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 2hk8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MINAQTQLYG VIGFPVKHSL SPVFQNALIR YAGLNAVYLA FEINPEELKK DATA SEQUENCE AFEGFKALKV KGINVTVPFK EEIIPLLDYV EDTAKEIGAV NTVKFENGKA DATA SEQUENCE YGYNTDWIGF LKSLKSLIPE VKEKSILVLG AGGASRAVIY ALVKEGAKVF DATA SEQUENCE LWNRTKEKAI KLAQKFPLEV VNSPEEVIDK VQVIVNTTSV GLKDEDPEIF DATA SEQUENCE NYDLIKKDHV VVDIIYKETK LLKKAKEKGA KLLDGLPMLL WQGIEAFKIW DATA SEQUENCE NGCEVPYSVA ERSVRD 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 I N 4.221 124.801 120.570 0.018 0.000 2.416 2 I HA 0.198 4.366 4.170 -0.004 0.000 0.288 2 I C -0.499 175.627 176.117 0.015 0.000 1.051 2 I CA -0.242 61.070 61.300 0.020 0.000 1.375 2 I CB 0.352 38.364 38.000 0.020 0.000 1.407 2 I HN 0.423 nan 8.210 nan 0.000 0.516 3 N N 4.491 123.201 118.700 0.016 0.000 3.278 3 N HA 0.449 5.186 4.740 -0.004 0.000 0.307 3 N C 0.162 175.678 175.510 0.010 0.000 1.551 3 N CA -0.717 52.340 53.050 0.011 0.000 0.794 3 N CB 0.783 39.276 38.487 0.010 0.000 1.770 3 N HN 0.391 nan 8.380 nan 0.000 0.612 4 A N -1.216 121.608 122.820 0.006 0.000 2.248 4 A HA -0.079 4.239 4.320 -0.004 0.000 0.210 4 A C 1.024 178.608 177.584 0.002 0.000 1.174 4 A CA 0.960 52.998 52.037 0.002 0.000 0.750 4 A CB -0.778 18.222 19.000 -0.001 0.000 0.780 4 A HN 0.632 nan 8.150 nan 0.000 0.478 5 Q N -0.866 118.938 119.800 0.006 0.000 2.281 5 Q HA 0.067 4.405 4.340 -0.004 0.000 0.215 5 Q C -0.267 175.741 176.000 0.014 0.000 0.867 5 Q CA -0.042 55.766 55.803 0.007 0.000 0.940 5 Q CB 0.205 28.948 28.738 0.009 0.000 1.111 5 Q HN 0.430 nan 8.270 nan 0.000 0.513 6 T N 3.057 117.623 114.554 0.020 0.000 2.871 6 T HA 0.016 4.363 4.350 -0.004 0.000 0.296 6 T C 0.112 174.830 174.700 0.030 0.000 0.998 6 T CA 0.514 62.634 62.100 0.033 0.000 1.162 6 T CB 0.437 69.326 68.868 0.035 0.000 0.947 6 T HN 0.151 nan 8.240 nan 0.000 0.536 7 Q N 1.724 121.554 119.800 0.050 0.000 2.212 7 Q HA 0.600 4.938 4.340 -0.004 0.000 0.238 7 Q C -0.650 175.378 176.000 0.047 0.000 0.955 7 Q CA -0.980 54.837 55.803 0.023 0.000 0.906 7 Q CB 1.175 29.934 28.738 0.036 0.000 1.215 7 Q HN 0.347 nan 8.270 nan 0.000 0.478 8 L N 1.623 122.806 121.223 -0.066 0.000 2.365 8 L HA 0.539 4.877 4.340 -0.004 0.000 0.273 8 L C -1.730 174.981 176.870 -0.265 0.000 1.000 8 L CA -0.451 54.361 54.840 -0.047 0.000 0.819 8 L CB 1.043 43.092 42.059 -0.018 0.000 1.284 8 L HN 0.706 nan 8.230 nan 0.000 0.418 9 Y N 2.199 122.365 120.300 -0.223 0.000 2.638 9 Y HA 0.847 5.394 4.550 -0.004 0.000 0.339 9 Y C 0.576 176.089 175.900 -0.645 0.000 1.084 9 Y CA -0.071 57.749 58.100 -0.467 0.000 1.068 9 Y CB 2.447 40.617 38.460 -0.483 0.000 1.294 9 Y HN 0.748 nan 8.280 nan 0.000 0.480 10 G N -0.428 107.863 108.800 -0.848 0.000 2.342 10 G HA2 0.430 4.388 3.960 -0.004 0.000 0.297 10 G HA3 0.430 4.388 3.960 -0.004 0.000 0.297 10 G C -2.469 172.052 174.900 -0.633 0.000 1.313 10 G CA -0.522 43.949 45.100 -1.048 0.000 0.830 10 G HN 0.705 nan 8.290 nan 0.000 0.506 11 V N 0.737 120.528 119.914 -0.204 0.000 2.540 11 V HA 0.800 4.918 4.120 -0.004 0.000 0.302 11 V C -0.188 176.082 176.094 0.293 0.000 1.035 11 V CA -0.887 61.518 62.300 0.176 0.000 0.873 11 V CB 1.142 33.164 31.823 0.332 0.000 0.992 11 V HN 1.047 nan 8.190 nan 0.000 0.428 12 I N 4.414 125.209 120.570 0.374 0.000 2.562 12 I HA 1.088 5.256 4.170 -0.004 0.000 0.301 12 I C 0.115 176.551 176.117 0.531 0.000 1.003 12 I CA -0.267 61.319 61.300 0.476 0.000 1.127 12 I CB 1.860 40.142 38.000 0.470 0.000 1.304 12 I HN 0.880 nan 8.210 nan 0.000 0.446 13 G N 3.836 112.998 108.800 0.602 0.000 2.356 13 G HA2 0.513 4.471 3.960 -0.004 0.000 0.294 13 G HA3 0.513 4.471 3.960 -0.004 0.000 0.294 13 G C -2.309 172.930 174.900 0.565 0.000 1.423 13 G CA -0.593 44.848 45.100 0.569 0.000 0.806 13 G HN 0.646 nan 8.290 nan 0.000 0.527 14 F N 2.326 122.342 119.950 0.111 0.000 3.164 14 F HA 0.568 5.093 4.527 -0.004 0.000 0.375 14 F C -2.286 173.510 175.800 -0.007 0.000 1.257 14 F CA -1.748 56.292 58.000 0.066 0.000 1.171 14 F CB 2.017 41.049 39.000 0.053 0.000 1.588 14 F HN 0.434 nan 8.300 nan 0.000 0.604 15 P HA 0.419 nan 4.420 nan 0.000 0.279 15 P C -0.418 176.924 177.300 0.069 0.000 1.276 15 P CA -0.254 62.767 63.100 -0.131 0.000 0.801 15 P CB 2.913 34.463 31.700 -0.250 0.000 1.127 16 V N -0.425 119.553 119.914 0.106 0.000 3.443 16 V HA 0.037 4.154 4.120 -0.004 0.000 0.277 16 V C 1.574 177.747 176.094 0.132 0.000 1.648 16 V CA 0.119 62.512 62.300 0.156 0.000 1.058 16 V CB -0.143 31.812 31.823 0.220 0.000 0.877 16 V HN 0.320 nan 8.190 nan 0.000 0.417 17 K N 0.252 120.699 120.400 0.078 0.000 2.362 17 K HA -0.084 4.234 4.320 -0.004 0.000 0.202 17 K C 1.041 177.784 176.600 0.239 0.000 1.045 17 K CA 1.617 57.959 56.287 0.091 0.000 0.936 17 K CB -0.448 32.055 32.500 0.004 0.000 0.747 17 K HN 0.717 nan 8.250 nan 0.000 0.467 18 H N -0.887 118.233 119.070 0.082 0.000 2.592 18 H HA 0.117 4.671 4.556 -0.004 0.000 0.279 18 H C 0.120 175.519 175.328 0.118 0.000 1.089 18 H CA -0.468 55.640 56.048 0.100 0.000 1.150 18 H CB 0.808 30.647 29.762 0.129 0.000 1.575 18 H HN -0.042 nan 8.280 nan 0.000 0.547 19 S N 0.858 116.685 115.700 0.211 0.000 2.560 19 S HA 0.031 4.499 4.470 -0.004 0.000 0.284 19 S C 1.206 175.826 174.600 0.034 0.000 1.327 19 S CA -0.435 57.854 58.200 0.148 0.000 1.055 19 S CB 0.628 63.917 63.200 0.148 0.000 0.868 19 S HN 0.421 nan 8.310 nan 0.000 0.506 20 L N 4.017 125.223 121.223 -0.028 0.000 2.529 20 L HA 0.056 4.394 4.340 -0.004 0.000 0.223 20 L C 2.460 179.188 176.870 -0.236 0.000 1.113 20 L CA 0.149 54.926 54.840 -0.105 0.000 0.861 20 L CB -0.368 41.607 42.059 -0.140 0.000 1.012 20 L HN 0.671 nan 8.230 nan 0.000 0.461 21 S N 0.934 116.451 115.700 -0.305 0.000 2.365 21 S HA -0.144 4.324 4.470 -0.004 0.000 0.225 21 S C -0.580 173.399 174.600 -1.034 0.000 1.039 21 S CA 1.619 59.270 58.200 -0.915 0.000 1.033 21 S CB -0.983 62.004 63.200 -0.355 0.000 0.887 21 S HN 0.285 nan 8.310 nan 0.000 0.447 22 P HA -0.062 nan 4.420 nan 0.000 0.216 22 P C 1.570 178.661 177.300 -0.348 0.000 1.153 22 P CA 0.791 63.727 63.100 -0.274 0.000 0.858 22 P CB -0.108 31.573 31.700 -0.032 0.000 0.789 23 V N -0.228 119.502 119.914 -0.306 0.000 2.237 23 V HA -0.248 3.870 4.120 -0.004 0.000 0.245 23 V C 2.252 178.218 176.094 -0.213 0.000 1.046 23 V CA 2.393 64.572 62.300 -0.202 0.000 1.007 23 V CB -1.586 30.164 31.823 -0.122 0.000 0.638 23 V HN 0.111 nan 8.190 nan 0.000 0.445 24 F N -0.015 119.782 119.950 -0.256 0.000 2.456 24 F HA 0.053 4.578 4.527 -0.003 0.000 0.298 24 F C 2.233 177.827 175.800 -0.345 0.000 1.104 24 F CA 0.771 58.591 58.000 -0.301 0.000 1.435 24 F CB -0.875 37.923 39.000 -0.337 0.000 1.078 24 F HN 0.031 nan 8.300 nan 0.000 0.546 25 Q N 1.272 120.594 119.800 -0.796 0.000 2.119 25 Q HA -0.119 4.219 4.340 -0.004 0.000 0.201 25 Q C 1.675 177.483 176.000 -0.320 0.000 0.972 25 Q CA 1.157 56.580 55.803 -0.633 0.000 0.847 25 Q CB -0.627 27.307 28.738 -1.340 0.000 0.903 25 Q HN 0.549 nan 8.270 nan 0.000 0.433 26 N N 0.503 119.048 118.700 -0.259 0.000 2.270 26 N HA -0.059 4.679 4.740 -0.004 0.000 0.181 26 N C 1.624 177.079 175.510 -0.092 0.000 1.016 26 N CA 1.005 53.995 53.050 -0.100 0.000 0.870 26 N CB 0.055 38.505 38.487 -0.063 0.000 0.979 26 N HN 0.183 nan 8.380 nan 0.000 0.431 27 A N 1.303 124.046 122.820 -0.127 0.000 1.930 27 A HA -0.028 4.289 4.320 -0.004 0.000 0.217 27 A C 2.353 179.856 177.584 -0.134 0.000 1.175 27 A CA 0.747 52.723 52.037 -0.103 0.000 0.627 27 A CB -0.568 18.366 19.000 -0.110 0.000 0.815 27 A HN 0.170 nan 8.150 nan 0.000 0.443 28 L N -0.598 120.467 121.223 -0.263 0.000 2.056 28 L HA -0.160 4.177 4.340 -0.004 0.000 0.207 28 L C 2.441 179.120 176.870 -0.318 0.000 1.078 28 L CA 1.171 55.700 54.840 -0.519 0.000 0.749 28 L CB -0.501 40.928 42.059 -1.051 0.000 0.901 28 L HN 0.376 nan 8.230 nan 0.000 0.433 29 I N -0.914 119.607 120.570 -0.082 0.000 2.252 29 I HA -0.239 3.929 4.170 -0.004 0.000 0.245 29 I C 2.754 178.941 176.117 0.116 0.000 1.102 29 I CA 0.792 62.189 61.300 0.162 0.000 1.385 29 I CB -0.338 37.746 38.000 0.140 0.000 1.064 29 I HN 0.231 nan 8.210 nan 0.000 0.414 30 R N 0.335 120.868 120.500 0.056 0.000 2.083 30 R HA -0.221 4.117 4.340 -0.004 0.000 0.237 30 R C 2.228 178.572 176.300 0.074 0.000 1.137 30 R CA 1.672 57.803 56.100 0.051 0.000 0.951 30 R CB -1.354 28.962 30.300 0.026 0.000 0.851 30 R HN 0.411 nan 8.270 nan 0.000 0.434 31 Y N 1.233 121.502 120.300 -0.052 0.000 2.165 31 Y HA -0.223 4.325 4.550 -0.004 0.000 0.286 31 Y C 2.136 178.037 175.900 0.002 0.000 1.155 31 Y CA 1.880 59.952 58.100 -0.046 0.000 1.164 31 Y CB -0.345 38.056 38.460 -0.098 0.000 0.978 31 Y HN 0.111 nan 8.280 nan 0.000 0.513 32 A N -0.346 122.606 122.820 0.220 0.000 2.119 32 A HA 0.183 4.500 4.320 -0.004 0.000 0.217 32 A C 1.998 179.628 177.584 0.078 0.000 1.153 32 A CA 1.142 53.298 52.037 0.198 0.000 0.692 32 A CB -1.400 17.862 19.000 0.436 0.000 0.799 32 A HN 1.077 nan 8.150 nan 0.000 0.458 33 G N -1.365 107.468 108.800 0.054 0.000 2.143 33 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.248 33 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.248 33 G C 0.090 175.023 174.900 0.055 0.000 0.991 33 G CA 0.341 45.458 45.100 0.028 0.000 0.689 33 G HN 0.481 nan 8.290 nan 0.000 0.522 34 L N -0.152 121.129 121.223 0.097 0.000 2.436 34 L HA 0.364 4.702 4.340 -0.004 0.000 0.265 34 L C 0.816 177.734 176.870 0.080 0.000 1.168 34 L CA -0.741 54.155 54.840 0.093 0.000 0.815 34 L CB 0.618 42.748 42.059 0.120 0.000 1.109 34 L HN 0.132 nan 8.230 nan 0.000 0.462 35 N N 1.775 120.518 118.700 0.072 0.000 2.918 35 N HA 0.534 5.272 4.740 -0.004 0.000 0.247 35 N C -0.969 174.592 175.510 0.086 0.000 1.117 35 N CA -0.045 53.044 53.050 0.065 0.000 1.005 35 N CB 0.354 38.869 38.487 0.047 0.000 1.297 35 N HN 0.739 nan 8.380 nan 0.000 0.513 36 A N 0.684 123.565 122.820 0.102 0.000 2.581 36 A HA 0.745 5.062 4.320 -0.004 0.000 0.290 36 A C -1.294 176.365 177.584 0.126 0.000 1.119 36 A CA -0.448 51.673 52.037 0.140 0.000 0.670 36 A CB 0.935 20.077 19.000 0.237 0.000 1.280 36 A HN 0.516 nan 8.150 nan 0.000 0.425 37 V N -2.605 117.400 119.914 0.152 0.000 3.049 37 V HA 0.813 4.931 4.120 -0.004 0.000 0.309 37 V C -1.323 174.881 176.094 0.183 0.000 1.148 37 V CA -0.768 61.610 62.300 0.131 0.000 0.990 37 V CB 1.511 33.383 31.823 0.081 0.000 1.039 37 V HN 1.413 nan 8.190 nan 0.000 0.430 38 Y N 3.274 123.576 120.300 0.004 0.000 2.341 38 Y HA 0.848 5.396 4.550 -0.003 0.000 0.338 38 Y C -0.854 174.989 175.900 -0.095 0.000 0.965 38 Y CA -0.851 57.237 58.100 -0.019 0.000 1.108 38 Y CB 1.564 39.988 38.460 -0.061 0.000 1.180 38 Y HN 0.829 nan 8.280 nan 0.000 0.458 39 L N 4.503 125.604 121.223 -0.204 0.000 2.279 39 L HA 0.903 5.241 4.340 -0.004 0.000 0.262 39 L C -0.636 175.906 176.870 -0.547 0.000 1.019 39 L CA -1.579 53.053 54.840 -0.347 0.000 0.823 39 L CB 1.944 43.682 42.059 -0.536 0.000 1.358 39 L HN 0.677 nan 8.230 nan 0.000 0.432 40 A N 0.850 123.395 122.820 -0.459 0.000 2.292 40 A HA 0.768 5.085 4.320 -0.004 0.000 0.319 40 A C -1.317 176.007 177.584 -0.433 0.000 1.206 40 A CA -0.193 51.673 52.037 -0.285 0.000 0.835 40 A CB 0.195 19.169 19.000 -0.044 0.000 1.164 40 A HN 0.415 nan 8.150 nan 0.000 0.505 41 F N 0.960 121.005 119.950 0.158 0.000 2.403 41 F HA 0.351 4.875 4.527 -0.005 0.000 0.355 41 F C 0.506 176.439 175.800 0.221 0.000 1.119 41 F CA -0.475 57.634 58.000 0.182 0.000 1.007 41 F CB 1.911 41.060 39.000 0.248 0.000 1.194 41 F HN 0.690 nan 8.300 nan 0.000 0.443 42 E N 4.623 125.040 120.200 0.362 0.000 2.001 42 E HA 0.408 4.755 4.350 -0.004 0.000 0.279 42 E C -0.774 176.015 176.600 0.315 0.000 1.045 42 E CA -0.119 56.505 56.400 0.373 0.000 0.833 42 E CB 0.402 30.297 29.700 0.325 0.000 1.077 42 E HN 0.519 nan 8.360 nan 0.000 0.397 43 I N 3.884 124.642 120.570 0.314 0.000 2.377 43 I HA 0.196 4.364 4.170 -0.004 0.000 0.293 43 I C 0.273 176.357 176.117 -0.055 0.000 0.987 43 I CA -0.994 60.373 61.300 0.113 0.000 1.185 43 I CB 1.328 39.352 38.000 0.040 0.000 1.341 43 I HN 0.393 nan 8.210 nan 0.000 0.455 44 N N 7.618 126.166 118.700 -0.252 0.000 2.454 44 N HA 0.036 4.774 4.740 -0.004 0.000 0.260 44 N C -1.703 173.688 175.510 -0.199 0.000 1.218 44 N CA -0.928 51.817 53.050 -0.508 0.000 0.904 44 N CB 0.832 39.137 38.487 -0.303 0.000 1.065 44 N HN 0.333 nan 8.380 nan 0.000 0.462 45 P HA -0.202 nan 4.420 nan 0.000 0.219 45 P C 0.623 178.007 177.300 0.139 0.000 1.153 45 P CA 1.578 64.784 63.100 0.177 0.000 0.865 45 P CB 0.276 32.015 31.700 0.065 0.000 0.788 46 E N -0.836 119.372 120.200 0.013 0.000 2.435 46 E HA -0.079 4.269 4.350 -0.004 0.000 0.195 46 E C 0.970 177.553 176.600 -0.029 0.000 1.029 46 E CA 0.549 56.950 56.400 0.002 0.000 0.865 46 E CB -0.210 29.482 29.700 -0.014 0.000 0.833 46 E HN 0.513 nan 8.360 nan 0.000 0.510 47 E N 0.834 120.998 120.200 -0.060 0.000 2.451 47 E HA 0.065 4.412 4.350 -0.004 0.000 0.194 47 E C 1.530 178.045 176.600 -0.141 0.000 1.027 47 E CA -0.272 56.071 56.400 -0.095 0.000 0.914 47 E CB 0.353 29.988 29.700 -0.108 0.000 1.054 47 E HN 0.100 nan 8.360 nan 0.000 0.461 48 L N 1.548 122.675 121.223 -0.160 0.000 2.042 48 L HA -0.212 4.126 4.340 -0.004 0.000 0.210 48 L C 2.189 178.978 176.870 -0.135 0.000 1.076 48 L CA 1.952 56.621 54.840 -0.285 0.000 0.749 48 L CB -0.322 41.533 42.059 -0.340 0.000 0.893 48 L HN 0.136 nan 8.230 nan 0.000 0.432 49 K N -0.105 120.249 120.400 -0.077 0.000 2.057 49 K HA -0.231 4.086 4.320 -0.004 0.000 0.206 49 K C 2.214 178.808 176.600 -0.009 0.000 1.050 49 K CA 1.314 57.593 56.287 -0.013 0.000 0.935 49 K CB 0.011 32.498 32.500 -0.022 0.000 0.715 49 K HN 0.196 nan 8.250 nan 0.000 0.439 50 K N 0.101 120.456 120.400 -0.075 0.000 2.026 50 K HA -0.148 4.170 4.320 -0.004 0.000 0.208 50 K C 2.044 178.520 176.600 -0.207 0.000 1.048 50 K CA 1.347 57.563 56.287 -0.118 0.000 0.929 50 K CB -0.182 32.243 32.500 -0.124 0.000 0.713 50 K HN 0.221 nan 8.250 nan 0.000 0.439 51 A N 0.779 123.441 122.820 -0.263 0.000 1.883 51 A HA -0.203 4.115 4.320 -0.004 0.000 0.217 51 A C 2.013 179.238 177.584 -0.599 0.000 1.186 51 A CA 1.487 53.220 52.037 -0.507 0.000 0.624 51 A CB -0.873 17.867 19.000 -0.435 0.000 0.822 51 A HN 0.454 nan 8.150 nan 0.000 0.444 52 F N 0.930 120.692 119.950 -0.314 0.000 2.069 52 F HA -0.187 4.339 4.527 -0.002 0.000 0.298 52 F C 2.354 178.086 175.800 -0.113 0.000 1.113 52 F CA 2.233 60.199 58.000 -0.057 0.000 1.214 52 F CB -0.111 38.909 39.000 0.034 0.000 0.978 52 F HN 0.227 nan 8.300 nan 0.000 0.474 53 E N 0.158 120.331 120.200 -0.046 0.000 2.153 53 E HA -0.147 4.201 4.350 -0.004 0.000 0.194 53 E C 2.492 178.925 176.600 -0.279 0.000 0.988 53 E CA 1.042 57.368 56.400 -0.123 0.000 0.811 53 E CB -1.073 28.598 29.700 -0.047 0.000 0.746 53 E HN 0.561 nan 8.360 nan 0.000 0.466 54 G N 0.463 109.030 108.800 -0.388 0.000 2.421 54 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.216 54 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.216 54 G C 1.304 175.904 174.900 -0.500 0.000 1.171 54 G CA 0.357 45.182 45.100 -0.458 0.000 0.775 54 G HN 0.151 nan 8.290 nan 0.000 0.543 55 F N 1.487 121.112 119.950 -0.541 0.000 2.202 55 F HA 0.018 4.542 4.527 -0.005 0.000 0.301 55 F C 2.640 177.910 175.800 -0.882 0.000 1.082 55 F CA 1.106 58.648 58.000 -0.763 0.000 1.313 55 F CB -0.284 38.145 39.000 -0.951 0.000 1.024 55 F HN 0.135 nan 8.300 nan 0.000 0.495 56 K N -0.095 119.942 120.400 -0.605 0.000 2.025 56 K HA -0.037 4.280 4.320 -0.004 0.000 0.207 56 K C 2.394 178.819 176.600 -0.293 0.000 1.049 56 K CA 1.210 57.215 56.287 -0.470 0.000 0.933 56 K CB -0.581 31.738 32.500 -0.302 0.000 0.714 56 K HN 0.180 nan 8.250 nan 0.000 0.438 57 A N 1.747 124.417 122.820 -0.250 0.000 1.902 57 A HA -0.110 4.208 4.320 -0.004 0.000 0.217 57 A C 2.033 179.511 177.584 -0.178 0.000 1.181 57 A CA 1.253 53.181 52.037 -0.182 0.000 0.623 57 A CB -0.690 18.209 19.000 -0.168 0.000 0.818 57 A HN 0.173 nan 8.150 nan 0.000 0.443 58 L N -1.597 119.498 121.223 -0.214 0.000 2.622 58 L HA -0.012 4.325 4.340 -0.004 0.000 0.233 58 L C 0.395 177.158 176.870 -0.179 0.000 1.156 58 L CA 0.761 55.494 54.840 -0.179 0.000 0.866 58 L CB -0.486 41.465 42.059 -0.181 0.000 0.980 58 L HN 0.413 nan 8.230 nan 0.000 0.448 59 K N -0.455 119.814 120.400 -0.219 0.000 3.129 59 K HA -0.142 4.176 4.320 -0.004 0.000 0.273 59 K C -0.081 176.367 176.600 -0.255 0.000 1.123 59 K CA -0.063 56.100 56.287 -0.207 0.000 0.800 59 K CB -1.796 30.625 32.500 -0.131 0.000 1.238 59 K HN 0.076 nan 8.250 nan 0.000 0.492 60 V N 1.671 121.370 119.914 -0.359 0.000 2.673 60 V HA -0.084 4.034 4.120 -0.004 0.000 0.303 60 V C 1.670 177.514 176.094 -0.416 0.000 1.046 60 V CA 0.360 62.410 62.300 -0.416 0.000 1.126 60 V CB 1.170 32.703 31.823 -0.482 0.000 0.934 60 V HN 0.208 nan 8.190 nan 0.000 0.487 61 K N 3.004 123.057 120.400 -0.578 0.000 2.116 61 K HA 0.193 4.511 4.320 -0.004 0.000 0.203 61 K C 0.749 177.074 176.600 -0.458 0.000 1.052 61 K CA 1.029 56.971 56.287 -0.575 0.000 0.952 61 K CB 0.092 32.026 32.500 -0.944 0.000 0.729 61 K HN 0.870 nan 8.250 nan 0.000 0.446 62 G N 0.221 108.576 108.800 -0.743 0.000 2.579 62 G HA2 0.545 4.502 3.960 -0.004 0.000 0.292 62 G HA3 0.545 4.502 3.960 -0.004 0.000 0.292 62 G C -1.815 172.854 174.900 -0.386 0.000 1.484 62 G CA -0.542 44.275 45.100 -0.472 0.000 0.813 62 G HN -0.032 nan 8.290 nan 0.000 0.515 63 I N -0.202 120.400 120.570 0.053 0.000 2.994 63 I HA 0.461 4.629 4.170 -0.004 0.000 0.306 63 I C -0.562 175.843 176.117 0.480 0.000 1.195 63 I CA -0.785 60.569 61.300 0.091 0.000 1.001 63 I CB 2.697 40.649 38.000 -0.080 0.000 1.244 63 I HN 0.578 nan 8.210 nan 0.000 0.437 64 N N 2.070 121.032 118.700 0.437 0.000 2.417 64 N HA 0.776 5.514 4.740 -0.004 0.000 0.300 64 N C -1.624 174.108 175.510 0.370 0.000 1.102 64 N CA -0.553 52.788 53.050 0.485 0.000 0.886 64 N CB 1.967 40.788 38.487 0.557 0.000 1.203 64 N HN 0.193 nan 8.380 nan 0.000 0.496 65 V N 0.970 121.094 119.914 0.350 0.000 2.531 65 V HA 0.549 4.667 4.120 -0.004 0.000 0.301 65 V C 0.253 176.543 176.094 0.326 0.000 1.034 65 V CA -0.653 61.861 62.300 0.356 0.000 0.865 65 V CB 1.180 33.206 31.823 0.339 0.000 0.995 65 V HN 0.890 nan 8.190 nan 0.000 0.424 66 T N 0.755 115.514 114.554 0.342 0.000 2.724 66 T HA 0.670 5.018 4.350 -0.004 0.000 0.274 66 T C -0.079 174.740 174.700 0.198 0.000 0.984 66 T CA -0.789 61.465 62.100 0.258 0.000 1.024 66 T CB 1.483 70.495 68.868 0.240 0.000 1.320 66 T HN 0.306 nan 8.240 nan 0.000 0.555 67 V N 3.330 123.307 119.914 0.105 0.000 2.752 67 V HA 0.212 4.330 4.120 -0.004 0.000 0.306 67 V C -1.469 174.515 176.094 -0.183 0.000 1.099 67 V CA -0.484 61.806 62.300 -0.016 0.000 1.240 67 V CB 0.081 31.907 31.823 0.005 0.000 0.887 67 V HN 0.843 nan 8.190 nan 0.000 0.499 68 P HA 0.321 nan 4.420 nan 0.000 0.253 68 P C -0.184 176.884 177.300 -0.385 0.000 1.863 68 P CA -0.111 62.761 63.100 -0.380 0.000 1.145 68 P CB 0.130 31.644 31.700 -0.311 0.000 1.666 69 F N -0.419 119.615 119.950 0.139 0.000 2.682 69 F HA 0.369 4.894 4.527 -0.003 0.000 0.308 69 F C 1.989 177.855 175.800 0.111 0.000 1.093 69 F CA -0.221 57.851 58.000 0.121 0.000 1.244 69 F CB -0.083 39.007 39.000 0.150 0.000 1.052 69 F HN -0.153 nan 8.300 nan 0.000 0.573 70 K N 0.847 121.393 120.400 0.243 0.000 2.160 70 K HA -0.174 4.144 4.320 -0.004 0.000 0.206 70 K C 1.592 178.279 176.600 0.146 0.000 1.047 70 K CA 1.828 58.231 56.287 0.193 0.000 0.930 70 K CB -0.042 32.551 32.500 0.155 0.000 0.720 70 K HN 0.368 nan 8.250 nan 0.000 0.450 71 E N 0.087 120.362 120.200 0.124 0.000 2.201 71 E HA -0.072 4.275 4.350 -0.004 0.000 0.193 71 E C 1.757 178.406 176.600 0.082 0.000 0.957 71 E CA 0.189 56.641 56.400 0.086 0.000 0.858 71 E CB -0.130 29.609 29.700 0.066 0.000 0.816 71 E HN 0.210 nan 8.360 nan 0.000 0.475 72 E N 1.530 121.803 120.200 0.121 0.000 2.204 72 E HA -0.122 4.226 4.350 -0.004 0.000 0.195 72 E C 1.951 178.584 176.600 0.055 0.000 0.990 72 E CA 0.437 56.905 56.400 0.112 0.000 0.821 72 E CB -0.023 29.803 29.700 0.210 0.000 0.750 72 E HN 0.287 nan 8.360 nan 0.000 0.477 73 I N 0.355 120.966 120.570 0.067 0.000 2.617 73 I HA -0.187 3.981 4.170 -0.004 0.000 0.256 73 I C 2.078 178.130 176.117 -0.108 0.000 1.167 73 I CA 0.333 61.603 61.300 -0.050 0.000 1.469 73 I CB 0.023 38.045 38.000 0.038 0.000 1.098 73 I HN 0.067 nan 8.210 nan 0.000 0.436 74 I N 2.103 122.653 120.570 -0.034 0.000 2.151 74 I HA -0.241 3.927 4.170 -0.004 0.000 0.243 74 I C -0.461 175.608 176.117 -0.079 0.000 1.080 74 I CA 1.655 62.930 61.300 -0.042 0.000 1.339 74 I CB -1.920 36.073 38.000 -0.012 0.000 1.039 74 I HN 0.248 nan 8.210 nan 0.000 0.409 75 P HA -0.108 nan 4.420 nan 0.000 0.222 75 P C 1.681 178.906 177.300 -0.126 0.000 1.147 75 P CA 1.216 64.264 63.100 -0.087 0.000 0.790 75 P CB 0.029 31.690 31.700 -0.066 0.000 0.780 76 L N -2.332 118.757 121.223 -0.222 0.000 2.418 76 L HA 0.045 4.383 4.340 -0.004 0.000 0.218 76 L C 1.093 177.804 176.870 -0.266 0.000 1.125 76 L CA 0.026 54.666 54.840 -0.334 0.000 0.835 76 L CB -0.620 41.004 42.059 -0.724 0.000 0.953 76 L HN -0.036 nan 8.230 nan 0.000 0.454 77 L N 0.274 121.383 121.223 -0.190 0.000 2.452 77 L HA 0.015 4.353 4.340 -0.004 0.000 0.267 77 L C 0.743 177.601 176.870 -0.020 0.000 1.188 77 L CA -0.009 54.812 54.840 -0.031 0.000 0.821 77 L CB 0.659 42.703 42.059 -0.025 0.000 1.102 77 L HN -0.007 nan 8.230 nan 0.000 0.470 78 D N -0.496 119.898 120.400 -0.010 0.000 2.271 78 D HA -0.011 4.627 4.640 -0.004 0.000 0.206 78 D C -0.789 175.438 176.300 -0.123 0.000 0.967 78 D CA 1.115 55.071 54.000 -0.072 0.000 0.867 78 D CB 0.286 41.031 40.800 -0.091 0.000 0.960 78 D HN 0.265 nan 8.370 nan 0.000 0.509 79 Y N -0.183 119.929 120.300 -0.314 0.000 2.513 79 Y HA 0.481 5.028 4.550 -0.004 0.000 0.340 79 Y C -1.699 174.060 175.900 -0.235 0.000 1.055 79 Y CA -1.567 56.349 58.100 -0.307 0.000 1.020 79 Y CB 1.540 39.689 38.460 -0.518 0.000 1.301 79 Y HN -0.372 nan 8.280 nan 0.000 0.453 80 V N 5.021 125.121 119.914 0.309 0.000 2.569 80 V HA 0.258 4.376 4.120 -0.004 0.000 0.301 80 V C -0.159 176.015 176.094 0.133 0.000 1.044 80 V CA -1.274 61.081 62.300 0.092 0.000 0.874 80 V CB 1.646 33.476 31.823 0.012 0.000 1.002 80 V HN 0.797 nan 8.190 nan 0.000 0.424 81 E N 2.586 122.755 120.200 -0.052 0.000 2.459 81 E HA -0.078 4.270 4.350 -0.004 0.000 0.264 81 E C 0.346 176.975 176.600 0.048 0.000 1.055 81 E CA -0.057 56.343 56.400 -0.001 0.000 0.957 81 E CB 0.711 30.383 29.700 -0.047 0.000 0.952 81 E HN 0.690 nan 8.360 nan 0.000 0.448 82 D N 1.457 121.899 120.400 0.071 0.000 2.092 82 D HA -0.185 4.453 4.640 -0.004 0.000 0.193 82 D C 1.907 178.190 176.300 -0.029 0.000 0.994 82 D CA 2.410 56.429 54.000 0.032 0.000 0.828 82 D CB -0.470 40.358 40.800 0.047 0.000 0.963 82 D HN 0.671 nan 8.370 nan 0.000 0.450 83 T N -0.521 114.003 114.554 -0.049 0.000 2.759 83 T HA -0.106 4.241 4.350 -0.004 0.000 0.269 83 T C 2.082 176.598 174.700 -0.307 0.000 1.042 83 T CA 1.742 63.695 62.100 -0.245 0.000 1.140 83 T CB -0.396 68.295 68.868 -0.294 0.000 0.864 83 T HN 0.123 nan 8.240 nan 0.000 0.455 84 A N 1.949 124.705 122.820 -0.106 0.000 1.930 84 A HA -0.017 4.300 4.320 -0.004 0.000 0.217 84 A C 2.490 180.033 177.584 -0.069 0.000 1.175 84 A CA 1.183 53.185 52.037 -0.059 0.000 0.627 84 A CB -0.430 18.585 19.000 0.025 0.000 0.815 84 A HN 0.444 nan 8.150 nan 0.000 0.443 85 K N -0.453 119.911 120.400 -0.059 0.000 2.057 85 K HA -0.152 4.165 4.320 -0.004 0.000 0.206 85 K C 1.994 178.557 176.600 -0.062 0.000 1.050 85 K CA 1.471 57.730 56.287 -0.047 0.000 0.935 85 K CB -0.206 32.273 32.500 -0.036 0.000 0.715 85 K HN 0.711 nan 8.250 nan 0.000 0.439 86 E N 0.920 121.068 120.200 -0.086 0.000 2.106 86 E HA -0.118 4.230 4.350 -0.004 0.000 0.192 86 E C 2.038 178.632 176.600 -0.011 0.000 0.984 86 E CA 0.640 57.005 56.400 -0.058 0.000 0.806 86 E CB 0.058 29.771 29.700 0.021 0.000 0.750 86 E HN 0.216 nan 8.360 nan 0.000 0.458 87 I N -0.277 120.221 120.570 -0.120 0.000 2.315 87 I HA -0.107 4.061 4.170 -0.004 0.000 0.248 87 I C 1.627 177.799 176.117 0.092 0.000 1.117 87 I CA 1.022 62.320 61.300 -0.003 0.000 1.404 87 I CB -0.186 37.689 38.000 -0.208 0.000 1.071 87 I HN 0.411 nan 8.210 nan 0.000 0.419 88 G N 1.239 110.052 108.800 0.021 0.000 2.132 88 G HA2 -0.062 3.896 3.960 -0.004 0.000 0.228 88 G HA3 -0.062 3.896 3.960 -0.004 0.000 0.228 88 G C 0.050 174.978 174.900 0.047 0.000 1.000 88 G CA 0.012 45.132 45.100 0.033 0.000 0.693 88 G HN 0.772 nan 8.290 nan 0.000 0.515 89 A N -1.278 121.570 122.820 0.047 0.000 2.517 89 A HA 0.823 5.141 4.320 -0.004 0.000 0.297 89 A C -0.859 176.781 177.584 0.093 0.000 1.050 89 A CA -0.157 51.925 52.037 0.075 0.000 0.694 89 A CB 2.185 21.238 19.000 0.088 0.000 1.277 89 A HN 1.339 nan 8.150 nan 0.000 0.400 90 V N 3.311 123.295 119.914 0.118 0.000 2.487 90 V HA 0.420 4.538 4.120 -0.004 0.000 0.298 90 V C 0.240 176.448 176.094 0.190 0.000 1.028 90 V CA -0.212 62.176 62.300 0.147 0.000 0.860 90 V CB 1.800 33.700 31.823 0.128 0.000 0.991 90 V HN 1.040 nan 8.190 nan 0.000 0.427 91 N N 1.971 120.798 118.700 0.211 0.000 2.159 91 N HA 0.094 4.831 4.740 -0.004 0.000 0.217 91 N C -0.107 175.559 175.510 0.261 0.000 1.223 91 N CA -0.193 52.997 53.050 0.233 0.000 0.896 91 N CB 1.450 40.065 38.487 0.213 0.000 1.064 91 N HN 0.518 nan 8.380 nan 0.000 0.518 92 T N 0.686 115.396 114.554 0.261 0.000 2.991 92 T HA 0.486 4.834 4.350 -0.004 0.000 0.303 92 T C -1.137 173.778 174.700 0.359 0.000 1.015 92 T CA -0.445 61.827 62.100 0.286 0.000 1.007 92 T CB 2.511 71.432 68.868 0.089 0.000 1.034 92 T HN -0.117 nan 8.240 nan 0.000 0.446 93 V N 3.059 123.212 119.914 0.399 0.000 2.656 93 V HA 0.625 4.743 4.120 -0.004 0.000 0.307 93 V C -0.303 175.931 176.094 0.234 0.000 1.051 93 V CA -0.918 61.524 62.300 0.237 0.000 0.893 93 V CB 2.212 34.049 31.823 0.023 0.000 0.999 93 V HN 0.747 nan 8.190 nan 0.000 0.426 94 K N 3.236 123.723 120.400 0.145 0.000 2.376 94 K HA 0.618 4.936 4.320 -0.004 0.000 0.257 94 K C -1.788 174.743 176.600 -0.114 0.000 0.939 94 K CA -0.514 55.865 56.287 0.154 0.000 0.809 94 K CB 1.215 33.910 32.500 0.325 0.000 1.121 94 K HN 0.475 nan 8.250 nan 0.000 0.425 95 F N 2.736 122.766 119.950 0.134 0.000 2.385 95 F HA 0.345 4.870 4.527 -0.002 0.000 0.360 95 F C 0.175 176.011 175.800 0.061 0.000 1.122 95 F CA -0.464 57.590 58.000 0.090 0.000 1.090 95 F CB 1.469 40.433 39.000 -0.059 0.000 1.150 95 F HN 0.512 nan 8.300 nan 0.000 0.472 96 E N 1.845 122.208 120.200 0.272 0.000 2.308 96 E HA 0.339 4.686 4.350 -0.004 0.000 0.275 96 E C -0.676 176.047 176.600 0.205 0.000 0.890 96 E CA -0.758 55.731 56.400 0.149 0.000 0.754 96 E CB 0.988 30.676 29.700 -0.021 0.000 1.207 96 E HN 0.594 nan 8.360 nan 0.000 0.426 97 N N 2.729 121.507 118.700 0.129 0.000 2.716 97 N HA -0.275 4.463 4.740 -0.004 0.000 0.250 97 N C 0.648 176.241 175.510 0.138 0.000 1.033 97 N CA 1.413 54.536 53.050 0.121 0.000 0.727 97 N CB -0.917 37.651 38.487 0.135 0.000 0.950 97 N HN 0.903 nan 8.380 nan 0.000 0.541 98 G N -1.709 107.169 108.800 0.130 0.000 2.302 98 G HA2 -0.414 3.544 3.960 -0.004 0.000 0.263 98 G HA3 -0.414 3.544 3.960 -0.004 0.000 0.263 98 G C 0.240 175.245 174.900 0.175 0.000 0.995 98 G CA 1.044 46.213 45.100 0.115 0.000 0.622 98 G HN 0.510 nan 8.290 nan 0.000 0.538 99 K N 0.658 121.203 120.400 0.242 0.000 2.098 99 K HA 0.699 5.017 4.320 -0.004 0.000 0.261 99 K C 0.096 176.899 176.600 0.339 0.000 0.987 99 K CA 0.047 56.476 56.287 0.238 0.000 0.916 99 K CB 1.646 34.245 32.500 0.165 0.000 1.039 99 K HN 0.459 nan 8.250 nan 0.000 0.455 100 A N 2.625 125.579 122.820 0.223 0.000 2.271 100 A HA 0.475 4.793 4.320 -0.004 0.000 0.317 100 A C -1.499 176.109 177.584 0.040 0.000 1.245 100 A CA -0.548 51.602 52.037 0.188 0.000 0.857 100 A CB 0.177 19.432 19.000 0.425 0.000 1.175 100 A HN 0.555 nan 8.150 nan 0.000 0.512 101 Y N 1.137 121.417 120.300 -0.032 0.000 2.335 101 Y HA 0.568 5.115 4.550 -0.004 0.000 0.338 101 Y C 0.930 176.769 175.900 -0.101 0.000 0.977 101 Y CA -0.743 57.312 58.100 -0.075 0.000 1.114 101 Y CB 2.054 40.451 38.460 -0.106 0.000 1.182 101 Y HN 0.764 nan 8.280 nan 0.000 0.463 102 G N 2.381 111.130 108.800 -0.085 0.000 2.371 102 G HA2 0.571 4.529 3.960 -0.004 0.000 0.326 102 G HA3 0.571 4.529 3.960 -0.004 0.000 0.326 102 G C -1.709 173.066 174.900 -0.208 0.000 1.127 102 G CA -0.333 44.758 45.100 -0.015 0.000 0.885 102 G HN 0.470 nan 8.290 nan 0.000 0.477 103 Y N -0.138 120.221 120.300 0.099 0.000 2.669 103 Y HA 0.548 5.096 4.550 -0.004 0.000 0.335 103 Y C -0.067 175.898 175.900 0.109 0.000 1.116 103 Y CA -1.488 56.667 58.100 0.092 0.000 1.081 103 Y CB 2.214 40.707 38.460 0.054 0.000 1.297 103 Y HN 0.474 nan 8.280 nan 0.000 0.484 104 N N 0.002 118.903 118.700 0.336 0.000 2.480 104 N HA 0.181 4.919 4.740 -0.004 0.000 0.289 104 N C -0.407 175.280 175.510 0.295 0.000 1.073 104 N CA -0.065 53.158 53.050 0.290 0.000 0.885 104 N CB 1.764 40.413 38.487 0.270 0.000 1.421 104 N HN 0.859 nan 8.380 nan 0.000 0.503 105 T N -0.819 113.823 114.554 0.147 0.000 3.054 105 T HA 0.148 4.496 4.350 -0.004 0.000 0.255 105 T C 0.725 175.411 174.700 -0.025 0.000 1.035 105 T CA 0.112 62.204 62.100 -0.013 0.000 0.941 105 T CB 0.326 69.168 68.868 -0.043 0.000 1.026 105 T HN 0.230 nan 8.240 nan 0.000 0.533 106 D N 1.729 122.199 120.400 0.117 0.000 2.117 106 D HA -0.083 4.555 4.640 -0.004 0.000 0.197 106 D C 2.025 178.430 176.300 0.175 0.000 0.987 106 D CA 1.394 55.488 54.000 0.156 0.000 0.829 106 D CB -0.284 40.632 40.800 0.193 0.000 0.961 106 D HN 0.677 nan 8.370 nan 0.000 0.460 107 W N 1.899 123.279 121.300 0.134 0.000 2.358 107 W HA -0.096 4.562 4.660 -0.004 0.000 0.303 107 W C 1.986 178.639 176.519 0.223 0.000 1.208 107 W CA 0.252 57.710 57.345 0.188 0.000 1.274 107 W CB -1.369 28.214 29.460 0.205 0.000 1.138 107 W HN -0.053 nan 8.180 nan 0.000 0.515 108 I N 2.136 122.083 120.570 -1.038 0.000 2.315 108 I HA -0.059 4.108 4.170 -0.004 0.000 0.248 108 I C 2.577 178.468 176.117 -0.378 0.000 1.117 108 I CA 2.275 63.008 61.300 -0.946 0.000 1.404 108 I CB -0.798 36.497 38.000 -1.175 0.000 1.071 108 I HN -0.001 nan 8.210 nan 0.000 0.419 109 G N 0.598 109.288 108.800 -0.183 0.000 2.442 109 G HA2 -0.356 3.602 3.960 -0.004 0.000 0.219 109 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.219 109 G C 1.554 176.491 174.900 0.062 0.000 1.141 109 G CA 0.946 46.060 45.100 0.024 0.000 0.763 109 G HN 0.524 nan 8.290 nan 0.000 0.554 110 F N 0.702 120.647 119.950 -0.009 0.000 2.102 110 F HA 0.009 4.534 4.527 -0.004 0.000 0.298 110 F C 2.275 178.061 175.800 -0.023 0.000 1.105 110 F CA 0.900 58.919 58.000 0.032 0.000 1.239 110 F CB -0.220 38.829 39.000 0.082 0.000 0.991 110 F HN 0.043 nan 8.300 nan 0.000 0.474 111 L N 1.097 122.271 121.223 -0.080 0.000 2.017 111 L HA -0.194 4.144 4.340 -0.004 0.000 0.208 111 L C 2.393 179.042 176.870 -0.367 0.000 1.073 111 L CA 1.748 56.462 54.840 -0.210 0.000 0.745 111 L CB -1.215 40.827 42.059 -0.028 0.000 0.894 111 L HN 0.130 nan 8.230 nan 0.000 0.432 112 K N -0.807 119.315 120.400 -0.463 0.000 2.063 112 K HA -0.160 4.158 4.320 -0.004 0.000 0.208 112 K C 2.179 178.434 176.600 -0.576 0.000 1.048 112 K CA 1.693 57.539 56.287 -0.735 0.000 0.928 112 K CB -0.222 31.441 32.500 -1.395 0.000 0.713 112 K HN 0.494 nan 8.250 nan 0.000 0.442 113 S N 1.119 116.618 115.700 -0.335 0.000 2.406 113 S HA -0.107 4.361 4.470 -0.004 0.000 0.228 113 S C 1.976 176.452 174.600 -0.206 0.000 1.020 113 S CA 0.623 58.770 58.200 -0.088 0.000 0.965 113 S CB -0.235 63.005 63.200 0.067 0.000 0.798 113 S HN 0.172 nan 8.310 nan 0.000 0.488 114 L N 2.052 123.051 121.223 -0.374 0.000 2.141 114 L HA 0.227 4.565 4.340 -0.004 0.000 0.209 114 L C 2.330 179.064 176.870 -0.227 0.000 1.094 114 L CA 1.732 56.360 54.840 -0.354 0.000 0.763 114 L CB -0.873 40.850 42.059 -0.560 0.000 0.908 114 L HN 0.382 nan 8.230 nan 0.000 0.437 115 K N -0.787 119.471 120.400 -0.236 0.000 2.442 115 K HA -0.109 4.209 4.320 -0.004 0.000 0.198 115 K C 1.883 178.397 176.600 -0.142 0.000 1.044 115 K CA 1.078 57.257 56.287 -0.180 0.000 0.948 115 K CB -0.099 32.273 32.500 -0.214 0.000 0.762 115 K HN 0.554 nan 8.250 nan 0.000 0.472 116 S N -0.554 115.065 115.700 -0.136 0.000 2.562 116 S HA 0.029 4.497 4.470 -0.004 0.000 0.221 116 S C 1.431 175.986 174.600 -0.075 0.000 0.975 116 S CA 0.242 58.383 58.200 -0.098 0.000 0.918 116 S CB 0.070 63.220 63.200 -0.083 0.000 0.772 116 S HN 0.365 nan 8.310 nan 0.000 0.531 117 L N -0.454 120.722 121.223 -0.077 0.000 2.902 117 L HA 0.551 4.888 4.340 -0.004 0.000 0.254 117 L C -0.282 176.559 176.870 -0.048 0.000 1.115 117 L CA 0.142 54.950 54.840 -0.054 0.000 0.947 117 L CB 0.566 42.598 42.059 -0.045 0.000 1.369 117 L HN 0.218 nan 8.230 nan 0.000 0.538 118 I N 1.576 122.108 120.570 -0.063 0.000 2.476 118 I HA 0.213 4.381 4.170 -0.004 0.000 0.281 118 I C -1.567 174.516 176.117 -0.057 0.000 1.040 118 I CA -1.439 59.832 61.300 -0.049 0.000 1.094 118 I CB 2.307 40.282 38.000 -0.041 0.000 1.219 118 I HN -0.199 nan 8.210 nan 0.000 0.450 119 P HA -0.107 nan 4.420 nan 0.000 0.215 119 P C 0.287 177.562 177.300 -0.042 0.000 1.157 119 P CA 1.436 64.508 63.100 -0.048 0.000 0.868 119 P CB 0.538 32.217 31.700 -0.036 0.000 0.788 120 E N -1.516 118.668 120.200 -0.026 0.000 2.234 120 E HA 0.290 4.638 4.350 -0.004 0.000 0.266 120 E C -0.279 176.319 176.600 -0.003 0.000 0.877 120 E CA -0.471 55.919 56.400 -0.015 0.000 0.758 120 E CB 2.190 31.885 29.700 -0.009 0.000 1.170 120 E HN -0.303 nan 8.360 nan 0.000 0.415 121 V N 4.167 124.085 119.914 0.006 0.000 3.660 121 V HA 0.206 4.324 4.120 -0.004 0.000 0.276 121 V C 0.479 176.590 176.094 0.029 0.000 1.317 121 V CA 0.132 62.447 62.300 0.025 0.000 1.097 121 V CB -0.281 31.568 31.823 0.044 0.000 0.863 121 V HN 0.563 nan 8.190 nan 0.000 0.438 122 K N 1.171 121.581 120.400 0.018 0.000 2.511 122 K HA -0.108 4.210 4.320 -0.004 0.000 0.280 122 K C 0.865 177.477 176.600 0.019 0.000 1.008 122 K CA 1.171 57.467 56.287 0.014 0.000 1.050 122 K CB 0.031 32.535 32.500 0.007 0.000 0.889 122 K HN 0.544 nan 8.250 nan 0.000 0.484 123 E N 0.648 120.859 120.200 0.019 0.000 3.870 123 E HA -0.260 4.087 4.350 -0.004 0.000 0.329 123 E C -0.765 175.860 176.600 0.042 0.000 0.702 123 E CA 1.401 57.816 56.400 0.024 0.000 1.174 123 E CB -0.411 29.301 29.700 0.020 0.000 1.619 123 E HN 0.616 nan 8.360 nan 0.000 0.441 124 K N 1.216 121.645 120.400 0.048 0.000 2.237 124 K HA 0.250 4.567 4.320 -0.004 0.000 0.270 124 K C 0.078 176.736 176.600 0.098 0.000 1.015 124 K CA 0.409 56.736 56.287 0.067 0.000 0.949 124 K CB 0.993 33.529 32.500 0.060 0.000 0.976 124 K HN 0.108 nan 8.250 nan 0.000 0.472 125 S N 2.740 118.522 115.700 0.137 0.000 2.525 125 S HA 0.517 4.985 4.470 -0.004 0.000 0.278 125 S C -0.023 174.703 174.600 0.210 0.000 1.234 125 S CA -0.836 57.507 58.200 0.239 0.000 1.058 125 S CB 0.454 63.858 63.200 0.340 0.000 0.983 125 S HN 0.426 nan 8.310 nan 0.000 0.495 126 I N 2.657 123.386 120.570 0.265 0.000 2.582 126 I HA 0.363 4.531 4.170 -0.004 0.000 0.292 126 I C -1.182 175.078 176.117 0.239 0.000 1.066 126 I CA -1.099 60.314 61.300 0.188 0.000 1.053 126 I CB 2.045 40.129 38.000 0.140 0.000 1.241 126 I HN 0.547 nan 8.210 nan 0.000 0.421 127 L N 7.836 129.124 121.223 0.108 0.000 2.265 127 L HA 0.543 4.880 4.340 -0.004 0.000 0.289 127 L C -0.846 176.068 176.870 0.073 0.000 1.033 127 L CA -0.244 54.646 54.840 0.083 0.000 0.814 127 L CB 1.361 43.366 42.059 -0.090 0.000 1.203 127 L HN 0.338 nan 8.230 nan 0.000 0.423 128 V N 6.833 126.811 119.914 0.108 0.000 2.370 128 V HA 0.378 4.496 4.120 -0.004 0.000 0.279 128 V C 0.175 176.357 176.094 0.146 0.000 1.029 128 V CA -0.525 61.827 62.300 0.087 0.000 0.870 128 V CB 1.414 33.256 31.823 0.032 0.000 0.984 128 V HN 0.620 nan 8.190 nan 0.000 0.451 129 L N 5.119 126.446 121.223 0.173 0.000 2.264 129 L HA 0.799 5.136 4.340 -0.004 0.000 0.289 129 L C 0.685 177.704 176.870 0.249 0.000 1.044 129 L CA -0.077 54.954 54.840 0.318 0.000 0.807 129 L CB 1.081 43.330 42.059 0.317 0.000 1.192 129 L HN 0.920 nan 8.230 nan 0.000 0.425 130 G N 2.655 111.582 108.800 0.212 0.000 3.055 130 G HA2 0.110 4.068 3.960 -0.004 0.000 0.686 130 G HA3 0.110 4.068 3.960 -0.004 0.000 0.686 130 G C -0.303 174.587 174.900 -0.017 0.000 1.087 130 G CA -0.298 44.830 45.100 0.047 0.000 0.779 130 G HN 0.902 nan 8.290 nan 0.000 0.599 131 A N 1.481 124.255 122.820 -0.078 0.000 2.631 131 A HA 0.796 5.114 4.320 -0.004 0.000 0.294 131 A C 1.308 178.872 177.584 -0.034 0.000 1.156 131 A CA 1.157 53.160 52.037 -0.057 0.000 0.963 131 A CB -0.074 18.875 19.000 -0.085 0.000 1.202 131 A HN 2.169 nan 8.150 nan 0.000 0.523 132 G N -1.198 107.589 108.800 -0.022 0.000 2.510 132 G HA2 0.416 4.373 3.960 -0.004 0.000 0.280 132 G HA3 0.416 4.373 3.960 -0.004 0.000 0.280 132 G C 1.145 176.053 174.900 0.013 0.000 1.386 132 G CA 0.115 45.212 45.100 -0.004 0.000 1.047 132 G HN 0.506 nan 8.290 nan 0.000 0.527 133 G N -0.312 108.502 108.800 0.025 0.000 2.469 133 G HA2 -0.006 3.951 3.960 -0.004 0.000 0.220 133 G HA3 -0.006 3.951 3.960 -0.004 0.000 0.220 133 G C 1.887 176.811 174.900 0.041 0.000 1.136 133 G CA 1.770 46.893 45.100 0.040 0.000 0.759 133 G HN 0.952 nan 8.290 nan 0.000 0.562 134 A N 0.965 123.808 122.820 0.038 0.000 2.067 134 A HA 0.071 4.388 4.320 -0.004 0.000 0.219 134 A C 2.647 180.234 177.584 0.005 0.000 1.158 134 A CA 2.182 54.244 52.037 0.042 0.000 0.661 134 A CB -0.436 18.597 19.000 0.054 0.000 0.801 134 A HN 0.707 nan 8.150 nan 0.000 0.452 135 S N -0.505 115.185 115.700 -0.016 0.000 2.446 135 S HA -0.066 4.402 4.470 -0.004 0.000 0.225 135 S C 1.887 176.411 174.600 -0.127 0.000 1.016 135 S CA 0.623 58.781 58.200 -0.071 0.000 0.943 135 S CB -0.339 62.828 63.200 -0.054 0.000 0.786 135 S HN 0.584 nan 8.310 nan 0.000 0.508 136 R N 1.653 122.110 120.500 -0.072 0.000 2.112 136 R HA -0.095 4.243 4.340 -0.004 0.000 0.242 136 R C 2.743 178.965 176.300 -0.131 0.000 1.137 136 R CA 1.795 57.840 56.100 -0.091 0.000 0.944 136 R CB -0.949 29.380 30.300 0.048 0.000 0.857 136 R HN 0.579 nan 8.270 nan 0.000 0.435 137 A N 0.348 123.149 122.820 -0.032 0.000 1.877 137 A HA -0.119 4.198 4.320 -0.004 0.000 0.216 137 A C 2.386 179.957 177.584 -0.022 0.000 1.186 137 A CA 1.554 53.625 52.037 0.058 0.000 0.620 137 A CB -0.566 18.520 19.000 0.144 0.000 0.822 137 A HN 0.148 nan 8.150 nan 0.000 0.443 138 V N 0.193 119.957 119.914 -0.249 0.000 2.295 138 V HA -0.270 3.848 4.120 -0.004 0.000 0.246 138 V C 2.428 178.254 176.094 -0.447 0.000 1.049 138 V CA 2.058 63.968 62.300 -0.649 0.000 1.024 138 V CB -0.690 30.666 31.823 -0.779 0.000 0.648 138 V HN 0.569 nan 8.190 nan 0.000 0.447 139 I N -0.987 119.362 120.570 -0.368 0.000 2.226 139 I HA -0.292 3.875 4.170 -0.004 0.000 0.245 139 I C 2.433 178.303 176.117 -0.412 0.000 1.100 139 I CA 2.064 63.121 61.300 -0.403 0.000 1.374 139 I CB -0.420 37.249 38.000 -0.552 0.000 1.057 139 I HN 0.401 nan 8.210 nan 0.000 0.413 140 Y N 1.686 121.653 120.300 -0.556 0.000 2.181 140 Y HA -0.268 4.280 4.550 -0.003 0.000 0.288 140 Y C 2.485 178.309 175.900 -0.127 0.000 1.146 140 Y CA 1.430 59.325 58.100 -0.341 0.000 1.164 140 Y CB -0.350 37.970 38.460 -0.235 0.000 0.982 140 Y HN 0.109 nan 8.280 nan 0.000 0.515 141 A N 0.584 123.479 122.820 0.126 0.000 1.877 141 A HA -0.161 4.157 4.320 -0.004 0.000 0.216 141 A C 2.291 179.938 177.584 0.105 0.000 1.186 141 A CA 1.932 54.127 52.037 0.263 0.000 0.620 141 A CB -1.170 18.136 19.000 0.510 0.000 0.822 141 A HN 0.561 nan 8.150 nan 0.000 0.443 142 L N -0.535 120.713 121.223 0.041 0.000 2.046 142 L HA -0.161 4.177 4.340 -0.004 0.000 0.208 142 L C 2.539 179.389 176.870 -0.034 0.000 1.077 142 L CA 1.158 56.026 54.840 0.047 0.000 0.747 142 L CB -0.690 41.382 42.059 0.021 0.000 0.896 142 L HN 0.248 nan 8.230 nan 0.000 0.432 143 V N 0.158 120.004 119.914 -0.114 0.000 2.295 143 V HA -0.313 3.805 4.120 -0.004 0.000 0.246 143 V C 2.574 178.582 176.094 -0.144 0.000 1.049 143 V CA 1.979 64.209 62.300 -0.117 0.000 1.024 143 V CB -0.613 31.144 31.823 -0.110 0.000 0.648 143 V HN 0.459 nan 8.190 nan 0.000 0.447 144 K N 0.127 120.374 120.400 -0.255 0.000 2.103 144 K HA -0.212 4.106 4.320 -0.004 0.000 0.207 144 K C 1.667 178.211 176.600 -0.092 0.000 1.048 144 K CA 1.558 57.697 56.287 -0.248 0.000 0.930 144 K CB -0.035 32.220 32.500 -0.408 0.000 0.716 144 K HN 0.390 nan 8.250 nan 0.000 0.444 145 E N -0.420 119.760 120.200 -0.034 0.000 2.445 145 E HA 0.047 4.395 4.350 -0.004 0.000 0.189 145 E C 0.671 177.270 176.600 -0.001 0.000 1.069 145 E CA 0.665 57.071 56.400 0.009 0.000 0.871 145 E CB 0.416 30.148 29.700 0.052 0.000 0.991 145 E HN 0.565 nan 8.360 nan 0.000 0.481 146 G N 1.078 109.865 108.800 -0.021 0.000 2.176 146 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.252 146 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.252 146 G C 0.409 175.305 174.900 -0.006 0.000 1.024 146 G CA 0.287 45.377 45.100 -0.017 0.000 0.755 146 G HN 0.517 nan 8.290 nan 0.000 0.507 147 A N -0.413 122.407 122.820 -0.000 0.000 2.279 147 A HA 0.752 5.070 4.320 -0.004 0.000 0.303 147 A C 0.525 178.104 177.584 -0.009 0.000 1.108 147 A CA -0.414 51.632 52.037 0.016 0.000 0.830 147 A CB 0.681 19.708 19.000 0.044 0.000 1.106 147 A HN 0.338 nan 8.150 nan 0.000 0.493 148 K N 1.233 121.635 120.400 0.002 0.000 2.267 148 K HA 0.420 4.738 4.320 -0.004 0.000 0.282 148 K C -1.207 175.342 176.600 -0.084 0.000 1.078 148 K CA -0.230 56.017 56.287 -0.067 0.000 0.903 148 K CB 1.191 33.671 32.500 -0.032 0.000 1.111 148 K HN 0.376 nan 8.250 nan 0.000 0.475 149 V N 5.058 124.874 119.914 -0.163 0.000 2.394 149 V HA 0.340 4.458 4.120 -0.004 0.000 0.282 149 V C -0.499 175.451 176.094 -0.241 0.000 1.031 149 V CA -0.650 61.586 62.300 -0.106 0.000 0.881 149 V CB 0.403 32.186 31.823 -0.068 0.000 0.982 149 V HN 0.487 nan 8.190 nan 0.000 0.451 150 F N 5.218 125.173 119.950 0.008 0.000 2.436 150 F HA 0.655 5.180 4.527 -0.004 0.000 0.340 150 F C -0.185 175.634 175.800 0.031 0.000 1.113 150 F CA -0.675 57.337 58.000 0.019 0.000 1.022 150 F CB 1.686 40.694 39.000 0.013 0.000 1.128 150 F HN 0.278 nan 8.300 nan 0.000 0.466 151 L N 4.220 125.559 121.223 0.193 0.000 2.346 151 L HA 0.593 4.930 4.340 -0.004 0.000 0.276 151 L C -1.674 175.312 176.870 0.193 0.000 1.006 151 L CA -0.746 54.181 54.840 0.146 0.000 0.817 151 L CB 1.437 43.531 42.059 0.059 0.000 1.272 151 L HN 0.707 nan 8.230 nan 0.000 0.421 152 W N 5.846 127.165 121.300 0.031 0.000 2.936 152 W HA 0.649 5.307 4.660 -0.004 0.000 0.338 152 W C -1.300 175.235 176.519 0.026 0.000 1.121 152 W CA -0.405 56.953 57.345 0.023 0.000 1.209 152 W CB 1.584 31.043 29.460 -0.001 0.000 1.420 152 W HN 0.639 nan 8.180 nan 0.000 0.516 153 N N 2.029 119.732 118.700 -1.662 0.000 2.396 153 N HA 0.296 5.034 4.740 -0.004 0.000 0.275 153 N C 0.929 175.265 175.510 -1.957 0.000 1.218 153 N CA -0.621 51.460 53.050 -1.615 0.000 0.812 153 N CB 1.637 39.736 38.487 -0.647 0.000 1.592 153 N HN 0.539 nan 8.380 nan 0.000 0.480 154 R N -0.328 119.402 120.500 -1.284 0.000 2.096 154 R HA -0.077 4.261 4.340 -0.004 0.000 0.240 154 R C 0.149 176.315 176.300 -0.224 0.000 1.139 154 R CA 1.638 57.509 56.100 -0.381 0.000 0.952 154 R CB -1.171 29.106 30.300 -0.038 0.000 0.854 154 R HN 0.593 nan 8.270 nan 0.000 0.436 155 T N -1.696 112.704 114.554 -0.256 0.000 2.770 155 T HA 0.289 4.637 4.350 -0.004 0.000 0.297 155 T C 0.480 175.069 174.700 -0.186 0.000 0.997 155 T CA -0.971 61.040 62.100 -0.148 0.000 0.949 155 T CB 2.180 70.993 68.868 -0.093 0.000 0.941 155 T HN 0.196 nan 8.240 nan 0.000 0.457 156 K N 1.620 121.938 120.400 -0.136 0.000 2.218 156 K HA -0.193 4.124 4.320 -0.004 0.000 0.205 156 K C 2.068 178.616 176.600 -0.086 0.000 1.046 156 K CA 1.214 57.431 56.287 -0.116 0.000 0.933 156 K CB 0.020 32.492 32.500 -0.046 0.000 0.728 156 K HN 0.773 nan 8.250 nan 0.000 0.454 157 E N 1.387 121.546 120.200 -0.069 0.000 2.058 157 E HA -0.245 4.102 4.350 -0.004 0.000 0.194 157 E C 1.642 178.211 176.600 -0.051 0.000 0.997 157 E CA 1.555 57.926 56.400 -0.048 0.000 0.801 157 E CB 0.055 29.733 29.700 -0.037 0.000 0.746 157 E HN 0.255 nan 8.360 nan 0.000 0.450 158 K N -0.257 120.100 120.400 -0.071 0.000 2.097 158 K HA -0.093 4.225 4.320 -0.004 0.000 0.206 158 K C 2.115 178.682 176.600 -0.054 0.000 1.049 158 K CA 1.035 57.286 56.287 -0.060 0.000 0.933 158 K CB -0.115 32.339 32.500 -0.077 0.000 0.717 158 K HN 0.144 nan 8.250 nan 0.000 0.442 159 A N 1.146 123.915 122.820 -0.086 0.000 1.898 159 A HA -0.129 4.188 4.320 -0.004 0.000 0.216 159 A C 2.017 179.588 177.584 -0.021 0.000 1.181 159 A CA 1.201 53.201 52.037 -0.063 0.000 0.620 159 A CB -0.484 18.455 19.000 -0.101 0.000 0.819 159 A HN 0.207 nan 8.150 nan 0.000 0.442 160 I N -0.759 119.795 120.570 -0.026 0.000 2.286 160 I HA -0.247 3.920 4.170 -0.004 0.000 0.248 160 I C 2.503 178.618 176.117 -0.004 0.000 1.115 160 I CA 1.734 63.028 61.300 -0.011 0.000 1.392 160 I CB -0.175 37.816 38.000 -0.014 0.000 1.065 160 I HN 0.229 nan 8.210 nan 0.000 0.418 161 K N 1.475 121.871 120.400 -0.007 0.000 2.026 161 K HA -0.111 4.206 4.320 -0.004 0.000 0.208 161 K C 1.987 178.596 176.600 0.015 0.000 1.048 161 K CA 1.565 57.850 56.287 -0.003 0.000 0.929 161 K CB -0.420 32.077 32.500 -0.006 0.000 0.713 161 K HN 0.198 nan 8.250 nan 0.000 0.439 162 L N -0.021 121.229 121.223 0.045 0.000 2.131 162 L HA -0.126 4.212 4.340 -0.004 0.000 0.210 162 L C 2.161 179.110 176.870 0.133 0.000 1.092 162 L CA 1.136 56.051 54.840 0.125 0.000 0.759 162 L CB -0.509 41.640 42.059 0.151 0.000 0.903 162 L HN 0.266 nan 8.230 nan 0.000 0.435 163 A N -0.843 122.019 122.820 0.070 0.000 2.216 163 A HA -0.192 4.125 4.320 -0.004 0.000 0.214 163 A C 2.094 179.688 177.584 0.016 0.000 1.160 163 A CA 1.116 53.185 52.037 0.053 0.000 0.725 163 A CB -0.266 18.748 19.000 0.023 0.000 0.784 163 A HN 0.514 nan 8.150 nan 0.000 0.472 164 Q N -1.206 118.589 119.800 -0.008 0.000 2.302 164 Q HA 0.030 4.368 4.340 -0.004 0.000 0.202 164 Q C 1.991 177.926 176.000 -0.108 0.000 0.936 164 Q CA 1.189 56.964 55.803 -0.047 0.000 0.886 164 Q CB 0.057 28.768 28.738 -0.045 0.000 0.986 164 Q HN 0.676 nan 8.270 nan 0.000 0.487 165 K N -0.551 119.748 120.400 -0.168 0.000 2.323 165 K HA 0.088 4.406 4.320 -0.004 0.000 0.197 165 K C -0.613 175.567 176.600 -0.700 0.000 1.043 165 K CA 0.290 56.311 56.287 -0.442 0.000 0.997 165 K CB 0.570 32.740 32.500 -0.550 0.000 0.807 165 K HN -0.098 nan 8.250 nan 0.000 0.497 166 F N 0.998 120.936 119.950 -0.020 0.000 2.576 166 F HA 0.350 4.874 4.527 -0.004 0.000 0.313 166 F C -2.384 173.389 175.800 -0.045 0.000 1.078 166 F CA -2.856 55.127 58.000 -0.028 0.000 0.921 166 F CB 1.790 40.778 39.000 -0.020 0.000 1.232 166 F HN -0.139 nan 8.300 nan 0.000 0.459 167 P HA 0.256 nan 4.420 nan 0.000 0.277 167 P C -1.410 175.892 177.300 0.004 0.000 1.354 167 P CA 0.145 63.266 63.100 0.036 0.000 0.891 167 P CB 0.445 32.148 31.700 0.004 0.000 1.058 168 L N 0.670 121.885 121.223 -0.015 0.000 2.600 168 L HA 0.653 4.990 4.340 -0.004 0.000 0.257 168 L C -1.029 175.786 176.870 -0.091 0.000 1.048 168 L CA -1.148 53.647 54.840 -0.076 0.000 0.869 168 L CB 1.992 44.029 42.059 -0.036 0.000 1.482 168 L HN 0.214 nan 8.230 nan 0.000 0.408 169 E N 0.935 121.038 120.200 -0.161 0.000 2.129 169 E HA 0.557 4.905 4.350 -0.004 0.000 0.268 169 E C -1.271 175.342 176.600 0.021 0.000 0.900 169 E CA -0.663 55.678 56.400 -0.099 0.000 0.755 169 E CB 2.147 31.726 29.700 -0.202 0.000 1.117 169 E HN 0.530 nan 8.360 nan 0.000 0.410 170 V N 4.484 124.427 119.914 0.047 0.000 2.614 170 V HA 0.171 4.289 4.120 -0.004 0.000 0.291 170 V C 0.151 176.325 176.094 0.132 0.000 1.049 170 V CA -0.317 62.031 62.300 0.079 0.000 1.038 170 V CB 1.281 33.128 31.823 0.040 0.000 0.980 170 V HN 0.484 nan 8.190 nan 0.000 0.481 171 V N 3.929 123.953 119.914 0.183 0.000 2.864 171 V HA 0.339 4.456 4.120 -0.004 0.000 0.314 171 V C 0.672 176.913 176.094 0.246 0.000 1.073 171 V CA -0.643 61.781 62.300 0.206 0.000 0.956 171 V CB 1.909 33.865 31.823 0.222 0.000 1.023 171 V HN 0.853 nan 8.190 nan 0.000 0.435 172 N N 0.937 119.756 118.700 0.199 0.000 2.300 172 N HA -0.015 4.723 4.740 -0.004 0.000 0.179 172 N C 0.379 176.094 175.510 0.342 0.000 1.016 172 N CA 0.973 54.161 53.050 0.231 0.000 0.876 172 N CB 0.219 38.789 38.487 0.137 0.000 0.979 172 N HN 0.821 nan 8.380 nan 0.000 0.432 173 S N -1.875 113.931 115.700 0.176 0.000 2.556 173 S HA 0.438 4.906 4.470 -0.004 0.000 0.271 173 S C -2.507 171.951 174.600 -0.237 0.000 1.135 173 S CA -1.369 56.788 58.200 -0.072 0.000 0.858 173 S CB 2.180 65.338 63.200 -0.069 0.000 1.114 173 S HN -0.273 nan 8.310 nan 0.000 0.468 174 P HA -0.145 nan 4.420 nan 0.000 0.215 174 P C 1.383 178.428 177.300 -0.424 0.000 1.157 174 P CA 1.483 64.234 63.100 -0.582 0.000 0.868 174 P CB -0.023 31.086 31.700 -0.985 0.000 0.788 175 E N 0.345 120.369 120.200 -0.293 0.000 2.267 175 E HA -0.243 4.105 4.350 -0.004 0.000 0.197 175 E C 1.846 178.373 176.600 -0.122 0.000 0.998 175 E CA 1.044 57.353 56.400 -0.152 0.000 0.830 175 E CB -1.007 28.662 29.700 -0.051 0.000 0.751 175 E HN 0.429 nan 8.360 nan 0.000 0.491 176 E N 0.994 121.122 120.200 -0.121 0.000 2.160 176 E HA -0.148 4.200 4.350 -0.004 0.000 0.195 176 E C 1.662 178.190 176.600 -0.120 0.000 0.991 176 E CA 1.896 58.247 56.400 -0.081 0.000 0.810 176 E CB 0.282 29.959 29.700 -0.038 0.000 0.742 176 E HN 0.280 nan 8.360 nan 0.000 0.466 177 V N -2.323 117.471 119.914 -0.201 0.000 3.276 177 V HA 0.172 4.290 4.120 -0.004 0.000 0.319 177 V C 1.446 177.367 176.094 -0.288 0.000 1.476 177 V CA -0.275 61.840 62.300 -0.309 0.000 1.097 177 V CB 0.145 31.612 31.823 -0.594 0.000 0.988 177 V HN 0.064 nan 8.190 nan 0.000 0.473 178 I N 2.275 122.719 120.570 -0.210 0.000 2.194 178 I HA -0.216 3.951 4.170 -0.004 0.000 0.246 178 I C 1.964 178.099 176.117 0.030 0.000 1.093 178 I CA 2.235 63.455 61.300 -0.134 0.000 1.355 178 I CB -0.116 37.839 38.000 -0.074 0.000 1.046 178 I HN 0.369 nan 8.210 nan 0.000 0.413 179 D N -0.237 120.161 120.400 -0.004 0.000 2.347 179 D HA -0.132 4.505 4.640 -0.004 0.000 0.215 179 D C 1.910 178.200 176.300 -0.017 0.000 0.976 179 D CA 0.535 54.541 54.000 0.010 0.000 0.884 179 D CB -0.087 40.702 40.800 -0.018 0.000 0.915 179 D HN 0.469 nan 8.370 nan 0.000 0.526 180 K N 1.197 121.547 120.400 -0.083 0.000 2.379 180 K HA 0.019 4.337 4.320 -0.004 0.000 0.194 180 K C 0.472 177.007 176.600 -0.108 0.000 1.031 180 K CA 0.119 56.338 56.287 -0.112 0.000 1.037 180 K CB 0.630 33.008 32.500 -0.204 0.000 0.824 180 K HN -0.023 nan 8.250 nan 0.000 0.516 181 V N -0.344 119.512 119.914 -0.096 0.000 2.630 181 V HA 0.311 4.429 4.120 -0.004 0.000 0.305 181 V C 0.206 176.360 176.094 0.099 0.000 1.046 181 V CA -0.788 61.488 62.300 -0.040 0.000 0.934 181 V CB 1.825 33.567 31.823 -0.135 0.000 1.003 181 V HN -0.003 nan 8.190 nan 0.000 0.451 182 Q N 2.002 121.862 119.800 0.101 0.000 2.339 182 Q HA 0.362 4.700 4.340 -0.004 0.000 0.205 182 Q C 0.128 176.201 176.000 0.122 0.000 0.925 182 Q CA 0.633 56.524 55.803 0.146 0.000 0.898 182 Q CB 0.604 29.398 28.738 0.094 0.000 1.013 182 Q HN 0.746 nan 8.270 nan 0.000 0.504 183 V N 0.945 120.890 119.914 0.052 0.000 2.656 183 V HA 0.472 4.589 4.120 -0.004 0.000 0.307 183 V C -0.682 175.392 176.094 -0.034 0.000 1.051 183 V CA -0.775 61.538 62.300 0.022 0.000 0.893 183 V CB 2.179 34.042 31.823 0.067 0.000 0.999 183 V HN 0.081 nan 8.190 nan 0.000 0.426 184 I N 4.044 124.575 120.570 -0.065 0.000 2.436 184 I HA 0.594 4.762 4.170 -0.004 0.000 0.289 184 I C -0.987 175.147 176.117 0.028 0.000 1.010 184 I CA -0.824 60.435 61.300 -0.068 0.000 1.098 184 I CB 2.124 40.033 38.000 -0.150 0.000 1.266 184 I HN 0.280 nan 8.210 nan 0.000 0.434 185 V N 4.749 124.704 119.914 0.068 0.000 2.483 185 V HA 0.346 4.463 4.120 -0.004 0.000 0.297 185 V C -0.375 175.789 176.094 0.117 0.000 1.027 185 V CA -0.752 61.619 62.300 0.119 0.000 0.855 185 V CB 1.893 33.815 31.823 0.164 0.000 0.995 185 V HN 0.731 nan 8.190 nan 0.000 0.424 186 N N 2.595 121.370 118.700 0.126 0.000 2.438 186 N HA 0.405 5.143 4.740 -0.004 0.000 0.282 186 N C 0.675 176.258 175.510 0.122 0.000 1.037 186 N CA 0.232 53.367 53.050 0.141 0.000 0.942 186 N CB 1.847 40.418 38.487 0.140 0.000 1.136 186 N HN 0.780 nan 8.380 nan 0.000 0.481 187 T N -1.435 113.190 114.554 0.118 0.000 3.043 187 T HA 0.138 4.486 4.350 -0.004 0.000 0.272 187 T C 0.706 175.459 174.700 0.089 0.000 0.990 187 T CA 0.044 62.196 62.100 0.086 0.000 0.897 187 T CB -0.683 68.213 68.868 0.046 0.000 1.111 187 T HN 0.524 nan 8.240 nan 0.000 0.529 188 T N 0.391 115.016 114.554 0.119 0.000 2.824 188 T HA 0.430 4.778 4.350 -0.004 0.000 0.277 188 T C 1.449 176.202 174.700 0.089 0.000 0.975 188 T CA 0.099 62.266 62.100 0.111 0.000 0.966 188 T CB 1.400 70.368 68.868 0.166 0.000 1.054 188 T HN 0.182 nan 8.240 nan 0.000 0.533 189 S N -0.535 115.208 115.700 0.071 0.000 2.558 189 S HA 0.128 4.595 4.470 -0.004 0.000 0.217 189 S C 0.658 175.288 174.600 0.050 0.000 0.975 189 S CA -0.489 57.739 58.200 0.046 0.000 0.912 189 S CB -0.488 62.730 63.200 0.030 0.000 0.776 189 S HN 0.602 nan 8.310 nan 0.000 0.526 190 V N 2.584 122.546 119.914 0.081 0.000 2.450 190 V HA 0.518 4.636 4.120 -0.004 0.000 0.281 190 V C 1.408 177.548 176.094 0.077 0.000 1.019 190 V CA 0.948 63.298 62.300 0.083 0.000 1.062 190 V CB -0.136 31.760 31.823 0.121 0.000 0.979 190 V HN 0.707 nan 8.190 nan 0.000 0.477 191 G N 3.597 112.426 108.800 0.048 0.000 2.551 191 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.186 191 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.186 191 G C 0.591 175.490 174.900 -0.000 0.000 1.002 191 G CA 0.060 45.183 45.100 0.038 0.000 0.723 191 G HN 0.537 nan 8.290 nan 0.000 0.481 192 L N -0.232 120.982 121.223 -0.014 0.000 2.083 192 L HA 0.164 4.502 4.340 -0.004 0.000 0.209 192 L C 1.224 178.077 176.870 -0.028 0.000 1.083 192 L CA 1.104 55.916 54.840 -0.046 0.000 0.752 192 L CB -0.182 41.852 42.059 -0.043 0.000 0.899 192 L HN 0.014 nan 8.230 nan 0.000 0.433 193 K N -0.498 119.897 120.400 -0.008 0.000 2.164 193 K HA 0.155 4.473 4.320 -0.004 0.000 0.258 193 K C 0.246 176.847 176.600 0.003 0.000 0.951 193 K CA -0.333 55.953 56.287 -0.001 0.000 0.844 193 K CB 1.309 33.810 32.500 0.003 0.000 1.099 193 K HN -0.191 nan 8.250 nan 0.000 0.435 194 D N 1.120 121.522 120.400 0.003 0.000 2.218 194 D HA -0.123 4.515 4.640 -0.004 0.000 0.204 194 D C 0.553 176.853 176.300 0.001 0.000 0.976 194 D CA 1.126 55.128 54.000 0.004 0.000 0.853 194 D CB 0.243 41.045 40.800 0.004 0.000 0.939 194 D HN 0.533 nan 8.370 nan 0.000 0.481 195 E N 0.517 120.718 120.200 0.000 0.000 2.427 195 E HA 0.004 4.352 4.350 -0.004 0.000 0.196 195 E C -0.148 176.448 176.600 -0.006 0.000 1.028 195 E CA 0.336 56.734 56.400 -0.003 0.000 0.864 195 E CB 0.014 29.713 29.700 -0.001 0.000 0.813 195 E HN 0.256 nan 8.360 nan 0.000 0.514 196 D N 1.813 122.213 120.400 -0.001 0.000 2.424 196 D HA 0.043 4.681 4.640 -0.004 0.000 0.244 196 D C -1.976 174.313 176.300 -0.019 0.000 1.134 196 D CA -1.126 52.874 54.000 0.000 0.000 0.881 196 D CB 0.556 41.365 40.800 0.015 0.000 1.191 196 D HN 0.046 nan 8.370 nan 0.000 0.445 197 P HA 0.166 nan 4.420 nan 0.000 0.278 197 P C -0.450 176.760 177.300 -0.150 0.000 1.266 197 P CA -0.574 62.473 63.100 -0.088 0.000 0.807 197 P CB 1.130 32.786 31.700 -0.074 0.000 1.094 198 E N 0.336 120.338 120.200 -0.329 0.000 2.413 198 E HA 0.030 4.378 4.350 -0.004 0.000 0.263 198 E C 1.229 177.555 176.600 -0.456 0.000 1.015 198 E CA -0.067 55.897 56.400 -0.727 0.000 0.916 198 E CB 0.432 29.336 29.700 -1.326 0.000 0.947 198 E HN 0.339 nan 8.360 nan 0.000 0.440 199 I N 2.102 122.511 120.570 -0.269 0.000 2.394 199 I HA -0.161 4.007 4.170 -0.004 0.000 0.251 199 I C 0.734 176.836 176.117 -0.025 0.000 1.136 199 I CA 1.114 62.420 61.300 0.010 0.000 1.425 199 I CB -0.142 38.028 38.000 0.282 0.000 1.079 199 I HN 0.422 nan 8.210 nan 0.000 0.425 200 F N -2.144 117.665 119.950 -0.235 0.000 2.789 200 F HA 0.401 4.926 4.527 -0.004 0.000 0.319 200 F C -0.439 175.215 175.800 -0.243 0.000 1.168 200 F CA -1.809 56.053 58.000 -0.230 0.000 0.934 200 F CB 0.184 39.067 39.000 -0.196 0.000 1.375 200 F HN -0.338 nan 8.300 nan 0.000 0.480 201 N N 1.283 119.972 118.700 -0.018 0.000 2.410 201 N HA 0.010 4.747 4.740 -0.004 0.000 0.281 201 N C 0.388 175.881 175.510 -0.028 0.000 1.241 201 N CA 0.076 53.068 53.050 -0.096 0.000 0.998 201 N CB -0.394 38.102 38.487 0.015 0.000 1.376 201 N HN 0.604 nan 8.380 nan 0.000 0.490 202 Y N 0.966 121.036 120.300 -0.383 0.000 2.465 202 Y HA -0.150 4.398 4.550 -0.004 0.000 0.289 202 Y C 1.652 177.497 175.900 -0.092 0.000 1.150 202 Y CA 0.448 58.331 58.100 -0.362 0.000 1.293 202 Y CB -0.277 37.971 38.460 -0.353 0.000 0.977 202 Y HN 0.542 nan 8.280 nan 0.000 0.556 203 D N -0.564 119.893 120.400 0.095 0.000 2.309 203 D HA -0.103 4.535 4.640 -0.004 0.000 0.212 203 D C 1.853 178.214 176.300 0.101 0.000 0.968 203 D CA 0.545 54.590 54.000 0.076 0.000 0.882 203 D CB 0.183 41.006 40.800 0.037 0.000 0.918 203 D HN 0.212 nan 8.370 nan 0.000 0.503 204 L N 0.693 122.011 121.223 0.158 0.000 2.478 204 L HA 0.112 4.450 4.340 -0.004 0.000 0.223 204 L C 1.021 178.027 176.870 0.226 0.000 1.140 204 L CA 0.285 55.229 54.840 0.173 0.000 0.842 204 L CB -0.740 41.440 42.059 0.203 0.000 0.953 204 L HN -0.019 nan 8.230 nan 0.000 0.452 205 I N 0.706 121.435 120.570 0.266 0.000 2.648 205 I HA -0.088 4.080 4.170 -0.004 0.000 0.284 205 I C 0.586 176.821 176.117 0.197 0.000 1.153 205 I CA 0.433 61.948 61.300 0.358 0.000 1.426 205 I CB 0.323 38.466 38.000 0.238 0.000 1.381 205 I HN 0.070 nan 8.210 nan 0.000 0.571 206 K N 4.855 125.304 120.400 0.082 0.000 2.211 206 K HA 0.278 4.596 4.320 -0.004 0.000 0.237 206 K C 0.804 177.349 176.600 -0.092 0.000 1.002 206 K CA -0.950 55.240 56.287 -0.161 0.000 0.885 206 K CB 1.197 33.440 32.500 -0.428 0.000 1.136 206 K HN 0.310 nan 8.250 nan 0.000 0.448 207 K N 1.732 122.086 120.400 -0.077 0.000 2.211 207 K HA -0.155 4.163 4.320 -0.004 0.000 0.203 207 K C 0.615 177.194 176.600 -0.034 0.000 1.050 207 K CA 1.883 58.149 56.287 -0.035 0.000 0.945 207 K CB -0.044 32.437 32.500 -0.032 0.000 0.732 207 K HN 0.803 nan 8.250 nan 0.000 0.451 208 D N -1.105 119.242 120.400 -0.088 0.000 2.349 208 D HA -0.081 4.557 4.640 -0.004 0.000 0.224 208 D C -0.031 176.276 176.300 0.012 0.000 1.029 208 D CA -0.063 53.905 54.000 -0.054 0.000 0.879 208 D CB -0.497 40.256 40.800 -0.078 0.000 0.906 208 D HN 0.274 nan 8.370 nan 0.000 0.528 209 H N -0.399 118.671 119.070 0.001 0.000 2.615 209 H HA 0.334 4.888 4.556 -0.004 0.000 0.363 209 H C -0.433 174.898 175.328 0.004 0.000 1.148 209 H CA -0.669 55.382 56.048 0.004 0.000 1.401 209 H CB 1.741 31.509 29.762 0.011 0.000 1.461 209 H HN -0.189 nan 8.280 nan 0.000 0.588 210 V N 4.237 124.236 119.914 0.141 0.000 2.350 210 V HA 0.146 4.264 4.120 -0.004 0.000 0.285 210 V C -0.507 175.604 176.094 0.029 0.000 1.014 210 V CA -0.584 61.752 62.300 0.061 0.000 0.831 210 V CB 1.226 33.074 31.823 0.043 0.000 1.000 210 V HN 0.398 nan 8.190 nan 0.000 0.433 211 V N 5.926 125.851 119.914 0.019 0.000 2.370 211 V HA 0.579 4.697 4.120 -0.004 0.000 0.283 211 V C -0.164 175.937 176.094 0.011 0.000 1.023 211 V CA -0.580 61.718 62.300 -0.002 0.000 0.857 211 V CB 1.888 33.696 31.823 -0.026 0.000 0.985 211 V HN 0.627 nan 8.190 nan 0.000 0.443 212 V N 4.060 123.997 119.914 0.038 0.000 2.656 212 V HA 0.707 4.825 4.120 -0.004 0.000 0.307 212 V C -1.376 174.769 176.094 0.086 0.000 1.051 212 V CA -0.283 62.056 62.300 0.065 0.000 0.893 212 V CB 2.068 33.947 31.823 0.092 0.000 0.999 212 V HN 0.914 nan 8.190 nan 0.000 0.426 213 D N 4.202 124.649 120.400 0.079 0.000 2.502 213 D HA 0.361 4.999 4.640 -0.004 0.000 0.249 213 D C 0.633 176.999 176.300 0.110 0.000 1.092 213 D CA -0.391 53.658 54.000 0.082 0.000 0.839 213 D CB 2.012 42.837 40.800 0.041 0.000 1.264 213 D HN 0.599 nan 8.370 nan 0.000 0.511 214 I N 1.762 122.409 120.570 0.129 0.000 3.291 214 I HA 0.209 4.377 4.170 -0.004 0.000 0.279 214 I C 0.900 177.090 176.117 0.123 0.000 1.294 214 I CA 0.079 61.469 61.300 0.150 0.000 1.428 214 I CB -0.711 37.386 38.000 0.161 0.000 1.070 214 I HN 0.282 nan 8.210 nan 0.000 0.478 215 I N 1.932 122.546 120.570 0.072 0.000 2.556 215 I HA -0.084 4.084 4.170 -0.004 0.000 0.284 215 I C 1.269 177.408 176.117 0.037 0.000 1.114 215 I CA -0.380 60.921 61.300 0.002 0.000 1.418 215 I CB 0.641 38.611 38.000 -0.050 0.000 1.394 215 I HN 0.302 nan 8.210 nan 0.000 0.552 216 Y N 5.943 126.283 120.300 0.067 0.000 2.680 216 Y HA 0.046 4.594 4.550 -0.004 0.000 0.303 216 Y C 0.470 176.390 175.900 0.034 0.000 1.166 216 Y CA -0.447 57.684 58.100 0.052 0.000 1.344 216 Y CB -0.937 37.556 38.460 0.056 0.000 1.002 216 Y HN 0.465 nan 8.280 nan 0.000 0.537 217 K N -0.020 120.417 120.400 0.062 0.000 2.400 217 K HA 0.389 4.707 4.320 -0.004 0.000 0.246 217 K C -1.108 175.510 176.600 0.030 0.000 0.995 217 K CA -1.052 55.287 56.287 0.086 0.000 0.840 217 K CB 1.504 34.017 32.500 0.021 0.000 1.293 217 K HN -0.016 nan 8.250 nan 0.000 0.445 218 E N 1.653 121.874 120.200 0.034 0.000 2.328 218 E HA 0.014 4.361 4.350 -0.004 0.000 0.265 218 E C -0.571 176.029 176.600 0.000 0.000 1.057 218 E CA 0.086 56.495 56.400 0.014 0.000 0.916 218 E CB 0.448 30.156 29.700 0.014 0.000 0.993 218 E HN 0.604 nan 8.360 nan 0.000 0.446 219 T N 1.036 115.585 114.554 -0.009 0.000 2.897 219 T HA 0.214 4.562 4.350 -0.004 0.000 0.278 219 T C 1.139 175.836 174.700 -0.005 0.000 0.981 219 T CA -0.347 61.749 62.100 -0.006 0.000 0.973 219 T CB 1.228 70.093 68.868 -0.004 0.000 1.092 219 T HN 0.569 nan 8.240 nan 0.000 0.543 220 K N -0.128 120.294 120.400 0.036 0.000 2.147 220 K HA -0.082 4.236 4.320 -0.004 0.000 0.205 220 K C 2.095 178.690 176.600 -0.008 0.000 1.049 220 K CA 1.040 57.372 56.287 0.074 0.000 0.936 220 K CB -0.608 31.978 32.500 0.144 0.000 0.722 220 K HN 0.388 nan 8.250 nan 0.000 0.446 221 L N 1.912 123.032 121.223 -0.172 0.000 1.989 221 L HA -0.108 4.230 4.340 -0.004 0.000 0.211 221 L C 2.096 178.720 176.870 -0.411 0.000 1.071 221 L CA 1.596 55.975 54.840 -0.769 0.000 0.749 221 L CB -0.459 41.236 42.059 -0.608 0.000 0.890 221 L HN 0.244 nan 8.230 nan 0.000 0.431 222 L N -0.622 120.485 121.223 -0.192 0.000 2.141 222 L HA -0.182 4.156 4.340 -0.004 0.000 0.209 222 L C 2.648 179.471 176.870 -0.079 0.000 1.094 222 L CA 1.423 56.197 54.840 -0.109 0.000 0.763 222 L CB -0.620 41.408 42.059 -0.051 0.000 0.908 222 L HN 0.395 nan 8.230 nan 0.000 0.437 223 K N 0.393 120.755 120.400 -0.063 0.000 2.002 223 K HA -0.180 4.137 4.320 -0.004 0.000 0.209 223 K C 2.209 178.790 176.600 -0.032 0.000 1.048 223 K CA 1.168 57.437 56.287 -0.030 0.000 0.930 223 K CB 0.185 32.680 32.500 -0.008 0.000 0.714 223 K HN 0.048 nan 8.250 nan 0.000 0.438 224 K N 0.474 120.847 120.400 -0.044 0.000 2.057 224 K HA -0.099 4.219 4.320 -0.004 0.000 0.207 224 K C 2.152 178.727 176.600 -0.041 0.000 1.049 224 K CA 1.392 57.665 56.287 -0.022 0.000 0.931 224 K CB -0.597 31.917 32.500 0.023 0.000 0.714 224 K HN 0.272 nan 8.250 nan 0.000 0.440 225 A N 1.800 124.565 122.820 -0.091 0.000 1.908 225 A HA -0.204 4.114 4.320 -0.004 0.000 0.218 225 A C 2.264 179.839 177.584 -0.015 0.000 1.181 225 A CA 1.898 53.906 52.037 -0.048 0.000 0.627 225 A CB -0.412 18.546 19.000 -0.071 0.000 0.818 225 A HN 0.315 nan 8.150 nan 0.000 0.445 226 K N -0.351 120.036 120.400 -0.023 0.000 2.057 226 K HA -0.179 4.139 4.320 -0.004 0.000 0.207 226 K C 1.933 178.531 176.600 -0.004 0.000 1.049 226 K CA 1.640 57.921 56.287 -0.010 0.000 0.931 226 K CB -0.157 32.336 32.500 -0.012 0.000 0.714 226 K HN 0.650 nan 8.250 nan 0.000 0.440 227 E N 0.165 120.362 120.200 -0.005 0.000 2.110 227 E HA -0.154 4.193 4.350 -0.004 0.000 0.193 227 E C 1.626 178.228 176.600 0.003 0.000 0.988 227 E CA 0.870 57.270 56.400 0.000 0.000 0.804 227 E CB 0.155 29.856 29.700 0.003 0.000 0.745 227 E HN 0.091 nan 8.360 nan 0.000 0.458 228 K N -0.473 119.931 120.400 0.007 0.000 2.504 228 K HA -0.017 4.301 4.320 -0.004 0.000 0.195 228 K C 1.210 177.814 176.600 0.006 0.000 1.036 228 K CA 0.836 57.130 56.287 0.011 0.000 0.984 228 K CB 0.384 32.900 32.500 0.026 0.000 0.788 228 K HN 0.334 nan 8.250 nan 0.000 0.488 229 G N 0.570 109.373 108.800 0.005 0.000 2.157 229 G HA2 -0.290 3.667 3.960 -0.004 0.000 0.248 229 G HA3 -0.290 3.667 3.960 -0.004 0.000 0.248 229 G C 0.339 175.243 174.900 0.007 0.000 0.979 229 G CA 0.297 45.398 45.100 0.002 0.000 0.650 229 G HN 0.549 nan 8.290 nan 0.000 0.529 230 A N -0.140 122.691 122.820 0.018 0.000 2.332 230 A HA 0.657 4.975 4.320 -0.004 0.000 0.258 230 A C 0.645 178.242 177.584 0.022 0.000 1.087 230 A CA 0.172 52.229 52.037 0.033 0.000 0.802 230 A CB 0.398 19.441 19.000 0.072 0.000 1.042 230 A HN 0.399 nan 8.150 nan 0.000 0.489 231 K N 0.958 121.373 120.400 0.025 0.000 2.322 231 K HA 0.362 4.680 4.320 -0.004 0.000 0.283 231 K C -0.390 176.216 176.600 0.010 0.000 1.042 231 K CA -0.217 56.077 56.287 0.012 0.000 0.958 231 K CB 0.495 33.000 32.500 0.008 0.000 0.984 231 K HN 0.546 nan 8.250 nan 0.000 0.473 232 L N 1.317 122.541 121.223 0.001 0.000 2.323 232 L HA 0.780 5.118 4.340 -0.004 0.000 0.265 232 L C -1.087 175.783 176.870 0.000 0.000 1.012 232 L CA -1.295 53.544 54.840 -0.002 0.000 0.820 232 L CB 0.791 42.845 42.059 -0.009 0.000 1.334 232 L HN 0.540 nan 8.230 nan 0.000 0.427 233 L N 2.010 123.237 121.223 0.007 0.000 2.676 233 L HA 0.507 4.845 4.340 -0.004 0.000 0.262 233 L C -1.001 175.889 176.870 0.035 0.000 0.932 233 L CA -0.101 54.748 54.840 0.015 0.000 0.932 233 L CB 1.679 43.739 42.059 0.002 0.000 1.355 233 L HN 0.954 nan 8.230 nan 0.000 0.421 234 D N 2.584 123.012 120.400 0.046 0.000 2.478 234 D HA 0.474 5.111 4.640 -0.004 0.000 0.269 234 D C 1.070 177.429 176.300 0.099 0.000 1.232 234 D CA 0.094 54.136 54.000 0.069 0.000 1.059 234 D CB 0.690 41.534 40.800 0.074 0.000 1.104 234 D HN 0.585 nan 8.370 nan 0.000 0.566 235 G N -1.242 107.637 108.800 0.131 0.000 2.920 235 G HA2 -0.046 3.912 3.960 -0.004 0.000 0.208 235 G HA3 -0.046 3.912 3.960 -0.004 0.000 0.208 235 G C 1.151 176.148 174.900 0.162 0.000 1.159 235 G CA 0.058 45.256 45.100 0.163 0.000 0.784 235 G HN 0.348 nan 8.290 nan 0.000 0.535 236 L N 1.547 122.852 121.223 0.135 0.000 1.989 236 L HA 0.033 4.371 4.340 -0.004 0.000 0.211 236 L C 0.050 176.919 176.870 -0.001 0.000 1.071 236 L CA 2.108 56.979 54.840 0.052 0.000 0.749 236 L CB -0.884 41.185 42.059 0.017 0.000 0.890 236 L HN 0.041 nan 8.230 nan 0.000 0.431 237 P HA -0.216 nan 4.420 nan 0.000 0.215 237 P C 1.975 179.406 177.300 0.218 0.000 1.153 237 P CA 1.876 65.070 63.100 0.156 0.000 0.853 237 P CB -0.199 31.623 31.700 0.204 0.000 0.788 238 M N -1.290 118.437 119.600 0.211 0.000 2.117 238 M HA -0.168 4.310 4.480 -0.004 0.000 0.262 238 M C 1.868 178.272 176.300 0.173 0.000 1.065 238 M CA 1.759 57.202 55.300 0.238 0.000 1.114 238 M CB -0.748 31.989 32.600 0.227 0.000 1.361 238 M HN -0.137 nan 8.290 nan 0.000 0.408 239 L N 0.811 122.092 121.223 0.095 0.000 1.989 239 L HA -0.178 4.160 4.340 -0.004 0.000 0.211 239 L C 2.061 178.830 176.870 -0.169 0.000 1.071 239 L CA 1.924 56.794 54.840 0.051 0.000 0.749 239 L CB -0.760 41.335 42.059 0.059 0.000 0.890 239 L HN 0.411 nan 8.230 nan 0.000 0.431 240 L N -2.301 118.639 121.223 -0.471 0.000 2.017 240 L HA -0.242 4.096 4.340 -0.004 0.000 0.208 240 L C 2.492 179.060 176.870 -0.504 0.000 1.073 240 L CA 1.852 56.127 54.840 -0.941 0.000 0.745 240 L CB -0.939 40.427 42.059 -1.156 0.000 0.894 240 L HN 0.372 nan 8.230 nan 0.000 0.432 241 W N 0.960 122.179 121.300 -0.134 0.000 2.333 241 W HA -0.297 4.361 4.660 -0.004 0.000 0.316 241 W C 2.966 179.435 176.519 -0.084 0.000 1.215 241 W CA 1.102 58.411 57.345 -0.061 0.000 1.278 241 W CB -0.342 29.101 29.460 -0.028 0.000 1.154 241 W HN 0.302 nan 8.180 nan 0.000 0.486 242 Q N 0.149 120.061 119.800 0.187 0.000 2.096 242 Q HA -0.115 4.223 4.340 -0.004 0.000 0.204 242 Q C 2.159 178.211 176.000 0.088 0.000 0.982 242 Q CA 2.232 58.101 55.803 0.110 0.000 0.850 242 Q CB -1.633 27.185 28.738 0.133 0.000 0.901 242 Q HN 0.204 nan 8.270 nan 0.000 0.422 243 G N 1.040 109.917 108.800 0.128 0.000 2.418 243 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.217 243 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.217 243 G C 1.512 176.492 174.900 0.133 0.000 1.158 243 G CA 1.003 46.251 45.100 0.247 0.000 0.771 243 G HN 0.385 nan 8.290 nan 0.000 0.545 244 I N 0.316 120.906 120.570 0.032 0.000 2.286 244 I HA -0.109 4.059 4.170 -0.004 0.000 0.248 244 I C 2.741 178.902 176.117 0.073 0.000 1.115 244 I CA 0.896 62.212 61.300 0.027 0.000 1.392 244 I CB -0.081 37.902 38.000 -0.028 0.000 1.065 244 I HN 0.106 nan 8.210 nan 0.000 0.418 245 E N 0.829 121.048 120.200 0.033 0.000 2.106 245 E HA -0.152 4.196 4.350 -0.004 0.000 0.192 245 E C 2.314 178.788 176.600 -0.210 0.000 0.984 245 E CA 1.282 57.648 56.400 -0.057 0.000 0.806 245 E CB -0.097 29.555 29.700 -0.081 0.000 0.750 245 E HN 0.477 nan 8.360 nan 0.000 0.458 246 A N 0.505 123.148 122.820 -0.295 0.000 1.902 246 A HA -0.168 4.150 4.320 -0.004 0.000 0.217 246 A C 2.055 179.060 177.584 -0.965 0.000 1.181 246 A CA 1.020 52.587 52.037 -0.784 0.000 0.623 246 A CB -0.789 17.714 19.000 -0.828 0.000 0.818 246 A HN 0.273 nan 8.150 nan 0.000 0.443 247 F N 0.648 120.323 119.950 -0.459 0.000 2.171 247 F HA -0.148 4.376 4.527 -0.004 0.000 0.300 247 F C 2.219 177.982 175.800 -0.061 0.000 1.090 247 F CA 2.157 60.127 58.000 -0.051 0.000 1.293 247 F CB -0.060 38.968 39.000 0.046 0.000 1.013 247 F HN 0.224 nan 8.300 nan 0.000 0.486 248 K N 0.486 120.885 120.400 -0.001 0.000 2.057 248 K HA -0.160 4.157 4.320 -0.004 0.000 0.206 248 K C 2.120 178.614 176.600 -0.176 0.000 1.050 248 K CA 1.875 58.132 56.287 -0.050 0.000 0.935 248 K CB -0.322 32.165 32.500 -0.023 0.000 0.715 248 K HN 0.350 nan 8.250 nan 0.000 0.439 249 I N -0.026 120.342 120.570 -0.336 0.000 2.226 249 I HA -0.276 3.891 4.170 -0.004 0.000 0.245 249 I C 2.020 177.984 176.117 -0.254 0.000 1.100 249 I CA 0.953 61.993 61.300 -0.434 0.000 1.374 249 I CB -0.292 37.237 38.000 -0.784 0.000 1.057 249 I HN 0.347 nan 8.210 nan 0.000 0.413 250 W N 1.046 122.242 121.300 -0.173 0.000 2.409 250 W HA -0.042 4.617 4.660 -0.001 0.000 0.299 250 W C 2.039 178.456 176.519 -0.170 0.000 1.203 250 W CA 0.768 58.047 57.345 -0.110 0.000 1.298 250 W CB -1.041 28.412 29.460 -0.012 0.000 1.127 250 W HN 0.246 nan 8.180 nan 0.000 0.528 251 N N -1.310 117.331 118.700 -0.098 0.000 2.184 251 N HA 0.127 4.864 4.740 -0.004 0.000 0.206 251 N C 1.626 177.077 175.510 -0.097 0.000 1.151 251 N CA 0.915 53.860 53.050 -0.174 0.000 0.878 251 N CB 0.955 39.153 38.487 -0.482 0.000 1.014 251 N HN 0.167 nan 8.380 nan 0.000 0.512 252 G N 1.234 109.988 108.800 -0.076 0.000 2.220 252 G HA2 -0.328 3.630 3.960 -0.004 0.000 0.269 252 G HA3 -0.328 3.630 3.960 -0.004 0.000 0.269 252 G C 0.376 175.285 174.900 0.014 0.000 0.977 252 G CA 0.667 45.749 45.100 -0.030 0.000 0.634 252 G HN 0.496 nan 8.290 nan 0.000 0.539 253 C N 0.894 120.217 119.300 0.037 0.000 2.463 253 C HA 0.641 5.098 4.460 -0.004 0.000 0.380 253 C C 0.641 175.753 174.990 0.203 0.000 1.264 253 C CA -0.470 58.634 59.018 0.143 0.000 2.161 253 C CB 0.805 28.684 27.740 0.231 0.000 2.515 253 C HN 0.465 nan 8.230 nan 0.000 0.565 254 E N 3.351 123.654 120.200 0.172 0.000 2.101 254 E HA 0.425 4.773 4.350 -0.004 0.000 0.260 254 E C -0.941 175.736 176.600 0.128 0.000 0.897 254 E CA -0.260 56.226 56.400 0.144 0.000 0.744 254 E CB 1.147 30.906 29.700 0.097 0.000 1.140 254 E HN 0.618 nan 8.360 nan 0.000 0.419 255 V N 5.500 125.459 119.914 0.075 0.000 2.607 255 V HA 0.258 4.375 4.120 -0.004 0.000 0.289 255 V C -1.982 173.998 176.094 -0.190 0.000 1.053 255 V CA -1.734 60.488 62.300 -0.130 0.000 0.996 255 V CB 1.133 32.753 31.823 -0.338 0.000 0.995 255 V HN 0.665 nan 8.190 nan 0.000 0.476 256 P HA 0.070 nan 4.420 nan 0.000 0.269 256 P C 0.214 177.358 177.300 -0.260 0.000 1.209 256 P CA -0.020 62.972 63.100 -0.179 0.000 0.776 256 P CB 0.365 31.965 31.700 -0.168 0.000 0.876 257 Y N 2.725 122.810 120.300 -0.358 0.000 2.207 257 Y HA -0.298 4.250 4.550 -0.003 0.000 0.287 257 Y C 2.337 177.963 175.900 -0.456 0.000 1.156 257 Y CA 2.444 60.190 58.100 -0.590 0.000 1.182 257 Y CB -0.582 37.417 38.460 -0.769 0.000 0.979 257 Y HN 0.414 nan 8.280 nan 0.000 0.521 258 S N -0.998 114.622 115.700 -0.134 0.000 2.387 258 S HA -0.246 4.221 4.470 -0.004 0.000 0.230 258 S C 1.981 176.412 174.600 -0.282 0.000 1.035 258 S CA 1.665 59.771 58.200 -0.157 0.000 1.014 258 S CB -1.420 61.729 63.200 -0.085 0.000 0.836 258 S HN 0.278 nan 8.310 nan 0.000 0.466 259 V N 2.694 122.392 119.914 -0.360 0.000 2.287 259 V HA -0.168 3.950 4.120 -0.004 0.000 0.248 259 V C 3.159 179.027 176.094 -0.376 0.000 1.053 259 V CA 1.859 63.932 62.300 -0.377 0.000 1.027 259 V CB -1.598 29.872 31.823 -0.588 0.000 0.646 259 V HN 0.703 nan 8.190 nan 0.000 0.447 260 A N -0.594 121.916 122.820 -0.516 0.000 1.873 260 A HA -0.243 4.075 4.320 -0.004 0.000 0.215 260 A C 2.310 179.561 177.584 -0.555 0.000 1.186 260 A CA 1.800 53.509 52.037 -0.547 0.000 0.616 260 A CB -0.556 17.944 19.000 -0.833 0.000 0.823 260 A HN 0.610 nan 8.150 nan 0.000 0.442 261 E N -0.370 119.409 120.200 -0.701 0.000 2.070 261 E HA -0.314 4.034 4.350 -0.004 0.000 0.197 261 E C 2.245 178.675 176.600 -0.284 0.000 1.004 261 E CA 1.677 57.765 56.400 -0.520 0.000 0.805 261 E CB -0.136 29.313 29.700 -0.419 0.000 0.744 261 E HN 0.404 nan 8.360 nan 0.000 0.451 262 R N 0.895 121.255 120.500 -0.232 0.000 2.103 262 R HA -0.151 4.187 4.340 -0.004 0.000 0.242 262 R C 2.481 178.702 176.300 -0.131 0.000 1.142 262 R CA 2.265 58.276 56.100 -0.149 0.000 0.960 262 R CB -0.797 29.427 30.300 -0.126 0.000 0.858 262 R HN 0.277 nan 8.270 nan 0.000 0.439 263 S N -1.244 114.369 115.700 -0.146 0.000 2.419 263 S HA -0.066 4.402 4.470 -0.004 0.000 0.233 263 S C 1.824 176.366 174.600 -0.097 0.000 1.016 263 S CA 1.224 59.360 58.200 -0.106 0.000 0.974 263 S CB -0.235 62.910 63.200 -0.092 0.000 0.786 263 S HN 0.132 nan 8.310 nan 0.000 0.492 264 V N 1.071 120.909 119.914 -0.126 0.000 3.235 264 V HA 0.229 4.346 4.120 -0.004 0.000 0.259 264 V C 1.433 177.464 176.094 -0.105 0.000 1.133 264 V CA 0.322 62.551 62.300 -0.119 0.000 1.128 264 V CB -0.720 31.006 31.823 -0.163 0.000 0.757 264 V HN 0.418 nan 8.190 nan 0.000 0.469 265 R N 1.331 121.769 120.500 -0.102 0.000 2.390 265 R HA 0.251 4.589 4.340 -0.004 0.000 0.291 265 R C -0.771 175.493 176.300 -0.059 0.000 1.070 265 R CA -0.045 56.009 56.100 -0.076 0.000 1.014 265 R CB 0.556 30.809 30.300 -0.077 0.000 1.007 265 R HN 0.381 nan 8.270 nan 0.000 0.466 266 D N 0.000 120.372 120.400 -0.046 0.000 6.856 266 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 266 D CA 0.000 53.978 54.000 -0.037 0.000 0.868 266 D CB 0.000 40.779 40.800 -0.034 0.000 0.688 266 D HN 0.000 nan 8.370 nan 0.000 0.683