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 2bcs_1_A DATA FIRST_RESID 252 DATA SEQUENCE HNLHITEKLE VLAKAYSVQG DKWRALGYAK AINALKSFHK PVTSYQEACS DATA SEQUENCE IPGIGKRMAE KIIEILESGH LRKLDHISES VPVLELFSNI WGAGTKTAQM DATA SEQUENCE WYQQGFRSLE DIRSQASLTT QQAIGLKHYS DFLERMPREE ATEIEQTVQK DATA SEQUENCE AAQAFNSGLL CVACGSYRRG KATCGDVDVL ITHPDGRSHR GIFSRLLDSL DATA SEQUENCE RQEGFLTDDL VSQEENGQQQ KYLGVCRLPG PGRRHRRLDI IVVPYSEFAC DATA SEQUENCE ALLYFTGSAH FNRSMRALAK TKGMSLSEHA LSTAVVRNTH GCKVGPGRVL DATA SEQUENCE PTPTEKDVFR LLGLPYREPA ERDW 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 252 H HA 0.000 nan 4.556 nan 0.000 0.296 252 H C 0.000 175.315 175.328 -0.021 0.000 0.993 252 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 252 H CB 0.000 29.747 29.762 -0.024 0.000 1.292 253 N N 0.324 118.774 118.700 -0.417 0.000 2.261 253 N HA 0.082 4.823 4.740 0.001 0.000 0.241 253 N C 0.577 175.964 175.510 -0.206 0.000 1.374 253 N CA 0.399 53.395 53.050 -0.091 0.000 0.802 253 N CB 1.726 40.322 38.487 0.182 0.000 1.339 253 N HN 0.118 nan 8.380 nan 0.000 0.498 254 L N 2.155 123.012 121.223 -0.610 0.000 2.151 254 L HA -0.298 4.043 4.340 0.001 0.000 0.215 254 L C 2.558 179.370 176.870 -0.096 0.000 1.084 254 L CA 2.696 57.366 54.840 -0.282 0.000 0.764 254 L CB -1.050 40.831 42.059 -0.296 0.000 0.891 254 L HN 0.523 nan 8.230 nan 0.000 0.435 255 H N -1.439 117.573 119.070 -0.096 0.000 2.457 255 H HA -0.082 4.474 4.556 0.001 0.000 0.297 255 H C 2.047 177.371 175.328 -0.007 0.000 1.092 255 H CA 2.281 58.305 56.048 -0.040 0.000 1.309 255 H CB -0.631 29.108 29.762 -0.038 0.000 1.382 255 H HN 0.568 nan 8.280 nan 0.000 0.535 256 I N -0.025 120.548 120.570 0.005 0.000 3.039 256 I HA -0.086 4.084 4.170 0.001 0.000 0.270 256 I C 2.969 179.123 176.117 0.061 0.000 1.150 256 I CA 1.189 62.510 61.300 0.035 0.000 1.448 256 I CB 0.022 38.043 38.000 0.036 0.000 1.197 256 I HN 0.602 nan 8.210 nan 0.000 0.450 257 T N -0.453 114.151 114.554 0.082 0.000 2.788 257 T HA -0.216 4.135 4.350 0.001 0.000 0.268 257 T C 1.649 176.403 174.700 0.089 0.000 1.044 257 T CA 1.522 63.687 62.100 0.109 0.000 1.139 257 T CB -0.577 68.398 68.868 0.178 0.000 0.867 257 T HN 0.580 nan 8.240 nan 0.000 0.454 258 E N 1.526 121.766 120.200 0.067 0.000 2.153 258 E HA -0.184 4.167 4.350 0.001 0.000 0.194 258 E C 2.205 178.831 176.600 0.044 0.000 0.988 258 E CA 0.958 57.388 56.400 0.049 0.000 0.811 258 E CB -0.287 29.430 29.700 0.028 0.000 0.746 258 E HN 0.486 nan 8.360 nan 0.000 0.466 259 K N 0.425 120.854 120.400 0.048 0.000 2.116 259 K HA 0.034 4.354 4.320 0.001 0.000 0.203 259 K C 2.268 178.909 176.600 0.068 0.000 1.052 259 K CA 0.853 57.168 56.287 0.047 0.000 0.952 259 K CB 0.009 32.539 32.500 0.049 0.000 0.729 259 K HN 0.186 nan 8.250 nan 0.000 0.446 260 L N 0.939 122.225 121.223 0.106 0.000 2.056 260 L HA -0.156 4.184 4.340 0.001 0.000 0.207 260 L C 2.126 179.076 176.870 0.134 0.000 1.078 260 L CA 1.284 56.230 54.840 0.177 0.000 0.749 260 L CB -0.384 41.807 42.059 0.220 0.000 0.901 260 L HN 0.195 nan 8.230 nan 0.000 0.433 261 E N -0.172 120.086 120.200 0.096 0.000 2.130 261 E HA -0.212 4.138 4.350 0.001 0.000 0.196 261 E C 2.244 178.855 176.600 0.019 0.000 0.998 261 E CA 1.397 57.837 56.400 0.066 0.000 0.806 261 E CB -0.111 29.623 29.700 0.057 0.000 0.738 261 E HN 0.281 nan 8.360 nan 0.000 0.459 262 V N 1.083 121.000 119.914 0.004 0.000 2.295 262 V HA -0.242 3.878 4.120 0.001 0.000 0.246 262 V C 2.228 178.262 176.094 -0.099 0.000 1.049 262 V CA 1.346 63.624 62.300 -0.036 0.000 1.024 262 V CB -0.368 31.438 31.823 -0.029 0.000 0.648 262 V HN 0.229 nan 8.190 nan 0.000 0.447 263 L N 0.632 121.788 121.223 -0.112 0.000 2.056 263 L HA -0.011 4.330 4.340 0.001 0.000 0.207 263 L C 2.468 179.136 176.870 -0.337 0.000 1.078 263 L CA 2.200 56.877 54.840 -0.272 0.000 0.749 263 L CB -1.036 40.903 42.059 -0.201 0.000 0.901 263 L HN 0.239 nan 8.230 nan 0.000 0.433 264 A N -0.931 121.792 122.820 -0.162 0.000 1.902 264 A HA -0.248 4.072 4.320 0.001 0.000 0.217 264 A C 2.353 179.921 177.584 -0.027 0.000 1.181 264 A CA 1.879 53.887 52.037 -0.049 0.000 0.623 264 A CB -0.511 18.551 19.000 0.102 0.000 0.818 264 A HN 0.354 nan 8.150 nan 0.000 0.443 265 K N -0.015 120.354 120.400 -0.051 0.000 2.148 265 K HA 0.085 4.406 4.320 0.001 0.000 0.204 265 K C 1.978 178.523 176.600 -0.093 0.000 1.050 265 K CA 1.299 57.559 56.287 -0.046 0.000 0.942 265 K CB -0.459 32.021 32.500 -0.034 0.000 0.724 265 K HN 0.362 nan 8.250 nan 0.000 0.446 266 A N -0.521 122.185 122.820 -0.190 0.000 1.898 266 A HA -0.142 4.179 4.320 0.001 0.000 0.216 266 A C 1.895 179.333 177.584 -0.243 0.000 1.181 266 A CA 1.400 53.277 52.037 -0.266 0.000 0.620 266 A CB -0.828 17.923 19.000 -0.415 0.000 0.819 266 A HN 0.348 nan 8.150 nan 0.000 0.442 267 Y N -0.060 120.156 120.300 -0.139 0.000 2.242 267 Y HA -0.114 4.434 4.550 -0.003 0.000 0.291 267 Y C 3.142 178.984 175.900 -0.097 0.000 1.137 267 Y CA 0.925 58.952 58.100 -0.123 0.000 1.181 267 Y CB -0.831 37.535 38.460 -0.156 0.000 0.989 267 Y HN 0.348 nan 8.280 nan 0.000 0.527 268 S N -0.048 115.688 115.700 0.061 0.000 2.353 268 S HA -0.170 4.300 4.470 0.001 0.000 0.222 268 S C 2.267 176.853 174.600 -0.024 0.000 1.035 268 S CA 1.837 60.040 58.200 0.005 0.000 1.025 268 S CB -0.880 62.321 63.200 0.002 0.000 0.902 268 S HN 0.322 nan 8.310 nan 0.000 0.440 269 V N -0.037 119.858 119.914 -0.031 0.000 2.720 269 V HA -0.052 4.069 4.120 0.001 0.000 0.256 269 V C 1.843 177.910 176.094 -0.046 0.000 1.082 269 V CA 1.782 64.060 62.300 -0.036 0.000 1.101 269 V CB -1.049 30.750 31.823 -0.040 0.000 0.693 269 V HN 0.516 nan 8.190 nan 0.000 0.479 270 Q N 0.778 120.552 119.800 -0.043 0.000 2.403 270 Q HA 0.332 4.673 4.340 0.001 0.000 0.203 270 Q C 1.714 177.697 176.000 -0.028 0.000 0.932 270 Q CA 0.557 56.336 55.803 -0.040 0.000 0.945 270 Q CB 0.488 29.209 28.738 -0.029 0.000 1.045 270 Q HN 0.924 nan 8.270 nan 0.000 0.511 271 G N 1.545 110.321 108.800 -0.039 0.000 2.157 271 G HA2 -0.226 3.734 3.960 0.001 0.000 0.248 271 G HA3 -0.226 3.734 3.960 0.001 0.000 0.248 271 G C -0.014 174.837 174.900 -0.081 0.000 0.979 271 G CA 0.177 45.235 45.100 -0.070 0.000 0.650 271 G HN 0.357 nan 8.290 nan 0.000 0.529 272 D N 0.853 121.236 120.400 -0.029 0.000 2.845 272 D HA 0.211 4.851 4.640 0.001 0.000 0.235 272 D C 1.666 177.911 176.300 -0.091 0.000 1.158 272 D CA 0.052 54.031 54.000 -0.035 0.000 0.990 272 D CB -0.079 40.742 40.800 0.034 0.000 1.094 272 D HN 0.522 nan 8.370 nan 0.000 0.486 273 K N 0.786 121.040 120.400 -0.243 0.000 2.052 273 K HA -0.214 4.107 4.320 0.001 0.000 0.215 273 K C 1.470 177.896 176.600 -0.290 0.000 1.053 273 K CA 1.627 57.671 56.287 -0.405 0.000 0.934 273 K CB -0.082 31.943 32.500 -0.791 0.000 0.717 273 K HN 0.382 nan 8.250 nan 0.000 0.450 274 W N 0.355 121.659 121.300 0.007 0.000 2.409 274 W HA -0.020 4.642 4.660 0.004 0.000 0.299 274 W C 2.598 179.122 176.519 0.007 0.000 1.203 274 W CA 0.444 57.793 57.345 0.006 0.000 1.298 274 W CB -0.144 29.313 29.460 -0.006 0.000 1.127 274 W HN 0.158 nan 8.180 nan 0.000 0.528 275 R N 1.133 121.734 120.500 0.169 0.000 2.081 275 R HA -0.158 4.182 4.340 0.001 0.000 0.235 275 R C 2.274 178.663 176.300 0.149 0.000 1.131 275 R CA 1.848 57.980 56.100 0.053 0.000 0.960 275 R CB -0.621 29.524 30.300 -0.259 0.000 0.856 275 R HN 0.115 nan 8.270 nan 0.000 0.436 276 A N 1.150 124.028 122.820 0.098 0.000 1.940 276 A HA -0.172 4.149 4.320 0.001 0.000 0.219 276 A C 2.042 179.750 177.584 0.207 0.000 1.176 276 A CA 1.310 53.440 52.037 0.156 0.000 0.631 276 A CB -0.597 18.458 19.000 0.092 0.000 0.814 276 A HN 0.407 nan 8.150 nan 0.000 0.446 277 L N 0.134 121.476 121.223 0.199 0.000 2.083 277 L HA -0.005 4.335 4.340 0.001 0.000 0.209 277 L C 2.363 179.363 176.870 0.217 0.000 1.083 277 L CA 2.163 57.139 54.840 0.225 0.000 0.752 277 L CB -1.122 41.125 42.059 0.313 0.000 0.899 277 L HN 0.303 nan 8.230 nan 0.000 0.433 278 G N -1.312 107.617 108.800 0.215 0.000 2.480 278 G HA2 -0.350 3.610 3.960 0.001 0.000 0.216 278 G HA3 -0.350 3.610 3.960 0.001 0.000 0.216 278 G C 1.412 176.375 174.900 0.105 0.000 1.200 278 G CA 1.210 46.388 45.100 0.130 0.000 0.782 278 G HN 0.461 nan 8.290 nan 0.000 0.554 279 Y N 1.346 121.686 120.300 0.066 0.000 2.224 279 Y HA 0.026 4.577 4.550 0.002 0.000 0.289 279 Y C 3.167 179.105 175.900 0.063 0.000 1.146 279 Y CA 0.802 58.945 58.100 0.072 0.000 1.182 279 Y CB -0.531 37.997 38.460 0.113 0.000 0.983 279 Y HN 0.269 nan 8.280 nan 0.000 0.524 280 A N -0.013 122.949 122.820 0.236 0.000 1.978 280 A HA -0.223 4.098 4.320 0.001 0.000 0.220 280 A C 2.140 179.779 177.584 0.092 0.000 1.170 280 A CA 1.901 54.029 52.037 0.151 0.000 0.636 280 A CB -0.444 18.651 19.000 0.159 0.000 0.810 280 A HN 0.444 nan 8.150 nan 0.000 0.448 281 K N -0.865 119.594 120.400 0.099 0.000 2.211 281 K HA 0.198 4.518 4.320 0.001 0.000 0.201 281 K C 2.271 178.869 176.600 -0.004 0.000 1.052 281 K CA 0.719 57.043 56.287 0.063 0.000 0.973 281 K CB -0.124 32.440 32.500 0.107 0.000 0.766 281 K HN 0.405 nan 8.250 nan 0.000 0.466 282 A N 1.535 124.346 122.820 -0.015 0.000 1.897 282 A HA -0.074 4.246 4.320 0.001 0.000 0.215 282 A C 2.062 179.623 177.584 -0.037 0.000 1.181 282 A CA 1.021 53.024 52.037 -0.056 0.000 0.620 282 A CB -0.494 18.435 19.000 -0.117 0.000 0.821 282 A HN 0.123 nan 8.150 nan 0.000 0.443 283 I N 0.183 120.756 120.570 0.006 0.000 2.286 283 I HA -0.252 3.918 4.170 0.001 0.000 0.248 283 I C 2.475 178.567 176.117 -0.042 0.000 1.115 283 I CA 1.325 62.636 61.300 0.018 0.000 1.392 283 I CB -0.405 37.636 38.000 0.068 0.000 1.065 283 I HN 0.429 nan 8.210 nan 0.000 0.418 284 N N 1.439 120.098 118.700 -0.069 0.000 2.142 284 N HA -0.137 4.604 4.740 0.001 0.000 0.186 284 N C 1.921 177.332 175.510 -0.165 0.000 1.023 284 N CA 1.667 54.633 53.050 -0.140 0.000 0.852 284 N CB 0.055 38.423 38.487 -0.197 0.000 0.998 284 N HN 0.328 nan 8.380 nan 0.000 0.424 285 A N 1.696 124.437 122.820 -0.132 0.000 1.877 285 A HA -0.079 4.241 4.320 0.001 0.000 0.216 285 A C 2.548 180.049 177.584 -0.139 0.000 1.186 285 A CA 0.983 52.938 52.037 -0.137 0.000 0.620 285 A CB -0.800 18.136 19.000 -0.105 0.000 0.822 285 A HN 0.325 nan 8.150 nan 0.000 0.443 286 L N -0.508 120.651 121.223 -0.107 0.000 1.970 286 L HA -0.232 4.108 4.340 0.001 0.000 0.212 286 L C 3.168 179.952 176.870 -0.144 0.000 1.071 286 L CA 2.117 56.910 54.840 -0.079 0.000 0.751 286 L CB -0.833 41.221 42.059 -0.008 0.000 0.889 286 L HN 0.490 nan 8.230 nan 0.000 0.432 287 K N 0.130 120.365 120.400 -0.276 0.000 2.293 287 K HA -0.193 4.127 4.320 0.001 0.000 0.204 287 K C 1.891 178.175 176.600 -0.528 0.000 1.045 287 K CA 1.936 57.764 56.287 -0.765 0.000 0.933 287 K CB -1.132 31.028 32.500 -0.566 0.000 0.736 287 K HN 0.660 nan 8.250 nan 0.000 0.463 288 S N -2.669 112.857 115.700 -0.290 0.000 2.554 288 S HA 0.465 4.936 4.470 0.001 0.000 0.226 288 S C 0.579 175.088 174.600 -0.151 0.000 0.980 288 S CA -0.159 57.917 58.200 -0.207 0.000 0.939 288 S CB -0.872 62.203 63.200 -0.209 0.000 0.832 288 S HN 0.748 nan 8.310 nan 0.000 0.486 289 F N 2.921 122.775 119.950 -0.160 0.000 2.421 289 F HA 0.607 5.134 4.527 0.001 0.000 0.358 289 F C 1.593 177.272 175.800 -0.202 0.000 1.115 289 F CA -0.968 56.903 58.000 -0.214 0.000 1.160 289 F CB -0.863 37.996 39.000 -0.235 0.000 1.123 289 F HN 0.620 nan 8.300 nan 0.000 0.508 290 H N 1.972 121.032 119.070 -0.018 0.000 2.260 290 H HA 0.067 4.623 4.556 0.001 0.000 0.288 290 H C 0.937 176.274 175.328 0.015 0.000 1.094 290 H CA 2.377 58.423 56.048 -0.003 0.000 1.197 290 H CB -0.852 28.904 29.762 -0.010 0.000 1.346 290 H HN 0.862 nan 8.280 nan 0.000 0.486 291 K N 1.749 122.147 120.400 -0.004 0.000 2.095 291 K HA 0.490 4.811 4.320 0.001 0.000 0.252 291 K C -2.677 173.897 176.600 -0.043 0.000 0.977 291 K CA -1.896 54.453 56.287 0.103 0.000 0.900 291 K CB -0.046 32.615 32.500 0.268 0.000 1.060 291 K HN 0.320 nan 8.250 nan 0.000 0.449 292 P HA 0.333 nan 4.420 nan 0.000 0.272 292 P C -0.382 176.908 177.300 -0.017 0.000 1.223 292 P CA -0.273 62.824 63.100 -0.006 0.000 0.784 292 P CB 0.659 32.359 31.700 0.001 0.000 0.923 293 V N 1.575 121.478 119.914 -0.018 0.000 2.649 293 V HA 0.377 4.497 4.120 0.001 0.000 0.292 293 V C 1.163 177.258 176.094 0.001 0.000 1.055 293 V CA 0.882 63.172 62.300 -0.017 0.000 1.023 293 V CB 0.595 32.406 31.823 -0.020 0.000 0.992 293 V HN 0.733 nan 8.190 nan 0.000 0.480 294 T N -0.737 113.822 114.554 0.008 0.000 3.051 294 T HA 0.327 4.677 4.350 0.001 0.000 0.254 294 T C 0.812 175.532 174.700 0.033 0.000 0.916 294 T CA 0.714 62.826 62.100 0.019 0.000 0.894 294 T CB 0.061 68.940 68.868 0.019 0.000 1.251 294 T HN 1.229 nan 8.240 nan 0.000 0.517 295 S N -0.641 115.080 115.700 0.034 0.000 2.607 295 S HA 0.570 5.041 4.470 0.001 0.000 0.303 295 S C 0.300 174.952 174.600 0.086 0.000 1.086 295 S CA -0.716 57.522 58.200 0.063 0.000 0.995 295 S CB 1.478 64.709 63.200 0.051 0.000 1.084 295 S HN 0.257 nan 8.310 nan 0.000 0.507 296 Y N 2.861 123.157 120.300 -0.008 0.000 2.114 296 Y HA -0.072 4.478 4.550 0.000 0.000 0.284 296 Y C 2.820 178.712 175.900 -0.013 0.000 1.143 296 Y CA 3.120 61.213 58.100 -0.010 0.000 1.135 296 Y CB -1.045 37.410 38.460 -0.009 0.000 0.980 296 Y HN 0.805 nan 8.280 nan 0.000 0.499 297 Q N 0.820 120.618 119.800 -0.003 0.000 2.124 297 Q HA -0.243 4.097 4.340 0.001 0.000 0.202 297 Q C 2.189 178.123 176.000 -0.111 0.000 0.977 297 Q CA 1.882 57.627 55.803 -0.097 0.000 0.850 297 Q CB -1.120 27.624 28.738 0.010 0.000 0.901 297 Q HN 0.783 nan 8.270 nan 0.000 0.429 298 E N -0.555 119.610 120.200 -0.058 0.000 2.160 298 E HA -0.102 4.249 4.350 0.001 0.000 0.195 298 E C 2.045 178.590 176.600 -0.092 0.000 0.991 298 E CA 0.928 57.296 56.400 -0.053 0.000 0.810 298 E CB -0.198 29.488 29.700 -0.023 0.000 0.742 298 E HN 0.700 nan 8.360 nan 0.000 0.466 299 A N 0.515 123.255 122.820 -0.133 0.000 1.823 299 A HA -0.162 4.159 4.320 0.001 0.000 0.214 299 A C 2.512 179.984 177.584 -0.187 0.000 1.225 299 A CA 1.131 53.075 52.037 -0.155 0.000 0.604 299 A CB -1.113 17.783 19.000 -0.173 0.000 0.878 299 A HN 0.529 nan 8.150 nan 0.000 0.450 300 C N 0.718 119.845 119.300 -0.289 0.000 2.366 300 C HA -0.237 4.223 4.460 0.001 0.000 0.271 300 C C 3.289 178.186 174.990 -0.155 0.000 1.152 300 C CA 1.904 60.771 59.018 -0.251 0.000 1.809 300 C CB -1.839 25.703 27.740 -0.330 0.000 2.107 300 C HN 0.806 nan 8.230 nan 0.000 0.455 301 S N 0.803 116.423 115.700 -0.133 0.000 2.423 301 S HA -0.112 4.359 4.470 0.001 0.000 0.238 301 S C 0.552 175.105 174.600 -0.077 0.000 1.028 301 S CA 1.066 59.214 58.200 -0.087 0.000 1.000 301 S CB -0.943 62.217 63.200 -0.067 0.000 0.797 301 S HN 0.685 nan 8.310 nan 0.000 0.487 302 I N 2.814 123.329 120.570 -0.091 0.000 2.529 302 I HA 0.282 4.453 4.170 0.001 0.000 0.284 302 I C -2.471 173.598 176.117 -0.079 0.000 1.082 302 I CA -2.528 58.721 61.300 -0.084 0.000 1.406 302 I CB 0.585 38.527 38.000 -0.096 0.000 1.405 302 I HN -0.015 nan 8.210 nan 0.000 0.548 303 P HA 0.158 nan 4.420 nan 0.000 0.276 303 P C 0.640 177.903 177.300 -0.061 0.000 1.230 303 P CA 0.324 63.389 63.100 -0.058 0.000 0.776 303 P CB 0.932 32.603 31.700 -0.049 0.000 0.888 304 G N 2.110 110.877 108.800 -0.054 0.000 2.175 304 G HA2 -0.205 3.755 3.960 0.001 0.000 0.244 304 G HA3 -0.205 3.755 3.960 0.001 0.000 0.244 304 G C -0.012 174.843 174.900 -0.075 0.000 0.982 304 G CA -0.319 44.751 45.100 -0.051 0.000 0.641 304 G HN 0.480 nan 8.290 nan 0.000 0.527 305 I N 0.790 121.307 120.570 -0.088 0.000 2.498 305 I HA 0.658 4.829 4.170 0.001 0.000 0.290 305 I C 0.725 176.773 176.117 -0.116 0.000 1.032 305 I CA -0.461 60.773 61.300 -0.110 0.000 1.073 305 I CB 1.973 39.905 38.000 -0.114 0.000 1.251 305 I HN 0.185 nan 8.210 nan 0.000 0.426 306 G N 2.575 111.305 108.800 -0.117 0.000 3.108 306 G HA2 0.541 4.502 3.960 0.001 0.000 0.268 306 G HA3 0.541 4.502 3.960 0.001 0.000 0.268 306 G C 0.599 175.436 174.900 -0.105 0.000 1.361 306 G CA 0.185 45.221 45.100 -0.106 0.000 1.047 306 G HN 0.595 nan 8.290 nan 0.000 0.540 307 K N -0.217 120.145 120.400 -0.063 0.000 2.001 307 K HA -0.164 4.157 4.320 0.001 0.000 0.214 307 K C 2.375 179.018 176.600 0.073 0.000 1.050 307 K CA 2.218 58.523 56.287 0.030 0.000 0.934 307 K CB -1.055 31.500 32.500 0.092 0.000 0.718 307 K HN 0.468 nan 8.250 nan 0.000 0.443 308 R N -0.628 119.889 120.500 0.028 0.000 2.133 308 R HA -0.175 4.166 4.340 0.001 0.000 0.245 308 R C 2.417 178.720 176.300 0.005 0.000 1.137 308 R CA 2.053 58.165 56.100 0.020 0.000 0.947 308 R CB -0.891 29.401 30.300 -0.013 0.000 0.865 308 R HN 0.582 nan 8.270 nan 0.000 0.437 309 M N 0.539 120.102 119.600 -0.062 0.000 2.099 309 M HA 0.011 4.491 4.480 0.001 0.000 0.262 309 M C 2.244 178.529 176.300 -0.026 0.000 1.067 309 M CA 1.825 57.065 55.300 -0.100 0.000 1.124 309 M CB -0.634 31.855 32.600 -0.185 0.000 1.353 309 M HN 0.193 nan 8.290 nan 0.000 0.410 310 A N -0.225 122.576 122.820 -0.031 0.000 1.927 310 A HA -0.269 4.051 4.320 0.001 0.000 0.220 310 A C 2.013 179.708 177.584 0.184 0.000 1.185 310 A CA 2.301 54.332 52.037 -0.010 0.000 0.639 310 A CB -1.054 17.784 19.000 -0.269 0.000 0.820 310 A HN 0.690 nan 8.150 nan 0.000 0.451 311 E N -0.365 119.990 120.200 0.257 0.000 2.058 311 E HA -0.224 4.126 4.350 0.001 0.000 0.194 311 E C 2.113 178.780 176.600 0.111 0.000 0.997 311 E CA 1.589 58.111 56.400 0.203 0.000 0.801 311 E CB -0.183 29.596 29.700 0.131 0.000 0.746 311 E HN 0.629 nan 8.360 nan 0.000 0.450 312 K N 0.444 120.897 120.400 0.088 0.000 2.097 312 K HA -0.070 4.250 4.320 0.001 0.000 0.205 312 K C 2.128 178.771 176.600 0.072 0.000 1.050 312 K CA 0.862 57.197 56.287 0.080 0.000 0.938 312 K CB -0.077 32.481 32.500 0.097 0.000 0.718 312 K HN 0.146 nan 8.250 nan 0.000 0.442 313 I N 1.268 121.876 120.570 0.064 0.000 2.454 313 I HA -0.257 3.913 4.170 0.001 0.000 0.254 313 I C 1.950 178.103 176.117 0.060 0.000 1.156 313 I CA 0.629 61.960 61.300 0.052 0.000 1.433 313 I CB -0.267 37.751 38.000 0.030 0.000 1.082 313 I HN 0.132 nan 8.210 nan 0.000 0.432 314 I N 0.720 121.339 120.570 0.082 0.000 2.163 314 I HA -0.237 3.934 4.170 0.001 0.000 0.240 314 I C 2.466 178.611 176.117 0.046 0.000 1.081 314 I CA 1.522 62.866 61.300 0.073 0.000 1.353 314 I CB -1.278 36.769 38.000 0.079 0.000 1.054 314 I HN 0.305 nan 8.210 nan 0.000 0.407 315 E N 0.993 121.219 120.200 0.044 0.000 2.045 315 E HA -0.269 4.082 4.350 0.001 0.000 0.212 315 E C 2.245 178.864 176.600 0.032 0.000 1.039 315 E CA 1.887 58.307 56.400 0.034 0.000 0.860 315 E CB -0.330 29.394 29.700 0.040 0.000 0.776 315 E HN 0.426 nan 8.360 nan 0.000 0.467 316 I N 0.943 121.536 120.570 0.038 0.000 2.367 316 I HA -0.339 3.831 4.170 0.001 0.000 0.256 316 I C 2.292 178.423 176.117 0.023 0.000 1.132 316 I CA 1.037 62.355 61.300 0.032 0.000 1.397 316 I CB -0.347 37.675 38.000 0.036 0.000 1.074 316 I HN 0.157 nan 8.210 nan 0.000 0.435 317 L N -0.247 120.991 121.223 0.024 0.000 2.115 317 L HA -0.059 4.281 4.340 0.001 0.000 0.200 317 L C 2.499 179.379 176.870 0.016 0.000 1.094 317 L CA 1.020 55.871 54.840 0.019 0.000 0.769 317 L CB -0.602 41.470 42.059 0.022 0.000 0.931 317 L HN 0.074 nan 8.230 nan 0.000 0.455 318 E N -0.169 120.041 120.200 0.018 0.000 2.028 318 E HA -0.208 4.143 4.350 0.001 0.000 0.191 318 E C 2.206 178.813 176.600 0.012 0.000 0.988 318 E CA 1.541 57.948 56.400 0.013 0.000 0.799 318 E CB -0.122 29.585 29.700 0.011 0.000 0.755 318 E HN 0.216 nan 8.360 nan 0.000 0.447 319 S N -1.126 114.582 115.700 0.015 0.000 2.515 319 S HA -0.021 4.449 4.470 0.001 0.000 0.231 319 S C 1.629 176.238 174.600 0.016 0.000 0.987 319 S CA 1.059 59.268 58.200 0.015 0.000 0.936 319 S CB -0.323 62.888 63.200 0.019 0.000 0.766 319 S HN 0.508 nan 8.310 nan 0.000 0.528 320 G N -0.963 107.846 108.800 0.016 0.000 2.353 320 G HA2 -0.267 3.694 3.960 0.001 0.000 0.258 320 G HA3 -0.267 3.694 3.960 0.001 0.000 0.258 320 G C 0.274 175.184 174.900 0.017 0.000 1.013 320 G CA 1.014 46.122 45.100 0.014 0.000 0.622 320 G HN 1.593 nan 8.290 nan 0.000 0.535 321 H N -1.647 117.435 119.070 0.021 0.000 3.046 321 H HA 0.840 5.397 4.556 0.001 0.000 0.363 321 H C -0.674 174.675 175.328 0.034 0.000 1.203 321 H CA -0.105 55.958 56.048 0.026 0.000 1.169 321 H CB 1.373 31.148 29.762 0.022 0.000 1.851 321 H HN 1.081 nan 8.280 nan 0.000 0.546 322 L N 2.498 123.746 121.223 0.041 0.000 2.281 322 L HA 0.586 4.927 4.340 0.001 0.000 0.285 322 L C 1.683 178.585 176.870 0.054 0.000 1.074 322 L CA 0.463 55.333 54.840 0.051 0.000 0.817 322 L CB 0.657 42.755 42.059 0.065 0.000 1.168 322 L HN 0.992 nan 8.230 nan 0.000 0.434 323 R N 3.824 124.356 120.500 0.054 0.000 2.316 323 R HA 0.067 4.407 4.340 0.001 0.000 0.202 323 R C 1.717 178.070 176.300 0.088 0.000 1.029 323 R CA 1.361 57.504 56.100 0.071 0.000 1.018 323 R CB -1.698 28.634 30.300 0.052 0.000 0.888 323 R HN 0.816 nan 8.270 nan 0.000 0.471 324 K N 0.570 121.009 120.400 0.065 0.000 2.228 324 K HA 0.254 4.574 4.320 0.001 0.000 0.202 324 K C 2.028 178.669 176.600 0.069 0.000 1.051 324 K CA 1.085 57.407 56.287 0.059 0.000 0.960 324 K CB -0.427 32.117 32.500 0.073 0.000 0.743 324 K HN 0.476 nan 8.250 nan 0.000 0.458 325 L N 0.974 122.230 121.223 0.055 0.000 2.551 325 L HA -0.038 4.302 4.340 0.001 0.000 0.228 325 L C 0.809 177.700 176.870 0.035 0.000 1.153 325 L CA 0.549 55.402 54.840 0.021 0.000 0.851 325 L CB -0.017 42.049 42.059 0.013 0.000 0.959 325 L HN 0.322 nan 8.230 nan 0.000 0.451 326 D N -1.841 118.622 120.400 0.105 0.000 2.354 326 D HA -0.026 4.615 4.640 0.001 0.000 0.209 326 D C 0.897 177.175 176.300 -0.037 0.000 1.015 326 D CA 0.731 54.767 54.000 0.059 0.000 0.867 326 D CB 0.160 41.015 40.800 0.091 0.000 0.933 326 D HN 0.313 nan 8.370 nan 0.000 0.520 327 H N -0.481 118.574 119.070 -0.025 0.000 2.512 327 H HA 0.362 4.917 4.556 -0.001 0.000 0.276 327 H C 0.081 175.380 175.328 -0.048 0.000 1.126 327 H CA -0.389 55.644 56.048 -0.026 0.000 1.060 327 H CB 0.232 29.988 29.762 -0.010 0.000 1.646 327 H HN 0.009 nan 8.280 nan 0.000 0.571 328 I N 0.907 121.481 120.570 0.006 0.000 2.496 328 I HA -0.006 4.164 4.170 0.001 0.000 0.285 328 I C 0.797 176.873 176.117 -0.068 0.000 1.080 328 I CA -0.321 60.941 61.300 -0.063 0.000 1.404 328 I CB 0.874 38.810 38.000 -0.107 0.000 1.403 328 I HN 0.178 nan 8.210 nan 0.000 0.539 329 S N 4.697 120.350 115.700 -0.079 0.000 2.561 329 S HA -0.086 4.384 4.470 0.001 0.000 0.294 329 S C 1.451 175.999 174.600 -0.086 0.000 1.294 329 S CA -0.192 57.961 58.200 -0.079 0.000 1.055 329 S CB 0.362 63.497 63.200 -0.107 0.000 0.819 329 S HN 0.763 nan 8.310 nan 0.000 0.503 330 E N 2.884 123.053 120.200 -0.051 0.000 2.409 330 E HA -0.111 4.239 4.350 0.001 0.000 0.198 330 E C 1.633 178.212 176.600 -0.034 0.000 1.024 330 E CA 1.209 57.594 56.400 -0.026 0.000 0.861 330 E CB -0.260 29.450 29.700 0.018 0.000 0.788 330 E HN 0.685 nan 8.360 nan 0.000 0.521 331 S N 0.638 116.256 115.700 -0.136 0.000 2.428 331 S HA -0.080 4.391 4.470 0.001 0.000 0.230 331 S C 2.054 176.469 174.600 -0.309 0.000 1.014 331 S CA 0.653 58.622 58.200 -0.385 0.000 0.957 331 S CB -0.411 62.216 63.200 -0.955 0.000 0.784 331 S HN 0.169 nan 8.310 nan 0.000 0.499 332 V N 3.535 123.319 119.914 -0.216 0.000 2.250 332 V HA -0.152 3.968 4.120 0.001 0.000 0.250 332 V C -0.210 175.808 176.094 -0.127 0.000 1.060 332 V CA 2.397 64.595 62.300 -0.170 0.000 1.030 332 V CB -1.898 29.836 31.823 -0.150 0.000 0.643 332 V HN 0.393 nan 8.190 nan 0.000 0.445 333 P HA -0.108 nan 4.420 nan 0.000 0.216 333 P C 1.854 179.092 177.300 -0.104 0.000 1.150 333 P CA 1.303 64.360 63.100 -0.071 0.000 0.837 333 P CB -0.071 31.599 31.700 -0.049 0.000 0.786 334 V N -0.872 118.952 119.914 -0.151 0.000 2.453 334 V HA -0.180 3.940 4.120 0.001 0.000 0.247 334 V C 2.387 178.204 176.094 -0.462 0.000 1.048 334 V CA 1.430 63.530 62.300 -0.334 0.000 1.049 334 V CB -1.140 30.563 31.823 -0.201 0.000 0.672 334 V HN 0.074 nan 8.190 nan 0.000 0.457 335 L N 0.008 121.092 121.223 -0.232 0.000 2.046 335 L HA -0.209 4.131 4.340 0.001 0.000 0.208 335 L C 2.607 179.492 176.870 0.025 0.000 1.077 335 L CA 2.118 56.913 54.840 -0.075 0.000 0.747 335 L CB -0.558 41.442 42.059 -0.098 0.000 0.896 335 L HN 0.432 nan 8.230 nan 0.000 0.432 336 E N 0.588 120.781 120.200 -0.013 0.000 2.077 336 E HA -0.280 4.070 4.350 0.001 0.000 0.193 336 E C 2.248 178.928 176.600 0.133 0.000 0.989 336 E CA 1.210 57.639 56.400 0.047 0.000 0.800 336 E CB -0.066 29.642 29.700 0.014 0.000 0.746 336 E HN 0.294 nan 8.360 nan 0.000 0.452 337 L N 0.303 121.584 121.223 0.096 0.000 2.012 337 L HA -0.163 4.177 4.340 0.001 0.000 0.210 337 L C 2.107 179.250 176.870 0.455 0.000 1.073 337 L CA 1.809 56.779 54.840 0.217 0.000 0.748 337 L CB -0.554 41.532 42.059 0.044 0.000 0.891 337 L HN 0.259 nan 8.230 nan 0.000 0.431 338 F N -0.501 119.604 119.950 0.258 0.000 2.113 338 F HA -0.221 4.301 4.527 -0.008 0.000 0.297 338 F C 2.665 178.675 175.800 0.351 0.000 1.103 338 F CA 0.761 58.980 58.000 0.364 0.000 1.248 338 F CB -0.595 38.686 39.000 0.468 0.000 0.999 338 F HN 0.319 nan 8.300 nan 0.000 0.475 339 S N -0.296 115.655 115.700 0.419 0.000 2.507 339 S HA -0.132 4.338 4.470 0.001 0.000 0.235 339 S C 1.227 175.953 174.600 0.210 0.000 0.988 339 S CA 0.781 59.122 58.200 0.236 0.000 0.944 339 S CB -0.527 62.745 63.200 0.120 0.000 0.762 339 S HN 0.274 nan 8.310 nan 0.000 0.526 340 N N 1.216 120.085 118.700 0.282 0.000 2.521 340 N HA 0.260 5.000 4.740 0.001 0.000 0.188 340 N C -0.138 175.513 175.510 0.236 0.000 1.146 340 N CA 0.188 53.356 53.050 0.196 0.000 0.893 340 N CB -0.248 38.329 38.487 0.150 0.000 0.975 340 N HN 0.552 nan 8.380 nan 0.000 0.451 341 I N 0.416 121.230 120.570 0.407 0.000 2.371 341 I HA 0.045 4.215 4.170 0.001 0.000 0.290 341 I C 0.294 176.630 176.117 0.365 0.000 1.028 341 I CA -0.743 60.822 61.300 0.442 0.000 1.345 341 I CB 0.598 38.884 38.000 0.477 0.000 1.407 341 I HN 0.070 nan 8.210 nan 0.000 0.501 342 W N 6.943 128.392 121.300 0.249 0.000 2.322 342 W HA 0.318 4.980 4.660 0.003 0.000 0.328 342 W C 1.247 177.877 176.519 0.184 0.000 1.395 342 W CA 1.468 58.956 57.345 0.238 0.000 1.267 342 W CB 0.568 30.267 29.460 0.398 0.000 1.259 342 W HN 0.788 nan 8.180 nan 0.000 0.560 343 G N 2.902 111.658 108.800 -0.073 0.000 2.213 343 G HA2 -0.099 3.861 3.960 0.001 0.000 0.226 343 G HA3 -0.099 3.861 3.960 0.001 0.000 0.226 343 G C -0.233 174.654 174.900 -0.022 0.000 0.992 343 G CA -0.193 44.922 45.100 0.025 0.000 0.632 343 G HN 1.246 nan 8.290 nan 0.000 0.511 344 A N 0.189 123.011 122.820 0.003 0.000 2.318 344 A HA 0.917 5.238 4.320 0.001 0.000 0.324 344 A C 0.609 178.141 177.584 -0.088 0.000 1.170 344 A CA 0.785 52.787 52.037 -0.058 0.000 0.810 344 A CB 1.392 20.415 19.000 0.039 0.000 1.198 344 A HN 1.659 nan 8.150 nan 0.000 0.484 345 G N -0.261 108.453 108.800 -0.142 0.000 2.971 345 G HA2 0.464 4.424 3.960 0.001 0.000 0.235 345 G HA3 0.464 4.424 3.960 0.001 0.000 0.235 345 G C 1.085 175.928 174.900 -0.095 0.000 1.351 345 G CA 0.495 45.527 45.100 -0.114 0.000 1.039 345 G HN 1.136 nan 8.290 nan 0.000 0.563 346 T N -1.099 113.406 114.554 -0.080 0.000 2.759 346 T HA -0.118 4.233 4.350 0.001 0.000 0.269 346 T C 1.971 176.624 174.700 -0.080 0.000 1.042 346 T CA 1.559 63.623 62.100 -0.062 0.000 1.140 346 T CB -0.173 68.656 68.868 -0.066 0.000 0.864 346 T HN 0.264 nan 8.240 nan 0.000 0.455 347 K N 0.976 121.310 120.400 -0.110 0.000 2.057 347 K HA -0.011 4.309 4.320 0.001 0.000 0.207 347 K C 2.574 179.060 176.600 -0.190 0.000 1.049 347 K CA 1.661 57.875 56.287 -0.122 0.000 0.931 347 K CB -1.167 31.263 32.500 -0.116 0.000 0.714 347 K HN 0.484 nan 8.250 nan 0.000 0.440 348 T N 1.366 115.741 114.554 -0.299 0.000 2.857 348 T HA -0.033 4.317 4.350 0.001 0.000 0.266 348 T C 1.994 176.322 174.700 -0.620 0.000 1.048 348 T CA 1.211 62.946 62.100 -0.608 0.000 1.139 348 T CB -0.156 68.221 68.868 -0.819 0.000 0.874 348 T HN 0.298 nan 8.240 nan 0.000 0.455 349 A N 1.759 124.444 122.820 -0.225 0.000 1.877 349 A HA -0.185 4.135 4.320 0.001 0.000 0.216 349 A C 2.283 180.038 177.584 0.285 0.000 1.186 349 A CA 1.530 53.691 52.037 0.207 0.000 0.620 349 A CB -0.679 18.472 19.000 0.251 0.000 0.822 349 A HN 0.541 nan 8.150 nan 0.000 0.443 350 Q N -1.311 118.550 119.800 0.101 0.000 2.167 350 Q HA -0.130 4.211 4.340 0.001 0.000 0.202 350 Q C 2.162 178.249 176.000 0.145 0.000 0.970 350 Q CA 1.439 57.311 55.803 0.115 0.000 0.855 350 Q CB -0.277 28.473 28.738 0.019 0.000 0.911 350 Q HN 0.813 nan 8.270 nan 0.000 0.438 351 M N -0.309 119.312 119.600 0.034 0.000 2.099 351 M HA -0.170 4.310 4.480 0.001 0.000 0.262 351 M C 1.270 177.656 176.300 0.143 0.000 1.067 351 M CA 1.498 56.808 55.300 0.016 0.000 1.124 351 M CB -0.039 32.493 32.600 -0.113 0.000 1.353 351 M HN 0.277 nan 8.290 nan 0.000 0.410 352 W N -0.149 121.223 121.300 0.119 0.000 2.363 352 W HA -0.217 4.446 4.660 0.003 0.000 0.296 352 W C 2.307 178.925 176.519 0.165 0.000 1.212 352 W CA 1.096 58.515 57.345 0.123 0.000 1.260 352 W CB -1.516 28.018 29.460 0.124 0.000 1.131 352 W HN 0.395 nan 8.180 nan 0.000 0.530 353 Y N 1.260 121.832 120.300 0.453 0.000 2.200 353 Y HA -0.238 4.303 4.550 -0.015 0.000 0.290 353 Y C 2.777 178.736 175.900 0.099 0.000 1.137 353 Y CA 2.350 60.635 58.100 0.310 0.000 1.163 353 Y CB -0.685 37.911 38.460 0.227 0.000 0.988 353 Y HN -0.163 nan 8.280 nan 0.000 0.518 354 Q N 0.724 120.675 119.800 0.252 0.000 2.170 354 Q HA -0.228 4.112 4.340 0.001 0.000 0.203 354 Q C 1.523 177.485 176.000 -0.063 0.000 0.976 354 Q CA 1.836 57.702 55.803 0.105 0.000 0.858 354 Q CB -0.195 28.594 28.738 0.085 0.000 0.907 354 Q HN 0.675 nan 8.270 nan 0.000 0.433 355 Q N -1.409 118.288 119.800 -0.171 0.000 2.482 355 Q HA 0.089 4.429 4.340 0.001 0.000 0.209 355 Q C 0.756 176.439 176.000 -0.528 0.000 0.961 355 Q CA 0.514 56.077 55.803 -0.400 0.000 0.945 355 Q CB 0.341 28.702 28.738 -0.628 0.000 1.012 355 Q HN 0.587 nan 8.270 nan 0.000 0.515 356 G N 0.554 109.134 108.800 -0.367 0.000 2.175 356 G HA2 -0.254 3.706 3.960 0.001 0.000 0.244 356 G HA3 -0.254 3.706 3.960 0.001 0.000 0.244 356 G C -0.032 174.835 174.900 -0.055 0.000 0.982 356 G CA -0.524 44.426 45.100 -0.250 0.000 0.641 356 G HN 0.347 nan 8.290 nan 0.000 0.527 357 F N 0.274 120.229 119.950 0.007 0.000 2.429 357 F HA 0.562 5.102 4.527 0.022 0.000 0.348 357 F C 1.694 177.625 175.800 0.218 0.000 1.109 357 F CA -0.791 57.263 58.000 0.090 0.000 1.232 357 F CB 0.766 39.779 39.000 0.023 0.000 1.157 357 F HN -0.122 nan 8.300 nan 0.000 0.564 358 R N 0.577 121.319 120.500 0.403 0.000 2.555 358 R HA 0.137 4.478 4.340 0.001 0.000 0.312 358 R C -0.585 175.813 176.300 0.165 0.000 0.938 358 R CA 0.164 56.378 56.100 0.190 0.000 1.112 358 R CB 0.673 30.996 30.300 0.038 0.000 1.535 358 R HN 0.681 nan 8.270 nan 0.000 0.525 359 S N -1.465 114.402 115.700 0.278 0.000 2.625 359 S HA 0.387 4.857 4.470 0.001 0.000 0.271 359 S C 0.771 175.438 174.600 0.112 0.000 1.161 359 S CA -0.836 57.461 58.200 0.161 0.000 0.820 359 S CB 1.106 64.320 63.200 0.023 0.000 1.137 359 S HN -0.039 nan 8.310 nan 0.000 0.470 360 L N 0.447 121.660 121.223 -0.017 0.000 2.191 360 L HA -0.021 4.319 4.340 0.001 0.000 0.212 360 L C 2.730 179.455 176.870 -0.240 0.000 1.103 360 L CA 1.691 56.420 54.840 -0.186 0.000 0.769 360 L CB -0.578 41.305 42.059 -0.294 0.000 0.908 360 L HN 0.857 nan 8.230 nan 0.000 0.438 361 E N 0.847 120.941 120.200 -0.176 0.000 2.077 361 E HA -0.224 4.126 4.350 0.001 0.000 0.193 361 E C 1.671 178.118 176.600 -0.255 0.000 0.989 361 E CA 1.590 57.880 56.400 -0.183 0.000 0.800 361 E CB -0.061 29.565 29.700 -0.123 0.000 0.746 361 E HN 0.342 nan 8.360 nan 0.000 0.452 362 D N -0.017 120.224 120.400 -0.265 0.000 2.117 362 D HA -0.144 4.497 4.640 0.001 0.000 0.197 362 D C 1.923 177.737 176.300 -0.809 0.000 0.987 362 D CA 0.947 54.688 54.000 -0.431 0.000 0.829 362 D CB -0.168 40.469 40.800 -0.271 0.000 0.961 362 D HN 0.232 nan 8.370 nan 0.000 0.460 363 I N 0.814 120.908 120.570 -0.794 0.000 2.142 363 I HA -0.203 3.967 4.170 0.001 0.000 0.240 363 I C 2.495 178.192 176.117 -0.700 0.000 1.078 363 I CA 0.933 61.622 61.300 -1.018 0.000 1.343 363 I CB -0.998 36.400 38.000 -1.004 0.000 1.046 363 I HN 0.056 nan 8.210 nan 0.000 0.405 364 R N 1.118 121.330 120.500 -0.480 0.000 2.103 364 R HA -0.191 4.149 4.340 0.001 0.000 0.242 364 R C 2.378 178.499 176.300 -0.298 0.000 1.142 364 R CA 2.405 58.305 56.100 -0.334 0.000 0.960 364 R CB -0.031 30.117 30.300 -0.254 0.000 0.858 364 R HN 0.518 nan 8.270 nan 0.000 0.439 365 S N -1.647 113.863 115.700 -0.316 0.000 2.503 365 S HA 0.052 4.522 4.470 0.001 0.000 0.215 365 S C 1.383 175.826 174.600 -0.262 0.000 1.003 365 S CA -0.037 58.015 58.200 -0.246 0.000 0.910 365 S CB 0.568 63.652 63.200 -0.193 0.000 0.790 365 S HN 0.445 nan 8.310 nan 0.000 0.514 366 Q N 0.177 119.725 119.800 -0.419 0.000 2.210 366 Q HA 0.509 4.849 4.340 0.001 0.000 0.252 366 Q C 0.380 176.166 176.000 -0.356 0.000 0.811 366 Q CA 0.208 55.799 55.803 -0.355 0.000 0.953 366 Q CB 0.965 29.493 28.738 -0.351 0.000 1.136 366 Q HN 0.567 nan 8.270 nan 0.000 0.491 367 A N 1.041 123.483 122.820 -0.630 0.000 2.340 367 A HA 0.435 4.755 4.320 0.001 0.000 0.268 367 A C -0.116 177.396 177.584 -0.121 0.000 1.100 367 A CA -0.205 51.595 52.037 -0.396 0.000 0.803 367 A CB 1.030 19.460 19.000 -0.950 0.000 1.043 367 A HN 0.063 nan 8.150 nan 0.000 0.488 368 S N 1.450 117.213 115.700 0.105 0.000 2.465 368 S HA 0.533 5.003 4.470 0.001 0.000 0.279 368 S C -0.424 174.283 174.600 0.178 0.000 1.201 368 S CA -0.392 57.878 58.200 0.116 0.000 1.053 368 S CB -0.581 62.708 63.200 0.148 0.000 0.953 368 S HN 0.489 nan 8.310 nan 0.000 0.488 369 L N 4.400 125.686 121.223 0.104 0.000 2.334 369 L HA 0.494 4.835 4.340 0.001 0.000 0.276 369 L C 0.889 177.832 176.870 0.121 0.000 1.014 369 L CA -0.970 53.959 54.840 0.148 0.000 0.815 369 L CB 2.137 44.234 42.059 0.064 0.000 1.268 369 L HN 0.686 nan 8.230 nan 0.000 0.428 370 T N -2.361 112.282 114.554 0.147 0.000 2.788 370 T HA 0.092 4.442 4.350 0.001 0.000 0.287 370 T C 1.152 175.914 174.700 0.102 0.000 1.007 370 T CA -0.391 61.776 62.100 0.111 0.000 1.005 370 T CB 1.103 70.040 68.868 0.116 0.000 1.012 370 T HN 0.623 nan 8.240 nan 0.000 0.530 371 T N 1.048 115.651 114.554 0.083 0.000 2.665 371 T HA -0.174 4.176 4.350 0.001 0.000 0.268 371 T C 2.139 176.895 174.700 0.093 0.000 1.035 371 T CA 1.934 64.075 62.100 0.069 0.000 1.151 371 T CB -0.409 68.493 68.868 0.055 0.000 0.862 371 T HN 0.680 nan 8.240 nan 0.000 0.438 372 Q N 0.709 120.596 119.800 0.144 0.000 2.050 372 Q HA -0.160 4.180 4.340 0.001 0.000 0.202 372 Q C 2.590 178.751 176.000 0.268 0.000 0.980 372 Q CA 1.414 57.351 55.803 0.222 0.000 0.840 372 Q CB -0.243 28.727 28.738 0.388 0.000 0.898 372 Q HN 0.635 nan 8.270 nan 0.000 0.424 373 Q N 0.147 120.098 119.800 0.253 0.000 2.170 373 Q HA -0.118 4.222 4.340 0.001 0.000 0.203 373 Q C 2.110 178.202 176.000 0.154 0.000 0.976 373 Q CA 1.184 57.143 55.803 0.260 0.000 0.858 373 Q CB -0.204 28.710 28.738 0.294 0.000 0.907 373 Q HN 0.374 nan 8.270 nan 0.000 0.433 374 A N 0.951 123.824 122.820 0.089 0.000 1.902 374 A HA -0.168 4.152 4.320 0.001 0.000 0.217 374 A C 2.040 179.601 177.584 -0.038 0.000 1.181 374 A CA 1.145 53.185 52.037 0.005 0.000 0.623 374 A CB -0.541 18.454 19.000 -0.008 0.000 0.818 374 A HN 0.303 nan 8.150 nan 0.000 0.443 375 I N -0.459 120.109 120.570 -0.003 0.000 2.252 375 I HA -0.156 4.014 4.170 0.001 0.000 0.245 375 I C 2.700 178.757 176.117 -0.100 0.000 1.102 375 I CA 0.997 62.266 61.300 -0.051 0.000 1.385 375 I CB -0.583 37.431 38.000 0.023 0.000 1.064 375 I HN 0.392 nan 8.210 nan 0.000 0.414 376 G N 1.102 109.936 108.800 0.055 0.000 2.440 376 G HA2 -0.271 3.689 3.960 0.001 0.000 0.218 376 G HA3 -0.271 3.689 3.960 0.001 0.000 0.218 376 G C 1.643 176.527 174.900 -0.027 0.000 1.154 376 G CA 0.666 45.813 45.100 0.080 0.000 0.767 376 G HN 0.252 nan 8.290 nan 0.000 0.552 377 L N 1.564 122.798 121.223 0.019 0.000 2.056 377 L HA 0.049 4.389 4.340 0.001 0.000 0.207 377 L C 2.882 179.680 176.870 -0.120 0.000 1.078 377 L CA 2.432 57.277 54.840 0.009 0.000 0.749 377 L CB -0.519 41.508 42.059 -0.053 0.000 0.901 377 L HN 0.464 nan 8.230 nan 0.000 0.433 378 K N -2.313 117.924 120.400 -0.272 0.000 2.283 378 K HA -0.138 4.182 4.320 0.001 0.000 0.202 378 K C 0.592 176.836 176.600 -0.593 0.000 1.048 378 K CA 1.479 57.508 56.287 -0.430 0.000 0.948 378 K CB -0.404 31.771 32.500 -0.543 0.000 0.742 378 K HN 0.427 nan 8.250 nan 0.000 0.458 379 H N -0.699 118.132 119.070 -0.398 0.000 2.475 379 H HA 0.078 4.634 4.556 0.000 0.000 0.276 379 H C 0.340 175.399 175.328 -0.449 0.000 1.126 379 H CA -0.668 55.053 56.048 -0.546 0.000 1.023 379 H CB -0.106 29.026 29.762 -1.049 0.000 1.669 379 H HN 0.219 nan 8.280 nan 0.000 0.573 380 Y N 2.099 122.267 120.300 -0.220 0.000 2.040 380 Y HA -0.358 4.191 4.550 -0.001 0.000 0.275 380 Y C 2.372 178.293 175.900 0.036 0.000 1.171 380 Y CA 2.308 60.369 58.100 -0.065 0.000 1.123 380 Y CB -0.028 38.414 38.460 -0.028 0.000 0.963 380 Y HN 0.085 nan 8.280 nan 0.000 0.493 381 S N -0.019 115.793 115.700 0.187 0.000 2.368 381 S HA -0.196 4.275 4.470 0.001 0.000 0.225 381 S C 1.577 176.238 174.600 0.102 0.000 1.030 381 S CA 1.332 59.612 58.200 0.133 0.000 0.999 381 S CB -0.443 62.847 63.200 0.149 0.000 0.844 381 S HN 0.528 nan 8.310 nan 0.000 0.459 382 D N 0.797 121.276 120.400 0.131 0.000 2.123 382 D HA -0.050 4.591 4.640 0.001 0.000 0.196 382 D C 1.269 177.764 176.300 0.325 0.000 0.992 382 D CA 0.877 54.999 54.000 0.204 0.000 0.833 382 D CB -0.292 40.646 40.800 0.231 0.000 0.954 382 D HN 0.298 nan 8.370 nan 0.000 0.455 383 F N 0.200 120.158 119.950 0.013 0.000 2.722 383 F HA 0.079 4.605 4.527 -0.001 0.000 0.298 383 F C 2.028 177.811 175.800 -0.028 0.000 1.175 383 F CA 0.191 58.191 58.000 0.001 0.000 1.462 383 F CB -0.484 38.538 39.000 0.036 0.000 1.111 383 F HN -0.010 nan 8.300 nan 0.000 0.592 384 L N -1.385 119.909 121.223 0.118 0.000 2.616 384 L HA 0.136 4.476 4.340 0.001 0.000 0.229 384 L C 0.742 177.644 176.870 0.054 0.000 1.110 384 L CA 0.156 55.018 54.840 0.037 0.000 0.884 384 L CB 0.125 42.161 42.059 -0.039 0.000 1.115 384 L HN -0.097 nan 8.230 nan 0.000 0.481 385 E N 0.489 120.734 120.200 0.076 0.000 2.280 385 E HA 0.415 4.766 4.350 0.001 0.000 0.264 385 E C -0.438 176.192 176.600 0.050 0.000 1.064 385 E CA -0.593 55.845 56.400 0.063 0.000 0.900 385 E CB 1.478 31.221 29.700 0.073 0.000 1.123 385 E HN 0.123 nan 8.360 nan 0.000 0.418 386 R N 0.924 121.449 120.500 0.041 0.000 2.787 386 R HA 0.520 4.861 4.340 0.001 0.000 0.271 386 R C -0.130 176.191 176.300 0.036 0.000 0.993 386 R CA -0.710 55.410 56.100 0.032 0.000 0.993 386 R CB 1.410 31.727 30.300 0.029 0.000 1.155 386 R HN 0.506 nan 8.270 nan 0.000 0.486 387 M N 0.606 120.226 119.600 0.033 0.000 2.598 387 M HA 0.592 5.073 4.480 0.001 0.000 0.317 387 M C -2.592 173.734 176.300 0.044 0.000 1.179 387 M CA -2.321 53.001 55.300 0.038 0.000 0.936 387 M CB 2.266 34.886 32.600 0.034 0.000 1.713 387 M HN 0.226 nan 8.290 nan 0.000 0.460 388 P HA 0.051 nan 4.420 nan 0.000 0.268 388 P C -0.145 177.198 177.300 0.072 0.000 1.205 388 P CA 0.021 63.150 63.100 0.048 0.000 0.771 388 P CB 0.472 32.197 31.700 0.041 0.000 0.858 389 R N 2.088 122.639 120.500 0.086 0.000 2.159 389 R HA -0.196 4.145 4.340 0.001 0.000 0.237 389 R C 1.165 177.582 176.300 0.195 0.000 1.131 389 R CA 1.579 57.778 56.100 0.164 0.000 0.982 389 R CB -0.855 29.514 30.300 0.114 0.000 0.868 389 R HN 0.303 nan 8.270 nan 0.000 0.453 390 E N 1.377 121.647 120.200 0.116 0.000 2.118 390 E HA -0.231 4.119 4.350 0.001 0.000 0.195 390 E C 1.867 178.515 176.600 0.081 0.000 0.992 390 E CA 1.731 58.191 56.400 0.100 0.000 0.804 390 E CB -0.107 29.629 29.700 0.061 0.000 0.741 390 E HN 0.646 nan 8.360 nan 0.000 0.458 391 E N 0.431 120.671 120.200 0.066 0.000 2.106 391 E HA -0.152 4.198 4.350 0.001 0.000 0.192 391 E C 1.988 178.607 176.600 0.032 0.000 0.984 391 E CA 0.919 57.347 56.400 0.047 0.000 0.806 391 E CB -0.115 29.612 29.700 0.044 0.000 0.750 391 E HN 0.255 nan 8.360 nan 0.000 0.458 392 A N 0.337 123.176 122.820 0.032 0.000 1.978 392 A HA -0.188 4.132 4.320 0.001 0.000 0.220 392 A C 2.350 179.826 177.584 -0.179 0.000 1.170 392 A CA 2.018 54.019 52.037 -0.061 0.000 0.636 392 A CB -0.946 18.041 19.000 -0.022 0.000 0.810 392 A HN 0.353 nan 8.150 nan 0.000 0.448 393 T N 0.082 114.595 114.554 -0.069 0.000 2.737 393 T HA -0.133 4.218 4.350 0.001 0.000 0.265 393 T C 1.727 176.393 174.700 -0.056 0.000 1.038 393 T CA 1.582 63.641 62.100 -0.068 0.000 1.144 393 T CB -0.299 68.629 68.868 0.100 0.000 0.866 393 T HN 0.683 nan 8.240 nan 0.000 0.434 394 E N 0.597 120.788 120.200 -0.015 0.000 2.118 394 E HA -0.093 4.258 4.350 0.001 0.000 0.195 394 E C 2.134 178.714 176.600 -0.034 0.000 0.992 394 E CA 0.938 57.328 56.400 -0.017 0.000 0.804 394 E CB -0.306 29.401 29.700 0.012 0.000 0.741 394 E HN 0.496 nan 8.360 nan 0.000 0.458 395 I N 1.044 121.618 120.570 0.005 0.000 2.233 395 I HA -0.204 3.967 4.170 0.001 0.000 0.243 395 I C 2.749 178.861 176.117 -0.008 0.000 1.093 395 I CA 0.809 62.159 61.300 0.083 0.000 1.380 395 I CB -0.165 37.933 38.000 0.162 0.000 1.067 395 I HN 0.066 nan 8.210 nan 0.000 0.413 396 E N 1.004 121.156 120.200 -0.078 0.000 2.077 396 E HA -0.247 4.103 4.350 0.001 0.000 0.193 396 E C 2.071 178.619 176.600 -0.086 0.000 0.989 396 E CA 1.485 57.828 56.400 -0.096 0.000 0.800 396 E CB -0.075 29.507 29.700 -0.196 0.000 0.746 396 E HN 0.439 nan 8.360 nan 0.000 0.452 397 Q N -0.066 119.678 119.800 -0.094 0.000 2.096 397 Q HA -0.115 4.226 4.340 0.001 0.000 0.204 397 Q C 2.278 178.198 176.000 -0.133 0.000 0.982 397 Q CA 1.945 57.694 55.803 -0.090 0.000 0.850 397 Q CB -0.695 27.999 28.738 -0.073 0.000 0.901 397 Q HN 0.326 nan 8.270 nan 0.000 0.422 398 T N 1.035 115.466 114.554 -0.206 0.000 2.746 398 T HA -0.098 4.253 4.350 0.001 0.000 0.267 398 T C 2.121 176.645 174.700 -0.293 0.000 1.039 398 T CA 1.420 63.302 62.100 -0.363 0.000 1.142 398 T CB -0.227 68.163 68.868 -0.795 0.000 0.866 398 T HN 0.046 nan 8.240 nan 0.000 0.444 399 V N 1.423 121.225 119.914 -0.186 0.000 2.307 399 V HA -0.191 3.930 4.120 0.001 0.000 0.245 399 V C 2.636 178.699 176.094 -0.052 0.000 1.045 399 V CA 1.843 64.105 62.300 -0.063 0.000 1.024 399 V CB -0.718 31.129 31.823 0.041 0.000 0.651 399 V HN 0.491 nan 8.190 nan 0.000 0.449 400 Q N 0.804 120.565 119.800 -0.065 0.000 2.061 400 Q HA -0.274 4.067 4.340 0.001 0.000 0.204 400 Q C 2.416 178.364 176.000 -0.087 0.000 0.984 400 Q CA 2.822 58.582 55.803 -0.072 0.000 0.846 400 Q CB -0.278 28.422 28.738 -0.065 0.000 0.902 400 Q HN 0.642 nan 8.270 nan 0.000 0.421 401 K N 0.428 120.775 120.400 -0.088 0.000 2.044 401 K HA -0.115 4.205 4.320 0.001 0.000 0.210 401 K C 2.078 178.644 176.600 -0.056 0.000 1.049 401 K CA 1.764 58.004 56.287 -0.079 0.000 0.927 401 K CB -1.539 30.909 32.500 -0.086 0.000 0.713 401 K HN 0.541 nan 8.250 nan 0.000 0.443 402 A N 0.777 123.573 122.820 -0.040 0.000 1.933 402 A HA 0.273 4.594 4.320 0.001 0.000 0.218 402 A C 2.766 180.428 177.584 0.130 0.000 1.175 402 A CA 2.114 54.178 52.037 0.045 0.000 0.628 402 A CB -0.728 18.294 19.000 0.037 0.000 0.814 402 A HN 0.908 nan 8.150 nan 0.000 0.444 403 A N -0.679 122.138 122.820 -0.005 0.000 1.854 403 A HA -0.143 4.178 4.320 0.001 0.000 0.214 403 A C 2.040 179.263 177.584 -0.601 0.000 1.192 403 A CA 1.389 53.274 52.037 -0.253 0.000 0.611 403 A CB -0.557 18.330 19.000 -0.188 0.000 0.832 403 A HN 0.595 nan 8.150 nan 0.000 0.442 404 Q N -0.425 119.186 119.800 -0.315 0.000 2.437 404 Q HA 0.024 4.364 4.340 0.001 0.000 0.210 404 Q C 2.124 178.000 176.000 -0.207 0.000 0.972 404 Q CA 0.645 56.280 55.803 -0.279 0.000 0.903 404 Q CB -0.311 28.322 28.738 -0.174 0.000 0.967 404 Q HN 0.694 nan 8.270 nan 0.000 0.486 405 A N 1.028 123.772 122.820 -0.127 0.000 1.930 405 A HA -0.148 4.172 4.320 0.001 0.000 0.217 405 A C 1.532 179.164 177.584 0.080 0.000 1.175 405 A CA 1.125 53.169 52.037 0.012 0.000 0.627 405 A CB -0.464 18.597 19.000 0.102 0.000 0.815 405 A HN 0.546 nan 8.150 nan 0.000 0.443 406 F N -2.768 117.171 119.950 -0.018 0.000 2.653 406 F HA 0.471 4.999 4.527 0.000 0.000 0.304 406 F C 0.028 175.827 175.800 -0.002 0.000 1.092 406 F CA -0.507 57.486 58.000 -0.011 0.000 1.279 406 F CB 0.122 39.115 39.000 -0.010 0.000 1.044 406 F HN 0.127 nan 8.300 nan 0.000 0.564 407 N N 0.834 119.337 118.700 -0.327 0.000 3.354 407 N HA -0.047 4.694 4.740 0.001 0.000 0.196 407 N C 0.471 175.842 175.510 -0.232 0.000 1.486 407 N CA 0.786 53.703 53.050 -0.221 0.000 0.768 407 N CB 0.580 38.929 38.487 -0.229 0.000 1.625 407 N HN 0.134 nan 8.380 nan 0.000 0.636 408 S N -0.468 115.144 115.700 -0.147 0.000 2.493 408 S HA -0.082 4.388 4.470 0.001 0.000 0.243 408 S C 1.800 176.293 174.600 -0.179 0.000 0.991 408 S CA 1.332 59.445 58.200 -0.145 0.000 0.957 408 S CB -0.173 62.973 63.200 -0.091 0.000 0.756 408 S HN 0.487 nan 8.310 nan 0.000 0.521 409 G N 1.112 109.801 108.800 -0.184 0.000 2.511 409 G HA2 0.203 4.164 3.960 0.001 0.000 0.217 409 G HA3 0.203 4.164 3.960 0.001 0.000 0.217 409 G C 0.496 174.972 174.900 -0.707 0.000 1.133 409 G CA -0.288 44.595 45.100 -0.361 0.000 0.792 409 G HN 0.509 nan 8.290 nan 0.000 0.539 410 L N 0.930 121.851 121.223 -0.503 0.000 2.540 410 L HA 0.110 4.451 4.340 0.001 0.000 0.276 410 L C -0.048 176.626 176.870 -0.327 0.000 1.212 410 L CA -0.549 54.040 54.840 -0.418 0.000 0.893 410 L CB 0.761 42.638 42.059 -0.302 0.000 1.138 410 L HN 0.073 nan 8.230 nan 0.000 0.491 411 L N 4.890 125.937 121.223 -0.293 0.000 2.272 411 L HA 0.402 4.742 4.340 0.001 0.000 0.289 411 L C -0.678 176.133 176.870 -0.099 0.000 1.032 411 L CA 0.087 54.808 54.840 -0.198 0.000 0.810 411 L CB 1.000 42.906 42.059 -0.254 0.000 1.205 411 L HN 0.590 nan 8.230 nan 0.000 0.422 412 C N 4.487 123.760 119.300 -0.045 0.000 2.408 412 C HA 0.855 5.315 4.460 0.001 0.000 0.321 412 C C -0.459 174.569 174.990 0.063 0.000 1.245 412 C CA -0.930 58.096 59.018 0.012 0.000 1.523 412 C CB 1.300 29.028 27.740 -0.019 0.000 2.178 412 C HN 0.615 nan 8.230 nan 0.000 0.488 413 V N 2.344 122.331 119.914 0.121 0.000 2.733 413 V HA 0.726 4.847 4.120 0.001 0.000 0.306 413 V C 0.106 176.269 176.094 0.115 0.000 1.084 413 V CA -0.473 61.910 62.300 0.139 0.000 0.905 413 V CB 1.799 33.751 31.823 0.216 0.000 1.010 413 V HN 1.061 nan 8.190 nan 0.000 0.424 414 A N 2.871 125.721 122.820 0.049 0.000 2.366 414 A HA 0.655 4.976 4.320 0.001 0.000 0.272 414 A C 0.192 177.817 177.584 0.069 0.000 1.135 414 A CA -0.080 51.923 52.037 -0.056 0.000 0.804 414 A CB 0.235 18.980 19.000 -0.425 0.000 1.064 414 A HN 0.952 nan 8.150 nan 0.000 0.499 415 C N 1.012 120.281 119.300 -0.051 0.000 3.537 415 C HA 0.929 5.389 4.460 0.001 0.000 0.241 415 C C 1.732 176.640 174.990 -0.135 0.000 3.137 415 C CA 0.429 59.406 59.018 -0.070 0.000 1.892 415 C CB -0.225 27.444 27.740 -0.118 0.000 3.438 415 C HN 1.789 nan 8.230 nan 0.000 0.455 416 G N 1.146 109.803 108.800 -0.239 0.000 2.578 416 G HA2 -0.314 3.647 3.960 0.001 0.000 0.284 416 G HA3 -0.314 3.647 3.960 0.001 0.000 0.284 416 G C 1.092 175.945 174.900 -0.078 0.000 1.283 416 G CA 1.431 46.412 45.100 -0.199 0.000 0.944 416 G HN 1.667 nan 8.290 nan 0.000 0.558 417 S N -1.378 114.289 115.700 -0.055 0.000 2.407 417 S HA -0.281 4.189 4.470 0.001 0.000 0.235 417 S C 1.989 176.594 174.600 0.008 0.000 1.036 417 S CA 2.492 60.679 58.200 -0.021 0.000 1.013 417 S CB -0.523 62.673 63.200 -0.008 0.000 0.820 417 S HN 1.256 nan 8.310 nan 0.000 0.476 418 Y N 2.663 122.913 120.300 -0.082 0.000 2.089 418 Y HA -0.103 4.447 4.550 0.000 0.000 0.282 418 Y C 2.836 178.704 175.900 -0.053 0.000 1.139 418 Y CA 2.027 60.091 58.100 -0.060 0.000 1.123 418 Y CB -0.518 37.905 38.460 -0.061 0.000 0.980 418 Y HN 0.197 nan 8.280 nan 0.000 0.493 419 R N 0.395 120.939 120.500 0.073 0.000 2.152 419 R HA -0.099 4.241 4.340 0.001 0.000 0.232 419 R C 1.974 178.216 176.300 -0.097 0.000 1.117 419 R CA 1.252 57.342 56.100 -0.018 0.000 0.981 419 R CB -0.145 30.187 30.300 0.053 0.000 0.870 419 R HN 0.338 nan 8.270 nan 0.000 0.451 420 R N -0.586 119.858 120.500 -0.093 0.000 2.323 420 R HA 0.051 4.392 4.340 0.001 0.000 0.198 420 R C 0.774 177.005 176.300 -0.115 0.000 0.988 420 R CA 0.650 56.686 56.100 -0.107 0.000 1.041 420 R CB 0.278 30.519 30.300 -0.098 0.000 0.926 420 R HN 0.482 nan 8.270 nan 0.000 0.476 421 G N 1.871 110.573 108.800 -0.163 0.000 2.160 421 G HA2 -0.257 3.703 3.960 0.001 0.000 0.251 421 G HA3 -0.257 3.703 3.960 0.001 0.000 0.251 421 G C -0.092 174.733 174.900 -0.124 0.000 1.008 421 G CA -0.043 44.951 45.100 -0.177 0.000 0.724 421 G HN 0.097 nan 8.290 nan 0.000 0.514 422 K N -0.138 120.206 120.400 -0.093 0.000 2.258 422 K HA 0.587 4.908 4.320 0.001 0.000 0.264 422 K C 1.622 178.195 176.600 -0.045 0.000 1.007 422 K CA 0.232 56.489 56.287 -0.050 0.000 0.941 422 K CB 0.699 33.185 32.500 -0.024 0.000 0.966 422 K HN 0.431 nan 8.250 nan 0.000 0.480 423 A N 1.334 124.140 122.820 -0.023 0.000 1.968 423 A HA -0.058 4.262 4.320 0.001 0.000 0.217 423 A C 0.867 178.459 177.584 0.012 0.000 1.169 423 A CA 1.593 53.623 52.037 -0.011 0.000 0.638 423 A CB -0.277 18.720 19.000 -0.004 0.000 0.812 423 A HN 0.771 nan 8.150 nan 0.000 0.446 424 T N -4.188 110.377 114.554 0.018 0.000 2.907 424 T HA 0.583 4.934 4.350 0.001 0.000 0.292 424 T C -0.825 173.897 174.700 0.036 0.000 1.043 424 T CA -0.870 61.250 62.100 0.032 0.000 1.003 424 T CB 1.532 70.416 68.868 0.027 0.000 1.084 424 T HN 0.203 nan 8.240 nan 0.000 0.483 425 C N 1.330 120.657 119.300 0.045 0.000 2.498 425 C HA 0.783 5.244 4.460 0.001 0.000 0.316 425 C C 1.922 176.921 174.990 0.015 0.000 1.209 425 C CA -0.412 58.628 59.018 0.036 0.000 1.518 425 C CB 1.084 28.862 27.740 0.063 0.000 2.147 425 C HN 1.205 nan 8.230 nan 0.000 0.483 426 G N 1.164 109.964 108.800 -0.000 0.000 2.408 426 G HA2 0.141 4.102 3.960 0.001 0.000 0.217 426 G HA3 0.141 4.102 3.960 0.001 0.000 0.217 426 G C 0.128 175.005 174.900 -0.039 0.000 1.150 426 G CA 1.471 46.564 45.100 -0.010 0.000 0.776 426 G HN 0.896 nan 8.290 nan 0.000 0.542 427 D N -2.311 118.060 120.400 -0.050 0.000 2.825 427 D HA 0.430 5.070 4.640 0.001 0.000 0.327 427 D C -1.257 174.999 176.300 -0.074 0.000 1.277 427 D CA -0.803 53.152 54.000 -0.075 0.000 0.950 427 D CB 1.239 41.980 40.800 -0.097 0.000 1.438 427 D HN -0.049 nan 8.370 nan 0.000 0.526 428 V N 0.591 120.459 119.914 -0.077 0.000 2.407 428 V HA 0.381 4.502 4.120 0.001 0.000 0.291 428 V C -1.079 174.950 176.094 -0.107 0.000 1.018 428 V CA -0.795 61.446 62.300 -0.098 0.000 0.842 428 V CB 1.439 33.223 31.823 -0.066 0.000 0.996 428 V HN 0.469 nan 8.190 nan 0.000 0.426 429 D N 4.386 124.639 120.400 -0.244 0.000 2.373 429 D HA 0.363 5.003 4.640 0.001 0.000 0.227 429 D C -0.517 175.676 176.300 -0.179 0.000 1.091 429 D CA -0.069 53.655 54.000 -0.459 0.000 0.840 429 D CB 2.348 42.364 40.800 -1.307 0.000 1.060 429 D HN 0.251 nan 8.370 nan 0.000 0.502 430 V N 3.654 123.690 119.914 0.202 0.000 2.347 430 V HA 0.259 4.380 4.120 0.001 0.000 0.280 430 V C 0.292 176.661 176.094 0.458 0.000 1.021 430 V CA -0.852 61.601 62.300 0.255 0.000 0.847 430 V CB 1.910 33.837 31.823 0.174 0.000 0.990 430 V HN 0.400 nan 8.190 nan 0.000 0.444 431 L N 6.794 128.269 121.223 0.419 0.000 2.275 431 L HA 0.646 4.987 4.340 0.001 0.000 0.288 431 L C -0.836 176.169 176.870 0.224 0.000 1.046 431 L CA -0.191 54.873 54.840 0.375 0.000 0.805 431 L CB 0.865 43.189 42.059 0.442 0.000 1.193 431 L HN 0.554 nan 8.230 nan 0.000 0.426 432 I N 4.799 125.454 120.570 0.142 0.000 2.466 432 I HA 0.447 4.617 4.170 0.001 0.000 0.289 432 I C -0.199 175.926 176.117 0.013 0.000 1.026 432 I CA -0.207 61.120 61.300 0.044 0.000 1.078 432 I CB 2.130 40.122 38.000 -0.013 0.000 1.249 432 I HN 0.584 nan 8.210 nan 0.000 0.429 433 T N 3.536 118.059 114.554 -0.053 0.000 2.681 433 T HA 0.452 4.802 4.350 0.001 0.000 0.296 433 T C -1.836 172.806 174.700 -0.097 0.000 1.157 433 T CA -0.434 61.613 62.100 -0.088 0.000 1.025 433 T CB 1.719 70.490 68.868 -0.161 0.000 1.441 433 T HN 0.575 nan 8.240 nan 0.000 0.504 434 H N 0.682 119.654 119.070 -0.162 0.000 2.877 434 H HA 0.389 4.945 4.556 0.000 0.000 0.347 434 H C -2.324 172.754 175.328 -0.416 0.000 1.042 434 H CA -1.756 54.168 56.048 -0.207 0.000 1.276 434 H CB 2.531 32.237 29.762 -0.093 0.000 1.681 434 H HN 0.296 nan 8.280 nan 0.000 0.521 435 P HA -0.176 nan 4.420 nan 0.000 0.216 435 P C 0.867 177.813 177.300 -0.590 0.000 1.150 435 P CA 1.905 64.421 63.100 -0.972 0.000 0.843 435 P CB 0.369 31.750 31.700 -0.532 0.000 0.787 436 D N -1.783 118.553 120.400 -0.106 0.000 2.144 436 D HA -0.027 4.614 4.640 0.001 0.000 0.200 436 D C 1.472 177.715 176.300 -0.094 0.000 0.978 436 D CA 1.471 55.387 54.000 -0.140 0.000 0.833 436 D CB -1.102 39.583 40.800 -0.192 0.000 0.961 436 D HN 0.229 nan 8.370 nan 0.000 0.470 437 G N -1.696 107.075 108.800 -0.049 0.000 2.148 437 G HA2 -0.120 3.840 3.960 0.001 0.000 0.203 437 G HA3 -0.120 3.840 3.960 0.001 0.000 0.203 437 G C 1.043 176.042 174.900 0.165 0.000 0.993 437 G CA 0.693 45.841 45.100 0.079 0.000 0.661 437 G HN 0.795 nan 8.290 nan 0.000 0.518 438 R N -0.980 119.600 120.500 0.134 0.000 2.729 438 R HA 0.588 4.928 4.340 0.001 0.000 0.215 438 R C 1.862 178.159 176.300 -0.005 0.000 0.970 438 R CA 1.482 57.645 56.100 0.106 0.000 1.196 438 R CB -0.624 29.675 30.300 -0.001 0.000 1.670 438 R HN 0.732 nan 8.270 nan 0.000 0.575 439 S N 1.741 117.372 115.700 -0.114 0.000 2.803 439 S HA -0.029 4.442 4.470 0.001 0.000 0.226 439 S C 1.089 175.692 174.600 0.005 0.000 0.962 439 S CA 0.646 58.733 58.200 -0.188 0.000 0.968 439 S CB -0.537 62.326 63.200 -0.561 0.000 0.786 439 S HN 0.837 nan 8.310 nan 0.000 0.527 440 H N -0.319 118.736 119.070 -0.024 0.000 2.827 440 H HA 0.311 4.867 4.556 0.000 0.000 0.269 440 H C 0.183 175.522 175.328 0.018 0.000 1.031 440 H CA -0.491 55.569 56.048 0.021 0.000 1.202 440 H CB -0.091 29.693 29.762 0.037 0.000 1.511 440 H HN 0.187 nan 8.280 nan 0.000 0.517 441 R N 1.125 121.320 120.500 -0.509 0.000 2.489 441 R HA 0.248 4.588 4.340 0.001 0.000 0.287 441 R C 0.828 177.068 176.300 -0.099 0.000 1.053 441 R CA 0.678 56.580 56.100 -0.330 0.000 1.036 441 R CB 0.266 30.386 30.300 -0.299 0.000 0.966 441 R HN 0.503 nan 8.270 nan 0.000 0.432 442 G N 3.087 111.873 108.800 -0.022 0.000 2.305 442 G HA2 -0.264 3.697 3.960 0.001 0.000 0.287 442 G HA3 -0.264 3.697 3.960 0.001 0.000 0.287 442 G C 0.557 175.488 174.900 0.051 0.000 1.036 442 G CA 0.792 45.916 45.100 0.040 0.000 0.887 442 G HN 0.823 nan 8.290 nan 0.000 0.505 443 I N -4.899 115.701 120.570 0.051 0.000 3.645 443 I HA 0.361 4.532 4.170 0.001 0.000 0.300 443 I C 2.142 178.298 176.117 0.066 0.000 1.260 443 I CA -0.065 61.283 61.300 0.081 0.000 1.365 443 I CB -0.207 37.902 38.000 0.181 0.000 1.077 443 I HN 0.064 nan 8.210 nan 0.000 0.439 444 F N 2.982 122.981 119.950 0.082 0.000 2.115 444 F HA -0.314 4.215 4.527 0.002 0.000 0.300 444 F C 3.039 178.838 175.800 -0.002 0.000 1.092 444 F CA 2.438 60.473 58.000 0.058 0.000 1.245 444 F CB -0.203 38.841 39.000 0.074 0.000 0.995 444 F HN 0.323 nan 8.300 nan 0.000 0.481 445 S N 0.603 116.409 115.700 0.177 0.000 2.359 445 S HA -0.307 4.164 4.470 0.001 0.000 0.223 445 S C 2.317 176.890 174.600 -0.044 0.000 1.039 445 S CA 1.632 59.865 58.200 0.055 0.000 1.042 445 S CB -1.280 61.934 63.200 0.023 0.000 0.915 445 S HN 0.414 nan 8.310 nan 0.000 0.439 446 R N 1.122 121.527 120.500 -0.157 0.000 2.073 446 R HA 0.182 4.522 4.340 0.001 0.000 0.234 446 R C 2.459 178.553 176.300 -0.344 0.000 1.134 446 R CA 1.626 57.488 56.100 -0.396 0.000 0.952 446 R CB -1.831 27.956 30.300 -0.854 0.000 0.850 446 R HN 0.497 nan 8.270 nan 0.000 0.433 447 L N 0.740 121.864 121.223 -0.165 0.000 1.970 447 L HA -0.064 4.277 4.340 0.001 0.000 0.212 447 L C 2.529 179.418 176.870 0.031 0.000 1.071 447 L CA 1.952 56.836 54.840 0.073 0.000 0.751 447 L CB -0.496 41.679 42.059 0.194 0.000 0.889 447 L HN 0.433 nan 8.230 nan 0.000 0.432 448 L N -0.687 120.551 121.223 0.026 0.000 2.046 448 L HA -0.226 4.115 4.340 0.001 0.000 0.208 448 L C 2.330 179.185 176.870 -0.024 0.000 1.077 448 L CA 1.516 56.333 54.840 -0.039 0.000 0.747 448 L CB -0.962 41.066 42.059 -0.053 0.000 0.896 448 L HN 0.354 nan 8.230 nan 0.000 0.432 449 D N -0.730 119.653 120.400 -0.027 0.000 2.144 449 D HA -0.166 4.475 4.640 0.001 0.000 0.200 449 D C 2.343 178.630 176.300 -0.022 0.000 0.978 449 D CA 1.468 55.452 54.000 -0.027 0.000 0.833 449 D CB 0.095 40.867 40.800 -0.046 0.000 0.961 449 D HN 0.164 nan 8.370 nan 0.000 0.470 450 S N 0.256 115.934 115.700 -0.037 0.000 2.348 450 S HA -0.088 4.382 4.470 0.001 0.000 0.221 450 S C 2.188 176.805 174.600 0.028 0.000 1.033 450 S CA 0.631 58.825 58.200 -0.011 0.000 1.010 450 S CB -0.266 62.934 63.200 0.001 0.000 0.891 450 S HN 0.175 nan 8.310 nan 0.000 0.442 451 L N 0.709 121.962 121.223 0.049 0.000 2.191 451 L HA -0.056 4.284 4.340 0.001 0.000 0.212 451 L C 2.846 179.792 176.870 0.126 0.000 1.103 451 L CA 1.154 56.062 54.840 0.113 0.000 0.769 451 L CB -0.411 41.747 42.059 0.166 0.000 0.908 451 L HN 0.293 nan 8.230 nan 0.000 0.438 452 R N -0.885 119.655 120.500 0.067 0.000 2.115 452 R HA -0.103 4.237 4.340 0.001 0.000 0.226 452 R C 2.335 178.668 176.300 0.055 0.000 1.100 452 R CA 0.584 56.720 56.100 0.059 0.000 0.980 452 R CB -0.141 30.180 30.300 0.035 0.000 0.875 452 R HN 0.370 nan 8.270 nan 0.000 0.445 453 Q N 1.172 120.996 119.800 0.040 0.000 2.045 453 Q HA -0.220 4.121 4.340 0.001 0.000 0.206 453 Q C 1.674 177.699 176.000 0.042 0.000 0.991 453 Q CA 2.001 57.822 55.803 0.031 0.000 0.851 453 Q CB -0.179 28.569 28.738 0.017 0.000 0.911 453 Q HN 0.606 nan 8.270 nan 0.000 0.418 454 E N -0.768 119.465 120.200 0.054 0.000 2.512 454 E HA 0.145 4.496 4.350 0.001 0.000 0.195 454 E C 0.785 177.441 176.600 0.093 0.000 1.083 454 E CA 0.482 56.918 56.400 0.061 0.000 0.873 454 E CB -0.216 29.511 29.700 0.045 0.000 0.897 454 E HN 0.375 nan 8.360 nan 0.000 0.514 455 G N 1.293 110.152 108.800 0.098 0.000 2.179 455 G HA2 -0.365 3.595 3.960 0.001 0.000 0.257 455 G HA3 -0.365 3.595 3.960 0.001 0.000 0.257 455 G C 0.243 175.227 174.900 0.140 0.000 1.010 455 G CA 0.408 45.566 45.100 0.097 0.000 0.736 455 G HN 0.448 nan 8.290 nan 0.000 0.513 456 F N 0.255 120.209 119.950 0.006 0.000 2.163 456 F HA 0.334 4.862 4.527 0.001 0.000 0.297 456 F C 1.503 177.313 175.800 0.016 0.000 1.094 456 F CA 0.647 58.648 58.000 0.001 0.000 1.290 456 F CB 0.048 39.047 39.000 -0.002 0.000 1.017 456 F HN 0.156 nan 8.300 nan 0.000 0.483 457 L N 1.210 122.418 121.223 -0.026 0.000 2.331 457 L HA 0.184 4.524 4.340 0.001 0.000 0.278 457 L C 1.433 178.294 176.870 -0.015 0.000 1.106 457 L CA 0.280 55.067 54.840 -0.089 0.000 0.824 457 L CB 1.248 43.319 42.059 0.021 0.000 1.142 457 L HN 0.185 nan 8.230 nan 0.000 0.443 458 T N -2.261 112.290 114.554 -0.004 0.000 3.038 458 T HA 0.194 4.544 4.350 0.001 0.000 0.244 458 T C 0.155 174.919 174.700 0.107 0.000 1.016 458 T CA -0.009 62.143 62.100 0.085 0.000 1.098 458 T CB 0.284 69.270 68.868 0.197 0.000 0.954 458 T HN 0.562 nan 8.240 nan 0.000 0.469 459 D N 0.663 121.120 120.400 0.096 0.000 2.661 459 D HA 0.546 5.187 4.640 0.001 0.000 0.228 459 D C -1.899 174.440 176.300 0.066 0.000 1.210 459 D CA -0.678 53.374 54.000 0.087 0.000 0.826 459 D CB 1.570 42.435 40.800 0.109 0.000 1.542 459 D HN 0.020 nan 8.370 nan 0.000 0.447 460 D N 1.060 121.484 120.400 0.041 0.000 2.278 460 D HA 0.348 4.988 4.640 0.001 0.000 0.245 460 D C 0.425 176.649 176.300 -0.127 0.000 1.052 460 D CA -0.439 53.550 54.000 -0.017 0.000 0.834 460 D CB 2.292 43.149 40.800 0.095 0.000 1.194 460 D HN 0.264 nan 8.370 nan 0.000 0.481 461 L N 0.598 121.642 121.223 -0.298 0.000 2.349 461 L HA 0.228 4.568 4.340 0.001 0.000 0.200 461 L C 0.282 177.058 176.870 -0.156 0.000 1.064 461 L CA 0.442 55.098 54.840 -0.306 0.000 0.821 461 L CB 0.482 42.082 42.059 -0.766 0.000 1.027 461 L HN 0.114 nan 8.230 nan 0.000 0.476 462 V N -0.473 119.303 119.914 -0.230 0.000 2.488 462 V HA 0.428 4.549 4.120 0.001 0.000 0.293 462 V C -0.786 175.201 176.094 -0.179 0.000 1.027 462 V CA -0.311 61.923 62.300 -0.110 0.000 0.862 462 V CB 1.579 33.395 31.823 -0.011 0.000 1.008 462 V HN 0.140 nan 8.190 nan 0.000 0.428 463 S N 4.146 119.797 115.700 -0.082 0.000 2.357 463 S HA 0.225 4.696 4.470 0.001 0.000 0.209 463 S C -0.677 173.903 174.600 -0.033 0.000 0.981 463 S CA -0.466 57.706 58.200 -0.047 0.000 1.106 463 S CB 0.870 64.134 63.200 0.107 0.000 1.266 463 S HN 0.803 nan 8.310 nan 0.000 0.410 464 Q N 2.971 122.735 119.800 -0.060 0.000 2.664 464 Q HA 0.228 4.569 4.340 0.001 0.000 0.223 464 Q C 0.616 176.601 176.000 -0.026 0.000 1.298 464 Q CA -0.003 55.783 55.803 -0.027 0.000 0.965 464 Q CB 0.271 28.998 28.738 -0.018 0.000 1.510 464 Q HN 0.708 nan 8.270 nan 0.000 0.567 465 E N 1.306 121.503 120.200 -0.004 0.000 2.385 465 E HA -0.122 4.228 4.350 0.001 0.000 0.194 465 E C 0.973 177.589 176.600 0.028 0.000 1.013 465 E CA 0.338 56.748 56.400 0.017 0.000 0.866 465 E CB 0.441 30.160 29.700 0.030 0.000 0.832 465 E HN 0.620 nan 8.360 nan 0.000 0.500 466 E N 1.074 121.287 120.200 0.021 0.000 2.478 466 E HA -0.088 4.262 4.350 0.001 0.000 0.198 466 E C 0.373 176.988 176.600 0.024 0.000 1.046 466 E CA 0.396 56.809 56.400 0.021 0.000 0.870 466 E CB -0.130 29.580 29.700 0.017 0.000 0.818 466 E HN 0.032 nan 8.360 nan 0.000 0.527 467 N N 0.670 119.387 118.700 0.028 0.000 2.417 467 N HA 0.160 4.901 4.740 0.001 0.000 0.274 467 N C 0.547 176.090 175.510 0.054 0.000 0.987 467 N CA 0.028 53.098 53.050 0.034 0.000 0.912 467 N CB 1.666 40.170 38.487 0.029 0.000 1.177 467 N HN 0.067 nan 8.380 nan 0.000 0.490 468 G N 1.712 110.543 108.800 0.052 0.000 2.679 468 G HA2 -0.132 3.828 3.960 0.001 0.000 0.212 468 G HA3 -0.132 3.828 3.960 0.001 0.000 0.212 468 G C 0.782 175.732 174.900 0.085 0.000 1.137 468 G CA 0.473 45.612 45.100 0.065 0.000 0.787 468 G HN 0.558 nan 8.290 nan 0.000 0.534 469 Q N 0.065 119.913 119.800 0.080 0.000 2.246 469 Q HA 0.124 4.464 4.340 0.001 0.000 0.202 469 Q C 0.740 176.820 176.000 0.135 0.000 0.883 469 Q CA -0.231 55.628 55.803 0.094 0.000 0.952 469 Q CB 0.155 28.930 28.738 0.063 0.000 1.078 469 Q HN 0.647 nan 8.270 nan 0.000 0.493 470 Q N 1.052 120.945 119.800 0.154 0.000 2.269 470 Q HA -0.109 4.231 4.340 0.001 0.000 0.300 470 Q C 0.459 176.638 176.000 0.298 0.000 1.070 470 Q CA 0.681 56.561 55.803 0.127 0.000 0.957 470 Q CB 0.584 29.325 28.738 0.005 0.000 1.131 470 Q HN 0.281 nan 8.270 nan 0.000 0.377 471 Q N 2.597 122.517 119.800 0.200 0.000 2.396 471 Q HA 0.067 4.407 4.340 0.001 0.000 0.220 471 Q C -0.404 175.791 176.000 0.326 0.000 0.900 471 Q CA 0.632 56.615 55.803 0.300 0.000 0.925 471 Q CB 0.631 29.473 28.738 0.173 0.000 1.065 471 Q HN 0.535 nan 8.270 nan 0.000 0.535 472 K N -1.089 119.350 120.400 0.065 0.000 2.480 472 K HA 0.464 4.784 4.320 0.001 0.000 0.258 472 K C -1.675 174.822 176.600 -0.171 0.000 0.990 472 K CA -0.995 55.329 56.287 0.062 0.000 0.857 472 K CB 1.571 34.115 32.500 0.074 0.000 1.384 472 K HN -0.118 nan 8.250 nan 0.000 0.446 473 Y N 1.718 121.966 120.300 -0.086 0.000 2.354 473 Y HA 0.494 5.045 4.550 0.002 0.000 0.330 473 Y C -1.972 173.951 175.900 0.038 0.000 1.011 473 Y CA -0.945 57.096 58.100 -0.099 0.000 1.099 473 Y CB 1.510 39.955 38.460 -0.027 0.000 1.179 473 Y HN 0.569 nan 8.280 nan 0.000 0.442 474 L N 7.245 128.005 121.223 -0.771 0.000 2.343 474 L HA 0.875 5.215 4.340 0.001 0.000 0.278 474 L C 0.116 176.405 176.870 -0.968 0.000 0.996 474 L CA -0.541 53.953 54.840 -0.576 0.000 0.831 474 L CB 1.483 43.402 42.059 -0.233 0.000 1.232 474 L HN 0.905 nan 8.230 nan 0.000 0.413 475 G N 2.333 110.705 108.800 -0.714 0.000 2.815 475 G HA2 0.707 4.668 3.960 0.001 0.000 0.305 475 G HA3 0.707 4.668 3.960 0.001 0.000 0.305 475 G C -1.658 173.133 174.900 -0.183 0.000 1.277 475 G CA -0.420 44.422 45.100 -0.430 0.000 0.795 475 G HN 0.189 nan 8.290 nan 0.000 0.528 476 V N -0.126 119.756 119.914 -0.052 0.000 2.656 476 V HA 0.638 4.758 4.120 0.001 0.000 0.307 476 V C 0.119 176.145 176.094 -0.113 0.000 1.051 476 V CA -0.704 61.552 62.300 -0.073 0.000 0.893 476 V CB 0.719 32.524 31.823 -0.030 0.000 0.999 476 V HN 1.377 nan 8.190 nan 0.000 0.426 477 C N 3.284 122.434 119.300 -0.249 0.000 3.154 477 C HA 0.989 5.449 4.460 0.001 0.000 0.312 477 C C -0.665 174.036 174.990 -0.481 0.000 1.349 477 C CA -0.952 57.726 59.018 -0.567 0.000 1.518 477 C CB 2.062 29.082 27.740 -1.200 0.000 1.934 477 C HN 1.083 nan 8.230 nan 0.000 0.462 478 R N 1.188 121.364 120.500 -0.539 0.000 2.515 478 R HA 0.623 4.963 4.340 0.001 0.000 0.278 478 R C -1.432 174.818 176.300 -0.083 0.000 1.107 478 R CA -0.591 55.313 56.100 -0.327 0.000 0.945 478 R CB 1.150 31.147 30.300 -0.505 0.000 1.219 478 R HN 0.937 nan 8.270 nan 0.000 0.434 479 L N 4.750 126.006 121.223 0.054 0.000 2.473 479 L HA 0.340 4.680 4.340 0.001 0.000 0.268 479 L C -1.802 175.113 176.870 0.075 0.000 1.215 479 L CA -1.700 53.240 54.840 0.167 0.000 0.823 479 L CB 0.413 42.549 42.059 0.128 0.000 1.099 479 L HN 0.496 nan 8.230 nan 0.000 0.483 480 P HA 0.333 nan 4.420 nan 0.000 0.274 480 P C -0.194 177.122 177.300 0.026 0.000 1.246 480 P CA 0.109 63.235 63.100 0.044 0.000 0.795 480 P CB 0.809 32.535 31.700 0.042 0.000 1.006 481 G N 0.586 109.397 108.800 0.018 0.000 2.661 481 G HA2 -0.007 3.953 3.960 0.001 0.000 0.685 481 G HA3 -0.007 3.953 3.960 0.001 0.000 0.685 481 G C -2.937 171.970 174.900 0.012 0.000 1.298 481 G CA -0.843 44.266 45.100 0.015 0.000 0.855 481 G HN 0.588 nan 8.290 nan 0.000 0.560 482 P HA 0.502 nan 4.420 nan 0.000 0.279 482 P C 0.951 178.260 177.300 0.015 0.000 1.252 482 P CA 1.204 64.313 63.100 0.014 0.000 0.811 482 P CB 0.974 32.683 31.700 0.015 0.000 1.035 483 G N 0.746 109.557 108.800 0.018 0.000 2.179 483 G HA2 -0.193 3.767 3.960 0.001 0.000 0.257 483 G HA3 -0.193 3.767 3.960 0.001 0.000 0.257 483 G C 0.170 175.082 174.900 0.019 0.000 1.010 483 G CA -0.225 44.888 45.100 0.021 0.000 0.736 483 G HN 0.602 nan 8.290 nan 0.000 0.513 484 R N -0.061 120.444 120.500 0.009 0.000 2.407 484 R HA 0.571 4.911 4.340 0.001 0.000 0.303 484 R C 0.433 176.722 176.300 -0.017 0.000 0.981 484 R CA -0.623 55.473 56.100 -0.007 0.000 0.905 484 R CB 0.951 31.235 30.300 -0.025 0.000 1.099 484 R HN 0.213 nan 8.270 nan 0.000 0.459 485 R N 1.229 121.726 120.500 -0.005 0.000 2.643 485 R HA 0.337 4.677 4.340 0.001 0.000 0.272 485 R C -0.240 176.040 176.300 -0.033 0.000 0.995 485 R CA -1.064 55.056 56.100 0.033 0.000 1.032 485 R CB 0.437 30.781 30.300 0.074 0.000 1.126 485 R HN 0.535 nan 8.270 nan 0.000 0.505 486 H N 1.179 120.241 119.070 -0.012 0.000 2.722 486 H HA 0.252 4.809 4.556 0.001 0.000 0.328 486 H C 0.144 175.441 175.328 -0.052 0.000 1.067 486 H CA 0.398 56.389 56.048 -0.096 0.000 1.447 486 H CB 0.595 30.195 29.762 -0.272 0.000 1.469 486 H HN -0.046 nan 8.280 nan 0.000 0.544 487 R N 2.561 123.055 120.500 -0.011 0.000 2.740 487 R HA 0.417 4.758 4.340 0.001 0.000 0.282 487 R C -0.134 176.091 176.300 -0.124 0.000 0.969 487 R CA -0.976 55.100 56.100 -0.040 0.000 0.918 487 R CB 1.582 31.854 30.300 -0.047 0.000 1.175 487 R HN 0.657 nan 8.270 nan 0.000 0.464 488 R N 1.182 121.550 120.500 -0.220 0.000 2.389 488 R HA 0.311 4.651 4.340 0.001 0.000 0.295 488 R C -0.304 175.897 176.300 -0.165 0.000 1.075 488 R CA -0.550 55.347 56.100 -0.338 0.000 1.005 488 R CB 0.511 30.509 30.300 -0.504 0.000 0.987 488 R HN 0.190 nan 8.270 nan 0.000 0.452 489 L N 2.857 124.013 121.223 -0.112 0.000 2.381 489 L HA 0.415 4.755 4.340 0.001 0.000 0.274 489 L C -1.530 175.398 176.870 0.096 0.000 0.988 489 L CA -0.448 54.412 54.840 0.032 0.000 0.824 489 L CB 1.993 44.122 42.059 0.117 0.000 1.263 489 L HN 0.506 nan 8.230 nan 0.000 0.410 490 D N 6.510 127.008 120.400 0.162 0.000 2.593 490 D HA 0.520 5.160 4.640 0.001 0.000 0.251 490 D C -0.613 175.963 176.300 0.459 0.000 1.140 490 D CA 0.209 54.376 54.000 0.279 0.000 0.855 490 D CB 2.162 43.133 40.800 0.287 0.000 1.267 490 D HN 0.426 nan 8.370 nan 0.000 0.532 491 I N 2.640 123.518 120.570 0.512 0.000 2.465 491 I HA 0.465 4.636 4.170 0.001 0.000 0.291 491 I C -0.002 176.420 176.117 0.508 0.000 1.014 491 I CA -1.055 60.564 61.300 0.531 0.000 1.093 491 I CB 1.920 40.243 38.000 0.539 0.000 1.267 491 I HN 0.241 nan 8.210 nan 0.000 0.431 492 I N 3.738 124.514 120.570 0.345 0.000 2.545 492 I HA 0.690 4.860 4.170 0.001 0.000 0.292 492 I C -1.195 175.022 176.117 0.167 0.000 1.040 492 I CA -0.933 60.503 61.300 0.226 0.000 1.068 492 I CB 2.132 40.031 38.000 -0.168 0.000 1.251 492 I HN 0.138 nan 8.210 nan 0.000 0.424 493 V N 6.224 126.238 119.914 0.167 0.000 2.409 493 V HA 0.609 4.729 4.120 0.001 0.000 0.291 493 V C 0.079 176.256 176.094 0.139 0.000 1.020 493 V CA -0.509 61.809 62.300 0.030 0.000 0.848 493 V CB 1.660 33.341 31.823 -0.238 0.000 0.990 493 V HN 0.694 nan 8.190 nan 0.000 0.430 494 V N 3.805 123.775 119.914 0.094 0.000 3.001 494 V HA 0.807 4.927 4.120 0.001 0.000 0.314 494 V C -2.737 173.261 176.094 -0.159 0.000 1.099 494 V CA -2.636 59.708 62.300 0.074 0.000 0.989 494 V CB 2.451 34.322 31.823 0.080 0.000 1.040 494 V HN 0.648 nan 8.190 nan 0.000 0.434 495 P HA 0.108 nan 4.420 nan 0.000 0.275 495 P C -0.096 177.109 177.300 -0.159 0.000 1.227 495 P CA 0.110 62.941 63.100 -0.449 0.000 0.781 495 P CB 0.765 32.487 31.700 0.037 0.000 0.906 496 Y N 3.167 123.302 120.300 -0.275 0.000 2.193 496 Y HA -0.278 4.272 4.550 0.001 0.000 0.285 496 Y C 2.554 178.475 175.900 0.034 0.000 1.166 496 Y CA 2.713 60.747 58.100 -0.111 0.000 1.181 496 Y CB -0.845 37.554 38.460 -0.101 0.000 0.976 496 Y HN 0.418 nan 8.280 nan 0.000 0.520 497 S N -0.786 114.940 115.700 0.043 0.000 2.442 497 S HA -0.188 4.282 4.470 0.001 0.000 0.236 497 S C 1.377 175.972 174.600 -0.010 0.000 1.007 497 S CA 1.548 59.754 58.200 0.009 0.000 0.965 497 S CB -0.394 62.840 63.200 0.057 0.000 0.773 497 S HN 0.673 nan 8.310 nan 0.000 0.504 498 E N -0.314 119.897 120.200 0.018 0.000 2.476 498 E HA 0.236 4.587 4.350 0.001 0.000 0.196 498 E C 0.807 177.442 176.600 0.060 0.000 1.029 498 E CA -0.404 56.022 56.400 0.043 0.000 0.896 498 E CB -0.085 29.669 29.700 0.091 0.000 1.012 498 E HN 0.466 nan 8.360 nan 0.000 0.475 499 F N 2.537 122.380 119.950 -0.178 0.000 2.063 499 F HA -0.306 4.221 4.527 0.000 0.000 0.298 499 F C 2.182 177.932 175.800 -0.083 0.000 1.109 499 F CA 1.841 59.738 58.000 -0.172 0.000 1.212 499 F CB -0.596 38.168 39.000 -0.393 0.000 0.973 499 F HN 0.049 nan 8.300 nan 0.000 0.480 500 A N -0.651 122.032 122.820 -0.227 0.000 1.877 500 A HA -0.226 4.094 4.320 0.001 0.000 0.216 500 A C 2.465 179.967 177.584 -0.137 0.000 1.186 500 A CA 1.871 53.750 52.037 -0.263 0.000 0.620 500 A CB -1.638 17.284 19.000 -0.129 0.000 0.822 500 A HN 0.560 nan 8.150 nan 0.000 0.443 501 C N -1.017 118.243 119.300 -0.066 0.000 2.425 501 C HA 0.064 4.524 4.460 0.001 0.000 0.277 501 C C 3.313 178.309 174.990 0.010 0.000 1.280 501 C CA 0.736 59.736 59.018 -0.030 0.000 1.744 501 C CB -1.386 26.338 27.740 -0.026 0.000 1.989 501 C HN 0.696 nan 8.230 nan 0.000 0.491 502 A N 0.093 122.917 122.820 0.007 0.000 1.873 502 A HA -0.117 4.204 4.320 0.001 0.000 0.215 502 A C 2.034 179.702 177.584 0.141 0.000 1.186 502 A CA 1.590 53.673 52.037 0.077 0.000 0.616 502 A CB -0.659 18.388 19.000 0.078 0.000 0.823 502 A HN 0.476 nan 8.150 nan 0.000 0.442 503 L N -0.698 120.518 121.223 -0.012 0.000 2.017 503 L HA -0.110 4.230 4.340 0.001 0.000 0.208 503 L C 2.257 179.154 176.870 0.045 0.000 1.073 503 L CA 2.038 56.858 54.840 -0.034 0.000 0.745 503 L CB -0.651 41.197 42.059 -0.350 0.000 0.894 503 L HN 0.361 nan 8.230 nan 0.000 0.432 504 L N -1.240 120.003 121.223 0.034 0.000 2.017 504 L HA -0.243 4.098 4.340 0.001 0.000 0.208 504 L C 2.436 179.380 176.870 0.123 0.000 1.073 504 L CA 2.193 57.080 54.840 0.079 0.000 0.745 504 L CB -1.096 40.986 42.059 0.039 0.000 0.894 504 L HN 0.531 nan 8.230 nan 0.000 0.432 505 Y N -0.975 119.348 120.300 0.040 0.000 2.089 505 Y HA -0.296 4.253 4.550 -0.000 0.000 0.282 505 Y C 2.247 178.264 175.900 0.194 0.000 1.139 505 Y CA 1.915 60.055 58.100 0.066 0.000 1.123 505 Y CB -0.921 37.539 38.460 -0.000 0.000 0.980 505 Y HN 0.194 nan 8.280 nan 0.000 0.493 506 F N 0.953 120.652 119.950 -0.418 0.000 2.408 506 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 506 F C 2.189 177.844 175.800 -0.241 0.000 1.090 506 F CA 1.603 59.328 58.000 -0.459 0.000 1.427 506 F CB -0.845 38.098 39.000 -0.094 0.000 1.070 506 F HN 0.140 nan 8.300 nan 0.000 0.549 507 T N -0.756 113.785 114.554 -0.021 0.000 3.009 507 T HA 0.268 4.618 4.350 0.001 0.000 0.258 507 T C 1.387 176.037 174.700 -0.084 0.000 1.063 507 T CA 0.754 62.819 62.100 -0.060 0.000 1.139 507 T CB -0.672 68.184 68.868 -0.020 0.000 0.890 507 T HN 0.463 nan 8.240 nan 0.000 0.471 508 G N 1.824 110.599 108.800 -0.042 0.000 2.564 508 G HA2 -0.296 3.664 3.960 0.001 0.000 0.273 508 G HA3 -0.296 3.664 3.960 0.001 0.000 0.273 508 G C 0.441 175.333 174.900 -0.013 0.000 1.242 508 G CA 0.099 45.210 45.100 0.018 0.000 0.951 508 G HN 1.006 nan 8.290 nan 0.000 0.564 509 S N 0.100 115.791 115.700 -0.016 0.000 2.612 509 S HA 0.554 5.024 4.470 0.001 0.000 0.253 509 S C 1.947 176.628 174.600 0.136 0.000 1.346 509 S CA 0.901 59.144 58.200 0.072 0.000 0.976 509 S CB 0.928 64.206 63.200 0.129 0.000 0.949 509 S HN 2.314 nan 8.310 nan 0.000 0.584 510 A N 0.347 123.240 122.820 0.121 0.000 1.877 510 A HA -0.159 4.161 4.320 0.001 0.000 0.216 510 A C 2.271 179.949 177.584 0.157 0.000 1.186 510 A CA 1.770 53.879 52.037 0.120 0.000 0.620 510 A CB -1.650 17.419 19.000 0.114 0.000 0.822 510 A HN 1.042 nan 8.150 nan 0.000 0.443 511 H N -1.672 117.487 119.070 0.148 0.000 2.421 511 H HA -0.155 4.401 4.556 0.000 0.000 0.298 511 H C 1.911 177.358 175.328 0.198 0.000 1.087 511 H CA 1.904 58.071 56.048 0.197 0.000 1.330 511 H CB -0.296 29.631 29.762 0.273 0.000 1.388 511 H HN 0.543 nan 8.280 nan 0.000 0.526 512 F N 1.673 121.664 119.950 0.069 0.000 2.102 512 F HA -0.219 4.309 4.527 0.000 0.000 0.298 512 F C 2.211 177.832 175.800 -0.298 0.000 1.105 512 F CA 1.474 59.260 58.000 -0.357 0.000 1.239 512 F CB -0.259 38.377 39.000 -0.607 0.000 0.991 512 F HN 0.069 nan 8.300 nan 0.000 0.474 513 N N 0.865 119.446 118.700 -0.199 0.000 2.061 513 N HA -0.191 4.549 4.740 0.001 0.000 0.193 513 N C 1.858 177.218 175.510 -0.250 0.000 1.030 513 N CA 1.744 54.651 53.050 -0.237 0.000 0.856 513 N CB -0.504 37.985 38.487 0.002 0.000 1.023 513 N HN 0.372 nan 8.380 nan 0.000 0.424 514 R N 0.216 120.616 120.500 -0.167 0.000 2.081 514 R HA 0.043 4.383 4.340 0.001 0.000 0.235 514 R C 2.289 178.463 176.300 -0.210 0.000 1.131 514 R CA 1.346 57.356 56.100 -0.150 0.000 0.960 514 R CB -0.276 29.956 30.300 -0.114 0.000 0.856 514 R HN 0.148 nan 8.270 nan 0.000 0.436 515 S N 0.998 116.528 115.700 -0.283 0.000 2.368 515 S HA -0.147 4.323 4.470 0.001 0.000 0.224 515 S C 1.860 176.307 174.600 -0.254 0.000 1.029 515 S CA 1.243 59.324 58.200 -0.198 0.000 0.988 515 S CB -0.113 63.091 63.200 0.005 0.000 0.838 515 S HN 0.292 nan 8.310 nan 0.000 0.462 516 M N 1.204 120.520 119.600 -0.474 0.000 2.175 516 M HA -0.053 4.427 4.480 0.001 0.000 0.264 516 M C 2.017 178.141 176.300 -0.293 0.000 1.063 516 M CA 1.329 56.340 55.300 -0.481 0.000 1.119 516 M CB -0.018 32.110 32.600 -0.787 0.000 1.377 516 M HN 0.114 nan 8.290 nan 0.000 0.415 517 R N -0.179 120.175 120.500 -0.243 0.000 2.115 517 R HA 0.009 4.350 4.340 0.001 0.000 0.226 517 R C 2.266 178.497 176.300 -0.115 0.000 1.100 517 R CA 1.171 57.179 56.100 -0.154 0.000 0.980 517 R CB -0.483 29.748 30.300 -0.116 0.000 0.875 517 R HN 0.450 nan 8.270 nan 0.000 0.445 518 A N 1.399 124.151 122.820 -0.113 0.000 1.933 518 A HA -0.149 4.171 4.320 0.001 0.000 0.218 518 A C 2.069 179.611 177.584 -0.071 0.000 1.175 518 A CA 1.018 53.007 52.037 -0.081 0.000 0.628 518 A CB -0.376 18.580 19.000 -0.074 0.000 0.814 518 A HN 0.230 nan 8.150 nan 0.000 0.444 519 L N -0.234 120.938 121.223 -0.084 0.000 2.056 519 L HA 0.001 4.342 4.340 0.001 0.000 0.207 519 L C 2.614 179.445 176.870 -0.064 0.000 1.078 519 L CA 2.167 56.969 54.840 -0.064 0.000 0.749 519 L CB -0.842 41.176 42.059 -0.068 0.000 0.901 519 L HN 0.318 nan 8.230 nan 0.000 0.433 520 A N -0.409 122.359 122.820 -0.086 0.000 1.940 520 A HA -0.277 4.043 4.320 0.001 0.000 0.219 520 A C 2.466 180.018 177.584 -0.053 0.000 1.176 520 A CA 2.007 54.000 52.037 -0.073 0.000 0.631 520 A CB -0.674 18.272 19.000 -0.091 0.000 0.814 520 A HN 0.545 nan 8.150 nan 0.000 0.446 521 K N -0.145 120.223 120.400 -0.053 0.000 2.148 521 K HA -0.145 4.175 4.320 0.001 0.000 0.204 521 K C 1.987 178.567 176.600 -0.034 0.000 1.050 521 K CA 1.887 58.150 56.287 -0.041 0.000 0.942 521 K CB -0.352 32.123 32.500 -0.041 0.000 0.724 521 K HN 0.611 nan 8.250 nan 0.000 0.446 522 T N -1.276 113.256 114.554 -0.036 0.000 2.962 522 T HA -0.038 4.312 4.350 0.001 0.000 0.270 522 T C 1.123 175.809 174.700 -0.023 0.000 1.088 522 T CA 0.840 62.923 62.100 -0.029 0.000 1.127 522 T CB -0.055 68.797 68.868 -0.027 0.000 0.883 522 T HN 0.202 nan 8.240 nan 0.000 0.493 523 K N 1.023 121.409 120.400 -0.024 0.000 2.570 523 K HA 0.421 4.741 4.320 0.001 0.000 0.210 523 K C 1.212 177.802 176.600 -0.017 0.000 1.048 523 K CA 0.066 56.343 56.287 -0.018 0.000 1.167 523 K CB 0.157 32.646 32.500 -0.017 0.000 0.892 523 K HN 0.421 nan 8.250 nan 0.000 0.480 524 G N 1.730 110.519 108.800 -0.018 0.000 2.203 524 G HA2 -0.314 3.647 3.960 0.001 0.000 0.263 524 G HA3 -0.314 3.647 3.960 0.001 0.000 0.263 524 G C 0.136 175.026 174.900 -0.017 0.000 1.012 524 G CA 0.809 45.900 45.100 -0.016 0.000 0.749 524 G HN 0.276 nan 8.290 nan 0.000 0.512 525 M N -0.479 119.108 119.600 -0.023 0.000 2.872 525 M HA 0.705 5.185 4.480 0.001 0.000 0.290 525 M C 0.414 176.696 176.300 -0.030 0.000 1.180 525 M CA -0.326 54.959 55.300 -0.025 0.000 0.839 525 M CB 2.297 34.879 32.600 -0.030 0.000 1.667 525 M HN 0.606 nan 8.290 nan 0.000 0.512 526 S N 0.928 116.608 115.700 -0.033 0.000 2.566 526 S HA 0.730 5.201 4.470 0.001 0.000 0.273 526 S C -1.641 172.934 174.600 -0.042 0.000 1.157 526 S CA -0.896 57.282 58.200 -0.035 0.000 0.938 526 S CB 1.714 64.900 63.200 -0.024 0.000 1.087 526 S HN 0.619 nan 8.310 nan 0.000 0.474 527 L N 2.828 124.018 121.223 -0.056 0.000 2.365 527 L HA 0.935 5.275 4.340 0.001 0.000 0.273 527 L C -0.338 176.495 176.870 -0.062 0.000 1.000 527 L CA 0.359 55.158 54.840 -0.068 0.000 0.819 527 L CB 1.950 43.945 42.059 -0.106 0.000 1.284 527 L HN 1.205 nan 8.230 nan 0.000 0.418 528 S N 2.277 117.942 115.700 -0.058 0.000 2.688 528 S HA 0.447 4.918 4.470 0.001 0.000 0.275 528 S C 0.311 174.837 174.600 -0.124 0.000 1.175 528 S CA -0.112 58.037 58.200 -0.085 0.000 0.818 528 S CB 1.021 64.191 63.200 -0.049 0.000 1.157 528 S HN 0.698 nan 8.310 nan 0.000 0.482 529 E N 0.435 120.465 120.200 -0.284 0.000 2.338 529 E HA -0.157 4.193 4.350 0.001 0.000 0.197 529 E C 0.903 177.321 176.600 -0.302 0.000 1.007 529 E CA 1.112 57.295 56.400 -0.362 0.000 0.849 529 E CB -0.499 28.694 29.700 -0.845 0.000 0.774 529 E HN 0.741 nan 8.360 nan 0.000 0.506 530 H N 0.982 119.989 119.070 -0.104 0.000 2.451 530 H HA 0.460 5.016 4.556 0.000 0.000 0.294 530 H C 1.034 176.338 175.328 -0.040 0.000 1.028 530 H CA 1.108 57.120 56.048 -0.060 0.000 1.349 530 H CB 0.782 30.512 29.762 -0.053 0.000 1.444 530 H HN 0.288 nan 8.280 nan 0.000 0.538 531 A N 0.241 123.104 122.820 0.072 0.000 2.544 531 A HA 0.403 4.724 4.320 0.001 0.000 0.291 531 A C -2.037 175.546 177.584 -0.002 0.000 1.055 531 A CA -0.689 51.365 52.037 0.028 0.000 0.651 531 A CB 0.671 19.693 19.000 0.036 0.000 1.296 531 A HN 0.075 nan 8.150 nan 0.000 0.431 532 L N 0.894 122.109 121.223 -0.012 0.000 2.305 532 L HA 0.808 5.148 4.340 0.001 0.000 0.284 532 L C -0.327 176.534 176.870 -0.015 0.000 1.013 532 L CA 0.286 55.110 54.840 -0.026 0.000 0.819 532 L CB 1.609 43.645 42.059 -0.037 0.000 1.227 532 L HN 0.664 nan 8.230 nan 0.000 0.417 533 S N 2.253 117.943 115.700 -0.017 0.000 2.607 533 S HA 0.768 5.238 4.470 0.001 0.000 0.303 533 S C -0.560 174.032 174.600 -0.014 0.000 1.086 533 S CA -0.542 57.651 58.200 -0.012 0.000 0.995 533 S CB 1.916 65.111 63.200 -0.009 0.000 1.084 533 S HN 0.748 nan 8.310 nan 0.000 0.507 534 T N -0.022 114.526 114.554 -0.010 0.000 2.916 534 T HA 0.591 4.941 4.350 0.001 0.000 0.292 534 T C -0.215 174.481 174.700 -0.008 0.000 1.055 534 T CA 0.347 62.441 62.100 -0.009 0.000 1.009 534 T CB 0.964 69.829 68.868 -0.006 0.000 1.118 534 T HN 1.609 nan 8.240 nan 0.000 0.497 535 A N 1.544 124.359 122.820 -0.008 0.000 2.869 535 A HA -0.084 4.237 4.320 0.001 0.000 0.280 535 A C 0.331 177.911 177.584 -0.007 0.000 1.458 535 A CA 0.712 52.745 52.037 -0.006 0.000 0.776 535 A CB -2.656 16.341 19.000 -0.004 0.000 1.028 535 A HN 0.952 nan 8.150 nan 0.000 0.547 536 V N -0.225 119.684 119.914 -0.009 0.000 2.775 536 V HA 0.331 4.451 4.120 0.001 0.000 0.299 536 V C 0.979 177.069 176.094 -0.007 0.000 1.062 536 V CA 0.096 62.391 62.300 -0.009 0.000 1.063 536 V CB 1.688 33.505 31.823 -0.011 0.000 0.994 536 V HN 0.558 nan 8.190 nan 0.000 0.483 537 V N 6.128 126.039 119.914 -0.006 0.000 2.364 537 V HA 0.461 4.581 4.120 0.001 0.000 0.272 537 V C 0.267 176.360 176.094 -0.002 0.000 1.036 537 V CA -0.474 61.823 62.300 -0.004 0.000 0.880 537 V CB 0.820 32.641 31.823 -0.004 0.000 0.991 537 V HN 0.798 nan 8.190 nan 0.000 0.460 538 R N 3.148 123.648 120.500 0.001 0.000 2.740 538 R HA 0.466 4.806 4.340 0.001 0.000 0.282 538 R C -0.344 175.966 176.300 0.016 0.000 0.969 538 R CA -0.841 55.263 56.100 0.006 0.000 0.918 538 R CB 2.001 32.304 30.300 0.004 0.000 1.175 538 R HN 0.876 nan 8.270 nan 0.000 0.464 539 N N -0.474 118.243 118.700 0.028 0.000 2.322 539 N HA 0.028 4.768 4.740 0.001 0.000 0.270 539 N C 0.452 176.016 175.510 0.091 0.000 1.286 539 N CA -0.360 52.721 53.050 0.052 0.000 0.948 539 N CB 0.005 38.517 38.487 0.042 0.000 1.164 539 N HN 0.339 nan 8.380 nan 0.000 0.551 540 T N -1.409 113.236 114.554 0.151 0.000 3.098 540 T HA -0.075 4.275 4.350 0.001 0.000 0.266 540 T C 0.187 174.921 174.700 0.056 0.000 1.145 540 T CA 1.254 63.417 62.100 0.106 0.000 1.092 540 T CB -0.510 68.411 68.868 0.089 0.000 0.908 540 T HN 0.501 nan 8.240 nan 0.000 0.526 541 H N -0.295 118.761 119.070 -0.025 0.000 2.586 541 H HA 0.439 4.995 4.556 -0.000 0.000 0.273 541 H C 1.730 177.037 175.328 -0.034 0.000 0.997 541 H CA -0.319 55.710 56.048 -0.030 0.000 1.177 541 H CB 0.009 29.757 29.762 -0.024 0.000 1.471 541 H HN 0.348 nan 8.280 nan 0.000 0.538 542 G N -0.244 108.603 108.800 0.077 0.000 2.148 542 G HA2 -0.295 3.666 3.960 0.001 0.000 0.254 542 G HA3 -0.295 3.666 3.960 0.001 0.000 0.254 542 G C 0.644 175.560 174.900 0.026 0.000 0.981 542 G CA 0.081 45.197 45.100 0.027 0.000 0.670 542 G HN 0.787 nan 8.290 nan 0.000 0.528 543 C N 0.933 120.257 119.300 0.040 0.000 2.452 543 C HA 0.789 5.250 4.460 0.001 0.000 0.379 543 C C 1.026 176.019 174.990 0.006 0.000 1.275 543 C CA -0.070 58.959 59.018 0.018 0.000 2.056 543 C CB 0.371 28.117 27.740 0.010 0.000 2.506 543 C HN 0.626 nan 8.230 nan 0.000 0.560 544 K N 3.739 124.139 120.400 0.001 0.000 2.307 544 K HA 0.388 4.708 4.320 0.001 0.000 0.285 544 K C 0.882 177.478 176.600 -0.006 0.000 1.073 544 K CA 0.663 56.948 56.287 -0.004 0.000 0.996 544 K CB 0.118 32.614 32.500 -0.006 0.000 0.994 544 K HN 0.869 nan 8.250 nan 0.000 0.452 545 V N 3.564 123.474 119.914 -0.006 0.000 2.490 545 V HA 0.200 4.320 4.120 0.001 0.000 0.238 545 V C 0.996 177.084 176.094 -0.009 0.000 1.056 545 V CA 1.296 63.590 62.300 -0.010 0.000 1.075 545 V CB -0.381 31.437 31.823 -0.009 0.000 0.746 545 V HN 0.715 nan 8.190 nan 0.000 0.479 546 G N 1.869 110.664 108.800 -0.007 0.000 2.348 546 G HA2 0.587 4.547 3.960 0.001 0.000 0.312 546 G HA3 0.587 4.547 3.960 0.001 0.000 0.312 546 G C -2.855 172.040 174.900 -0.008 0.000 1.126 546 G CA -1.011 44.084 45.100 -0.008 0.000 0.865 546 G HN 0.316 nan 8.290 nan 0.000 0.474 547 P HA 0.231 nan 4.420 nan 0.000 0.275 547 P C 0.528 177.824 177.300 -0.008 0.000 1.228 547 P CA 0.015 63.109 63.100 -0.010 0.000 0.786 547 P CB 2.103 33.796 31.700 -0.012 0.000 0.927 548 G N 3.203 111.998 108.800 -0.008 0.000 3.022 548 G HA2 0.385 4.345 3.960 0.001 0.000 0.157 548 G HA3 0.385 4.345 3.960 0.001 0.000 0.157 548 G C -0.455 174.442 174.900 -0.005 0.000 1.468 548 G CA -0.673 44.423 45.100 -0.007 0.000 1.058 548 G HN 0.435 nan 8.290 nan 0.000 0.581 549 R N -0.729 119.768 120.500 -0.004 0.000 2.494 549 R HA 0.486 4.827 4.340 0.001 0.000 0.305 549 R C -1.148 175.151 176.300 -0.002 0.000 0.959 549 R CA -0.639 55.460 56.100 -0.002 0.000 0.864 549 R CB 2.415 32.714 30.300 -0.000 0.000 1.159 549 R HN 0.203 nan 8.270 nan 0.000 0.446 550 V N 5.122 125.036 119.914 -0.000 0.000 2.521 550 V HA 0.109 4.230 4.120 0.001 0.000 0.286 550 V C 0.534 176.631 176.094 0.004 0.000 1.034 550 V CA -0.010 62.291 62.300 0.002 0.000 1.045 550 V CB 0.631 32.456 31.823 0.005 0.000 0.974 550 V HN 0.527 nan 8.190 nan 0.000 0.480 551 L N 6.967 128.192 121.223 0.003 0.000 2.379 551 L HA 0.428 4.769 4.340 0.001 0.000 0.269 551 L C -2.182 174.693 176.870 0.008 0.000 1.084 551 L CA -1.787 53.056 54.840 0.005 0.000 0.802 551 L CB 1.244 43.304 42.059 0.002 0.000 1.175 551 L HN 0.450 nan 8.230 nan 0.000 0.448 552 P HA 0.112 nan 4.420 nan 0.000 0.276 552 P C -0.736 176.571 177.300 0.013 0.000 1.253 552 P CA -0.191 62.918 63.100 0.015 0.000 0.766 552 P CB 0.564 32.275 31.700 0.019 0.000 0.845 553 T N 0.429 114.987 114.554 0.007 0.000 3.317 553 T HA 0.349 4.699 4.350 0.001 0.000 0.361 553 T C -2.267 172.429 174.700 -0.008 0.000 1.499 553 T CA -1.915 60.188 62.100 0.004 0.000 1.529 553 T CB 0.755 69.621 68.868 -0.003 0.000 0.997 553 T HN 0.030 nan 8.240 nan 0.000 0.624 554 P HA 0.035 nan 4.420 nan 0.000 0.220 554 P C 0.718 178.012 177.300 -0.009 0.000 1.148 554 P CA 1.067 64.165 63.100 -0.003 0.000 0.803 554 P CB 0.164 31.880 31.700 0.027 0.000 0.782 555 T N -5.514 109.038 114.554 -0.003 0.000 2.883 555 T HA 0.314 4.665 4.350 0.001 0.000 0.301 555 T C 0.729 175.452 174.700 0.038 0.000 1.158 555 T CA -0.814 61.281 62.100 -0.008 0.000 1.007 555 T CB 1.699 70.564 68.868 -0.005 0.000 1.186 555 T HN -0.173 nan 8.240 nan 0.000 0.499 556 E N 0.298 120.544 120.200 0.076 0.000 2.118 556 E HA -0.171 4.179 4.350 0.001 0.000 0.195 556 E C 1.767 178.636 176.600 0.449 0.000 0.992 556 E CA 1.078 57.633 56.400 0.258 0.000 0.804 556 E CB -0.005 29.930 29.700 0.392 0.000 0.741 556 E HN 0.472 nan 8.360 nan 0.000 0.458 557 K N 1.107 121.659 120.400 0.253 0.000 2.059 557 K HA -0.202 4.118 4.320 0.001 0.000 0.212 557 K C 1.628 178.377 176.600 0.248 0.000 1.050 557 K CA 1.308 57.707 56.287 0.187 0.000 0.927 557 K CB -0.538 31.897 32.500 -0.110 0.000 0.714 557 K HN 0.253 nan 8.250 nan 0.000 0.447 558 D N 0.794 121.280 120.400 0.143 0.000 2.123 558 D HA -0.128 4.512 4.640 0.001 0.000 0.196 558 D C 2.120 178.490 176.300 0.117 0.000 0.992 558 D CA 1.124 55.187 54.000 0.105 0.000 0.833 558 D CB -0.165 40.668 40.800 0.056 0.000 0.954 558 D HN -0.041 nan 8.370 nan 0.000 0.455 559 V N 0.934 120.916 119.914 0.112 0.000 2.287 559 V HA -0.251 3.869 4.120 0.001 0.000 0.248 559 V C 2.277 178.378 176.094 0.012 0.000 1.053 559 V CA 1.455 63.761 62.300 0.010 0.000 1.027 559 V CB -0.746 31.021 31.823 -0.093 0.000 0.646 559 V HN 0.046 nan 8.190 nan 0.000 0.447 560 F N 0.290 120.288 119.950 0.080 0.000 2.069 560 F HA -0.176 4.352 4.527 0.001 0.000 0.298 560 F C 2.667 178.507 175.800 0.067 0.000 1.113 560 F CA 2.253 60.304 58.000 0.085 0.000 1.214 560 F CB -0.562 38.532 39.000 0.158 0.000 0.978 560 F HN -0.039 nan 8.300 nan 0.000 0.474 561 R N 0.880 121.550 120.500 0.283 0.000 2.097 561 R HA -0.205 4.136 4.340 0.001 0.000 0.236 561 R C 2.157 178.517 176.300 0.101 0.000 1.135 561 R CA 1.859 58.056 56.100 0.161 0.000 0.934 561 R CB -0.774 29.598 30.300 0.120 0.000 0.846 561 R HN 0.304 nan 8.270 nan 0.000 0.431 562 L N 0.686 121.954 121.223 0.075 0.000 2.261 562 L HA -0.162 4.178 4.340 0.001 0.000 0.216 562 L C 1.876 178.760 176.870 0.024 0.000 1.114 562 L CA 0.838 55.701 54.840 0.038 0.000 0.777 562 L CB -0.126 41.946 42.059 0.021 0.000 0.910 562 L HN 0.321 nan 8.230 nan 0.000 0.440 563 L N -0.605 120.635 121.223 0.028 0.000 2.628 563 L HA 0.226 4.567 4.340 0.001 0.000 0.229 563 L C 1.174 178.067 176.870 0.038 0.000 1.137 563 L CA 0.110 54.954 54.840 0.007 0.000 0.909 563 L CB -0.109 41.925 42.059 -0.042 0.000 1.137 563 L HN 0.358 nan 8.230 nan 0.000 0.470 564 G N 1.331 110.170 108.800 0.064 0.000 2.314 564 G HA2 -0.265 3.696 3.960 0.001 0.000 0.292 564 G HA3 -0.265 3.696 3.960 0.001 0.000 0.292 564 G C -0.263 174.696 174.900 0.099 0.000 1.059 564 G CA 0.082 45.224 45.100 0.071 0.000 0.982 564 G HN 0.251 nan 8.290 nan 0.000 0.505 565 L N -0.634 120.682 121.223 0.154 0.000 2.381 565 L HA 0.511 4.852 4.340 0.001 0.000 0.268 565 L C -2.221 174.799 176.870 0.249 0.000 0.997 565 L CA -2.501 52.469 54.840 0.216 0.000 0.818 565 L CB 2.483 44.714 42.059 0.286 0.000 1.310 565 L HN -0.106 nan 8.230 nan 0.000 0.416 566 P HA 0.057 nan 4.420 nan 0.000 0.271 566 P C -1.034 176.260 177.300 -0.011 0.000 1.216 566 P CA -0.099 63.061 63.100 0.101 0.000 0.771 566 P CB 0.290 32.036 31.700 0.077 0.000 0.864 567 Y N 3.992 124.133 120.300 -0.265 0.000 2.550 567 Y HA 0.127 4.677 4.550 0.001 0.000 0.343 567 Y C 0.420 175.915 175.900 -0.673 0.000 1.245 567 Y CA 0.407 58.041 58.100 -0.776 0.000 1.462 567 Y CB 0.620 38.787 38.460 -0.488 0.000 1.340 567 Y HN 0.305 nan 8.280 nan 0.000 0.604 568 R N 4.013 123.260 120.500 -2.088 0.000 2.574 568 R HA 0.230 4.570 4.340 0.001 0.000 0.288 568 R C -1.013 174.543 176.300 -1.239 0.000 1.004 568 R CA -1.088 54.339 56.100 -1.121 0.000 0.895 568 R CB 1.655 31.638 30.300 -0.529 0.000 1.191 568 R HN 0.616 nan 8.270 nan 0.000 0.444 569 E N 2.693 122.562 120.200 -0.551 0.000 2.404 569 E HA 0.032 4.383 4.350 0.001 0.000 0.261 569 E C -1.664 174.775 176.600 -0.268 0.000 1.074 569 E CA -1.802 54.451 56.400 -0.244 0.000 0.917 569 E CB 0.600 30.258 29.700 -0.071 0.000 0.965 569 E HN 0.287 nan 8.360 nan 0.000 0.433 570 P HA -0.236 nan 4.420 nan 0.000 0.216 570 P C 0.982 178.161 177.300 -0.200 0.000 1.157 570 P CA 2.425 65.414 63.100 -0.185 0.000 0.880 570 P CB 0.121 31.762 31.700 -0.098 0.000 0.791 571 A N -0.484 122.253 122.820 -0.139 0.000 2.131 571 A HA -0.222 4.098 4.320 0.001 0.000 0.220 571 A C 1.900 179.424 177.584 -0.100 0.000 1.158 571 A CA 1.532 53.505 52.037 -0.107 0.000 0.665 571 A CB -1.062 17.891 19.000 -0.077 0.000 0.795 571 A HN 0.267 nan 8.150 nan 0.000 0.460 572 E N -1.013 119.099 120.200 -0.146 0.000 2.479 572 E HA 0.027 4.377 4.350 0.001 0.000 0.193 572 E C 1.050 177.557 176.600 -0.154 0.000 1.049 572 E CA 0.000 56.343 56.400 -0.096 0.000 0.870 572 E CB 0.156 29.785 29.700 -0.118 0.000 0.944 572 E HN 0.580 nan 8.360 nan 0.000 0.492 573 R N 0.685 120.926 120.500 -0.433 0.000 2.468 573 R HA 0.068 4.409 4.340 0.001 0.000 0.280 573 R C 0.427 176.429 176.300 -0.497 0.000 0.963 573 R CA -0.041 55.443 56.100 -1.027 0.000 1.083 573 R CB 0.365 29.691 30.300 -1.624 0.000 1.200 573 R HN -0.037 nan 8.270 nan 0.000 0.541 574 D N 0.850 121.210 120.400 -0.068 0.000 2.767 574 D HA -0.048 4.593 4.640 0.001 0.000 0.231 574 D C -0.496 175.992 176.300 0.313 0.000 1.105 574 D CA 0.028 54.072 54.000 0.073 0.000 1.024 574 D CB 0.062 40.881 40.800 0.031 0.000 1.123 574 D HN 0.052 nan 8.370 nan 0.000 0.470 575 W N 0.000 121.317 121.300 0.028 0.000 2.388 575 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 575 W CA 0.000 57.382 57.345 0.061 0.000 1.226 575 W CB 0.000 29.610 29.460 0.251 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535