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 2nue_1_A DATA FIRST_RESID 2 DATA SEQUENCE KMLEQLEKKL GYTFKDKSLL EKALTHVSYS KKEHYETLEF LGDALVNFFI DATA SEQUENCE VDLLVQYSPN KREGFLSPLK AYLISEEFFN LLAQKLELHK FIRIKRGKIN DATA SEQUENCE ETIIGDVFEA LWAAVYIDSG RDANFTRELF YKLFKEDILS AIKEGRVKKD DATA SEQUENCE YKTILQEITQ KRWKERPEYR LISVEGPHHK KKFIVEAKIK EYRTLGEGKS DATA SEQUENCE KKEAEQRAAE ELIKLLEESE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.650 176.600 0.084 0.000 0.988 2 K CA 0.000 56.338 56.287 0.086 0.000 0.838 2 K CB 0.000 32.550 32.500 0.083 0.000 1.064 3 M N 3.365 123.039 119.600 0.123 0.000 2.055 3 M HA 0.377 4.858 4.480 0.001 0.000 0.347 3 M C -0.645 175.622 176.300 -0.056 0.000 1.123 3 M CA -0.204 55.120 55.300 0.040 0.000 1.035 3 M CB 1.007 33.635 32.600 0.047 0.000 1.484 3 M HN 0.472 nan 8.290 nan 0.000 0.428 4 L N 3.988 125.151 121.223 -0.100 0.000 2.693 4 L HA 0.065 4.406 4.340 0.001 0.000 0.242 4 L C 0.704 177.436 176.870 -0.230 0.000 1.157 4 L CA 0.470 55.184 54.840 -0.208 0.000 0.929 4 L CB -0.607 41.352 42.059 -0.168 0.000 1.103 4 L HN 0.790 nan 8.230 nan 0.000 0.430 5 E N -1.195 118.901 120.200 -0.174 0.000 2.474 5 E HA -0.043 4.308 4.350 0.001 0.000 0.215 5 E C 1.625 178.142 176.600 -0.137 0.000 0.867 5 E CA -0.116 56.201 56.400 -0.139 0.000 1.135 5 E CB 0.437 30.090 29.700 -0.077 0.000 1.147 5 E HN 0.381 nan 8.360 nan 0.000 0.534 6 Q N 0.793 120.513 119.800 -0.134 0.000 2.172 6 Q HA -0.103 4.238 4.340 0.001 0.000 0.200 6 Q C 2.129 178.014 176.000 -0.192 0.000 0.964 6 Q CA 0.760 56.515 55.803 -0.080 0.000 0.855 6 Q CB 0.235 29.008 28.738 0.058 0.000 0.918 6 Q HN 0.181 nan 8.270 nan 0.000 0.444 7 L N 1.024 121.948 121.223 -0.497 0.000 2.109 7 L HA -0.087 4.253 4.340 0.001 0.000 0.207 7 L C 1.701 178.371 176.870 -0.334 0.000 1.086 7 L CA 1.701 56.136 54.840 -0.674 0.000 0.760 7 L CB -0.214 41.132 42.059 -1.189 0.000 0.910 7 L HN 0.135 nan 8.230 nan 0.000 0.437 8 E N -0.397 119.644 120.200 -0.265 0.000 2.077 8 E HA -0.275 4.076 4.350 0.001 0.000 0.193 8 E C 2.067 178.638 176.600 -0.048 0.000 0.989 8 E CA 1.279 57.612 56.400 -0.112 0.000 0.800 8 E CB -0.155 29.495 29.700 -0.083 0.000 0.746 8 E HN 0.457 nan 8.360 nan 0.000 0.452 9 K N 1.515 121.877 120.400 -0.064 0.000 2.032 9 K HA -0.204 4.116 4.320 0.001 0.000 0.209 9 K C 1.974 178.563 176.600 -0.018 0.000 1.048 9 K CA 1.475 57.745 56.287 -0.029 0.000 0.927 9 K CB 0.100 32.585 32.500 -0.025 0.000 0.712 9 K HN -0.048 nan 8.250 nan 0.000 0.441 10 K N 0.667 121.049 120.400 -0.029 0.000 1.991 10 K HA -0.162 4.158 4.320 0.001 0.000 0.212 10 K C 2.234 178.824 176.600 -0.017 0.000 1.049 10 K CA 1.714 57.996 56.287 -0.009 0.000 0.932 10 K CB -0.434 32.076 32.500 0.017 0.000 0.717 10 K HN 0.166 nan 8.250 nan 0.000 0.441 11 L N 0.108 121.313 121.223 -0.030 0.000 2.129 11 L HA -0.163 4.177 4.340 0.001 0.000 0.212 11 L C 1.395 178.273 176.870 0.015 0.000 1.087 11 L CA 1.325 56.146 54.840 -0.031 0.000 0.757 11 L CB -0.816 41.210 42.059 -0.055 0.000 0.896 11 L HN 0.677 nan 8.230 nan 0.000 0.434 12 G N -1.479 107.350 108.800 0.048 0.000 2.149 12 G HA2 -0.330 3.630 3.960 0.001 0.000 0.235 12 G HA3 -0.330 3.630 3.960 0.001 0.000 0.235 12 G C -0.309 174.705 174.900 0.191 0.000 1.018 12 G CA 0.044 45.192 45.100 0.080 0.000 0.728 12 G HN 0.312 nan 8.290 nan 0.000 0.508 13 Y N 0.541 120.870 120.300 0.048 0.000 2.421 13 Y HA 0.601 5.151 4.550 0.001 0.000 0.339 13 Y C -0.112 175.873 175.900 0.143 0.000 0.996 13 Y CA -0.606 57.556 58.100 0.102 0.000 1.046 13 Y CB 1.774 40.283 38.460 0.083 0.000 1.226 13 Y HN 0.116 nan 8.280 nan 0.000 0.445 14 T N 7.459 121.730 114.554 -0.471 0.000 2.762 14 T HA 0.294 4.645 4.350 0.001 0.000 0.303 14 T C -0.659 173.736 174.700 -0.508 0.000 0.977 14 T CA -0.216 61.691 62.100 -0.323 0.000 0.961 14 T CB -0.548 68.185 68.868 -0.224 0.000 0.944 14 T HN 0.337 nan 8.240 nan 0.000 0.481 15 F N 3.941 123.663 119.950 -0.380 0.000 2.541 15 F HA 0.135 4.662 4.527 0.001 0.000 0.378 15 F C 1.699 177.404 175.800 -0.158 0.000 1.068 15 F CA -0.617 57.258 58.000 -0.209 0.000 1.199 15 F CB 0.602 39.570 39.000 -0.053 0.000 1.091 15 F HN 0.494 nan 8.300 nan 0.000 0.555 16 K N 1.579 121.935 120.400 -0.074 0.000 2.570 16 K HA 0.225 4.546 4.320 0.001 0.000 0.210 16 K C -0.793 175.817 176.600 0.016 0.000 1.048 16 K CA -0.015 56.247 56.287 -0.042 0.000 1.167 16 K CB 0.263 32.711 32.500 -0.086 0.000 0.892 16 K HN 0.434 nan 8.250 nan 0.000 0.480 17 D N 1.601 122.058 120.400 0.096 0.000 3.671 17 D HA 0.041 4.682 4.640 0.001 0.000 0.291 17 D C 0.208 176.632 176.300 0.205 0.000 1.373 17 D CA -0.188 53.882 54.000 0.117 0.000 0.753 17 D CB 0.872 41.726 40.800 0.090 0.000 1.338 17 D HN -0.053 nan 8.370 nan 0.000 0.690 18 K N 0.372 120.872 120.400 0.167 0.000 2.227 18 K HA -0.236 4.085 4.320 0.001 0.000 0.208 18 K C 1.963 178.614 176.600 0.086 0.000 1.045 18 K CA 1.597 57.950 56.287 0.109 0.000 0.931 18 K CB -0.554 31.967 32.500 0.035 0.000 0.721 18 K HN 0.382 nan 8.250 nan 0.000 0.469 19 S N 1.192 116.948 115.700 0.093 0.000 2.374 19 S HA -0.171 4.300 4.470 0.001 0.000 0.227 19 S C 2.203 176.866 174.600 0.104 0.000 1.037 19 S CA 1.283 59.531 58.200 0.080 0.000 1.024 19 S CB -0.736 62.507 63.200 0.072 0.000 0.861 19 S HN 0.235 nan 8.310 nan 0.000 0.456 20 L N 0.542 121.865 121.223 0.167 0.000 1.943 20 L HA -0.079 4.261 4.340 0.001 0.000 0.215 20 L C 2.660 179.635 176.870 0.174 0.000 1.074 20 L CA 1.461 56.425 54.840 0.207 0.000 0.759 20 L CB -0.911 41.327 42.059 0.299 0.000 0.888 20 L HN 0.304 nan 8.230 nan 0.000 0.433 21 L N 0.456 121.770 121.223 0.153 0.000 2.151 21 L HA -0.276 4.064 4.340 0.001 0.000 0.215 21 L C 2.410 179.214 176.870 -0.110 0.000 1.084 21 L CA 1.996 56.718 54.840 -0.198 0.000 0.764 21 L CB -0.615 40.927 42.059 -0.862 0.000 0.891 21 L HN 0.324 nan 8.230 nan 0.000 0.435 22 E N 0.079 120.256 120.200 -0.040 0.000 2.017 22 E HA -0.274 4.076 4.350 0.001 0.000 0.193 22 E C 2.315 178.939 176.600 0.039 0.000 0.997 22 E CA 2.079 58.474 56.400 -0.010 0.000 0.804 22 E CB -0.349 29.362 29.700 0.019 0.000 0.757 22 E HN 0.527 nan 8.360 nan 0.000 0.448 23 K N -0.324 120.126 120.400 0.082 0.000 2.002 23 K HA -0.099 4.221 4.320 0.001 0.000 0.209 23 K C 2.020 178.726 176.600 0.177 0.000 1.048 23 K CA 1.326 57.691 56.287 0.130 0.000 0.930 23 K CB -0.415 32.167 32.500 0.138 0.000 0.714 23 K HN 0.193 nan 8.250 nan 0.000 0.438 24 A N 0.703 123.612 122.820 0.150 0.000 2.194 24 A HA -0.116 4.205 4.320 0.001 0.000 0.220 24 A C 1.759 179.417 177.584 0.123 0.000 1.162 24 A CA 1.291 53.417 52.037 0.148 0.000 0.674 24 A CB -0.325 18.730 19.000 0.092 0.000 0.789 24 A HN 0.378 nan 8.150 nan 0.000 0.470 25 L N -1.830 119.463 121.223 0.116 0.000 2.749 25 L HA 0.100 4.440 4.340 0.001 0.000 0.242 25 L C 0.109 177.067 176.870 0.148 0.000 1.103 25 L CA -0.022 54.879 54.840 0.102 0.000 0.906 25 L CB 0.340 42.415 42.059 0.026 0.000 1.228 25 L HN 0.059 nan 8.230 nan 0.000 0.517 26 T N 0.676 115.322 114.554 0.154 0.000 2.737 26 T HA 0.121 4.471 4.350 0.001 0.000 0.296 26 T C 0.133 174.979 174.700 0.243 0.000 0.922 26 T CA -0.136 62.021 62.100 0.094 0.000 1.079 26 T CB 0.539 69.453 68.868 0.077 0.000 0.892 26 T HN 0.089 nan 8.240 nan 0.000 0.514 27 H N 2.670 121.831 119.070 0.152 0.000 2.430 27 H HA 0.172 4.729 4.556 0.001 0.000 0.359 27 H C 1.029 176.406 175.328 0.083 0.000 1.672 27 H CA -0.337 55.783 56.048 0.119 0.000 1.445 27 H CB 0.706 30.584 29.762 0.193 0.000 1.642 27 H HN 0.311 nan 8.280 nan 0.000 0.593 28 V N 0.645 120.354 119.914 -0.341 0.000 2.255 28 V HA -0.192 3.929 4.120 0.001 0.000 0.243 28 V C 2.651 178.869 176.094 0.207 0.000 1.038 28 V CA 2.022 64.335 62.300 0.022 0.000 1.008 28 V CB -1.049 30.737 31.823 -0.062 0.000 0.645 28 V HN 0.732 nan 8.190 nan 0.000 0.449 29 S N -1.504 114.451 115.700 0.425 0.000 2.500 29 S HA -0.187 4.283 4.470 0.001 0.000 0.239 29 S C 1.761 176.470 174.600 0.182 0.000 0.989 29 S CA 1.143 59.482 58.200 0.231 0.000 0.951 29 S CB -0.431 62.879 63.200 0.183 0.000 0.759 29 S HN 0.673 nan 8.310 nan 0.000 0.523 30 Y N 0.967 121.352 120.300 0.142 0.000 2.397 30 Y HA 0.383 4.933 4.550 0.001 0.000 0.292 30 Y C 0.852 176.772 175.900 0.034 0.000 1.115 30 Y CA 0.768 58.918 58.100 0.082 0.000 1.208 30 Y CB 0.331 38.861 38.460 0.117 0.000 1.046 30 Y HN 0.274 nan 8.280 nan 0.000 0.552 31 S N 0.391 116.206 115.700 0.192 0.000 2.417 31 S HA 0.174 4.645 4.470 0.001 0.000 0.189 31 S C -0.346 174.162 174.600 -0.154 0.000 1.005 31 S CA -0.781 57.447 58.200 0.047 0.000 1.116 31 S CB -0.326 62.974 63.200 0.166 0.000 1.343 31 S HN 0.418 nan 8.310 nan 0.000 0.406 32 K N 2.660 122.945 120.400 -0.192 0.000 2.630 32 K HA 0.203 4.524 4.320 0.001 0.000 0.204 32 K C 1.078 177.463 176.600 -0.358 0.000 1.024 32 K CA 0.116 56.185 56.287 -0.363 0.000 1.157 32 K CB 0.066 32.468 32.500 -0.162 0.000 0.899 32 K HN 0.422 nan 8.250 nan 0.000 0.501 33 K N 0.755 120.989 120.400 -0.277 0.000 2.387 33 K HA 0.076 4.397 4.320 0.001 0.000 0.197 33 K C -0.218 176.306 176.600 -0.126 0.000 1.127 33 K CA 0.307 56.502 56.287 -0.154 0.000 0.950 33 K CB 0.851 33.307 32.500 -0.072 0.000 1.017 33 K HN 0.049 nan 8.250 nan 0.000 0.519 34 E N 1.651 121.773 120.200 -0.130 0.000 3.191 34 E HA 0.088 4.439 4.350 0.001 0.000 0.303 34 E C -1.251 175.410 176.600 0.102 0.000 1.197 34 E CA -0.288 56.124 56.400 0.019 0.000 0.901 34 E CB 0.815 30.545 29.700 0.051 0.000 1.446 34 E HN 0.360 nan 8.360 nan 0.000 0.385 35 H N -0.738 118.318 119.070 -0.024 0.000 2.523 35 H HA 0.217 4.774 4.556 0.001 0.000 0.317 35 H C 1.090 176.394 175.328 -0.040 0.000 1.511 35 H CA -0.861 55.133 56.048 -0.089 0.000 1.499 35 H CB -0.260 29.335 29.762 -0.278 0.000 1.742 35 H HN 0.275 nan 8.280 nan 0.000 0.750 36 Y N -1.729 118.631 120.300 0.100 0.000 2.523 36 Y HA 0.177 4.727 4.550 0.001 0.000 0.279 36 Y C 1.995 177.872 175.900 -0.038 0.000 1.139 36 Y CA 0.296 58.417 58.100 0.035 0.000 1.296 36 Y CB -0.527 37.966 38.460 0.055 0.000 1.045 36 Y HN 0.770 nan 8.280 nan 0.000 0.538 37 E N 1.282 121.329 120.200 -0.255 0.000 2.110 37 E HA -0.330 4.021 4.350 0.001 0.000 0.225 37 E C 1.612 178.235 176.600 0.039 0.000 1.063 37 E CA 3.236 59.536 56.400 -0.167 0.000 0.906 37 E CB -0.407 28.988 29.700 -0.508 0.000 0.795 37 E HN 0.534 nan 8.360 nan 0.000 0.479 38 T N 1.338 115.883 114.554 -0.015 0.000 2.665 38 T HA -0.186 4.164 4.350 0.001 0.000 0.268 38 T C 1.930 176.734 174.700 0.173 0.000 1.035 38 T CA 1.644 63.779 62.100 0.058 0.000 1.151 38 T CB -0.301 68.587 68.868 0.034 0.000 0.862 38 T HN 0.193 nan 8.240 nan 0.000 0.438 39 L N 0.576 121.904 121.223 0.175 0.000 2.131 39 L HA -0.091 4.249 4.340 0.001 0.000 0.210 39 L C 2.822 179.807 176.870 0.193 0.000 1.092 39 L CA 1.274 56.227 54.840 0.188 0.000 0.759 39 L CB -0.464 41.706 42.059 0.185 0.000 0.903 39 L HN 0.379 nan 8.230 nan 0.000 0.435 40 E N 0.089 120.428 120.200 0.232 0.000 2.077 40 E HA -0.277 4.074 4.350 0.001 0.000 0.193 40 E C 2.166 178.877 176.600 0.184 0.000 0.989 40 E CA 1.322 57.841 56.400 0.199 0.000 0.800 40 E CB -0.098 29.764 29.700 0.271 0.000 0.746 40 E HN 0.343 nan 8.360 nan 0.000 0.452 41 F N 1.314 121.299 119.950 0.059 0.000 2.065 41 F HA -0.256 4.272 4.527 0.001 0.000 0.298 41 F C 2.209 178.017 175.800 0.013 0.000 1.112 41 F CA 1.715 59.732 58.000 0.028 0.000 1.212 41 F CB -0.513 38.498 39.000 0.019 0.000 0.975 41 F HN 0.154 nan 8.300 nan 0.000 0.476 42 L N 0.326 121.640 121.223 0.152 0.000 2.093 42 L HA 0.085 4.426 4.340 0.001 0.000 0.208 42 L C 2.352 179.188 176.870 -0.058 0.000 1.085 42 L CA 2.161 57.018 54.840 0.028 0.000 0.755 42 L CB -1.544 40.592 42.059 0.128 0.000 0.904 42 L HN 0.169 nan 8.230 nan 0.000 0.435 43 G N -1.117 107.687 108.800 0.006 0.000 2.422 43 G HA2 -0.323 3.637 3.960 0.001 0.000 0.218 43 G HA3 -0.323 3.637 3.960 0.001 0.000 0.218 43 G C 1.293 176.152 174.900 -0.068 0.000 1.140 43 G CA 0.831 45.922 45.100 -0.015 0.000 0.775 43 G HN 0.495 nan 8.290 nan 0.000 0.545 44 D N 0.665 121.027 120.400 -0.063 0.000 2.117 44 D HA 0.015 4.656 4.640 0.001 0.000 0.197 44 D C 2.656 178.864 176.300 -0.154 0.000 0.987 44 D CA 1.411 55.367 54.000 -0.073 0.000 0.829 44 D CB -0.227 40.509 40.800 -0.107 0.000 0.961 44 D HN 0.238 nan 8.370 nan 0.000 0.460 45 A N -0.364 122.314 122.820 -0.236 0.000 1.968 45 A HA -0.003 4.318 4.320 0.001 0.000 0.217 45 A C 2.044 179.445 177.584 -0.305 0.000 1.169 45 A CA 0.837 52.718 52.037 -0.259 0.000 0.638 45 A CB -0.632 18.192 19.000 -0.294 0.000 0.812 45 A HN 0.354 nan 8.150 nan 0.000 0.446 46 L N -0.126 120.875 121.223 -0.369 0.000 1.988 46 L HA -0.070 4.271 4.340 0.001 0.000 0.207 46 L C 2.387 178.755 176.870 -0.837 0.000 1.071 46 L CA 1.927 56.406 54.840 -0.601 0.000 0.744 46 L CB -0.591 41.158 42.059 -0.517 0.000 0.893 46 L HN 0.135 nan 8.230 nan 0.000 0.433 47 V N 0.643 120.228 119.914 -0.547 0.000 2.407 47 V HA -0.290 3.830 4.120 0.001 0.000 0.248 47 V C 2.528 178.435 176.094 -0.312 0.000 1.055 47 V CA 1.855 63.847 62.300 -0.513 0.000 1.049 47 V CB -1.082 30.614 31.823 -0.210 0.000 0.662 47 V HN 0.622 nan 8.190 nan 0.000 0.455 48 N N 0.077 118.671 118.700 -0.176 0.000 2.104 48 N HA -0.218 4.522 4.740 0.001 0.000 0.190 48 N C 1.905 177.360 175.510 -0.091 0.000 1.024 48 N CA 1.824 54.832 53.050 -0.070 0.000 0.853 48 N CB -0.224 38.219 38.487 -0.073 0.000 1.008 48 N HN 0.485 nan 8.380 nan 0.000 0.424 49 F N 1.357 121.080 119.950 -0.378 0.000 2.051 49 F HA -0.131 4.397 4.527 0.001 0.000 0.296 49 F C 1.856 177.534 175.800 -0.203 0.000 1.122 49 F CA 1.280 59.077 58.000 -0.339 0.000 1.201 49 F CB -1.020 37.677 39.000 -0.505 0.000 0.978 49 F HN -0.122 nan 8.300 nan 0.000 0.472 50 F N 1.028 120.616 119.950 -0.603 0.000 2.043 50 F HA -0.294 4.234 4.527 0.002 0.000 0.297 50 F C 2.573 178.207 175.800 -0.277 0.000 1.118 50 F CA 1.241 58.837 58.000 -0.673 0.000 1.202 50 F CB -1.720 36.717 39.000 -0.940 0.000 0.965 50 F HN -0.012 nan 8.300 nan 0.000 0.482 51 I N -0.033 120.567 120.570 0.050 0.000 2.113 51 I HA -0.278 3.893 4.170 0.001 0.000 0.242 51 I C 2.495 178.671 176.117 0.098 0.000 1.064 51 I CA 1.435 62.837 61.300 0.169 0.000 1.320 51 I CB -1.532 36.592 38.000 0.205 0.000 1.028 51 I HN 0.022 nan 8.210 nan 0.000 0.406 52 V N 0.984 120.910 119.914 0.021 0.000 2.358 52 V HA -0.255 3.866 4.120 0.001 0.000 0.246 52 V C 2.305 178.404 176.094 0.007 0.000 1.047 52 V CA 2.089 64.401 62.300 0.020 0.000 1.035 52 V CB -0.727 31.113 31.823 0.028 0.000 0.658 52 V HN 0.365 nan 8.190 nan 0.000 0.452 53 D N -0.142 120.203 120.400 -0.091 0.000 2.178 53 D HA -0.164 4.477 4.640 0.001 0.000 0.202 53 D C 1.886 178.213 176.300 0.045 0.000 0.974 53 D CA 0.994 54.946 54.000 -0.080 0.000 0.841 53 D CB -0.034 40.554 40.800 -0.355 0.000 0.953 53 D HN 0.318 nan 8.370 nan 0.000 0.478 54 L N -0.143 121.156 121.223 0.127 0.000 2.131 54 L HA 0.105 4.446 4.340 0.001 0.000 0.206 54 L C 1.939 178.941 176.870 0.220 0.000 1.087 54 L CA 1.087 56.060 54.840 0.223 0.000 0.767 54 L CB -0.678 41.577 42.059 0.328 0.000 0.917 54 L HN 0.171 nan 8.230 nan 0.000 0.441 55 L N -1.254 120.055 121.223 0.143 0.000 2.201 55 L HA -0.051 4.290 4.340 0.001 0.000 0.212 55 L C 2.312 179.232 176.870 0.083 0.000 1.105 55 L CA 1.568 56.471 54.840 0.105 0.000 0.775 55 L CB -0.562 41.529 42.059 0.054 0.000 0.913 55 L HN 0.140 nan 8.230 nan 0.000 0.440 56 V N -1.028 118.924 119.914 0.062 0.000 3.041 56 V HA -0.172 3.949 4.120 0.001 0.000 0.260 56 V C 2.064 178.156 176.094 -0.004 0.000 1.105 56 V CA 1.360 63.681 62.300 0.035 0.000 1.125 56 V CB -0.028 31.814 31.823 0.030 0.000 0.730 56 V HN 0.658 nan 8.190 nan 0.000 0.479 57 Q N -0.543 119.238 119.800 -0.031 0.000 1.994 57 Q HA 0.045 4.386 4.340 0.001 0.000 0.197 57 Q C 0.116 175.957 176.000 -0.265 0.000 0.981 57 Q CA 0.854 56.513 55.803 -0.240 0.000 0.838 57 Q CB -0.061 28.374 28.738 -0.504 0.000 0.904 57 Q HN 0.686 nan 8.270 nan 0.000 0.460 58 Y N 1.036 121.330 120.300 -0.009 0.000 2.570 58 Y HA 0.334 4.885 4.550 0.002 0.000 0.336 58 Y C -0.205 175.706 175.900 0.018 0.000 1.284 58 Y CA -0.297 57.801 58.100 -0.003 0.000 1.761 58 Y CB 0.220 38.669 38.460 -0.018 0.000 1.724 58 Y HN -0.106 nan 8.280 nan 0.000 0.455 59 S N 1.935 117.708 115.700 0.122 0.000 2.546 59 S HA 0.486 4.957 4.470 0.001 0.000 0.272 59 S C -2.094 172.593 174.600 0.145 0.000 1.140 59 S CA -1.396 56.892 58.200 0.147 0.000 0.920 59 S CB 1.534 64.820 63.200 0.142 0.000 1.083 59 S HN 0.160 nan 8.310 nan 0.000 0.476 60 P HA -0.066 nan 4.420 nan 0.000 0.202 60 P C 0.047 177.354 177.300 0.012 0.000 1.149 60 P CA 0.858 64.009 63.100 0.085 0.000 0.931 60 P CB 0.031 31.781 31.700 0.083 0.000 0.762 61 N N -0.799 117.853 118.700 -0.079 0.000 2.493 61 N HA 0.072 4.812 4.740 0.001 0.000 0.275 61 N C 0.317 175.914 175.510 0.145 0.000 1.186 61 N CA 0.037 52.999 53.050 -0.147 0.000 0.978 61 N CB 0.756 38.863 38.487 -0.634 0.000 1.184 61 N HN -0.223 nan 8.380 nan 0.000 0.487 62 K N 0.543 120.992 120.400 0.081 0.000 2.402 62 K HA 0.257 4.578 4.320 0.001 0.000 0.204 62 K C -0.083 176.578 176.600 0.101 0.000 1.056 62 K CA -0.063 56.286 56.287 0.102 0.000 1.069 62 K CB 0.421 32.948 32.500 0.045 0.000 0.888 62 K HN 0.382 nan 8.250 nan 0.000 0.546 63 R N 0.990 121.552 120.500 0.104 0.000 2.590 63 R HA -0.012 4.328 4.340 0.001 0.000 0.274 63 R C 0.999 177.370 176.300 0.119 0.000 1.061 63 R CA -0.040 56.113 56.100 0.088 0.000 1.081 63 R CB 0.531 30.867 30.300 0.060 0.000 0.984 63 R HN 0.054 nan 8.270 nan 0.000 0.448 64 E N 2.619 122.863 120.200 0.073 0.000 2.065 64 E HA -0.203 4.147 4.350 0.001 0.000 0.201 64 E C 1.865 178.504 176.600 0.065 0.000 1.016 64 E CA 2.297 58.731 56.400 0.057 0.000 0.818 64 E CB -0.533 29.189 29.700 0.037 0.000 0.749 64 E HN 0.857 nan 8.360 nan 0.000 0.453 65 G N -1.271 107.574 108.800 0.075 0.000 2.516 65 G HA2 -0.264 3.696 3.960 0.001 0.000 0.221 65 G HA3 -0.264 3.696 3.960 0.001 0.000 0.221 65 G C 1.374 176.352 174.900 0.130 0.000 1.107 65 G CA 0.913 46.060 45.100 0.078 0.000 0.747 65 G HN 0.376 nan 8.290 nan 0.000 0.567 66 F N 0.185 120.127 119.950 -0.013 0.000 2.437 66 F HA 0.371 4.899 4.527 0.001 0.000 0.288 66 F C 2.252 178.042 175.800 -0.016 0.000 1.085 66 F CA 0.103 58.093 58.000 -0.017 0.000 1.430 66 F CB 0.022 39.012 39.000 -0.017 0.000 1.120 66 F HN 0.007 nan 8.300 nan 0.000 0.556 67 L N -0.736 120.458 121.223 -0.049 0.000 2.217 67 L HA -0.128 4.213 4.340 0.001 0.000 0.211 67 L C 2.378 179.168 176.870 -0.134 0.000 1.107 67 L CA 0.990 55.748 54.840 -0.136 0.000 0.783 67 L CB -0.782 41.270 42.059 -0.011 0.000 0.919 67 L HN 0.042 nan 8.230 nan 0.000 0.442 68 S N 0.267 115.918 115.700 -0.081 0.000 2.356 68 S HA -0.100 4.370 4.470 0.001 0.000 0.223 68 S C -0.414 174.128 174.600 -0.097 0.000 1.032 68 S CA 1.393 59.553 58.200 -0.066 0.000 1.005 68 S CB -1.032 62.148 63.200 -0.033 0.000 0.867 68 S HN 0.296 nan 8.310 nan 0.000 0.449 69 P HA -0.022 nan 4.420 nan 0.000 0.217 69 P C 1.129 178.333 177.300 -0.160 0.000 1.150 69 P CA 0.735 63.749 63.100 -0.143 0.000 0.832 69 P CB 0.002 31.603 31.700 -0.165 0.000 0.787 70 L N 0.008 121.088 121.223 -0.238 0.000 2.007 70 L HA -0.094 4.246 4.340 0.001 0.000 0.205 70 L C 2.419 179.230 176.870 -0.098 0.000 1.073 70 L CA 1.835 56.546 54.840 -0.215 0.000 0.744 70 L CB -1.532 40.350 42.059 -0.295 0.000 0.898 70 L HN -0.130 nan 8.230 nan 0.000 0.435 71 K N -0.052 120.298 120.400 -0.084 0.000 2.218 71 K HA -0.227 4.094 4.320 0.001 0.000 0.205 71 K C 1.940 178.531 176.600 -0.014 0.000 1.046 71 K CA 1.349 57.619 56.287 -0.028 0.000 0.933 71 K CB -0.098 32.388 32.500 -0.024 0.000 0.728 71 K HN 0.311 nan 8.250 nan 0.000 0.454 72 A N 0.010 122.812 122.820 -0.030 0.000 2.019 72 A HA -0.176 4.144 4.320 0.001 0.000 0.219 72 A C 1.907 179.490 177.584 -0.001 0.000 1.164 72 A CA 1.254 53.274 52.037 -0.029 0.000 0.644 72 A CB -0.520 18.454 19.000 -0.044 0.000 0.805 72 A HN 0.616 nan 8.150 nan 0.000 0.449 73 Y N -0.721 119.511 120.300 -0.114 0.000 2.396 73 Y HA 0.170 4.721 4.550 0.001 0.000 0.292 73 Y C 1.605 177.450 175.900 -0.092 0.000 1.128 73 Y CA 0.586 58.619 58.100 -0.111 0.000 1.194 73 Y CB -0.076 38.279 38.460 -0.175 0.000 1.124 73 Y HN 0.129 nan 8.280 nan 0.000 0.543 74 L N 1.136 122.391 121.223 0.053 0.000 2.349 74 L HA -0.159 4.181 4.340 0.001 0.000 0.220 74 L C 1.677 178.822 176.870 0.457 0.000 1.130 74 L CA 1.757 56.626 54.840 0.049 0.000 0.791 74 L CB -0.698 41.386 42.059 0.042 0.000 0.918 74 L HN 0.565 nan 8.230 nan 0.000 0.444 75 I N -4.546 116.135 120.570 0.186 0.000 3.947 75 I HA 0.310 4.480 4.170 0.001 0.000 0.327 75 I C 0.638 176.509 176.117 -0.411 0.000 1.519 75 I CA -0.442 60.850 61.300 -0.014 0.000 1.122 75 I CB 0.055 38.025 38.000 -0.051 0.000 1.146 75 I HN 0.055 nan 8.210 nan 0.000 0.442 76 S N 0.782 116.346 115.700 -0.227 0.000 2.617 76 S HA 0.193 4.664 4.470 0.001 0.000 0.269 76 S C 1.199 175.628 174.600 -0.286 0.000 1.292 76 S CA 0.016 58.054 58.200 -0.270 0.000 1.010 76 S CB 1.320 64.368 63.200 -0.253 0.000 0.944 76 S HN 0.561 nan 8.310 nan 0.000 0.536 77 E N 0.789 120.852 120.200 -0.229 0.000 2.118 77 E HA -0.293 4.058 4.350 0.001 0.000 0.195 77 E C 1.673 178.223 176.600 -0.084 0.000 0.992 77 E CA 1.422 57.736 56.400 -0.142 0.000 0.804 77 E CB -0.367 29.279 29.700 -0.091 0.000 0.741 77 E HN 0.873 nan 8.360 nan 0.000 0.458 78 E N 0.395 120.522 120.200 -0.122 0.000 2.012 78 E HA -0.232 4.119 4.350 0.001 0.000 0.197 78 E C 1.877 178.411 176.600 -0.110 0.000 1.007 78 E CA 1.369 57.701 56.400 -0.114 0.000 0.816 78 E CB -0.283 29.335 29.700 -0.137 0.000 0.762 78 E HN 0.341 nan 8.360 nan 0.000 0.451 79 F N 0.194 119.904 119.950 -0.399 0.000 2.250 79 F HA -0.166 4.362 4.527 0.001 0.000 0.301 79 F C 1.687 177.430 175.800 -0.095 0.000 1.077 79 F CA 1.015 58.836 58.000 -0.300 0.000 1.348 79 F CB -0.162 38.553 39.000 -0.474 0.000 1.040 79 F HN 0.080 nan 8.300 nan 0.000 0.509 80 F N 0.311 120.019 119.950 -0.403 0.000 2.456 80 F HA -0.020 4.509 4.527 0.002 0.000 0.298 80 F C 2.086 177.523 175.800 -0.605 0.000 1.104 80 F CA 0.949 58.620 58.000 -0.547 0.000 1.435 80 F CB -1.066 37.786 39.000 -0.246 0.000 1.078 80 F HN 0.044 nan 8.300 nan 0.000 0.546 81 N N -0.478 118.085 118.700 -0.227 0.000 2.251 81 N HA -0.084 4.656 4.740 0.001 0.000 0.181 81 N C 1.728 177.069 175.510 -0.283 0.000 1.019 81 N CA 0.278 53.196 53.050 -0.220 0.000 0.862 81 N CB 0.054 38.468 38.487 -0.121 0.000 0.992 81 N HN 0.041 nan 8.380 nan 0.000 0.429 82 L N 1.098 122.145 121.223 -0.294 0.000 2.191 82 L HA -0.075 4.266 4.340 0.001 0.000 0.212 82 L C 1.832 178.487 176.870 -0.359 0.000 1.103 82 L CA 1.322 56.012 54.840 -0.250 0.000 0.769 82 L CB -0.803 41.168 42.059 -0.147 0.000 0.908 82 L HN 0.333 nan 8.230 nan 0.000 0.438 83 L N -1.383 119.435 121.223 -0.676 0.000 2.307 83 L HA 0.017 4.358 4.340 0.001 0.000 0.211 83 L C 2.613 179.121 176.870 -0.603 0.000 1.099 83 L CA 0.534 54.876 54.840 -0.830 0.000 0.816 83 L CB -0.382 40.695 42.059 -1.637 0.000 0.952 83 L HN 0.137 nan 8.230 nan 0.000 0.455 84 A N -0.471 121.987 122.820 -0.604 0.000 1.898 84 A HA -0.148 4.173 4.320 0.001 0.000 0.214 84 A C 2.185 179.747 177.584 -0.037 0.000 1.183 84 A CA 0.800 52.673 52.037 -0.273 0.000 0.622 84 A CB -0.212 18.647 19.000 -0.236 0.000 0.824 84 A HN 0.296 nan 8.150 nan 0.000 0.444 85 Q N 0.036 119.788 119.800 -0.079 0.000 2.135 85 Q HA -0.192 4.149 4.340 0.001 0.000 0.204 85 Q C 1.697 177.728 176.000 0.053 0.000 0.981 85 Q CA 1.714 57.513 55.803 -0.007 0.000 0.856 85 Q CB -0.462 28.238 28.738 -0.062 0.000 0.902 85 Q HN 0.760 nan 8.270 nan 0.000 0.425 86 K N 0.336 120.768 120.400 0.052 0.000 2.616 86 K HA -0.014 4.307 4.320 0.001 0.000 0.192 86 K C 1.044 177.742 176.600 0.163 0.000 1.031 86 K CA 0.249 56.602 56.287 0.111 0.000 1.004 86 K CB 0.119 32.715 32.500 0.161 0.000 0.810 86 K HN 0.154 nan 8.250 nan 0.000 0.497 87 L N -1.196 120.140 121.223 0.189 0.000 3.174 87 L HA 0.131 4.472 4.340 0.001 0.000 0.283 87 L C -0.070 176.981 176.870 0.302 0.000 1.187 87 L CA -0.113 54.877 54.840 0.248 0.000 1.018 87 L CB 0.450 42.694 42.059 0.308 0.000 1.433 87 L HN 0.181 nan 8.230 nan 0.000 0.593 88 E N 0.441 120.761 120.200 0.201 0.000 2.476 88 E HA -0.268 4.083 4.350 0.001 0.000 0.251 88 E C 1.064 177.645 176.600 -0.033 0.000 1.130 88 E CA 0.013 56.474 56.400 0.102 0.000 0.736 88 E CB -0.698 28.984 29.700 -0.030 0.000 1.298 88 E HN 0.298 nan 8.360 nan 0.000 0.400 89 L N 0.394 121.741 121.223 0.207 0.000 2.127 89 L HA -0.160 4.181 4.340 0.001 0.000 0.211 89 L C 2.066 178.972 176.870 0.060 0.000 1.089 89 L CA 2.772 57.774 54.840 0.270 0.000 0.757 89 L CB -0.395 41.825 42.059 0.269 0.000 0.899 89 L HN 0.601 nan 8.230 nan 0.000 0.434 90 H N -2.472 116.553 119.070 -0.077 0.000 2.568 90 H HA -0.044 4.513 4.556 0.001 0.000 0.281 90 H C 1.552 176.768 175.328 -0.187 0.000 1.028 90 H CA 1.022 57.014 56.048 -0.093 0.000 1.199 90 H CB -0.285 29.433 29.762 -0.074 0.000 1.352 90 H HN 0.308 nan 8.280 nan 0.000 0.605 91 K N -0.256 119.647 120.400 -0.828 0.000 2.358 91 K HA 0.113 4.434 4.320 0.001 0.000 0.197 91 K C -0.214 175.944 176.600 -0.737 0.000 1.025 91 K CA -0.070 55.691 56.287 -0.878 0.000 1.104 91 K CB 0.527 32.383 32.500 -1.073 0.000 0.855 91 K HN 0.298 nan 8.250 nan 0.000 0.531 92 F N 0.389 120.270 119.950 -0.115 0.000 2.728 92 F HA 0.292 4.818 4.527 -0.001 0.000 0.314 92 F C 0.745 176.494 175.800 -0.084 0.000 1.094 92 F CA -0.729 57.215 58.000 -0.092 0.000 1.217 92 F CB 0.192 39.141 39.000 -0.085 0.000 1.056 92 F HN -0.192 nan 8.300 nan 0.000 0.577 93 I N 2.307 122.910 120.570 0.056 0.000 2.618 93 I HA 0.041 4.211 4.170 0.001 0.000 0.284 93 I C 0.428 176.505 176.117 -0.066 0.000 1.146 93 I CA 0.208 61.528 61.300 0.032 0.000 1.425 93 I CB 0.502 38.544 38.000 0.068 0.000 1.383 93 I HN -0.053 nan 8.210 nan 0.000 0.562 94 R N 7.704 128.091 120.500 -0.189 0.000 2.233 94 R HA 0.630 4.971 4.340 0.001 0.000 0.334 94 R C -0.606 175.445 176.300 -0.415 0.000 1.037 94 R CA -0.313 55.399 56.100 -0.645 0.000 0.920 94 R CB 1.106 30.680 30.300 -1.210 0.000 1.137 94 R HN 0.588 nan 8.270 nan 0.000 0.492 95 I N 0.386 120.965 120.570 0.016 0.000 3.066 95 I HA 0.280 4.451 4.170 0.001 0.000 0.307 95 I C -0.968 175.302 176.117 0.255 0.000 1.366 95 I CA -1.016 60.422 61.300 0.230 0.000 0.972 95 I CB 2.358 40.371 38.000 0.022 0.000 1.307 95 I HN 0.390 nan 8.210 nan 0.000 0.470 96 K N 3.065 123.553 120.400 0.146 0.000 2.319 96 K HA 0.204 4.525 4.320 0.001 0.000 0.265 96 K C -0.279 176.342 176.600 0.035 0.000 1.000 96 K CA -0.331 56.003 56.287 0.079 0.000 0.943 96 K CB 0.650 33.168 32.500 0.029 0.000 0.950 96 K HN 0.526 nan 8.250 nan 0.000 0.485 97 R N -0.353 120.167 120.500 0.033 0.000 2.707 97 R HA 0.200 4.541 4.340 0.001 0.000 0.270 97 R C 0.358 176.661 176.300 0.005 0.000 1.083 97 R CA 0.180 56.292 56.100 0.020 0.000 1.182 97 R CB 0.105 30.418 30.300 0.021 0.000 1.084 97 R HN 0.686 nan 8.270 nan 0.000 0.528 98 G N 0.968 109.771 108.800 0.004 0.000 2.393 98 G HA2 -0.324 3.637 3.960 0.001 0.000 0.299 98 G HA3 -0.324 3.637 3.960 0.001 0.000 0.299 98 G C 0.280 175.177 174.900 -0.005 0.000 0.990 98 G CA 1.021 46.122 45.100 0.002 0.000 1.118 98 G HN 0.773 nan 8.290 nan 0.000 0.513 99 K N -1.188 119.202 120.400 -0.017 0.000 2.570 99 K HA 0.216 4.537 4.320 0.001 0.000 0.201 99 K C 0.725 177.299 176.600 -0.044 0.000 1.730 99 K CA -0.429 55.837 56.287 -0.034 0.000 1.034 99 K CB 0.438 32.898 32.500 -0.066 0.000 1.471 99 K HN 0.408 nan 8.250 nan 0.000 0.608 100 I N 2.880 123.432 120.570 -0.031 0.000 2.365 100 I HA 0.176 4.346 4.170 0.001 0.000 0.291 100 I C -0.700 175.430 176.117 0.021 0.000 1.004 100 I CA -0.318 60.980 61.300 -0.005 0.000 1.311 100 I CB 0.586 38.593 38.000 0.011 0.000 1.401 100 I HN 0.297 nan 8.210 nan 0.000 0.491 101 N N 3.581 122.305 118.700 0.040 0.000 3.201 101 N HA 0.268 5.009 4.740 0.001 0.000 0.344 101 N C 0.190 175.723 175.510 0.038 0.000 1.465 101 N CA -0.647 52.422 53.050 0.032 0.000 0.731 101 N CB 0.356 38.863 38.487 0.033 0.000 1.677 101 N HN 0.569 nan 8.380 nan 0.000 0.631 102 E N -1.280 118.933 120.200 0.021 0.000 2.208 102 E HA -0.095 4.255 4.350 0.001 0.000 0.193 102 E C 0.756 177.377 176.600 0.035 0.000 0.988 102 E CA 1.209 57.617 56.400 0.013 0.000 0.828 102 E CB -0.479 29.214 29.700 -0.012 0.000 0.763 102 E HN 0.589 nan 8.360 nan 0.000 0.478 103 T N 2.269 116.852 114.554 0.048 0.000 2.622 103 T HA -0.129 4.222 4.350 0.001 0.000 0.266 103 T C 1.972 176.732 174.700 0.101 0.000 1.047 103 T CA 1.564 63.702 62.100 0.063 0.000 1.159 103 T CB -0.311 68.600 68.868 0.072 0.000 0.863 103 T HN 0.165 nan 8.240 nan 0.000 0.422 104 I N 0.826 121.481 120.570 0.142 0.000 2.248 104 I HA -0.200 3.970 4.170 0.001 0.000 0.248 104 I C 2.268 178.455 176.117 0.116 0.000 1.107 104 I CA 1.351 62.776 61.300 0.208 0.000 1.373 104 I CB -0.602 37.565 38.000 0.278 0.000 1.055 104 I HN 0.262 nan 8.210 nan 0.000 0.418 105 I N 0.714 121.340 120.570 0.094 0.000 2.179 105 I HA -0.213 3.957 4.170 0.001 0.000 0.242 105 I C 2.760 178.942 176.117 0.108 0.000 1.088 105 I CA 1.666 63.015 61.300 0.082 0.000 1.357 105 I CB -1.061 36.972 38.000 0.055 0.000 1.051 105 I HN 0.274 nan 8.210 nan 0.000 0.409 106 G N 0.841 109.717 108.800 0.127 0.000 2.459 106 G HA2 -0.275 3.686 3.960 0.001 0.000 0.217 106 G HA3 -0.275 3.686 3.960 0.001 0.000 0.217 106 G C 1.149 176.196 174.900 0.245 0.000 1.183 106 G CA 1.224 46.476 45.100 0.253 0.000 0.776 106 G HN 0.307 nan 8.290 nan 0.000 0.552 107 D N 0.125 120.575 120.400 0.084 0.000 2.133 107 D HA -0.114 4.527 4.640 0.001 0.000 0.195 107 D C 2.683 178.825 176.300 -0.264 0.000 0.997 107 D CA 0.956 54.931 54.000 -0.042 0.000 0.840 107 D CB -0.508 40.282 40.800 -0.018 0.000 0.947 107 D HN 0.223 nan 8.370 nan 0.000 0.452 108 V N 0.495 120.194 119.914 -0.358 0.000 2.427 108 V HA -0.210 3.910 4.120 0.001 0.000 0.248 108 V C 2.019 178.112 176.094 -0.002 0.000 1.051 108 V CA 1.101 63.202 62.300 -0.331 0.000 1.048 108 V CB -0.554 31.167 31.823 -0.170 0.000 0.666 108 V HN 0.112 nan 8.190 nan 0.000 0.456 109 F N 1.756 121.703 119.950 -0.004 0.000 2.095 109 F HA -0.196 4.331 4.527 0.000 0.000 0.298 109 F C 2.374 178.297 175.800 0.206 0.000 1.104 109 F CA 2.149 60.208 58.000 0.097 0.000 1.232 109 F CB -0.329 38.709 39.000 0.063 0.000 0.987 109 F HN 0.301 nan 8.300 nan 0.000 0.475 110 E N 0.400 120.666 120.200 0.111 0.000 2.028 110 E HA -0.151 4.200 4.350 0.001 0.000 0.191 110 E C 2.394 179.020 176.600 0.044 0.000 0.988 110 E CA 1.037 57.470 56.400 0.055 0.000 0.799 110 E CB -0.713 29.085 29.700 0.163 0.000 0.755 110 E HN 0.428 nan 8.360 nan 0.000 0.447 111 A N 1.681 124.516 122.820 0.025 0.000 1.986 111 A HA -0.204 4.116 4.320 0.001 0.000 0.220 111 A C 2.200 179.815 177.584 0.052 0.000 1.171 111 A CA 1.275 53.341 52.037 0.048 0.000 0.640 111 A CB -0.593 18.402 19.000 -0.009 0.000 0.811 111 A HN 0.237 nan 8.150 nan 0.000 0.451 112 L N -1.512 119.705 121.223 -0.009 0.000 1.961 112 L HA -0.076 4.264 4.340 0.001 0.000 0.210 112 L C 2.159 178.976 176.870 -0.089 0.000 1.072 112 L CA 2.069 56.862 54.840 -0.078 0.000 0.749 112 L CB -0.959 40.983 42.059 -0.196 0.000 0.889 112 L HN 0.550 nan 8.230 nan 0.000 0.432 113 W N -0.315 120.931 121.300 -0.091 0.000 2.421 113 W HA -0.024 4.637 4.660 0.001 0.000 0.270 113 W C 2.486 179.025 176.519 0.032 0.000 1.233 113 W CA 1.274 58.593 57.345 -0.043 0.000 1.226 113 W CB -0.687 28.700 29.460 -0.123 0.000 1.121 113 W HN 0.329 nan 8.180 nan 0.000 0.579 114 A N 0.463 123.409 122.820 0.211 0.000 1.933 114 A HA -0.047 4.273 4.320 0.001 0.000 0.218 114 A C 2.123 179.842 177.584 0.225 0.000 1.175 114 A CA 2.162 54.321 52.037 0.204 0.000 0.628 114 A CB -1.108 17.985 19.000 0.154 0.000 0.814 114 A HN 0.178 nan 8.150 nan 0.000 0.444 115 A N -0.611 122.316 122.820 0.178 0.000 1.898 115 A HA 0.052 4.373 4.320 0.001 0.000 0.216 115 A C 2.182 179.814 177.584 0.080 0.000 1.181 115 A CA 1.648 53.796 52.037 0.185 0.000 0.620 115 A CB -0.815 18.358 19.000 0.287 0.000 0.819 115 A HN 0.381 nan 8.150 nan 0.000 0.442 116 V N -1.189 118.733 119.914 0.014 0.000 2.427 116 V HA -0.248 3.873 4.120 0.001 0.000 0.248 116 V C 2.338 178.371 176.094 -0.102 0.000 1.051 116 V CA 1.953 64.093 62.300 -0.267 0.000 1.048 116 V CB -1.069 30.523 31.823 -0.386 0.000 0.666 116 V HN 0.709 nan 8.190 nan 0.000 0.456 117 Y N 0.843 121.136 120.300 -0.013 0.000 2.114 117 Y HA -0.223 4.327 4.550 0.001 0.000 0.284 117 Y C 2.319 178.237 175.900 0.030 0.000 1.143 117 Y CA 1.543 59.675 58.100 0.052 0.000 1.135 117 Y CB -0.222 38.295 38.460 0.095 0.000 0.980 117 Y HN 0.104 nan 8.280 nan 0.000 0.499 118 I N 0.660 121.171 120.570 -0.098 0.000 2.090 118 I HA -0.303 3.868 4.170 0.001 0.000 0.236 118 I C 2.442 178.471 176.117 -0.146 0.000 1.064 118 I CA 1.929 63.121 61.300 -0.180 0.000 1.324 118 I CB -1.619 36.374 38.000 -0.012 0.000 1.044 118 I HN 0.320 nan 8.210 nan 0.000 0.399 119 D N 1.611 121.954 120.400 -0.095 0.000 2.154 119 D HA -0.218 4.422 4.640 0.001 0.000 0.190 119 D C 1.852 178.123 176.300 -0.049 0.000 1.003 119 D CA 2.330 56.276 54.000 -0.090 0.000 0.849 119 D CB 0.086 40.758 40.800 -0.213 0.000 0.942 119 D HN 0.397 nan 8.370 nan 0.000 0.446 120 S N -0.783 114.897 115.700 -0.033 0.000 2.805 120 S HA 0.232 4.702 4.470 0.001 0.000 0.230 120 S C 1.369 175.932 174.600 -0.062 0.000 0.968 120 S CA 0.744 58.958 58.200 0.024 0.000 0.976 120 S CB -0.449 62.822 63.200 0.118 0.000 0.787 120 S HN 0.546 nan 8.310 nan 0.000 0.533 121 G N 2.102 110.834 108.800 -0.113 0.000 2.289 121 G HA2 -0.308 3.653 3.960 0.001 0.000 0.280 121 G HA3 -0.308 3.653 3.960 0.001 0.000 0.280 121 G C 0.179 174.950 174.900 -0.215 0.000 1.089 121 G CA -0.202 44.817 45.100 -0.135 0.000 0.939 121 G HN 0.582 nan 8.290 nan 0.000 0.499 122 R N -0.957 119.274 120.500 -0.448 0.000 3.322 122 R HA -0.193 4.148 4.340 0.001 0.000 0.253 122 R C -0.071 176.040 176.300 -0.315 0.000 0.987 122 R CA 1.164 56.711 56.100 -0.923 0.000 0.666 122 R CB -1.041 28.853 30.300 -0.676 0.000 1.072 122 R HN 0.556 nan 8.270 nan 0.000 0.447 123 D N -0.141 120.230 120.400 -0.049 0.000 2.441 123 D HA 0.304 4.945 4.640 0.001 0.000 0.221 123 D C 1.096 177.636 176.300 0.401 0.000 1.156 123 D CA 0.590 54.703 54.000 0.188 0.000 0.896 123 D CB 0.905 41.810 40.800 0.175 0.000 1.028 123 D HN 0.327 nan 8.370 nan 0.000 0.509 124 A N 4.862 127.949 122.820 0.445 0.000 1.829 124 A HA -0.287 4.034 4.320 0.001 0.000 0.216 124 A C 1.873 179.670 177.584 0.355 0.000 1.207 124 A CA 1.613 53.909 52.037 0.431 0.000 0.622 124 A CB -0.679 18.501 19.000 0.300 0.000 0.846 124 A HN 0.619 nan 8.150 nan 0.000 0.447 125 N N -0.853 118.024 118.700 0.295 0.000 2.111 125 N HA -0.249 4.492 4.740 0.001 0.000 0.197 125 N C 1.292 176.942 175.510 0.233 0.000 1.011 125 N CA 2.037 55.238 53.050 0.252 0.000 0.880 125 N CB -0.574 38.043 38.487 0.216 0.000 1.031 125 N HN 0.563 nan 8.380 nan 0.000 0.444 126 F N 1.406 121.424 119.950 0.113 0.000 2.031 126 F HA -0.146 4.382 4.527 0.000 0.000 0.295 126 F C 2.242 178.069 175.800 0.045 0.000 1.133 126 F CA 1.543 59.588 58.000 0.075 0.000 1.188 126 F CB -1.098 37.940 39.000 0.064 0.000 0.974 126 F HN -0.047 nan 8.300 nan 0.000 0.473 127 T N 1.087 115.565 114.554 -0.126 0.000 2.737 127 T HA -0.284 4.067 4.350 0.001 0.000 0.269 127 T C 2.115 176.539 174.700 -0.460 0.000 1.040 127 T CA 1.826 63.798 62.100 -0.215 0.000 1.142 127 T CB -0.470 68.531 68.868 0.221 0.000 0.861 127 T HN 0.278 nan 8.240 nan 0.000 0.456 128 R N 0.914 121.136 120.500 -0.465 0.000 2.083 128 R HA -0.127 4.214 4.340 0.001 0.000 0.237 128 R C 2.365 178.226 176.300 -0.732 0.000 1.137 128 R CA 1.737 57.257 56.100 -0.967 0.000 0.951 128 R CB -0.096 30.078 30.300 -0.209 0.000 0.851 128 R HN 0.527 nan 8.270 nan 0.000 0.434 129 E N 0.247 120.288 120.200 -0.264 0.000 2.072 129 E HA -0.202 4.149 4.350 0.001 0.000 0.191 129 E C 1.914 178.403 176.600 -0.185 0.000 0.985 129 E CA 1.022 57.386 56.400 -0.061 0.000 0.801 129 E CB -0.160 29.557 29.700 0.028 0.000 0.750 129 E HN 0.196 nan 8.360 nan 0.000 0.452 130 L N 0.490 121.503 121.223 -0.350 0.000 2.265 130 L HA -0.125 4.216 4.340 0.001 0.000 0.215 130 L C 1.841 178.662 176.870 -0.082 0.000 1.117 130 L CA 1.403 56.090 54.840 -0.253 0.000 0.782 130 L CB -0.354 41.436 42.059 -0.449 0.000 0.914 130 L HN 0.038 nan 8.230 nan 0.000 0.441 131 F N -1.424 118.179 119.950 -0.577 0.000 2.187 131 F HA -0.128 4.400 4.527 0.002 0.000 0.295 131 F C 1.926 177.406 175.800 -0.534 0.000 1.091 131 F CA 1.253 58.711 58.000 -0.905 0.000 1.308 131 F CB -0.340 37.684 39.000 -1.627 0.000 1.030 131 F HN 0.096 nan 8.300 nan 0.000 0.487 132 Y N 0.415 120.552 120.300 -0.273 0.000 2.200 132 Y HA -0.089 4.461 4.550 0.000 0.000 0.290 132 Y C 2.093 177.835 175.900 -0.264 0.000 1.137 132 Y CA 0.942 58.898 58.100 -0.240 0.000 1.163 132 Y CB -0.976 37.402 38.460 -0.138 0.000 0.988 132 Y HN -0.166 nan 8.280 nan 0.000 0.518 133 K N 0.492 120.844 120.400 -0.079 0.000 2.633 133 K HA -0.026 4.295 4.320 0.001 0.000 0.193 133 K C 0.932 177.394 176.600 -0.230 0.000 1.033 133 K CA 0.796 57.015 56.287 -0.112 0.000 0.980 133 K CB -0.311 32.146 32.500 -0.073 0.000 0.800 133 K HN 0.435 nan 8.250 nan 0.000 0.493 134 L N -2.752 118.215 121.223 -0.426 0.000 2.860 134 L HA 0.142 4.483 4.340 0.001 0.000 0.251 134 L C 0.746 177.084 176.870 -0.887 0.000 1.041 134 L CA 0.117 54.505 54.840 -0.753 0.000 0.985 134 L CB 0.239 41.606 42.059 -1.154 0.000 1.656 134 L HN -0.073 nan 8.230 nan 0.000 0.526 135 F N -0.625 119.131 119.950 -0.323 0.000 2.767 135 F HA 0.266 4.794 4.527 0.002 0.000 0.323 135 F C 1.972 177.671 175.800 -0.168 0.000 1.091 135 F CA -0.511 57.306 58.000 -0.305 0.000 1.192 135 F CB 0.005 38.680 39.000 -0.541 0.000 1.056 135 F HN -0.202 nan 8.300 nan 0.000 0.571 136 K N 1.111 121.516 120.400 0.010 0.000 2.059 136 K HA -0.228 4.093 4.320 0.001 0.000 0.212 136 K C 1.704 178.295 176.600 -0.015 0.000 1.050 136 K CA 2.138 58.460 56.287 0.059 0.000 0.927 136 K CB 0.048 32.553 32.500 0.008 0.000 0.714 136 K HN 0.081 nan 8.250 nan 0.000 0.447 137 E N 0.754 120.934 120.200 -0.033 0.000 2.152 137 E HA -0.142 4.209 4.350 0.001 0.000 0.192 137 E C 1.662 178.279 176.600 0.029 0.000 0.983 137 E CA 0.931 57.310 56.400 -0.035 0.000 0.818 137 E CB -0.169 29.507 29.700 -0.041 0.000 0.758 137 E HN 0.452 nan 8.360 nan 0.000 0.467 138 D N 0.399 120.850 120.400 0.085 0.000 2.264 138 D HA -0.049 4.592 4.640 0.001 0.000 0.208 138 D C 2.011 178.466 176.300 0.257 0.000 0.966 138 D CA 0.536 54.631 54.000 0.158 0.000 0.864 138 D CB 0.175 41.084 40.800 0.181 0.000 0.933 138 D HN 0.246 nan 8.370 nan 0.000 0.499 139 I N 0.349 121.060 120.570 0.235 0.000 2.385 139 I HA -0.133 4.037 4.170 0.001 0.000 0.244 139 I C 2.418 178.576 176.117 0.068 0.000 1.089 139 I CA 0.303 61.752 61.300 0.250 0.000 1.410 139 I CB -0.056 38.105 38.000 0.268 0.000 1.117 139 I HN -0.110 nan 8.210 nan 0.000 0.429 140 L N 0.853 122.081 121.223 0.007 0.000 2.081 140 L HA -0.260 4.081 4.340 0.001 0.000 0.212 140 L C 2.856 179.711 176.870 -0.025 0.000 1.080 140 L CA 1.841 56.651 54.840 -0.050 0.000 0.754 140 L CB -0.850 41.121 42.059 -0.146 0.000 0.893 140 L HN 0.409 nan 8.230 nan 0.000 0.433 141 S N 0.341 116.039 115.700 -0.004 0.000 2.351 141 S HA -0.248 4.223 4.470 0.001 0.000 0.220 141 S C 2.238 176.819 174.600 -0.031 0.000 1.035 141 S CA 0.997 59.195 58.200 -0.003 0.000 1.031 141 S CB -0.751 62.465 63.200 0.026 0.000 0.928 141 S HN 0.366 nan 8.310 nan 0.000 0.433 142 A N 2.006 124.802 122.820 -0.041 0.000 1.948 142 A HA -0.037 4.284 4.320 0.001 0.000 0.220 142 A C 2.245 179.715 177.584 -0.190 0.000 1.177 142 A CA 1.752 53.693 52.037 -0.160 0.000 0.636 142 A CB -0.958 17.870 19.000 -0.285 0.000 0.815 142 A HN 0.645 nan 8.150 nan 0.000 0.449 143 I N -0.916 119.579 120.570 -0.124 0.000 2.110 143 I HA -0.256 3.915 4.170 0.001 0.000 0.236 143 I C 2.521 178.609 176.117 -0.048 0.000 1.068 143 I CA 1.839 63.084 61.300 -0.092 0.000 1.333 143 I CB -0.451 37.531 38.000 -0.029 0.000 1.054 143 I HN 0.360 nan 8.210 nan 0.000 0.402 144 K N 1.194 121.582 120.400 -0.020 0.000 2.107 144 K HA -0.276 4.044 4.320 0.001 0.000 0.211 144 K C 1.945 178.535 176.600 -0.017 0.000 1.049 144 K CA 2.105 58.391 56.287 -0.002 0.000 0.927 144 K CB -0.071 32.427 32.500 -0.003 0.000 0.714 144 K HN 0.368 nan 8.250 nan 0.000 0.452 145 E N -1.592 118.580 120.200 -0.047 0.000 2.031 145 E HA -0.116 4.235 4.350 0.001 0.000 0.193 145 E C 1.229 177.788 176.600 -0.068 0.000 0.994 145 E CA 1.147 57.512 56.400 -0.059 0.000 0.800 145 E CB -0.022 29.626 29.700 -0.086 0.000 0.752 145 E HN 0.637 nan 8.360 nan 0.000 0.447 146 G N 0.650 109.384 108.800 -0.110 0.000 2.198 146 G HA2 -0.185 3.776 3.960 0.001 0.000 0.156 146 G HA3 -0.185 3.776 3.960 0.001 0.000 0.156 146 G C -0.260 174.515 174.900 -0.208 0.000 1.012 146 G CA -0.426 44.609 45.100 -0.108 0.000 0.692 146 G HN 0.012 nan 8.290 nan 0.000 0.492 147 R N 0.347 120.651 120.500 -0.327 0.000 2.537 147 R HA 0.377 4.717 4.340 0.001 0.000 0.281 147 R C 0.615 176.607 176.300 -0.513 0.000 0.988 147 R CA 1.132 56.901 56.100 -0.552 0.000 1.077 147 R CB 0.655 30.360 30.300 -0.991 0.000 0.932 147 R HN 0.869 nan 8.270 nan 0.000 0.409 148 V N -1.039 118.651 119.914 -0.372 0.000 3.226 148 V HA 0.402 4.523 4.120 0.001 0.000 0.304 148 V C -0.900 175.156 176.094 -0.064 0.000 1.336 148 V CA -1.203 60.977 62.300 -0.198 0.000 1.066 148 V CB 2.222 33.938 31.823 -0.178 0.000 1.087 148 V HN 0.687 nan 8.190 nan 0.000 0.451 149 K N 1.667 122.051 120.400 -0.028 0.000 2.296 149 K HA 0.399 4.719 4.320 0.001 0.000 0.257 149 K C -0.013 176.536 176.600 -0.085 0.000 1.088 149 K CA -0.488 55.787 56.287 -0.021 0.000 0.980 149 K CB 0.280 32.762 32.500 -0.030 0.000 1.430 149 K HN 0.744 nan 8.250 nan 0.000 0.441 150 K N 2.674 123.028 120.400 -0.077 0.000 2.518 150 K HA -0.087 4.234 4.320 0.001 0.000 0.276 150 K C 0.366 176.869 176.600 -0.161 0.000 0.974 150 K CA 0.297 56.531 56.287 -0.089 0.000 0.986 150 K CB 0.303 32.770 32.500 -0.055 0.000 0.901 150 K HN 0.665 nan 8.250 nan 0.000 0.497 151 D N 1.351 121.661 120.400 -0.150 0.000 2.371 151 D HA -0.070 4.570 4.640 0.001 0.000 0.242 151 D C 0.792 176.968 176.300 -0.208 0.000 1.218 151 D CA -0.098 53.760 54.000 -0.237 0.000 0.945 151 D CB 0.334 41.076 40.800 -0.097 0.000 1.137 151 D HN 0.409 nan 8.370 nan 0.000 0.464 152 Y N 0.347 120.665 120.300 0.030 0.000 2.014 152 Y HA -0.223 4.328 4.550 0.001 0.000 0.270 152 Y C 2.696 178.636 175.900 0.067 0.000 1.145 152 Y CA 1.617 59.744 58.100 0.045 0.000 1.106 152 Y CB -0.743 37.745 38.460 0.047 0.000 0.968 152 Y HN 0.363 nan 8.280 nan 0.000 0.484 153 K N -0.674 119.870 120.400 0.240 0.000 2.089 153 K HA -0.226 4.094 4.320 0.001 0.000 0.210 153 K C 2.072 178.759 176.600 0.146 0.000 1.048 153 K CA 2.154 58.563 56.287 0.204 0.000 0.926 153 K CB -0.590 31.975 32.500 0.107 0.000 0.714 153 K HN 0.328 nan 8.250 nan 0.000 0.448 154 T N 1.535 116.138 114.554 0.081 0.000 2.674 154 T HA -0.104 4.247 4.350 0.001 0.000 0.265 154 T C 1.915 176.649 174.700 0.058 0.000 1.039 154 T CA 1.215 63.346 62.100 0.051 0.000 1.150 154 T CB -0.186 68.688 68.868 0.010 0.000 0.864 154 T HN 0.140 nan 8.240 nan 0.000 0.427 155 I N 0.809 121.409 120.570 0.050 0.000 2.099 155 I HA -0.185 3.986 4.170 0.001 0.000 0.239 155 I C 2.378 178.544 176.117 0.082 0.000 1.066 155 I CA 1.098 62.429 61.300 0.052 0.000 1.324 155 I CB -0.470 37.558 38.000 0.047 0.000 1.037 155 I HN 0.184 nan 8.210 nan 0.000 0.401 156 L N 0.844 122.140 121.223 0.122 0.000 2.189 156 L HA -0.275 4.066 4.340 0.001 0.000 0.214 156 L C 2.465 179.413 176.870 0.130 0.000 1.097 156 L CA 1.965 56.883 54.840 0.130 0.000 0.764 156 L CB -0.803 41.347 42.059 0.152 0.000 0.900 156 L HN 0.334 nan 8.230 nan 0.000 0.436 157 Q N -0.455 119.421 119.800 0.127 0.000 2.016 157 Q HA -0.217 4.123 4.340 0.001 0.000 0.200 157 Q C 2.068 178.123 176.000 0.093 0.000 0.978 157 Q CA 1.987 57.862 55.803 0.120 0.000 0.833 157 Q CB -0.293 28.512 28.738 0.111 0.000 0.895 157 Q HN 0.636 nan 8.270 nan 0.000 0.427 158 E N 0.217 120.457 120.200 0.066 0.000 2.209 158 E HA -0.184 4.167 4.350 0.001 0.000 0.196 158 E C 1.974 178.592 176.600 0.030 0.000 0.993 158 E CA 1.233 57.657 56.400 0.041 0.000 0.819 158 E CB -0.081 29.634 29.700 0.025 0.000 0.745 158 E HN 0.502 nan 8.360 nan 0.000 0.477 159 I N 0.865 121.459 120.570 0.040 0.000 2.162 159 I HA -0.235 3.935 4.170 0.001 0.000 0.238 159 I C 2.832 178.955 176.117 0.010 0.000 1.076 159 I CA 1.556 62.859 61.300 0.006 0.000 1.353 159 I CB -0.743 37.270 38.000 0.023 0.000 1.063 159 I HN 0.216 nan 8.210 nan 0.000 0.408 160 T N -1.138 113.501 114.554 0.142 0.000 2.737 160 T HA -0.279 4.071 4.350 0.001 0.000 0.269 160 T C 1.773 176.625 174.700 0.253 0.000 1.040 160 T CA 1.443 63.746 62.100 0.338 0.000 1.142 160 T CB -0.526 68.564 68.868 0.370 0.000 0.861 160 T HN 0.389 nan 8.240 nan 0.000 0.456 161 Q N 0.792 120.675 119.800 0.139 0.000 2.123 161 Q HA 0.084 4.424 4.340 0.001 0.000 0.199 161 Q C 1.683 177.710 176.000 0.045 0.000 0.966 161 Q CA 0.872 56.737 55.803 0.103 0.000 0.845 161 Q CB -0.032 28.752 28.738 0.075 0.000 0.907 161 Q HN 0.498 nan 8.270 nan 0.000 0.439 162 K N 0.401 120.797 120.400 -0.007 0.000 3.165 162 K HA 0.095 4.415 4.320 0.001 0.000 0.259 162 K C 0.439 176.951 176.600 -0.147 0.000 1.282 162 K CA 0.098 56.353 56.287 -0.053 0.000 1.259 162 K CB 0.169 32.641 32.500 -0.046 0.000 1.546 162 K HN -0.010 nan 8.250 nan 0.000 0.384 163 R N -0.324 120.057 120.500 -0.199 0.000 2.018 163 R HA 0.021 4.361 4.340 0.001 0.000 0.108 163 R C -0.399 175.576 176.300 -0.542 0.000 0.740 163 R CA 0.053 55.864 56.100 -0.481 0.000 1.958 163 R CB 0.244 30.051 30.300 -0.822 0.000 1.268 163 R HN 0.357 nan 8.270 nan 0.000 0.480 164 W N 0.852 122.167 121.300 0.024 0.000 1.320 164 W HA 0.321 4.982 4.660 0.002 0.000 0.188 164 W C -0.008 176.521 176.519 0.017 0.000 0.754 164 W CA -0.104 57.253 57.345 0.020 0.000 0.819 164 W CB 0.398 29.872 29.460 0.024 0.000 0.850 164 W HN -0.029 nan 8.180 nan 0.000 0.474 165 K N 1.008 121.530 120.400 0.203 0.000 3.020 165 K HA -0.227 4.094 4.320 0.001 0.000 0.266 165 K C 0.188 176.872 176.600 0.140 0.000 1.067 165 K CA 1.259 57.624 56.287 0.131 0.000 0.780 165 K CB -0.671 31.884 32.500 0.092 0.000 1.220 165 K HN 0.034 nan 8.250 nan 0.000 0.483 166 E N 0.494 120.812 120.200 0.196 0.000 2.339 166 E HA 0.457 4.808 4.350 0.001 0.000 0.262 166 E C -0.402 176.282 176.600 0.141 0.000 0.934 166 E CA -0.683 55.800 56.400 0.138 0.000 0.802 166 E CB 1.547 31.308 29.700 0.103 0.000 1.275 166 E HN 0.139 nan 8.360 nan 0.000 0.427 167 R N 0.777 121.332 120.500 0.092 0.000 2.902 167 R HA 0.536 4.876 4.340 0.001 0.000 0.258 167 R C -2.178 174.152 176.300 0.049 0.000 1.071 167 R CA -1.791 54.366 56.100 0.094 0.000 1.024 167 R CB 1.198 31.554 30.300 0.094 0.000 1.184 167 R HN 0.263 nan 8.270 nan 0.000 0.492 168 P HA 0.148 nan 4.420 nan 0.000 0.279 168 P C -1.344 175.869 177.300 -0.145 0.000 1.252 168 P CA -0.437 62.594 63.100 -0.114 0.000 0.811 168 P CB 0.733 32.298 31.700 -0.225 0.000 1.035 169 E N 1.013 121.069 120.200 -0.240 0.000 2.185 169 E HA 0.287 4.638 4.350 0.001 0.000 0.261 169 E C -1.017 175.465 176.600 -0.196 0.000 0.879 169 E CA -0.498 55.832 56.400 -0.117 0.000 0.756 169 E CB 0.794 30.458 29.700 -0.060 0.000 1.152 169 E HN 0.391 nan 8.360 nan 0.000 0.416 170 Y N 1.544 121.848 120.300 0.007 0.000 2.320 170 Y HA 0.407 4.957 4.550 0.001 0.000 0.334 170 Y C 0.521 176.422 175.900 0.001 0.000 1.055 170 Y CA -0.721 57.382 58.100 0.005 0.000 1.143 170 Y CB 1.103 39.563 38.460 0.001 0.000 1.193 170 Y HN 0.187 nan 8.280 nan 0.000 0.477 171 R N 3.124 123.705 120.500 0.135 0.000 2.514 171 R HA 0.318 4.658 4.340 0.001 0.000 0.296 171 R C -1.537 174.813 176.300 0.082 0.000 1.012 171 R CA -1.179 54.972 56.100 0.085 0.000 0.897 171 R CB 1.917 32.245 30.300 0.048 0.000 1.184 171 R HN 0.707 nan 8.270 nan 0.000 0.440 172 L N 5.677 126.946 121.223 0.077 0.000 2.453 172 L HA 0.178 4.519 4.340 0.001 0.000 0.272 172 L C 1.041 177.960 176.870 0.082 0.000 1.182 172 L CA 0.741 55.636 54.840 0.091 0.000 0.858 172 L CB 0.558 42.676 42.059 0.097 0.000 1.120 172 L HN 0.794 nan 8.230 nan 0.000 0.474 173 I N 0.437 121.058 120.570 0.085 0.000 4.323 173 I HA 0.414 4.585 4.170 0.001 0.000 0.328 173 I C 0.029 176.182 176.117 0.060 0.000 1.310 173 I CA 0.333 61.670 61.300 0.062 0.000 1.186 173 I CB 0.293 38.321 38.000 0.047 0.000 1.130 173 I HN 0.630 nan 8.210 nan 0.000 0.411 174 S N 0.177 115.926 115.700 0.080 0.000 2.586 174 S HA 0.665 5.136 4.470 0.001 0.000 0.277 174 S C -1.134 173.500 174.600 0.057 0.000 1.131 174 S CA -0.625 57.608 58.200 0.056 0.000 0.848 174 S CB 2.026 65.241 63.200 0.025 0.000 1.091 174 S HN 0.024 nan 8.310 nan 0.000 0.453 175 V N 1.809 121.719 119.914 -0.006 0.000 2.524 175 V HA 0.585 4.706 4.120 0.001 0.000 0.297 175 V C -0.601 175.401 176.094 -0.153 0.000 1.035 175 V CA -0.485 61.735 62.300 -0.135 0.000 0.867 175 V CB 1.341 33.096 31.823 -0.113 0.000 1.004 175 V HN 0.973 nan 8.190 nan 0.000 0.426 176 E N 2.392 122.471 120.200 -0.201 0.000 2.263 176 E HA 0.803 5.153 4.350 0.001 0.000 0.264 176 E C 0.323 176.801 176.600 -0.205 0.000 0.923 176 E CA -0.278 56.026 56.400 -0.160 0.000 0.802 176 E CB 2.339 31.972 29.700 -0.113 0.000 1.228 176 E HN 1.141 nan 8.360 nan 0.000 0.417 177 G N 1.798 110.493 108.800 -0.174 0.000 2.796 177 G HA2 -0.159 3.802 3.960 0.001 0.000 0.571 177 G HA3 -0.159 3.802 3.960 0.001 0.000 0.571 177 G C -2.604 172.138 174.900 -0.264 0.000 1.370 177 G CA -0.899 44.083 45.100 -0.198 0.000 0.856 177 G HN 0.467 nan 8.290 nan 0.000 0.538 178 P HA 0.237 nan 4.420 nan 0.000 0.272 178 P C 0.700 177.776 177.300 -0.374 0.000 1.230 178 P CA -0.153 62.733 63.100 -0.357 0.000 0.788 178 P CB 0.453 32.005 31.700 -0.246 0.000 0.949 179 H N 1.567 120.608 119.070 -0.047 0.000 2.290 179 H HA -0.168 4.389 4.556 0.001 0.000 0.298 179 H C 2.059 177.373 175.328 -0.024 0.000 1.087 179 H CA 2.153 58.194 56.048 -0.012 0.000 1.291 179 H CB -1.225 28.577 29.762 0.068 0.000 1.369 179 H HN 0.669 nan 8.280 nan 0.000 0.492 180 H N 0.725 119.862 119.070 0.111 0.000 2.518 180 H HA 0.010 4.567 4.556 0.001 0.000 0.292 180 H C 0.500 175.850 175.328 0.037 0.000 1.068 180 H CA 1.061 57.148 56.048 0.066 0.000 1.275 180 H CB 0.145 29.934 29.762 0.045 0.000 1.375 180 H HN 0.236 nan 8.280 nan 0.000 0.563 181 K N 0.984 121.113 120.400 -0.450 0.000 2.834 181 K HA 0.191 4.512 4.320 0.001 0.000 0.259 181 K C -1.238 175.188 176.600 -0.290 0.000 1.158 181 K CA -0.493 55.611 56.287 -0.305 0.000 1.068 181 K CB 1.017 33.329 32.500 -0.314 0.000 1.324 181 K HN 0.386 nan 8.250 nan 0.000 0.552 182 K N 1.994 122.259 120.400 -0.224 0.000 2.350 182 K HA 0.487 4.807 4.320 0.001 0.000 0.241 182 K C -1.096 175.313 176.600 -0.319 0.000 0.994 182 K CA -1.156 54.947 56.287 -0.306 0.000 0.839 182 K CB 1.836 34.095 32.500 -0.401 0.000 1.244 182 K HN 0.264 nan 8.250 nan 0.000 0.443 183 K N 1.231 121.426 120.400 -0.342 0.000 2.358 183 K HA 0.370 4.691 4.320 0.001 0.000 0.260 183 K C -1.425 174.993 176.600 -0.304 0.000 0.956 183 K CA -0.697 55.453 56.287 -0.228 0.000 0.834 183 K CB 0.774 33.206 32.500 -0.112 0.000 1.102 183 K HN 0.317 nan 8.250 nan 0.000 0.431 184 F N 2.428 122.377 119.950 -0.000 0.000 2.377 184 F HA 0.468 4.995 4.527 0.001 0.000 0.328 184 F C 0.354 176.160 175.800 0.010 0.000 1.094 184 F CA -0.957 57.048 58.000 0.008 0.000 1.093 184 F CB 1.236 40.243 39.000 0.012 0.000 1.214 184 F HN 0.361 nan 8.300 nan 0.000 0.518 185 I N 3.610 124.316 120.570 0.226 0.000 2.542 185 I HA 0.223 4.394 4.170 0.001 0.000 0.278 185 I C -0.751 175.442 176.117 0.127 0.000 1.069 185 I CA -0.702 60.678 61.300 0.132 0.000 1.100 185 I CB 1.079 39.124 38.000 0.075 0.000 1.204 185 I HN 0.340 nan 8.210 nan 0.000 0.470 186 V N 2.034 122.020 119.914 0.121 0.000 3.134 186 V HA 0.584 4.705 4.120 0.001 0.000 0.313 186 V C -0.148 176.002 176.094 0.093 0.000 1.069 186 V CA -0.413 61.955 62.300 0.113 0.000 1.048 186 V CB 1.921 33.824 31.823 0.133 0.000 1.119 186 V HN 0.797 nan 8.190 nan 0.000 0.461 187 E N 1.160 121.412 120.200 0.086 0.000 2.216 187 E HA 0.668 5.019 4.350 0.001 0.000 0.260 187 E C -0.773 175.826 176.600 -0.002 0.000 0.880 187 E CA -0.852 55.572 56.400 0.040 0.000 0.765 187 E CB 1.698 31.413 29.700 0.024 0.000 1.174 187 E HN 1.212 nan 8.360 nan 0.000 0.417 188 A N 5.199 127.989 122.820 -0.050 0.000 2.274 188 A HA 0.530 4.851 4.320 0.001 0.000 0.309 188 A C -0.741 176.750 177.584 -0.155 0.000 1.226 188 A CA -0.595 51.315 52.037 -0.211 0.000 0.853 188 A CB 0.468 19.353 19.000 -0.192 0.000 1.146 188 A HN 0.636 nan 8.150 nan 0.000 0.518 189 K N 1.360 121.641 120.400 -0.198 0.000 2.498 189 K HA 0.759 5.080 4.320 0.001 0.000 0.254 189 K C -1.813 174.709 176.600 -0.131 0.000 0.933 189 K CA -0.668 55.550 56.287 -0.115 0.000 0.806 189 K CB 1.956 34.404 32.500 -0.087 0.000 1.301 189 K HN 0.565 nan 8.250 nan 0.000 0.432 190 I N 2.155 122.666 120.570 -0.097 0.000 2.571 190 I HA 0.333 4.504 4.170 0.001 0.000 0.286 190 I C -0.558 175.394 176.117 -0.276 0.000 1.134 190 I CA 0.194 61.397 61.300 -0.161 0.000 1.052 190 I CB 1.278 39.222 38.000 -0.093 0.000 1.237 190 I HN 0.846 nan 8.210 nan 0.000 0.435 191 K N 4.552 124.737 120.400 -0.359 0.000 2.546 191 K HA -0.216 4.105 4.320 0.001 0.000 0.155 191 K C 0.670 177.060 176.600 -0.349 0.000 1.219 191 K CA 1.697 57.718 56.287 -0.444 0.000 0.377 191 K CB -0.977 31.096 32.500 -0.711 0.000 0.691 191 K HN 0.847 nan 8.250 nan 0.000 0.744 192 E N 1.294 121.205 120.200 -0.482 0.000 2.481 192 E HA 0.051 4.402 4.350 0.001 0.000 0.198 192 E C 0.142 176.537 176.600 -0.341 0.000 1.027 192 E CA 0.448 56.610 56.400 -0.397 0.000 0.900 192 E CB -0.035 29.420 29.700 -0.408 0.000 0.993 192 E HN 0.405 nan 8.360 nan 0.000 0.482 193 Y N 2.333 122.571 120.300 -0.104 0.000 2.335 193 Y HA 0.486 5.036 4.550 0.001 0.000 0.323 193 Y C 0.909 176.765 175.900 -0.073 0.000 1.224 193 Y CA -0.833 57.227 58.100 -0.066 0.000 1.241 193 Y CB 0.997 39.431 38.460 -0.044 0.000 1.235 193 Y HN -0.050 nan 8.280 nan 0.000 0.492 194 R N 0.027 120.601 120.500 0.124 0.000 2.560 194 R HA 0.502 4.843 4.340 0.001 0.000 0.267 194 R C -1.546 174.772 176.300 0.029 0.000 1.150 194 R CA -0.637 55.486 56.100 0.038 0.000 0.997 194 R CB 0.663 30.967 30.300 0.007 0.000 1.250 194 R HN 0.743 nan 8.270 nan 0.000 0.433 195 T N -0.129 114.429 114.554 0.008 0.000 2.888 195 T HA 0.762 5.113 4.350 0.001 0.000 0.288 195 T C -0.065 174.639 174.700 0.007 0.000 1.063 195 T CA -0.912 61.191 62.100 0.004 0.000 1.010 195 T CB 1.913 70.778 68.868 -0.007 0.000 1.214 195 T HN 0.435 nan 8.240 nan 0.000 0.533 196 L N -0.439 120.790 121.223 0.010 0.000 2.279 196 L HA 0.870 5.211 4.340 0.001 0.000 0.262 196 L C 0.153 177.036 176.870 0.022 0.000 1.019 196 L CA -1.127 53.726 54.840 0.021 0.000 0.823 196 L CB 2.419 44.490 42.059 0.019 0.000 1.358 196 L HN 1.107 nan 8.230 nan 0.000 0.432 197 G N 0.266 109.088 108.800 0.038 0.000 2.659 197 G HA2 0.400 4.361 3.960 0.001 0.000 0.291 197 G HA3 0.400 4.361 3.960 0.001 0.000 0.291 197 G C -1.515 173.418 174.900 0.054 0.000 1.379 197 G CA -0.446 44.676 45.100 0.036 0.000 1.254 197 G HN 0.490 nan 8.290 nan 0.000 0.590 198 E N 0.340 120.564 120.200 0.041 0.000 2.301 198 E HA 0.618 4.968 4.350 0.001 0.000 0.275 198 E C 0.289 176.928 176.600 0.065 0.000 1.030 198 E CA -0.368 56.063 56.400 0.052 0.000 0.852 198 E CB 2.104 31.821 29.700 0.028 0.000 1.060 198 E HN 0.679 nan 8.360 nan 0.000 0.401 199 G N 1.138 110.000 108.800 0.103 0.000 2.732 199 G HA2 0.126 4.086 3.960 0.001 0.000 0.296 199 G HA3 0.126 4.086 3.960 0.001 0.000 0.296 199 G C 0.216 175.219 174.900 0.173 0.000 1.448 199 G CA -0.744 44.426 45.100 0.117 0.000 0.911 199 G HN 0.530 nan 8.290 nan 0.000 0.528 200 K N -0.578 119.901 120.400 0.132 0.000 2.152 200 K HA 0.004 4.325 4.320 0.001 0.000 0.206 200 K C 1.082 177.873 176.600 0.320 0.000 1.048 200 K CA 1.647 58.018 56.287 0.140 0.000 0.933 200 K CB -0.137 32.415 32.500 0.087 0.000 0.721 200 K HN 0.568 nan 8.250 nan 0.000 0.447 201 S N -1.079 114.804 115.700 0.306 0.000 2.667 201 S HA 0.356 4.826 4.470 0.001 0.000 0.292 201 S C 0.246 174.798 174.600 -0.081 0.000 1.126 201 S CA -1.176 57.161 58.200 0.230 0.000 0.881 201 S CB 2.142 65.377 63.200 0.058 0.000 1.132 201 S HN 0.080 nan 8.310 nan 0.000 0.492 202 K N 0.960 120.972 120.400 -0.647 0.000 1.987 202 K HA -0.143 4.178 4.320 0.001 0.000 0.216 202 K C 1.972 178.439 176.600 -0.222 0.000 1.051 202 K CA 1.885 57.842 56.287 -0.551 0.000 0.942 202 K CB -0.396 31.756 32.500 -0.581 0.000 0.722 202 K HN 0.569 nan 8.250 nan 0.000 0.444 203 K N 0.646 120.931 120.400 -0.192 0.000 2.044 203 K HA -0.252 4.069 4.320 0.001 0.000 0.210 203 K C 2.198 178.763 176.600 -0.057 0.000 1.049 203 K CA 1.826 58.034 56.287 -0.132 0.000 0.927 203 K CB -0.184 32.251 32.500 -0.109 0.000 0.713 203 K HN 0.295 nan 8.250 nan 0.000 0.443 204 E N 0.582 120.769 120.200 -0.021 0.000 2.160 204 E HA -0.206 4.145 4.350 0.001 0.000 0.195 204 E C 1.831 178.455 176.600 0.040 0.000 0.991 204 E CA 1.084 57.500 56.400 0.027 0.000 0.810 204 E CB -0.017 29.712 29.700 0.048 0.000 0.742 204 E HN 0.351 nan 8.360 nan 0.000 0.466 205 A N 0.757 123.603 122.820 0.044 0.000 1.968 205 A HA -0.154 4.167 4.320 0.001 0.000 0.217 205 A C 1.833 179.460 177.584 0.070 0.000 1.169 205 A CA 1.279 53.358 52.037 0.070 0.000 0.638 205 A CB -0.282 18.785 19.000 0.112 0.000 0.812 205 A HN 0.319 nan 8.150 nan 0.000 0.446 206 E N -0.485 119.745 120.200 0.050 0.000 2.046 206 E HA -0.162 4.189 4.350 0.001 0.000 0.190 206 E C 2.112 178.800 176.600 0.146 0.000 0.982 206 E CA 0.892 57.364 56.400 0.120 0.000 0.800 206 E CB -0.204 29.437 29.700 -0.098 0.000 0.756 206 E HN 0.485 nan 8.360 nan 0.000 0.449 207 Q N 0.677 120.528 119.800 0.086 0.000 2.152 207 Q HA -0.215 4.126 4.340 0.001 0.000 0.206 207 Q C 2.178 178.195 176.000 0.028 0.000 0.985 207 Q CA 1.330 57.210 55.803 0.128 0.000 0.863 207 Q CB -0.226 28.604 28.738 0.152 0.000 0.904 207 Q HN 0.051 nan 8.270 nan 0.000 0.422 208 R N 0.592 121.092 120.500 0.001 0.000 2.062 208 R HA -0.022 4.319 4.340 0.001 0.000 0.231 208 R C 2.073 178.345 176.300 -0.047 0.000 1.136 208 R CA 1.695 57.756 56.100 -0.065 0.000 0.948 208 R CB -0.822 29.467 30.300 -0.018 0.000 0.845 208 R HN 0.193 nan 8.270 nan 0.000 0.430 209 A N 0.092 122.929 122.820 0.029 0.000 2.024 209 A HA -0.049 4.271 4.320 0.001 0.000 0.220 209 A C 2.257 179.859 177.584 0.030 0.000 1.164 209 A CA 1.780 53.839 52.037 0.036 0.000 0.643 209 A CB -0.859 18.189 19.000 0.081 0.000 0.806 209 A HN 0.517 nan 8.150 nan 0.000 0.451 210 A N -0.423 122.444 122.820 0.078 0.000 1.874 210 A HA -0.094 4.227 4.320 0.001 0.000 0.214 210 A C 2.007 179.603 177.584 0.021 0.000 1.189 210 A CA 1.489 53.586 52.037 0.100 0.000 0.615 210 A CB -0.547 18.594 19.000 0.234 0.000 0.830 210 A HN 0.614 nan 8.150 nan 0.000 0.443 211 E N -0.447 119.680 120.200 -0.123 0.000 2.097 211 E HA -0.289 4.062 4.350 0.001 0.000 0.196 211 E C 1.851 178.367 176.600 -0.140 0.000 1.000 211 E CA 1.659 57.882 56.400 -0.296 0.000 0.804 211 E CB -0.084 29.134 29.700 -0.802 0.000 0.740 211 E HN 0.528 nan 8.360 nan 0.000 0.454 212 E N 0.048 120.182 120.200 -0.111 0.000 2.152 212 E HA -0.114 4.236 4.350 0.001 0.000 0.192 212 E C 1.773 178.339 176.600 -0.057 0.000 0.983 212 E CA 0.362 56.718 56.400 -0.072 0.000 0.818 212 E CB -0.114 29.553 29.700 -0.055 0.000 0.758 212 E HN 0.219 nan 8.360 nan 0.000 0.467 213 L N 0.136 121.333 121.223 -0.044 0.000 2.072 213 L HA 0.006 4.347 4.340 0.001 0.000 0.205 213 L C 1.906 178.737 176.870 -0.065 0.000 1.079 213 L CA 1.254 56.062 54.840 -0.053 0.000 0.752 213 L CB -0.344 41.701 42.059 -0.024 0.000 0.906 213 L HN 0.183 nan 8.230 nan 0.000 0.436 214 I N -0.559 120.003 120.570 -0.014 0.000 2.118 214 I HA -0.394 3.776 4.170 0.001 0.000 0.241 214 I C 2.428 178.525 176.117 -0.034 0.000 1.070 214 I CA 1.551 62.854 61.300 0.006 0.000 1.327 214 I CB -0.460 37.581 38.000 0.068 0.000 1.034 214 I HN 0.247 nan 8.210 nan 0.000 0.405 215 K N 0.319 120.697 120.400 -0.036 0.000 2.044 215 K HA -0.212 4.109 4.320 0.001 0.000 0.210 215 K C 2.128 178.678 176.600 -0.082 0.000 1.049 215 K CA 1.253 57.514 56.287 -0.044 0.000 0.927 215 K CB -0.284 32.192 32.500 -0.040 0.000 0.713 215 K HN 0.220 nan 8.250 nan 0.000 0.443 216 L N 1.315 122.461 121.223 -0.128 0.000 2.079 216 L HA -0.150 4.191 4.340 0.001 0.000 0.210 216 L C 1.931 178.596 176.870 -0.342 0.000 1.081 216 L CA 1.627 56.334 54.840 -0.222 0.000 0.752 216 L CB -0.625 41.269 42.059 -0.276 0.000 0.896 216 L HN 0.269 nan 8.230 nan 0.000 0.433 217 L N -0.594 120.453 121.223 -0.295 0.000 2.395 217 L HA -0.085 4.255 4.340 0.001 0.000 0.218 217 L C 0.903 177.714 176.870 -0.098 0.000 1.130 217 L CA 0.239 54.943 54.840 -0.226 0.000 0.826 217 L CB -0.223 41.786 42.059 -0.084 0.000 0.941 217 L HN 0.223 nan 8.230 nan 0.000 0.451 218 E N 0.924 121.078 120.200 -0.078 0.000 2.467 218 E HA 0.010 4.361 4.350 0.001 0.000 0.321 218 E C 0.166 176.749 176.600 -0.028 0.000 1.388 218 E CA -0.011 56.365 56.400 -0.039 0.000 1.508 218 E CB 0.197 29.882 29.700 -0.026 0.000 1.250 218 E HN 0.478 nan 8.360 nan 0.000 0.500 219 E N -0.217 119.973 120.200 -0.017 0.000 3.968 219 E HA 0.153 4.504 4.350 0.001 0.000 0.219 219 E C 0.159 176.775 176.600 0.026 0.000 1.310 219 E CA -0.110 56.295 56.400 0.007 0.000 1.622 219 E CB 0.998 30.709 29.700 0.017 0.000 1.730 219 E HN 0.090 nan 8.360 nan 0.000 0.629 220 S N -0.514 115.219 115.700 0.054 0.000 2.655 220 S HA 0.346 4.817 4.470 0.001 0.000 0.266 220 S C -1.897 172.768 174.600 0.109 0.000 1.149 220 S CA -0.606 57.632 58.200 0.063 0.000 0.818 220 S CB 1.584 64.821 63.200 0.061 0.000 1.130 220 S HN 0.157 nan 8.310 nan 0.000 0.476 221 E N 0.000 120.254 120.200 0.090 0.000 2.725 221 E HA 0.000 4.351 4.350 0.001 0.000 0.291 221 E CA 0.000 56.474 56.400 0.124 0.000 0.976 221 E CB 0.000 29.727 29.700 0.045 0.000 0.812 221 E HN 0.000 nan 8.360 nan 0.000 0.440