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 1kbo_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGRRALIVLA HSERTSFNYA MKEAAAAALK KKGWEVVESD LYAMNFNPII DATA SEQUENCE SRKDITGKLK DPANFQYPAE SVLAYKEGHL SPDIVAEQKK LEAADLVIFQ DATA SEQUENCE FPLQWFGVPA ILKGWFERVF IGEFAYTYAA MYDKGPFRSK KAVLSITTGG DATA SEQUENCE SGSMYSLQGI HGDMNVILWP IQSGILHFCG FQVLEPQLTY SIGHTPADAR DATA SEQUENCE IQILEGWKKR LENIWDETPL YFAPSSLFDL NFQAGFLMKK EVQDEEKNKK DATA SEQUENCE FGLSVGHHLG KSIPTDNQIK ARK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.468 176.094 -1.043 0.000 1.182 1 V CA 0.000 62.096 62.300 -0.341 0.000 1.235 1 V CB 0.000 31.587 31.823 -0.393 0.000 1.184 2 G N 0.382 108.238 108.800 -1.572 0.000 2.618 2 G HA2 0.586 4.324 3.960 -0.369 0.000 0.280 2 G HA3 0.586 4.324 3.960 -0.369 0.000 0.280 2 G C -0.405 173.409 174.900 -1.809 0.000 1.458 2 G CA -0.394 43.687 45.100 -1.700 0.000 1.224 2 G HN 0.336 nan 8.290 nan 0.000 0.576 3 R N 1.258 121.170 120.500 -0.980 0.000 2.334 3 R HA 0.194 4.313 4.340 -0.369 0.000 0.212 3 R C 0.585 176.738 176.300 -0.246 0.000 0.897 3 R CA -0.028 55.629 56.100 -0.738 0.000 1.056 3 R CB 0.748 30.794 30.300 -0.423 0.000 1.046 3 R HN 0.406 nan 8.270 nan 0.000 0.513 4 R N 0.527 120.964 120.500 -0.105 0.000 2.437 4 R HA 0.628 4.746 4.340 -0.369 0.000 0.310 4 R C -0.976 175.509 176.300 0.309 0.000 0.955 4 R CA -0.348 55.829 56.100 0.128 0.000 0.851 4 R CB 2.210 32.533 30.300 0.038 0.000 1.161 4 R HN -0.005 nan 8.270 nan 0.000 0.446 5 A N 3.127 126.090 122.820 0.238 0.000 2.414 5 A HA 0.634 4.732 4.320 -0.369 0.000 0.306 5 A C -1.684 175.897 177.584 -0.005 0.000 1.054 5 A CA -0.646 51.442 52.037 0.084 0.000 0.724 5 A CB 1.535 20.456 19.000 -0.133 0.000 1.267 5 A HN 0.530 nan 8.150 nan 0.000 0.418 6 L N 2.435 123.628 121.223 -0.050 0.000 2.362 6 L HA 0.761 4.880 4.340 -0.369 0.000 0.275 6 L C -1.298 175.448 176.870 -0.208 0.000 0.998 6 L CA -0.288 54.494 54.840 -0.097 0.000 0.820 6 L CB 1.233 43.258 42.059 -0.058 0.000 1.270 6 L HN 0.577 nan 8.230 nan 0.000 0.415 7 I N 5.875 126.316 120.570 -0.216 0.000 2.382 7 I HA 0.365 4.313 4.170 -0.369 0.000 0.286 7 I C -0.768 175.161 176.117 -0.312 0.000 1.002 7 I CA -0.832 60.315 61.300 -0.255 0.000 1.135 7 I CB 1.789 39.676 38.000 -0.187 0.000 1.288 7 I HN 0.260 nan 8.210 nan 0.000 0.448 8 V N 7.318 126.964 119.914 -0.446 0.000 2.318 8 V HA 0.243 4.141 4.120 -0.369 0.000 0.271 8 V C -0.185 175.757 176.094 -0.254 0.000 1.030 8 V CA -0.539 61.468 62.300 -0.490 0.000 0.844 8 V CB 1.283 32.615 31.823 -0.818 0.000 1.015 8 V HN 0.432 nan 8.190 nan 0.000 0.460 9 L N 5.571 126.685 121.223 -0.183 0.000 2.264 9 L HA 0.757 4.875 4.340 -0.369 0.000 0.287 9 L C 0.588 177.478 176.870 0.032 0.000 1.039 9 L CA -0.125 54.692 54.840 -0.039 0.000 0.829 9 L CB 1.034 43.078 42.059 -0.026 0.000 1.211 9 L HN 0.619 nan 8.230 nan 0.000 0.427 10 A N 5.087 127.964 122.820 0.095 0.000 3.094 10 A HA 0.438 4.537 4.320 -0.369 0.000 0.288 10 A C -0.636 177.148 177.584 0.335 0.000 1.519 10 A CA -0.241 51.892 52.037 0.159 0.000 1.227 10 A CB -0.717 18.298 19.000 0.024 0.000 1.175 10 A HN 0.781 nan 8.150 nan 0.000 0.568 11 H N 0.810 120.055 119.070 0.291 0.000 3.042 11 H HA 0.213 4.545 4.556 -0.373 0.000 0.345 11 H C 0.837 176.058 175.328 -0.179 0.000 1.052 11 H CA 0.229 56.328 56.048 0.085 0.000 1.311 11 H CB 2.213 32.017 29.762 0.069 0.000 1.810 11 H HN 0.442 nan 8.280 nan 0.000 0.505 12 S N 2.701 117.920 115.700 -0.803 0.000 2.423 12 S HA -0.024 4.224 4.470 -0.369 0.000 0.231 12 S C 0.301 174.797 174.600 -0.173 0.000 1.014 12 S CA 0.449 58.131 58.200 -0.862 0.000 0.965 12 S CB 0.257 62.719 63.200 -1.230 0.000 0.785 12 S HN 0.498 nan 8.310 nan 0.000 0.495 13 E N 1.993 122.272 120.200 0.131 0.000 2.151 13 E HA 0.329 4.458 4.350 -0.369 0.000 0.275 13 E C -0.117 176.404 176.600 -0.133 0.000 0.936 13 E CA -0.600 55.799 56.400 -0.003 0.000 0.777 13 E CB 1.195 30.917 29.700 0.035 0.000 1.108 13 E HN 0.377 nan 8.360 nan 0.000 0.401 14 R N -0.013 120.275 120.500 -0.354 0.000 2.363 14 R HA 0.056 4.174 4.340 -0.369 0.000 0.236 14 R C 0.938 176.932 176.300 -0.510 0.000 0.966 14 R CA 0.102 55.649 56.100 -0.922 0.000 1.100 14 R CB -1.329 28.119 30.300 -1.419 0.000 1.125 14 R HN 0.366 nan 8.270 nan 0.000 0.514 15 T N -3.820 110.596 114.554 -0.230 0.000 3.040 15 T HA 0.199 4.327 4.350 -0.369 0.000 0.266 15 T C 0.518 175.178 174.700 -0.068 0.000 1.005 15 T CA -0.159 61.873 62.100 -0.113 0.000 0.906 15 T CB -0.013 68.803 68.868 -0.086 0.000 1.082 15 T HN 0.234 nan 8.240 nan 0.000 0.531 16 S N 0.337 115.960 115.700 -0.129 0.000 2.669 16 S HA 0.540 4.788 4.470 -0.369 0.000 0.270 16 S C 0.569 175.132 174.600 -0.062 0.000 1.225 16 S CA -0.813 57.276 58.200 -0.186 0.000 0.991 16 S CB 0.636 63.393 63.200 -0.739 0.000 0.987 16 S HN 0.073 nan 8.310 nan 0.000 0.552 17 F N 1.347 121.194 119.950 -0.172 0.000 2.325 17 F HA 0.055 4.359 4.527 -0.372 0.000 0.299 17 F C 2.081 177.802 175.800 -0.133 0.000 1.090 17 F CA 1.065 58.994 58.000 -0.117 0.000 1.392 17 F CB -0.463 38.471 39.000 -0.109 0.000 1.053 17 F HN 0.590 nan 8.300 nan 0.000 0.521 18 N N -0.728 117.891 118.700 -0.134 0.000 2.142 18 N HA -0.243 4.275 4.740 -0.369 0.000 0.186 18 N C 1.835 177.240 175.510 -0.176 0.000 1.023 18 N CA 1.369 54.323 53.050 -0.160 0.000 0.852 18 N CB -0.612 37.829 38.487 -0.077 0.000 0.998 18 N HN 0.393 nan 8.380 nan 0.000 0.424 19 Y N 1.700 121.837 120.300 -0.270 0.000 2.200 19 Y HA -0.091 4.238 4.550 -0.367 0.000 0.290 19 Y C 2.356 178.146 175.900 -0.183 0.000 1.137 19 Y CA 1.556 59.547 58.100 -0.182 0.000 1.163 19 Y CB -0.353 38.007 38.460 -0.166 0.000 0.988 19 Y HN 0.042 nan 8.280 nan 0.000 0.518 20 A N 0.180 122.920 122.820 -0.134 0.000 1.877 20 A HA -0.201 3.898 4.320 -0.369 0.000 0.216 20 A C 2.214 179.584 177.584 -0.357 0.000 1.186 20 A CA 1.876 53.777 52.037 -0.227 0.000 0.620 20 A CB -0.753 18.092 19.000 -0.258 0.000 0.822 20 A HN 0.474 nan 8.150 nan 0.000 0.443 21 M N -0.328 118.976 119.600 -0.494 0.000 2.260 21 M HA -0.138 4.121 4.480 -0.369 0.000 0.261 21 M C 2.058 178.287 176.300 -0.118 0.000 1.066 21 M CA 1.585 56.659 55.300 -0.377 0.000 1.082 21 M CB -0.803 31.521 32.600 -0.460 0.000 1.388 21 M HN 0.482 nan 8.290 nan 0.000 0.419 22 K N 0.212 120.479 120.400 -0.221 0.000 2.116 22 K HA -0.111 3.988 4.320 -0.369 0.000 0.203 22 K C 1.572 178.020 176.600 -0.253 0.000 1.052 22 K CA 0.943 57.104 56.287 -0.210 0.000 0.952 22 K CB 0.119 32.427 32.500 -0.320 0.000 0.729 22 K HN 0.180 nan 8.250 nan 0.000 0.446 23 E N 0.855 120.858 120.200 -0.328 0.000 2.106 23 E HA -0.104 4.024 4.350 -0.369 0.000 0.192 23 E C 1.917 178.412 176.600 -0.176 0.000 0.984 23 E CA 1.011 57.257 56.400 -0.256 0.000 0.806 23 E CB -0.244 29.323 29.700 -0.223 0.000 0.750 23 E HN 0.364 nan 8.360 nan 0.000 0.458 24 A N 1.739 124.470 122.820 -0.149 0.000 1.851 24 A HA -0.178 3.921 4.320 -0.369 0.000 0.216 24 A C 2.466 179.925 177.584 -0.207 0.000 1.195 24 A CA 2.534 54.500 52.037 -0.118 0.000 0.622 24 A CB -0.900 18.092 19.000 -0.014 0.000 0.831 24 A HN 0.283 nan 8.150 nan 0.000 0.444 25 A N -0.142 122.535 122.820 -0.238 0.000 1.859 25 A HA 0.021 4.119 4.320 -0.369 0.000 0.217 25 A C 2.593 179.975 177.584 -0.337 0.000 1.198 25 A CA 2.963 54.747 52.037 -0.421 0.000 0.629 25 A CB -1.379 17.464 19.000 -0.262 0.000 0.830 25 A HN 1.316 nan 8.150 nan 0.000 0.446 26 A N -0.404 122.272 122.820 -0.241 0.000 1.892 26 A HA 0.028 4.126 4.320 -0.369 0.000 0.218 26 A C 2.548 180.030 177.584 -0.170 0.000 1.188 26 A CA 2.813 54.732 52.037 -0.196 0.000 0.631 26 A CB -1.199 17.704 19.000 -0.162 0.000 0.822 26 A HN 1.235 nan 8.150 nan 0.000 0.447 27 A N -0.300 122.424 122.820 -0.159 0.000 1.845 27 A HA 0.149 4.247 4.320 -0.369 0.000 0.215 27 A C 2.591 180.092 177.584 -0.138 0.000 1.195 27 A CA 2.491 54.453 52.037 -0.124 0.000 0.616 27 A CB -1.318 17.619 19.000 -0.107 0.000 0.832 27 A HN 1.204 nan 8.150 nan 0.000 0.443 28 A N -0.669 122.036 122.820 -0.192 0.000 1.859 28 A HA -0.125 3.973 4.320 -0.369 0.000 0.217 28 A C 2.086 179.549 177.584 -0.202 0.000 1.198 28 A CA 1.991 53.905 52.037 -0.206 0.000 0.629 28 A CB -0.803 18.014 19.000 -0.305 0.000 0.830 28 A HN 0.434 nan 8.150 nan 0.000 0.446 29 L N -0.149 120.890 121.223 -0.306 0.000 2.012 29 L HA -0.186 3.932 4.340 -0.369 0.000 0.210 29 L C 2.432 179.266 176.870 -0.059 0.000 1.073 29 L CA 2.208 56.835 54.840 -0.355 0.000 0.748 29 L CB -0.795 40.925 42.059 -0.565 0.000 0.891 29 L HN 0.405 nan 8.230 nan 0.000 0.431 30 K N -0.808 119.560 120.400 -0.055 0.000 2.057 30 K HA -0.227 3.871 4.320 -0.369 0.000 0.207 30 K C 2.132 178.748 176.600 0.027 0.000 1.049 30 K CA 1.343 57.637 56.287 0.013 0.000 0.931 30 K CB -0.182 32.305 32.500 -0.022 0.000 0.714 30 K HN 0.200 nan 8.250 nan 0.000 0.440 31 K N 1.119 121.517 120.400 -0.003 0.000 2.152 31 K HA -0.125 3.973 4.320 -0.369 0.000 0.206 31 K C 1.250 177.868 176.600 0.031 0.000 1.048 31 K CA 1.156 57.444 56.287 0.001 0.000 0.933 31 K CB 0.242 32.729 32.500 -0.021 0.000 0.721 31 K HN -0.115 nan 8.250 nan 0.000 0.447 32 K N -0.375 120.073 120.400 0.081 0.000 2.469 32 K HA 0.053 4.152 4.320 -0.369 0.000 0.201 32 K C 0.560 177.238 176.600 0.131 0.000 1.028 32 K CA 0.704 57.067 56.287 0.126 0.000 1.170 32 K CB 0.766 33.389 32.500 0.205 0.000 0.874 32 K HN 0.474 nan 8.250 nan 0.000 0.507 33 G N 0.795 109.653 108.800 0.097 0.000 2.157 33 G HA2 -0.215 3.523 3.960 -0.369 0.000 0.248 33 G HA3 -0.215 3.523 3.960 -0.369 0.000 0.248 33 G C -0.393 174.519 174.900 0.019 0.000 0.979 33 G CA -0.197 44.915 45.100 0.020 0.000 0.650 33 G HN 0.204 nan 8.290 nan 0.000 0.529 34 W N 1.005 122.243 121.300 -0.104 0.000 2.251 34 W HA 0.570 5.009 4.660 -0.368 0.000 0.329 34 W C 0.721 177.182 176.519 -0.098 0.000 1.234 34 W CA -0.535 56.739 57.345 -0.118 0.000 1.228 34 W CB 0.668 30.047 29.460 -0.134 0.000 1.135 34 W HN 0.225 nan 8.180 nan 0.000 0.576 35 E N 2.109 122.409 120.200 0.168 0.000 2.089 35 E HA 0.336 4.465 4.350 -0.369 0.000 0.284 35 E C -1.343 175.311 176.600 0.091 0.000 1.023 35 E CA -0.288 56.160 56.400 0.081 0.000 0.819 35 E CB 0.696 30.417 29.700 0.035 0.000 1.076 35 E HN 0.265 nan 8.360 nan 0.000 0.396 36 V N 5.487 125.423 119.914 0.037 0.000 2.347 36 V HA 0.266 4.165 4.120 -0.369 0.000 0.280 36 V C 0.092 176.173 176.094 -0.022 0.000 1.021 36 V CA -0.766 61.527 62.300 -0.011 0.000 0.847 36 V CB 1.245 33.027 31.823 -0.068 0.000 0.990 36 V HN 0.510 nan 8.190 nan 0.000 0.444 37 V N 4.651 124.553 119.914 -0.020 0.000 2.732 37 V HA 0.568 4.466 4.120 -0.369 0.000 0.310 37 V C -0.031 176.033 176.094 -0.050 0.000 1.053 37 V CA -0.557 61.733 62.300 -0.017 0.000 0.957 37 V CB 2.178 34.008 31.823 0.011 0.000 1.018 37 V HN 0.956 nan 8.190 nan 0.000 0.452 38 E N 0.866 121.038 120.200 -0.047 0.000 2.359 38 E HA 0.662 4.790 4.350 -0.369 0.000 0.266 38 E C -1.340 175.217 176.600 -0.070 0.000 0.920 38 E CA -0.691 55.660 56.400 -0.081 0.000 0.788 38 E CB 2.248 31.900 29.700 -0.081 0.000 1.279 38 E HN 0.522 nan 8.360 nan 0.000 0.438 39 S N 1.389 117.011 115.700 -0.129 0.000 2.312 39 S HA 0.096 4.344 4.470 -0.369 0.000 0.173 39 S C -1.363 173.137 174.600 -0.167 0.000 1.488 39 S CA -0.633 57.480 58.200 -0.145 0.000 1.239 39 S CB 0.385 63.430 63.200 -0.259 0.000 1.215 39 S HN 0.419 nan 8.310 nan 0.000 0.438 40 D N 3.445 123.812 120.400 -0.055 0.000 2.435 40 D HA 0.183 4.602 4.640 -0.369 0.000 0.230 40 D C 1.340 177.657 176.300 0.029 0.000 1.215 40 D CA -0.262 53.746 54.000 0.013 0.000 0.947 40 D CB 0.316 41.172 40.800 0.094 0.000 1.048 40 D HN 0.410 nan 8.370 nan 0.000 0.512 41 L N 2.816 124.005 121.223 -0.057 0.000 2.043 41 L HA -0.259 3.859 4.340 -0.369 0.000 0.212 41 L C 1.745 178.639 176.870 0.040 0.000 1.075 41 L CA 1.197 55.997 54.840 -0.066 0.000 0.752 41 L CB -0.530 41.386 42.059 -0.238 0.000 0.891 41 L HN 0.456 nan 8.230 nan 0.000 0.432 42 Y N -0.128 120.211 120.300 0.064 0.000 2.293 42 Y HA -0.154 4.173 4.550 -0.372 0.000 0.291 42 Y C 2.600 178.549 175.900 0.081 0.000 1.137 42 Y CA 1.110 59.257 58.100 0.080 0.000 1.202 42 Y CB -0.410 38.094 38.460 0.073 0.000 0.990 42 Y HN 0.117 nan 8.280 nan 0.000 0.537 43 A N -0.042 122.921 122.820 0.237 0.000 1.855 43 A HA -0.199 3.899 4.320 -0.369 0.000 0.215 43 A C 2.156 179.821 177.584 0.134 0.000 1.191 43 A CA 1.789 53.923 52.037 0.163 0.000 0.613 43 A CB -0.775 18.311 19.000 0.144 0.000 0.829 43 A HN 0.411 nan 8.150 nan 0.000 0.442 44 M N -1.203 118.476 119.600 0.132 0.000 2.539 44 M HA -0.071 4.188 4.480 -0.369 0.000 0.261 44 M C 0.562 176.948 176.300 0.144 0.000 1.069 44 M CA 1.157 56.540 55.300 0.139 0.000 1.081 44 M CB -0.674 32.028 32.600 0.170 0.000 1.412 44 M HN 0.619 nan 8.290 nan 0.000 0.482 45 N N -0.010 118.771 118.700 0.134 0.000 2.747 45 N HA -0.203 4.316 4.740 -0.369 0.000 0.249 45 N C -0.301 175.269 175.510 0.101 0.000 1.107 45 N CA -0.408 52.700 53.050 0.097 0.000 0.707 45 N CB -0.805 37.726 38.487 0.073 0.000 1.054 45 N HN 0.250 nan 8.380 nan 0.000 0.555 46 F N 2.039 121.981 119.950 -0.014 0.000 2.637 46 F HA -0.066 4.248 4.527 -0.356 0.000 0.372 46 F C 0.939 176.730 175.800 -0.016 0.000 1.107 46 F CA 0.647 58.651 58.000 0.007 0.000 1.325 46 F CB 0.286 39.305 39.000 0.032 0.000 1.016 46 F HN 0.109 nan 8.300 nan 0.000 0.593 47 N N 7.228 125.409 118.700 -0.865 0.000 2.439 47 N HA 0.277 4.795 4.740 -0.369 0.000 0.249 47 N C -2.157 172.865 175.510 -0.813 0.000 1.003 47 N CA -1.697 50.985 53.050 -0.613 0.000 0.942 47 N CB 1.297 39.514 38.487 -0.451 0.000 1.115 47 N HN 0.344 nan 8.380 nan 0.000 0.505 48 P HA 0.180 nan 4.420 nan 0.000 0.267 48 P C -0.062 177.214 177.300 -0.040 0.000 1.289 48 P CA 0.150 63.248 63.100 -0.003 0.000 0.866 48 P CB 0.519 32.306 31.700 0.145 0.000 1.309 49 I N 1.484 121.993 120.570 -0.102 0.000 2.291 49 I HA 0.213 4.162 4.170 -0.369 0.000 0.290 49 I C 0.920 176.979 176.117 -0.096 0.000 1.050 49 I CA -0.930 60.320 61.300 -0.082 0.000 1.245 49 I CB 0.863 38.823 38.000 -0.067 0.000 1.405 49 I HN -0.239 nan 8.210 nan 0.000 0.478 50 I N 6.767 127.257 120.570 -0.134 0.000 2.662 50 I HA -0.048 3.901 4.170 -0.369 0.000 0.285 50 I C 0.665 176.723 176.117 -0.097 0.000 1.161 50 I CA 0.933 62.092 61.300 -0.235 0.000 1.415 50 I CB 0.263 37.944 38.000 -0.533 0.000 1.385 50 I HN 0.740 nan 8.210 nan 0.000 0.552 51 S N 6.147 121.893 115.700 0.076 0.000 2.656 51 S HA 0.432 4.680 4.470 -0.369 0.000 0.273 51 S C 0.575 175.237 174.600 0.103 0.000 1.168 51 S CA -1.121 57.126 58.200 0.079 0.000 0.817 51 S CB 1.555 64.739 63.200 -0.027 0.000 1.146 51 S HN 0.690 nan 8.310 nan 0.000 0.475 52 R N 0.518 120.804 120.500 -0.356 0.000 2.285 52 R HA 0.114 4.233 4.340 -0.369 0.000 0.213 52 R C 0.803 176.976 176.300 -0.211 0.000 1.068 52 R CA 0.591 56.270 56.100 -0.701 0.000 1.004 52 R CB -0.515 29.048 30.300 -1.228 0.000 0.873 52 R HN 0.501 nan 8.270 nan 0.000 0.467 53 K N 0.948 121.283 120.400 -0.109 0.000 2.525 53 K HA -0.016 4.082 4.320 -0.369 0.000 0.192 53 K C 0.239 176.845 176.600 0.011 0.000 1.029 53 K CA 0.482 56.742 56.287 -0.047 0.000 1.029 53 K CB 0.249 32.719 32.500 -0.050 0.000 0.814 53 K HN 0.192 nan 8.250 nan 0.000 0.503 54 D N 0.591 121.037 120.400 0.076 0.000 2.347 54 D HA 0.009 4.428 4.640 -0.369 0.000 0.213 54 D C -0.025 176.316 176.300 0.068 0.000 0.985 54 D CA 0.575 54.642 54.000 0.113 0.000 0.879 54 D CB 0.196 41.169 40.800 0.288 0.000 0.919 54 D HN 0.070 nan 8.370 nan 0.000 0.526 55 I N 0.308 120.915 120.570 0.060 0.000 2.330 55 I HA 0.075 4.023 4.170 -0.369 0.000 0.289 55 I C 1.513 177.695 176.117 0.108 0.000 1.001 55 I CA -0.085 61.259 61.300 0.073 0.000 1.193 55 I CB 1.976 40.036 38.000 0.101 0.000 1.345 55 I HN -0.320 nan 8.210 nan 0.000 0.461 56 T N 3.997 118.639 114.554 0.147 0.000 2.732 56 T HA 0.002 4.131 4.350 -0.369 0.000 0.261 56 T C 1.285 176.036 174.700 0.086 0.000 1.040 56 T CA 1.380 63.545 62.100 0.109 0.000 1.145 56 T CB -0.219 68.712 68.868 0.105 0.000 0.866 56 T HN 0.793 nan 8.240 nan 0.000 0.427 57 G N 1.309 110.185 108.800 0.128 0.000 2.418 57 G HA2 0.269 4.007 3.960 -0.369 0.000 0.276 57 G HA3 0.269 4.007 3.960 -0.369 0.000 0.276 57 G C -0.466 174.406 174.900 -0.047 0.000 1.442 57 G CA -0.332 44.645 45.100 -0.205 0.000 1.066 57 G HN 0.243 nan 8.290 nan 0.000 0.553 58 K N -0.528 119.812 120.400 -0.100 0.000 2.159 58 K HA 0.481 4.580 4.320 -0.369 0.000 0.266 58 K C 0.291 176.929 176.600 0.062 0.000 0.975 58 K CA -0.340 55.940 56.287 -0.011 0.000 0.865 58 K CB 1.506 33.985 32.500 -0.035 0.000 1.087 58 K HN 0.270 nan 8.250 nan 0.000 0.446 59 L N 2.106 123.381 121.223 0.087 0.000 2.476 59 L HA 0.102 4.221 4.340 -0.369 0.000 0.264 59 L C 1.624 178.547 176.870 0.089 0.000 1.224 59 L CA -0.033 54.881 54.840 0.123 0.000 0.821 59 L CB 0.307 42.459 42.059 0.155 0.000 1.101 59 L HN 0.688 nan 8.230 nan 0.000 0.488 60 K N 0.045 120.497 120.400 0.086 0.000 2.211 60 K HA -0.029 4.069 4.320 -0.369 0.000 0.201 60 K C 0.305 176.936 176.600 0.052 0.000 1.052 60 K CA 0.953 57.274 56.287 0.057 0.000 0.973 60 K CB 0.331 32.858 32.500 0.044 0.000 0.766 60 K HN 0.508 nan 8.250 nan 0.000 0.466 61 D N 0.342 120.784 120.400 0.069 0.000 2.621 61 D HA 0.164 4.583 4.640 -0.369 0.000 0.274 61 D C -2.098 174.265 176.300 0.105 0.000 1.215 61 D CA -1.928 52.112 54.000 0.067 0.000 0.810 61 D CB 1.352 42.181 40.800 0.047 0.000 1.248 61 D HN 0.004 nan 8.370 nan 0.000 0.517 62 P HA -0.091 nan 4.420 nan 0.000 0.221 62 P C 0.927 178.285 177.300 0.095 0.000 1.145 62 P CA 0.594 63.755 63.100 0.102 0.000 0.795 62 P CB 0.429 32.164 31.700 0.059 0.000 0.775 63 A N -0.837 122.031 122.820 0.079 0.000 2.220 63 A HA 0.070 4.169 4.320 -0.369 0.000 0.211 63 A C 1.128 178.763 177.584 0.085 0.000 1.176 63 A CA 0.271 52.349 52.037 0.068 0.000 0.834 63 A CB -0.670 18.357 19.000 0.046 0.000 0.868 63 A HN 0.233 nan 8.150 nan 0.000 0.488 64 N N -0.627 118.134 118.700 0.101 0.000 2.752 64 N HA 0.239 4.758 4.740 -0.369 0.000 0.260 64 N C -1.143 174.441 175.510 0.122 0.000 1.562 64 N CA -0.545 52.562 53.050 0.096 0.000 0.788 64 N CB -0.025 38.493 38.487 0.053 0.000 1.192 64 N HN 0.110 nan 8.380 nan 0.000 0.503 65 F N 2.154 122.125 119.950 0.035 0.000 2.502 65 F HA 0.353 4.658 4.527 -0.371 0.000 0.371 65 F C -0.346 175.490 175.800 0.060 0.000 1.083 65 F CA 0.040 58.066 58.000 0.044 0.000 1.174 65 F CB 0.585 39.616 39.000 0.052 0.000 1.096 65 F HN 0.286 nan 8.300 nan 0.000 0.545 66 Q N 7.052 126.442 119.800 -0.684 0.000 2.348 66 Q HA 0.048 4.166 4.340 -0.369 0.000 0.265 66 Q C 0.281 175.747 176.000 -0.890 0.000 0.998 66 Q CA -0.473 55.004 55.803 -0.543 0.000 0.831 66 Q CB 1.296 29.888 28.738 -0.243 0.000 1.251 66 Q HN 0.936 nan 8.270 nan 0.000 0.456 67 Y N 5.958 125.751 120.300 -0.844 0.000 2.097 67 Y HA -0.186 4.142 4.550 -0.371 0.000 0.282 67 Y C -0.898 174.875 175.900 -0.212 0.000 1.152 67 Y CA 2.262 60.050 58.100 -0.519 0.000 1.136 67 Y CB -0.897 37.516 38.460 -0.077 0.000 0.975 67 Y HN 0.515 nan 8.280 nan 0.000 0.498 68 P HA -0.298 nan 4.420 nan 0.000 0.213 68 P C 1.472 178.725 177.300 -0.079 0.000 1.176 68 P CA 2.881 65.995 63.100 0.024 0.000 0.919 68 P CB -0.363 31.400 31.700 0.104 0.000 0.791 69 A N -0.193 122.566 122.820 -0.102 0.000 1.858 69 A HA -0.218 3.881 4.320 -0.369 0.000 0.216 69 A C 2.186 179.697 177.584 -0.122 0.000 1.190 69 A CA 1.648 53.635 52.037 -0.084 0.000 0.617 69 A CB -1.300 17.661 19.000 -0.065 0.000 0.827 69 A HN 0.110 nan 8.150 nan 0.000 0.443 70 E N 0.660 120.748 120.200 -0.186 0.000 2.118 70 E HA -0.174 3.955 4.350 -0.369 0.000 0.195 70 E C 2.437 178.936 176.600 -0.169 0.000 0.992 70 E CA 1.651 57.978 56.400 -0.122 0.000 0.804 70 E CB -0.549 29.127 29.700 -0.040 0.000 0.741 70 E HN 0.786 nan 8.360 nan 0.000 0.458 71 S N 0.538 116.052 115.700 -0.310 0.000 2.387 71 S HA -0.077 4.171 4.470 -0.369 0.000 0.226 71 S C 2.318 176.825 174.600 -0.156 0.000 1.026 71 S CA 1.043 59.048 58.200 -0.325 0.000 0.972 71 S CB -0.597 62.235 63.200 -0.613 0.000 0.814 71 S HN 0.052 nan 8.310 nan 0.000 0.477 72 V N 1.906 121.751 119.914 -0.115 0.000 2.307 72 V HA -0.088 3.811 4.120 -0.369 0.000 0.245 72 V C 2.508 178.596 176.094 -0.010 0.000 1.045 72 V CA 1.620 63.896 62.300 -0.040 0.000 1.024 72 V CB -0.997 30.795 31.823 -0.050 0.000 0.651 72 V HN 0.399 nan 8.190 nan 0.000 0.449 73 L N 1.023 122.209 121.223 -0.062 0.000 1.989 73 L HA -0.155 3.964 4.340 -0.369 0.000 0.211 73 L C 2.503 179.262 176.870 -0.185 0.000 1.071 73 L CA 2.482 57.280 54.840 -0.070 0.000 0.749 73 L CB -1.113 40.922 42.059 -0.041 0.000 0.890 73 L HN 0.258 nan 8.230 nan 0.000 0.431 74 A N -1.787 120.828 122.820 -0.342 0.000 1.933 74 A HA -0.284 3.814 4.320 -0.369 0.000 0.218 74 A C 2.250 179.600 177.584 -0.390 0.000 1.175 74 A CA 1.802 53.377 52.037 -0.770 0.000 0.628 74 A CB -1.089 17.546 19.000 -0.607 0.000 0.814 74 A HN 0.638 nan 8.150 nan 0.000 0.444 75 Y N 0.914 121.052 120.300 -0.269 0.000 2.060 75 Y HA -0.234 4.099 4.550 -0.361 0.000 0.276 75 Y C 2.205 178.023 175.900 -0.137 0.000 1.127 75 Y CA 2.350 60.340 58.100 -0.184 0.000 1.104 75 Y CB -0.660 37.715 38.460 -0.141 0.000 0.983 75 Y HN 0.270 nan 8.280 nan 0.000 0.483 76 K N 0.232 120.464 120.400 -0.281 0.000 2.059 76 K HA -0.237 3.862 4.320 -0.369 0.000 0.212 76 K C 1.888 178.349 176.600 -0.231 0.000 1.050 76 K CA 2.302 58.413 56.287 -0.295 0.000 0.927 76 K CB -0.280 32.173 32.500 -0.078 0.000 0.714 76 K HN 0.527 nan 8.250 nan 0.000 0.447 77 E N -0.908 119.208 120.200 -0.141 0.000 2.427 77 E HA -0.007 4.122 4.350 -0.369 0.000 0.196 77 E C 0.812 177.423 176.600 0.019 0.000 1.028 77 E CA 0.459 56.852 56.400 -0.012 0.000 0.864 77 E CB 0.304 30.102 29.700 0.164 0.000 0.813 77 E HN 0.540 nan 8.360 nan 0.000 0.514 78 G N 2.381 111.117 108.800 -0.105 0.000 2.131 78 G HA2 -0.213 3.525 3.960 -0.369 0.000 0.223 78 G HA3 -0.213 3.525 3.960 -0.369 0.000 0.223 78 G C 0.079 175.004 174.900 0.042 0.000 0.990 78 G CA 0.200 45.259 45.100 -0.069 0.000 0.671 78 G HN 0.514 nan 8.290 nan 0.000 0.521 79 H N -0.939 118.094 119.070 -0.061 0.000 2.317 79 H HA 0.648 4.983 4.556 -0.367 0.000 0.231 79 H C -0.234 175.085 175.328 -0.016 0.000 1.442 79 H CA -0.935 55.092 56.048 -0.034 0.000 1.336 79 H CB -0.175 29.572 29.762 -0.026 0.000 1.533 79 H HN 0.276 nan 8.280 nan 0.000 0.522 80 L N 1.123 122.332 121.223 -0.023 0.000 2.322 80 L HA 0.221 4.340 4.340 -0.369 0.000 0.279 80 L C 0.869 177.749 176.870 0.018 0.000 1.036 80 L CA -0.854 53.975 54.840 -0.019 0.000 0.807 80 L CB 1.867 43.915 42.059 -0.017 0.000 1.226 80 L HN 0.359 nan 8.230 nan 0.000 0.433 81 S N 4.086 119.801 115.700 0.025 0.000 2.642 81 S HA -0.007 4.241 4.470 -0.369 0.000 0.308 81 S C -1.125 173.486 174.600 0.019 0.000 1.255 81 S CA -0.883 57.330 58.200 0.022 0.000 1.057 81 S CB 0.552 63.760 63.200 0.013 0.000 0.785 81 S HN 0.486 nan 8.310 nan 0.000 0.500 82 P HA -0.174 nan 4.420 nan 0.000 0.218 82 P C 0.914 178.235 177.300 0.035 0.000 1.146 82 P CA 1.398 64.512 63.100 0.023 0.000 0.813 82 P CB -0.094 31.620 31.700 0.022 0.000 0.778 83 D N 0.559 120.981 120.400 0.036 0.000 2.117 83 D HA -0.146 4.272 4.640 -0.369 0.000 0.198 83 D C 2.151 178.512 176.300 0.101 0.000 0.982 83 D CA 0.850 54.891 54.000 0.068 0.000 0.828 83 D CB -1.299 39.523 40.800 0.037 0.000 0.967 83 D HN 0.229 nan 8.370 nan 0.000 0.464 84 I N 0.692 121.299 120.570 0.062 0.000 2.264 84 I HA -0.229 3.720 4.170 -0.369 0.000 0.248 84 I C 2.471 178.594 176.117 0.010 0.000 1.111 84 I CA 0.725 62.058 61.300 0.056 0.000 1.382 84 I CB -0.086 37.929 38.000 0.026 0.000 1.060 84 I HN -0.067 nan 8.210 nan 0.000 0.418 85 V N 0.979 120.894 119.914 0.001 0.000 2.358 85 V HA -0.227 3.671 4.120 -0.369 0.000 0.246 85 V C 2.772 178.874 176.094 0.014 0.000 1.047 85 V CA 1.712 63.997 62.300 -0.025 0.000 1.035 85 V CB -1.132 30.684 31.823 -0.011 0.000 0.658 85 V HN 0.467 nan 8.190 nan 0.000 0.452 86 A N 0.008 122.862 122.820 0.056 0.000 1.917 86 A HA -0.239 3.859 4.320 -0.369 0.000 0.219 86 A C 2.220 179.874 177.584 0.118 0.000 1.182 86 A CA 1.899 53.987 52.037 0.085 0.000 0.633 86 A CB -0.446 18.614 19.000 0.101 0.000 0.819 86 A HN 0.529 nan 8.150 nan 0.000 0.448 87 E N 0.013 120.302 120.200 0.147 0.000 2.077 87 E HA -0.202 3.926 4.350 -0.369 0.000 0.193 87 E C 2.207 178.924 176.600 0.196 0.000 0.989 87 E CA 1.416 57.946 56.400 0.216 0.000 0.800 87 E CB -0.492 29.344 29.700 0.227 0.000 0.746 87 E HN 0.812 nan 8.360 nan 0.000 0.452 88 Q N 0.610 120.446 119.800 0.060 0.000 2.124 88 Q HA -0.098 4.021 4.340 -0.369 0.000 0.202 88 Q C 2.109 178.224 176.000 0.191 0.000 0.977 88 Q CA 1.014 56.827 55.803 0.017 0.000 0.850 88 Q CB -0.152 28.215 28.738 -0.618 0.000 0.901 88 Q HN 0.204 nan 8.270 nan 0.000 0.429 89 K N 0.895 121.367 120.400 0.119 0.000 2.147 89 K HA -0.131 3.968 4.320 -0.369 0.000 0.205 89 K C 1.931 178.626 176.600 0.158 0.000 1.049 89 K CA 0.971 57.340 56.287 0.136 0.000 0.936 89 K CB 0.014 32.569 32.500 0.092 0.000 0.722 89 K HN 0.125 nan 8.250 nan 0.000 0.446 90 K N 0.807 121.311 120.400 0.173 0.000 2.062 90 K HA -0.034 4.064 4.320 -0.369 0.000 0.205 90 K C 2.134 178.844 176.600 0.183 0.000 1.051 90 K CA 0.754 57.140 56.287 0.164 0.000 0.941 90 K CB -0.028 32.579 32.500 0.179 0.000 0.719 90 K HN 0.067 nan 8.250 nan 0.000 0.440 91 L N 1.270 122.647 121.223 0.258 0.000 2.056 91 L HA -0.198 3.921 4.340 -0.369 0.000 0.207 91 L C 2.146 179.080 176.870 0.106 0.000 1.078 91 L CA 1.406 56.371 54.840 0.208 0.000 0.749 91 L CB -0.179 42.073 42.059 0.322 0.000 0.901 91 L HN 0.256 nan 8.230 nan 0.000 0.433 92 E N -0.406 119.930 120.200 0.226 0.000 2.153 92 E HA -0.226 3.902 4.350 -0.369 0.000 0.194 92 E C 2.096 178.769 176.600 0.121 0.000 0.988 92 E CA 1.061 57.580 56.400 0.198 0.000 0.811 92 E CB -0.073 29.790 29.700 0.271 0.000 0.746 92 E HN 0.536 nan 8.360 nan 0.000 0.466 93 A N 1.430 124.317 122.820 0.113 0.000 1.970 93 A HA 0.199 4.298 4.320 -0.369 0.000 0.216 93 A C 1.430 179.057 177.584 0.072 0.000 1.170 93 A CA 0.631 52.717 52.037 0.082 0.000 0.645 93 A CB -0.071 18.976 19.000 0.077 0.000 0.816 93 A HN 0.215 nan 8.150 nan 0.000 0.447 94 A N 0.239 123.109 122.820 0.084 0.000 2.440 94 A HA 0.382 4.480 4.320 -0.369 0.000 0.251 94 A C 0.428 178.094 177.584 0.136 0.000 1.089 94 A CA 0.055 52.153 52.037 0.102 0.000 0.779 94 A CB 0.218 19.280 19.000 0.103 0.000 1.022 94 A HN 0.379 nan 8.150 nan 0.000 0.492 95 D N 0.536 121.036 120.400 0.166 0.000 2.259 95 D HA 0.068 4.486 4.640 -0.369 0.000 0.216 95 D C 0.059 176.650 176.300 0.485 0.000 0.961 95 D CA 0.850 54.993 54.000 0.238 0.000 0.878 95 D CB 0.159 40.906 40.800 -0.088 0.000 1.009 95 D HN 0.393 nan 8.370 nan 0.000 0.490 96 L N 1.128 122.603 121.223 0.422 0.000 2.329 96 L HA 0.382 4.500 4.340 -0.369 0.000 0.279 96 L C -1.170 175.800 176.870 0.167 0.000 1.014 96 L CA -0.618 54.469 54.840 0.411 0.000 0.814 96 L CB 2.150 44.405 42.059 0.327 0.000 1.257 96 L HN -0.329 nan 8.230 nan 0.000 0.424 97 V N 6.594 126.564 119.914 0.092 0.000 2.409 97 V HA 0.459 4.357 4.120 -0.369 0.000 0.290 97 V C -0.088 175.845 176.094 -0.269 0.000 1.017 97 V CA -0.424 61.797 62.300 -0.131 0.000 0.841 97 V CB 1.331 33.083 31.823 -0.118 0.000 1.003 97 V HN 0.594 nan 8.190 nan 0.000 0.426 98 I N 4.755 125.129 120.570 -0.326 0.000 2.359 98 I HA 0.487 4.436 4.170 -0.369 0.000 0.294 98 I C -0.936 174.934 176.117 -0.412 0.000 0.987 98 I CA -0.294 60.882 61.300 -0.207 0.000 1.225 98 I CB 1.489 39.456 38.000 -0.055 0.000 1.366 98 I HN 0.402 nan 8.210 nan 0.000 0.466 99 F N 4.235 124.205 119.950 0.032 0.000 2.382 99 F HA 0.343 4.863 4.527 -0.012 0.000 0.361 99 F C 0.213 176.113 175.800 0.167 0.000 1.109 99 F CA -0.674 57.358 58.000 0.054 0.000 1.031 99 F CB 1.389 40.459 39.000 0.116 0.000 1.234 99 F HN 0.375 nan 8.300 nan 0.000 0.445 100 Q N 5.412 125.351 119.800 0.233 0.000 2.314 100 Q HA 0.667 4.785 4.340 -0.369 0.000 0.259 100 Q C -1.378 174.804 176.000 0.304 0.000 0.951 100 Q CA -0.437 55.450 55.803 0.140 0.000 0.909 100 Q CB 0.832 29.579 28.738 0.016 0.000 1.236 100 Q HN 0.487 nan 8.270 nan 0.000 0.444 101 F N 1.951 121.895 119.950 -0.009 0.000 2.746 101 F HA 0.702 4.992 4.527 -0.395 0.000 0.311 101 F C -3.096 172.710 175.800 0.010 0.000 1.135 101 F CA -2.149 55.868 58.000 0.028 0.000 0.954 101 F CB 0.857 39.870 39.000 0.022 0.000 1.276 101 F HN 0.343 nan 8.300 nan 0.000 0.440 102 P HA 0.280 nan 4.420 nan 0.000 0.281 102 P C -0.985 176.333 177.300 0.031 0.000 1.249 102 P CA -0.263 62.837 63.100 -0.000 0.000 0.810 102 P CB 2.116 33.878 31.700 0.103 0.000 1.008 103 L N 2.838 123.994 121.223 -0.112 0.000 2.361 103 L HA 0.162 4.281 4.340 -0.369 0.000 0.278 103 L C 0.058 176.919 176.870 -0.015 0.000 1.113 103 L CA 0.761 55.570 54.840 -0.053 0.000 0.849 103 L CB -0.298 41.631 42.059 -0.218 0.000 1.155 103 L HN 0.298 nan 8.230 nan 0.000 0.452 104 Q N 4.890 124.745 119.800 0.092 0.000 2.310 104 Q HA 0.208 4.327 4.340 -0.369 0.000 0.270 104 Q C -1.266 174.856 176.000 0.203 0.000 1.025 104 Q CA -0.661 55.177 55.803 0.059 0.000 0.772 104 Q CB 1.128 29.939 28.738 0.121 0.000 1.253 104 Q HN 0.732 nan 8.270 nan 0.000 0.450 105 W N 3.356 124.716 121.300 0.100 0.000 6.357 105 W HA -0.277 4.157 4.660 -0.376 0.000 0.428 105 W C -0.510 176.192 176.519 0.305 0.000 1.724 105 W CA -0.134 57.337 57.345 0.210 0.000 1.048 105 W CB -1.464 28.091 29.460 0.157 0.000 2.943 105 W HN 0.857 nan 8.180 nan 0.000 1.407 106 F N -1.025 119.062 119.950 0.228 0.000 3.109 106 F HA -0.281 4.023 4.527 -0.372 0.000 0.278 106 F C 1.374 177.277 175.800 0.173 0.000 0.890 106 F CA 1.755 59.864 58.000 0.182 0.000 0.972 106 F CB -1.505 37.608 39.000 0.190 0.000 1.070 106 F HN 0.362 nan 8.300 nan 0.000 0.578 107 G N -1.560 107.403 108.800 0.272 0.000 2.753 107 G HA2 0.557 4.295 3.960 -0.369 0.000 0.303 107 G HA3 0.557 4.295 3.960 -0.369 0.000 0.303 107 G C -1.229 173.812 174.900 0.235 0.000 1.242 107 G CA -0.218 45.020 45.100 0.229 0.000 0.810 107 G HN 0.006 nan 8.290 nan 0.000 0.515 108 V N 2.383 122.365 119.914 0.113 0.000 2.546 108 V HA 0.393 4.291 4.120 -0.369 0.000 0.284 108 V C -1.752 174.335 176.094 -0.012 0.000 1.050 108 V CA -1.031 61.213 62.300 -0.092 0.000 0.981 108 V CB 1.464 33.125 31.823 -0.270 0.000 0.990 108 V HN 0.505 nan 8.190 nan 0.000 0.474 109 P HA 0.038 nan 4.420 nan 0.000 0.267 109 P C 0.491 177.802 177.300 0.019 0.000 1.201 109 P CA 0.215 63.346 63.100 0.052 0.000 0.775 109 P CB 0.544 32.283 31.700 0.065 0.000 0.854 110 A N 2.434 125.289 122.820 0.058 0.000 1.978 110 A HA -0.211 3.888 4.320 -0.369 0.000 0.220 110 A C 1.949 179.547 177.584 0.023 0.000 1.170 110 A CA 1.473 53.536 52.037 0.044 0.000 0.636 110 A CB -1.344 17.688 19.000 0.054 0.000 0.810 110 A HN 0.582 nan 8.150 nan 0.000 0.448 111 I N -0.772 119.793 120.570 -0.008 0.000 2.315 111 I HA -0.153 3.796 4.170 -0.369 0.000 0.248 111 I C 2.119 178.213 176.117 -0.038 0.000 1.117 111 I CA 1.120 62.400 61.300 -0.034 0.000 1.404 111 I CB -0.124 37.755 38.000 -0.202 0.000 1.071 111 I HN 0.377 nan 8.210 nan 0.000 0.419 112 L N -0.331 120.806 121.223 -0.143 0.000 2.162 112 L HA -0.132 3.987 4.340 -0.369 0.000 0.205 112 L C 2.403 179.144 176.870 -0.215 0.000 1.086 112 L CA 1.037 55.686 54.840 -0.319 0.000 0.778 112 L CB -0.445 41.328 42.059 -0.477 0.000 0.928 112 L HN 0.165 nan 8.230 nan 0.000 0.446 113 K N 0.653 121.038 120.400 -0.026 0.000 2.032 113 K HA -0.131 3.967 4.320 -0.369 0.000 0.209 113 K C 1.793 178.477 176.600 0.140 0.000 1.048 113 K CA 1.875 58.239 56.287 0.127 0.000 0.927 113 K CB -0.972 31.572 32.500 0.073 0.000 0.712 113 K HN 0.298 nan 8.250 nan 0.000 0.441 114 G N -0.946 107.925 108.800 0.119 0.000 2.471 114 G HA2 -0.228 3.511 3.960 -0.369 0.000 0.219 114 G HA3 -0.228 3.511 3.960 -0.369 0.000 0.219 114 G C 1.444 176.509 174.900 0.275 0.000 1.125 114 G CA 0.568 45.761 45.100 0.155 0.000 0.775 114 G HN 0.508 nan 8.290 nan 0.000 0.548 115 W N 0.768 122.088 121.300 0.032 0.000 2.381 115 W HA 0.084 4.492 4.660 -0.419 0.000 0.301 115 W C 1.994 178.449 176.519 -0.108 0.000 1.205 115 W CA 0.952 58.230 57.345 -0.113 0.000 1.285 115 W CB -0.211 28.843 29.460 -0.677 0.000 1.133 115 W HN 0.119 nan 8.180 nan 0.000 0.521 116 F N 1.207 121.174 119.950 0.028 0.000 2.102 116 F HA -0.159 4.137 4.527 -0.385 0.000 0.298 116 F C 2.319 178.034 175.800 -0.142 0.000 1.105 116 F CA 2.087 59.906 58.000 -0.301 0.000 1.239 116 F CB -1.286 37.521 39.000 -0.322 0.000 0.991 116 F HN -0.052 nan 8.300 nan 0.000 0.474 117 E N -0.402 119.892 120.200 0.156 0.000 2.209 117 E HA -0.185 3.943 4.350 -0.369 0.000 0.196 117 E C 2.155 178.818 176.600 0.105 0.000 0.993 117 E CA 0.928 57.385 56.400 0.096 0.000 0.819 117 E CB -0.117 29.593 29.700 0.016 0.000 0.745 117 E HN 0.426 nan 8.360 nan 0.000 0.477 118 R N -0.226 120.330 120.500 0.093 0.000 2.195 118 R HA 0.084 4.202 4.340 -0.369 0.000 0.197 118 R C 2.188 178.551 176.300 0.104 0.000 0.990 118 R CA 0.352 56.530 56.100 0.131 0.000 1.048 118 R CB 0.427 30.790 30.300 0.105 0.000 0.997 118 R HN 0.031 nan 8.270 nan 0.000 0.502 119 V N 0.354 120.244 119.914 -0.041 0.000 2.599 119 V HA -0.010 3.889 4.120 -0.369 0.000 0.245 119 V C 0.664 176.974 176.094 0.359 0.000 1.046 119 V CA 0.874 63.141 62.300 -0.055 0.000 1.065 119 V CB -0.192 31.279 31.823 -0.588 0.000 0.703 119 V HN 0.044 nan 8.190 nan 0.000 0.464 120 F N 1.291 121.323 119.950 0.136 0.000 2.678 120 F HA 0.377 4.658 4.527 -0.410 0.000 0.358 120 F C 0.295 176.283 175.800 0.314 0.000 1.256 120 F CA -1.136 57.055 58.000 0.317 0.000 1.278 120 F CB -0.998 38.199 39.000 0.328 0.000 1.681 120 F HN 0.021 nan 8.300 nan 0.000 0.661 121 I N 0.405 121.197 120.570 0.371 0.000 2.499 121 I HA 0.386 4.334 4.170 -0.369 0.000 0.296 121 I C 1.171 177.200 176.117 -0.145 0.000 0.992 121 I CA -0.233 61.167 61.300 0.167 0.000 1.297 121 I CB 1.078 39.095 38.000 0.028 0.000 1.410 121 I HN 0.448 nan 8.210 nan 0.000 0.507 122 G N 2.949 111.570 108.800 -0.297 0.000 2.583 122 G HA2 0.092 3.831 3.960 -0.369 0.000 0.230 122 G HA3 0.092 3.831 3.960 -0.369 0.000 0.230 122 G C 0.572 175.052 174.900 -0.700 0.000 1.249 122 G CA 0.597 45.156 45.100 -0.903 0.000 0.857 122 G HN 0.880 nan 8.290 nan 0.000 0.569 123 E N 0.253 119.973 120.200 -0.800 0.000 4.724 123 E HA -0.345 3.784 4.350 -0.369 0.000 0.169 123 E C 1.262 177.558 176.600 -0.506 0.000 1.223 123 E CA 2.479 58.592 56.400 -0.477 0.000 2.386 123 E CB -1.788 27.813 29.700 -0.165 0.000 1.790 123 E HN 0.716 nan 8.360 nan 0.000 0.449 124 F N 0.745 120.159 119.950 -0.892 0.000 2.039 124 F HA 0.180 4.485 4.527 -0.371 0.000 0.294 124 F C 2.156 177.519 175.800 -0.728 0.000 1.130 124 F CA 3.182 60.633 58.000 -0.915 0.000 1.189 124 F CB -0.877 37.294 39.000 -1.382 0.000 0.983 124 F HN 0.205 nan 8.300 nan 0.000 0.471 125 A N -1.533 120.664 122.820 -1.038 0.000 2.044 125 A HA 0.182 4.280 4.320 -0.369 0.000 0.213 125 A C -0.358 176.650 177.584 -0.961 0.000 1.169 125 A CA 0.850 52.121 52.037 -1.278 0.000 0.724 125 A CB -0.768 17.803 19.000 -0.716 0.000 0.840 125 A HN 0.649 nan 8.150 nan 0.000 0.463 126 Y N -3.506 116.358 120.300 -0.727 0.000 2.571 126 Y HA 0.734 5.062 4.550 -0.370 0.000 0.341 126 Y C -0.955 174.566 175.900 -0.630 0.000 1.076 126 Y CA -1.085 56.582 58.100 -0.722 0.000 1.029 126 Y CB 0.809 38.935 38.460 -0.556 0.000 1.308 126 Y HN -0.198 nan 8.280 nan 0.000 0.461 127 T N 3.117 117.341 114.554 -0.550 0.000 2.928 127 T HA 0.212 4.341 4.350 -0.369 0.000 0.296 127 T C -0.342 174.211 174.700 -0.245 0.000 1.000 127 T CA -0.511 61.314 62.100 -0.458 0.000 0.989 127 T CB 0.467 69.137 68.868 -0.331 0.000 1.005 127 T HN 0.681 nan 8.240 nan 0.000 0.442 128 Y N 1.154 121.483 120.300 0.049 0.000 2.483 128 Y HA 0.051 4.381 4.550 -0.367 0.000 0.291 128 Y C 2.275 178.243 175.900 0.113 0.000 1.143 128 Y CA 0.649 58.821 58.100 0.119 0.000 1.289 128 Y CB -0.362 38.221 38.460 0.206 0.000 0.983 128 Y HN 0.766 nan 8.280 nan 0.000 0.556 129 A N -0.781 122.145 122.820 0.177 0.000 2.267 129 A HA 0.623 4.721 4.320 -0.369 0.000 0.213 129 A C 1.326 178.930 177.584 0.034 0.000 1.192 129 A CA 0.503 52.622 52.037 0.138 0.000 0.851 129 A CB -0.181 18.884 19.000 0.109 0.000 0.881 129 A HN 0.171 nan 8.150 nan 0.000 0.494 130 A N 0.146 122.928 122.820 -0.064 0.000 3.355 130 A HA 0.616 4.715 4.320 -0.369 0.000 0.290 130 A C -0.016 177.407 177.584 -0.268 0.000 0.973 130 A CA -0.410 51.543 52.037 -0.140 0.000 0.933 130 A CB -0.276 18.613 19.000 -0.186 0.000 1.138 130 A HN 0.311 nan 8.150 nan 0.000 0.490 131 M N 0.509 119.987 119.600 -0.203 0.000 2.228 131 M HA 0.366 4.625 4.480 -0.369 0.000 0.326 131 M C 0.755 176.863 176.300 -0.320 0.000 1.122 131 M CA 0.141 55.207 55.300 -0.391 0.000 1.161 131 M CB 0.089 32.645 32.600 -0.072 0.000 1.437 131 M HN 0.652 nan 8.290 nan 0.000 0.465 132 Y N 0.345 120.342 120.300 -0.506 0.000 2.790 132 Y HA -0.467 3.858 4.550 -0.376 0.000 0.466 132 Y C 1.764 177.319 175.900 -0.574 0.000 1.130 132 Y CA 2.089 59.818 58.100 -0.618 0.000 2.703 132 Y CB -1.533 36.684 38.460 -0.405 0.000 1.159 132 Y HN 0.841 nan 8.280 nan 0.000 0.625 133 D N 0.396 120.681 120.400 -0.192 0.000 2.393 133 D HA -0.131 4.287 4.640 -0.369 0.000 0.220 133 D C 0.823 177.078 176.300 -0.075 0.000 0.974 133 D CA 1.565 55.526 54.000 -0.065 0.000 0.931 133 D CB -0.312 40.560 40.800 0.120 0.000 0.889 133 D HN 0.379 nan 8.370 nan 0.000 0.512 134 K N 0.577 120.903 120.400 -0.122 0.000 2.455 134 K HA 0.287 4.386 4.320 -0.369 0.000 0.206 134 K C 0.892 177.357 176.600 -0.224 0.000 1.027 134 K CA -0.225 55.989 56.287 -0.122 0.000 1.113 134 K CB 0.855 33.313 32.500 -0.070 0.000 0.850 134 K HN 0.157 nan 8.250 nan 0.000 0.503 135 G N 1.842 110.447 108.800 -0.325 0.000 2.634 135 G HA2 0.145 3.884 3.960 -0.369 0.000 0.255 135 G HA3 0.145 3.884 3.960 -0.369 0.000 0.255 135 G C -1.761 172.873 174.900 -0.445 0.000 1.205 135 G CA -0.955 43.866 45.100 -0.465 0.000 0.884 135 G HN -0.102 nan 8.290 nan 0.000 0.549 136 P HA -0.046 nan 4.420 nan 0.000 0.218 136 P C 0.768 177.761 177.300 -0.511 0.000 1.149 136 P CA 0.942 63.651 63.100 -0.651 0.000 0.817 136 P CB 0.088 31.184 31.700 -1.007 0.000 0.785 137 F N -0.507 119.126 119.950 -0.529 0.000 2.660 137 F HA 0.224 4.521 4.527 -0.384 0.000 0.297 137 F C 1.758 177.307 175.800 -0.419 0.000 1.132 137 F CA -0.716 56.915 58.000 -0.615 0.000 1.372 137 F CB -1.062 37.197 39.000 -1.235 0.000 1.003 137 F HN -0.074 nan 8.300 nan 0.000 0.524 138 R N -1.043 119.387 120.500 -0.117 0.000 2.200 138 R HA -0.082 4.037 4.340 -0.369 0.000 0.234 138 R C 0.999 177.321 176.300 0.037 0.000 1.127 138 R CA 1.534 57.612 56.100 -0.036 0.000 0.989 138 R CB -0.874 29.392 30.300 -0.056 0.000 0.869 138 R HN 0.073 nan 8.270 nan 0.000 0.459 139 S N -0.101 115.630 115.700 0.050 0.000 2.634 139 S HA 0.168 4.416 4.470 -0.369 0.000 0.221 139 S C -0.158 174.572 174.600 0.216 0.000 0.952 139 S CA -0.144 58.127 58.200 0.119 0.000 0.930 139 S CB 0.180 63.448 63.200 0.112 0.000 0.780 139 S HN 0.279 nan 8.310 nan 0.000 0.498 140 K N 1.282 121.799 120.400 0.195 0.000 2.306 140 K HA 0.546 4.644 4.320 -0.369 0.000 0.236 140 K C -0.651 176.227 176.600 0.463 0.000 1.013 140 K CA -0.795 55.712 56.287 0.366 0.000 0.857 140 K CB 1.422 34.049 32.500 0.212 0.000 1.214 140 K HN -0.038 nan 8.250 nan 0.000 0.449 141 K N 0.578 121.304 120.400 0.543 0.000 2.468 141 K HA 0.557 4.656 4.320 -0.369 0.000 0.252 141 K C -1.367 175.394 176.600 0.268 0.000 0.932 141 K CA -0.789 55.706 56.287 0.347 0.000 0.794 141 K CB 2.260 34.812 32.500 0.086 0.000 1.241 141 K HN 0.658 nan 8.250 nan 0.000 0.428 142 A N 1.903 124.767 122.820 0.073 0.000 2.356 142 A HA 0.832 4.930 4.320 -0.369 0.000 0.323 142 A C -0.876 176.759 177.584 0.086 0.000 1.119 142 A CA -0.688 51.290 52.037 -0.100 0.000 0.790 142 A CB 1.214 19.938 19.000 -0.460 0.000 1.273 142 A HN 0.370 nan 8.150 nan 0.000 0.452 143 V N 1.206 121.209 119.914 0.148 0.000 2.888 143 V HA 0.465 4.363 4.120 -0.369 0.000 0.309 143 V C -0.773 175.464 176.094 0.238 0.000 1.114 143 V CA -0.424 61.988 62.300 0.186 0.000 0.940 143 V CB 1.662 33.614 31.823 0.216 0.000 1.021 143 V HN 0.770 nan 8.190 nan 0.000 0.426 144 L N 2.564 123.886 121.223 0.166 0.000 2.305 144 L HA 0.637 4.756 4.340 -0.369 0.000 0.284 144 L C 0.117 176.927 176.870 -0.099 0.000 1.013 144 L CA -0.227 54.701 54.840 0.145 0.000 0.819 144 L CB 1.856 44.005 42.059 0.150 0.000 1.227 144 L HN 0.724 nan 8.230 nan 0.000 0.417 145 S N 5.089 120.669 115.700 -0.200 0.000 2.448 145 S HA 0.671 4.919 4.470 -0.369 0.000 0.320 145 S C -0.568 173.711 174.600 -0.535 0.000 1.071 145 S CA -0.477 57.432 58.200 -0.484 0.000 1.113 145 S CB 0.095 62.902 63.200 -0.655 0.000 0.972 145 S HN 0.443 nan 8.310 nan 0.000 0.465 146 I N 4.471 124.687 120.570 -0.589 0.000 2.465 146 I HA 0.364 4.312 4.170 -0.369 0.000 0.291 146 I C 0.350 176.162 176.117 -0.507 0.000 1.014 146 I CA -0.798 60.082 61.300 -0.699 0.000 1.093 146 I CB 2.339 39.877 38.000 -0.770 0.000 1.267 146 I HN 0.526 nan 8.210 nan 0.000 0.431 147 T N 1.121 115.446 114.554 -0.383 0.000 2.907 147 T HA 0.634 4.762 4.350 -0.369 0.000 0.284 147 T C -0.092 174.468 174.700 -0.233 0.000 1.004 147 T CA -0.573 61.385 62.100 -0.236 0.000 1.063 147 T CB 1.770 70.588 68.868 -0.083 0.000 0.992 147 T HN 0.538 nan 8.240 nan 0.000 0.483 148 T N 1.029 115.482 114.554 -0.168 0.000 2.903 148 T HA 0.611 4.739 4.350 -0.369 0.000 0.299 148 T C 1.312 176.025 174.700 0.021 0.000 1.093 148 T CA -0.371 61.676 62.100 -0.088 0.000 1.002 148 T CB 1.774 70.612 68.868 -0.051 0.000 1.127 148 T HN 0.797 nan 8.240 nan 0.000 0.488 149 G N 0.879 109.704 108.800 0.042 0.000 2.408 149 G HA2 0.319 4.058 3.960 -0.369 0.000 0.213 149 G HA3 0.319 4.058 3.960 -0.369 0.000 0.213 149 G C 0.792 175.803 174.900 0.185 0.000 1.177 149 G CA 0.241 45.389 45.100 0.079 0.000 0.802 149 G HN 0.892 nan 8.290 nan 0.000 0.533 150 G N 0.692 109.635 108.800 0.238 0.000 2.415 150 G HA2 0.418 4.156 3.960 -0.369 0.000 0.269 150 G HA3 0.418 4.156 3.960 -0.369 0.000 0.269 150 G C 0.513 175.581 174.900 0.280 0.000 1.209 150 G CA 0.509 45.761 45.100 0.253 0.000 0.835 150 G HN 0.645 nan 8.290 nan 0.000 0.534 151 S N 0.964 116.707 115.700 0.071 0.000 2.569 151 S HA 0.210 4.458 4.470 -0.369 0.000 0.274 151 S C 1.728 176.186 174.600 -0.236 0.000 1.353 151 S CA 0.163 58.342 58.200 -0.034 0.000 1.023 151 S CB 1.279 64.412 63.200 -0.113 0.000 0.876 151 S HN 1.046 nan 8.310 nan 0.000 0.540 152 G N 0.566 108.975 108.800 -0.653 0.000 2.559 152 G HA2 -0.115 3.623 3.960 -0.369 0.000 0.216 152 G HA3 -0.115 3.623 3.960 -0.369 0.000 0.216 152 G C 1.515 176.129 174.900 -0.476 0.000 1.126 152 G CA 0.630 44.951 45.100 -1.298 0.000 0.778 152 G HN 1.007 nan 8.290 nan 0.000 0.543 153 S N 0.253 115.783 115.700 -0.283 0.000 2.387 153 S HA -0.002 4.246 4.470 -0.369 0.000 0.226 153 S C 2.297 176.783 174.600 -0.190 0.000 1.026 153 S CA 0.851 58.942 58.200 -0.183 0.000 0.972 153 S CB -0.328 62.781 63.200 -0.151 0.000 0.814 153 S HN 0.307 nan 8.310 nan 0.000 0.477 154 M N -0.252 119.188 119.600 -0.267 0.000 2.446 154 M HA 0.015 4.273 4.480 -0.369 0.000 0.263 154 M C 0.665 176.704 176.300 -0.435 0.000 1.066 154 M CA 1.309 56.351 55.300 -0.430 0.000 1.087 154 M CB -0.352 31.866 32.600 -0.637 0.000 1.406 154 M HN 0.395 nan 8.290 nan 0.000 0.459 155 Y N -0.864 119.388 120.300 -0.081 0.000 2.584 155 Y HA 0.206 4.539 4.550 -0.360 0.000 0.254 155 Y C 1.529 177.431 175.900 0.003 0.000 1.177 155 Y CA -0.734 57.382 58.100 0.026 0.000 1.216 155 Y CB -0.090 38.408 38.460 0.062 0.000 1.172 155 Y HN 0.100 nan 8.280 nan 0.000 0.529 156 S N -0.746 114.985 115.700 0.052 0.000 2.632 156 S HA 0.163 4.412 4.470 -0.369 0.000 0.267 156 S C 1.243 175.873 174.600 0.050 0.000 1.193 156 S CA -0.528 57.695 58.200 0.039 0.000 1.003 156 S CB 0.288 63.481 63.200 -0.012 0.000 1.073 156 S HN 0.318 nan 8.310 nan 0.000 0.553 157 L N 0.601 121.846 121.223 0.036 0.000 2.275 157 L HA -0.052 4.067 4.340 -0.369 0.000 0.215 157 L C 1.790 178.667 176.870 0.012 0.000 1.119 157 L CA 0.931 55.790 54.840 0.032 0.000 0.790 157 L CB -0.619 41.457 42.059 0.028 0.000 0.919 157 L HN 0.729 nan 8.230 nan 0.000 0.443 158 Q N 0.182 119.979 119.800 -0.006 0.000 2.175 158 Q HA 0.277 4.395 4.340 -0.369 0.000 0.225 158 Q C 0.394 176.366 176.000 -0.046 0.000 0.837 158 Q CA -0.037 55.753 55.803 -0.022 0.000 1.032 158 Q CB 0.503 29.226 28.738 -0.025 0.000 1.137 158 Q HN 0.189 nan 8.270 nan 0.000 0.483 159 G N 1.191 109.958 108.800 -0.054 0.000 2.425 159 G HA2 0.421 4.160 3.960 -0.369 0.000 0.302 159 G HA3 0.421 4.160 3.960 -0.369 0.000 0.302 159 G C 0.863 175.696 174.900 -0.112 0.000 1.159 159 G CA -0.738 44.293 45.100 -0.115 0.000 0.865 159 G HN 0.127 nan 8.290 nan 0.000 0.515 160 I N -0.077 120.386 120.570 -0.178 0.000 2.248 160 I HA -0.177 3.771 4.170 -0.369 0.000 0.248 160 I C 2.013 178.121 176.117 -0.015 0.000 1.107 160 I CA 1.156 62.381 61.300 -0.125 0.000 1.373 160 I CB -0.952 36.942 38.000 -0.177 0.000 1.055 160 I HN 0.420 nan 8.210 nan 0.000 0.418 161 H N 1.501 120.517 119.070 -0.089 0.000 2.524 161 H HA 0.344 4.680 4.556 -0.367 0.000 0.282 161 H C 1.504 176.908 175.328 0.127 0.000 1.016 161 H CA 0.267 56.337 56.048 0.036 0.000 1.270 161 H CB -0.767 28.854 29.762 -0.234 0.000 1.394 161 H HN 0.516 nan 8.280 nan 0.000 0.568 162 G N 0.768 109.667 108.800 0.166 0.000 2.730 162 G HA2 -0.230 3.509 3.960 -0.369 0.000 0.686 162 G HA3 -0.230 3.509 3.960 -0.369 0.000 0.686 162 G C -0.821 174.223 174.900 0.240 0.000 1.343 162 G CA -0.298 44.898 45.100 0.160 0.000 0.826 162 G HN 0.391 nan 8.290 nan 0.000 0.582 163 D N -0.127 120.381 120.400 0.180 0.000 2.525 163 D HA 0.231 4.650 4.640 -0.369 0.000 0.235 163 D C 1.642 178.106 176.300 0.274 0.000 1.137 163 D CA 0.485 54.603 54.000 0.196 0.000 0.868 163 D CB 0.724 41.597 40.800 0.122 0.000 1.180 163 D HN 0.565 nan 8.370 nan 0.000 0.465 164 M N 3.702 123.473 119.600 0.286 0.000 2.229 164 M HA -0.083 4.176 4.480 -0.369 0.000 0.264 164 M C 1.222 177.631 176.300 0.182 0.000 1.063 164 M CA 1.386 56.829 55.300 0.239 0.000 1.114 164 M CB -0.291 32.418 32.600 0.182 0.000 1.387 164 M HN 0.415 nan 8.290 nan 0.000 0.420 165 N N -0.397 118.401 118.700 0.164 0.000 2.289 165 N HA -0.114 4.404 4.740 -0.369 0.000 0.184 165 N C 1.581 177.204 175.510 0.188 0.000 1.016 165 N CA 1.574 54.717 53.050 0.155 0.000 0.872 165 N CB -0.156 38.400 38.487 0.115 0.000 0.973 165 N HN 0.325 nan 8.380 nan 0.000 0.433 166 V N 1.261 121.280 119.914 0.174 0.000 2.649 166 V HA -0.030 3.869 4.120 -0.369 0.000 0.248 166 V C 2.184 178.426 176.094 0.246 0.000 1.054 166 V CA 0.709 63.114 62.300 0.176 0.000 1.073 166 V CB -0.125 31.766 31.823 0.114 0.000 0.699 166 V HN 0.181 nan 8.190 nan 0.000 0.463 167 I N -0.327 120.395 120.570 0.253 0.000 2.439 167 I HA -0.182 3.766 4.170 -0.369 0.000 0.251 167 I C 2.156 178.405 176.117 0.219 0.000 1.139 167 I CA 1.428 62.886 61.300 0.264 0.000 1.438 167 I CB -0.157 38.023 38.000 0.300 0.000 1.085 167 I HN 0.257 nan 8.210 nan 0.000 0.427 168 L N -0.565 120.782 121.223 0.208 0.000 2.179 168 L HA -0.162 3.956 4.340 -0.369 0.000 0.208 168 L C 2.428 179.431 176.870 0.222 0.000 1.096 168 L CA 0.778 55.727 54.840 0.181 0.000 0.779 168 L CB -0.571 41.582 42.059 0.157 0.000 0.922 168 L HN 0.516 nan 8.230 nan 0.000 0.443 169 W N 3.035 124.395 121.300 0.099 0.000 2.289 169 W HA -0.240 4.226 4.660 -0.322 0.000 0.331 169 W C -0.643 175.930 176.519 0.090 0.000 1.283 169 W CA 2.109 59.519 57.345 0.108 0.000 1.252 169 W CB -1.568 27.943 29.460 0.086 0.000 1.153 169 W HN 0.096 nan 8.180 nan 0.000 0.467 170 P HA -0.249 nan 4.420 nan 0.000 0.216 170 P C 1.578 178.739 177.300 -0.232 0.000 1.154 170 P CA 2.753 65.767 63.100 -0.144 0.000 0.865 170 P CB -0.354 31.353 31.700 0.012 0.000 0.789 171 I N -1.294 119.184 120.570 -0.153 0.000 2.206 171 I HA -0.197 3.751 4.170 -0.369 0.000 0.239 171 I C 2.521 178.514 176.117 -0.206 0.000 1.078 171 I CA 1.291 62.468 61.300 -0.206 0.000 1.367 171 I CB -0.928 37.009 38.000 -0.105 0.000 1.078 171 I HN -0.089 nan 8.210 nan 0.000 0.413 172 Q N 0.081 119.827 119.800 -0.090 0.000 2.119 172 Q HA -0.164 3.954 4.340 -0.369 0.000 0.201 172 Q C 2.338 178.274 176.000 -0.107 0.000 0.972 172 Q CA 1.880 57.685 55.803 0.003 0.000 0.847 172 Q CB -0.149 28.706 28.738 0.195 0.000 0.903 172 Q HN 0.433 nan 8.270 nan 0.000 0.433 173 S N -0.288 115.224 115.700 -0.314 0.000 2.444 173 S HA 0.033 4.281 4.470 -0.369 0.000 0.223 173 S C 1.980 176.384 174.600 -0.327 0.000 1.054 173 S CA 0.728 58.605 58.200 -0.539 0.000 0.947 173 S CB -0.298 61.977 63.200 -1.541 0.000 0.850 173 S HN 0.436 nan 8.310 nan 0.000 0.527 174 G N 1.398 109.923 108.800 -0.458 0.000 2.422 174 G HA2 -0.033 3.706 3.960 -0.369 0.000 0.218 174 G HA3 -0.033 3.706 3.960 -0.369 0.000 0.218 174 G C 1.294 176.034 174.900 -0.266 0.000 1.146 174 G CA 1.073 45.983 45.100 -0.317 0.000 0.769 174 G HN 0.555 nan 8.290 nan 0.000 0.547 175 I N -0.682 119.738 120.570 -0.250 0.000 3.196 175 I HA 0.161 4.109 4.170 -0.369 0.000 0.248 175 I C 2.554 178.701 176.117 0.049 0.000 1.105 175 I CA -0.042 61.134 61.300 -0.207 0.000 1.482 175 I CB -0.358 37.285 38.000 -0.595 0.000 1.400 175 I HN 0.014 nan 8.210 nan 0.000 0.464 176 L N 0.490 121.710 121.223 -0.006 0.000 1.970 176 L HA -0.263 3.855 4.340 -0.369 0.000 0.212 176 L C 2.816 179.858 176.870 0.287 0.000 1.071 176 L CA 1.934 56.911 54.840 0.229 0.000 0.751 176 L CB -0.957 41.136 42.059 0.055 0.000 0.889 176 L HN 0.364 nan 8.230 nan 0.000 0.432 177 H N -0.382 118.634 119.070 -0.090 0.000 2.395 177 H HA -0.203 4.119 4.556 -0.389 0.000 0.299 177 H C 1.858 177.056 175.328 -0.216 0.000 1.070 177 H CA 1.219 57.139 56.048 -0.212 0.000 1.356 177 H CB -0.219 29.096 29.762 -0.745 0.000 1.401 177 H HN 0.246 nan 8.280 nan 0.000 0.524 178 F N 0.084 119.713 119.950 -0.536 0.000 2.236 178 F HA -0.225 4.066 4.527 -0.394 0.000 0.302 178 F C 1.713 177.072 175.800 -0.735 0.000 1.073 178 F CA 1.294 58.581 58.000 -1.188 0.000 1.336 178 F CB -0.580 37.904 39.000 -0.860 0.000 1.040 178 F HN 0.223 nan 8.300 nan 0.000 0.507 179 C N 0.467 119.473 119.300 -0.490 0.000 2.697 179 C HA 0.489 4.727 4.460 -0.369 0.000 0.267 179 C C 2.077 176.749 174.990 -0.531 0.000 1.278 179 C CA 0.600 59.302 59.018 -0.527 0.000 1.708 179 C CB -0.835 26.768 27.740 -0.227 0.000 1.860 179 C HN 0.887 nan 8.230 nan 0.000 0.589 180 G N -0.068 108.469 108.800 -0.439 0.000 2.259 180 G HA2 -0.214 3.525 3.960 -0.369 0.000 0.217 180 G HA3 -0.214 3.525 3.960 -0.369 0.000 0.217 180 G C 0.106 174.970 174.900 -0.060 0.000 1.001 180 G CA -0.424 44.477 45.100 -0.331 0.000 0.627 180 G HN 0.313 nan 8.290 nan 0.000 0.501 181 F N 1.644 121.636 119.950 0.071 0.000 2.657 181 F HA 0.359 4.755 4.527 -0.219 0.000 0.347 181 F C 1.306 177.231 175.800 0.209 0.000 1.180 181 F CA 0.973 59.075 58.000 0.169 0.000 1.383 181 F CB 0.431 39.558 39.000 0.211 0.000 1.077 181 F HN 0.159 nan 8.300 nan 0.000 0.622 182 Q N 1.275 121.336 119.800 0.434 0.000 2.368 182 Q HA 0.410 4.529 4.340 -0.369 0.000 0.256 182 Q C -1.231 174.933 176.000 0.273 0.000 0.980 182 Q CA -0.591 55.387 55.803 0.291 0.000 0.887 182 Q CB 1.369 30.198 28.738 0.153 0.000 1.221 182 Q HN 0.368 nan 8.270 nan 0.000 0.458 183 V N 5.581 125.668 119.914 0.288 0.000 2.408 183 V HA 0.213 4.112 4.120 -0.369 0.000 0.267 183 V C 0.274 176.500 176.094 0.219 0.000 1.047 183 V CA -0.296 62.160 62.300 0.260 0.000 0.937 183 V CB 0.317 32.341 31.823 0.336 0.000 0.999 183 V HN 0.687 nan 8.190 nan 0.000 0.472 184 L N 3.555 124.873 121.223 0.159 0.000 2.454 184 L HA 0.416 4.535 4.340 -0.369 0.000 0.256 184 L C 0.792 177.733 176.870 0.118 0.000 1.136 184 L CA -0.694 54.221 54.840 0.126 0.000 0.804 184 L CB 0.545 42.676 42.059 0.121 0.000 1.181 184 L HN 0.588 nan 8.230 nan 0.000 0.469 185 E N 2.571 122.828 120.200 0.095 0.000 2.480 185 E HA 0.041 4.170 4.350 -0.369 0.000 0.258 185 E C -2.187 174.449 176.600 0.060 0.000 0.984 185 E CA -1.487 54.956 56.400 0.071 0.000 0.930 185 E CB -0.160 29.575 29.700 0.059 0.000 0.936 185 E HN 0.268 nan 8.360 nan 0.000 0.466 186 P HA -0.067 nan 4.420 nan 0.000 0.268 186 P C -0.728 176.504 177.300 -0.113 0.000 1.204 186 P CA -0.089 62.989 63.100 -0.037 0.000 0.768 186 P CB 0.722 32.392 31.700 -0.051 0.000 0.842 187 Q N 3.066 122.732 119.800 -0.223 0.000 2.441 187 Q HA 0.289 4.408 4.340 -0.369 0.000 0.234 187 Q C -0.850 174.905 176.000 -0.408 0.000 1.078 187 Q CA 0.027 55.620 55.803 -0.350 0.000 0.907 187 Q CB -0.670 27.618 28.738 -0.750 0.000 1.269 187 Q HN 0.414 nan 8.270 nan 0.000 0.502 188 L N 3.595 124.609 121.223 -0.348 0.000 2.260 188 L HA 0.419 4.538 4.340 -0.369 0.000 0.289 188 L C 0.122 176.703 176.870 -0.483 0.000 1.057 188 L CA -0.559 53.980 54.840 -0.501 0.000 0.811 188 L CB 1.089 42.805 42.059 -0.572 0.000 1.184 188 L HN 0.592 nan 8.230 nan 0.000 0.429 189 T N -0.092 114.175 114.554 -0.479 0.000 3.053 189 T HA 0.399 4.527 4.350 -0.369 0.000 0.363 189 T C -0.301 174.230 174.700 -0.281 0.000 1.239 189 T CA -0.572 61.350 62.100 -0.296 0.000 1.071 189 T CB -0.054 68.710 68.868 -0.172 0.000 1.089 189 T HN 0.162 nan 8.240 nan 0.000 0.527 190 Y N 2.497 122.735 120.300 -0.104 0.000 2.357 190 Y HA 0.290 4.623 4.550 -0.363 0.000 0.340 190 Y C 1.681 177.553 175.900 -0.046 0.000 1.260 190 Y CA 0.347 58.406 58.100 -0.067 0.000 1.425 190 Y CB 0.554 39.004 38.460 -0.017 0.000 1.326 190 Y HN 0.975 nan 8.280 nan 0.000 0.580 191 S N 0.241 116.071 115.700 0.216 0.000 3.294 191 S HA -0.293 3.955 4.470 -0.369 0.000 0.361 191 S C 0.998 175.631 174.600 0.055 0.000 0.935 191 S CA 0.561 58.871 58.200 0.183 0.000 1.263 191 S CB -1.835 61.503 63.200 0.231 0.000 0.891 191 S HN 0.708 nan 8.310 nan 0.000 0.487 192 I N 1.470 122.001 120.570 -0.065 0.000 2.399 192 I HA 0.001 3.950 4.170 -0.369 0.000 0.254 192 I C 2.109 178.087 176.117 -0.231 0.000 1.146 192 I CA 1.859 63.027 61.300 -0.220 0.000 1.412 192 I CB -0.916 36.913 38.000 -0.285 0.000 1.076 192 I HN 0.625 nan 8.210 nan 0.000 0.432 193 G N -1.141 107.528 108.800 -0.218 0.000 2.744 193 G HA2 -0.110 3.628 3.960 -0.369 0.000 0.211 193 G HA3 -0.110 3.628 3.960 -0.369 0.000 0.211 193 G C 1.021 175.625 174.900 -0.493 0.000 1.143 193 G CA 0.270 45.158 45.100 -0.354 0.000 0.788 193 G HN 0.589 nan 8.290 nan 0.000 0.534 194 H N -0.005 119.021 119.070 -0.073 0.000 2.510 194 H HA 0.196 4.530 4.556 -0.370 0.000 0.266 194 H C -0.276 175.011 175.328 -0.069 0.000 1.146 194 H CA -0.071 55.942 56.048 -0.058 0.000 0.993 194 H CB 0.514 30.251 29.762 -0.041 0.000 1.727 194 H HN 0.035 nan 8.280 nan 0.000 0.590 195 T N 3.092 117.623 114.554 -0.039 0.000 2.779 195 T HA 0.274 4.403 4.350 -0.369 0.000 0.280 195 T C -2.294 172.360 174.700 -0.077 0.000 0.987 195 T CA -1.372 60.688 62.100 -0.066 0.000 0.966 195 T CB 2.180 70.965 68.868 -0.138 0.000 0.933 195 T HN 0.035 nan 8.240 nan 0.000 0.442 196 P HA 0.028 nan 4.420 nan 0.000 0.268 196 P C 0.607 177.883 177.300 -0.041 0.000 1.189 196 P CA -0.004 63.076 63.100 -0.033 0.000 0.771 196 P CB 0.442 32.131 31.700 -0.018 0.000 0.822 197 A N 3.226 126.031 122.820 -0.025 0.000 1.858 197 A HA -0.222 3.876 4.320 -0.369 0.000 0.216 197 A C 1.820 179.405 177.584 0.002 0.000 1.190 197 A CA 2.059 54.089 52.037 -0.013 0.000 0.617 197 A CB -1.315 17.683 19.000 -0.003 0.000 0.827 197 A HN 0.713 nan 8.150 nan 0.000 0.443 198 D N 0.643 121.045 120.400 0.004 0.000 2.123 198 D HA -0.152 4.266 4.640 -0.369 0.000 0.196 198 D C 1.981 178.291 176.300 0.017 0.000 0.992 198 D CA 1.634 55.642 54.000 0.013 0.000 0.833 198 D CB -0.799 40.007 40.800 0.010 0.000 0.954 198 D HN 0.416 nan 8.370 nan 0.000 0.455 199 A N 1.486 124.307 122.820 0.001 0.000 1.865 199 A HA -0.203 3.896 4.320 -0.369 0.000 0.217 199 A C 2.405 179.991 177.584 0.004 0.000 1.191 199 A CA 1.706 53.741 52.037 -0.002 0.000 0.623 199 A CB -0.749 18.237 19.000 -0.023 0.000 0.826 199 A HN 0.147 nan 8.150 nan 0.000 0.444 200 R N -0.555 119.928 120.500 -0.030 0.000 2.139 200 R HA -0.156 3.962 4.340 -0.369 0.000 0.243 200 R C 1.809 178.219 176.300 0.184 0.000 1.145 200 R CA 1.510 57.596 56.100 -0.023 0.000 0.976 200 R CB -0.462 29.790 30.300 -0.081 0.000 0.866 200 R HN 0.538 nan 8.270 nan 0.000 0.449 201 I N 0.600 121.241 120.570 0.118 0.000 2.500 201 I HA -0.168 3.780 4.170 -0.369 0.000 0.252 201 I C 2.050 178.231 176.117 0.106 0.000 1.142 201 I CA 1.166 62.537 61.300 0.118 0.000 1.451 201 I CB -1.106 36.936 38.000 0.070 0.000 1.093 201 I HN 0.123 nan 8.210 nan 0.000 0.430 202 Q N 0.677 120.529 119.800 0.087 0.000 2.187 202 Q HA 0.048 4.166 4.340 -0.369 0.000 0.199 202 Q C 2.407 178.470 176.000 0.104 0.000 0.957 202 Q CA 0.981 56.830 55.803 0.076 0.000 0.857 202 Q CB -0.131 28.638 28.738 0.053 0.000 0.929 202 Q HN 0.515 nan 8.270 nan 0.000 0.453 203 I N 0.517 121.168 120.570 0.136 0.000 2.226 203 I HA -0.263 3.685 4.170 -0.369 0.000 0.245 203 I C 2.101 178.345 176.117 0.212 0.000 1.100 203 I CA 1.002 62.407 61.300 0.175 0.000 1.374 203 I CB -0.251 37.887 38.000 0.230 0.000 1.057 203 I HN 0.126 nan 8.210 nan 0.000 0.413 204 L N 0.003 121.355 121.223 0.216 0.000 2.217 204 L HA -0.134 3.985 4.340 -0.369 0.000 0.211 204 L C 2.433 179.375 176.870 0.119 0.000 1.107 204 L CA 0.909 55.826 54.840 0.128 0.000 0.783 204 L CB -0.380 41.710 42.059 0.053 0.000 0.919 204 L HN 0.200 nan 8.230 nan 0.000 0.442 205 E N -0.114 120.147 120.200 0.102 0.000 2.250 205 E HA -0.024 4.105 4.350 -0.369 0.000 0.192 205 E C 2.132 178.781 176.600 0.083 0.000 0.986 205 E CA 0.910 57.351 56.400 0.068 0.000 0.849 205 E CB 0.035 29.765 29.700 0.050 0.000 0.797 205 E HN 0.431 nan 8.360 nan 0.000 0.482 206 G N 0.225 109.098 108.800 0.121 0.000 2.403 206 G HA2 -0.222 3.517 3.960 -0.369 0.000 0.216 206 G HA3 -0.222 3.517 3.960 -0.369 0.000 0.216 206 G C 1.478 176.505 174.900 0.212 0.000 1.154 206 G CA 0.257 45.436 45.100 0.131 0.000 0.784 206 G HN 0.316 nan 8.290 nan 0.000 0.538 207 W N 1.530 122.814 121.300 -0.026 0.000 2.332 207 W HA -0.144 4.287 4.660 -0.382 0.000 0.321 207 W C 2.569 179.049 176.519 -0.065 0.000 1.219 207 W CA 1.293 58.605 57.345 -0.054 0.000 1.277 207 W CB 0.064 29.474 29.460 -0.083 0.000 1.161 207 W HN 0.148 nan 8.180 nan 0.000 0.476 208 K N 0.065 120.435 120.400 -0.051 0.000 2.044 208 K HA -0.264 3.834 4.320 -0.369 0.000 0.210 208 K C 2.082 178.591 176.600 -0.152 0.000 1.049 208 K CA 1.534 57.694 56.287 -0.211 0.000 0.927 208 K CB -0.517 31.915 32.500 -0.114 0.000 0.713 208 K HN -0.076 nan 8.250 nan 0.000 0.443 209 K N 1.408 121.782 120.400 -0.044 0.000 2.057 209 K HA -0.148 3.950 4.320 -0.369 0.000 0.207 209 K C 2.074 178.662 176.600 -0.020 0.000 1.049 209 K CA 1.271 57.546 56.287 -0.019 0.000 0.931 209 K CB -0.174 32.338 32.500 0.020 0.000 0.714 209 K HN 0.113 nan 8.250 nan 0.000 0.440 210 R N 0.503 121.005 120.500 0.002 0.000 2.092 210 R HA -0.026 4.092 4.340 -0.369 0.000 0.231 210 R C 2.284 178.539 176.300 -0.074 0.000 1.119 210 R CA 0.853 56.967 56.100 0.023 0.000 0.970 210 R CB -0.195 30.193 30.300 0.147 0.000 0.864 210 R HN 0.138 nan 8.270 nan 0.000 0.440 211 L N 0.755 121.821 121.223 -0.261 0.000 2.456 211 L HA -0.097 4.021 4.340 -0.369 0.000 0.224 211 L C 1.852 178.611 176.870 -0.184 0.000 1.148 211 L CA 1.035 55.649 54.840 -0.377 0.000 0.825 211 L CB -0.214 41.431 42.059 -0.690 0.000 0.937 211 L HN 0.275 nan 8.230 nan 0.000 0.450 212 E N 0.010 120.157 120.200 -0.089 0.000 2.268 212 E HA -0.090 4.038 4.350 -0.369 0.000 0.195 212 E C 0.636 177.288 176.600 0.086 0.000 0.995 212 E CA 0.567 56.970 56.400 0.006 0.000 0.836 212 E CB 0.155 29.856 29.700 0.002 0.000 0.763 212 E HN 0.463 nan 8.360 nan 0.000 0.491 213 N N 0.083 118.834 118.700 0.085 0.000 2.466 213 N HA 0.057 4.576 4.740 -0.369 0.000 0.272 213 N C 0.634 176.242 175.510 0.163 0.000 1.455 213 N CA 0.050 53.181 53.050 0.135 0.000 0.875 213 N CB 0.787 39.332 38.487 0.097 0.000 1.372 213 N HN 0.062 nan 8.380 nan 0.000 0.492 214 I N 0.197 120.869 120.570 0.169 0.000 2.226 214 I HA -0.103 3.845 4.170 -0.369 0.000 0.245 214 I C 2.116 178.416 176.117 0.304 0.000 1.100 214 I CA 1.364 62.771 61.300 0.179 0.000 1.374 214 I CB -0.011 38.036 38.000 0.078 0.000 1.057 214 I HN 0.356 nan 8.210 nan 0.000 0.413 215 W N 1.294 122.717 121.300 0.204 0.000 2.338 215 W HA -0.258 4.176 4.660 -0.377 0.000 0.304 215 W C 1.729 178.332 176.519 0.139 0.000 1.212 215 W CA 1.606 59.078 57.345 0.213 0.000 1.264 215 W CB -0.190 29.418 29.460 0.247 0.000 1.142 215 W HN 0.195 nan 8.180 nan 0.000 0.512 216 D N 0.431 120.993 120.400 0.271 0.000 2.350 216 D HA -0.083 4.336 4.640 -0.369 0.000 0.216 216 D C 0.240 176.573 176.300 0.056 0.000 0.968 216 D CA 0.959 55.037 54.000 0.130 0.000 0.894 216 D CB -0.427 40.459 40.800 0.143 0.000 0.909 216 D HN 0.292 nan 8.370 nan 0.000 0.520 217 E N 0.652 120.889 120.200 0.061 0.000 2.415 217 E HA 0.083 4.212 4.350 -0.369 0.000 0.262 217 E C 0.309 176.914 176.600 0.008 0.000 1.038 217 E CA 0.101 56.527 56.400 0.043 0.000 0.921 217 E CB 0.601 30.341 29.700 0.067 0.000 0.950 217 E HN 0.087 nan 8.360 nan 0.000 0.438 218 T N 1.527 116.096 114.554 0.024 0.000 2.832 218 T HA 0.313 4.442 4.350 -0.369 0.000 0.296 218 T C -2.072 172.652 174.700 0.040 0.000 0.968 218 T CA -1.723 60.392 62.100 0.024 0.000 1.107 218 T CB 0.988 69.875 68.868 0.031 0.000 0.916 218 T HN 0.207 nan 8.240 nan 0.000 0.517 219 P HA 0.285 nan 4.420 nan 0.000 0.275 219 P C 0.176 177.526 177.300 0.083 0.000 1.266 219 P CA -0.787 62.363 63.100 0.083 0.000 0.793 219 P CB 0.824 32.590 31.700 0.109 0.000 1.074 220 L N -0.173 121.097 121.223 0.078 0.000 2.476 220 L HA 0.085 4.204 4.340 -0.369 0.000 0.264 220 L C 0.748 177.540 176.870 -0.129 0.000 1.224 220 L CA -0.246 54.566 54.840 -0.047 0.000 0.821 220 L CB -0.360 41.617 42.059 -0.135 0.000 1.101 220 L HN 0.386 nan 8.230 nan 0.000 0.488 221 Y N 1.193 121.282 120.300 -0.353 0.000 2.326 221 Y HA 0.468 4.799 4.550 -0.364 0.000 0.337 221 Y C -0.993 174.609 175.900 -0.497 0.000 1.023 221 Y CA -0.630 57.303 58.100 -0.277 0.000 1.143 221 Y CB 0.592 38.979 38.460 -0.122 0.000 1.183 221 Y HN 0.167 nan 8.280 nan 0.000 0.485 222 F N 4.068 123.568 119.950 -0.750 0.000 2.540 222 F HA 0.659 4.964 4.527 -0.371 0.000 0.317 222 F C 0.150 175.572 175.800 -0.630 0.000 1.104 222 F CA -1.211 56.483 58.000 -0.511 0.000 0.913 222 F CB 1.487 40.251 39.000 -0.392 0.000 1.170 222 F HN 0.674 nan 8.300 nan 0.000 0.450 223 A N 4.120 126.893 122.820 -0.079 0.000 2.548 223 A HA 0.383 4.481 4.320 -0.369 0.000 0.247 223 A C -2.384 175.338 177.584 0.230 0.000 1.067 223 A CA -0.954 51.150 52.037 0.111 0.000 0.757 223 A CB -0.760 18.473 19.000 0.388 0.000 0.996 223 A HN 0.444 nan 8.150 nan 0.000 0.504 224 P HA 0.047 nan 4.420 nan 0.000 0.268 224 P C 0.930 178.413 177.300 0.304 0.000 1.208 224 P CA 0.343 63.583 63.100 0.233 0.000 0.777 224 P CB 0.682 32.496 31.700 0.190 0.000 0.875 225 S N -0.462 115.396 115.700 0.265 0.000 2.607 225 S HA -0.085 4.164 4.470 -0.369 0.000 0.224 225 S C 1.548 176.312 174.600 0.272 0.000 0.969 225 S CA 0.795 59.178 58.200 0.305 0.000 0.927 225 S CB -1.070 62.253 63.200 0.204 0.000 0.772 225 S HN 0.481 nan 8.310 nan 0.000 0.533 226 S N 1.541 117.357 115.700 0.192 0.000 2.489 226 S HA 0.177 4.425 4.470 -0.369 0.000 0.228 226 S C 1.556 176.208 174.600 0.087 0.000 0.995 226 S CA 0.163 58.437 58.200 0.124 0.000 0.934 226 S CB -0.711 62.545 63.200 0.094 0.000 0.771 226 S HN 0.576 nan 8.310 nan 0.000 0.522 227 L N -0.626 120.649 121.223 0.086 0.000 2.418 227 L HA 0.359 4.478 4.340 -0.369 0.000 0.218 227 L C 0.024 176.721 176.870 -0.287 0.000 1.125 227 L CA 0.147 54.915 54.840 -0.121 0.000 0.835 227 L CB -0.204 41.720 42.059 -0.225 0.000 0.953 227 L HN 0.236 nan 8.230 nan 0.000 0.454 228 F N -0.982 118.974 119.950 0.010 0.000 2.483 228 F HA 0.232 4.541 4.527 -0.364 0.000 0.329 228 F C 0.769 176.570 175.800 0.002 0.000 1.064 228 F CA -0.932 57.074 58.000 0.009 0.000 0.986 228 F CB 0.783 39.812 39.000 0.047 0.000 1.218 228 F HN -0.241 nan 8.300 nan 0.000 0.484 229 D N 2.953 123.457 120.400 0.174 0.000 2.563 229 D HA 0.165 4.583 4.640 -0.369 0.000 0.222 229 D C -0.172 176.078 176.300 -0.085 0.000 1.145 229 D CA -0.040 53.976 54.000 0.027 0.000 1.001 229 D CB 0.128 40.916 40.800 -0.020 0.000 1.049 229 D HN 0.415 nan 8.370 nan 0.000 0.515 230 L N 3.765 124.976 121.223 -0.021 0.000 2.530 230 L HA 0.077 4.195 4.340 -0.369 0.000 0.247 230 L C 0.777 177.490 176.870 -0.261 0.000 1.416 230 L CA -0.027 54.758 54.840 -0.091 0.000 1.202 230 L CB -0.940 41.180 42.059 0.101 0.000 1.415 230 L HN 0.207 nan 8.230 nan 0.000 0.443 231 N N 0.007 118.335 118.700 -0.620 0.000 2.504 231 N HA 0.123 4.641 4.740 -0.369 0.000 0.268 231 N C 0.154 175.303 175.510 -0.601 0.000 1.184 231 N CA -0.601 52.244 53.050 -0.342 0.000 0.875 231 N CB 1.062 39.484 38.487 -0.109 0.000 1.630 231 N HN -0.086 nan 8.380 nan 0.000 0.486 232 F N 1.613 121.341 119.950 -0.370 0.000 2.134 232 F HA -0.122 4.184 4.527 -0.367 0.000 0.299 232 F C 2.682 178.429 175.800 -0.089 0.000 1.097 232 F CA 1.975 59.879 58.000 -0.160 0.000 1.264 232 F CB -0.519 38.501 39.000 0.033 0.000 1.001 232 F HN 0.708 nan 8.300 nan 0.000 0.479 233 Q N 0.502 120.371 119.800 0.116 0.000 2.297 233 Q HA -0.113 4.005 4.340 -0.369 0.000 0.208 233 Q C 1.805 177.815 176.000 0.017 0.000 0.981 233 Q CA 1.638 57.478 55.803 0.062 0.000 0.876 233 Q CB -0.603 28.159 28.738 0.039 0.000 0.921 233 Q HN 0.311 nan 8.270 nan 0.000 0.446 234 A N 0.404 123.197 122.820 -0.045 0.000 2.238 234 A HA 0.451 4.549 4.320 -0.369 0.000 0.210 234 A C 1.755 179.325 177.584 -0.024 0.000 1.179 234 A CA 0.456 52.465 52.037 -0.046 0.000 0.827 234 A CB -0.355 18.599 19.000 -0.077 0.000 0.856 234 A HN 0.756 nan 8.150 nan 0.000 0.488 235 G N -1.970 106.814 108.800 -0.027 0.000 2.155 235 G HA2 -0.280 3.458 3.960 -0.369 0.000 0.257 235 G HA3 -0.280 3.458 3.960 -0.369 0.000 0.257 235 G C 0.423 175.494 174.900 0.286 0.000 0.983 235 G CA 0.087 45.265 45.100 0.130 0.000 0.676 235 G HN 0.996 nan 8.290 nan 0.000 0.528 236 F N -2.459 117.493 119.950 0.004 0.000 3.043 236 F HA -0.189 4.118 4.527 -0.366 0.000 0.290 236 F C 1.082 176.984 175.800 0.170 0.000 0.844 236 F CA 0.939 58.964 58.000 0.040 0.000 1.184 236 F CB -1.871 37.102 39.000 -0.045 0.000 1.246 236 F HN 0.408 nan 8.300 nan 0.000 0.536 237 L N -0.196 121.179 121.223 0.254 0.000 2.387 237 L HA 0.484 4.603 4.340 -0.369 0.000 0.266 237 L C 0.854 177.848 176.870 0.206 0.000 1.059 237 L CA -1.015 53.985 54.840 0.266 0.000 0.801 237 L CB 0.973 43.108 42.059 0.126 0.000 1.223 237 L HN 0.184 nan 8.230 nan 0.000 0.456 238 M N 1.427 121.018 119.600 -0.015 0.000 2.239 238 M HA 0.083 4.342 4.480 -0.369 0.000 0.348 238 M C -0.133 176.046 176.300 -0.203 0.000 1.239 238 M CA 0.076 55.122 55.300 -0.423 0.000 1.114 238 M CB 0.312 32.562 32.600 -0.584 0.000 1.641 238 M HN 0.371 nan 8.290 nan 0.000 0.453 239 K N 3.814 124.098 120.400 -0.193 0.000 2.485 239 K HA -0.081 4.017 4.320 -0.369 0.000 0.277 239 K C 0.926 177.469 176.600 -0.095 0.000 0.990 239 K CA 0.065 56.289 56.287 -0.104 0.000 0.994 239 K CB 0.526 32.977 32.500 -0.082 0.000 0.906 239 K HN 0.628 nan 8.250 nan 0.000 0.488 240 K N 3.027 123.391 120.400 -0.060 0.000 2.015 240 K HA -0.294 3.805 4.320 -0.369 0.000 0.216 240 K C 1.192 177.762 176.600 -0.049 0.000 1.052 240 K CA 2.414 58.672 56.287 -0.048 0.000 0.937 240 K CB 0.032 32.513 32.500 -0.031 0.000 0.719 240 K HN 0.547 nan 8.250 nan 0.000 0.446 241 E N 0.492 120.667 120.200 -0.042 0.000 2.086 241 E HA -0.209 3.919 4.350 -0.369 0.000 0.200 241 E C 2.052 178.624 176.600 -0.047 0.000 1.012 241 E CA 1.744 58.122 56.400 -0.036 0.000 0.812 241 E CB -0.501 29.181 29.700 -0.029 0.000 0.743 241 E HN 0.135 nan 8.360 nan 0.000 0.453 242 V N 1.022 120.895 119.914 -0.068 0.000 2.343 242 V HA -0.285 3.613 4.120 -0.369 0.000 0.247 242 V C 2.388 178.426 176.094 -0.093 0.000 1.051 242 V CA 1.928 64.176 62.300 -0.087 0.000 1.036 242 V CB -0.546 31.195 31.823 -0.137 0.000 0.654 242 V HN 0.288 nan 8.190 nan 0.000 0.451 243 Q N -0.420 119.321 119.800 -0.099 0.000 2.050 243 Q HA -0.226 3.892 4.340 -0.369 0.000 0.202 243 Q C 2.093 178.059 176.000 -0.057 0.000 0.980 243 Q CA 1.870 57.620 55.803 -0.088 0.000 0.840 243 Q CB -0.255 28.436 28.738 -0.078 0.000 0.898 243 Q HN 0.695 nan 8.270 nan 0.000 0.424 244 D N 0.830 121.203 120.400 -0.045 0.000 2.078 244 D HA -0.156 4.262 4.640 -0.369 0.000 0.193 244 D C 1.600 177.883 176.300 -0.027 0.000 0.990 244 D CA 1.021 55.002 54.000 -0.031 0.000 0.827 244 D CB -0.359 40.426 40.800 -0.025 0.000 0.975 244 D HN 0.322 nan 8.370 nan 0.000 0.451 245 E N 0.490 120.674 120.200 -0.028 0.000 2.352 245 E HA -0.200 3.928 4.350 -0.369 0.000 0.203 245 E C 1.584 178.174 176.600 -0.017 0.000 1.024 245 E CA 0.758 57.146 56.400 -0.020 0.000 0.842 245 E CB 0.036 29.723 29.700 -0.021 0.000 0.753 245 E HN 0.346 nan 8.360 nan 0.000 0.508 246 E N 0.281 120.467 120.200 -0.025 0.000 2.307 246 E HA -0.004 4.124 4.350 -0.369 0.000 0.195 246 E C 1.504 178.097 176.600 -0.012 0.000 0.975 246 E CA 0.254 56.644 56.400 -0.017 0.000 0.878 246 E CB 0.148 29.830 29.700 -0.031 0.000 0.845 246 E HN 0.226 nan 8.360 nan 0.000 0.488 247 K N 1.696 122.085 120.400 -0.018 0.000 2.442 247 K HA -0.073 4.026 4.320 -0.369 0.000 0.199 247 K C 1.181 177.773 176.600 -0.012 0.000 1.044 247 K CA 1.075 57.352 56.287 -0.017 0.000 0.941 247 K CB -0.069 32.420 32.500 -0.018 0.000 0.759 247 K HN 0.120 nan 8.250 nan 0.000 0.472 248 N N 1.025 119.721 118.700 -0.007 0.000 2.203 248 N HA 0.000 4.519 4.740 -0.369 0.000 0.207 248 N C -0.607 174.905 175.510 0.004 0.000 1.130 248 N CA -0.025 53.023 53.050 -0.004 0.000 0.861 248 N CB 0.449 38.934 38.487 -0.003 0.000 1.005 248 N HN 0.055 nan 8.380 nan 0.000 0.507 249 K N 1.203 121.609 120.400 0.010 0.000 2.213 249 K HA 0.249 4.347 4.320 -0.369 0.000 0.270 249 K C 0.716 177.332 176.600 0.026 0.000 1.002 249 K CA -0.690 55.617 56.287 0.034 0.000 0.868 249 K CB 2.590 35.118 32.500 0.047 0.000 1.093 249 K HN -0.185 nan 8.250 nan 0.000 0.454 250 K N 2.166 122.583 120.400 0.029 0.000 2.044 250 K HA -0.076 4.022 4.320 -0.369 0.000 0.210 250 K C 0.047 176.521 176.600 -0.210 0.000 1.049 250 K CA 1.569 57.800 56.287 -0.093 0.000 0.927 250 K CB 0.020 32.458 32.500 -0.104 0.000 0.713 250 K HN 0.416 nan 8.250 nan 0.000 0.443 251 F N -0.136 119.814 119.950 0.001 0.000 2.378 251 F HA 0.317 4.622 4.527 -0.370 0.000 0.325 251 F C 1.299 177.111 175.800 0.019 0.000 1.097 251 F CA -0.517 57.488 58.000 0.009 0.000 1.079 251 F CB 1.002 40.001 39.000 -0.001 0.000 1.240 251 F HN -0.001 nan 8.300 nan 0.000 0.519 252 G N 0.896 109.834 108.800 0.231 0.000 2.543 252 G HA2 0.350 4.089 3.960 -0.369 0.000 0.290 252 G HA3 0.350 4.089 3.960 -0.369 0.000 0.290 252 G C 0.617 175.633 174.900 0.193 0.000 1.310 252 G CA -0.605 44.594 45.100 0.164 0.000 1.025 252 G HN 0.662 nan 8.290 nan 0.000 0.502 253 L N -0.500 120.841 121.223 0.197 0.000 2.168 253 L HA 0.185 4.304 4.340 -0.369 0.000 0.203 253 L C 1.533 178.610 176.870 0.346 0.000 1.078 253 L CA 1.204 56.223 54.840 0.298 0.000 0.780 253 L CB -0.351 41.899 42.059 0.317 0.000 0.939 253 L HN 0.685 nan 8.230 nan 0.000 0.451 254 S N -3.109 112.721 115.700 0.216 0.000 2.873 254 S HA 0.279 4.528 4.470 -0.369 0.000 0.303 254 S C 0.508 175.049 174.600 -0.099 0.000 1.222 254 S CA -0.503 57.751 58.200 0.090 0.000 0.923 254 S CB 1.401 64.658 63.200 0.095 0.000 1.286 254 S HN -0.234 nan 8.310 nan 0.000 0.571 255 V N 1.453 121.155 119.914 -0.354 0.000 2.223 255 V HA 0.051 3.950 4.120 -0.369 0.000 0.244 255 V C 2.773 178.444 176.094 -0.705 0.000 1.045 255 V CA 2.555 64.558 62.300 -0.496 0.000 1.000 255 V CB -1.570 29.941 31.823 -0.519 0.000 0.635 255 V HN 1.041 nan 8.190 nan 0.000 0.445 256 G N -1.500 106.296 108.800 -1.672 0.000 2.448 256 G HA2 -0.168 3.570 3.960 -0.369 0.000 0.218 256 G HA3 -0.168 3.570 3.960 -0.369 0.000 0.218 256 G C 0.830 175.475 174.900 -0.424 0.000 1.135 256 G CA 0.295 44.725 45.100 -1.116 0.000 0.784 256 G HN 0.687 nan 8.290 nan 0.000 0.543 257 H N -0.476 118.441 119.070 -0.255 0.000 2.452 257 H HA 0.244 4.581 4.556 -0.365 0.000 0.240 257 H C 1.238 176.509 175.328 -0.095 0.000 1.498 257 H CA -0.391 55.597 56.048 -0.099 0.000 1.142 257 H CB 0.167 29.983 29.762 0.090 0.000 1.599 257 H HN 0.661 nan 8.280 nan 0.000 0.527 258 H N -0.605 118.474 119.070 0.015 0.000 2.502 258 H HA 0.066 4.399 4.556 -0.372 0.000 0.283 258 H C 1.076 176.425 175.328 0.035 0.000 1.015 258 H CA 0.311 56.364 56.048 0.009 0.000 1.298 258 H CB 0.199 29.934 29.762 -0.045 0.000 1.411 258 H HN 0.304 nan 8.280 nan 0.000 0.556 259 L N 0.080 121.072 121.223 -0.386 0.000 4.179 259 L HA -0.298 3.821 4.340 -0.369 0.000 0.418 259 L C 1.539 178.360 176.870 -0.081 0.000 1.168 259 L CA 0.604 55.322 54.840 -0.204 0.000 0.972 259 L CB -1.898 40.120 42.059 -0.068 0.000 2.005 259 L HN 0.876 nan 8.230 nan 0.000 0.935 260 G N -1.610 107.220 108.800 0.050 0.000 2.234 260 G HA2 -0.328 3.411 3.960 -0.369 0.000 0.260 260 G HA3 -0.328 3.411 3.960 -0.369 0.000 0.260 260 G C 0.502 175.478 174.900 0.128 0.000 0.987 260 G CA 0.931 46.135 45.100 0.174 0.000 0.625 260 G HN 0.429 nan 8.290 nan 0.000 0.532 261 K N 0.436 120.894 120.400 0.097 0.000 2.761 261 K HA 0.703 4.801 4.320 -0.369 0.000 0.286 261 K C 0.681 177.292 176.600 0.019 0.000 1.019 261 K CA 0.049 56.346 56.287 0.018 0.000 1.070 261 K CB 0.239 32.733 32.500 -0.011 0.000 1.387 261 K HN 0.096 nan 8.250 nan 0.000 0.509 262 S N 0.389 116.040 115.700 -0.081 0.000 2.475 262 S HA 0.353 4.601 4.470 -0.369 0.000 0.281 262 S C -0.298 174.383 174.600 0.136 0.000 1.198 262 S CA -0.589 57.567 58.200 -0.073 0.000 1.063 262 S CB 0.058 63.060 63.200 -0.330 0.000 0.972 262 S HN 0.243 nan 8.310 nan 0.000 0.486 263 I N 6.377 127.037 120.570 0.149 0.000 2.452 263 I HA 0.175 4.124 4.170 -0.369 0.000 0.287 263 I C -1.694 174.568 176.117 0.241 0.000 1.079 263 I CA -1.777 59.632 61.300 0.181 0.000 1.387 263 I CB 0.184 38.229 38.000 0.074 0.000 1.404 263 I HN 0.374 nan 8.210 nan 0.000 0.522 264 P HA -0.053 nan 4.420 nan 0.000 0.264 264 P C -0.222 177.103 177.300 0.041 0.000 1.179 264 P CA -0.028 63.101 63.100 0.049 0.000 0.763 264 P CB 0.099 31.756 31.700 -0.072 0.000 0.806 265 T N 2.851 117.412 114.554 0.012 0.000 2.934 265 T HA -0.029 4.100 4.350 -0.369 0.000 0.306 265 T C 0.450 175.159 174.700 0.014 0.000 1.042 265 T CA 0.335 62.450 62.100 0.026 0.000 1.145 265 T CB -0.468 68.409 68.868 0.015 0.000 0.982 265 T HN 0.503 nan 8.240 nan 0.000 0.544 266 D N 1.704 122.125 120.400 0.036 0.000 2.686 266 D HA -0.182 4.236 4.640 -0.369 0.000 0.235 266 D C 1.079 177.396 176.300 0.027 0.000 1.160 266 D CA 0.502 54.526 54.000 0.038 0.000 0.645 266 D CB -1.058 39.761 40.800 0.032 0.000 1.039 266 D HN 0.712 nan 8.370 nan 0.000 0.423 267 N N 0.205 118.925 118.700 0.032 0.000 2.223 267 N HA -0.195 4.323 4.740 -0.369 0.000 0.185 267 N C 1.397 176.908 175.510 0.001 0.000 1.016 267 N CA 1.471 54.535 53.050 0.023 0.000 0.863 267 N CB 0.214 38.728 38.487 0.044 0.000 0.983 267 N HN 0.211 nan 8.380 nan 0.000 0.429 268 Q N -0.754 119.073 119.800 0.046 0.000 2.384 268 Q HA 0.235 4.353 4.340 -0.369 0.000 0.207 268 Q C 1.558 177.590 176.000 0.052 0.000 0.904 268 Q CA 0.232 56.072 55.803 0.061 0.000 0.933 268 Q CB 0.728 29.561 28.738 0.158 0.000 1.077 268 Q HN 0.544 nan 8.270 nan 0.000 0.522 269 I N -0.594 120.003 120.570 0.046 0.000 3.339 269 I HA 0.024 3.972 4.170 -0.369 0.000 0.285 269 I C 0.546 176.681 176.117 0.030 0.000 1.201 269 I CA 0.494 61.818 61.300 0.040 0.000 1.434 269 I CB 0.473 38.504 38.000 0.052 0.000 1.152 269 I HN -0.183 nan 8.210 nan 0.000 0.443 270 K N 1.462 121.875 120.400 0.023 0.000 2.328 270 K HA 0.715 4.813 4.320 -0.369 0.000 0.246 270 K C -1.039 175.566 176.600 0.008 0.000 0.955 270 K CA -0.522 55.776 56.287 0.017 0.000 0.817 270 K CB 2.511 35.019 32.500 0.013 0.000 1.208 270 K HN -0.059 nan 8.250 nan 0.000 0.432 271 A N 2.456 125.283 122.820 0.013 0.000 2.330 271 A HA 0.742 4.841 4.320 -0.369 0.000 0.327 271 A C -0.261 177.323 177.584 -0.001 0.000 1.155 271 A CA -0.494 51.551 52.037 0.013 0.000 0.803 271 A CB 0.690 19.709 19.000 0.031 0.000 1.208 271 A HN 0.770 nan 8.150 nan 0.000 0.477 272 R N 1.595 122.084 120.500 -0.017 0.000 2.161 272 R HA 0.072 4.190 4.340 -0.369 0.000 0.146 272 R C -1.416 174.825 176.300 -0.099 0.000 0.892 272 R CA -0.018 56.056 56.100 -0.043 0.000 0.687 272 R CB -1.797 28.478 30.300 -0.042 0.000 1.268 272 R HN 0.768 nan 8.270 nan 0.000 0.415 273 K N 0.000 120.323 120.400 -0.128 0.000 2.780 273 K HA 0.000 4.098 4.320 -0.369 0.000 0.191 273 K CA 0.000 56.097 56.287 -0.316 0.000 0.838 273 K CB 0.000 32.231 32.500 -0.448 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543