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 3hh8_1_A DATA FIRST_RESID 30 DATA SEQUENCE SDKLKVVATN SIIADMTKAI AGDKIDLHSI VPIGQDPHEY EPLPEDAEKT DATA SEQUENCE SNADVIFYNG INLEDGGQAW FTKLVKNAQK TKNKDYFAVS DGIDVIYLEG DATA SEQUENCE ASEKGKEDPH AWLNLENGII YSKNIAKQLI AKDPKNKETY EKNLKAYVAK DATA SEQUENCE LEKLDKEAKS KFDAIAENKK LIVTSEGCFK YFSKAYGVPS AYIWEINTEE DATA SEQUENCE EGTPDQISSL IEKLKVIKPS ALFVESSVDR RPMETVSKDS GIPIYSEIFT DATA SEQUENCE DSIAKKGKPG DSYYAMMKWN LDKISEGLAK 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.609 174.600 0.014 0.000 1.055 30 S CA 0.000 58.206 58.200 0.011 0.000 1.107 30 S CB 0.000 63.205 63.200 0.008 0.000 0.593 31 D N 1.221 121.631 120.400 0.016 0.000 2.367 31 D HA 0.143 4.812 4.640 0.048 0.000 0.207 31 D C 0.421 176.737 176.300 0.028 0.000 1.034 31 D CA 0.384 54.395 54.000 0.019 0.000 0.861 31 D CB 0.367 41.176 40.800 0.015 0.000 0.943 31 D HN 0.532 nan 8.370 nan 0.000 0.515 32 K N 0.756 121.175 120.400 0.031 0.000 2.382 32 K HA 0.108 4.456 4.320 0.048 0.000 0.275 32 K C 0.056 176.686 176.600 0.050 0.000 1.009 32 K CA -0.638 55.676 56.287 0.045 0.000 0.970 32 K CB 1.075 33.602 32.500 0.045 0.000 0.934 32 K HN -0.050 nan 8.250 nan 0.000 0.479 33 L N 3.107 124.371 121.223 0.069 0.000 2.499 33 L HA -0.031 4.338 4.340 0.048 0.000 0.273 33 L C -0.441 176.461 176.870 0.053 0.000 1.195 33 L CA 0.899 55.776 54.840 0.062 0.000 0.882 33 L CB 0.183 42.292 42.059 0.082 0.000 1.133 33 L HN 0.398 nan 8.230 nan 0.000 0.483 34 K N 4.193 124.615 120.400 0.037 0.000 2.234 34 K HA 0.563 4.911 4.320 0.048 0.000 0.277 34 K C -1.237 175.382 176.600 0.031 0.000 1.038 34 K CA -0.535 55.774 56.287 0.037 0.000 0.888 34 K CB 1.498 34.013 32.500 0.025 0.000 1.091 34 K HN 0.375 nan 8.250 nan 0.000 0.467 35 V N 3.452 123.398 119.914 0.053 0.000 2.656 35 V HA 0.391 4.540 4.120 0.048 0.000 0.307 35 V C -0.617 175.537 176.094 0.099 0.000 1.051 35 V CA -0.976 61.353 62.300 0.048 0.000 0.893 35 V CB 2.048 33.928 31.823 0.094 0.000 0.999 35 V HN 0.419 nan 8.190 nan 0.000 0.426 36 V N 3.314 123.283 119.914 0.092 0.000 2.540 36 V HA 0.867 5.016 4.120 0.048 0.000 0.302 36 V C 0.171 176.374 176.094 0.183 0.000 1.035 36 V CA -0.431 61.971 62.300 0.170 0.000 0.873 36 V CB 1.852 33.788 31.823 0.189 0.000 0.992 36 V HN 1.034 nan 8.190 nan 0.000 0.428 37 A N 2.521 125.450 122.820 0.180 0.000 2.350 37 A HA 0.654 5.003 4.320 0.048 0.000 0.324 37 A C 1.006 178.668 177.584 0.130 0.000 1.118 37 A CA 0.177 52.314 52.037 0.166 0.000 0.783 37 A CB 1.512 20.578 19.000 0.110 0.000 1.236 37 A HN 0.983 nan 8.150 nan 0.000 0.457 38 T N -0.787 113.831 114.554 0.107 0.000 2.951 38 T HA 0.003 4.382 4.350 0.048 0.000 0.268 38 T C 0.576 175.349 174.700 0.121 0.000 1.073 38 T CA 1.308 63.520 62.100 0.187 0.000 1.134 38 T CB -0.658 68.242 68.868 0.053 0.000 0.884 38 T HN 0.953 nan 8.240 nan 0.000 0.479 39 N N -0.010 118.683 118.700 -0.012 0.000 2.853 39 N HA 0.370 5.139 4.740 0.048 0.000 0.258 39 N C 0.795 176.228 175.510 -0.127 0.000 1.444 39 N CA -0.238 52.759 53.050 -0.088 0.000 0.837 39 N CB 1.081 39.503 38.487 -0.108 0.000 1.489 39 N HN -0.022 nan 8.380 nan 0.000 0.529 40 S N -0.460 115.156 115.700 -0.139 0.000 2.423 40 S HA -0.058 4.440 4.470 0.048 0.000 0.231 40 S C 1.480 175.999 174.600 -0.135 0.000 1.014 40 S CA 0.611 58.736 58.200 -0.125 0.000 0.965 40 S CB -0.823 62.312 63.200 -0.109 0.000 0.785 40 S HN 0.547 nan 8.310 nan 0.000 0.495 41 I N 1.441 121.888 120.570 -0.205 0.000 2.163 41 I HA -0.093 4.106 4.170 0.048 0.000 0.240 41 I C 2.417 178.391 176.117 -0.239 0.000 1.081 41 I CA 1.326 62.474 61.300 -0.255 0.000 1.353 41 I CB -0.385 37.286 38.000 -0.548 0.000 1.054 41 I HN 0.249 nan 8.210 nan 0.000 0.407 42 I N 0.837 121.259 120.570 -0.247 0.000 2.286 42 I HA -0.291 3.908 4.170 0.048 0.000 0.248 42 I C 2.757 178.800 176.117 -0.123 0.000 1.115 42 I CA 1.335 62.527 61.300 -0.180 0.000 1.392 42 I CB -0.516 37.388 38.000 -0.160 0.000 1.065 42 I HN 0.200 nan 8.210 nan 0.000 0.418 43 A N 0.372 123.138 122.820 -0.091 0.000 1.933 43 A HA -0.291 4.058 4.320 0.048 0.000 0.218 43 A C 1.990 179.532 177.584 -0.069 0.000 1.175 43 A CA 2.293 54.298 52.037 -0.054 0.000 0.628 43 A CB -0.700 18.265 19.000 -0.059 0.000 0.814 43 A HN 0.463 nan 8.150 nan 0.000 0.444 44 D N -0.799 119.556 120.400 -0.074 0.000 2.117 44 D HA -0.137 4.532 4.640 0.048 0.000 0.198 44 D C 2.015 178.269 176.300 -0.078 0.000 0.982 44 D CA 1.608 55.576 54.000 -0.052 0.000 0.828 44 D CB -0.194 40.607 40.800 0.002 0.000 0.967 44 D HN 0.449 nan 8.370 nan 0.000 0.464 45 M N -0.312 119.244 119.600 -0.072 0.000 2.108 45 M HA -0.153 4.356 4.480 0.048 0.000 0.261 45 M C 2.192 178.371 176.300 -0.201 0.000 1.066 45 M CA 1.668 56.913 55.300 -0.093 0.000 1.107 45 M CB -0.453 32.110 32.600 -0.062 0.000 1.356 45 M HN 0.040 nan 8.290 nan 0.000 0.406 46 T N 0.588 115.036 114.554 -0.176 0.000 2.684 46 T HA -0.146 4.233 4.350 0.048 0.000 0.267 46 T C 1.742 176.366 174.700 -0.126 0.000 1.036 46 T CA 1.310 63.310 62.100 -0.166 0.000 1.148 46 T CB -0.224 68.598 68.868 -0.076 0.000 0.863 46 T HN 0.395 nan 8.240 nan 0.000 0.436 47 K N 1.224 121.558 120.400 -0.109 0.000 2.097 47 K HA 0.018 4.367 4.320 0.048 0.000 0.206 47 K C 2.665 179.174 176.600 -0.151 0.000 1.049 47 K CA 1.182 57.413 56.287 -0.092 0.000 0.933 47 K CB -0.294 32.161 32.500 -0.074 0.000 0.717 47 K HN 0.304 nan 8.250 nan 0.000 0.442 48 A N 1.207 123.853 122.820 -0.289 0.000 1.972 48 A HA -0.121 4.228 4.320 0.048 0.000 0.219 48 A C 2.060 179.436 177.584 -0.348 0.000 1.169 48 A CA 1.260 53.007 52.037 -0.484 0.000 0.635 48 A CB -0.423 17.867 19.000 -1.183 0.000 0.810 48 A HN 0.177 nan 8.150 nan 0.000 0.446 49 I N -1.238 119.185 120.570 -0.245 0.000 2.480 49 I HA -0.067 4.132 4.170 0.048 0.000 0.251 49 I C 2.615 178.781 176.117 0.081 0.000 1.124 49 I CA 1.012 62.264 61.300 -0.080 0.000 1.444 49 I CB -0.014 37.924 38.000 -0.104 0.000 1.098 49 I HN 0.307 nan 8.210 nan 0.000 0.428 50 A N 0.113 122.971 122.820 0.063 0.000 2.140 50 A HA 0.441 4.790 4.320 0.048 0.000 0.209 50 A C 1.702 179.375 177.584 0.150 0.000 1.181 50 A CA 0.685 52.867 52.037 0.242 0.000 0.824 50 A CB -0.610 18.483 19.000 0.155 0.000 0.879 50 A HN 0.421 nan 8.150 nan 0.000 0.480 51 G N 1.295 110.121 108.800 0.043 0.000 2.614 51 G HA2 -0.425 3.564 3.960 0.048 0.000 0.303 51 G HA3 -0.425 3.564 3.960 0.048 0.000 0.303 51 G C 0.427 175.346 174.900 0.032 0.000 1.270 51 G CA 0.868 45.977 45.100 0.015 0.000 0.988 51 G HN 0.913 nan 8.290 nan 0.000 0.551 52 D N 0.431 120.844 120.400 0.022 0.000 2.319 52 D HA 0.130 4.799 4.640 0.048 0.000 0.230 52 D C 1.674 177.996 176.300 0.037 0.000 1.094 52 D CA 0.564 54.579 54.000 0.024 0.000 0.856 52 D CB 0.146 40.952 40.800 0.009 0.000 0.915 52 D HN 0.343 nan 8.370 nan 0.000 0.517 53 K N 0.436 120.872 120.400 0.061 0.000 2.365 53 K HA 0.122 4.471 4.320 0.048 0.000 0.199 53 K C 1.287 177.953 176.600 0.111 0.000 1.045 53 K CA 0.299 56.629 56.287 0.071 0.000 0.962 53 K CB 0.308 32.843 32.500 0.058 0.000 0.759 53 K HN 0.558 nan 8.250 nan 0.000 0.469 54 I N -2.453 118.186 120.570 0.116 0.000 3.067 54 I HA 0.400 4.599 4.170 0.048 0.000 0.312 54 I C -1.088 175.073 176.117 0.074 0.000 1.073 54 I CA -1.009 60.355 61.300 0.106 0.000 1.016 54 I CB 2.003 40.072 38.000 0.116 0.000 1.227 54 I HN -0.335 nan 8.210 nan 0.000 0.456 55 D N 3.924 124.365 120.400 0.068 0.000 2.373 55 D HA 0.482 5.151 4.640 0.048 0.000 0.227 55 D C -1.045 175.303 176.300 0.079 0.000 1.091 55 D CA 0.078 54.116 54.000 0.063 0.000 0.840 55 D CB 1.884 42.715 40.800 0.052 0.000 1.060 55 D HN 0.377 nan 8.370 nan 0.000 0.502 56 L N 3.473 124.747 121.223 0.084 0.000 2.322 56 L HA 0.437 4.806 4.340 0.048 0.000 0.281 56 L C -1.219 175.730 176.870 0.132 0.000 1.014 56 L CA -0.596 54.304 54.840 0.099 0.000 0.815 56 L CB 1.583 43.683 42.059 0.068 0.000 1.247 56 L HN 0.328 nan 8.230 nan 0.000 0.421 57 H N 2.401 121.499 119.070 0.046 0.000 2.529 57 H HA 0.643 5.226 4.556 0.045 0.000 0.348 57 H C -1.237 174.122 175.328 0.052 0.000 1.079 57 H CA -0.228 55.846 56.048 0.044 0.000 1.198 57 H CB 1.617 31.408 29.762 0.048 0.000 1.521 57 H HN 0.647 nan 8.280 nan 0.000 0.514 58 S N 4.736 120.155 115.700 -0.469 0.000 2.454 58 S HA 0.332 4.831 4.470 0.048 0.000 0.306 58 S C 0.984 175.314 174.600 -0.451 0.000 1.100 58 S CA -0.671 57.347 58.200 -0.303 0.000 1.087 58 S CB 0.439 63.522 63.200 -0.195 0.000 1.019 58 S HN 0.720 nan 8.310 nan 0.000 0.480 59 I N 3.960 124.432 120.570 -0.163 0.000 2.188 59 I HA 0.045 4.243 4.170 0.048 0.000 0.237 59 I C 0.362 176.291 176.117 -0.313 0.000 1.073 59 I CA 0.481 61.737 61.300 -0.074 0.000 1.359 59 I CB -0.093 38.037 38.000 0.216 0.000 1.083 59 I HN 0.367 nan 8.210 nan 0.000 0.412 60 V N 3.381 123.047 119.914 -0.414 0.000 2.470 60 V HA 0.101 4.250 4.120 0.048 0.000 0.276 60 V C -2.101 173.725 176.094 -0.446 0.000 1.040 60 V CA -1.161 60.688 62.300 -0.752 0.000 1.008 60 V CB 0.089 31.598 31.823 -0.523 0.000 0.990 60 V HN 0.069 nan 8.190 nan 0.000 0.477 61 P HA 0.149 nan 4.420 nan 0.000 0.269 61 P C 0.169 177.385 177.300 -0.139 0.000 1.209 61 P CA -0.231 62.750 63.100 -0.199 0.000 0.776 61 P CB 0.426 32.058 31.700 -0.114 0.000 0.876 62 I N 1.877 122.392 120.570 -0.091 0.000 2.906 62 I HA -0.080 4.118 4.170 0.048 0.000 0.302 62 I C 1.667 177.779 176.117 -0.008 0.000 1.220 62 I CA 1.661 62.931 61.300 -0.049 0.000 1.441 62 I CB -0.647 37.324 38.000 -0.047 0.000 1.336 62 I HN 0.759 nan 8.210 nan 0.000 0.565 63 G N 3.793 112.612 108.800 0.032 0.000 2.179 63 G HA2 -0.206 3.783 3.960 0.048 0.000 0.260 63 G HA3 -0.206 3.783 3.960 0.048 0.000 0.260 63 G C 0.191 175.132 174.900 0.068 0.000 0.977 63 G CA -0.386 44.757 45.100 0.073 0.000 0.641 63 G HN 0.533 nan 8.290 nan 0.000 0.533 64 Q N 0.503 120.320 119.800 0.029 0.000 2.214 64 Q HA 0.449 4.818 4.340 0.048 0.000 0.251 64 Q C -0.294 175.748 176.000 0.069 0.000 0.936 64 Q CA -0.675 55.148 55.803 0.034 0.000 0.894 64 Q CB 1.361 30.076 28.738 -0.039 0.000 1.252 64 Q HN 0.373 nan 8.270 nan 0.000 0.448 65 D N 2.593 123.069 120.400 0.126 0.000 2.434 65 D HA 0.012 4.681 4.640 0.048 0.000 0.252 65 D C -1.606 174.807 176.300 0.189 0.000 1.185 65 D CA -1.095 53.033 54.000 0.214 0.000 0.886 65 D CB 0.827 41.761 40.800 0.222 0.000 1.148 65 D HN 0.166 nan 8.370 nan 0.000 0.483 66 P HA -0.015 nan 4.420 nan 0.000 0.255 66 P C 0.656 178.209 177.300 0.422 0.000 1.248 66 P CA 0.454 63.684 63.100 0.216 0.000 0.807 66 P CB 0.226 31.999 31.700 0.122 0.000 1.150 67 H N -0.221 119.060 119.070 0.351 0.000 2.395 67 H HA 0.089 4.675 4.556 0.050 0.000 0.299 67 H C 0.157 175.779 175.328 0.491 0.000 1.070 67 H CA 1.004 57.280 56.048 0.380 0.000 1.356 67 H CB 0.507 30.436 29.762 0.277 0.000 1.401 67 H HN 0.139 nan 8.280 nan 0.000 0.524 68 E N -0.067 120.417 120.200 0.472 0.000 2.302 68 E HA 0.214 4.593 4.350 0.048 0.000 0.263 68 E C -1.942 174.692 176.600 0.056 0.000 0.897 68 E CA -0.675 55.922 56.400 0.329 0.000 0.809 68 E CB 0.878 30.722 29.700 0.240 0.000 1.270 68 E HN 0.103 nan 8.360 nan 0.000 0.410 69 Y N 1.515 121.504 120.300 -0.519 0.000 2.534 69 Y HA 0.471 5.050 4.550 0.048 0.000 0.345 69 Y C -1.229 174.372 175.900 -0.499 0.000 1.031 69 Y CA -1.119 56.594 58.100 -0.646 0.000 1.022 69 Y CB 1.761 39.561 38.460 -1.100 0.000 1.292 69 Y HN 0.467 nan 8.280 nan 0.000 0.459 70 E N 6.789 126.359 120.200 -1.051 0.000 2.073 70 E HA 0.417 4.796 4.350 0.048 0.000 0.269 70 E C -2.648 173.411 176.600 -0.901 0.000 0.917 70 E CA -2.365 53.620 56.400 -0.692 0.000 0.757 70 E CB 0.869 30.316 29.700 -0.423 0.000 1.111 70 E HN 0.361 nan 8.360 nan 0.000 0.410 71 P HA -0.060 nan 4.420 nan 0.000 0.265 71 P C -0.615 176.622 177.300 -0.105 0.000 1.187 71 P CA 0.367 63.399 63.100 -0.114 0.000 0.766 71 P CB 0.516 32.282 31.700 0.111 0.000 0.820 72 L N 5.127 126.354 121.223 0.007 0.000 2.454 72 L HA 0.267 4.636 4.340 0.048 0.000 0.256 72 L C -1.110 175.770 176.870 0.017 0.000 1.136 72 L CA -1.909 52.932 54.840 0.002 0.000 0.804 72 L CB 0.259 42.349 42.059 0.052 0.000 1.181 72 L HN 0.279 nan 8.230 nan 0.000 0.469 73 P HA -0.216 nan 4.420 nan 0.000 0.216 73 P C 1.257 178.555 177.300 -0.004 0.000 1.154 73 P CA 1.207 64.305 63.100 -0.004 0.000 0.865 73 P CB 0.208 31.902 31.700 -0.009 0.000 0.789 74 E N -0.545 119.658 120.200 0.006 0.000 2.118 74 E HA -0.225 4.154 4.350 0.048 0.000 0.195 74 E C 1.445 178.005 176.600 -0.068 0.000 0.992 74 E CA 1.260 57.642 56.400 -0.029 0.000 0.804 74 E CB -0.294 29.408 29.700 0.003 0.000 0.741 74 E HN 0.221 nan 8.360 nan 0.000 0.458 75 D N 0.105 120.534 120.400 0.048 0.000 2.117 75 D HA -0.161 4.508 4.640 0.048 0.000 0.197 75 D C 1.830 178.163 176.300 0.054 0.000 0.987 75 D CA 1.318 55.392 54.000 0.123 0.000 0.829 75 D CB -0.285 40.670 40.800 0.258 0.000 0.961 75 D HN 0.275 nan 8.370 nan 0.000 0.460 76 A N 0.995 123.835 122.820 0.033 0.000 1.898 76 A HA -0.209 4.140 4.320 0.048 0.000 0.216 76 A C 2.140 179.708 177.584 -0.027 0.000 1.181 76 A CA 1.814 53.854 52.037 0.004 0.000 0.620 76 A CB -0.576 18.421 19.000 -0.005 0.000 0.819 76 A HN 0.273 nan 8.150 nan 0.000 0.442 77 E N -0.107 120.068 120.200 -0.043 0.000 2.051 77 E HA -0.225 4.153 4.350 0.048 0.000 0.192 77 E C 1.873 178.428 176.600 -0.076 0.000 0.991 77 E CA 1.416 57.782 56.400 -0.056 0.000 0.799 77 E CB -0.060 29.605 29.700 -0.060 0.000 0.748 77 E HN 0.359 nan 8.360 nan 0.000 0.449 78 K N -0.048 120.273 120.400 -0.132 0.000 2.063 78 K HA -0.109 4.240 4.320 0.048 0.000 0.208 78 K C 2.275 178.843 176.600 -0.052 0.000 1.048 78 K CA 1.677 57.871 56.287 -0.155 0.000 0.928 78 K CB -0.601 31.652 32.500 -0.412 0.000 0.713 78 K HN 0.227 nan 8.250 nan 0.000 0.442 79 T N 0.919 115.461 114.554 -0.020 0.000 2.737 79 T HA -0.126 4.253 4.350 0.048 0.000 0.265 79 T C 2.048 176.734 174.700 -0.023 0.000 1.038 79 T CA 1.741 63.844 62.100 0.005 0.000 1.144 79 T CB -0.275 68.596 68.868 0.005 0.000 0.866 79 T HN 0.290 nan 8.240 nan 0.000 0.434 80 S N 1.536 117.215 115.700 -0.035 0.000 2.383 80 S HA -0.130 4.369 4.470 0.048 0.000 0.229 80 S C 1.827 176.412 174.600 -0.025 0.000 1.030 80 S CA 1.085 59.264 58.200 -0.036 0.000 1.002 80 S CB -0.395 62.782 63.200 -0.037 0.000 0.829 80 S HN 0.369 nan 8.310 nan 0.000 0.467 81 N N 1.451 120.136 118.700 -0.024 0.000 2.398 81 N HA 0.276 5.044 4.740 0.048 0.000 0.188 81 N C 0.301 175.807 175.510 -0.007 0.000 1.122 81 N CA 0.562 53.602 53.050 -0.017 0.000 0.866 81 N CB -0.140 38.333 38.487 -0.023 0.000 0.970 81 N HN 0.492 nan 8.380 nan 0.000 0.462 82 A N 0.653 123.471 122.820 -0.003 0.000 2.445 82 A HA 0.078 4.427 4.320 0.048 0.000 0.242 82 A C 0.849 178.438 177.584 0.007 0.000 1.075 82 A CA -0.005 52.036 52.037 0.008 0.000 0.777 82 A CB 0.490 19.502 19.000 0.019 0.000 1.013 82 A HN 0.081 nan 8.150 nan 0.000 0.493 83 D N -0.255 120.148 120.400 0.006 0.000 2.240 83 D HA 0.100 4.769 4.640 0.048 0.000 0.206 83 D C 0.188 176.489 176.300 0.001 0.000 0.963 83 D CA 1.322 55.327 54.000 0.007 0.000 0.863 83 D CB 0.510 41.316 40.800 0.010 0.000 0.973 83 D HN 0.269 nan 8.370 nan 0.000 0.501 84 V N 0.660 120.546 119.914 -0.047 0.000 2.932 84 V HA 0.428 4.577 4.120 0.048 0.000 0.307 84 V C -1.749 174.216 176.094 -0.215 0.000 1.147 84 V CA -0.728 61.495 62.300 -0.127 0.000 0.951 84 V CB 2.493 34.138 31.823 -0.296 0.000 1.031 84 V HN -0.148 nan 8.190 nan 0.000 0.426 85 I N 6.079 126.550 120.570 -0.166 0.000 2.498 85 I HA 0.543 4.742 4.170 0.048 0.000 0.290 85 I C -1.348 174.729 176.117 -0.067 0.000 1.032 85 I CA -0.285 60.990 61.300 -0.041 0.000 1.073 85 I CB 1.971 40.077 38.000 0.178 0.000 1.251 85 I HN 0.423 nan 8.210 nan 0.000 0.426 86 F N 6.140 126.225 119.950 0.225 0.000 2.458 86 F HA 0.586 5.114 4.527 0.001 0.000 0.336 86 F C -0.180 175.648 175.800 0.048 0.000 1.114 86 F CA -0.879 57.209 58.000 0.146 0.000 0.987 86 F CB 1.254 40.261 39.000 0.012 0.000 1.130 86 F HN 0.333 nan 8.300 nan 0.000 0.458 87 Y N -0.116 120.131 120.300 -0.088 0.000 2.609 87 Y HA 0.484 5.060 4.550 0.043 0.000 0.342 87 Y C 0.262 175.950 175.900 -0.354 0.000 1.058 87 Y CA -1.210 56.621 58.100 -0.448 0.000 1.055 87 Y CB 1.098 38.848 38.460 -1.184 0.000 1.292 87 Y HN 0.461 nan 8.280 nan 0.000 0.476 88 N N 0.502 118.970 118.700 -0.387 0.000 2.135 88 N HA 0.211 4.980 4.740 0.048 0.000 0.186 88 N C 1.004 176.184 175.510 -0.550 0.000 1.027 88 N CA 2.202 54.997 53.050 -0.425 0.000 0.849 88 N CB -0.254 38.127 38.487 -0.177 0.000 1.002 88 N HN 1.295 nan 8.380 nan 0.000 0.425 89 G N 0.659 109.170 108.800 -0.482 0.000 2.593 89 G HA2 -0.282 3.707 3.960 0.048 0.000 0.237 89 G HA3 -0.282 3.707 3.960 0.048 0.000 0.237 89 G C 0.295 175.119 174.900 -0.126 0.000 1.312 89 G CA -0.062 44.855 45.100 -0.305 0.000 0.896 89 G HN 1.251 nan 8.290 nan 0.000 0.574 90 I N -3.280 117.241 120.570 -0.081 0.000 5.158 90 I HA -0.318 3.881 4.170 0.048 0.000 0.126 90 I C 0.290 176.392 176.117 -0.026 0.000 1.344 90 I CA 1.846 63.116 61.300 -0.051 0.000 2.637 90 I CB -1.933 36.024 38.000 -0.071 0.000 2.338 90 I HN 2.484 nan 8.210 nan 0.000 0.320 91 N N -0.897 117.810 118.700 0.012 0.000 2.776 91 N HA -0.223 4.546 4.740 0.048 0.000 0.250 91 N C 0.258 175.784 175.510 0.027 0.000 1.112 91 N CA 1.339 54.415 53.050 0.043 0.000 0.733 91 N CB -0.907 37.618 38.487 0.064 0.000 1.097 91 N HN 0.755 nan 8.380 nan 0.000 0.558 92 L N 1.011 122.209 121.223 -0.040 0.000 2.062 92 L HA 0.197 4.566 4.340 0.048 0.000 0.202 92 L C 1.911 178.752 176.870 -0.049 0.000 1.079 92 L CA 2.368 57.126 54.840 -0.138 0.000 0.755 92 L CB -0.252 41.719 42.059 -0.147 0.000 0.913 92 L HN 0.417 nan 8.230 nan 0.000 0.445 93 E N -1.454 118.698 120.200 -0.081 0.000 2.676 93 E HA 0.039 4.418 4.350 0.048 0.000 0.222 93 E C -0.075 176.372 176.600 -0.255 0.000 0.968 93 E CA 0.505 56.772 56.400 -0.221 0.000 1.090 93 E CB -0.016 29.376 29.700 -0.513 0.000 1.066 93 E HN 0.648 nan 8.360 nan 0.000 0.496 94 D N 0.688 121.055 120.400 -0.055 0.000 2.479 94 D HA 0.141 4.810 4.640 0.048 0.000 0.218 94 D C 0.828 177.156 176.300 0.046 0.000 1.177 94 D CA -0.190 53.824 54.000 0.023 0.000 0.830 94 D CB -0.128 40.791 40.800 0.200 0.000 1.014 94 D HN 0.083 nan 8.370 nan 0.000 0.503 95 G N 0.177 109.006 108.800 0.048 0.000 2.720 95 G HA2 0.245 4.234 3.960 0.048 0.000 0.237 95 G HA3 0.245 4.234 3.960 0.048 0.000 0.237 95 G C 1.265 176.188 174.900 0.040 0.000 1.239 95 G CA -0.090 45.046 45.100 0.060 0.000 0.847 95 G HN 0.177 nan 8.290 nan 0.000 0.593 96 G N -0.830 107.995 108.800 0.042 0.000 2.462 96 G HA2 -0.141 3.847 3.960 0.048 0.000 0.220 96 G HA3 -0.141 3.847 3.960 0.048 0.000 0.220 96 G C 1.316 176.227 174.900 0.019 0.000 1.121 96 G CA 0.754 45.869 45.100 0.026 0.000 0.758 96 G HN 0.509 nan 8.290 nan 0.000 0.559 97 Q N -0.148 119.673 119.800 0.035 0.000 2.179 97 Q HA 0.444 4.813 4.340 0.048 0.000 0.213 97 Q C 0.770 176.808 176.000 0.064 0.000 0.833 97 Q CA -0.030 55.798 55.803 0.041 0.000 0.990 97 Q CB 1.062 29.829 28.738 0.048 0.000 1.132 97 Q HN 0.428 nan 8.270 nan 0.000 0.493 98 A N 0.605 123.458 122.820 0.056 0.000 2.252 98 A HA 0.319 4.668 4.320 0.048 0.000 0.305 98 A C 0.980 178.610 177.584 0.077 0.000 1.097 98 A CA -0.641 51.452 52.037 0.093 0.000 0.849 98 A CB 0.052 19.085 19.000 0.055 0.000 1.142 98 A HN 0.485 nan 8.150 nan 0.000 0.499 99 W N -0.003 121.350 121.300 0.089 0.000 2.388 99 W HA -0.173 4.516 4.660 0.047 0.000 0.294 99 W C 1.196 177.748 176.519 0.054 0.000 1.212 99 W CA 1.491 58.878 57.345 0.070 0.000 1.271 99 W CB -0.783 28.745 29.460 0.113 0.000 1.126 99 W HN 0.633 nan 8.180 nan 0.000 0.535 100 F N 3.173 122.605 119.950 -0.863 0.000 2.206 100 F HA -0.081 4.472 4.527 0.044 0.000 0.298 100 F C 2.477 177.940 175.800 -0.563 0.000 1.090 100 F CA 2.625 60.058 58.000 -0.946 0.000 1.323 100 F CB -0.651 37.577 39.000 -1.287 0.000 1.028 100 F HN -0.263 nan 8.300 nan 0.000 0.492 101 T N 0.971 115.279 114.554 -0.411 0.000 2.684 101 T HA -0.227 4.152 4.350 0.048 0.000 0.267 101 T C 1.955 176.444 174.700 -0.353 0.000 1.036 101 T CA 1.959 63.833 62.100 -0.377 0.000 1.148 101 T CB -0.270 68.501 68.868 -0.161 0.000 0.863 101 T HN 0.260 nan 8.240 nan 0.000 0.436 102 K N 0.433 120.706 120.400 -0.212 0.000 2.057 102 K HA -0.021 4.328 4.320 0.048 0.000 0.207 102 K C 2.264 178.744 176.600 -0.201 0.000 1.049 102 K CA 0.882 57.081 56.287 -0.145 0.000 0.931 102 K CB -0.449 32.027 32.500 -0.041 0.000 0.714 102 K HN 0.157 nan 8.250 nan 0.000 0.440 103 L N 1.349 122.425 121.223 -0.246 0.000 1.989 103 L HA -0.197 4.171 4.340 0.048 0.000 0.211 103 L C 2.240 178.864 176.870 -0.410 0.000 1.071 103 L CA 1.606 56.292 54.840 -0.256 0.000 0.749 103 L CB -0.474 41.472 42.059 -0.189 0.000 0.890 103 L HN 0.092 nan 8.230 nan 0.000 0.431 104 V N -2.815 116.652 119.914 -0.745 0.000 2.667 104 V HA -0.165 3.984 4.120 0.048 0.000 0.252 104 V C 2.517 178.366 176.094 -0.408 0.000 1.065 104 V CA 1.735 63.603 62.300 -0.719 0.000 1.083 104 V CB -1.077 29.952 31.823 -1.324 0.000 0.692 104 V HN 0.562 nan 8.190 nan 0.000 0.468 105 K N 1.008 121.198 120.400 -0.349 0.000 2.026 105 K HA -0.215 4.134 4.320 0.048 0.000 0.208 105 K C 1.993 178.508 176.600 -0.143 0.000 1.048 105 K CA 2.028 58.198 56.287 -0.195 0.000 0.929 105 K CB -0.293 32.111 32.500 -0.161 0.000 0.713 105 K HN 0.518 nan 8.250 nan 0.000 0.439 106 N N 0.584 119.197 118.700 -0.145 0.000 2.381 106 N HA -0.104 4.665 4.740 0.048 0.000 0.182 106 N C 1.272 176.725 175.510 -0.095 0.000 1.025 106 N CA 1.112 54.102 53.050 -0.101 0.000 0.888 106 N CB -0.074 38.361 38.487 -0.086 0.000 0.965 106 N HN 0.284 nan 8.380 nan 0.000 0.438 107 A N 0.270 123.014 122.820 -0.127 0.000 2.275 107 A HA 0.042 4.391 4.320 0.048 0.000 0.212 107 A C 0.259 177.794 177.584 -0.083 0.000 1.201 107 A CA -0.006 51.968 52.037 -0.104 0.000 0.843 107 A CB 0.111 19.034 19.000 -0.129 0.000 0.873 107 A HN 0.120 nan 8.150 nan 0.000 0.492 108 Q N -0.181 119.569 119.800 -0.083 0.000 2.468 108 Q HA -0.160 4.209 4.340 0.048 0.000 0.289 108 Q C -0.703 175.276 176.000 -0.034 0.000 1.299 108 Q CA 1.001 56.772 55.803 -0.054 0.000 0.838 108 Q CB -1.879 26.835 28.738 -0.040 0.000 1.195 108 Q HN 0.641 nan 8.270 nan 0.000 0.456 109 K N 0.573 120.956 120.400 -0.029 0.000 2.095 109 K HA 0.580 4.929 4.320 0.048 0.000 0.252 109 K C 0.348 177.030 176.600 0.138 0.000 0.977 109 K CA -0.395 55.920 56.287 0.048 0.000 0.900 109 K CB 1.179 33.717 32.500 0.062 0.000 1.060 109 K HN -0.010 nan 8.250 nan 0.000 0.449 110 T N 1.585 116.160 114.554 0.034 0.000 2.797 110 T HA 0.163 4.542 4.350 0.048 0.000 0.279 110 T C -0.117 174.210 174.700 -0.623 0.000 0.991 110 T CA -0.695 61.317 62.100 -0.147 0.000 0.979 110 T CB 1.324 70.111 68.868 -0.134 0.000 0.943 110 T HN 0.285 nan 8.240 nan 0.000 0.444 111 K N 3.308 123.176 120.400 -0.887 0.000 2.451 111 K HA 0.059 4.408 4.320 0.048 0.000 0.280 111 K C 0.676 176.810 176.600 -0.778 0.000 1.020 111 K CA 0.440 55.965 56.287 -1.271 0.000 1.008 111 K CB -0.160 31.957 32.500 -0.638 0.000 0.917 111 K HN 0.536 nan 8.250 nan 0.000 0.478 112 N N 1.892 120.004 118.700 -0.980 0.000 2.828 112 N HA -0.227 4.542 4.740 0.048 0.000 0.248 112 N C 0.073 175.284 175.510 -0.498 0.000 1.044 112 N CA 1.683 54.253 53.050 -0.800 0.000 0.851 112 N CB -0.840 37.492 38.487 -0.259 0.000 1.136 112 N HN 0.851 nan 8.380 nan 0.000 0.572 113 K N -0.550 119.525 120.400 -0.541 0.000 2.410 113 K HA 0.116 4.465 4.320 0.048 0.000 0.204 113 K C 0.496 177.053 176.600 -0.072 0.000 1.268 113 K CA 0.305 56.507 56.287 -0.142 0.000 0.896 113 K CB 0.510 32.944 32.500 -0.109 0.000 1.401 113 K HN -0.082 nan 8.250 nan 0.000 0.479 114 D N -0.161 120.102 120.400 -0.227 0.000 2.431 114 D HA 0.035 4.704 4.640 0.048 0.000 0.235 114 D C -0.004 176.285 176.300 -0.017 0.000 0.980 114 D CA 0.532 54.515 54.000 -0.029 0.000 0.912 114 D CB 0.404 41.224 40.800 0.032 0.000 1.056 114 D HN 0.225 nan 8.370 nan 0.000 0.494 115 Y N -0.633 119.442 120.300 -0.375 0.000 2.446 115 Y HA 0.653 5.231 4.550 0.046 0.000 0.345 115 Y C -1.363 174.277 175.900 -0.433 0.000 0.984 115 Y CA -1.530 56.450 58.100 -0.200 0.000 1.058 115 Y CB 0.806 39.276 38.460 0.015 0.000 1.220 115 Y HN -0.360 nan 8.280 nan 0.000 0.455 116 F N 1.946 122.138 119.950 0.402 0.000 2.561 116 F HA 0.732 5.320 4.527 0.103 0.000 0.313 116 F C -0.171 175.693 175.800 0.107 0.000 1.126 116 F CA -1.288 56.861 58.000 0.248 0.000 0.918 116 F CB 2.293 41.409 39.000 0.194 0.000 1.199 116 F HN 0.860 nan 8.300 nan 0.000 0.444 117 A N 2.107 124.847 122.820 -0.132 0.000 2.302 117 A HA 0.493 4.842 4.320 0.048 0.000 0.295 117 A C 0.953 178.310 177.584 -0.378 0.000 1.235 117 A CA -0.337 51.265 52.037 -0.726 0.000 0.876 117 A CB 0.295 18.819 19.000 -0.795 0.000 1.133 117 A HN 1.005 nan 8.150 nan 0.000 0.533 118 V N 1.496 121.107 119.914 -0.505 0.000 3.217 118 V HA -0.093 4.056 4.120 0.048 0.000 0.264 118 V C 1.731 177.382 176.094 -0.739 0.000 1.135 118 V CA 1.952 63.915 62.300 -0.562 0.000 1.142 118 V CB -0.942 30.454 31.823 -0.711 0.000 0.754 118 V HN 0.999 nan 8.190 nan 0.000 0.484 119 S N -0.717 114.544 115.700 -0.730 0.000 2.607 119 S HA 0.015 4.514 4.470 0.048 0.000 0.224 119 S C 0.423 174.944 174.600 -0.131 0.000 0.969 119 S CA -0.038 57.947 58.200 -0.357 0.000 0.927 119 S CB -0.839 62.224 63.200 -0.228 0.000 0.772 119 S HN 0.566 nan 8.310 nan 0.000 0.533 120 D N 2.140 122.453 120.400 -0.145 0.000 2.472 120 D HA 0.419 5.088 4.640 0.048 0.000 0.248 120 D C 1.329 177.622 176.300 -0.013 0.000 1.174 120 D CA 1.672 55.638 54.000 -0.058 0.000 0.883 120 D CB 0.424 41.203 40.800 -0.034 0.000 1.149 120 D HN 0.414 nan 8.370 nan 0.000 0.488 121 G N 2.012 110.817 108.800 0.009 0.000 2.238 121 G HA2 -0.247 3.742 3.960 0.048 0.000 0.217 121 G HA3 -0.247 3.742 3.960 0.048 0.000 0.217 121 G C 0.644 175.567 174.900 0.039 0.000 0.996 121 G CA 0.045 45.160 45.100 0.025 0.000 0.632 121 G HN 0.661 nan 8.290 nan 0.000 0.503 122 I N -0.641 119.958 120.570 0.049 0.000 3.004 122 I HA 0.582 4.781 4.170 0.048 0.000 0.287 122 I C -0.518 175.642 176.117 0.071 0.000 1.144 122 I CA -0.631 60.708 61.300 0.066 0.000 1.353 122 I CB 0.489 38.537 38.000 0.080 0.000 1.417 122 I HN -0.128 nan 8.210 nan 0.000 0.602 123 D N 4.194 124.645 120.400 0.085 0.000 2.336 123 D HA 0.261 4.930 4.640 0.048 0.000 0.249 123 D C -0.170 176.211 176.300 0.136 0.000 1.213 123 D CA -0.070 53.983 54.000 0.089 0.000 0.870 123 D CB 1.336 42.174 40.800 0.063 0.000 1.076 123 D HN 0.311 nan 8.370 nan 0.000 0.483 124 V N 3.904 123.873 119.914 0.092 0.000 2.614 124 V HA 0.186 4.335 4.120 0.048 0.000 0.291 124 V C 0.877 176.930 176.094 -0.069 0.000 1.049 124 V CA -0.348 61.970 62.300 0.030 0.000 1.038 124 V CB 0.828 32.565 31.823 -0.143 0.000 0.980 124 V HN 0.346 nan 8.190 nan 0.000 0.481 125 I N 4.385 124.845 120.570 -0.183 0.000 2.441 125 I HA 0.430 4.628 4.170 0.048 0.000 0.295 125 I C -0.657 175.265 176.117 -0.326 0.000 0.994 125 I CA -0.540 60.564 61.300 -0.326 0.000 1.144 125 I CB 1.460 38.995 38.000 -0.775 0.000 1.314 125 I HN 0.498 nan 8.210 nan 0.000 0.445 126 Y N 4.676 124.949 120.300 -0.046 0.000 2.432 126 Y HA 0.435 5.014 4.550 0.049 0.000 0.322 126 Y C 0.443 176.346 175.900 0.005 0.000 1.246 126 Y CA -0.659 57.445 58.100 0.007 0.000 1.268 126 Y CB 0.872 39.340 38.460 0.013 0.000 1.276 126 Y HN 0.304 nan 8.280 nan 0.000 0.499 127 L N 1.268 122.595 121.223 0.173 0.000 2.482 127 L HA 0.004 4.373 4.340 0.048 0.000 0.273 127 L C 0.320 177.264 176.870 0.123 0.000 1.228 127 L CA -0.025 54.888 54.840 0.121 0.000 0.827 127 L CB 0.096 42.227 42.059 0.121 0.000 1.099 127 L HN 0.560 nan 8.230 nan 0.000 0.494 128 E N 1.185 121.443 120.200 0.097 0.000 2.465 128 E HA 0.040 4.418 4.350 0.048 0.000 0.260 128 E C 0.972 177.622 176.600 0.083 0.000 0.980 128 E CA 0.801 57.258 56.400 0.094 0.000 0.927 128 E CB 0.277 30.048 29.700 0.118 0.000 0.934 128 E HN 0.840 nan 8.360 nan 0.000 0.459 129 G N 2.015 110.854 108.800 0.064 0.000 2.205 129 G HA2 -0.324 3.665 3.960 0.048 0.000 0.261 129 G HA3 -0.324 3.665 3.960 0.048 0.000 0.261 129 G C 0.271 175.190 174.900 0.031 0.000 0.980 129 G CA 0.174 45.300 45.100 0.043 0.000 0.632 129 G HN 0.783 nan 8.290 nan 0.000 0.533 130 A N -0.394 122.457 122.820 0.052 0.000 2.299 130 A HA 0.923 5.272 4.320 0.048 0.000 0.332 130 A C 1.035 178.565 177.584 -0.090 0.000 1.131 130 A CA 0.776 52.828 52.037 0.026 0.000 0.844 130 A CB 1.322 20.387 19.000 0.108 0.000 1.251 130 A HN 1.625 nan 8.150 nan 0.000 0.486 131 S N -1.163 114.376 115.700 -0.268 0.000 2.800 131 S HA 0.140 4.639 4.470 0.048 0.000 0.266 131 S C 0.047 174.162 174.600 -0.808 0.000 1.029 131 S CA 0.191 57.958 58.200 -0.722 0.000 1.302 131 S CB -0.584 62.377 63.200 -0.398 0.000 1.212 131 S HN 0.876 nan 8.310 nan 0.000 0.683 132 E N 1.764 121.778 120.200 -0.310 0.000 2.248 132 E HA 0.439 4.818 4.350 0.048 0.000 0.272 132 E C -0.600 176.085 176.600 0.142 0.000 1.008 132 E CA -1.021 55.325 56.400 -0.089 0.000 0.856 132 E CB 1.042 30.730 29.700 -0.021 0.000 1.120 132 E HN 0.168 nan 8.360 nan 0.000 0.397 133 K N 0.449 120.940 120.400 0.151 0.000 2.489 133 K HA 0.052 4.401 4.320 0.048 0.000 0.278 133 K C 0.712 177.408 176.600 0.160 0.000 1.000 133 K CA 1.418 57.825 56.287 0.200 0.000 1.012 133 K CB 0.007 32.582 32.500 0.126 0.000 0.903 133 K HN 0.871 nan 8.250 nan 0.000 0.485 134 G N 3.452 112.347 108.800 0.158 0.000 2.234 134 G HA2 -0.254 3.735 3.960 0.048 0.000 0.235 134 G HA3 -0.254 3.735 3.960 0.048 0.000 0.235 134 G C 0.356 175.339 174.900 0.138 0.000 0.997 134 G CA 0.307 45.481 45.100 0.124 0.000 0.623 134 G HN 0.641 nan 8.290 nan 0.000 0.514 135 K N 0.970 121.490 120.400 0.201 0.000 2.726 135 K HA 0.342 4.691 4.320 0.048 0.000 0.209 135 K C -0.077 176.666 176.600 0.237 0.000 1.082 135 K CA -0.301 56.112 56.287 0.210 0.000 1.081 135 K CB 0.552 33.174 32.500 0.204 0.000 0.830 135 K HN 0.413 nan 8.250 nan 0.000 0.470 136 E N 1.513 121.765 120.200 0.086 0.000 2.404 136 E HA -0.043 4.336 4.350 0.048 0.000 0.261 136 E C -0.314 176.272 176.600 -0.023 0.000 1.074 136 E CA 0.155 56.458 56.400 -0.163 0.000 0.917 136 E CB 0.478 30.057 29.700 -0.202 0.000 0.965 136 E HN 0.055 nan 8.360 nan 0.000 0.433 137 D N 2.501 122.885 120.400 -0.026 0.000 2.277 137 D HA 0.074 4.743 4.640 0.048 0.000 0.249 137 D C -1.755 174.617 176.300 0.120 0.000 1.134 137 D CA -1.990 52.073 54.000 0.104 0.000 0.863 137 D CB 1.181 42.065 40.800 0.140 0.000 1.143 137 D HN 0.155 nan 8.370 nan 0.000 0.458 138 P HA -0.005 nan 4.420 nan 0.000 0.240 138 P C -0.020 177.053 177.300 -0.378 0.000 1.190 138 P CA 0.422 63.408 63.100 -0.191 0.000 0.781 138 P CB 0.075 31.617 31.700 -0.264 0.000 0.931 139 H N 0.090 118.968 119.070 -0.321 0.000 2.989 139 H HA 0.377 4.962 4.556 0.049 0.000 0.284 139 H C 1.683 176.188 175.328 -1.371 0.000 1.440 139 H CA 0.053 55.465 56.048 -1.060 0.000 1.209 139 H CB -0.428 28.951 29.762 -0.639 0.000 1.453 139 H HN 0.081 nan 8.280 nan 0.000 0.550 140 A N 0.662 122.707 122.820 -1.293 0.000 2.015 140 A HA -0.160 4.189 4.320 0.048 0.000 0.219 140 A C 1.646 178.720 177.584 -0.851 0.000 1.163 140 A CA 0.924 52.011 52.037 -1.584 0.000 0.646 140 A CB -0.669 17.785 19.000 -0.910 0.000 0.806 140 A HN 0.885 nan 8.150 nan 0.000 0.448 141 W N -0.600 120.399 121.300 -0.502 0.000 2.699 141 W HA 0.170 4.860 4.660 0.050 0.000 0.249 141 W C 0.875 177.364 176.519 -0.050 0.000 1.280 141 W CA 0.295 57.363 57.345 -0.462 0.000 1.345 141 W CB -0.728 28.435 29.460 -0.494 0.000 1.128 141 W HN 0.116 nan 8.180 nan 0.000 0.642 142 L N 1.491 122.417 121.223 -0.495 0.000 2.551 142 L HA -0.029 4.340 4.340 0.048 0.000 0.228 142 L C 0.967 177.925 176.870 0.148 0.000 1.153 142 L CA 0.487 55.258 54.840 -0.116 0.000 0.851 142 L CB -0.938 40.887 42.059 -0.391 0.000 0.959 142 L HN 0.035 nan 8.230 nan 0.000 0.451 143 N N 0.566 119.267 118.700 0.001 0.000 2.426 143 N HA 0.131 4.900 4.740 0.048 0.000 0.257 143 N C 0.705 176.258 175.510 0.071 0.000 1.002 143 N CA -0.042 52.998 53.050 -0.016 0.000 0.942 143 N CB 1.447 39.861 38.487 -0.122 0.000 1.112 143 N HN 0.017 nan 8.380 nan 0.000 0.499 144 L N 2.715 124.056 121.223 0.197 0.000 2.191 144 L HA -0.102 4.267 4.340 0.048 0.000 0.212 144 L C 1.913 178.834 176.870 0.085 0.000 1.103 144 L CA 1.126 56.064 54.840 0.164 0.000 0.769 144 L CB -0.105 42.026 42.059 0.119 0.000 0.908 144 L HN 0.638 nan 8.230 nan 0.000 0.438 145 E N -0.172 120.054 120.200 0.044 0.000 2.153 145 E HA -0.190 4.189 4.350 0.048 0.000 0.194 145 E C 1.728 178.317 176.600 -0.018 0.000 0.988 145 E CA 0.904 57.309 56.400 0.009 0.000 0.811 145 E CB -0.042 29.655 29.700 -0.006 0.000 0.746 145 E HN 0.522 nan 8.360 nan 0.000 0.466 146 N N 0.200 118.861 118.700 -0.064 0.000 2.300 146 N HA -0.074 4.695 4.740 0.048 0.000 0.179 146 N C 1.849 177.186 175.510 -0.288 0.000 1.016 146 N CA 1.010 53.971 53.050 -0.148 0.000 0.876 146 N CB -0.483 37.853 38.487 -0.251 0.000 0.979 146 N HN 0.183 nan 8.380 nan 0.000 0.432 147 G N 1.473 110.142 108.800 -0.218 0.000 2.442 147 G HA2 -0.193 3.796 3.960 0.048 0.000 0.219 147 G HA3 -0.193 3.796 3.960 0.048 0.000 0.219 147 G C 1.635 176.497 174.900 -0.063 0.000 1.141 147 G CA 0.422 45.392 45.100 -0.217 0.000 0.763 147 G HN 0.267 nan 8.290 nan 0.000 0.554 148 I N 0.331 120.895 120.570 -0.011 0.000 2.202 148 I HA -0.109 4.090 4.170 0.048 0.000 0.242 148 I C 2.656 178.794 176.117 0.035 0.000 1.091 148 I CA 0.727 62.030 61.300 0.006 0.000 1.368 148 I CB -0.173 37.828 38.000 0.001 0.000 1.058 148 I HN 0.144 nan 8.210 nan 0.000 0.410 149 I N -0.350 120.247 120.570 0.045 0.000 2.208 149 I HA -0.336 3.863 4.170 0.048 0.000 0.245 149 I C 2.479 178.679 176.117 0.139 0.000 1.097 149 I CA 1.527 62.876 61.300 0.082 0.000 1.363 149 I CB -0.453 37.603 38.000 0.093 0.000 1.051 149 I HN 0.160 nan 8.210 nan 0.000 0.413 150 Y N 0.942 121.187 120.300 -0.092 0.000 2.128 150 Y HA -0.240 4.340 4.550 0.049 0.000 0.284 150 Y C 2.981 178.779 175.900 -0.171 0.000 1.154 150 Y CA 1.149 59.158 58.100 -0.151 0.000 1.149 150 Y CB -1.106 37.238 38.460 -0.193 0.000 0.976 150 Y HN 0.121 nan 8.280 nan 0.000 0.505 151 S N -0.278 115.473 115.700 0.084 0.000 2.368 151 S HA -0.180 4.319 4.470 0.048 0.000 0.225 151 S C 1.967 176.559 174.600 -0.013 0.000 1.030 151 S CA 1.348 59.578 58.200 0.050 0.000 0.999 151 S CB -0.202 63.119 63.200 0.201 0.000 0.844 151 S HN 0.423 nan 8.310 nan 0.000 0.459 152 K N 1.266 121.670 120.400 0.007 0.000 2.057 152 K HA -0.014 4.335 4.320 0.048 0.000 0.207 152 K C 1.889 178.452 176.600 -0.062 0.000 1.049 152 K CA 1.143 57.422 56.287 -0.013 0.000 0.931 152 K CB -0.186 32.318 32.500 0.007 0.000 0.714 152 K HN 0.188 nan 8.250 nan 0.000 0.440 153 N N 1.117 119.768 118.700 -0.081 0.000 2.120 153 N HA -0.120 4.649 4.740 0.048 0.000 0.188 153 N C 1.853 177.230 175.510 -0.222 0.000 1.024 153 N CA 1.124 54.100 53.050 -0.123 0.000 0.852 153 N CB -0.170 38.244 38.487 -0.123 0.000 1.003 153 N HN 0.162 nan 8.380 nan 0.000 0.424 154 I N 1.128 121.471 120.570 -0.378 0.000 2.179 154 I HA -0.251 3.948 4.170 0.048 0.000 0.242 154 I C 2.342 178.241 176.117 -0.364 0.000 1.088 154 I CA 1.149 62.032 61.300 -0.693 0.000 1.357 154 I CB -0.320 37.212 38.000 -0.780 0.000 1.051 154 I HN 0.055 nan 8.210 nan 0.000 0.409 155 A N 0.640 123.318 122.820 -0.238 0.000 1.902 155 A HA -0.278 4.071 4.320 0.048 0.000 0.217 155 A C 2.394 179.897 177.584 -0.134 0.000 1.181 155 A CA 2.001 53.936 52.037 -0.170 0.000 0.623 155 A CB -0.613 18.351 19.000 -0.061 0.000 0.818 155 A HN 0.383 nan 8.150 nan 0.000 0.443 156 K N -0.908 119.426 120.400 -0.110 0.000 2.044 156 K HA -0.246 4.103 4.320 0.048 0.000 0.210 156 K C 2.052 178.575 176.600 -0.129 0.000 1.049 156 K CA 1.832 58.064 56.287 -0.091 0.000 0.927 156 K CB -0.159 32.291 32.500 -0.083 0.000 0.713 156 K HN 0.442 nan 8.250 nan 0.000 0.443 157 Q N 0.461 120.157 119.800 -0.174 0.000 2.187 157 Q HA -0.029 4.340 4.340 0.048 0.000 0.199 157 Q C 2.303 178.213 176.000 -0.150 0.000 0.957 157 Q CA 0.828 56.484 55.803 -0.246 0.000 0.857 157 Q CB -0.127 28.341 28.738 -0.449 0.000 0.929 157 Q HN 0.390 nan 8.270 nan 0.000 0.453 158 L N 0.101 121.232 121.223 -0.154 0.000 2.042 158 L HA -0.175 4.194 4.340 0.048 0.000 0.210 158 L C 2.318 179.070 176.870 -0.198 0.000 1.076 158 L CA 1.042 55.677 54.840 -0.341 0.000 0.749 158 L CB -0.468 41.046 42.059 -0.908 0.000 0.893 158 L HN 0.143 nan 8.230 nan 0.000 0.432 159 I N -0.308 120.213 120.570 -0.083 0.000 2.315 159 I HA -0.235 3.964 4.170 0.048 0.000 0.248 159 I C 2.765 178.916 176.117 0.056 0.000 1.117 159 I CA 1.039 62.407 61.300 0.113 0.000 1.404 159 I CB -0.409 37.651 38.000 0.101 0.000 1.071 159 I HN 0.176 nan 8.210 nan 0.000 0.419 160 A N 0.760 123.573 122.820 -0.013 0.000 1.902 160 A HA -0.174 4.175 4.320 0.048 0.000 0.217 160 A C 2.279 179.864 177.584 0.002 0.000 1.181 160 A CA 1.489 53.517 52.037 -0.015 0.000 0.623 160 A CB -0.288 18.677 19.000 -0.058 0.000 0.818 160 A HN 0.316 nan 8.150 nan 0.000 0.443 161 K N -1.351 119.043 120.400 -0.009 0.000 2.314 161 K HA 0.009 4.358 4.320 0.048 0.000 0.198 161 K C -0.257 176.375 176.600 0.052 0.000 1.045 161 K CA 0.868 57.162 56.287 0.012 0.000 0.988 161 K CB 0.232 32.724 32.500 -0.014 0.000 0.783 161 K HN 0.363 nan 8.250 nan 0.000 0.484 162 D N 0.526 120.987 120.400 0.101 0.000 2.772 162 D HA 0.117 4.786 4.640 0.048 0.000 0.326 162 D C -1.958 174.451 176.300 0.181 0.000 1.207 162 D CA -2.066 52.031 54.000 0.162 0.000 0.777 162 D CB 0.962 41.919 40.800 0.261 0.000 1.169 162 D HN -0.169 nan 8.370 nan 0.000 0.506 163 P HA -0.210 nan 4.420 nan 0.000 0.219 163 P C 1.221 178.545 177.300 0.040 0.000 1.146 163 P CA 1.014 64.161 63.100 0.078 0.000 0.808 163 P CB 0.075 31.803 31.700 0.047 0.000 0.779 164 K N -0.602 119.812 120.400 0.023 0.000 2.211 164 K HA -0.109 4.240 4.320 0.048 0.000 0.204 164 K C 1.263 177.818 176.600 -0.074 0.000 1.047 164 K CA 1.267 57.544 56.287 -0.016 0.000 0.935 164 K CB -0.683 31.810 32.500 -0.011 0.000 0.728 164 K HN 0.021 nan 8.250 nan 0.000 0.452 165 N N 1.122 119.749 118.700 -0.122 0.000 2.235 165 N HA 0.025 4.794 4.740 0.048 0.000 0.209 165 N C 0.788 175.994 175.510 -0.507 0.000 1.122 165 N CA 0.107 52.922 53.050 -0.393 0.000 0.845 165 N CB 0.662 38.762 38.487 -0.645 0.000 1.004 165 N HN 0.344 nan 8.380 nan 0.000 0.499 166 K N 1.710 122.031 120.400 -0.131 0.000 2.089 166 K HA -0.227 4.122 4.320 0.048 0.000 0.210 166 K C 1.660 178.231 176.600 -0.048 0.000 1.048 166 K CA 1.528 57.823 56.287 0.014 0.000 0.926 166 K CB 0.111 32.638 32.500 0.046 0.000 0.714 166 K HN 0.202 nan 8.250 nan 0.000 0.448 167 E N -0.474 119.672 120.200 -0.091 0.000 2.058 167 E HA -0.188 4.190 4.350 0.048 0.000 0.194 167 E C 1.649 178.197 176.600 -0.087 0.000 0.997 167 E CA 1.985 58.344 56.400 -0.068 0.000 0.801 167 E CB -0.054 29.607 29.700 -0.065 0.000 0.746 167 E HN 0.332 nan 8.360 nan 0.000 0.450 168 T N -0.013 114.428 114.554 -0.188 0.000 2.708 168 T HA -0.157 4.222 4.350 0.048 0.000 0.266 168 T C 1.437 176.089 174.700 -0.079 0.000 1.037 168 T CA 1.482 63.472 62.100 -0.184 0.000 1.146 168 T CB -0.428 68.253 68.868 -0.311 0.000 0.865 168 T HN 0.266 nan 8.240 nan 0.000 0.435 169 Y N 1.807 122.101 120.300 -0.010 0.000 2.181 169 Y HA -0.045 4.503 4.550 -0.004 0.000 0.288 169 Y C 2.488 178.384 175.900 -0.006 0.000 1.146 169 Y CA 0.311 58.404 58.100 -0.012 0.000 1.164 169 Y CB -0.749 37.706 38.460 -0.010 0.000 0.982 169 Y HN 0.384 nan 8.280 nan 0.000 0.515 170 E N 0.074 120.359 120.200 0.141 0.000 2.107 170 E HA -0.185 4.194 4.350 0.048 0.000 0.191 170 E C 2.208 178.845 176.600 0.062 0.000 0.982 170 E CA 0.922 57.374 56.400 0.087 0.000 0.809 170 E CB -0.119 29.615 29.700 0.058 0.000 0.756 170 E HN 0.380 nan 8.360 nan 0.000 0.459 171 K N 1.069 121.493 120.400 0.040 0.000 2.026 171 K HA -0.181 4.168 4.320 0.048 0.000 0.208 171 K C 1.763 178.388 176.600 0.042 0.000 1.048 171 K CA 1.434 57.738 56.287 0.028 0.000 0.929 171 K CB 0.017 32.519 32.500 0.004 0.000 0.713 171 K HN -0.013 nan 8.250 nan 0.000 0.439 172 N N 1.388 120.117 118.700 0.049 0.000 2.120 172 N HA -0.173 4.595 4.740 0.048 0.000 0.188 172 N C 1.833 177.397 175.510 0.090 0.000 1.024 172 N CA 0.976 54.057 53.050 0.052 0.000 0.852 172 N CB -0.474 38.035 38.487 0.037 0.000 1.003 172 N HN 0.171 nan 8.380 nan 0.000 0.424 173 L N 1.844 123.128 121.223 0.100 0.000 2.012 173 L HA -0.166 4.203 4.340 0.048 0.000 0.210 173 L C 2.220 179.166 176.870 0.127 0.000 1.073 173 L CA 1.864 56.780 54.840 0.127 0.000 0.748 173 L CB -0.555 41.559 42.059 0.091 0.000 0.891 173 L HN 0.077 nan 8.230 nan 0.000 0.431 174 K N -0.819 119.632 120.400 0.086 0.000 2.032 174 K HA -0.203 4.146 4.320 0.048 0.000 0.209 174 K C 1.980 178.623 176.600 0.071 0.000 1.048 174 K CA 1.523 57.849 56.287 0.065 0.000 0.927 174 K CB -0.311 32.216 32.500 0.044 0.000 0.712 174 K HN 0.489 nan 8.250 nan 0.000 0.441 175 A N 0.088 122.956 122.820 0.080 0.000 1.898 175 A HA -0.182 4.167 4.320 0.048 0.000 0.216 175 A C 2.059 179.717 177.584 0.123 0.000 1.181 175 A CA 1.304 53.386 52.037 0.076 0.000 0.620 175 A CB -0.801 18.233 19.000 0.057 0.000 0.819 175 A HN 0.550 nan 8.150 nan 0.000 0.442 176 Y N 0.488 120.790 120.300 0.004 0.000 2.200 176 Y HA -0.112 4.468 4.550 0.049 0.000 0.290 176 Y C 2.445 178.371 175.900 0.043 0.000 1.137 176 Y CA 1.402 59.511 58.100 0.015 0.000 1.163 176 Y CB -0.482 37.995 38.460 0.028 0.000 0.988 176 Y HN 0.061 nan 8.280 nan 0.000 0.518 177 V N 0.268 120.215 119.914 0.055 0.000 2.392 177 V HA -0.335 3.814 4.120 0.048 0.000 0.249 177 V C 2.625 178.701 176.094 -0.029 0.000 1.059 177 V CA 1.798 64.082 62.300 -0.027 0.000 1.051 177 V CB -1.519 30.319 31.823 0.025 0.000 0.658 177 V HN 0.520 nan 8.190 nan 0.000 0.455 178 A N -0.497 122.324 122.820 0.002 0.000 1.898 178 A HA -0.238 4.111 4.320 0.048 0.000 0.216 178 A C 2.350 179.931 177.584 -0.005 0.000 1.181 178 A CA 2.030 54.069 52.037 0.003 0.000 0.620 178 A CB -0.442 18.566 19.000 0.013 0.000 0.819 178 A HN 0.508 nan 8.150 nan 0.000 0.442 179 K N -0.269 120.119 120.400 -0.020 0.000 2.057 179 K HA -0.051 4.298 4.320 0.048 0.000 0.207 179 K C 1.869 178.499 176.600 0.050 0.000 1.049 179 K CA 1.293 57.566 56.287 -0.024 0.000 0.931 179 K CB -0.290 32.142 32.500 -0.114 0.000 0.714 179 K HN 0.493 nan 8.250 nan 0.000 0.440 180 L N 0.649 121.840 121.223 -0.053 0.000 2.056 180 L HA -0.164 4.205 4.340 0.048 0.000 0.207 180 L C 2.278 179.149 176.870 0.001 0.000 1.078 180 L CA 1.322 56.142 54.840 -0.034 0.000 0.749 180 L CB -0.413 41.553 42.059 -0.155 0.000 0.901 180 L HN 0.273 nan 8.230 nan 0.000 0.433 181 E N 0.264 120.461 120.200 -0.005 0.000 2.118 181 E HA -0.250 4.129 4.350 0.048 0.000 0.195 181 E C 2.209 178.818 176.600 0.016 0.000 0.992 181 E CA 1.232 57.637 56.400 0.009 0.000 0.804 181 E CB 0.034 29.738 29.700 0.006 0.000 0.741 181 E HN 0.379 nan 8.360 nan 0.000 0.458 182 K N 0.231 120.647 120.400 0.026 0.000 2.057 182 K HA -0.139 4.210 4.320 0.048 0.000 0.206 182 K C 2.116 178.727 176.600 0.018 0.000 1.050 182 K CA 0.616 56.919 56.287 0.028 0.000 0.935 182 K CB -0.071 32.454 32.500 0.043 0.000 0.715 182 K HN 0.026 nan 8.250 nan 0.000 0.439 183 L N 1.546 122.790 121.223 0.035 0.000 2.093 183 L HA -0.159 4.210 4.340 0.048 0.000 0.208 183 L C 1.745 178.556 176.870 -0.098 0.000 1.085 183 L CA 1.825 56.635 54.840 -0.050 0.000 0.755 183 L CB -0.467 41.515 42.059 -0.127 0.000 0.904 183 L HN 0.130 nan 8.230 nan 0.000 0.435 184 D N -0.614 119.762 120.400 -0.040 0.000 2.104 184 D HA -0.278 4.391 4.640 0.048 0.000 0.194 184 D C 2.267 178.559 176.300 -0.014 0.000 0.994 184 D CA 1.549 55.550 54.000 0.002 0.000 0.830 184 D CB -0.071 40.773 40.800 0.072 0.000 0.959 184 D HN 0.276 nan 8.370 nan 0.000 0.452 185 K N 0.367 120.759 120.400 -0.012 0.000 2.063 185 K HA -0.243 4.106 4.320 0.048 0.000 0.208 185 K C 2.133 178.697 176.600 -0.060 0.000 1.048 185 K CA 1.533 57.810 56.287 -0.016 0.000 0.928 185 K CB -0.191 32.304 32.500 -0.008 0.000 0.713 185 K HN 0.250 nan 8.250 nan 0.000 0.442 186 E N -0.002 120.144 120.200 -0.091 0.000 2.058 186 E HA -0.211 4.167 4.350 0.048 0.000 0.194 186 E C 1.789 178.256 176.600 -0.221 0.000 0.997 186 E CA 1.190 57.508 56.400 -0.135 0.000 0.801 186 E CB -0.186 29.438 29.700 -0.128 0.000 0.746 186 E HN 0.427 nan 8.360 nan 0.000 0.450 187 A N 1.223 123.852 122.820 -0.318 0.000 1.940 187 A HA -0.215 4.134 4.320 0.048 0.000 0.219 187 A C 2.020 179.358 177.584 -0.410 0.000 1.176 187 A CA 1.774 53.462 52.037 -0.582 0.000 0.631 187 A CB -0.409 17.852 19.000 -1.232 0.000 0.814 187 A HN 0.195 nan 8.150 nan 0.000 0.446 188 K N -0.310 119.997 120.400 -0.155 0.000 2.283 188 K HA 0.003 4.352 4.320 0.048 0.000 0.202 188 K C 1.547 178.164 176.600 0.028 0.000 1.048 188 K CA 1.275 57.602 56.287 0.066 0.000 0.948 188 K CB -0.029 32.533 32.500 0.103 0.000 0.742 188 K HN 0.379 nan 8.250 nan 0.000 0.458 189 S N 0.165 115.834 115.700 -0.052 0.000 2.523 189 S HA 0.055 4.554 4.470 0.048 0.000 0.217 189 S C 1.331 175.856 174.600 -0.124 0.000 0.996 189 S CA 0.055 58.222 58.200 -0.055 0.000 0.921 189 S CB 0.304 63.464 63.200 -0.066 0.000 0.829 189 S HN 0.105 nan 8.310 nan 0.000 0.495 190 K N 1.324 121.567 120.400 -0.261 0.000 2.209 190 K HA 0.058 4.407 4.320 0.048 0.000 0.204 190 K C 0.384 176.562 176.600 -0.704 0.000 1.048 190 K CA 1.400 57.343 56.287 -0.573 0.000 0.940 190 K CB -0.202 31.761 32.500 -0.896 0.000 0.729 190 K HN 0.346 nan 8.250 nan 0.000 0.451 191 F N -0.095 119.838 119.950 -0.028 0.000 2.639 191 F HA 0.193 4.748 4.527 0.047 0.000 0.302 191 F C 0.946 176.740 175.800 -0.010 0.000 1.097 191 F CA -0.373 57.621 58.000 -0.009 0.000 1.294 191 F CB 0.343 39.355 39.000 0.022 0.000 1.027 191 F HN -0.081 nan 8.300 nan 0.000 0.550 192 D N 1.017 121.459 120.400 0.069 0.000 2.221 192 D HA -0.141 4.528 4.640 0.048 0.000 0.204 192 D C 2.185 178.504 176.300 0.033 0.000 0.982 192 D CA 1.229 55.258 54.000 0.049 0.000 0.857 192 D CB -0.041 40.766 40.800 0.011 0.000 0.934 192 D HN 0.280 nan 8.370 nan 0.000 0.475 193 A N -0.222 122.606 122.820 0.014 0.000 2.275 193 A HA 0.181 4.530 4.320 0.048 0.000 0.212 193 A C 0.894 178.490 177.584 0.020 0.000 1.201 193 A CA -0.178 51.862 52.037 0.006 0.000 0.843 193 A CB -0.079 18.912 19.000 -0.017 0.000 0.873 193 A HN 0.106 nan 8.150 nan 0.000 0.492 194 I N 1.124 121.726 120.570 0.052 0.000 2.331 194 I HA 0.386 4.585 4.170 0.048 0.000 0.292 194 I C 0.828 176.972 176.117 0.044 0.000 0.998 194 I CA -0.587 60.747 61.300 0.057 0.000 1.267 194 I CB 1.580 39.647 38.000 0.111 0.000 1.386 194 I HN 0.203 nan 8.210 nan 0.000 0.476 195 A N 4.762 127.596 122.820 0.023 0.000 2.561 195 A HA -0.005 4.344 4.320 0.048 0.000 0.234 195 A C 1.250 178.842 177.584 0.013 0.000 1.055 195 A CA -0.070 51.975 52.037 0.014 0.000 0.756 195 A CB 0.197 19.200 19.000 0.004 0.000 0.986 195 A HN 0.826 nan 8.150 nan 0.000 0.505 196 E N 1.425 121.630 120.200 0.009 0.000 2.118 196 E HA -0.205 4.174 4.350 0.048 0.000 0.195 196 E C 1.628 178.224 176.600 -0.006 0.000 0.992 196 E CA 1.972 58.374 56.400 0.004 0.000 0.804 196 E CB -0.140 29.561 29.700 0.002 0.000 0.741 196 E HN 0.871 nan 8.360 nan 0.000 0.458 197 N N 0.077 118.773 118.700 -0.008 0.000 2.571 197 N HA -0.107 4.662 4.740 0.048 0.000 0.189 197 N C 0.670 176.170 175.510 -0.018 0.000 1.154 197 N CA 0.636 53.677 53.050 -0.014 0.000 0.907 197 N CB 0.106 38.585 38.487 -0.014 0.000 0.977 197 N HN 0.089 nan 8.380 nan 0.000 0.449 198 K N -0.179 120.213 120.400 -0.013 0.000 2.374 198 K HA 0.163 4.512 4.320 0.048 0.000 0.202 198 K C -0.224 176.366 176.600 -0.017 0.000 1.040 198 K CA -0.107 56.171 56.287 -0.016 0.000 1.085 198 K CB 0.792 33.287 32.500 -0.008 0.000 0.873 198 K HN 0.126 nan 8.250 nan 0.000 0.539 199 K N 1.936 122.323 120.400 -0.021 0.000 2.206 199 K HA 0.217 4.566 4.320 0.048 0.000 0.268 199 K C -1.126 175.435 176.600 -0.065 0.000 1.111 199 K CA -0.268 55.994 56.287 -0.042 0.000 0.955 199 K CB 0.386 32.862 32.500 -0.040 0.000 1.406 199 K HN -0.105 nan 8.250 nan 0.000 0.427 200 L N 3.966 125.146 121.223 -0.072 0.000 2.562 200 L HA 0.431 4.800 4.340 0.048 0.000 0.266 200 L C -1.370 175.441 176.870 -0.098 0.000 0.949 200 L CA -0.419 54.369 54.840 -0.087 0.000 0.879 200 L CB 1.473 43.489 42.059 -0.072 0.000 1.278 200 L HN 0.421 nan 8.230 nan 0.000 0.404 201 I N 5.503 125.968 120.570 -0.175 0.000 2.325 201 I HA 0.436 4.635 4.170 0.048 0.000 0.291 201 I C -0.631 175.354 176.117 -0.219 0.000 1.019 201 I CA -0.643 60.496 61.300 -0.269 0.000 1.302 201 I CB 1.483 39.102 38.000 -0.635 0.000 1.401 201 I HN 0.280 nan 8.210 nan 0.000 0.485 202 V N 5.665 125.526 119.914 -0.089 0.000 2.409 202 V HA 0.543 4.691 4.120 0.048 0.000 0.291 202 V C 0.173 176.224 176.094 -0.072 0.000 1.020 202 V CA -0.379 61.866 62.300 -0.093 0.000 0.848 202 V CB 1.583 33.357 31.823 -0.081 0.000 0.990 202 V HN 0.895 nan 8.190 nan 0.000 0.430 203 T N 0.525 115.007 114.554 -0.120 0.000 2.838 203 T HA 0.438 4.817 4.350 0.048 0.000 0.292 203 T C 0.823 175.407 174.700 -0.193 0.000 1.113 203 T CA -0.143 61.889 62.100 -0.114 0.000 1.008 203 T CB 1.879 70.683 68.868 -0.107 0.000 1.259 203 T HN 0.258 nan 8.240 nan 0.000 0.520 204 S N -0.157 115.366 115.700 -0.295 0.000 2.335 204 S HA 0.058 4.557 4.470 0.048 0.000 0.217 204 S C 0.763 174.658 174.600 -1.176 0.000 1.032 204 S CA 0.632 58.415 58.200 -0.695 0.000 0.985 204 S CB -0.412 62.394 63.200 -0.656 0.000 0.896 204 S HN 0.803 nan 8.310 nan 0.000 0.445 205 E N 0.804 120.470 120.200 -0.890 0.000 2.301 205 E HA 0.351 4.729 4.350 0.048 0.000 0.275 205 E C 0.091 176.464 176.600 -0.379 0.000 1.030 205 E CA -0.420 55.539 56.400 -0.734 0.000 0.852 205 E CB 0.878 30.451 29.700 -0.212 0.000 1.060 205 E HN 0.314 nan 8.360 nan 0.000 0.401 206 G N 3.035 111.547 108.800 -0.481 0.000 3.284 206 G HA2 -0.001 3.988 3.960 0.048 0.000 0.251 206 G HA3 -0.001 3.988 3.960 0.048 0.000 0.251 206 G C 0.631 175.387 174.900 -0.239 0.000 0.913 206 G CA -0.197 44.628 45.100 -0.458 0.000 1.947 206 G HN 0.628 nan 8.290 nan 0.000 0.635 207 C N -1.969 117.196 119.300 -0.225 0.000 2.780 207 C HA 0.478 4.967 4.460 0.048 0.000 0.287 207 C C 1.224 176.041 174.990 -0.289 0.000 1.288 207 C CA -0.750 57.921 59.018 -0.578 0.000 1.713 207 C CB -1.497 25.700 27.740 -0.904 0.000 1.955 207 C HN 0.376 nan 8.230 nan 0.000 0.613 208 F N 1.227 121.086 119.950 -0.152 0.000 2.664 208 F HA 0.287 4.845 4.527 0.050 0.000 0.303 208 F C 2.137 177.966 175.800 0.049 0.000 1.092 208 F CA -0.051 57.920 58.000 -0.049 0.000 1.305 208 F CB 0.028 38.971 39.000 -0.095 0.000 1.054 208 F HN 0.102 nan 8.300 nan 0.000 0.565 209 K N -0.363 120.099 120.400 0.103 0.000 2.074 209 K HA -0.226 4.123 4.320 0.048 0.000 0.209 209 K C 1.367 177.925 176.600 -0.069 0.000 1.048 209 K CA 1.898 58.183 56.287 -0.004 0.000 0.926 209 K CB -0.298 32.118 32.500 -0.140 0.000 0.713 209 K HN 0.341 nan 8.250 nan 0.000 0.444 210 Y N -0.605 119.654 120.300 -0.068 0.000 2.263 210 Y HA -0.158 4.422 4.550 0.051 0.000 0.292 210 Y C 2.138 177.960 175.900 -0.131 0.000 1.130 210 Y CA 0.985 59.011 58.100 -0.123 0.000 1.179 210 Y CB -0.329 38.022 38.460 -0.181 0.000 0.998 210 Y HN 0.013 nan 8.280 nan 0.000 0.532 211 F N 0.250 120.179 119.950 -0.036 0.000 2.102 211 F HA -0.251 4.304 4.527 0.047 0.000 0.298 211 F C 2.423 178.242 175.800 0.032 0.000 1.105 211 F CA 1.753 59.764 58.000 0.018 0.000 1.239 211 F CB -0.342 38.701 39.000 0.072 0.000 0.991 211 F HN -0.146 nan 8.300 nan 0.000 0.474 212 S N 0.003 115.905 115.700 0.337 0.000 2.368 212 S HA -0.240 4.259 4.470 0.048 0.000 0.225 212 S C 1.870 176.461 174.600 -0.015 0.000 1.030 212 S CA 1.606 59.914 58.200 0.180 0.000 0.999 212 S CB -0.345 62.943 63.200 0.147 0.000 0.844 212 S HN 0.285 nan 8.310 nan 0.000 0.459 213 K N 1.856 122.208 120.400 -0.079 0.000 2.025 213 K HA 0.082 4.431 4.320 0.048 0.000 0.207 213 K C 2.033 178.500 176.600 -0.222 0.000 1.049 213 K CA 1.319 57.526 56.287 -0.134 0.000 0.933 213 K CB -0.545 31.864 32.500 -0.152 0.000 0.714 213 K HN 0.233 nan 8.250 nan 0.000 0.438 214 A N -0.680 121.891 122.820 -0.415 0.000 1.929 214 A HA -0.071 4.278 4.320 0.048 0.000 0.216 214 A C 1.206 178.397 177.584 -0.654 0.000 1.176 214 A CA 1.268 52.889 52.037 -0.693 0.000 0.628 214 A CB -0.465 17.793 19.000 -1.238 0.000 0.816 214 A HN 0.448 nan 8.150 nan 0.000 0.444 215 Y N -1.398 118.759 120.300 -0.237 0.000 2.481 215 Y HA 0.421 4.999 4.550 0.047 0.000 0.247 215 Y C 1.573 177.405 175.900 -0.114 0.000 1.151 215 Y CA -0.619 57.344 58.100 -0.229 0.000 1.238 215 Y CB -0.188 37.972 38.460 -0.500 0.000 1.179 215 Y HN 0.394 nan 8.280 nan 0.000 0.524 216 G N 0.823 109.621 108.800 -0.002 0.000 2.176 216 G HA2 -0.223 3.766 3.960 0.048 0.000 0.252 216 G HA3 -0.223 3.766 3.960 0.048 0.000 0.252 216 G C -0.516 174.373 174.900 -0.018 0.000 1.024 216 G CA 0.352 45.454 45.100 0.004 0.000 0.755 216 G HN 0.146 nan 8.290 nan 0.000 0.507 217 V N 0.878 120.769 119.914 -0.039 0.000 2.349 217 V HA 0.433 4.582 4.120 0.048 0.000 0.284 217 V C -1.722 174.357 176.094 -0.025 0.000 1.014 217 V CA -1.852 60.386 62.300 -0.104 0.000 0.826 217 V CB 1.879 33.499 31.823 -0.338 0.000 1.009 217 V HN 0.123 nan 8.190 nan 0.000 0.431 218 P HA 0.241 nan 4.420 nan 0.000 0.270 218 P C -0.295 176.982 177.300 -0.037 0.000 1.223 218 P CA 0.157 63.245 63.100 -0.019 0.000 0.785 218 P CB 0.599 32.280 31.700 -0.031 0.000 0.923 219 S N -0.201 115.493 115.700 -0.010 0.000 2.599 219 S HA 0.923 5.421 4.470 0.048 0.000 0.287 219 S C -1.103 173.482 174.600 -0.024 0.000 1.105 219 S CA -0.817 57.360 58.200 -0.037 0.000 0.899 219 S CB 2.082 65.298 63.200 0.027 0.000 1.100 219 S HN 0.607 nan 8.310 nan 0.000 0.482 220 A N 0.720 123.502 122.820 -0.064 0.000 2.566 220 A HA 0.971 5.320 4.320 0.048 0.000 0.292 220 A C -1.490 176.036 177.584 -0.096 0.000 1.112 220 A CA -1.008 50.935 52.037 -0.158 0.000 0.707 220 A CB 1.049 19.930 19.000 -0.197 0.000 1.302 220 A HN 1.758 nan 8.150 nan 0.000 0.409 221 Y N -2.375 117.858 120.300 -0.112 0.000 2.705 221 Y HA 0.686 5.265 4.550 0.049 0.000 0.332 221 Y C 0.082 175.887 175.900 -0.158 0.000 1.221 221 Y CA -1.044 56.949 58.100 -0.178 0.000 1.059 221 Y CB 0.587 38.930 38.460 -0.195 0.000 1.298 221 Y HN 0.385 nan 8.280 nan 0.000 0.459 222 I N -0.337 120.233 120.570 0.001 0.000 2.364 222 I HA 0.038 4.237 4.170 0.048 0.000 0.241 222 I C -0.077 176.260 176.117 0.366 0.000 1.082 222 I CA 0.831 62.175 61.300 0.073 0.000 1.401 222 I CB 0.034 38.031 38.000 -0.004 0.000 1.126 222 I HN 0.704 nan 8.210 nan 0.000 0.429 223 W N 0.357 121.832 121.300 0.291 0.000 2.761 223 W HA 0.512 5.200 4.660 0.047 0.000 0.340 223 W C 0.743 177.197 176.519 -0.109 0.000 1.072 223 W CA -0.848 56.597 57.345 0.167 0.000 1.215 223 W CB 0.597 30.097 29.460 0.066 0.000 1.420 223 W HN -0.118 nan 8.180 nan 0.000 0.519 224 E N 1.271 121.440 120.200 -0.053 0.000 2.107 224 E HA -0.055 4.324 4.350 0.048 0.000 0.191 224 E C -0.143 176.342 176.600 -0.192 0.000 0.982 224 E CA 0.780 56.859 56.400 -0.535 0.000 0.809 224 E CB 0.355 29.928 29.700 -0.213 0.000 0.756 224 E HN 0.542 nan 8.360 nan 0.000 0.459 225 I N 0.157 120.796 120.570 0.115 0.000 2.913 225 I HA 0.180 4.379 4.170 0.048 0.000 0.302 225 I C -1.441 174.812 176.117 0.226 0.000 1.246 225 I CA -1.017 60.391 61.300 0.180 0.000 1.010 225 I CB 1.780 39.885 38.000 0.174 0.000 1.259 225 I HN -0.177 nan 8.210 nan 0.000 0.434 226 N N 3.763 122.466 118.700 0.005 0.000 2.458 226 N HA 0.316 5.085 4.740 0.048 0.000 0.258 226 N C -0.325 175.117 175.510 -0.115 0.000 1.219 226 N CA 0.471 53.464 53.050 -0.096 0.000 0.902 226 N CB 0.670 38.988 38.487 -0.281 0.000 1.076 226 N HN 0.774 nan 8.380 nan 0.000 0.455 227 T N -2.037 112.431 114.554 -0.143 0.000 2.627 227 T HA 0.292 4.671 4.350 0.048 0.000 0.294 227 T C 0.330 174.957 174.700 -0.121 0.000 1.230 227 T CA -0.624 61.432 62.100 -0.073 0.000 1.084 227 T CB 0.795 69.637 68.868 -0.042 0.000 1.693 227 T HN 0.171 nan 8.240 nan 0.000 0.465 228 E N 0.881 121.030 120.200 -0.084 0.000 2.435 228 E HA 0.045 4.424 4.350 0.048 0.000 0.195 228 E C 1.677 178.205 176.600 -0.121 0.000 1.029 228 E CA 0.806 57.156 56.400 -0.082 0.000 0.865 228 E CB 0.146 29.825 29.700 -0.035 0.000 0.833 228 E HN 0.751 nan 8.360 nan 0.000 0.510 229 E N 0.729 120.831 120.200 -0.163 0.000 2.279 229 E HA -0.048 4.331 4.350 0.048 0.000 0.199 229 E C -0.104 176.339 176.600 -0.262 0.000 0.893 229 E CA 0.250 56.557 56.400 -0.155 0.000 0.978 229 E CB -0.363 29.286 29.700 -0.085 0.000 0.964 229 E HN 0.023 nan 8.360 nan 0.000 0.486 230 E N 0.821 120.759 120.200 -0.437 0.000 2.452 230 E HA -0.112 4.267 4.350 0.048 0.000 0.155 230 E C -0.128 176.172 176.600 -0.500 0.000 1.746 230 E CA 0.632 56.488 56.400 -0.907 0.000 0.636 230 E CB -1.676 27.084 29.700 -1.567 0.000 1.069 230 E HN 0.660 nan 8.360 nan 0.000 0.335 231 G N 0.947 109.721 108.800 -0.045 0.000 2.565 231 G HA2 -0.158 3.831 3.960 0.048 0.000 0.156 231 G HA3 -0.158 3.831 3.960 0.048 0.000 0.156 231 G C 0.144 175.097 174.900 0.088 0.000 1.074 231 G CA -0.291 44.895 45.100 0.144 0.000 0.804 231 G HN 0.664 nan 8.290 nan 0.000 0.496 232 T N -1.396 113.210 114.554 0.087 0.000 2.900 232 T HA 0.519 4.898 4.350 0.048 0.000 0.307 232 T C -0.570 174.174 174.700 0.074 0.000 1.065 232 T CA -0.558 61.581 62.100 0.065 0.000 1.105 232 T CB 1.839 70.743 68.868 0.059 0.000 0.979 232 T HN -0.057 nan 8.240 nan 0.000 0.544 233 P HA -0.068 nan 4.420 nan 0.000 0.216 233 P C 1.110 178.438 177.300 0.046 0.000 1.150 233 P CA 1.036 64.164 63.100 0.046 0.000 0.837 233 P CB 0.004 31.724 31.700 0.032 0.000 0.786 234 D N -1.112 119.317 120.400 0.047 0.000 2.144 234 D HA -0.167 4.502 4.640 0.048 0.000 0.200 234 D C 2.020 178.352 176.300 0.054 0.000 0.978 234 D CA 1.156 55.182 54.000 0.044 0.000 0.833 234 D CB -0.286 40.540 40.800 0.043 0.000 0.961 234 D HN 0.141 nan 8.370 nan 0.000 0.470 235 Q N -0.422 119.428 119.800 0.084 0.000 2.084 235 Q HA -0.096 4.273 4.340 0.048 0.000 0.202 235 Q C 2.380 178.429 176.000 0.080 0.000 0.978 235 Q CA 0.998 56.867 55.803 0.110 0.000 0.844 235 Q CB 0.005 28.858 28.738 0.192 0.000 0.898 235 Q HN 0.423 nan 8.270 nan 0.000 0.426 236 I N -0.125 120.494 120.570 0.082 0.000 2.252 236 I HA -0.268 3.930 4.170 0.048 0.000 0.245 236 I C 2.576 178.706 176.117 0.022 0.000 1.102 236 I CA 0.955 62.288 61.300 0.055 0.000 1.385 236 I CB -0.276 37.762 38.000 0.062 0.000 1.064 236 I HN 0.157 nan 8.210 nan 0.000 0.414 237 S N 0.030 115.743 115.700 0.022 0.000 2.383 237 S HA -0.173 4.326 4.470 0.048 0.000 0.227 237 S C 2.236 176.831 174.600 -0.007 0.000 1.026 237 S CA 1.934 60.138 58.200 0.007 0.000 0.981 237 S CB -0.171 63.035 63.200 0.011 0.000 0.818 237 S HN 0.388 nan 8.310 nan 0.000 0.472 238 S N 1.414 117.110 115.700 -0.007 0.000 2.370 238 S HA -0.066 4.433 4.470 0.048 0.000 0.226 238 S C 1.699 176.263 174.600 -0.060 0.000 1.033 238 S CA 1.373 59.556 58.200 -0.029 0.000 1.011 238 S CB -0.584 62.601 63.200 -0.025 0.000 0.852 238 S HN 0.492 nan 8.310 nan 0.000 0.457 239 L N 1.963 123.148 121.223 -0.063 0.000 2.027 239 L HA 0.005 4.374 4.340 0.048 0.000 0.206 239 L C 1.882 178.711 176.870 -0.068 0.000 1.074 239 L CA 1.541 56.327 54.840 -0.091 0.000 0.745 239 L CB -0.695 41.312 42.059 -0.086 0.000 0.898 239 L HN 0.190 nan 8.230 nan 0.000 0.433 240 I N -0.089 120.454 120.570 -0.044 0.000 2.194 240 I HA -0.250 3.949 4.170 0.048 0.000 0.246 240 I C 2.509 178.603 176.117 -0.039 0.000 1.093 240 I CA 1.223 62.502 61.300 -0.037 0.000 1.355 240 I CB -1.264 36.723 38.000 -0.022 0.000 1.046 240 I HN 0.364 nan 8.210 nan 0.000 0.413 241 E N 0.655 120.832 120.200 -0.037 0.000 2.047 241 E HA -0.232 4.147 4.350 0.048 0.000 0.191 241 E C 2.135 178.709 176.600 -0.044 0.000 0.987 241 E CA 1.029 57.408 56.400 -0.035 0.000 0.799 241 E CB -0.299 29.383 29.700 -0.029 0.000 0.752 241 E HN 0.457 nan 8.360 nan 0.000 0.449 242 K N 0.816 121.180 120.400 -0.059 0.000 2.063 242 K HA -0.089 4.260 4.320 0.048 0.000 0.208 242 K C 2.222 178.784 176.600 -0.064 0.000 1.048 242 K CA 0.875 57.120 56.287 -0.069 0.000 0.928 242 K CB -0.169 32.271 32.500 -0.100 0.000 0.713 242 K HN 0.044 nan 8.250 nan 0.000 0.442 243 L N 0.628 121.812 121.223 -0.064 0.000 2.265 243 L HA -0.159 4.210 4.340 0.048 0.000 0.215 243 L C 2.063 178.904 176.870 -0.048 0.000 1.117 243 L CA 1.143 55.947 54.840 -0.060 0.000 0.782 243 L CB -0.194 41.828 42.059 -0.061 0.000 0.914 243 L HN 0.172 nan 8.230 nan 0.000 0.441 244 K N -0.757 119.618 120.400 -0.041 0.000 2.217 244 K HA -0.055 4.294 4.320 0.048 0.000 0.202 244 K C 1.912 178.493 176.600 -0.032 0.000 1.051 244 K CA 0.722 56.989 56.287 -0.034 0.000 0.952 244 K CB 0.147 32.630 32.500 -0.028 0.000 0.736 244 K HN 0.132 nan 8.250 nan 0.000 0.453 245 V N 0.733 120.626 119.914 -0.036 0.000 2.500 245 V HA 0.010 4.159 4.120 0.048 0.000 0.243 245 V C 0.742 176.816 176.094 -0.034 0.000 1.039 245 V CA 0.588 62.869 62.300 -0.033 0.000 1.053 245 V CB -0.057 31.745 31.823 -0.033 0.000 0.695 245 V HN 0.241 nan 8.190 nan 0.000 0.463 246 I N 0.505 121.051 120.570 -0.041 0.000 2.448 246 I HA 0.434 4.633 4.170 0.048 0.000 0.281 246 I C -0.495 175.595 176.117 -0.045 0.000 1.027 246 I CA -0.603 60.673 61.300 -0.040 0.000 1.111 246 I CB 1.148 39.122 38.000 -0.043 0.000 1.236 246 I HN -0.055 nan 8.210 nan 0.000 0.452 247 K N 9.510 129.886 120.400 -0.041 0.000 2.354 247 K HA 0.540 4.889 4.320 0.048 0.000 0.257 247 K C -2.536 174.036 176.600 -0.047 0.000 1.062 247 K CA -1.774 54.487 56.287 -0.045 0.000 0.971 247 K CB 0.844 33.321 32.500 -0.039 0.000 1.305 247 K HN 0.443 nan 8.250 nan 0.000 0.449 248 P HA 0.119 nan 4.420 nan 0.000 0.276 248 P C -0.127 177.131 177.300 -0.070 0.000 1.252 248 P CA -0.369 62.698 63.100 -0.056 0.000 0.802 248 P CB 1.392 33.058 31.700 -0.057 0.000 1.035 249 S N -0.752 114.902 115.700 -0.076 0.000 2.562 249 S HA 0.300 4.799 4.470 0.048 0.000 0.221 249 S C 0.808 175.329 174.600 -0.133 0.000 0.975 249 S CA 0.333 58.479 58.200 -0.089 0.000 0.918 249 S CB -0.203 62.947 63.200 -0.084 0.000 0.772 249 S HN 0.793 nan 8.310 nan 0.000 0.531 250 A N 0.765 123.471 122.820 -0.190 0.000 2.572 250 A HA 0.763 5.112 4.320 0.048 0.000 0.295 250 A C -1.176 176.141 177.584 -0.445 0.000 1.072 250 A CA -0.732 51.093 52.037 -0.353 0.000 0.691 250 A CB 1.062 19.728 19.000 -0.556 0.000 1.291 250 A HN 0.228 nan 8.150 nan 0.000 0.404 251 L N 0.296 121.206 121.223 -0.522 0.000 2.313 251 L HA 0.783 5.152 4.340 0.048 0.000 0.268 251 L C -1.100 175.287 176.870 -0.805 0.000 1.010 251 L CA -0.618 53.941 54.840 -0.469 0.000 0.814 251 L CB 1.638 43.560 42.059 -0.228 0.000 1.304 251 L HN 0.703 nan 8.230 nan 0.000 0.441 252 F N 0.022 119.924 119.950 -0.079 0.000 2.593 252 F HA 0.679 5.236 4.527 0.049 0.000 0.320 252 F C -0.241 175.521 175.800 -0.064 0.000 1.060 252 F CA -0.859 57.105 58.000 -0.060 0.000 0.940 252 F CB 2.134 41.067 39.000 -0.111 0.000 1.268 252 F HN -0.027 nan 8.300 nan 0.000 0.475 253 V N 1.772 121.773 119.914 0.145 0.000 2.709 253 V HA 0.495 4.644 4.120 0.048 0.000 0.308 253 V C -1.037 175.093 176.094 0.060 0.000 1.062 253 V CA -0.579 61.763 62.300 0.069 0.000 0.901 253 V CB 2.011 33.857 31.823 0.039 0.000 1.003 253 V HN 0.764 nan 8.190 nan 0.000 0.425 254 E N 2.514 122.748 120.200 0.057 0.000 2.373 254 E HA 0.250 4.629 4.350 0.048 0.000 0.263 254 E C 1.081 177.700 176.600 0.032 0.000 1.073 254 E CA 0.452 56.884 56.400 0.054 0.000 0.894 254 E CB 1.089 30.859 29.700 0.116 0.000 1.008 254 E HN 0.790 nan 8.360 nan 0.000 0.420 255 S N 0.267 115.954 115.700 -0.021 0.000 2.515 255 S HA -0.123 4.376 4.470 0.048 0.000 0.231 255 S C 1.244 175.906 174.600 0.104 0.000 0.987 255 S CA 0.811 59.017 58.200 0.011 0.000 0.936 255 S CB -0.200 63.022 63.200 0.038 0.000 0.766 255 S HN 0.415 nan 8.310 nan 0.000 0.528 256 S N 0.492 116.279 115.700 0.145 0.000 2.593 256 S HA 0.476 4.975 4.470 0.048 0.000 0.236 256 S C 0.275 174.986 174.600 0.186 0.000 0.991 256 S CA -0.106 58.195 58.200 0.168 0.000 0.963 256 S CB -0.101 63.223 63.200 0.207 0.000 0.865 256 S HN 0.703 nan 8.310 nan 0.000 0.488 257 V N -1.611 118.415 119.914 0.186 0.000 2.960 257 V HA 0.631 4.780 4.120 0.048 0.000 0.315 257 V C -0.748 175.458 176.094 0.187 0.000 1.087 257 V CA -1.122 61.321 62.300 0.238 0.000 0.982 257 V CB 1.373 33.412 31.823 0.359 0.000 1.039 257 V HN 0.091 nan 8.190 nan 0.000 0.437 258 D N 1.419 121.934 120.400 0.192 0.000 2.450 258 D HA 0.161 4.830 4.640 0.048 0.000 0.247 258 D C 1.113 177.519 176.300 0.177 0.000 1.162 258 D CA 0.307 54.395 54.000 0.146 0.000 0.879 258 D CB 1.093 41.959 40.800 0.110 0.000 1.163 258 D HN 0.613 nan 8.370 nan 0.000 0.472 259 R N 2.942 123.514 120.500 0.120 0.000 2.236 259 R HA 0.045 4.413 4.340 0.048 0.000 0.208 259 R C 1.964 178.322 176.300 0.097 0.000 1.036 259 R CA 0.353 56.513 56.100 0.101 0.000 1.001 259 R CB 0.284 30.623 30.300 0.065 0.000 0.896 259 R HN 0.425 nan 8.270 nan 0.000 0.464 260 R N 0.464 121.023 120.500 0.098 0.000 2.081 260 R HA -0.099 4.270 4.340 0.048 0.000 0.235 260 R C -0.764 175.593 176.300 0.095 0.000 1.131 260 R CA 1.368 57.515 56.100 0.079 0.000 0.960 260 R CB -1.072 29.266 30.300 0.064 0.000 0.856 260 R HN 0.173 nan 8.270 nan 0.000 0.436 261 P HA -0.147 nan 4.420 nan 0.000 0.216 261 P C 1.158 178.524 177.300 0.109 0.000 1.153 261 P CA 1.120 64.322 63.100 0.169 0.000 0.848 261 P CB 0.031 31.937 31.700 0.343 0.000 0.787 262 M N -0.418 119.234 119.600 0.086 0.000 2.229 262 M HA -0.118 4.391 4.480 0.048 0.000 0.264 262 M C 1.708 178.016 176.300 0.013 0.000 1.063 262 M CA 1.682 56.996 55.300 0.024 0.000 1.114 262 M CB -0.972 31.627 32.600 -0.001 0.000 1.387 262 M HN -0.193 nan 8.290 nan 0.000 0.420 263 E N -0.801 119.415 120.200 0.028 0.000 2.077 263 E HA -0.156 4.223 4.350 0.048 0.000 0.193 263 E C 1.955 178.563 176.600 0.013 0.000 0.989 263 E CA 1.947 58.357 56.400 0.015 0.000 0.800 263 E CB -0.641 29.072 29.700 0.022 0.000 0.746 263 E HN 0.515 nan 8.360 nan 0.000 0.452 264 T N 1.518 116.088 114.554 0.027 0.000 2.684 264 T HA -0.127 4.252 4.350 0.048 0.000 0.267 264 T C 2.209 176.916 174.700 0.011 0.000 1.036 264 T CA 1.398 63.512 62.100 0.023 0.000 1.148 264 T CB -0.354 68.536 68.868 0.038 0.000 0.863 264 T HN -0.029 nan 8.240 nan 0.000 0.436 265 V N 1.260 121.180 119.914 0.010 0.000 2.287 265 V HA -0.198 3.951 4.120 0.048 0.000 0.248 265 V C 2.723 178.803 176.094 -0.023 0.000 1.053 265 V CA 2.084 64.379 62.300 -0.009 0.000 1.027 265 V CB -0.905 30.907 31.823 -0.018 0.000 0.646 265 V HN 0.514 nan 8.190 nan 0.000 0.447 266 S N -0.805 114.879 115.700 -0.027 0.000 2.359 266 S HA -0.278 4.221 4.470 0.048 0.000 0.224 266 S C 2.182 176.766 174.600 -0.027 0.000 1.035 266 S CA 2.098 60.276 58.200 -0.037 0.000 1.018 266 S CB -0.309 62.867 63.200 -0.040 0.000 0.876 266 S HN 0.572 nan 8.310 nan 0.000 0.448 267 K N 0.174 120.564 120.400 -0.016 0.000 2.032 267 K HA -0.148 4.201 4.320 0.048 0.000 0.209 267 K C 1.456 178.049 176.600 -0.012 0.000 1.048 267 K CA 1.925 58.206 56.287 -0.011 0.000 0.927 267 K CB -0.356 32.142 32.500 -0.004 0.000 0.712 267 K HN 0.343 nan 8.250 nan 0.000 0.441 268 D N -0.276 120.117 120.400 -0.011 0.000 2.183 268 D HA -0.089 4.580 4.640 0.048 0.000 0.203 268 D C 1.945 178.234 176.300 -0.017 0.000 0.969 268 D CA 1.369 55.363 54.000 -0.010 0.000 0.842 268 D CB 0.017 40.813 40.800 -0.006 0.000 0.957 268 D HN 0.311 nan 8.370 nan 0.000 0.484 269 S N -1.042 114.644 115.700 -0.024 0.000 2.478 269 S HA 0.191 4.690 4.470 0.048 0.000 0.222 269 S C 1.907 176.488 174.600 -0.031 0.000 1.008 269 S CA 0.815 58.997 58.200 -0.031 0.000 0.928 269 S CB 0.227 63.403 63.200 -0.041 0.000 0.781 269 S HN 0.280 nan 8.310 nan 0.000 0.518 270 G N 1.128 109.910 108.800 -0.029 0.000 2.162 270 G HA2 -0.244 3.745 3.960 0.048 0.000 0.260 270 G HA3 -0.244 3.745 3.960 0.048 0.000 0.260 270 G C -0.013 174.864 174.900 -0.038 0.000 0.976 270 G CA 0.380 45.463 45.100 -0.029 0.000 0.655 270 G HN 0.613 nan 8.290 nan 0.000 0.533 271 I N 2.870 123.411 120.570 -0.049 0.000 2.331 271 I HA 0.329 4.527 4.170 0.048 0.000 0.292 271 I C -1.654 174.418 176.117 -0.075 0.000 0.998 271 I CA -2.473 58.788 61.300 -0.065 0.000 1.267 271 I CB 1.521 39.472 38.000 -0.082 0.000 1.386 271 I HN -0.105 nan 8.210 nan 0.000 0.476 272 P HA 0.185 nan 4.420 nan 0.000 0.275 272 P C -0.408 176.824 177.300 -0.114 0.000 1.228 272 P CA -0.136 62.923 63.100 -0.068 0.000 0.786 272 P CB 0.850 32.529 31.700 -0.036 0.000 0.927 273 I N 3.059 123.565 120.570 -0.106 0.000 2.436 273 I HA -0.015 4.184 4.170 0.048 0.000 0.289 273 I C 1.609 177.652 176.117 -0.123 0.000 1.083 273 I CA -0.068 61.146 61.300 -0.143 0.000 1.372 273 I CB 0.064 38.013 38.000 -0.085 0.000 1.408 273 I HN 0.423 nan 8.210 nan 0.000 0.516 274 Y N 5.722 125.805 120.300 -0.362 0.000 2.243 274 Y HA 0.015 4.593 4.550 0.048 0.000 0.293 274 Y C 1.232 177.090 175.900 -0.072 0.000 1.124 274 Y CA 0.808 58.760 58.100 -0.247 0.000 1.159 274 Y CB 0.530 38.778 38.460 -0.354 0.000 1.008 274 Y HN 0.580 nan 8.280 nan 0.000 0.527 275 S N -0.650 115.097 115.700 0.078 0.000 2.552 275 S HA 0.193 4.692 4.470 0.048 0.000 0.272 275 S C -1.515 173.240 174.600 0.258 0.000 1.150 275 S CA -0.942 57.361 58.200 0.172 0.000 0.849 275 S CB 1.076 64.445 63.200 0.282 0.000 1.113 275 S HN 0.327 nan 8.310 nan 0.000 0.458 276 E N 2.368 122.690 120.200 0.204 0.000 2.383 276 E HA 0.540 4.919 4.350 0.048 0.000 0.264 276 E C -0.214 176.464 176.600 0.130 0.000 1.050 276 E CA -0.374 56.079 56.400 0.089 0.000 0.896 276 E CB 0.508 30.181 29.700 -0.045 0.000 0.982 276 E HN 0.586 nan 8.360 nan 0.000 0.424 277 I N -1.063 119.458 120.570 -0.082 0.000 3.239 277 I HA 0.531 4.730 4.170 0.048 0.000 0.314 277 I C -1.269 174.576 176.117 -0.453 0.000 1.126 277 I CA -1.262 59.978 61.300 -0.100 0.000 0.973 277 I CB 1.531 39.590 38.000 0.099 0.000 1.252 277 I HN 0.309 nan 8.210 nan 0.000 0.463 278 F N 0.957 121.035 119.950 0.213 0.000 2.427 278 F HA 0.542 5.098 4.527 0.050 0.000 0.348 278 F C 0.940 176.870 175.800 0.217 0.000 1.125 278 F CA -0.244 57.846 58.000 0.150 0.000 0.989 278 F CB 1.994 41.032 39.000 0.064 0.000 1.165 278 F HN 0.747 nan 8.300 nan 0.000 0.442 279 T N -2.808 111.976 114.554 0.383 0.000 3.330 279 T HA 0.085 4.464 4.350 0.048 0.000 0.240 279 T C 0.908 175.980 174.700 0.620 0.000 0.988 279 T CA 0.206 62.551 62.100 0.409 0.000 1.253 279 T CB -0.105 68.918 68.868 0.259 0.000 1.163 279 T HN 0.238 nan 8.240 nan 0.000 0.382 280 D N 1.630 122.330 120.400 0.500 0.000 2.339 280 D HA 0.390 5.059 4.640 0.048 0.000 0.217 280 D C 0.201 176.624 176.300 0.205 0.000 1.050 280 D CA 0.298 54.580 54.000 0.470 0.000 0.856 280 D CB 0.720 41.814 40.800 0.490 0.000 0.922 280 D HN 0.400 nan 8.370 nan 0.000 0.518 281 S N -0.166 115.662 115.700 0.213 0.000 2.537 281 S HA 0.470 4.969 4.470 0.048 0.000 0.270 281 S C -0.473 174.206 174.600 0.133 0.000 1.142 281 S CA -0.989 57.276 58.200 0.109 0.000 0.870 281 S CB 0.875 64.140 63.200 0.107 0.000 1.112 281 S HN 0.130 nan 8.310 nan 0.000 0.466 282 I N 2.113 122.673 120.570 -0.018 0.000 3.269 282 I HA 0.725 4.924 4.170 0.048 0.000 0.287 282 I C 0.558 176.498 176.117 -0.295 0.000 1.152 282 I CA -0.827 60.360 61.300 -0.188 0.000 1.263 282 I CB 0.244 38.146 38.000 -0.164 0.000 1.439 282 I HN 0.690 nan 8.210 nan 0.000 0.637 283 A N 2.799 125.189 122.820 -0.717 0.000 2.366 283 A HA 0.282 4.631 4.320 0.048 0.000 0.249 283 A C 0.118 177.567 177.584 -0.225 0.000 1.084 283 A CA -0.682 51.050 52.037 -0.509 0.000 0.794 283 A CB 0.099 18.616 19.000 -0.804 0.000 1.034 283 A HN 0.824 nan 8.150 nan 0.000 0.491 284 K N 1.164 121.499 120.400 -0.108 0.000 2.469 284 K HA 0.110 4.459 4.320 0.048 0.000 0.274 284 K C 0.029 176.576 176.600 -0.089 0.000 0.983 284 K CA -0.220 56.022 56.287 -0.075 0.000 0.974 284 K CB 0.407 32.887 32.500 -0.033 0.000 0.913 284 K HN 0.584 nan 8.250 nan 0.000 0.493 285 K N 0.916 121.275 120.400 -0.068 0.000 2.484 285 K HA -0.047 4.302 4.320 0.048 0.000 0.280 285 K C 0.778 177.349 176.600 -0.047 0.000 1.013 285 K CA 1.216 57.466 56.287 -0.060 0.000 1.029 285 K CB -0.140 32.333 32.500 -0.044 0.000 0.902 285 K HN 0.898 nan 8.250 nan 0.000 0.481 286 G N 2.763 111.536 108.800 -0.046 0.000 2.217 286 G HA2 -0.199 3.790 3.960 0.048 0.000 0.246 286 G HA3 -0.199 3.790 3.960 0.048 0.000 0.246 286 G C -0.268 174.613 174.900 -0.032 0.000 0.990 286 G CA 0.068 45.150 45.100 -0.029 0.000 0.627 286 G HN 0.536 nan 8.290 nan 0.000 0.522 287 K N 0.983 121.346 120.400 -0.061 0.000 2.098 287 K HA 0.569 4.918 4.320 0.048 0.000 0.258 287 K C -2.541 173.987 176.600 -0.121 0.000 0.973 287 K CA -2.324 53.920 56.287 -0.072 0.000 0.898 287 K CB 0.997 33.447 32.500 -0.084 0.000 1.057 287 K HN 0.019 nan 8.250 nan 0.000 0.447 288 P HA 0.040 nan 4.420 nan 0.000 0.265 288 P C 0.475 177.557 177.300 -0.363 0.000 1.193 288 P CA 0.673 63.718 63.100 -0.091 0.000 0.765 288 P CB 0.360 32.129 31.700 0.115 0.000 0.823 289 G N 2.577 111.209 108.800 -0.280 0.000 2.141 289 G HA2 -0.190 3.799 3.960 0.048 0.000 0.231 289 G HA3 -0.190 3.799 3.960 0.048 0.000 0.231 289 G C 0.276 174.814 174.900 -0.604 0.000 0.984 289 G CA 0.174 44.923 45.100 -0.585 0.000 0.660 289 G HN 0.658 nan 8.290 nan 0.000 0.525 290 D N 0.722 120.921 120.400 -0.335 0.000 2.663 290 D HA 0.392 5.061 4.640 0.048 0.000 0.243 290 D C 0.736 176.956 176.300 -0.134 0.000 1.218 290 D CA 0.607 54.456 54.000 -0.251 0.000 0.846 290 D CB -0.540 40.160 40.800 -0.167 0.000 1.014 290 D HN 1.052 nan 8.370 nan 0.000 0.476 291 S N -2.012 113.625 115.700 -0.105 0.000 2.615 291 S HA 0.219 4.718 4.470 0.048 0.000 0.269 291 S C 0.252 174.898 174.600 0.077 0.000 1.161 291 S CA -0.936 57.275 58.200 0.018 0.000 0.817 291 S CB 0.611 63.867 63.200 0.093 0.000 1.131 291 S HN -0.039 nan 8.310 nan 0.000 0.467 292 Y N 1.182 121.513 120.300 0.051 0.000 2.145 292 Y HA -0.132 4.448 4.550 0.051 0.000 0.286 292 Y C 2.112 178.091 175.900 0.132 0.000 1.145 292 Y CA 2.183 60.332 58.100 0.082 0.000 1.148 292 Y CB -0.776 37.757 38.460 0.120 0.000 0.981 292 Y HN 0.858 nan 8.280 nan 0.000 0.507 293 Y N 0.402 120.695 120.300 -0.012 0.000 2.128 293 Y HA -0.223 4.355 4.550 0.048 0.000 0.284 293 Y C 2.513 178.359 175.900 -0.090 0.000 1.154 293 Y CA 2.151 60.178 58.100 -0.121 0.000 1.149 293 Y CB -0.868 37.633 38.460 0.067 0.000 0.976 293 Y HN 0.164 nan 8.280 nan 0.000 0.505 294 A N 1.204 124.098 122.820 0.124 0.000 1.902 294 A HA -0.234 4.115 4.320 0.048 0.000 0.217 294 A C 2.387 179.957 177.584 -0.024 0.000 1.181 294 A CA 2.112 54.184 52.037 0.057 0.000 0.623 294 A CB -1.082 17.964 19.000 0.076 0.000 0.818 294 A HN 0.754 nan 8.150 nan 0.000 0.443 295 M N -2.282 117.262 119.600 -0.092 0.000 2.229 295 M HA -0.056 4.453 4.480 0.048 0.000 0.264 295 M C 1.764 178.148 176.300 0.139 0.000 1.063 295 M CA 1.800 57.088 55.300 -0.020 0.000 1.114 295 M CB -0.389 32.159 32.600 -0.087 0.000 1.387 295 M HN 0.191 nan 8.290 nan 0.000 0.420 296 M N 0.906 120.450 119.600 -0.094 0.000 2.236 296 M HA -0.003 4.506 4.480 0.048 0.000 0.266 296 M C 2.154 178.396 176.300 -0.096 0.000 1.070 296 M CA 1.452 56.688 55.300 -0.108 0.000 1.137 296 M CB -1.035 31.350 32.600 -0.359 0.000 1.378 296 M HN 0.335 nan 8.290 nan 0.000 0.426 297 K N 0.482 120.750 120.400 -0.219 0.000 2.057 297 K HA -0.184 4.165 4.320 0.048 0.000 0.207 297 K C 1.945 178.573 176.600 0.047 0.000 1.049 297 K CA 1.307 57.497 56.287 -0.161 0.000 0.931 297 K CB -0.750 31.605 32.500 -0.243 0.000 0.714 297 K HN 0.452 nan 8.250 nan 0.000 0.440 298 W N 1.821 123.113 121.300 -0.012 0.000 2.333 298 W HA -0.259 4.430 4.660 0.048 0.000 0.316 298 W C 1.249 177.824 176.519 0.093 0.000 1.215 298 W CA 2.072 59.474 57.345 0.095 0.000 1.278 298 W CB -0.732 28.868 29.460 0.232 0.000 1.154 298 W HN 0.182 nan 8.180 nan 0.000 0.486 299 N N 0.909 119.837 118.700 0.379 0.000 2.069 299 N HA -0.214 4.555 4.740 0.048 0.000 0.191 299 N C 1.975 177.510 175.510 0.041 0.000 1.031 299 N CA 2.284 55.451 53.050 0.196 0.000 0.852 299 N CB -1.173 37.449 38.487 0.226 0.000 1.018 299 N HN 0.272 nan 8.380 nan 0.000 0.423 300 L N 0.838 122.098 121.223 0.063 0.000 2.017 300 L HA -0.187 4.182 4.340 0.048 0.000 0.208 300 L C 1.761 178.561 176.870 -0.117 0.000 1.073 300 L CA 1.216 56.064 54.840 0.013 0.000 0.745 300 L CB -0.439 41.568 42.059 -0.087 0.000 0.894 300 L HN 0.067 nan 8.230 nan 0.000 0.432 301 D N -0.107 120.209 120.400 -0.139 0.000 2.084 301 D HA -0.148 4.521 4.640 0.048 0.000 0.194 301 D C 2.262 178.457 176.300 -0.176 0.000 0.990 301 D CA 1.072 54.968 54.000 -0.174 0.000 0.826 301 D CB -0.102 40.589 40.800 -0.180 0.000 0.971 301 D HN 0.092 nan 8.370 nan 0.000 0.453 302 K N 0.468 120.716 120.400 -0.253 0.000 2.097 302 K HA 0.018 4.367 4.320 0.048 0.000 0.205 302 K C 2.386 178.987 176.600 0.003 0.000 1.050 302 K CA 0.316 56.524 56.287 -0.132 0.000 0.938 302 K CB -0.394 31.929 32.500 -0.295 0.000 0.718 302 K HN 0.279 nan 8.250 nan 0.000 0.442 303 I N 1.405 121.866 120.570 -0.181 0.000 2.202 303 I HA -0.262 3.937 4.170 0.048 0.000 0.242 303 I C 2.451 178.616 176.117 0.080 0.000 1.091 303 I CA 1.382 62.493 61.300 -0.314 0.000 1.368 303 I CB -0.393 37.337 38.000 -0.450 0.000 1.058 303 I HN 0.131 nan 8.210 nan 0.000 0.410 304 S N 0.444 116.201 115.700 0.095 0.000 2.383 304 S HA -0.181 4.318 4.470 0.048 0.000 0.227 304 S C 1.781 176.351 174.600 -0.050 0.000 1.026 304 S CA 1.074 59.289 58.200 0.025 0.000 0.981 304 S CB -0.521 62.438 63.200 -0.402 0.000 0.818 304 S HN 0.474 nan 8.310 nan 0.000 0.472 305 E N 1.471 121.608 120.200 -0.104 0.000 2.072 305 E HA 0.003 4.382 4.350 0.048 0.000 0.191 305 E C 2.351 178.709 176.600 -0.403 0.000 0.985 305 E CA 0.869 57.175 56.400 -0.156 0.000 0.801 305 E CB -0.649 29.021 29.700 -0.050 0.000 0.750 305 E HN 0.700 nan 8.360 nan 0.000 0.452 306 G N 1.135 109.559 108.800 -0.626 0.000 2.402 306 G HA2 -0.212 3.777 3.960 0.048 0.000 0.216 306 G HA3 -0.212 3.777 3.960 0.048 0.000 0.216 306 G C 1.548 176.207 174.900 -0.401 0.000 1.162 306 G CA 0.363 44.783 45.100 -1.133 0.000 0.777 306 G HN 0.083 nan 8.290 nan 0.000 0.539 307 L N 0.643 121.821 121.223 -0.075 0.000 2.291 307 L HA 0.074 4.443 4.340 0.048 0.000 0.214 307 L C 3.120 179.966 176.870 -0.040 0.000 1.120 307 L CA 0.668 55.503 54.840 -0.009 0.000 0.799 307 L CB -0.174 41.942 42.059 0.094 0.000 0.925 307 L HN 0.303 nan 8.230 nan 0.000 0.446 308 A N -0.914 121.868 122.820 -0.064 0.000 2.206 308 A HA 0.004 4.353 4.320 0.048 0.000 0.211 308 A C 1.243 178.787 177.584 -0.066 0.000 1.158 308 A CA 0.419 52.426 52.037 -0.049 0.000 0.761 308 A CB -0.108 18.863 19.000 -0.049 0.000 0.801 308 A HN 0.066 nan 8.150 nan 0.000 0.473 309 K N 0.000 120.336 120.400 -0.107 0.000 2.780 309 K HA 0.000 4.349 4.320 0.048 0.000 0.191 309 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 309 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543