1.178 45 A CA 0.598 52.660 52.037 0.042 0.000 0.698 45 A CB -0.047 19.007 19.000 0.090 0.000 0.842 45 A HN 0.472 nan 8.150 nan 0.000 0.458 46 E N 0.066 120.260 120.200 -0.010 0.000 2.132 46 E HA 0.127 4.484 4.350 0.011 0.000 0.193 46 E C 1.842 178.419 176.600 -0.038 0.000 0.951 46 E CA 0.645 57.038 56.400 -0.012 0.000 0.843 46 E CB -0.231 29.473 29.700 0.006 0.000 0.807 46 E HN 0.591 nan 8.360 nan 0.000 0.467 47 L N -0.199 120.976 121.223 -0.080 0.000 2.416 47 L HA 0.243 4.590 4.340 0.011 0.000 0.216 47 L C 1.340 178.147 176.870 -0.106 0.000 1.098 47 L CA 0.480 55.266 54.840 -0.091 0.000 0.840 47 L CB -0.249 41.743 42.059 -0.111 0.000 0.981 47 L HN 0.198 nan 8.230 nan 0.000 0.462 48 G N 0.625 109.342 108.800 -0.137 0.000 2.225 48 G HA2 -0.340 3.627 3.960 0.011 0.000 0.267 48 G HA3 -0.340 3.627 3.960 0.011 0.000 0.267 48 G C 0.959 175.778 174.900 -0.136 0.000 1.024 48 G CA 0.534 45.568 45.100 -0.110 0.000 0.784 48 G HN 0.476 nan 8.290 nan 0.000 0.507 49 A N -1.035 121.620 122.820 -0.275 0.000 2.072 49 A HA 0.630 4.957 4.320 0.011 0.000 0.216 49 A C 0.734 178.305 177.584 -0.021 0.000 1.156 49 A CA 1.657 53.591 52.037 -0.172 0.000 0.701 49 A CB -0.082 18.808 19.000 -0.183 0.000 0.816 49 A HN 1.717 nan 8.150 nan 0.000 0.458 50 F N -3.224 116.739 119.950 0.021 0.000 2.773 50 F HA 0.588 5.121 4.527 0.011 0.000 0.314 50 F C -0.278 175.536 175.800 0.023 0.000 1.160 50 F CA -1.153 56.856 58.000 0.014 0.000 0.920 50 F CB 0.398 39.394 39.000 -0.005 0.000 1.323 50 F HN -0.045 nan 8.300 nan 0.000 0.457 51 S N -0.109 115.779 115.700 0.313 0.000 2.687 51 S HA 0.544 5.021 4.470 0.011 0.000 0.283 51 S C 0.515 175.259 174.600 0.242 0.000 1.170 51 S CA -0.243 58.085 58.200 0.214 0.000 1.008 51 S CB 1.598 64.885 63.200 0.145 0.000 1.026 51 S HN 0.738 nan 8.310 nan 0.000 0.541 52 V N 1.423 121.435 119.914 0.163 0.000 2.392 52 V HA -0.193 3.934 4.120 0.011 0.000 0.249 52 V C 1.948 178.070 176.094 0.046 0.000 1.059 52 V CA 2.414 64.774 62.300 0.100 0.000 1.051 52 V CB -1.321 30.552 31.823 0.084 0.000 0.658 52 V HN 0.883 nan 8.190 nan 0.000 0.455 53 D N -0.141 120.286 120.400 0.044 0.000 2.144 53 D HA -0.174 4.472 4.640 0.011 0.000 0.199 53 D C 2.168 178.344 176.300 -0.206 0.000 0.984 53 D CA 1.273 55.242 54.000 -0.051 0.000 0.834 53 D CB -0.199 40.616 40.800 0.025 0.000 0.955 53 D HN 0.533 nan 8.370 nan 0.000 0.465 54 E N 0.094 120.240 120.200 -0.090 0.000 2.153 54 E HA -0.129 4.228 4.350 0.011 0.000 0.194 54 E C 2.110 178.584 176.600 -0.209 0.000 0.988 54 E CA 0.554 56.880 56.400 -0.124 0.000 0.811 54 E CB 0.109 29.791 29.700 -0.030 0.000 0.746 54 E HN 0.139 nan 8.360 nan 0.000 0.466 55 V N 1.189 120.996 119.914 -0.177 0.000 2.295 55 V HA -0.266 3.861 4.120 0.011 0.000 0.246 55 V C 2.226 178.239 176.094 -0.136 0.000 1.049 55 V CA 1.747 63.935 62.300 -0.188 0.000 1.024 55 V CB -0.482 31.302 31.823 -0.065 0.000 0.648 55 V HN 0.212 nan 8.190 nan 0.000 0.447 56 R N -1.026 119.411 120.500 -0.105 0.000 2.091 56 R HA -0.214 4.133 4.340 0.011 0.000 0.238 56 R C 2.365 178.547 176.300 -0.197 0.000 1.136 56 R CA 2.137 58.186 56.100 -0.085 0.000 0.959 56 R CB -0.589 29.693 30.300 -0.031 0.000 0.856 56 R HN 0.592 nan 8.270 nan 0.000 0.437 57 Y N 0.969 120.949 120.300 -0.534 0.000 2.242 57 Y HA -0.133 4.424 4.550 0.011 0.000 0.291 57 Y C 2.141 177.847 175.900 -0.323 0.000 1.137 57 Y CA 0.764 58.578 58.100 -0.476 0.000 1.181 57 Y CB -0.427 37.657 38.460 -0.627 0.000 0.989 57 Y HN -0.187 nan 8.280 nan 0.000 0.527 58 V N -0.808 118.852 119.914 -0.424 0.000 2.515 58 V HA -0.200 3.927 4.120 0.011 0.000 0.250 58 V C 2.120 177.990 176.094 -0.373 0.000 1.058 58 V CA 1.847 63.874 62.300 -0.455 0.000 1.064 58 V CB -0.549 31.050 31.823 -0.373 0.000 0.675 58 V HN 0.325 nan 8.190 nan 0.000 0.461 59 V N -0.043 119.672 119.914 -0.331 0.000 2.453 59 V HA -0.206 3.920 4.120 0.011 0.000 0.247 59 V C 2.363 178.368 176.094 -0.148 0.000 1.048 59 V CA 2.182 64.309 62.300 -0.289 0.000 1.049 59 V CB -0.651 30.907 31.823 -0.441 0.000 0.672 59 V HN 0.633 nan 8.190 nan 0.000 0.457 60 E N -0.041 120.017 120.200 -0.237 0.000 2.209 60 E HA -0.200 4.157 4.350 0.011 0.000 0.196 60 E C 2.188 178.653 176.600 -0.225 0.000 0.993 60 E CA 0.882 57.102 56.400 -0.300 0.000 0.819 60 E CB -0.142 29.313 29.700 -0.409 0.000 0.745 60 E HN 0.524 nan 8.360 nan 0.000 0.477 61 R N 0.029 120.336 120.500 -0.321 0.000 2.310 61 R HA 0.145 4.492 4.340 0.011 0.000 0.202 61 R C 0.449 176.661 176.300 -0.147 0.000 0.933 61 R CA -0.141 55.785 56.100 -0.290 0.000 1.054 61 R CB 0.036 30.047 30.300 -0.481 0.000 0.985 61 R HN 0.167 nan 8.270 nan 0.000 0.489 62 M N 1.618 121.167 119.600 -0.086 0.000 2.245 62 M HA -0.063 4.424 4.480 0.011 0.000 0.335 62 M C 0.830 177.166 176.300 0.060 0.000 1.155 62 M CA 0.669 55.969 55.300 -0.001 0.000 1.055 62 M CB 0.305 32.916 32.600 0.018 0.000 1.670 62 M HN -0.014 nan 8.290 nan 0.000 0.447 63 E N 4.363 124.631 120.200 0.114 0.000 2.481 63 E HA -0.048 4.309 4.350 0.011 0.000 0.263 63 E C -2.009 174.675 176.600 0.139 0.000 0.992 63 E CA -1.048 55.415 56.400 0.105 0.000 0.938 63 E CB 0.806 30.570 29.700 0.106 0.000 0.933 63 E HN 0.348 nan 8.360 nan 0.000 0.453 64 P HA -0.102 nan 4.420 nan 0.000 0.215 64 P C 0.957 178.350 177.300 0.154 0.000 1.153 64 P CA 1.454 64.613 63.100 0.097 0.000 0.853 64 P CB 0.133 31.860 31.700 0.046 0.000 0.788 65 R N -1.681 118.895 120.500 0.127 0.000 2.096 65 R HA -0.158 4.188 4.340 0.011 0.000 0.235 65 R C 2.498 178.912 176.300 0.190 0.000 1.127 65 R CA 1.229 57.407 56.100 0.131 0.000 0.968 65 R CB -1.055 29.293 30.300 0.080 0.000 0.861 65 R HN 0.419 nan 8.270 nan 0.000 0.440 66 H N -0.573 118.538 119.070 0.068 0.000 2.321 66 H HA -0.218 4.345 4.556 0.011 0.000 0.300 66 H C 1.973 177.345 175.328 0.074 0.000 1.087 66 H CA 1.638 57.715 56.048 0.049 0.000 1.319 66 H CB 0.011 29.791 29.762 0.029 0.000 1.379 66 H HN 0.209 nan 8.280 nan 0.000 0.501 67 Y N 1.085 121.398 120.300 0.022 0.000 2.114 67 Y HA -0.275 4.282 4.550 0.012 0.000 0.282 67 Y C 2.477 178.383 175.900 0.009 0.000 1.165 67 Y CA 1.990 60.061 58.100 -0.049 0.000 1.148 67 Y CB -0.230 38.222 38.460 -0.014 0.000 0.972 67 Y HN 0.206 nan 8.280 nan 0.000 0.504 68 M N -0.287 119.488 119.600 0.292 0.000 2.476 68 M HA -0.095 4.391 4.480 0.011 0.000 0.262 68 M C 1.890 178.262 176.300 0.120 0.000 1.079 68 M CA 1.477 56.920 55.300 0.238 0.000 1.104 68 M CB -0.219 32.530 32.600 0.248 0.000 1.409 68 M HN 0.533 nan 8.290 nan 0.000 0.467 69 M N -2.021 117.633 119.600 0.091 0.000 2.441 69 M HA 0.215 4.702 4.480 0.011 0.000 0.244 69 M C -0.226 176.091 176.300 0.028 0.000 1.122 69 M CA 0.405 55.747 55.300 0.070 0.000 1.041 69 M CB 0.023 32.677 32.600 0.090 0.000 1.438 69 M HN -0.249 nan 8.290 nan 0.000 0.484 70 T N 3.438 117.966 114.554 -0.043 0.000 2.767 70 T HA 0.491 4.847 4.350 0.011 0.000 0.284 70 T C -2.471 172.174 174.700 -0.092 0.000 0.973 70 T CA -1.116 60.930 62.100 -0.090 0.000 0.996 70 T CB 1.303 70.034 68.868 -0.228 0.000 0.927 70 T HN 0.078 nan 8.240 nan 0.000 0.456 71 P HA 0.033 nan 4.420 nan 0.000 0.268 71 P C 0.377 177.708 177.300 0.052 0.000 1.208 71 P CA -0.290 62.842 63.100 0.053 0.000 0.777 71 P CB 0.476 32.260 31.700 0.139 0.000 0.875 72 Y N 2.519 122.788 120.300 -0.051 0.000 2.014 72 Y HA -0.352 4.204 4.550 0.011 0.000 0.272 72 Y C 1.862 177.834 175.900 0.120 0.000 1.164 72 Y CA 1.981 60.052 58.100 -0.049 0.000 1.114 72 Y CB -1.032 37.309 38.460 -0.199 0.000 0.961 72 Y HN 0.341 nan 8.280 nan 0.000 0.489 73 Y N 0.564 121.012 120.300 0.247 0.000 2.293 73 Y HA -0.168 4.388 4.550 0.011 0.000 0.291 73 Y C 2.653 178.714 175.900 0.268 0.000 1.137 73 Y CA 1.625 59.843 58.100 0.196 0.000 1.202 73 Y CB -0.742 37.795 38.460 0.129 0.000 0.990 73 Y HN 0.383 nan 8.280 nan 0.000 0.537 74 E N 0.306 120.751 120.200 0.409 0.000 2.150 74 E HA -0.201 4.156 4.350 0.011 0.000 0.193 74 E C 2.128 178.694 176.600 -0.056 0.000 0.985 74 E CA 0.829 57.313 56.400 0.140 0.000 0.814 74 E CB 0.021 29.739 29.700 0.029 0.000 0.752 74 E HN 0.405 nan 8.360 nan 0.000 0.466 75 R N -0.657 119.730 120.500 -0.188 0.000 2.105 75 R HA -0.171 4.176 4.340 0.011 0.000 0.239 75 R C 2.051 178.054 176.300 -0.495 0.000 1.135 75 R CA 1.607 57.448 56.100 -0.432 0.000 0.967 75 R CB -0.323 29.584 30.300 -0.653 0.000 0.861 75 R HN 0.355 nan 8.270 nan 0.000 0.442 76 Y N -0.115 120.091 120.300 -0.158 0.000 2.337 76 Y HA -0.126 4.430 4.550 0.011 0.000 0.293 76 Y C 2.406 178.305 175.900 -0.001 0.000 1.123 76 Y CA 0.573 58.631 58.100 -0.070 0.000 1.201 76 Y CB -0.323 38.142 38.460 0.009 0.000 1.011 76 Y HN -0.207 nan 8.280 nan 0.000 0.545 77 V N 0.432 120.429 119.914 0.138 0.000 2.255 77 V HA -0.341 3.785 4.120 0.011 0.000 0.247 77 V C 2.185 178.348 176.094 0.115 0.000 1.051 77 V CA 2.103 64.472 62.300 0.116 0.000 1.018 77 V CB -0.688 31.155 31.823 0.033 0.000 0.641 77 V HN 0.380 nan 8.190 nan 0.000 0.445 78 I N 0.507 121.104 120.570 0.046 0.000 2.226 78 I HA -0.184 3.993 4.170 0.011 0.000 0.245 78 I C 2.565 178.642 176.117 -0.066 0.000 1.100 78 I CA 1.760 63.103 61.300 0.071 0.000 1.374 78 I CB -0.914 37.053 38.000 -0.054 0.000 1.057 78 I HN 0.420 nan 8.210 nan 0.000 0.413 79 G N 0.286 108.984 108.800 -0.169 0.000 2.404 79 G HA2 -0.161 3.805 3.960 0.011 0.000 0.215 79 G HA3 -0.161 3.805 3.960 0.011 0.000 0.215 79 G C 1.708 176.470 174.900 -0.231 0.000 1.174 79 G CA 0.772 45.727 45.100 -0.241 0.000 0.780 79 G HN 0.232 nan 8.290 nan 0.000 0.537 80 V N 1.551 121.380 119.914 -0.142 0.000 2.358 80 V HA -0.094 4.032 4.120 0.011 0.000 0.246 80 V C 3.327 179.348 176.094 -0.123 0.000 1.047 80 V CA 1.924 64.135 62.300 -0.148 0.000 1.035 80 V CB -0.768 31.073 31.823 0.029 0.000 0.658 80 V HN 0.467 nan 8.190 nan 0.000 0.452 81 A N -0.160 122.608 122.820 -0.087 0.000 1.908 81 A HA -0.245 4.081 4.320 0.011 0.000 0.218 81 A C 2.401 179.853 177.584 -0.221 0.000 1.181 81 A CA 2.607 54.537 52.037 -0.178 0.000 0.627 81 A CB -1.006 17.786 19.000 -0.347 0.000 0.818 81 A HN 0.509 nan 8.150 nan 0.000 0.445 82 T N 0.515 114.944 114.554 -0.208 0.000 2.708 82 T HA -0.111 4.246 4.350 0.011 0.000 0.266 82 T C 1.825 176.412 174.700 -0.188 0.000 1.037 82 T CA 1.512 63.494 62.100 -0.197 0.000 1.146 82 T CB -0.423 68.332 68.868 -0.189 0.000 0.865 82 T HN 0.368 nan 8.240 nan 0.000 0.435 83 L N 0.338 121.409 121.223 -0.252 0.000 2.042 83 L HA -0.114 4.233 4.340 0.011 0.000 0.210 83 L C 2.754 179.575 176.870 -0.082 0.000 1.076 83 L CA 0.939 55.622 54.840 -0.262 0.000 0.749 83 L CB -0.533 41.131 42.059 -0.659 0.000 0.893 83 L HN 0.258 nan 8.230 nan 0.000 0.432 84 M N -0.936 118.639 119.600 -0.040 0.000 2.159 84 M HA -0.154 4.333 4.480 0.011 0.000 0.263 84 M C 2.326 178.619 176.300 -0.013 0.000 1.063 84 M CA 1.444 56.770 55.300 0.043 0.000 1.110 84 M CB -1.004 31.615 32.600 0.033 0.000 1.374 84 M HN 0.106 nan 8.290 nan 0.000 0.411 85 V N 0.089 119.960 119.914 -0.072 0.000 2.323 85 V HA -0.219 3.908 4.120 0.011 0.000 0.244 85 V C 2.183 178.249 176.094 -0.047 0.000 1.041 85 V CA 1.595 63.850 62.300 -0.075 0.000 1.025 85 V CB -0.715 31.037 31.823 -0.118 0.000 0.656 85 V HN 0.464 nan 8.190 nan 0.000 0.451 86 E N -0.049 120.119 120.200 -0.053 0.000 2.153 86 E HA -0.177 4.180 4.350 0.011 0.000 0.194 86 E C 1.845 178.446 176.600 0.002 0.000 0.988 86 E CA 0.741 57.122 56.400 -0.032 0.000 0.811 86 E CB -0.057 29.613 29.700 -0.050 0.000 0.746 86 E HN 0.386 nan 8.360 nan 0.000 0.466 87 K N -0.444 119.971 120.400 0.025 0.000 2.487 87 K HA 0.049 4.376 4.320 0.011 0.000 0.192 87 K C 1.089 177.711 176.600 0.036 0.000 1.027 87 K CA 0.711 57.031 56.287 0.054 0.000 1.054 87 K CB 0.586 33.156 32.500 0.116 0.000 0.824 87 K HN 0.287 nan 8.250 nan 0.000 0.510 88 G N 1.464 110.274 108.800 0.016 0.000 2.143 88 G HA2 -0.281 3.686 3.960 0.011 0.000 0.249 88 G HA3 -0.281 3.686 3.960 0.011 0.000 0.249 88 G C 0.900 175.805 174.900 0.009 0.000 0.981 88 G CA 0.446 45.551 45.100 0.008 0.000 0.665 88 G HN 0.355 nan 8.290 nan 0.000 0.528 89 I N -0.497 120.083 120.570 0.016 0.000 2.400 89 I HA 0.242 4.418 4.170 0.011 0.000 0.248 89 I C 1.443 177.561 176.117 0.002 0.000 1.109 89 I CA 0.963 62.273 61.300 0.017 0.000 1.425 89 I CB -0.072 37.951 38.000 0.038 0.000 1.094 89 I HN 0.130 nan 8.210 nan 0.000 0.425 90 L N -0.540 120.676 121.223 -0.012 0.000 2.309 90 L HA 0.442 4.788 4.340 0.011 0.000 0.261 90 L C -0.168 176.672 176.870 -0.049 0.000 1.021 90 L CA -0.768 54.052 54.840 -0.033 0.000 0.823 90 L CB 2.064 44.091 42.059 -0.053 0.000 1.366 90 L HN 0.042 nan 8.230 nan 0.000 0.423 91 T N -3.250 111.271 114.554 -0.055 0.000 2.918 91 T HA 0.213 4.569 4.350 0.011 0.000 0.286 91 T C 0.384 175.027 174.700 -0.096 0.000 1.026 91 T CA -0.614 61.448 62.100 -0.063 0.000 1.031 91 T CB 2.050 70.893 68.868 -0.042 0.000 1.046 91 T HN 0.696 nan 8.240 nan 0.000 0.479 92 Q N 0.252 119.991 119.800 -0.103 0.000 2.167 92 Q HA -0.174 4.172 4.340 0.011 0.000 0.202 92 Q C 1.628 177.579 176.000 -0.083 0.000 0.970 92 Q CA 1.564 57.289 55.803 -0.131 0.000 0.855 92 Q CB -0.073 28.597 28.738 -0.112 0.000 0.911 92 Q HN 0.849 nan 8.270 nan 0.000 0.438 93 D N 0.055 120.425 120.400 -0.050 0.000 2.144 93 D HA -0.184 4.462 4.640 0.011 0.000 0.200 93 D C 1.650 177.939 176.300 -0.020 0.000 0.978 93 D CA 1.373 55.357 54.000 -0.027 0.000 0.833 93 D CB 0.138 40.926 40.800 -0.019 0.000 0.961 93 D HN 0.558 nan 8.370 nan 0.000 0.470 94 E N 0.542 120.725 120.200 -0.028 0.000 2.150 94 E HA -0.149 4.207 4.350 0.011 0.000 0.193 94 E C 2.475 179.071 176.600 -0.008 0.000 0.985 94 E CA 0.499 56.890 56.400 -0.016 0.000 0.814 94 E CB -0.537 29.153 29.700 -0.017 0.000 0.752 94 E HN 0.287 nan 8.360 nan 0.000 0.466 95 L N 0.918 122.116 121.223 -0.041 0.000 2.046 95 L HA -0.158 4.189 4.340 0.011 0.000 0.208 95 L C 2.550 179.492 176.870 0.120 0.000 1.077 95 L CA 1.701 56.533 54.840 -0.013 0.000 0.747 95 L CB -0.336 41.555 42.059 -0.280 0.000 0.896 95 L HN 0.186 nan 8.230 nan 0.000 0.432 96 E N -0.897 119.349 120.200 0.077 0.000 2.152 96 E HA -0.186 4.170 4.350 0.011 0.000 0.192 96 E C 2.319 178.955 176.600 0.061 0.000 0.983 96 E CA 1.194 57.657 56.400 0.105 0.000 0.818 96 E CB -0.009 29.731 29.700 0.067 0.000 0.758 96 E HN 0.314 nan 8.360 nan 0.000 0.467 97 S N 0.767 116.489 115.700 0.035 0.000 2.368 97 S HA -0.113 4.364 4.470 0.011 0.000 0.225 97 S C 2.010 176.625 174.600 0.026 0.000 1.030 97 S CA 0.812 59.026 58.200 0.022 0.000 0.999 97 S CB -0.113 63.094 63.200 0.012 0.000 0.844 97 S HN 0.160 nan 8.310 nan 0.000 0.459 98 L N 0.960 122.205 121.223 0.036 0.000 2.093 98 L HA 0.054 4.400 4.340 0.011 0.000 0.208 98 L C 2.903 179.793 176.870 0.033 0.000 1.085 98 L CA 1.111 55.972 54.840 0.035 0.000 0.755 98 L CB -0.551 41.534 42.059 0.043 0.000 0.904 98 L HN 0.433 nan 8.230 nan 0.000 0.435 99 A N -0.389 122.466 122.820 0.058 0.000 2.066 99 A HA 0.128 4.454 4.320 0.011 0.000 0.218 99 A C 1.804 179.379 177.584 -0.014 0.000 1.157 99 A CA 0.928 52.973 52.037 0.015 0.000 0.670 99 A CB -0.626 18.393 19.000 0.032 0.000 0.804 99 A HN 0.524 nan 8.150 nan 0.000 0.453 100 G N -2.552 106.250 108.800 0.004 0.000 2.176 100 G HA2 0.254 4.221 3.960 0.011 0.000 0.252 100 G HA3 0.254 4.221 3.960 0.011 0.000 0.252 100 G C 0.813 175.705 174.900 -0.013 0.000 1.024 100 G CA 0.703 45.799 45.100 -0.007 0.000 0.755 100 G HN 2.071 nan 8.290 nan 0.000 0.507 101 G N -1.591 107.207 108.800 -0.003 0.000 2.317 101 G HA2 0.644 4.611 3.960 0.011 0.000 0.293 101 G HA3 0.644 4.611 3.960 0.011 0.000 0.293 101 G C -3.203 171.706 174.900 0.013 0.000 1.287 101 G CA 0.054 45.150 45.100 -0.008 0.000 0.850 101 G HN 0.404 nan 8.290 nan 0.000 0.515 102 P HA 0.436 nan 4.420 nan 0.000 0.268 102 P C -1.078 176.269 177.300 0.078 0.000 1.204 102 P CA 0.003 63.122 63.100 0.033 0.000 0.768 102 P CB 0.480 32.178 31.700 -0.003 0.000 0.842 103 F N 4.898 124.820 119.950 -0.046 0.000 2.710 103 F HA 0.337 4.870 4.527 0.011 0.000 0.345 103 F C -2.488 173.294 175.800 -0.030 0.000 1.362 103 F CA -3.257 54.718 58.000 -0.043 0.000 1.175 103 F CB 0.511 39.482 39.000 -0.049 0.000 1.561 103 F HN 0.113 nan 8.300 nan 0.000 0.593 104 P HA 0.201 nan 4.420 nan 0.000 0.269 104 P C -0.416 177.019 177.300 0.225 0.000 1.209 104 P CA 0.144 63.327 63.100 0.138 0.000 0.776 104 P CB 1.741 33.440 31.700 -0.002 0.000 0.876 105 L N 0.725 122.010 121.223 0.103 0.000 2.299 105 L HA 0.384 4.730 4.340 0.011 0.000 0.268 105 L C 1.057 177.952 176.870 0.042 0.000 1.012 105 L CA -1.068 53.799 54.840 0.045 0.000 0.816 105 L CB 1.052 43.071 42.059 -0.066 0.000 1.355 105 L HN 0.305 nan 8.230 nan 0.000 0.457 106 S N -0.280 115.399 115.700 -0.035 0.000 2.576 106 S HA 0.216 4.693 4.470 0.011 0.000 0.272 106 S C 0.063 174.624 174.600 -0.066 0.000 1.352 106 S CA -0.498 57.664 58.200 -0.064 0.000 1.021 106 S CB 0.389 63.493 63.200 -0.159 0.000 0.887 106 S HN 0.373 nan 8.310 nan 0.000 0.542 107 R N 1.348 121.810 120.500 -0.064 0.000 2.615 107 R HA 0.265 4.611 4.340 0.011 0.000 0.270 107 R C -2.445 173.800 176.300 -0.090 0.000 1.081 107 R CA -1.477 54.588 56.100 -0.058 0.000 1.154 107 R CB -0.386 29.891 30.300 -0.038 0.000 1.063 107 R HN 0.364 nan 8.270 nan 0.000 0.519 108 P HA -0.062 nan 4.420 nan 0.000 0.268 108 P C -0.431 176.843 177.300 -0.043 0.000 1.208 108 P CA 0.099 63.168 63.100 -0.050 0.000 0.777 108 P CB 0.642 32.331 31.700 -0.019 0.000 0.875 109 S N 1.457 117.145 115.700 -0.019 0.000 2.562 109 S HA 0.009 4.485 4.470 0.011 0.000 0.281 109 S C 0.995 175.665 174.600 0.117 0.000 1.333 109 S CA -0.169 58.076 58.200 0.074 0.000 1.052 109 S CB -0.050 63.282 63.200 0.220 0.000 0.884 109 S HN 0.290 nan 8.310 nan 0.000 0.506 110 E N 2.024 122.316 120.200 0.153 0.000 2.474 110 E HA 0.143 4.500 4.350 0.011 0.000 0.195 110 E C 0.075 176.757 176.600 0.137 0.000 1.039 110 E CA 0.112 56.584 56.400 0.120 0.000 0.881 110 E CB 0.519 30.280 29.700 0.102 0.000 0.970 110 E HN 0.400 nan 8.360 nan 0.000 0.486 111 S N 0.480 116.305 115.700 0.207 0.000 2.540 111 S HA 0.170 4.647 4.470 0.011 0.000 0.275 111 S C 0.345 175.024 174.600 0.131 0.000 1.123 111 S CA -0.674 57.609 58.200 0.139 0.000 0.907 111 S CB 1.413 64.685 63.200 0.120 0.000 1.081 111 S HN 0.139 nan 8.310 nan 0.000 0.476 112 E N 2.563 122.762 120.200 -0.001 0.000 2.502 112 E HA 0.437 4.793 4.350 0.011 0.000 0.194 112 E C 0.976 177.383 176.600 -0.322 0.000 1.062 112 E CA 0.144 56.527 56.400 -0.029 0.000 0.867 112 E CB -0.330 29.368 29.700 -0.004 0.000 0.888 112 E HN 1.122 nan 8.360 nan 0.000 0.510 113 G N 1.434 109.785 108.800 -0.749 0.000 2.698 113 G HA2 -0.263 3.704 3.960 0.011 0.000 0.225 113 G HA3 -0.263 3.704 3.960 0.011 0.000 0.225 113 G C -0.774 173.930 174.900 -0.327 0.000 1.345 113 G CA -0.326 44.188 45.100 -0.978 0.000 0.871 113 G HN 0.559 nan 8.290 nan 0.000 0.540 114 R N -1.030 119.370 120.500 -0.166 0.000 2.739 114 R HA 0.762 5.108 4.340 0.011 0.000 0.271 114 R C -3.111 173.243 176.300 0.090 0.000 1.010 114 R CA -1.839 54.257 56.100 -0.007 0.000 0.897 114 R CB 2.198 32.528 30.300 0.050 0.000 1.236 114 R HN 0.529 nan 8.270 nan 0.000 0.466 115 P HA 0.103 nan 4.420 nan 0.000 0.274 115 P C -0.435 176.885 177.300 0.033 0.000 1.246 115 P CA -0.401 62.738 63.100 0.066 0.000 0.795 115 P CB 0.517 32.221 31.700 0.006 0.000 1.006 116 A N 2.340 125.126 122.820 -0.058 0.000 2.567 116 A HA 0.238 4.565 4.320 0.011 0.000 0.240 116 A C -1.936 175.390 177.584 -0.431 0.000 1.053 116 A CA -0.582 51.154 52.037 -0.501 0.000 0.755 116 A CB -1.746 17.096 19.000 -0.262 0.000 0.978 116 A HN 0.403 nan 8.150 nan 0.000 0.507 117 P HA 0.110 nan 4.420 nan 0.000 0.266 117 P C 0.867 178.057 177.300 -0.184 0.000 1.195 117 P CA -0.272 62.656 63.100 -0.287 0.000 0.768 117 P CB 0.625 32.170 31.700 -0.259 0.000 0.838 118 V N 1.829 121.680 119.914 -0.105 0.000 2.591 118 V HA -0.076 4.051 4.120 0.011 0.000 0.249 118 V C 0.798 176.854 176.094 -0.063 0.000 1.053 118 V CA 1.640 63.896 62.300 -0.074 0.000 1.068 118 V CB -0.615 31.179 31.823 -0.047 0.000 0.689 118 V HN 0.558 nan 8.190 nan 0.000 0.462 119 E N 0.726 120.893 120.200 -0.056 0.000 2.155 119 E HA 0.502 4.859 4.350 0.011 0.000 0.264 119 E C -0.368 176.208 176.600 -0.041 0.000 0.886 119 E CA -0.094 56.279 56.400 -0.045 0.000 0.752 119 E CB 1.848 31.531 29.700 -0.028 0.000 1.133 119 E HN 0.510 nan 8.360 nan 0.000 0.414 120 T N -0.558 113.963 114.554 -0.055 0.000 2.804 120 T HA 0.564 4.920 4.350 0.011 0.000 0.290 120 T C -0.207 174.407 174.700 -0.144 0.000 1.099 120 T CA -0.713 61.356 62.100 -0.051 0.000 1.011 120 T CB 1.933 70.788 68.868 -0.020 0.000 1.291 120 T HN 0.133 nan 8.240 nan 0.000 0.523 121 T N 1.533 115.904 114.554 -0.305 0.000 2.841 121 T HA 0.561 4.918 4.350 0.011 0.000 0.283 121 T C -0.447 173.747 174.700 -0.843 0.000 1.000 121 T CA -0.551 61.172 62.100 -0.627 0.000 0.977 121 T CB 1.538 69.875 68.868 -0.886 0.000 0.979 121 T HN 0.769 nan 8.240 nan 0.000 0.446 122 T N 4.089 118.336 114.554 -0.512 0.000 2.752 122 T HA 0.407 4.764 4.350 0.011 0.000 0.295 122 T C -0.332 174.111 174.700 -0.429 0.000 0.923 122 T CA 0.009 61.925 62.100 -0.307 0.000 1.112 122 T CB -0.405 68.397 68.868 -0.111 0.000 0.884 122 T HN 0.267 nan 8.240 nan 0.000 0.525 123 F N 1.751 121.705 119.950 0.007 0.000 2.450 123 F HA 0.533 5.065 4.527 0.009 0.000 0.328 123 F C 0.958 176.805 175.800 0.078 0.000 1.068 123 F CA -1.149 56.797 58.000 -0.090 0.000 1.007 123 F CB 0.975 39.716 39.000 -0.432 0.000 1.251 123 F HN 0.300 nan 8.300 nan 0.000 0.492 124 E N 0.310 120.642 120.200 0.219 0.000 2.244 124 E HA 0.367 4.723 4.350 0.011 0.000 0.266 124 E C -0.892 175.781 176.600 0.121 0.000 0.914 124 E CA -0.948 55.536 56.400 0.141 0.000 0.794 124 E CB 2.382 32.126 29.700 0.074 0.000 1.210 124 E HN 0.216 nan 8.360 nan 0.000 0.414 125 V N 1.527 121.493 119.914 0.087 0.000 2.644 125 V HA 0.153 4.280 4.120 0.011 0.000 0.305 125 V C 1.523 177.643 176.094 0.043 0.000 1.053 125 V CA 2.058 64.396 62.300 0.063 0.000 1.186 125 V CB 0.080 31.929 31.823 0.043 0.000 0.895 125 V HN 1.039 nan 8.190 nan 0.000 0.490 126 G N 3.180 111.997 108.800 0.030 0.000 2.217 126 G HA2 -0.266 3.701 3.960 0.011 0.000 0.246 126 G HA3 -0.266 3.701 3.960 0.011 0.000 0.246 126 G C 0.330 175.231 174.900 0.001 0.000 0.990 126 G CA 0.370 45.478 45.100 0.012 0.000 0.627 126 G HN 0.787 nan 8.290 nan 0.000 0.522 127 Q N 0.846 120.652 119.800 0.010 0.000 2.352 127 Q HA 0.496 4.843 4.340 0.011 0.000 0.260 127 Q C 0.455 176.419 176.000 -0.060 0.000 0.976 127 Q CA -0.398 55.407 55.803 0.002 0.000 0.881 127 Q CB 0.365 29.138 28.738 0.059 0.000 1.235 127 Q HN 0.491 nan 8.270 nan 0.000 0.419 128 R N 1.857 122.322 120.500 -0.058 0.000 2.308 128 R HA 0.334 4.681 4.340 0.011 0.000 0.305 128 R C -0.584 175.628 176.300 -0.148 0.000 1.053 128 R CA -0.373 55.667 56.100 -0.099 0.000 0.957 128 R CB 0.875 31.140 30.300 -0.058 0.000 1.022 128 R HN 0.494 nan 8.270 nan 0.000 0.461 129 V N -0.121 119.654 119.914 -0.231 0.000 2.962 129 V HA 0.630 4.757 4.120 0.011 0.000 0.313 129 V C -0.588 175.398 176.094 -0.180 0.000 1.099 129 V CA -1.249 60.862 62.300 -0.314 0.000 0.971 129 V CB 2.145 33.574 31.823 -0.657 0.000 1.028 129 V HN 0.760 nan 8.190 nan 0.000 0.430 130 R N 1.563 121.990 120.500 -0.122 0.000 2.589 130 R HA 0.767 5.113 4.340 0.011 0.000 0.293 130 R C -1.262 175.035 176.300 -0.005 0.000 0.963 130 R CA -0.627 55.461 56.100 -0.020 0.000 0.905 130 R CB 2.131 32.431 30.300 0.000 0.000 1.144 130 R HN 0.773 nan 8.270 nan 0.000 0.459 131 V N 5.012 124.960 119.914 0.058 0.000 2.508 131 V HA 0.182 4.309 4.120 0.011 0.000 0.281 131 V C 0.652 176.755 176.094 0.015 0.000 1.041 131 V CA -0.221 62.108 62.300 0.049 0.000 1.016 131 V CB 0.802 32.645 31.823 0.032 0.000 0.984 131 V HN 0.770 nan 8.190 nan 0.000 0.478 132 R N 2.607 123.132 120.500 0.042 0.000 2.585 132 R HA 0.016 4.362 4.340 0.011 0.000 0.275 132 R C 0.093 176.378 176.300 -0.025 0.000 1.018 132 R CA -0.141 55.980 56.100 0.035 0.000 1.072 132 R CB 0.138 30.490 30.300 0.086 0.000 0.953 132 R HN 0.692 nan 8.270 nan 0.000 0.419 133 D N 3.338 123.730 120.400 -0.013 0.000 2.619 133 D HA 0.035 4.682 4.640 0.011 0.000 0.224 133 D C -0.689 175.605 176.300 -0.010 0.000 1.133 133 D CA 0.157 54.137 54.000 -0.034 0.000 1.017 133 D CB 0.046 40.861 40.800 0.024 0.000 1.077 133 D HN 0.364 nan 8.370 nan 0.000 0.503 134 E N 1.214 121.345 120.200 -0.116 0.000 2.288 134 E HA 0.330 4.687 4.350 0.011 0.000 0.268 134 E C -1.061 175.388 176.600 -0.252 0.000 0.885 134 E CA -0.952 55.422 56.400 -0.044 0.000 0.767 134 E CB 1.712 31.417 29.700 0.008 0.000 1.220 134 E HN 0.220 nan 8.360 nan 0.000 0.427 135 Y N 0.484 120.775 120.300 -0.016 0.000 2.341 135 Y HA 0.381 4.936 4.550 0.007 0.000 0.338 135 Y C -0.528 175.362 175.900 -0.017 0.000 0.965 135 Y CA -0.757 57.328 58.100 -0.026 0.000 1.108 135 Y CB 1.669 40.118 38.460 -0.017 0.000 1.180 135 Y HN 0.181 nan 8.280 nan 0.000 0.458 136 V N 6.354 126.298 119.914 0.049 0.000 2.376 136 V HA 0.258 4.385 4.120 0.011 0.000 0.287 136 V C -1.746 174.378 176.094 0.049 0.000 1.015 136 V CA -1.470 60.845 62.300 0.025 0.000 0.834 136 V CB 1.855 33.652 31.823 -0.044 0.000 1.001 136 V HN 0.660 nan 8.190 nan 0.000 0.428 137 P HA 0.049 nan 4.420 nan 0.000 0.222 137 P C 0.837 178.227 177.300 0.149 0.000 1.153 137 P CA 0.748 63.911 63.100 0.105 0.000 0.798 137 P CB 0.627 32.383 31.700 0.094 0.000 0.796 138 G N -0.601 108.256 108.800 0.094 0.000 2.531 138 G HA2 0.104 4.071 3.960 0.011 0.000 0.253 138 G HA3 0.104 4.071 3.960 0.011 0.000 0.253 138 G C -0.781 174.117 174.900 -0.003 0.000 1.439 138 G CA -0.243 44.930 45.100 0.122 0.000 1.056 138 G HN 0.170 nan 8.290 nan 0.000 0.555 139 H N -0.895 117.952 119.070 -0.371 0.000 2.815 139 H HA 0.508 5.071 4.556 0.012 0.000 0.350 139 H C -0.350 174.870 175.328 -0.180 0.000 1.080 139 H CA 0.202 56.041 56.048 -0.348 0.000 1.433 139 H CB 0.477 29.912 29.762 -0.545 0.000 1.432 139 H HN 0.342 nan 8.280 nan 0.000 0.592 140 I N 4.263 124.483 120.570 -0.583 0.000 2.775 140 I HA 0.268 4.445 4.170 0.011 0.000 0.295 140 I C -0.743 175.044 176.117 -0.550 0.000 1.287 140 I CA -0.965 60.009 61.300 -0.543 0.000 1.029 140 I CB 1.381 39.137 38.000 -0.406 0.000 1.282 140 I HN 0.544 nan 8.210 nan 0.000 0.426 141 R N 6.888 127.167 120.500 -0.367 0.000 3.179 141 R HA 0.367 4.713 4.340 0.011 0.000 0.317 141 R C -0.653 175.582 176.300 -0.108 0.000 1.331 141 R CA -0.157 55.873 56.100 -0.117 0.000 1.184 141 R CB 0.081 30.454 30.300 0.123 0.000 1.408 141 R HN 0.474 nan 8.270 nan 0.000 0.598 142 M N 2.552 121.915 119.600 -0.396 0.000 2.046 142 M HA 0.372 4.859 4.480 0.011 0.000 0.309 142 M C -2.661 173.421 176.300 -0.363 0.000 0.935 142 M CA -2.001 53.037 55.300 -0.437 0.000 0.915 142 M CB 2.025 34.176 32.600 -0.748 0.000 1.474 142 M HN -0.127 nan 8.290 nan 0.000 0.415 143 P HA 0.217 nan 4.420 nan 0.000 0.275 143 P C 0.161 177.154 177.300 -0.511 0.000 1.227 143 P CA -0.047 62.819 63.100 -0.391 0.000 0.781 143 P CB 0.515 31.947 31.700 -0.447 0.000 0.906 144 A N 3.201 125.839 122.820 -0.303 0.000 2.070 144 A HA -0.211 4.116 4.320 0.011 0.000 0.220 144 A C 1.834 179.268 177.584 -0.249 0.000 1.159 144 A CA 1.365 53.245 52.037 -0.260 0.000 0.656 144 A CB -1.663 17.256 19.000 -0.134 0.000 0.800 144 A HN 0.719 nan 8.150 nan 0.000 0.453 145 Y N -0.729 119.470 120.300 -0.168 0.000 2.465 145 Y HA -0.201 4.354 4.550 0.009 0.000 0.289 145 Y C 2.071 177.735 175.900 -0.394 0.000 1.150 145 Y CA 0.676 58.630 58.100 -0.244 0.000 1.293 145 Y CB -1.600 36.737 38.460 -0.205 0.000 0.977 145 Y HN 0.433 nan 8.280 nan 0.000 0.556 146 C N 0.401 119.282 119.300 -0.698 0.000 2.906 146 C HA 0.392 4.859 4.460 0.011 0.000 0.274 146 C C 1.276 176.012 174.990 -0.424 0.000 1.257 146 C CA -0.903 57.700 59.018 -0.692 0.000 1.695 146 C CB -1.495 25.660 27.740 -0.975 0.000 1.958 146 C HN 0.434 nan 8.230 nan 0.000 0.619 147 R N 1.332 121.624 120.500 -0.348 0.000 2.502 147 R HA 0.385 4.732 4.340 0.011 0.000 0.292 147 R C 1.483 177.679 176.300 -0.173 0.000 0.998 147 R CA 1.527 57.466 56.100 -0.267 0.000 1.056 147 R CB -0.119 29.985 30.300 -0.326 0.000 0.939 147 R HN 0.995 nan 8.270 nan 0.000 0.411 148 G N 3.473 112.207 108.800 -0.109 0.000 2.184 148 G HA2 -0.264 3.703 3.960 0.011 0.000 0.264 148 G HA3 -0.264 3.703 3.960 0.011 0.000 0.264 148 G C -0.034 174.853 174.900 -0.021 0.000 0.975 148 G CA 0.152 45.222 45.100 -0.049 0.000 0.642 148 G HN 0.533 nan 8.290 nan 0.000 0.536 149 R N -0.144 120.339 120.500 -0.027 0.000 2.532 149 R HA 0.665 5.012 4.340 0.011 0.000 0.272 149 R C 0.510 176.957 176.300 0.244 0.000 1.032 149 R CA -0.106 56.021 56.100 0.044 0.000 1.089 149 R CB 1.343 31.573 30.300 -0.117 0.000 1.098 149 R HN 0.757 nan 8.270 nan 0.000 0.526 150 V N -1.630 118.433 119.914 0.248 0.000 2.513 150 V HA 0.967 5.094 4.120 0.011 0.000 0.299 150 V C 0.279 176.419 176.094 0.076 0.000 1.035 150 V CA -0.522 61.866 62.300 0.147 0.000 0.889 150 V CB 1.490 33.340 31.823 0.045 0.000 0.988 150 V HN 0.841 nan 8.190 nan 0.000 0.440 151 G N 2.513 111.156 108.800 -0.262 0.000 2.827 151 G HA2 0.796 4.763 3.960 0.011 0.000 0.296 151 G HA3 0.796 4.763 3.960 0.011 0.000 0.296 151 G C -0.630 174.045 174.900 -0.374 0.000 1.362 151 G CA -0.092 44.682 45.100 -0.544 0.000 0.809 151 G HN 1.267 nan 8.290 nan 0.000 0.522 152 T N -1.271 113.086 114.554 -0.328 0.000 2.863 152 T HA 0.608 4.965 4.350 0.011 0.000 0.285 152 T C -0.194 174.413 174.700 -0.154 0.000 1.009 152 T CA -0.718 61.270 62.100 -0.188 0.000 0.989 152 T CB 1.638 70.444 68.868 -0.103 0.000 1.004 152 T HN 0.377 nan 8.240 nan 0.000 0.455 153 I N 3.231 123.743 120.570 -0.098 0.000 2.517 153 I HA 0.144 4.321 4.170 0.011 0.000 0.285 153 I C 0.960 177.107 176.117 0.050 0.000 1.106 153 I CA 0.072 61.369 61.300 -0.005 0.000 1.402 153 I CB 0.653 38.679 38.000 0.043 0.000 1.399 153 I HN 0.849 nan 8.210 nan 0.000 0.535 154 S N 4.439 120.201 115.700 0.103 0.000 2.511 154 S HA 0.072 4.549 4.470 0.011 0.000 0.214 154 S C 0.176 174.873 174.600 0.162 0.000 0.997 154 S CA 0.156 58.429 58.200 0.121 0.000 0.908 154 S CB 0.008 63.290 63.200 0.136 0.000 0.803 154 S HN 0.795 nan 8.310 nan 0.000 0.504 155 H N 0.789 119.856 119.070 -0.005 0.000 3.123 155 H HA 0.491 5.053 4.556 0.011 0.000 0.346 155 H C -1.012 174.221 175.328 -0.159 0.000 1.138 155 H CA -0.591 55.355 56.048 -0.170 0.000 1.273 155 H CB 1.018 30.465 29.762 -0.525 0.000 1.926 155 H HN 0.014 nan 8.280 nan 0.000 0.524 156 R N 3.430 123.593 120.500 -0.562 0.000 2.387 156 R HA 0.387 4.734 4.340 0.011 0.000 0.314 156 R C -0.494 175.314 176.300 -0.820 0.000 0.958 156 R CA -0.370 55.352 56.100 -0.630 0.000 0.846 156 R CB 0.913 31.006 30.300 -0.345 0.000 1.147 156 R HN 0.823 nan 8.270 nan 0.000 0.447 157 T N 0.602 114.829 114.554 -0.544 0.000 2.900 157 T HA -0.002 4.354 4.350 0.011 0.000 0.307 157 T C 1.248 175.800 174.700 -0.246 0.000 1.065 157 T CA -0.029 61.937 62.100 -0.224 0.000 1.105 157 T CB 1.241 70.208 68.868 0.166 0.000 0.979 157 T HN 0.723 nan 8.240 nan 0.000 0.544 158 T N -1.786 112.686 114.554 -0.137 0.000 3.107 158 T HA 0.230 4.587 4.350 0.011 0.000 0.249 158 T C 0.265 174.844 174.700 -0.201 0.000 1.096 158 T CA -0.309 61.701 62.100 -0.150 0.000 1.012 158 T CB 0.001 68.819 68.868 -0.083 0.000 0.977 158 T HN 0.638 nan 8.240 nan 0.000 0.527 159 E N 0.935 120.940 120.200 -0.324 0.000 2.339 159 E HA 0.633 4.990 4.350 0.011 0.000 0.262 159 E C -0.828 175.221 176.600 -0.919 0.000 0.934 159 E CA -0.785 55.238 56.400 -0.628 0.000 0.802 159 E CB 2.128 31.352 29.700 -0.794 0.000 1.275 159 E HN 0.313 nan 8.360 nan 0.000 0.427 160 K N 0.433 120.245 120.400 -0.981 0.000 2.435 160 K HA 0.569 4.896 4.320 0.011 0.000 0.251 160 K C -0.805 175.411 176.600 -0.641 0.000 0.954 160 K CA -0.838 55.083 56.287 -0.610 0.000 0.820 160 K CB 2.268 34.630 32.500 -0.229 0.000 1.292 160 K HN 0.350 nan 8.250 nan 0.000 0.436 161 W N 0.954 122.357 121.300 0.172 0.000 3.029 161 W HA 0.290 4.956 4.660 0.010 0.000 0.339 161 W C -2.565 174.155 176.519 0.335 0.000 1.198 161 W CA -2.093 55.404 57.345 0.253 0.000 1.148 161 W CB 1.144 30.797 29.460 0.321 0.000 1.451 161 W HN 0.283 nan 8.180 nan 0.000 0.564 162 P HA -0.042 nan 4.420 nan 0.000 0.266 162 P C -0.410 177.024 177.300 0.224 0.000 1.195 162 P CA 0.229 63.511 63.100 0.305 0.000 0.768 162 P CB 0.324 32.158 31.700 0.222 0.000 0.838 163 F N 6.233 126.147 119.950 -0.059 0.000 2.541 163 F HA 0.132 4.665 4.527 0.009 0.000 0.378 163 F C -1.454 174.158 175.800 -0.313 0.000 1.068 163 F CA -1.830 55.954 58.000 -0.361 0.000 1.199 163 F CB 0.083 38.979 39.000 -0.174 0.000 1.091 163 F HN 0.349 nan 8.300 nan 0.000 0.555 164 P HA -0.159 nan 4.420 nan 0.000 0.218 164 P C 0.791 177.962 177.300 -0.216 0.000 1.148 164 P CA 1.501 64.374 63.100 -0.378 0.000 0.822 164 P CB 0.197 31.636 31.700 -0.435 0.000 0.784 165 D N -1.230 118.835 120.400 -0.558 0.000 2.310 165 D HA -0.060 4.586 4.640 0.011 0.000 0.212 165 D C 1.727 178.023 176.300 -0.006 0.000 0.965 165 D CA 1.118 54.965 54.000 -0.255 0.000 0.879 165 D CB -0.478 40.138 40.800 -0.307 0.000 0.921 165 D HN 0.164 nan 8.370 nan 0.000 0.510 166 A N 0.102 122.965 122.820 0.071 0.000 1.938 166 A HA 0.128 4.455 4.320 0.011 0.000 0.207 166 A C 1.919 179.584 177.584 0.135 0.000 1.292 166 A CA -0.057 52.057 52.037 0.128 0.000 0.700 166 A CB -0.456 18.656 19.000 0.187 0.000 0.947 166 A HN 0.137 nan 8.150 nan 0.000 0.476 167 I N 0.978 121.615 120.570 0.111 0.000 2.493 167 I HA -0.043 4.134 4.170 0.011 0.000 0.254 167 I C 2.068 178.238 176.117 0.089 0.000 1.160 167 I CA 1.302 62.666 61.300 0.107 0.000 1.445 167 I CB -0.411 37.654 38.000 0.108 0.000 1.086 167 I HN 0.225 nan 8.210 nan 0.000 0.433 168 G N -0.946 107.901 108.800 0.077 0.000 2.625 168 G HA2 -0.177 3.790 3.960 0.011 0.000 0.214 168 G HA3 -0.177 3.790 3.960 0.011 0.000 0.214 168 G C 1.314 176.108 174.900 -0.175 0.000 1.132 168 G CA 0.500 45.556 45.100 -0.074 0.000 0.782 168 G HN 0.572 nan 8.290 nan 0.000 0.538 169 H N -0.719 118.329 119.070 -0.036 0.000 2.672 169 H HA 0.225 4.788 4.556 0.011 0.000 0.277 169 H C 1.896 177.254 175.328 0.051 0.000 1.074 169 H CA 0.193 56.250 56.048 0.014 0.000 1.173 169 H CB 0.846 30.595 29.762 -0.021 0.000 1.558 169 H HN 0.370 nan 8.280 nan 0.000 0.539 170 G N 2.220 111.104 108.800 0.140 0.000 2.160 170 G HA2 -0.316 3.650 3.960 0.011 0.000 0.251 170 G HA3 -0.316 3.650 3.960 0.011 0.000 0.251 170 G C 0.310 175.277 174.900 0.112 0.000 1.008 170 G CA 0.052 45.223 45.100 0.120 0.000 0.724 170 G HN 0.318 nan 8.290 nan 0.000 0.514 171 R N -0.288 120.283 120.500 0.119 0.000 2.637 171 R HA 0.319 4.665 4.340 0.011 0.000 0.269 171 R C 1.646 177.994 176.300 0.080 0.000 1.089 171 R CA 0.233 56.388 56.100 0.092 0.000 1.177 171 R CB 0.179 30.529 30.300 0.083 0.000 1.091 171 R HN 0.575 nan 8.270 nan 0.000 0.540 172 N N 0.032 118.770 118.700 0.064 0.000 2.336 172 N HA -0.068 4.679 4.740 0.011 0.000 0.189 172 N C -0.601 174.940 175.510 0.053 0.000 1.113 172 N CA 0.026 53.110 53.050 0.056 0.000 0.858 172 N CB 0.316 38.829 38.487 0.044 0.000 0.970 172 N HN 0.518 nan 8.380 nan 0.000 0.471 173 D N -0.125 120.310 120.400 0.058 0.000 2.788 173 D HA 0.228 4.874 4.640 0.011 0.000 0.289 173 D C 0.866 177.207 176.300 0.069 0.000 1.340 173 D CA -0.698 53.332 54.000 0.050 0.000 0.831 173 D CB 0.479 41.299 40.800 0.033 0.000 1.103 173 D HN 0.225 nan 8.370 nan 0.000 0.476 174 A N 0.284 123.161 122.820 0.096 0.000 2.119 174 A HA 0.498 4.825 4.320 0.011 0.000 0.216 174 A C 1.704 179.363 177.584 0.125 0.000 1.152 174 A CA 0.643 52.765 52.037 0.142 0.000 0.708 174 A CB -0.769 18.321 19.000 0.150 0.000 0.805 174 A HN 0.622 nan 8.150 nan 0.000 0.460 175 G N -0.539 108.309 108.800 0.080 0.000 2.574 175 G HA2 -0.231 3.736 3.960 0.011 0.000 0.282 175 G HA3 -0.231 3.736 3.960 0.011 0.000 0.282 175 G C -0.250 174.710 174.900 0.100 0.000 1.257 175 G CA 0.393 45.529 45.100 0.061 0.000 0.956 175 G HN 0.659 nan 8.290 nan 0.000 0.560 176 E N 0.122 120.378 120.200 0.093 0.000 2.352 176 E HA 0.521 4.877 4.350 0.011 0.000 0.280 176 E C -1.005 175.680 176.600 0.142 0.000 0.930 176 E CA -0.498 55.985 56.400 0.138 0.000 0.765 176 E CB 2.299 32.033 29.700 0.057 0.000 1.219 176 E HN 0.579 nan 8.360 nan 0.000 0.434 177 E N 1.867 122.223 120.200 0.260 0.000 2.383 177 E HA 0.393 4.749 4.350 0.011 0.000 0.275 177 E C -2.634 174.082 176.600 0.194 0.000 0.918 177 E CA -2.052 54.491 56.400 0.239 0.000 0.764 177 E CB 3.071 33.020 29.700 0.415 0.000 1.252 177 E HN 0.200 nan 8.360 nan 0.000 0.449 178 P HA 0.085 nan 4.420 nan 0.000 0.278 178 P C -0.514 176.701 177.300 -0.142 0.000 1.266 178 P CA -0.253 62.803 63.100 -0.074 0.000 0.807 178 P CB 0.910 32.461 31.700 -0.248 0.000 1.094 179 T N -2.356 112.063 114.554 -0.225 0.000 2.940 179 T HA 0.641 4.998 4.350 0.011 0.000 0.288 179 T C -1.205 173.287 174.700 -0.347 0.000 1.045 179 T CA -0.533 61.408 62.100 -0.265 0.000 1.018 179 T CB 0.783 69.412 68.868 -0.399 0.000 1.151 179 T HN 0.270 nan 8.240 nan 0.000 0.529 180 Y N -0.518 119.834 120.300 0.087 0.000 2.406 180 Y HA 0.367 4.926 4.550 0.016 0.000 0.340 180 Y C 0.408 176.448 175.900 0.234 0.000 0.975 180 Y CA -0.982 57.186 58.100 0.113 0.000 1.056 180 Y CB 1.571 40.073 38.460 0.070 0.000 1.210 180 Y HN 0.754 nan 8.280 nan 0.000 0.448 181 H N 2.726 121.928 119.070 0.221 0.000 2.944 181 H HA 0.343 4.905 4.556 0.010 0.000 0.278 181 H C -0.764 174.621 175.328 0.094 0.000 1.083 181 H CA -0.532 55.605 56.048 0.149 0.000 1.479 181 H CB 0.625 30.467 29.762 0.133 0.000 1.486 181 H HN 0.268 nan 8.280 nan 0.000 0.493 182 V N 5.147 125.151 119.914 0.149 0.000 2.357 182 V HA 0.101 4.228 4.120 0.011 0.000 0.284 182 V C 0.218 176.166 176.094 -0.244 0.000 1.018 182 V CA -0.808 61.417 62.300 -0.124 0.000 0.841 182 V CB 1.385 33.063 31.823 -0.241 0.000 0.991 182 V HN 0.658 nan 8.190 nan 0.000 0.437 183 K N 4.758 124.996 120.400 -0.270 0.000 2.248 183 K HA 0.533 4.860 4.320 0.011 0.000 0.281 183 K C -1.354 175.047 176.600 -0.330 0.000 1.054 183 K CA -0.323 55.866 56.287 -0.163 0.000 0.903 183 K CB 0.522 32.991 32.500 -0.052 0.000 1.077 183 K HN 0.469 nan 8.250 nan 0.000 0.474 184 F N 2.294 122.268 119.950 0.040 0.000 2.450 184 F HA 0.421 4.951 4.527 0.005 0.000 0.332 184 F C 0.643 176.456 175.800 0.023 0.000 1.093 184 F CA -0.920 57.094 58.000 0.022 0.000 1.003 184 F CB 1.601 40.616 39.000 0.024 0.000 1.151 184 F HN 0.515 nan 8.300 nan 0.000 0.474 185 A N 1.622 124.550 122.820 0.179 0.000 2.462 185 A HA 0.465 4.792 4.320 0.011 0.000 0.243 185 A C 1.262 178.922 177.584 0.128 0.000 1.076 185 A CA 0.217 52.327 52.037 0.122 0.000 0.773 185 A CB 0.023 19.073 19.000 0.082 0.000 1.010 185 A HN 1.070 nan 8.150 nan 0.000 0.493 186 A N 1.721 124.611 122.820 0.117 0.000 1.948 186 A HA -0.156 4.171 4.320 0.011 0.000 0.220 186 A C 1.680 179.336 177.584 0.120 0.000 1.177 186 A CA 2.227 54.350 52.037 0.144 0.000 0.636 186 A CB -0.557 18.534 19.000 0.151 0.000 0.815 186 A HN 0.859 nan 8.150 nan 0.000 0.449 187 E N -0.434 119.820 120.200 0.090 0.000 2.204 187 E HA -0.129 4.227 4.350 0.011 0.000 0.194 187 E C 1.828 178.447 176.600 0.032 0.000 0.989 187 E CA 1.200 57.642 56.400 0.070 0.000 0.824 187 E CB -0.216 29.519 29.700 0.058 0.000 0.756 187 E HN 0.751 nan 8.360 nan 0.000 0.477 188 E N 0.418 120.635 120.200 0.029 0.000 2.153 188 E HA -0.109 4.247 4.350 0.011 0.000 0.194 188 E C 1.498 178.037 176.600 -0.101 0.000 0.988 188 E CA 0.995 57.401 56.400 0.011 0.000 0.811 188 E CB -0.050 29.709 29.700 0.098 0.000 0.746 188 E HN 0.314 nan 8.360 nan 0.000 0.466 189 L N -1.520 119.562 121.223 -0.236 0.000 2.298 189 L HA 0.140 4.486 4.340 0.011 0.000 0.209 189 L C 0.762 177.148 176.870 -0.807 0.000 1.084 189 L CA 0.341 54.803 54.840 -0.630 0.000 0.816 189 L CB 0.122 41.591 42.059 -0.984 0.000 0.967 189 L HN 0.069 nan 8.230 nan 0.000 0.460 190 F N -0.640 119.302 119.950 -0.013 0.000 2.880 190 F HA 0.455 4.991 4.527 0.016 0.000 0.328 190 F C 1.380 177.177 175.800 -0.006 0.000 1.146 190 F CA -0.094 57.895 58.000 -0.018 0.000 1.135 190 F CB -0.114 38.862 39.000 -0.040 0.000 1.151 190 F HN 0.048 nan 8.300 nan 0.000 0.523 191 G N 1.600 110.464 108.800 0.108 0.000 2.574 191 G HA2 -0.391 3.576 3.960 0.011 0.000 0.286 191 G HA3 -0.391 3.576 3.960 0.011 0.000 0.286 191 G C 1.280 176.234 174.900 0.089 0.000 1.212 191 G CA 0.717 45.864 45.100 0.079 0.000 0.979 191 G HN 0.611 nan 8.290 nan 0.000 0.557 192 S N -0.327 115.413 115.700 0.067 0.000 2.561 192 S HA 0.178 4.655 4.470 0.011 0.000 0.225 192 S C 0.933 175.564 174.600 0.052 0.000 0.977 192 S CA 1.526 59.758 58.200 0.053 0.000 0.926 192 S CB 0.313 63.534 63.200 0.036 0.000 0.769 192 S HN 0.757 nan 8.310 nan 0.000 0.533 193 D N 1.612 122.054 120.400 0.070 0.000 2.767 193 D HA 0.417 5.064 4.640 0.011 0.000 0.241 193 D C -0.513 175.785 176.300 -0.004 0.000 1.187 193 D CA 0.122 54.141 54.000 0.031 0.000 0.999 193 D CB 0.096 40.917 40.800 0.034 0.000 1.042 193 D HN 0.295 nan 8.370 nan 0.000 0.510 194 T N 0.039 114.592 114.554 -0.002 0.000 2.886 194 T HA 0.261 4.618 4.350 0.011 0.000 0.330 194 T C -1.011 173.680 174.700 -0.015 0.000 1.488 194 T CA -0.713 61.364 62.100 -0.039 0.000 1.054 194 T CB 1.130 70.042 68.868 0.072 0.000 1.348 194 T HN 0.094 nan 8.240 nan 0.000 0.489 195 D N 0.838 121.217 120.400 -0.034 0.000 2.501 195 D HA 0.318 4.964 4.640 0.011 0.000 0.224 195 D C 0.920 177.219 176.300 -0.002 0.000 1.202 195 D CA -0.164 53.827 54.000 -0.014 0.000 0.829 195 D CB 0.186 40.972 40.800 -0.024 0.000 1.023 195 D HN 0.662 nan 8.370 nan 0.000 0.499 196 G N -1.038 107.769 108.800 0.012 0.000 2.532 196 G HA2 0.516 4.482 3.960 0.011 0.000 0.291 196 G HA3 0.516 4.482 3.960 0.011 0.000 0.291 196 G C 0.607 175.534 174.900 0.044 0.000 1.349 196 G CA -0.405 44.710 45.100 0.026 0.000 1.038 196 G HN 0.184 nan 8.290 nan 0.000 0.518 197 G N -0.982 107.847 108.800 0.049 0.000 2.797 197 G HA2 0.432 4.399 3.960 0.011 0.000 0.211 197 G HA3 0.432 4.399 3.960 0.011 0.000 0.211 197 G C 0.498 175.440 174.900 0.070 0.000 1.236 197 G CA 1.086 46.217 45.100 0.051 0.000 0.833 197 G HN 1.364 nan 8.290 nan 0.000 0.624 198 S N -1.251 114.493 115.700 0.075 0.000 2.618 198 S HA 0.740 5.217 4.470 0.011 0.000 0.277 198 S C -1.529 173.140 174.600 0.115 0.000 1.138 198 S CA -0.685 57.575 58.200 0.100 0.000 0.844 198 S CB 2.440 65.688 63.200 0.080 0.000 1.127 198 S HN 0.459 nan 8.310 nan 0.000 0.474 199 V N 1.336 121.353 119.914 0.172 0.000 2.577 199 V HA 0.561 4.687 4.120 0.011 0.000 0.303 199 V C -0.950 175.310 176.094 0.277 0.000 1.042 199 V CA -0.647 61.769 62.300 0.193 0.000 0.872 199 V CB 1.812 33.747 31.823 0.186 0.000 0.998 199 V HN 0.848 nan 8.190 nan 0.000 0.423 200 V N 5.565 125.597 119.914 0.196 0.000 2.384 200 V HA 0.508 4.635 4.120 0.011 0.000 0.287 200 V C -0.188 176.018 176.094 0.186 0.000 1.020 200 V CA -0.521 61.883 62.300 0.174 0.000 0.850 200 V CB 1.796 33.655 31.823 0.061 0.000 0.987 200 V HN 0.624 nan 8.190 nan 0.000 0.436 201 V N 3.228 123.315 119.914 0.288 0.000 2.483 201 V HA 0.423 4.549 4.120 0.011 0.000 0.295 201 V C -0.288 175.919 176.094 0.188 0.000 1.035 201 V CA -0.632 61.816 62.300 0.246 0.000 0.896 201 V CB 2.055 34.059 31.823 0.301 0.000 0.986 201 V HN 0.858 nan 8.190 nan 0.000 0.447 202 D N 4.328 124.800 120.400 0.120 0.000 2.456 202 D HA 0.431 5.077 4.640 0.011 0.000 0.219 202 D C -0.721 175.688 176.300 0.181 0.000 1.126 202 D CA 0.045 54.126 54.000 0.135 0.000 0.890 202 D CB 0.427 41.234 40.800 0.012 0.000 1.025 202 D HN 0.403 nan 8.370 nan 0.000 0.511 203 L N 3.805 125.180 121.223 0.254 0.000 2.322 203 L HA 0.422 4.769 4.340 0.011 0.000 0.281 203 L C 0.218 177.262 176.870 0.289 0.000 1.014 203 L CA -1.124 53.934 54.840 0.364 0.000 0.815 203 L CB 1.192 43.484 42.059 0.387 0.000 1.247 203 L HN 0.230 nan 8.230 nan 0.000 0.421 204 F N 1.472 121.503 119.950 0.134 0.000 2.595 204 F HA -0.091 4.442 4.527 0.009 0.000 0.359 204 F C 1.747 177.627 175.800 0.133 0.000 1.147 204 F CA 0.509 58.505 58.000 -0.008 0.000 1.341 204 F CB 0.400 39.179 39.000 -0.368 0.000 1.104 204 F HN 0.622 nan 8.300 nan 0.000 0.603 205 E N 2.068 122.537 120.200 0.449 0.000 2.130 205 E HA -0.198 4.158 4.350 0.011 0.000 0.196 205 E C 2.179 178.974 176.600 0.324 0.000 0.998 205 E CA 1.339 58.043 56.400 0.506 0.000 0.806 205 E CB -0.292 29.707 29.700 0.499 0.000 0.738 205 E HN 0.909 nan 8.360 nan 0.000 0.459 206 G N -1.011 107.914 108.800 0.208 0.000 2.708 206 G HA2 -0.185 3.782 3.960 0.011 0.000 0.210 206 G HA3 -0.185 3.782 3.960 0.011 0.000 0.210 206 G C 0.508 175.605 174.900 0.329 0.000 1.141 206 G CA 0.274 45.440 45.100 0.110 0.000 0.788 206 G HN 0.267 nan 8.290 nan 0.000 0.531 207 Y N -0.192 120.321 120.300 0.356 0.000 2.457 207 Y HA 0.453 5.009 4.550 0.009 0.000 0.263 207 Y C 1.025 177.000 175.900 0.127 0.000 1.164 207 Y CA -1.062 57.173 58.100 0.225 0.000 1.274 207 Y CB -0.058 38.524 38.460 0.204 0.000 1.097 207 Y HN -0.009 nan 8.280 nan 0.000 0.523 208 L N 0.814 122.190 121.223 0.255 0.000 2.319 208 L HA 0.541 4.887 4.340 0.011 0.000 0.267 208 L C -0.291 176.661 176.870 0.137 0.000 1.011 208 L CA -0.959 53.913 54.840 0.053 0.000 0.818 208 L CB 2.517 44.416 42.059 -0.267 0.000 1.316 208 L HN 0.024 nan 8.230 nan 0.000 0.432 209 E N 0.480 120.695 120.200 0.026 0.000 2.413 209 E HA 0.531 4.887 4.350 0.011 0.000 0.277 209 E C -2.935 173.717 176.600 0.087 0.000 0.958 209 E CA -2.337 54.169 56.400 0.176 0.000 0.779 209 E CB 2.079 31.846 29.700 0.112 0.000 1.278 209 E HN 0.132 nan 8.360 nan 0.000 0.456 210 P HA 0.078 nan 4.420 nan 0.000 0.268 210 P C -0.686 176.637 177.300 0.037 0.000 1.205 210 P CA 0.234 63.421 63.100 0.145 0.000 0.771 210 P CB 0.775 32.570 31.700 0.158 0.000 0.858 211 A N 0.000 122.818 122.820 -0.004 0.000 2.254 211 A HA 0.000 4.327 4.320 0.011 0.000 0.244 211 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 211 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486