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 3hb1_1_D DATA FIRST_RESID 268 DATA SEQUENCE ERVFVWDLDE TIIIFHSLLT GTFASRYGKD TTTSVRIGLM MEEMIFNLAD DATA SEQUENCE THLFFNDLED CDQIHVDDVS SDDNGQDLST YNFSADGFHX XXXXXXXXXX DATA SEQUENCE XXXXGGVDWM RKLAFRYRRV KEMYNTYKNN VGGLIGTPKR ETWLQLRAEL DATA SEQUENCE EALTDLWLTH SLKALNLINS RPNCVNVLVT TTQLIPALAK VLLYGLGSVF DATA SEQUENCE PIENIYSATK TGKESCFERI MQRFGRKAVY VVIGDGVEEE QGAKKHNMPF DATA SEQUENCE WRISCHADLE ALRHALELEY L 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 268 E HA 0.000 nan 4.350 nan 0.000 0.291 268 E C 0.000 176.482 176.600 -0.196 0.000 1.382 268 E CA 0.000 56.343 56.400 -0.096 0.000 0.976 268 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 269 R N 1.954 122.314 120.500 -0.234 0.000 2.686 269 R HA 0.727 5.067 4.340 -0.000 0.000 0.286 269 R C -1.047 174.932 176.300 -0.534 0.000 0.969 269 R CA -1.191 54.642 56.100 -0.444 0.000 0.898 269 R CB 2.374 32.389 30.300 -0.475 0.000 1.183 269 R HN 0.171 nan 8.270 nan 0.000 0.456 270 V N 3.991 123.438 119.914 -0.778 0.000 2.357 270 V HA 0.376 4.496 4.120 -0.000 0.000 0.284 270 V C -0.816 174.911 176.094 -0.611 0.000 1.018 270 V CA -0.601 61.290 62.300 -0.682 0.000 0.841 270 V CB 1.093 32.344 31.823 -0.953 0.000 0.991 270 V HN 0.541 nan 8.190 nan 0.000 0.437 271 F N 4.094 123.935 119.950 -0.181 0.000 2.371 271 F HA 0.448 4.974 4.527 -0.000 0.000 0.363 271 F C 0.302 176.076 175.800 -0.044 0.000 1.122 271 F CA -0.558 57.336 58.000 -0.176 0.000 1.129 271 F CB 1.467 40.391 39.000 -0.126 0.000 1.173 271 F HN 0.197 nan 8.300 nan 0.000 0.489 272 V N 3.820 123.705 119.914 -0.048 0.000 2.318 272 V HA 0.191 4.310 4.120 -0.000 0.000 0.271 272 V C -0.657 175.488 176.094 0.085 0.000 1.030 272 V CA -0.992 61.349 62.300 0.068 0.000 0.844 272 V CB -0.246 31.474 31.823 -0.171 0.000 1.015 272 V HN 0.595 nan 8.190 nan 0.000 0.460 273 W N 2.295 123.745 121.300 0.250 0.000 2.448 273 W HA 0.568 5.228 4.660 -0.000 0.000 0.339 273 W C 0.227 176.888 176.519 0.236 0.000 1.124 273 W CA -0.557 56.941 57.345 0.254 0.000 1.262 273 W CB 0.751 30.398 29.460 0.312 0.000 1.251 273 W HN 0.552 nan 8.180 nan 0.000 0.597 274 D N 0.781 121.483 120.400 0.504 0.000 2.340 274 D HA 0.230 4.870 4.640 -0.000 0.000 0.251 274 D C 0.163 176.643 176.300 0.300 0.000 1.080 274 D CA -0.403 53.816 54.000 0.365 0.000 0.971 274 D CB 1.608 42.614 40.800 0.344 0.000 1.137 274 D HN 0.246 nan 8.370 nan 0.000 0.475 275 L N 1.151 122.472 121.223 0.164 0.000 2.296 275 L HA 0.315 4.655 4.340 -0.000 0.000 0.193 275 L C -0.141 176.732 176.870 0.004 0.000 1.123 275 L CA 0.777 55.645 54.840 0.048 0.000 0.805 275 L CB -0.393 41.633 42.059 -0.054 0.000 1.004 275 L HN 0.417 nan 8.230 nan 0.000 0.478 276 D N 1.848 122.239 120.400 -0.015 0.000 2.434 276 D HA 0.050 4.690 4.640 -0.000 0.000 0.252 276 D C 0.134 176.442 176.300 0.013 0.000 1.185 276 D CA 0.436 54.403 54.000 -0.056 0.000 0.886 276 D CB 0.975 41.749 40.800 -0.042 0.000 1.148 276 D HN 0.234 nan 8.370 nan 0.000 0.483 277 E N 0.321 120.462 120.200 -0.099 0.000 2.971 277 E HA -0.194 4.155 4.350 -0.000 0.000 0.278 277 E C 0.417 177.130 176.600 0.188 0.000 1.009 277 E CA 1.269 57.612 56.400 -0.096 0.000 0.862 277 E CB -1.425 28.292 29.700 0.029 0.000 1.436 277 E HN 0.510 nan 8.360 nan 0.000 0.434 278 T N -1.947 112.768 114.554 0.267 0.000 3.393 278 T HA 0.357 4.707 4.350 -0.000 0.000 0.231 278 T C 1.671 176.740 174.700 0.616 0.000 0.983 278 T CA 0.425 62.823 62.100 0.496 0.000 1.272 278 T CB 0.087 69.209 68.868 0.423 0.000 1.214 278 T HN 0.079 nan 8.240 nan 0.000 0.368 279 I N 1.631 122.428 120.570 0.377 0.000 2.703 279 I HA 0.281 4.451 4.170 -0.000 0.000 0.259 279 I C 0.731 176.957 176.117 0.182 0.000 1.151 279 I CA 0.645 62.121 61.300 0.294 0.000 1.470 279 I CB 0.244 38.291 38.000 0.079 0.000 1.112 279 I HN 0.325 nan 8.210 nan 0.000 0.437 280 I N -2.278 118.216 120.570 -0.128 0.000 3.042 280 I HA 0.463 4.633 4.170 -0.000 0.000 0.310 280 I C -1.081 174.660 176.117 -0.627 0.000 1.117 280 I CA -0.868 60.176 61.300 -0.425 0.000 1.003 280 I CB 2.848 40.383 38.000 -0.775 0.000 1.228 280 I HN -0.301 nan 8.210 nan 0.000 0.443 281 I N 4.349 124.552 120.570 -0.612 0.000 2.354 281 I HA 0.359 4.528 4.170 -0.000 0.000 0.286 281 I C -0.686 175.306 176.117 -0.208 0.000 1.007 281 I CA 0.035 60.981 61.300 -0.591 0.000 1.167 281 I CB 1.165 38.666 38.000 -0.833 0.000 1.320 281 I HN 0.865 nan 8.210 nan 0.000 0.458 282 F N 5.712 125.464 119.950 -0.331 0.000 1.806 282 F HA 0.169 4.696 4.527 -0.000 0.000 0.245 282 F C 1.948 177.701 175.800 -0.077 0.000 1.158 282 F CA 0.673 58.556 58.000 -0.194 0.000 1.289 282 F CB 0.064 38.901 39.000 -0.273 0.000 1.718 282 F HN 0.501 nan 8.300 nan 0.000 0.480 283 H N 0.126 118.920 119.070 -0.460 0.000 2.387 283 H HA -0.096 4.459 4.556 -0.000 0.000 0.299 283 H C 2.088 177.251 175.328 -0.275 0.000 1.090 283 H CA 1.420 57.195 56.048 -0.455 0.000 1.332 283 H CB 0.110 29.766 29.762 -0.176 0.000 1.386 283 H HN 0.346 nan 8.280 nan 0.000 0.516 284 S N 0.519 116.195 115.700 -0.039 0.000 2.507 284 S HA -0.058 4.411 4.470 -0.000 0.000 0.235 284 S C 1.856 176.481 174.600 0.041 0.000 0.988 284 S CA 0.506 58.731 58.200 0.042 0.000 0.944 284 S CB -0.291 62.993 63.200 0.140 0.000 0.762 284 S HN 0.339 nan 8.310 nan 0.000 0.526 285 L N -0.058 121.101 121.223 -0.106 0.000 2.270 285 L HA 0.205 4.545 4.340 -0.000 0.000 0.210 285 L C 2.181 179.009 176.870 -0.069 0.000 1.104 285 L CA 0.621 55.412 54.840 -0.082 0.000 0.804 285 L CB -0.353 41.609 42.059 -0.160 0.000 0.937 285 L HN 0.328 nan 8.230 nan 0.000 0.450 286 L N -0.840 120.298 121.223 -0.141 0.000 2.298 286 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 286 L C 2.598 179.431 176.870 -0.062 0.000 1.084 286 L CA 1.153 55.922 54.840 -0.119 0.000 0.816 286 L CB -0.477 41.461 42.059 -0.202 0.000 0.967 286 L HN 0.309 nan 8.230 nan 0.000 0.460 287 T N -3.817 110.708 114.554 -0.049 0.000 3.067 287 T HA 0.160 4.510 4.350 -0.000 0.000 0.261 287 T C 1.607 176.318 174.700 0.019 0.000 1.110 287 T CA 0.698 62.786 62.100 -0.019 0.000 1.113 287 T CB 0.455 69.314 68.868 -0.016 0.000 0.917 287 T HN 0.445 nan 8.240 nan 0.000 0.499 288 G N 1.247 110.075 108.800 0.048 0.000 2.253 288 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.251 288 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.251 288 G C 1.275 176.235 174.900 0.099 0.000 0.998 288 G CA 1.052 46.197 45.100 0.075 0.000 0.621 288 G HN 1.044 nan 8.290 nan 0.000 0.524 289 T N -1.632 112.981 114.554 0.097 0.000 2.897 289 T HA -0.000 4.350 4.350 -0.000 0.000 0.271 289 T C 1.936 176.728 174.700 0.153 0.000 1.084 289 T CA 1.825 63.983 62.100 0.097 0.000 1.123 289 T CB -0.236 68.689 68.868 0.095 0.000 0.865 289 T HN 0.870 nan 8.240 nan 0.000 0.496 290 F N 2.593 122.607 119.950 0.107 0.000 2.074 290 F HA 0.265 4.792 4.527 -0.000 0.000 0.293 290 F C 2.686 178.634 175.800 0.248 0.000 1.116 290 F CA 0.960 59.090 58.000 0.218 0.000 1.212 290 F CB -1.044 38.024 39.000 0.114 0.000 0.998 290 F HN 0.235 nan 8.300 nan 0.000 0.471 291 A N 0.212 123.118 122.820 0.145 0.000 1.917 291 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 291 A C 2.379 179.928 177.584 -0.058 0.000 1.182 291 A CA 2.812 54.866 52.037 0.029 0.000 0.633 291 A CB -1.567 17.517 19.000 0.139 0.000 0.819 291 A HN 0.604 nan 8.150 nan 0.000 0.448 292 S N -0.393 115.291 115.700 -0.027 0.000 2.345 292 S HA -0.194 4.276 4.470 -0.000 0.000 0.220 292 S C 2.056 176.584 174.600 -0.120 0.000 1.031 292 S CA 1.285 59.455 58.200 -0.050 0.000 0.996 292 S CB -0.515 62.672 63.200 -0.022 0.000 0.882 292 S HN 0.592 nan 8.310 nan 0.000 0.445 293 R N -0.150 120.243 120.500 -0.178 0.000 2.152 293 R HA -0.010 4.330 4.340 -0.000 0.000 0.232 293 R C 0.819 176.764 176.300 -0.592 0.000 1.117 293 R CA 1.320 57.205 56.100 -0.359 0.000 0.981 293 R CB -0.202 29.858 30.300 -0.399 0.000 0.870 293 R HN 0.636 nan 8.270 nan 0.000 0.451 294 Y N -1.190 118.943 120.300 -0.278 0.000 2.531 294 Y HA 0.325 4.875 4.550 -0.000 0.000 0.249 294 Y C 0.847 176.637 175.900 -0.184 0.000 1.168 294 Y CA 0.019 57.959 58.100 -0.266 0.000 1.226 294 Y CB 1.256 39.415 38.460 -0.502 0.000 1.177 294 Y HN 0.177 nan 8.280 nan 0.000 0.527 295 G N 1.655 110.418 108.800 -0.061 0.000 2.372 295 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.297 295 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.297 295 G C -0.240 174.667 174.900 0.011 0.000 1.005 295 G CA 0.130 45.219 45.100 -0.019 0.000 1.173 295 G HN 0.166 nan 8.290 nan 0.000 0.511 296 K N -0.458 119.945 120.400 0.006 0.000 2.295 296 K HA 0.530 4.850 4.320 -0.000 0.000 0.239 296 K C -0.111 176.533 176.600 0.074 0.000 0.991 296 K CA -1.095 55.230 56.287 0.064 0.000 0.845 296 K CB 1.083 33.657 32.500 0.123 0.000 1.197 296 K HN 0.171 nan 8.250 nan 0.000 0.441 297 D N 0.436 120.887 120.400 0.085 0.000 2.389 297 D HA -0.046 4.594 4.640 -0.000 0.000 0.263 297 D C 0.809 177.160 176.300 0.086 0.000 1.255 297 D CA 0.496 54.538 54.000 0.070 0.000 0.914 297 D CB 0.730 41.566 40.800 0.061 0.000 1.116 297 D HN 0.577 nan 8.370 nan 0.000 0.502 298 T N 0.425 115.020 114.554 0.069 0.000 2.699 298 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 298 T C 1.800 176.540 174.700 0.066 0.000 1.036 298 T CA 1.712 63.856 62.100 0.073 0.000 1.147 298 T CB -0.579 68.320 68.868 0.051 0.000 0.862 298 T HN 0.370 nan 8.240 nan 0.000 0.446 299 T N 1.695 116.279 114.554 0.051 0.000 2.777 299 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 299 T C 2.253 176.979 174.700 0.043 0.000 1.040 299 T CA 1.811 63.935 62.100 0.041 0.000 1.141 299 T CB -0.908 67.979 68.868 0.032 0.000 0.868 299 T HN 0.538 nan 8.240 nan 0.000 0.444 300 T N 1.818 116.403 114.554 0.051 0.000 2.788 300 T HA -0.087 4.262 4.350 -0.000 0.000 0.268 300 T C 2.393 177.125 174.700 0.054 0.000 1.044 300 T CA 1.285 63.414 62.100 0.048 0.000 1.139 300 T CB -0.353 68.549 68.868 0.057 0.000 0.867 300 T HN 0.285 nan 8.240 nan 0.000 0.454 301 S N 1.241 116.991 115.700 0.084 0.000 2.343 301 S HA -0.124 4.346 4.470 -0.000 0.000 0.219 301 S C 2.495 177.117 174.600 0.037 0.000 1.033 301 S CA 1.550 59.804 58.200 0.090 0.000 1.014 301 S CB -0.583 62.725 63.200 0.180 0.000 0.915 301 S HN 0.514 nan 8.310 nan 0.000 0.435 302 V N 1.476 121.412 119.914 0.036 0.000 2.343 302 V HA -0.130 3.989 4.120 -0.000 0.000 0.247 302 V C 2.312 178.413 176.094 0.012 0.000 1.051 302 V CA 1.800 64.107 62.300 0.012 0.000 1.036 302 V CB -0.930 30.901 31.823 0.015 0.000 0.654 302 V HN 0.313 nan 8.190 nan 0.000 0.451 303 R N 0.298 120.810 120.500 0.020 0.000 2.096 303 R HA -0.145 4.195 4.340 -0.000 0.000 0.240 303 R C 2.300 178.610 176.300 0.017 0.000 1.139 303 R CA 2.408 58.520 56.100 0.019 0.000 0.952 303 R CB -0.335 29.976 30.300 0.018 0.000 0.854 303 R HN 0.568 nan 8.270 nan 0.000 0.436 304 I N -0.459 120.118 120.570 0.012 0.000 2.233 304 I HA -0.140 4.029 4.170 -0.000 0.000 0.243 304 I C 2.531 178.669 176.117 0.036 0.000 1.093 304 I CA 1.221 62.526 61.300 0.008 0.000 1.380 304 I CB -0.779 37.213 38.000 -0.014 0.000 1.067 304 I HN 0.377 nan 8.210 nan 0.000 0.413 305 G N 1.615 110.427 108.800 0.019 0.000 2.529 305 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 305 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 305 G C 1.709 176.657 174.900 0.080 0.000 1.177 305 G CA 0.864 45.975 45.100 0.017 0.000 0.773 305 G HN 0.263 nan 8.290 nan 0.000 0.573 306 L N -0.439 120.807 121.223 0.038 0.000 2.017 306 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 306 L C 3.114 180.023 176.870 0.064 0.000 1.073 306 L CA 1.161 56.032 54.840 0.052 0.000 0.745 306 L CB -0.332 41.748 42.059 0.035 0.000 0.894 306 L HN 0.219 nan 8.230 nan 0.000 0.432 307 M N -1.611 118.018 119.600 0.049 0.000 2.159 307 M HA -0.236 4.244 4.480 -0.000 0.000 0.263 307 M C 2.383 178.703 176.300 0.034 0.000 1.063 307 M CA 1.594 56.915 55.300 0.035 0.000 1.110 307 M CB -0.200 32.413 32.600 0.021 0.000 1.374 307 M HN 0.255 nan 8.290 nan 0.000 0.411 308 M N -0.067 119.574 119.600 0.070 0.000 2.099 308 M HA -0.189 4.291 4.480 -0.000 0.000 0.262 308 M C 2.018 178.301 176.300 -0.027 0.000 1.067 308 M CA 1.756 57.079 55.300 0.038 0.000 1.124 308 M CB -0.977 31.701 32.600 0.130 0.000 1.353 308 M HN 0.315 nan 8.290 nan 0.000 0.410 309 E N 0.061 120.353 120.200 0.154 0.000 2.097 309 E HA -0.298 4.052 4.350 -0.000 0.000 0.196 309 E C 1.719 178.194 176.600 -0.208 0.000 1.000 309 E CA 1.987 58.376 56.400 -0.019 0.000 0.804 309 E CB -0.036 29.753 29.700 0.147 0.000 0.740 309 E HN 0.483 nan 8.360 nan 0.000 0.454 310 E N 0.511 120.685 120.200 -0.043 0.000 2.049 310 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 310 E C 2.035 178.615 176.600 -0.034 0.000 1.007 310 E CA 2.278 58.678 56.400 -0.001 0.000 0.809 310 E CB -0.255 29.460 29.700 0.025 0.000 0.749 310 E HN 0.368 nan 8.360 nan 0.000 0.450 311 M N -0.136 119.422 119.600 -0.070 0.000 2.296 311 M HA -0.084 4.396 4.480 -0.000 0.000 0.265 311 M C 1.915 178.119 176.300 -0.160 0.000 1.064 311 M CA 0.631 55.872 55.300 -0.098 0.000 1.109 311 M CB -0.192 32.356 32.600 -0.086 0.000 1.396 311 M HN 0.197 nan 8.290 nan 0.000 0.430 312 I N 0.332 120.756 120.570 -0.243 0.000 2.072 312 I HA -0.254 3.916 4.170 -0.000 0.000 0.235 312 I C 2.363 178.400 176.117 -0.134 0.000 1.058 312 I CA 2.021 63.137 61.300 -0.307 0.000 1.320 312 I CB -1.346 36.307 38.000 -0.579 0.000 1.047 312 I HN 0.265 nan 8.210 nan 0.000 0.397 313 F N 0.730 120.604 119.950 -0.126 0.000 2.202 313 F HA -0.239 4.288 4.527 -0.000 0.000 0.301 313 F C 2.562 178.331 175.800 -0.051 0.000 1.082 313 F CA 0.659 58.595 58.000 -0.107 0.000 1.313 313 F CB -0.457 38.540 39.000 -0.005 0.000 1.024 313 F HN 0.283 nan 8.300 nan 0.000 0.495 314 N N 1.199 119.979 118.700 0.134 0.000 2.120 314 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 314 N C 2.018 177.549 175.510 0.035 0.000 1.024 314 N CA 0.919 54.012 53.050 0.072 0.000 0.852 314 N CB -0.251 38.251 38.487 0.026 0.000 1.003 314 N HN 0.319 nan 8.380 nan 0.000 0.424 315 L N 0.884 122.086 121.223 -0.035 0.000 2.005 315 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 315 L C 2.341 179.182 176.870 -0.049 0.000 1.072 315 L CA 1.545 56.328 54.840 -0.095 0.000 0.744 315 L CB -0.648 41.277 42.059 -0.224 0.000 0.895 315 L HN 0.097 nan 8.230 nan 0.000 0.433 316 A N 0.001 122.787 122.820 -0.057 0.000 1.873 316 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 316 A C 1.847 179.453 177.584 0.037 0.000 1.193 316 A CA 2.155 54.154 52.037 -0.063 0.000 0.629 316 A CB -0.766 18.090 19.000 -0.240 0.000 0.826 316 A HN 0.529 nan 8.150 nan 0.000 0.447 317 D N -0.571 119.892 120.400 0.105 0.000 2.081 317 D HA -0.097 4.543 4.640 -0.000 0.000 0.194 317 D C 2.104 178.375 176.300 -0.048 0.000 0.986 317 D CA 2.097 56.157 54.000 0.100 0.000 0.837 317 D CB -1.090 39.779 40.800 0.115 0.000 0.985 317 D HN 0.380 nan 8.370 nan 0.000 0.448 318 T N -0.171 114.357 114.554 -0.045 0.000 2.778 318 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 318 T C 1.129 175.562 174.700 -0.444 0.000 1.050 318 T CA 1.548 63.539 62.100 -0.183 0.000 1.137 318 T CB -0.171 68.649 68.868 -0.081 0.000 0.860 318 T HN 0.291 nan 8.240 nan 0.000 0.468 319 H N -1.358 117.509 119.070 -0.338 0.000 3.360 319 H HA 0.434 4.989 4.556 -0.000 0.000 0.262 319 H C 0.802 175.740 175.328 -0.651 0.000 1.149 319 H CA -0.027 55.736 56.048 -0.475 0.000 1.181 319 H CB 0.466 30.000 29.762 -0.381 0.000 1.564 319 H HN 0.175 nan 8.280 nan 0.000 0.565 320 L N 0.185 121.160 121.223 -0.414 0.000 3.202 320 L HA 0.243 4.582 4.340 -0.000 0.000 0.278 320 L C -0.497 176.246 176.870 -0.211 0.000 1.268 320 L CA -0.341 54.280 54.840 -0.364 0.000 1.034 320 L CB -0.180 41.804 42.059 -0.124 0.000 1.407 320 L HN 0.078 nan 8.230 nan 0.000 0.581 321 F N -1.843 118.030 119.950 -0.130 0.000 3.019 321 F HA -0.320 4.206 4.527 -0.000 0.000 0.259 321 F C 1.435 177.218 175.800 -0.028 0.000 0.976 321 F CA 0.265 58.187 58.000 -0.130 0.000 0.876 321 F CB -2.425 36.417 39.000 -0.264 0.000 0.784 321 F HN 0.161 nan 8.300 nan 0.000 0.786 322 F N 1.616 121.557 119.950 -0.016 0.000 2.234 322 F HA -0.113 4.413 4.527 -0.000 0.000 0.299 322 F C 2.001 177.812 175.800 0.019 0.000 1.087 322 F CA 2.066 60.062 58.000 -0.005 0.000 1.340 322 F CB -0.347 38.636 39.000 -0.030 0.000 1.031 322 F HN 0.153 nan 8.300 nan 0.000 0.500 323 N N 0.310 118.978 118.700 -0.052 0.000 2.149 323 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 323 N C 1.099 176.566 175.510 -0.070 0.000 1.019 323 N CA 1.653 54.633 53.050 -0.116 0.000 0.857 323 N CB -0.434 38.053 38.487 0.001 0.000 0.997 323 N HN 0.343 nan 8.380 nan 0.000 0.426 324 D N 0.592 121.014 120.400 0.036 0.000 2.249 324 D HA 0.077 4.717 4.640 -0.000 0.000 0.205 324 D C 1.824 178.202 176.300 0.130 0.000 0.962 324 D CA 0.453 54.534 54.000 0.135 0.000 0.860 324 D CB 0.188 41.061 40.800 0.122 0.000 0.955 324 D HN 0.274 nan 8.370 nan 0.000 0.505 325 L N 0.098 121.338 121.223 0.028 0.000 2.664 325 L HA 0.229 4.569 4.340 -0.000 0.000 0.233 325 L C 1.960 178.831 176.870 0.001 0.000 1.113 325 L CA -0.010 54.877 54.840 0.078 0.000 0.896 325 L CB 0.085 42.194 42.059 0.084 0.000 1.163 325 L HN -0.109 nan 8.230 nan 0.000 0.497 326 E N 1.956 121.948 120.200 -0.347 0.000 2.219 326 E HA -0.282 4.068 4.350 -0.000 0.000 0.198 326 E C 1.350 177.867 176.600 -0.139 0.000 0.998 326 E CA 2.098 58.157 56.400 -0.569 0.000 0.818 326 E CB 0.185 29.231 29.700 -1.089 0.000 0.741 326 E HN 0.726 nan 8.360 nan 0.000 0.477 327 D N 0.401 120.777 120.400 -0.041 0.000 2.107 327 D HA -0.125 4.515 4.640 -0.000 0.000 0.204 327 D C 1.339 177.703 176.300 0.107 0.000 0.978 327 D CA 0.851 54.878 54.000 0.046 0.000 0.852 327 D CB -0.970 39.881 40.800 0.085 0.000 1.008 327 D HN 0.326 nan 8.370 nan 0.000 0.458 328 C N 0.208 119.610 119.300 0.170 0.000 2.727 328 C HA 0.386 4.846 4.460 -0.000 0.000 0.401 328 C C -0.208 174.891 174.990 0.182 0.000 1.294 328 C CA -0.877 58.261 59.018 0.200 0.000 2.134 328 C CB 0.071 27.981 27.740 0.283 0.000 2.724 328 C HN 0.245 nan 8.230 nan 0.000 0.677 329 D N 1.582 122.075 120.400 0.156 0.000 2.502 329 D HA 0.297 4.937 4.640 -0.000 0.000 0.301 329 D C -0.389 175.982 176.300 0.118 0.000 1.202 329 D CA 0.200 54.284 54.000 0.141 0.000 0.878 329 D CB 0.575 41.442 40.800 0.112 0.000 1.062 329 D HN 0.764 nan 8.370 nan 0.000 0.499 330 Q N 1.007 120.882 119.800 0.125 0.000 2.332 330 Q HA 0.251 4.590 4.340 -0.000 0.000 0.263 330 Q C 0.681 176.718 176.000 0.061 0.000 0.979 330 Q CA 0.161 55.984 55.803 0.032 0.000 0.885 330 Q CB 0.973 29.636 28.738 -0.124 0.000 1.218 330 Q HN 0.435 nan 8.270 nan 0.000 0.405 331 I N 1.555 122.161 120.570 0.060 0.000 2.339 331 I HA -0.032 4.138 4.170 -0.000 0.000 0.245 331 I C 0.862 177.047 176.117 0.114 0.000 1.096 331 I CA 0.415 61.789 61.300 0.123 0.000 1.408 331 I CB 0.092 38.195 38.000 0.171 0.000 1.092 331 I HN 0.634 nan 8.210 nan 0.000 0.423 332 H N -0.139 118.893 119.070 -0.063 0.000 2.797 332 H HA 0.207 4.763 4.556 -0.000 0.000 0.372 332 H C 0.666 175.890 175.328 -0.173 0.000 1.168 332 H CA -0.386 55.565 56.048 -0.162 0.000 1.163 332 H CB 2.371 32.023 29.762 -0.184 0.000 1.778 332 H HN -0.104 nan 8.280 nan 0.000 0.551 333 V N 0.573 120.367 119.914 -0.201 0.000 2.261 333 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 333 V C 1.003 177.120 176.094 0.040 0.000 1.047 333 V CA 1.884 64.161 62.300 -0.038 0.000 1.015 333 V CB -0.391 31.404 31.823 -0.046 0.000 0.642 333 V HN 0.611 nan 8.190 nan 0.000 0.446 334 D N 0.592 121.140 120.400 0.247 0.000 2.396 334 D HA 0.024 4.664 4.640 -0.000 0.000 0.255 334 D C 0.888 177.188 176.300 0.001 0.000 1.224 334 D CA 0.476 54.539 54.000 0.105 0.000 0.894 334 D CB -0.067 40.791 40.800 0.097 0.000 0.939 334 D HN 0.502 nan 8.370 nan 0.000 0.506 335 D N -0.555 119.822 120.400 -0.040 0.000 2.349 335 D HA -0.047 4.592 4.640 -0.000 0.000 0.215 335 D C 1.707 177.954 176.300 -0.089 0.000 1.016 335 D CA 0.354 54.307 54.000 -0.078 0.000 0.870 335 D CB 0.679 41.433 40.800 -0.077 0.000 0.917 335 D HN 0.213 nan 8.370 nan 0.000 0.524 336 V N -2.701 117.152 119.914 -0.102 0.000 3.337 336 V HA 0.146 4.266 4.120 -0.000 0.000 0.307 336 V C 1.858 177.922 176.094 -0.050 0.000 1.505 336 V CA 0.367 62.622 62.300 -0.074 0.000 1.072 336 V CB 0.073 31.841 31.823 -0.093 0.000 0.929 336 V HN -0.004 nan 8.190 nan 0.000 0.455 337 S N 2.511 118.192 115.700 -0.032 0.000 2.407 337 S HA -0.301 4.169 4.470 -0.000 0.000 0.235 337 S C 2.100 176.688 174.600 -0.020 0.000 1.036 337 S CA 2.158 60.352 58.200 -0.010 0.000 1.013 337 S CB -1.130 62.073 63.200 0.005 0.000 0.820 337 S HN 1.167 nan 8.310 nan 0.000 0.476 338 S N 2.421 118.105 115.700 -0.026 0.000 2.402 338 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 338 S C 0.524 175.101 174.600 -0.039 0.000 1.030 338 S CA 1.219 59.404 58.200 -0.025 0.000 1.003 338 S CB -0.766 62.421 63.200 -0.021 0.000 0.813 338 S HN 0.592 nan 8.310 nan 0.000 0.477 339 D N 1.794 122.157 120.400 -0.062 0.000 2.881 339 D HA 0.481 5.121 4.640 -0.000 0.000 0.240 339 D C -0.520 175.657 176.300 -0.205 0.000 1.249 339 D CA -0.059 53.879 54.000 -0.104 0.000 0.839 339 D CB -0.206 40.541 40.800 -0.088 0.000 1.042 339 D HN 0.492 nan 8.370 nan 0.000 0.475 340 D N -1.001 119.317 120.400 -0.138 0.000 2.467 340 D HA 0.342 4.981 4.640 -0.000 0.000 0.245 340 D C 0.314 176.608 176.300 -0.010 0.000 1.038 340 D CA -0.669 53.250 54.000 -0.135 0.000 1.038 340 D CB 1.133 41.950 40.800 0.027 0.000 1.278 340 D HN -0.242 nan 8.370 nan 0.000 0.564 341 N N -0.809 117.995 118.700 0.173 0.000 2.171 341 N HA 0.237 4.977 4.740 -0.000 0.000 0.212 341 N C 0.509 176.105 175.510 0.143 0.000 1.184 341 N CA 0.238 53.391 53.050 0.171 0.000 0.888 341 N CB 1.346 39.996 38.487 0.271 0.000 1.038 341 N HN 0.496 nan 8.380 nan 0.000 0.517 342 G N 0.961 109.855 108.800 0.157 0.000 2.225 342 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.267 342 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.267 342 G C -0.124 174.813 174.900 0.061 0.000 1.024 342 G CA 0.260 45.415 45.100 0.091 0.000 0.784 342 G HN 0.406 nan 8.290 nan 0.000 0.507 343 Q N 0.473 120.311 119.800 0.063 0.000 2.257 343 Q HA 0.366 4.706 4.340 -0.000 0.000 0.255 343 Q C -0.260 175.666 176.000 -0.124 0.000 0.920 343 Q CA -0.548 55.241 55.803 -0.023 0.000 0.927 343 Q CB 0.848 29.579 28.738 -0.013 0.000 1.229 343 Q HN 0.295 nan 8.270 nan 0.000 0.433 344 D N 4.183 124.536 120.400 -0.078 0.000 2.383 344 D HA -0.058 4.582 4.640 -0.000 0.000 0.275 344 D C 0.722 176.945 176.300 -0.129 0.000 1.344 344 D CA 0.327 54.281 54.000 -0.076 0.000 0.984 344 D CB 0.203 40.985 40.800 -0.031 0.000 1.104 344 D HN 0.620 nan 8.370 nan 0.000 0.524 345 L N 2.964 124.076 121.223 -0.184 0.000 2.395 345 L HA -0.076 4.264 4.340 -0.000 0.000 0.218 345 L C 2.529 179.409 176.870 0.016 0.000 1.130 345 L CA 0.531 55.235 54.840 -0.227 0.000 0.826 345 L CB -0.582 41.275 42.059 -0.336 0.000 0.941 345 L HN 0.499 nan 8.230 nan 0.000 0.451 346 S N -0.215 115.508 115.700 0.038 0.000 2.381 346 S HA -0.223 4.246 4.470 -0.000 0.000 0.230 346 S C 1.474 176.131 174.600 0.094 0.000 1.052 346 S CA 1.798 60.049 58.200 0.084 0.000 1.068 346 S CB -1.253 61.977 63.200 0.051 0.000 0.918 346 S HN 0.533 nan 8.310 nan 0.000 0.448 347 T N -0.959 113.628 114.554 0.054 0.000 3.629 347 T HA 0.541 4.891 4.350 -0.000 0.000 0.317 347 T C -0.791 173.940 174.700 0.052 0.000 1.690 347 T CA -0.755 61.370 62.100 0.042 0.000 1.276 347 T CB -0.907 67.969 68.868 0.013 0.000 1.205 347 T HN 0.525 nan 8.240 nan 0.000 0.824 348 Y N 1.212 121.455 120.300 -0.095 0.000 2.544 348 Y HA 0.499 5.049 4.550 -0.000 0.000 0.342 348 Y C -1.527 174.272 175.900 -0.168 0.000 1.062 348 Y CA -1.278 56.689 58.100 -0.221 0.000 1.023 348 Y CB 1.784 39.970 38.460 -0.456 0.000 1.308 348 Y HN 0.355 nan 8.280 nan 0.000 0.457 349 N N 4.997 123.222 118.700 -0.791 0.000 2.476 349 N HA 0.179 4.919 4.740 -0.000 0.000 0.257 349 N C -0.495 174.740 175.510 -0.459 0.000 0.970 349 N CA -0.149 52.672 53.050 -0.383 0.000 0.938 349 N CB 0.619 38.941 38.487 -0.275 0.000 1.144 349 N HN 0.721 nan 8.380 nan 0.000 0.500 350 F N 1.226 121.228 119.950 0.085 0.000 2.335 350 F HA -0.063 4.464 4.527 -0.000 0.000 0.296 350 F C 2.622 178.485 175.800 0.106 0.000 1.091 350 F CA 0.607 58.732 58.000 0.209 0.000 1.399 350 F CB -0.187 38.970 39.000 0.261 0.000 1.067 350 F HN 0.526 nan 8.300 nan 0.000 0.520 351 S N 0.309 116.166 115.700 0.261 0.000 2.402 351 S HA 0.044 4.514 4.470 -0.000 0.000 0.229 351 S C 1.402 176.064 174.600 0.103 0.000 1.021 351 S CA 0.473 58.773 58.200 0.167 0.000 0.974 351 S CB -0.716 62.554 63.200 0.117 0.000 0.800 351 S HN 0.146 nan 8.310 nan 0.000 0.484 352 A N 2.149 124.991 122.820 0.037 0.000 2.880 352 A HA 0.564 4.883 4.320 -0.000 0.000 0.328 352 A C 0.363 177.919 177.584 -0.047 0.000 1.440 352 A CA -0.102 51.929 52.037 -0.010 0.000 1.068 352 A CB -0.176 18.793 19.000 -0.052 0.000 1.163 352 A HN 0.525 nan 8.150 nan 0.000 0.510 353 D N 0.202 120.623 120.400 0.035 0.000 2.656 353 D HA 0.012 4.651 4.640 -0.000 0.000 0.384 353 D C 0.687 177.056 176.300 0.115 0.000 1.347 353 D CA 0.587 54.621 54.000 0.057 0.000 0.970 353 D CB -1.221 39.630 40.800 0.085 0.000 1.549 353 D HN 1.170 nan 8.370 nan 0.000 0.401 354 G N 1.411 110.288 108.800 0.129 0.000 2.395 354 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.300 354 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.300 354 G C -0.188 174.765 174.900 0.089 0.000 0.998 354 G CA 0.492 45.690 45.100 0.163 0.000 1.046 354 G HN 0.470 nan 8.290 nan 0.000 0.513 355 F N 1.562 121.476 119.950 -0.059 0.000 2.384 355 F HA 0.683 5.209 4.527 -0.000 0.000 0.338 355 F C 0.771 176.504 175.800 -0.113 0.000 1.103 355 F CA -0.272 57.584 58.000 -0.241 0.000 1.157 355 F CB 0.997 39.880 39.000 -0.194 0.000 1.167 355 F HN 0.536 nan 8.300 nan 0.000 0.529 373 G N 0.858 109.687 108.800 0.048 0.000 2.534 373 G HA2 0.162 4.122 3.960 -0.000 0.000 0.217 373 G HA3 0.162 4.122 3.960 -0.000 0.000 0.217 373 G C 1.587 176.571 174.900 0.139 0.000 1.128 373 G CA 1.673 46.820 45.100 0.079 0.000 0.784 373 G HN 0.549 nan 8.290 nan 0.000 0.542 374 V N 0.988 120.948 119.914 0.078 0.000 2.548 374 V HA -0.100 4.019 4.120 -0.000 0.000 0.249 374 V C 2.316 178.434 176.094 0.040 0.000 1.055 374 V CA 1.844 64.174 62.300 0.050 0.000 1.065 374 V CB -0.135 31.702 31.823 0.022 0.000 0.681 374 V HN 0.314 nan 8.190 nan 0.000 0.462 375 D N -1.439 119.003 120.400 0.070 0.000 2.162 375 D HA -0.149 4.491 4.640 -0.000 0.000 0.205 375 D C 1.786 178.134 176.300 0.080 0.000 0.964 375 D CA 0.914 54.944 54.000 0.050 0.000 0.847 375 D CB -0.099 40.747 40.800 0.076 0.000 0.988 375 D HN 0.572 nan 8.370 nan 0.000 0.480 376 W N 1.703 122.983 121.300 -0.033 0.000 2.318 376 W HA -0.222 4.438 4.660 -0.000 0.000 0.313 376 W C 2.238 178.790 176.519 0.055 0.000 1.221 376 W CA 1.476 58.801 57.345 -0.032 0.000 1.266 376 W CB -0.104 29.281 29.460 -0.125 0.000 1.150 376 W HN -0.175 nan 8.180 nan 0.000 0.496 377 M N -0.101 119.669 119.600 0.283 0.000 2.086 377 M HA -0.162 4.317 4.480 -0.000 0.000 0.261 377 M C 1.998 178.215 176.300 -0.137 0.000 1.067 377 M CA 1.704 57.078 55.300 0.122 0.000 1.116 377 M CB -1.680 31.000 32.600 0.133 0.000 1.348 377 M HN -0.068 nan 8.290 nan 0.000 0.407 378 R N 0.503 120.869 120.500 -0.223 0.000 2.159 378 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 378 R C 2.098 177.893 176.300 -0.841 0.000 1.131 378 R CA 1.260 57.007 56.100 -0.588 0.000 0.982 378 R CB -0.223 29.767 30.300 -0.517 0.000 0.868 378 R HN 0.412 nan 8.270 nan 0.000 0.453 379 K N -0.652 119.522 120.400 -0.375 0.000 2.044 379 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 379 K C 1.843 178.225 176.600 -0.363 0.000 1.049 379 K CA 0.974 57.117 56.287 -0.239 0.000 0.945 379 K CB -0.237 32.301 32.500 0.063 0.000 0.724 379 K HN 0.031 nan 8.250 nan 0.000 0.440 380 L N 1.396 122.436 121.223 -0.304 0.000 2.017 380 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 380 L C 2.255 179.078 176.870 -0.077 0.000 1.073 380 L CA 1.850 56.525 54.840 -0.274 0.000 0.745 380 L CB -0.587 41.374 42.059 -0.163 0.000 0.894 380 L HN 0.153 nan 8.230 nan 0.000 0.432 381 A N -1.117 121.632 122.820 -0.119 0.000 1.978 381 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 381 A C 2.251 179.867 177.584 0.053 0.000 1.170 381 A CA 1.852 53.859 52.037 -0.049 0.000 0.636 381 A CB -1.084 17.826 19.000 -0.151 0.000 0.810 381 A HN 0.554 nan 8.150 nan 0.000 0.448 382 F N -0.577 119.280 119.950 -0.154 0.000 2.113 382 F HA -0.174 4.352 4.527 -0.000 0.000 0.297 382 F C 2.787 178.485 175.800 -0.171 0.000 1.103 382 F CA 0.609 58.483 58.000 -0.210 0.000 1.248 382 F CB -0.139 38.599 39.000 -0.437 0.000 0.999 382 F HN 0.125 nan 8.300 nan 0.000 0.475 383 R N 0.218 120.631 120.500 -0.146 0.000 2.112 383 R HA -0.241 4.099 4.340 -0.000 0.000 0.242 383 R C 1.957 178.053 176.300 -0.340 0.000 1.137 383 R CA 1.935 57.668 56.100 -0.612 0.000 0.944 383 R CB -1.453 28.331 30.300 -0.859 0.000 0.857 383 R HN 0.356 nan 8.270 nan 0.000 0.435 384 Y N 0.403 120.631 120.300 -0.122 0.000 2.224 384 Y HA -0.167 4.383 4.550 -0.000 0.000 0.289 384 Y C 2.744 178.653 175.900 0.016 0.000 1.146 384 Y CA 1.700 59.783 58.100 -0.028 0.000 1.182 384 Y CB -0.308 38.135 38.460 -0.029 0.000 0.983 384 Y HN 0.094 nan 8.280 nan 0.000 0.524 385 R N 0.282 120.886 120.500 0.172 0.000 2.115 385 R HA -0.170 4.169 4.340 -0.000 0.000 0.230 385 R C 2.258 178.624 176.300 0.110 0.000 1.111 385 R CA 1.104 57.285 56.100 0.136 0.000 0.976 385 R CB -0.071 30.315 30.300 0.142 0.000 0.870 385 R HN 0.055 nan 8.270 nan 0.000 0.445 386 R N 0.275 120.835 120.500 0.101 0.000 2.070 386 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 386 R C 2.061 178.437 176.300 0.126 0.000 1.138 386 R CA 1.969 58.140 56.100 0.119 0.000 0.936 386 R CB -0.899 29.454 30.300 0.089 0.000 0.839 386 R HN 0.119 nan 8.270 nan 0.000 0.429 387 V N 1.464 121.455 119.914 0.128 0.000 2.282 387 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 387 V C 2.422 178.581 176.094 0.108 0.000 1.057 387 V CA 2.371 64.726 62.300 0.092 0.000 1.032 387 V CB -0.591 31.244 31.823 0.019 0.000 0.645 387 V HN 0.452 nan 8.190 nan 0.000 0.447 388 K N -0.051 120.409 120.400 0.099 0.000 2.063 388 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 388 K C 2.087 178.772 176.600 0.142 0.000 1.048 388 K CA 2.047 58.392 56.287 0.097 0.000 0.928 388 K CB -0.172 32.374 32.500 0.077 0.000 0.713 388 K HN 0.601 nan 8.250 nan 0.000 0.442 389 E N 0.053 120.327 120.200 0.124 0.000 2.110 389 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 389 E C 2.079 178.765 176.600 0.143 0.000 0.988 389 E CA 1.493 57.962 56.400 0.115 0.000 0.804 389 E CB -0.042 29.716 29.700 0.096 0.000 0.745 389 E HN 0.404 nan 8.360 nan 0.000 0.458 390 M N -0.442 119.265 119.600 0.177 0.000 2.200 390 M HA -0.117 4.363 4.480 -0.000 0.000 0.265 390 M C 2.180 178.643 176.300 0.273 0.000 1.066 390 M CA 1.073 56.531 55.300 0.263 0.000 1.127 390 M CB -0.262 32.440 32.600 0.170 0.000 1.379 390 M HN 0.158 nan 8.290 nan 0.000 0.420 391 Y N 1.913 122.261 120.300 0.079 0.000 2.128 391 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 391 Y C 2.134 178.063 175.900 0.047 0.000 1.154 391 Y CA 1.762 59.891 58.100 0.048 0.000 1.149 391 Y CB -0.229 38.245 38.460 0.023 0.000 0.976 391 Y HN 0.263 nan 8.280 nan 0.000 0.505 392 N N -0.748 118.098 118.700 0.243 0.000 2.331 392 N HA -0.117 4.623 4.740 -0.000 0.000 0.180 392 N C 1.784 177.278 175.510 -0.026 0.000 1.019 392 N CA 1.771 54.890 53.050 0.116 0.000 0.881 392 N CB -0.394 38.177 38.487 0.140 0.000 0.972 392 N HN 0.596 nan 8.380 nan 0.000 0.435 393 T N -3.168 111.345 114.554 -0.069 0.000 3.051 393 T HA 0.054 4.404 4.350 -0.000 0.000 0.255 393 T C 1.364 175.792 174.700 -0.453 0.000 1.085 393 T CA 0.384 62.326 62.100 -0.264 0.000 1.109 393 T CB -0.285 68.373 68.868 -0.349 0.000 0.921 393 T HN 0.143 nan 8.240 nan 0.000 0.488 394 Y N 1.699 121.930 120.300 -0.115 0.000 2.467 394 Y HA 0.364 4.914 4.550 -0.000 0.000 0.250 394 Y C 2.208 177.972 175.900 -0.227 0.000 1.155 394 Y CA -0.679 57.324 58.100 -0.161 0.000 1.249 394 Y CB 0.294 38.647 38.460 -0.179 0.000 1.146 394 Y HN 0.250 nan 8.280 nan 0.000 0.524 395 K N -0.211 120.073 120.400 -0.193 0.000 2.281 395 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 395 K C 0.430 176.933 176.600 -0.163 0.000 1.046 395 K CA 1.671 57.766 56.287 -0.319 0.000 0.938 395 K CB -0.087 32.112 32.500 -0.501 0.000 0.737 395 K HN 0.172 nan 8.250 nan 0.000 0.458 396 N N 0.616 119.252 118.700 -0.107 0.000 2.338 396 N HA 0.030 4.770 4.740 -0.000 0.000 0.251 396 N C -0.804 174.692 175.510 -0.025 0.000 1.199 396 N CA 0.045 53.063 53.050 -0.053 0.000 0.879 396 N CB 0.768 39.222 38.487 -0.054 0.000 1.159 396 N HN 0.260 nan 8.380 nan 0.000 0.514 397 N N -0.020 118.670 118.700 -0.016 0.000 2.605 397 N HA 0.055 4.794 4.740 -0.000 0.000 0.265 397 N C 0.763 176.299 175.510 0.043 0.000 1.625 397 N CA -0.057 53.008 53.050 0.025 0.000 0.862 397 N CB -0.145 38.338 38.487 -0.006 0.000 1.415 397 N HN -0.301 nan 8.380 nan 0.000 0.513 398 V N -0.178 119.685 119.914 -0.086 0.000 2.317 398 V HA -0.201 3.919 4.120 -0.000 0.000 0.251 398 V C 2.467 178.353 176.094 -0.347 0.000 1.065 398 V CA 2.527 64.615 62.300 -0.353 0.000 1.049 398 V CB -0.917 30.401 31.823 -0.842 0.000 0.651 398 V HN 0.597 nan 8.190 nan 0.000 0.450 399 G N -0.054 108.648 108.800 -0.163 0.000 2.450 399 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 399 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 399 G C 1.573 176.435 174.900 -0.063 0.000 1.130 399 G CA 0.948 46.003 45.100 -0.076 0.000 0.760 399 G HN 0.626 nan 8.290 nan 0.000 0.557 400 G N 0.274 109.090 108.800 0.028 0.000 2.471 400 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.219 400 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.219 400 G C 1.633 176.530 174.900 -0.006 0.000 1.125 400 G CA 1.012 46.194 45.100 0.136 0.000 0.775 400 G HN 0.430 nan 8.290 nan 0.000 0.548 401 L N 0.867 121.881 121.223 -0.348 0.000 2.221 401 L HA 0.336 4.675 4.340 -0.000 0.000 0.202 401 L C 2.420 178.917 176.870 -0.621 0.000 1.074 401 L CA 0.967 55.292 54.840 -0.858 0.000 0.795 401 L CB -0.165 41.219 42.059 -1.125 0.000 0.960 401 L HN 0.370 nan 8.230 nan 0.000 0.458 402 I N -2.755 117.514 120.570 -0.502 0.000 3.728 402 I HA 0.503 4.673 4.170 -0.000 0.000 0.307 402 I C 0.909 176.920 176.117 -0.177 0.000 1.276 402 I CA 0.297 61.356 61.300 -0.400 0.000 1.285 402 I CB -0.667 37.077 38.000 -0.427 0.000 1.038 402 I HN 0.254 nan 8.210 nan 0.000 0.445 403 G N 0.996 109.718 108.800 -0.130 0.000 2.603 403 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 403 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 403 G C 0.022 174.902 174.900 -0.033 0.000 1.286 403 G CA -0.192 44.875 45.100 -0.056 0.000 0.871 403 G HN 0.112 nan 8.290 nan 0.000 0.568 404 T N 2.083 116.631 114.554 -0.009 0.000 2.770 404 T HA 0.071 4.421 4.350 -0.000 0.000 0.258 404 T C 0.394 175.101 174.700 0.012 0.000 1.039 404 T CA 2.423 64.527 62.100 0.007 0.000 1.143 404 T CB -0.724 68.149 68.868 0.008 0.000 0.866 404 T HN 0.594 nan 8.240 nan 0.000 0.428 405 P HA -0.140 nan 4.420 nan 0.000 0.214 405 P C 1.250 178.560 177.300 0.017 0.000 1.163 405 P CA 1.482 64.588 63.100 0.009 0.000 0.889 405 P CB -0.040 31.663 31.700 0.004 0.000 0.790 406 K N -0.475 119.928 120.400 0.005 0.000 2.103 406 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 406 K C 2.599 179.235 176.600 0.059 0.000 1.048 406 K CA 0.984 57.276 56.287 0.007 0.000 0.930 406 K CB -0.293 32.181 32.500 -0.044 0.000 0.716 406 K HN 0.039 nan 8.250 nan 0.000 0.444 407 R N 1.674 122.212 120.500 0.062 0.000 2.080 407 R HA -0.184 4.156 4.340 -0.000 0.000 0.236 407 R C 1.830 178.268 176.300 0.231 0.000 1.137 407 R CA 1.786 57.998 56.100 0.186 0.000 0.943 407 R CB -0.053 30.326 30.300 0.132 0.000 0.846 407 R HN 0.295 nan 8.270 nan 0.000 0.431 408 E N -0.696 119.568 120.200 0.105 0.000 2.077 408 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 408 E C 1.932 178.552 176.600 0.034 0.000 0.989 408 E CA 1.801 58.230 56.400 0.048 0.000 0.800 408 E CB -0.139 29.574 29.700 0.021 0.000 0.746 408 E HN 0.418 nan 8.360 nan 0.000 0.452 409 T N 0.736 115.324 114.554 0.057 0.000 2.720 409 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 409 T C 1.258 175.995 174.700 0.062 0.000 1.037 409 T CA 1.422 63.547 62.100 0.042 0.000 1.144 409 T CB -0.412 68.484 68.868 0.046 0.000 0.864 409 T HN 0.395 nan 8.240 nan 0.000 0.444 410 W N 1.989 123.235 121.300 -0.091 0.000 2.333 410 W HA -0.057 4.603 4.660 -0.000 0.000 0.316 410 W C 1.725 178.170 176.519 -0.123 0.000 1.215 410 W CA 0.822 58.094 57.345 -0.121 0.000 1.278 410 W CB -0.814 28.568 29.460 -0.130 0.000 1.154 410 W HN 0.174 nan 8.180 nan 0.000 0.486 411 L N 0.358 121.384 121.223 -0.328 0.000 2.017 411 L HA -0.275 4.065 4.340 -0.000 0.000 0.208 411 L C 2.849 179.512 176.870 -0.344 0.000 1.073 411 L CA 1.448 55.967 54.840 -0.534 0.000 0.745 411 L CB -1.249 40.624 42.059 -0.310 0.000 0.894 411 L HN 0.027 nan 8.230 nan 0.000 0.432 412 Q N -0.224 119.463 119.800 -0.189 0.000 2.135 412 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 412 Q C 2.226 178.138 176.000 -0.148 0.000 0.981 412 Q CA 1.617 57.338 55.803 -0.137 0.000 0.856 412 Q CB -0.437 28.255 28.738 -0.076 0.000 0.902 412 Q HN 0.352 nan 8.270 nan 0.000 0.425 413 L N 0.452 121.580 121.223 -0.159 0.000 2.109 413 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 413 L C 2.259 178.999 176.870 -0.218 0.000 1.086 413 L CA 1.454 56.207 54.840 -0.144 0.000 0.760 413 L CB -0.262 41.740 42.059 -0.094 0.000 0.910 413 L HN 0.003 nan 8.230 nan 0.000 0.437 414 R N -0.270 120.017 120.500 -0.354 0.000 2.081 414 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 414 R C 2.171 178.300 176.300 -0.284 0.000 1.131 414 R CA 1.359 57.213 56.100 -0.410 0.000 0.960 414 R CB -1.058 28.851 30.300 -0.651 0.000 0.856 414 R HN 0.496 nan 8.270 nan 0.000 0.436 415 A N 1.442 124.109 122.820 -0.254 0.000 1.883 415 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 415 A C 2.062 179.574 177.584 -0.122 0.000 1.186 415 A CA 1.671 53.603 52.037 -0.175 0.000 0.624 415 A CB -0.437 18.471 19.000 -0.154 0.000 0.822 415 A HN 0.405 nan 8.150 nan 0.000 0.444 416 E N -0.741 119.393 120.200 -0.109 0.000 2.038 416 E HA -0.216 4.133 4.350 -0.000 0.000 0.195 416 E C 1.998 178.560 176.600 -0.064 0.000 1.000 416 E CA 1.292 57.651 56.400 -0.069 0.000 0.803 416 E CB -0.379 29.287 29.700 -0.058 0.000 0.750 416 E HN 0.489 nan 8.360 nan 0.000 0.448 417 L N 1.737 122.902 121.223 -0.097 0.000 2.043 417 L HA -0.232 4.107 4.340 -0.000 0.000 0.212 417 L C 2.244 179.067 176.870 -0.079 0.000 1.075 417 L CA 1.943 56.722 54.840 -0.103 0.000 0.752 417 L CB -0.332 41.639 42.059 -0.146 0.000 0.891 417 L HN -0.014 nan 8.230 nan 0.000 0.432 418 E N -0.516 119.632 120.200 -0.086 0.000 2.153 418 E HA -0.142 4.207 4.350 -0.000 0.000 0.194 418 E C 2.039 178.632 176.600 -0.013 0.000 0.988 418 E CA 1.307 57.675 56.400 -0.054 0.000 0.811 418 E CB -0.234 29.413 29.700 -0.088 0.000 0.746 418 E HN 0.611 nan 8.360 nan 0.000 0.466 419 A N -0.148 122.664 122.820 -0.014 0.000 1.930 419 A HA -0.014 4.305 4.320 -0.000 0.000 0.215 419 A C 2.105 179.725 177.584 0.060 0.000 1.176 419 A CA 0.966 53.013 52.037 0.015 0.000 0.632 419 A CB -0.535 18.465 19.000 0.000 0.000 0.819 419 A HN 0.346 nan 8.150 nan 0.000 0.445 420 L N 0.428 121.687 121.223 0.059 0.000 2.093 420 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 420 L C 2.359 179.369 176.870 0.232 0.000 1.085 420 L CA 2.432 57.350 54.840 0.130 0.000 0.755 420 L CB -0.349 41.766 42.059 0.093 0.000 0.904 420 L HN 0.491 nan 8.230 nan 0.000 0.435 421 T N -4.736 109.905 114.554 0.144 0.000 3.144 421 T HA 0.095 4.445 4.350 -0.000 0.000 0.249 421 T C 0.211 175.103 174.700 0.320 0.000 1.089 421 T CA 0.133 62.373 62.100 0.235 0.000 0.989 421 T CB -0.492 68.379 68.868 0.006 0.000 0.992 421 T HN 0.389 nan 8.240 nan 0.000 0.540 422 D N 1.756 122.293 120.400 0.229 0.000 2.737 422 D HA -0.180 4.459 4.640 -0.000 0.000 0.238 422 D C 0.554 176.992 176.300 0.230 0.000 1.157 422 D CA 0.760 54.885 54.000 0.209 0.000 0.694 422 D CB -1.909 39.022 40.800 0.219 0.000 1.021 422 D HN 0.688 nan 8.370 nan 0.000 0.420 423 L N -3.060 118.208 121.223 0.075 0.000 4.040 423 L HA -0.278 4.062 4.340 -0.000 0.000 0.410 423 L C 1.936 178.707 176.870 -0.165 0.000 1.187 423 L CA 0.531 55.282 54.840 -0.150 0.000 0.956 423 L CB -1.552 40.252 42.059 -0.425 0.000 2.022 423 L HN 0.457 nan 8.230 nan 0.000 0.897 424 W N 1.142 122.394 121.300 -0.081 0.000 2.311 424 W HA -0.253 4.407 4.660 -0.000 0.000 0.326 424 W C 2.040 178.502 176.519 -0.095 0.000 1.239 424 W CA 2.302 59.535 57.345 -0.186 0.000 1.258 424 W CB -0.426 28.860 29.460 -0.289 0.000 1.165 424 W HN 0.358 nan 8.180 nan 0.000 0.466 425 L N 1.377 122.800 121.223 0.333 0.000 2.042 425 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 425 L C 2.481 179.403 176.870 0.085 0.000 1.076 425 L CA 2.903 57.880 54.840 0.228 0.000 0.749 425 L CB -1.305 40.849 42.059 0.159 0.000 0.893 425 L HN -0.109 nan 8.230 nan 0.000 0.432 426 T N -1.299 113.243 114.554 -0.020 0.000 2.720 426 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 426 T C 1.749 176.442 174.700 -0.012 0.000 1.037 426 T CA 1.709 63.763 62.100 -0.076 0.000 1.144 426 T CB -0.400 68.356 68.868 -0.186 0.000 0.864 426 T HN 0.464 nan 8.240 nan 0.000 0.444 427 H N 1.268 120.358 119.070 0.034 0.000 2.326 427 H HA 0.007 4.563 4.556 -0.000 0.000 0.301 427 H C 2.831 178.141 175.328 -0.030 0.000 1.081 427 H CA 1.716 57.762 56.048 -0.003 0.000 1.334 427 H CB -0.896 28.865 29.762 -0.002 0.000 1.385 427 H HN 0.473 nan 8.280 nan 0.000 0.504 428 S N 0.717 116.478 115.700 0.101 0.000 2.382 428 S HA -0.083 4.387 4.470 -0.000 0.000 0.228 428 S C 2.339 176.911 174.600 -0.047 0.000 1.027 428 S CA 0.780 59.007 58.200 0.044 0.000 0.991 428 S CB -0.776 62.498 63.200 0.123 0.000 0.823 428 S HN 0.240 nan 8.310 nan 0.000 0.469 429 L N 0.757 121.969 121.223 -0.019 0.000 2.083 429 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 429 L C 2.754 179.582 176.870 -0.070 0.000 1.083 429 L CA 1.098 55.898 54.840 -0.066 0.000 0.752 429 L CB -0.369 41.672 42.059 -0.031 0.000 0.899 429 L HN 0.233 nan 8.230 nan 0.000 0.433 430 K N 0.082 120.470 120.400 -0.020 0.000 2.026 430 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 430 K C 2.179 178.750 176.600 -0.048 0.000 1.048 430 K CA 1.529 57.805 56.287 -0.018 0.000 0.929 430 K CB -0.583 31.935 32.500 0.029 0.000 0.713 430 K HN 0.283 nan 8.250 nan 0.000 0.439 431 A N 1.642 124.442 122.820 -0.034 0.000 1.865 431 A HA -0.143 4.176 4.320 -0.000 0.000 0.217 431 A C 2.428 179.961 177.584 -0.086 0.000 1.191 431 A CA 1.402 53.422 52.037 -0.028 0.000 0.623 431 A CB -0.794 18.270 19.000 0.106 0.000 0.826 431 A HN 0.187 nan 8.150 nan 0.000 0.444 432 L N -0.114 121.001 121.223 -0.179 0.000 2.012 432 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 432 L C 2.299 179.037 176.870 -0.219 0.000 1.073 432 L CA 1.519 56.182 54.840 -0.294 0.000 0.748 432 L CB -0.727 41.047 42.059 -0.475 0.000 0.891 432 L HN 0.396 nan 8.230 nan 0.000 0.431 433 N N -0.116 118.483 118.700 -0.168 0.000 2.289 433 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 433 N C 1.770 177.214 175.510 -0.109 0.000 1.016 433 N CA 0.961 53.934 53.050 -0.127 0.000 0.872 433 N CB -0.282 38.149 38.487 -0.092 0.000 0.973 433 N HN 0.162 nan 8.380 nan 0.000 0.433 434 L N 1.428 122.583 121.223 -0.113 0.000 2.056 434 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 434 L C 1.869 178.661 176.870 -0.130 0.000 1.078 434 L CA 1.213 55.987 54.840 -0.110 0.000 0.749 434 L CB -0.555 41.434 42.059 -0.117 0.000 0.901 434 L HN 0.031 nan 8.230 nan 0.000 0.433 435 I N -0.600 119.862 120.570 -0.179 0.000 2.394 435 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 435 I C 2.198 178.259 176.117 -0.092 0.000 1.136 435 I CA 0.950 62.133 61.300 -0.195 0.000 1.425 435 I CB -1.560 36.272 38.000 -0.280 0.000 1.079 435 I HN 0.367 nan 8.210 nan 0.000 0.425 436 N N 1.550 120.188 118.700 -0.103 0.000 2.004 436 N HA -0.215 4.524 4.740 -0.000 0.000 0.196 436 N C 2.111 177.594 175.510 -0.044 0.000 1.064 436 N CA 2.592 55.597 53.050 -0.074 0.000 0.855 436 N CB -0.165 38.266 38.487 -0.094 0.000 1.056 436 N HN 0.340 nan 8.380 nan 0.000 0.423 437 S N 0.022 115.693 115.700 -0.049 0.000 2.423 437 S HA -0.176 4.294 4.470 -0.000 0.000 0.238 437 S C 0.743 175.329 174.600 -0.024 0.000 1.028 437 S CA 0.709 58.888 58.200 -0.034 0.000 1.000 437 S CB -0.569 62.608 63.200 -0.038 0.000 0.797 437 S HN 0.251 nan 8.310 nan 0.000 0.487 438 R N 2.826 123.309 120.500 -0.028 0.000 2.446 438 R HA 0.115 4.455 4.340 -0.000 0.000 0.314 438 R C -1.166 175.136 176.300 0.003 0.000 1.003 438 R CA -0.919 55.174 56.100 -0.013 0.000 1.018 438 R CB 0.177 30.472 30.300 -0.008 0.000 0.945 438 R HN 0.362 nan 8.270 nan 0.000 0.419 439 P HA -0.217 nan 4.420 nan 0.000 0.216 439 P C -0.031 177.281 177.300 0.020 0.000 1.157 439 P CA 1.582 64.689 63.100 0.011 0.000 0.880 439 P CB 0.238 31.943 31.700 0.007 0.000 0.791 440 N N -1.293 117.417 118.700 0.017 0.000 2.328 440 N HA 0.131 4.871 4.740 -0.000 0.000 0.247 440 N C -0.407 175.111 175.510 0.013 0.000 1.165 440 N CA -0.020 53.040 53.050 0.016 0.000 0.873 440 N CB 0.096 38.585 38.487 0.004 0.000 1.125 440 N HN 0.170 nan 8.380 nan 0.000 0.513 441 C N 0.211 119.534 119.300 0.039 0.000 2.507 441 C HA 0.665 5.125 4.460 -0.000 0.000 0.319 441 C C 0.306 175.348 174.990 0.086 0.000 1.208 441 C CA -0.877 58.191 59.018 0.084 0.000 1.619 441 C CB 2.128 29.982 27.740 0.190 0.000 2.230 441 C HN 0.055 nan 8.230 nan 0.000 0.492 442 V N 3.269 123.241 119.914 0.097 0.000 3.078 442 V HA 0.609 4.729 4.120 -0.000 0.000 0.311 442 V C -1.384 174.820 176.094 0.183 0.000 1.138 442 V CA -0.445 61.911 62.300 0.093 0.000 1.007 442 V CB 2.374 34.230 31.823 0.054 0.000 1.045 442 V HN 0.916 nan 8.190 nan 0.000 0.432 443 N N 2.612 121.413 118.700 0.168 0.000 2.400 443 N HA 0.664 5.404 4.740 -0.000 0.000 0.288 443 N C -1.140 174.655 175.510 0.476 0.000 1.024 443 N CA -0.146 53.078 53.050 0.289 0.000 0.894 443 N CB 1.984 40.380 38.487 -0.152 0.000 1.173 443 N HN 0.457 nan 8.380 nan 0.000 0.487 444 V N 2.184 122.520 119.914 0.703 0.000 2.823 444 V HA 0.456 4.576 4.120 -0.000 0.000 0.312 444 V C -0.592 175.950 176.094 0.748 0.000 1.072 444 V CA -0.853 61.871 62.300 0.707 0.000 0.937 444 V CB 2.421 34.539 31.823 0.492 0.000 1.013 444 V HN 0.418 nan 8.190 nan 0.000 0.430 445 L N 4.553 126.031 121.223 0.425 0.000 2.346 445 L HA 0.816 5.155 4.340 -0.000 0.000 0.276 445 L C -0.806 176.231 176.870 0.279 0.000 1.006 445 L CA -0.149 54.765 54.840 0.123 0.000 0.817 445 L CB 1.932 43.639 42.059 -0.586 0.000 1.272 445 L HN 0.440 nan 8.230 nan 0.000 0.421 446 V N 4.025 124.117 119.914 0.297 0.000 2.462 446 V HA 0.508 4.628 4.120 -0.000 0.000 0.288 446 V C -0.260 175.979 176.094 0.242 0.000 1.020 446 V CA -0.381 62.114 62.300 0.324 0.000 0.857 446 V CB 1.488 33.598 31.823 0.478 0.000 1.013 446 V HN 0.869 nan 8.190 nan 0.000 0.431 447 T N 1.655 116.306 114.554 0.162 0.000 2.908 447 T HA 0.412 4.762 4.350 -0.000 0.000 0.290 447 T C 1.030 175.796 174.700 0.110 0.000 1.034 447 T CA 0.345 62.517 62.100 0.121 0.000 1.010 447 T CB 1.895 70.798 68.868 0.058 0.000 1.068 447 T HN 0.783 nan 8.240 nan 0.000 0.481 448 T N 0.390 115.009 114.554 0.107 0.000 3.169 448 T HA 0.200 4.550 4.350 -0.000 0.000 0.250 448 T C 0.728 175.498 174.700 0.118 0.000 1.111 448 T CA -0.150 62.012 62.100 0.103 0.000 1.010 448 T CB -0.468 68.461 68.868 0.101 0.000 0.984 448 T HN 0.523 nan 8.240 nan 0.000 0.537 449 T N 3.044 117.665 114.554 0.111 0.000 2.910 449 T HA 0.234 4.584 4.350 -0.000 0.000 0.293 449 T C 0.292 175.062 174.700 0.117 0.000 1.015 449 T CA -0.578 61.595 62.100 0.121 0.000 1.094 449 T CB 1.094 70.007 68.868 0.075 0.000 0.968 449 T HN 0.361 nan 8.240 nan 0.000 0.521 450 Q N 1.179 121.067 119.800 0.146 0.000 2.428 450 Q HA 0.033 4.373 4.340 -0.000 0.000 0.276 450 Q C 1.249 177.327 176.000 0.130 0.000 1.059 450 Q CA -0.447 55.454 55.803 0.163 0.000 0.923 450 Q CB 0.464 29.344 28.738 0.237 0.000 1.283 450 Q HN 0.500 nan 8.270 nan 0.000 0.447 451 L N 3.180 124.488 121.223 0.141 0.000 1.997 451 L HA -0.288 4.052 4.340 -0.000 0.000 0.216 451 L C 1.823 178.745 176.870 0.087 0.000 1.074 451 L CA 1.887 56.793 54.840 0.110 0.000 0.763 451 L CB -0.380 41.772 42.059 0.155 0.000 0.890 451 L HN 0.745 nan 8.230 nan 0.000 0.434 452 I N -0.224 120.428 120.570 0.137 0.000 2.142 452 I HA -0.188 3.982 4.170 -0.000 0.000 0.240 452 I C 0.037 176.115 176.117 -0.064 0.000 1.078 452 I CA 1.662 63.000 61.300 0.064 0.000 1.343 452 I CB -2.678 35.430 38.000 0.180 0.000 1.046 452 I HN 0.242 nan 8.210 nan 0.000 0.405 453 P HA -0.119 nan 4.420 nan 0.000 0.215 453 P C 1.727 178.969 177.300 -0.096 0.000 1.153 453 P CA 2.006 65.001 63.100 -0.174 0.000 0.853 453 P CB -0.037 31.616 31.700 -0.078 0.000 0.788 454 A N -0.463 122.328 122.820 -0.048 0.000 1.917 454 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 454 A C 2.210 179.751 177.584 -0.071 0.000 1.182 454 A CA 1.687 53.686 52.037 -0.065 0.000 0.633 454 A CB -1.743 17.234 19.000 -0.038 0.000 0.819 454 A HN 0.129 nan 8.150 nan 0.000 0.448 455 L N -1.063 120.132 121.223 -0.047 0.000 2.093 455 L HA -0.174 4.165 4.340 -0.000 0.000 0.208 455 L C 3.088 179.964 176.870 0.010 0.000 1.085 455 L CA 0.916 55.758 54.840 0.005 0.000 0.755 455 L CB -0.581 41.477 42.059 -0.002 0.000 0.904 455 L HN 0.460 nan 8.230 nan 0.000 0.435 456 A N 0.228 123.008 122.820 -0.068 0.000 1.902 456 A HA -0.208 4.111 4.320 -0.000 0.000 0.217 456 A C 2.341 179.852 177.584 -0.123 0.000 1.181 456 A CA 1.576 53.541 52.037 -0.120 0.000 0.623 456 A CB -0.301 18.602 19.000 -0.162 0.000 0.818 456 A HN 0.292 nan 8.150 nan 0.000 0.443 457 K N -0.477 119.841 120.400 -0.136 0.000 1.991 457 K HA -0.108 4.212 4.320 -0.000 0.000 0.212 457 K C 1.916 178.517 176.600 0.001 0.000 1.049 457 K CA 1.553 57.761 56.287 -0.132 0.000 0.932 457 K CB -0.630 31.718 32.500 -0.254 0.000 0.717 457 K HN 0.254 nan 8.250 nan 0.000 0.441 458 V N 2.134 122.039 119.914 -0.014 0.000 2.317 458 V HA -0.293 3.827 4.120 -0.000 0.000 0.251 458 V C 2.304 178.453 176.094 0.091 0.000 1.065 458 V CA 1.813 64.152 62.300 0.065 0.000 1.049 458 V CB -0.480 31.409 31.823 0.110 0.000 0.651 458 V HN 0.276 nan 8.190 nan 0.000 0.450 459 L N -1.115 120.123 121.223 0.026 0.000 2.027 459 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 459 L C 2.308 179.141 176.870 -0.063 0.000 1.074 459 L CA 1.445 56.238 54.840 -0.078 0.000 0.745 459 L CB -0.486 41.472 42.059 -0.168 0.000 0.898 459 L HN 0.267 nan 8.230 nan 0.000 0.433 460 L N -1.704 119.475 121.223 -0.073 0.000 2.275 460 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 460 L C 1.468 178.458 176.870 0.199 0.000 1.119 460 L CA 0.946 55.772 54.840 -0.024 0.000 0.790 460 L CB -0.259 41.724 42.059 -0.126 0.000 0.919 460 L HN 0.265 nan 8.230 nan 0.000 0.443 461 Y N -0.258 120.085 120.300 0.071 0.000 2.524 461 Y HA 0.240 4.789 4.550 -0.000 0.000 0.266 461 Y C 1.644 177.583 175.900 0.066 0.000 1.180 461 Y CA 0.140 58.270 58.100 0.050 0.000 1.244 461 Y CB 0.245 38.684 38.460 -0.035 0.000 1.125 461 Y HN 0.196 nan 8.280 nan 0.000 0.524 462 G N 0.579 109.503 108.800 0.207 0.000 2.203 462 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.263 462 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.263 462 G C 0.813 175.773 174.900 0.100 0.000 1.012 462 G CA 0.797 45.983 45.100 0.142 0.000 0.749 462 G HN 0.503 nan 8.290 nan 0.000 0.512 463 L N -0.170 121.133 121.223 0.132 0.000 2.529 463 L HA 0.235 4.575 4.340 -0.000 0.000 0.223 463 L C 2.876 179.858 176.870 0.186 0.000 1.113 463 L CA 0.769 55.708 54.840 0.165 0.000 0.861 463 L CB -0.234 41.965 42.059 0.234 0.000 1.012 463 L HN 0.297 nan 8.230 nan 0.000 0.461 464 G N -0.540 108.304 108.800 0.074 0.000 2.469 464 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.220 464 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.220 464 G C 1.759 176.644 174.900 -0.025 0.000 1.136 464 G CA 1.199 46.260 45.100 -0.066 0.000 0.759 464 G HN 0.341 nan 8.290 nan 0.000 0.562 465 S N -0.721 114.961 115.700 -0.029 0.000 2.453 465 S HA 0.001 4.471 4.470 -0.000 0.000 0.231 465 S C 2.240 176.831 174.600 -0.015 0.000 1.005 465 S CA 1.191 59.376 58.200 -0.025 0.000 0.949 465 S CB -0.021 63.158 63.200 -0.034 0.000 0.774 465 S HN 0.152 nan 8.310 nan 0.000 0.510 466 V N -0.127 119.772 119.914 -0.024 0.000 3.125 466 V HA 0.333 4.453 4.120 -0.000 0.000 0.249 466 V C 0.223 176.162 176.094 -0.258 0.000 1.113 466 V CA 0.422 62.619 62.300 -0.172 0.000 1.106 466 V CB -0.439 31.209 31.823 -0.292 0.000 0.768 466 V HN 0.370 nan 8.190 nan 0.000 0.468 467 F N 2.778 122.773 119.950 0.075 0.000 2.426 467 F HA 0.514 5.041 4.527 -0.000 0.000 0.348 467 F C -2.271 173.645 175.800 0.193 0.000 1.124 467 F CA -2.679 55.394 58.000 0.121 0.000 1.008 467 F CB 1.659 40.727 39.000 0.114 0.000 1.139 467 F HN -0.061 nan 8.300 nan 0.000 0.452 468 P HA 0.069 nan 4.420 nan 0.000 0.276 468 P C 0.993 178.377 177.300 0.140 0.000 1.230 468 P CA -0.117 63.135 63.100 0.254 0.000 0.776 468 P CB 1.579 33.394 31.700 0.192 0.000 0.888 469 I N 3.272 123.829 120.570 -0.023 0.000 2.182 469 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 469 I C 1.687 177.607 176.117 -0.328 0.000 1.073 469 I CA 1.891 62.915 61.300 -0.460 0.000 1.335 469 I CB -0.467 37.236 38.000 -0.496 0.000 1.031 469 I HN 0.421 nan 8.210 nan 0.000 0.420 470 E N -0.493 119.625 120.200 -0.137 0.000 2.416 470 E HA -0.057 4.293 4.350 -0.000 0.000 0.189 470 E C 0.351 176.964 176.600 0.023 0.000 1.091 470 E CA 0.252 56.586 56.400 -0.110 0.000 0.889 470 E CB -0.761 29.038 29.700 0.165 0.000 1.015 470 E HN 0.528 nan 8.360 nan 0.000 0.479 471 N N 0.415 119.126 118.700 0.018 0.000 2.235 471 N HA 0.299 5.039 4.740 -0.000 0.000 0.231 471 N C -0.754 174.861 175.510 0.174 0.000 1.177 471 N CA -0.118 53.087 53.050 0.258 0.000 0.874 471 N CB 0.762 39.507 38.487 0.429 0.000 1.097 471 N HN 0.180 nan 8.380 nan 0.000 0.518 472 I N 0.792 121.240 120.570 -0.205 0.000 2.378 472 I HA 0.320 4.489 4.170 -0.000 0.000 0.291 472 I C -1.093 174.841 176.117 -0.305 0.000 0.992 472 I CA -0.806 60.381 61.300 -0.188 0.000 1.154 472 I CB 1.041 38.878 38.000 -0.272 0.000 1.315 472 I HN -0.084 nan 8.210 nan 0.000 0.448 473 Y N 3.360 123.683 120.300 0.038 0.000 2.391 473 Y HA 0.322 4.871 4.550 -0.000 0.000 0.341 473 Y C 0.298 176.242 175.900 0.073 0.000 0.965 473 Y CA -0.838 57.318 58.100 0.094 0.000 1.067 473 Y CB 2.171 40.742 38.460 0.184 0.000 1.199 473 Y HN 0.406 nan 8.280 nan 0.000 0.450 474 S N 1.967 117.792 115.700 0.208 0.000 2.410 474 S HA 0.538 5.008 4.470 -0.000 0.000 0.304 474 S C 0.745 175.434 174.600 0.148 0.000 1.095 474 S CA -0.229 58.059 58.200 0.147 0.000 1.089 474 S CB 0.303 63.574 63.200 0.117 0.000 0.968 474 S HN 0.841 nan 8.310 nan 0.000 0.480 475 A N 3.980 126.873 122.820 0.121 0.000 2.252 475 A HA 0.085 4.405 4.320 -0.000 0.000 0.207 475 A C 2.030 179.648 177.584 0.057 0.000 1.194 475 A CA 0.935 53.013 52.037 0.070 0.000 0.809 475 A CB -0.950 18.062 19.000 0.021 0.000 0.814 475 A HN 0.951 nan 8.150 nan 0.000 0.482 476 T N -1.583 113.019 114.554 0.081 0.000 2.788 476 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 476 T C 1.834 176.574 174.700 0.065 0.000 1.044 476 T CA 1.593 63.739 62.100 0.078 0.000 1.139 476 T CB -0.215 68.714 68.868 0.101 0.000 0.867 476 T HN 0.526 nan 8.240 nan 0.000 0.454 477 K N 1.423 121.866 120.400 0.071 0.000 1.967 477 K HA -0.089 4.231 4.320 -0.000 0.000 0.212 477 K C 2.168 178.791 176.600 0.040 0.000 1.044 477 K CA 1.870 58.193 56.287 0.060 0.000 0.942 477 K CB -0.291 32.250 32.500 0.069 0.000 0.726 477 K HN 0.556 nan 8.250 nan 0.000 0.440 478 T N -2.322 112.252 114.554 0.033 0.000 3.085 478 T HA 0.366 4.715 4.350 -0.000 0.000 0.264 478 T C 0.368 175.057 174.700 -0.019 0.000 1.019 478 T CA 0.017 62.124 62.100 0.011 0.000 0.910 478 T CB 0.623 69.501 68.868 0.016 0.000 1.059 478 T HN 0.510 nan 8.240 nan 0.000 0.542 479 G N 1.665 110.448 108.800 -0.028 0.000 2.705 479 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 479 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 479 G C 0.197 174.993 174.900 -0.173 0.000 1.285 479 G CA -0.321 44.731 45.100 -0.081 0.000 0.800 479 G HN 0.243 nan 8.290 nan 0.000 0.611 480 K N 0.068 120.297 120.400 -0.285 0.000 2.103 480 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 480 K C 2.302 178.291 176.600 -1.018 0.000 1.048 480 K CA 1.806 57.705 56.287 -0.646 0.000 0.930 480 K CB -0.008 32.083 32.500 -0.681 0.000 0.716 480 K HN 0.650 nan 8.250 nan 0.000 0.444 481 E N 0.383 120.221 120.200 -0.604 0.000 2.077 481 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 481 E C 2.043 178.572 176.600 -0.118 0.000 0.989 481 E CA 1.147 57.315 56.400 -0.388 0.000 0.800 481 E CB 0.033 29.590 29.700 -0.237 0.000 0.746 481 E HN 0.147 nan 8.360 nan 0.000 0.452 482 S N -0.483 115.151 115.700 -0.109 0.000 2.356 482 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 482 S C 2.136 176.736 174.600 -0.001 0.000 1.032 482 S CA 1.377 59.566 58.200 -0.017 0.000 1.005 482 S CB -0.466 62.722 63.200 -0.020 0.000 0.867 482 S HN 0.538 nan 8.310 nan 0.000 0.449 483 C N 0.947 120.214 119.300 -0.055 0.000 2.425 483 C HA 0.030 4.489 4.460 -0.000 0.000 0.277 483 C C 2.279 177.329 174.990 0.101 0.000 1.280 483 C CA 0.435 59.449 59.018 -0.008 0.000 1.744 483 C CB -1.900 25.840 27.740 0.001 0.000 1.989 483 C HN 0.678 nan 8.230 nan 0.000 0.491 484 F N 0.744 120.681 119.950 -0.022 0.000 2.171 484 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 484 F C 2.698 178.468 175.800 -0.051 0.000 1.090 484 F CA 1.243 59.237 58.000 -0.010 0.000 1.293 484 F CB -0.396 38.649 39.000 0.075 0.000 1.013 484 F HN 0.385 nan 8.300 nan 0.000 0.486 485 E N 1.113 121.426 120.200 0.189 0.000 2.047 485 E HA -0.242 4.108 4.350 -0.000 0.000 0.191 485 E C 2.325 178.901 176.600 -0.040 0.000 0.987 485 E CA 0.776 57.171 56.400 -0.008 0.000 0.799 485 E CB -0.105 29.599 29.700 0.005 0.000 0.752 485 E HN 0.249 nan 8.360 nan 0.000 0.449 486 R N 0.521 121.018 120.500 -0.004 0.000 2.091 486 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 486 R C 2.301 178.599 176.300 -0.004 0.000 1.136 486 R CA 1.651 57.748 56.100 -0.004 0.000 0.959 486 R CB -0.295 30.018 30.300 0.022 0.000 0.856 486 R HN 0.237 nan 8.270 nan 0.000 0.437 487 I N 0.357 120.906 120.570 -0.035 0.000 2.315 487 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 487 I C 2.280 178.515 176.117 0.196 0.000 1.117 487 I CA 1.231 62.595 61.300 0.107 0.000 1.404 487 I CB -0.095 37.950 38.000 0.075 0.000 1.071 487 I HN 0.275 nan 8.210 nan 0.000 0.419 488 M N -0.503 119.016 119.600 -0.135 0.000 2.296 488 M HA -0.170 4.310 4.480 -0.000 0.000 0.265 488 M C 2.180 178.466 176.300 -0.024 0.000 1.064 488 M CA 1.281 56.376 55.300 -0.343 0.000 1.109 488 M CB -0.311 31.945 32.600 -0.574 0.000 1.396 488 M HN 0.219 nan 8.290 nan 0.000 0.430 489 Q N 0.107 119.895 119.800 -0.021 0.000 2.172 489 Q HA -0.094 4.245 4.340 -0.000 0.000 0.200 489 Q C 2.008 178.018 176.000 0.018 0.000 0.964 489 Q CA 1.244 57.045 55.803 -0.004 0.000 0.855 489 Q CB -0.405 28.320 28.738 -0.021 0.000 0.918 489 Q HN 0.544 nan 8.270 nan 0.000 0.444 490 R N -0.517 119.997 120.500 0.024 0.000 2.115 490 R HA -0.059 4.281 4.340 -0.000 0.000 0.226 490 R C 1.164 177.305 176.300 -0.265 0.000 1.100 490 R CA 1.016 57.040 56.100 -0.128 0.000 0.980 490 R CB 0.075 30.263 30.300 -0.186 0.000 0.875 490 R HN 0.136 nan 8.270 nan 0.000 0.445 491 F N -0.502 119.557 119.950 0.181 0.000 2.720 491 F HA 0.399 4.926 4.527 -0.000 0.000 0.301 491 F C 0.964 176.857 175.800 0.154 0.000 1.103 491 F CA 0.579 58.684 58.000 0.175 0.000 1.291 491 F CB 1.251 40.367 39.000 0.193 0.000 1.086 491 F HN 0.278 nan 8.300 nan 0.000 0.592 492 G N 0.591 109.578 108.800 0.312 0.000 2.541 492 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 492 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 492 G C -0.032 175.019 174.900 0.251 0.000 1.286 492 G CA -0.929 44.296 45.100 0.208 0.000 0.894 492 G HN 0.151 nan 8.290 nan 0.000 0.575 493 R N -0.445 120.146 120.500 0.150 0.000 2.362 493 R HA 0.270 4.610 4.340 -0.000 0.000 0.227 493 R C 2.110 178.479 176.300 0.115 0.000 0.905 493 R CA 0.420 56.601 56.100 0.136 0.000 1.067 493 R CB 0.344 30.682 30.300 0.063 0.000 1.078 493 R HN 0.412 nan 8.270 nan 0.000 0.516 494 K N 0.451 120.908 120.400 0.095 0.000 2.314 494 K HA 0.200 4.520 4.320 -0.000 0.000 0.198 494 K C 0.481 177.088 176.600 0.013 0.000 1.045 494 K CA 0.215 56.531 56.287 0.048 0.000 0.988 494 K CB 0.561 33.082 32.500 0.035 0.000 0.783 494 K HN 0.073 nan 8.250 nan 0.000 0.484 495 A N 1.423 124.243 122.820 -0.000 0.000 2.302 495 A HA 0.366 4.686 4.320 -0.000 0.000 0.285 495 A C -0.168 177.270 177.584 -0.243 0.000 1.105 495 A CA -0.610 51.318 52.037 -0.182 0.000 0.816 495 A CB 0.748 19.547 19.000 -0.334 0.000 1.067 495 A HN 0.049 nan 8.150 nan 0.000 0.489 496 V N 0.229 119.947 119.914 -0.326 0.000 2.427 496 V HA 0.683 4.803 4.120 -0.000 0.000 0.286 496 V C -1.244 174.561 176.094 -0.481 0.000 1.034 496 V CA -0.662 61.498 62.300 -0.234 0.000 0.893 496 V CB 0.499 32.222 31.823 -0.167 0.000 0.982 496 V HN 0.605 nan 8.190 nan 0.000 0.452 497 Y N 3.578 123.752 120.300 -0.211 0.000 2.335 497 Y HA 0.651 5.201 4.550 -0.000 0.000 0.339 497 Y C 0.281 176.002 175.900 -0.299 0.000 0.987 497 Y CA -0.818 57.112 58.100 -0.283 0.000 1.140 497 Y CB 1.849 40.187 38.460 -0.204 0.000 1.173 497 Y HN 0.549 nan 8.280 nan 0.000 0.486 498 V N 5.373 125.065 119.914 -0.371 0.000 2.328 498 V HA 0.309 4.428 4.120 -0.000 0.000 0.278 498 V C -0.259 175.689 176.094 -0.244 0.000 1.021 498 V CA -0.911 61.200 62.300 -0.315 0.000 0.838 498 V CB 1.065 32.557 31.823 -0.553 0.000 0.999 498 V HN 0.526 nan 8.190 nan 0.000 0.447 499 V N 7.002 126.863 119.914 -0.088 0.000 2.498 499 V HA 0.479 4.599 4.120 -0.000 0.000 0.279 499 V C -0.012 176.056 176.094 -0.044 0.000 1.048 499 V CA -0.228 62.044 62.300 -0.047 0.000 0.967 499 V CB 1.473 33.346 31.823 0.084 0.000 0.988 499 V HN 0.661 nan 8.190 nan 0.000 0.473 500 I N 3.619 124.114 120.570 -0.126 0.000 2.498 500 I HA 0.866 5.036 4.170 -0.000 0.000 0.290 500 I C 0.378 176.535 176.117 0.067 0.000 1.032 500 I CA -0.144 61.017 61.300 -0.233 0.000 1.073 500 I CB 2.076 39.736 38.000 -0.566 0.000 1.251 500 I HN 0.827 nan 8.210 nan 0.000 0.426 501 G N 3.839 112.669 108.800 0.049 0.000 2.338 501 G HA2 0.151 4.110 3.960 -0.000 0.000 0.295 501 G HA3 0.151 4.110 3.960 -0.000 0.000 0.295 501 G C -0.629 174.486 174.900 0.358 0.000 1.461 501 G CA -0.376 44.915 45.100 0.319 0.000 0.817 501 G HN 0.623 nan 8.290 nan 0.000 0.556 502 D N -0.560 120.053 120.400 0.354 0.000 2.366 502 D HA 0.178 4.817 4.640 -0.000 0.000 0.205 502 D C 1.140 177.620 176.300 0.299 0.000 1.022 502 D CA 0.724 54.917 54.000 0.321 0.000 0.868 502 D CB 0.537 41.517 40.800 0.299 0.000 0.953 502 D HN 0.684 nan 8.370 nan 0.000 0.514 503 G N 0.734 109.712 108.800 0.298 0.000 2.522 503 G HA2 0.388 4.348 3.960 -0.000 0.000 0.304 503 G HA3 0.388 4.348 3.960 -0.000 0.000 0.304 503 G C 1.124 176.122 174.900 0.165 0.000 1.210 503 G CA -0.011 45.215 45.100 0.211 0.000 0.960 503 G HN 0.065 nan 8.290 nan 0.000 0.497 504 V N -2.723 117.238 119.914 0.079 0.000 2.992 504 V HA 0.142 4.262 4.120 -0.000 0.000 0.250 504 V C 1.981 178.044 176.094 -0.051 0.000 1.090 504 V CA 1.646 63.943 62.300 -0.005 0.000 1.101 504 V CB -0.416 31.406 31.823 -0.002 0.000 0.743 504 V HN 0.768 nan 8.190 nan 0.000 0.468 505 E N 1.320 121.512 120.200 -0.013 0.000 2.051 505 E HA -0.259 4.091 4.350 -0.000 0.000 0.192 505 E C 2.195 178.757 176.600 -0.064 0.000 0.991 505 E CA 2.056 58.425 56.400 -0.052 0.000 0.799 505 E CB -0.070 29.608 29.700 -0.036 0.000 0.748 505 E HN 0.845 nan 8.360 nan 0.000 0.449 506 E N 0.521 120.746 120.200 0.041 0.000 2.058 506 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 506 E C 2.118 178.654 176.600 -0.107 0.000 0.997 506 E CA 1.441 57.968 56.400 0.212 0.000 0.801 506 E CB -0.186 29.753 29.700 0.399 0.000 0.746 506 E HN 0.323 nan 8.360 nan 0.000 0.450 507 E N 1.229 121.108 120.200 -0.534 0.000 2.047 507 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 507 E C 2.160 178.430 176.600 -0.550 0.000 0.987 507 E CA 1.187 56.868 56.400 -1.198 0.000 0.799 507 E CB 0.055 29.242 29.700 -0.856 0.000 0.752 507 E HN 0.228 nan 8.360 nan 0.000 0.449 508 Q N -0.560 119.069 119.800 -0.286 0.000 2.230 508 Q HA -0.027 4.312 4.340 -0.000 0.000 0.202 508 Q C 2.037 177.941 176.000 -0.160 0.000 0.963 508 Q CA 1.040 56.733 55.803 -0.183 0.000 0.866 508 Q CB 0.075 28.735 28.738 -0.129 0.000 0.931 508 Q HN 0.434 nan 8.270 nan 0.000 0.452 509 G N 0.110 108.831 108.800 -0.132 0.000 2.464 509 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.217 509 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.217 509 G C 1.348 176.260 174.900 0.019 0.000 1.138 509 G CA 0.638 45.671 45.100 -0.113 0.000 0.793 509 G HN 0.385 nan 8.290 nan 0.000 0.539 510 A N 0.757 123.630 122.820 0.088 0.000 1.975 510 A HA 0.181 4.501 4.320 -0.000 0.000 0.215 510 A C 2.234 179.822 177.584 0.006 0.000 1.170 510 A CA 1.349 53.431 52.037 0.076 0.000 0.656 510 A CB -0.138 18.920 19.000 0.096 0.000 0.821 510 A HN 0.321 nan 8.150 nan 0.000 0.449 511 K N -0.151 120.211 120.400 -0.063 0.000 2.155 511 K HA -0.082 4.237 4.320 -0.000 0.000 0.203 511 K C 2.003 178.578 176.600 -0.042 0.000 1.052 511 K CA 1.326 57.588 56.287 -0.042 0.000 0.948 511 K CB -0.080 32.377 32.500 -0.071 0.000 0.728 511 K HN 0.422 nan 8.250 nan 0.000 0.448 512 K N 0.671 121.001 120.400 -0.116 0.000 2.147 512 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 512 K C 0.947 177.546 176.600 -0.003 0.000 1.049 512 K CA 1.363 57.575 56.287 -0.126 0.000 0.936 512 K CB 0.054 32.392 32.500 -0.270 0.000 0.722 512 K HN 0.362 nan 8.250 nan 0.000 0.446 513 H N -0.855 118.232 119.070 0.027 0.000 2.542 513 H HA 0.245 4.801 4.556 -0.000 0.000 0.283 513 H C -0.588 174.748 175.328 0.013 0.000 1.059 513 H CA -0.202 55.855 56.048 0.014 0.000 1.162 513 H CB 0.201 29.968 29.762 0.009 0.000 1.539 513 H HN 0.301 nan 8.280 nan 0.000 0.543 514 N N 1.259 120.028 118.700 0.115 0.000 2.740 514 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 514 N C -0.890 174.672 175.510 0.086 0.000 1.062 514 N CA 0.001 53.099 53.050 0.080 0.000 0.704 514 N CB -0.772 37.755 38.487 0.065 0.000 0.968 514 N HN 0.371 nan 8.380 nan 0.000 0.547 515 M N 1.166 120.826 119.600 0.099 0.000 2.157 515 M HA 0.341 4.821 4.480 -0.000 0.000 0.354 515 M C -2.026 174.341 176.300 0.111 0.000 1.170 515 M CA -1.697 53.660 55.300 0.095 0.000 1.060 515 M CB 0.878 33.525 32.600 0.078 0.000 1.615 515 M HN -0.138 nan 8.290 nan 0.000 0.460 516 P HA -0.029 nan 4.420 nan 0.000 0.265 516 P C -1.302 176.150 177.300 0.253 0.000 1.187 516 P CA 0.365 63.554 63.100 0.149 0.000 0.766 516 P CB 0.431 32.206 31.700 0.124 0.000 0.820 517 F N 2.889 122.898 119.950 0.098 0.000 2.563 517 F HA 0.575 5.102 4.527 -0.000 0.000 0.316 517 F C -1.605 174.286 175.800 0.153 0.000 1.076 517 F CA -0.794 57.283 58.000 0.128 0.000 0.921 517 F CB 1.436 40.477 39.000 0.068 0.000 1.209 517 F HN 0.215 nan 8.300 nan 0.000 0.462 518 W N 6.162 126.875 121.300 -0.978 0.000 2.424 518 W HA 0.486 5.146 4.660 -0.000 0.000 0.318 518 W C -0.425 175.536 176.519 -0.930 0.000 1.016 518 W CA -0.862 56.089 57.345 -0.656 0.000 1.268 518 W CB 1.248 30.486 29.460 -0.370 0.000 1.297 518 W HN 0.379 nan 8.180 nan 0.000 0.428 519 R N 4.502 124.769 120.500 -0.389 0.000 2.248 519 R HA 0.243 4.583 4.340 -0.000 0.000 0.337 519 R C -0.399 175.938 176.300 0.061 0.000 1.085 519 R CA -0.229 55.828 56.100 -0.070 0.000 0.934 519 R CB 0.217 30.632 30.300 0.191 0.000 1.034 519 R HN 0.316 nan 8.270 nan 0.000 0.465 520 I N 4.667 125.309 120.570 0.121 0.000 2.224 520 I HA 0.059 4.229 4.170 -0.000 0.000 0.293 520 I C 0.810 177.080 176.117 0.255 0.000 1.155 520 I CA 0.191 61.608 61.300 0.196 0.000 1.297 520 I CB 0.510 38.654 38.000 0.240 0.000 1.487 520 I HN 0.615 nan 8.210 nan 0.000 0.564 521 S N 3.009 118.840 115.700 0.218 0.000 2.461 521 S HA 0.022 4.491 4.470 -0.000 0.000 0.228 521 S C 0.795 175.574 174.600 0.298 0.000 1.005 521 S CA 0.087 58.425 58.200 0.231 0.000 0.942 521 S CB 0.069 63.366 63.200 0.162 0.000 0.776 521 S HN 0.840 nan 8.310 nan 0.000 0.514 522 C N -1.699 117.791 119.300 0.317 0.000 3.336 522 C HA 0.573 5.032 4.460 -0.000 0.000 0.339 522 C C 1.206 176.394 174.990 0.329 0.000 1.468 522 C CA -0.864 58.422 59.018 0.448 0.000 1.287 522 C CB 0.366 28.303 27.740 0.328 0.000 1.682 522 C HN 0.267 nan 8.230 nan 0.000 0.451 523 H N 0.819 120.038 119.070 0.247 0.000 2.352 523 H HA -0.063 4.492 4.556 -0.000 0.000 0.299 523 H C 2.137 177.372 175.328 -0.155 0.000 1.097 523 H CA 3.170 59.084 56.048 -0.224 0.000 1.311 523 H CB -0.494 29.262 29.762 -0.010 0.000 1.377 523 H HN 0.886 nan 8.280 nan 0.000 0.504 524 A N 0.854 123.762 122.820 0.146 0.000 1.917 524 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 524 A C 2.211 179.814 177.584 0.033 0.000 1.182 524 A CA 1.992 54.048 52.037 0.032 0.000 0.633 524 A CB -0.448 18.574 19.000 0.037 0.000 0.819 524 A HN 0.456 nan 8.150 nan 0.000 0.448 525 D N -0.256 120.189 120.400 0.075 0.000 2.144 525 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 525 D C 1.892 178.243 176.300 0.085 0.000 0.984 525 D CA 0.854 54.911 54.000 0.096 0.000 0.834 525 D CB -0.406 40.471 40.800 0.128 0.000 0.955 525 D HN 0.450 nan 8.370 nan 0.000 0.465 526 L N 0.987 122.211 121.223 0.001 0.000 1.994 526 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 526 L C 2.117 178.964 176.870 -0.038 0.000 1.071 526 L CA 1.574 56.376 54.840 -0.062 0.000 0.745 526 L CB -0.136 41.700 42.059 -0.373 0.000 0.892 526 L HN 0.023 nan 8.230 nan 0.000 0.431 527 E N -0.237 119.921 120.200 -0.071 0.000 2.150 527 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 527 E C 2.074 178.658 176.600 -0.027 0.000 0.985 527 E CA 0.978 57.306 56.400 -0.120 0.000 0.814 527 E CB -0.089 29.472 29.700 -0.231 0.000 0.752 527 E HN 0.611 nan 8.360 nan 0.000 0.466 528 A N 1.483 124.317 122.820 0.023 0.000 1.930 528 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 528 A C 2.178 179.870 177.584 0.179 0.000 1.175 528 A CA 0.923 53.017 52.037 0.094 0.000 0.627 528 A CB -0.380 18.688 19.000 0.114 0.000 0.815 528 A HN 0.221 nan 8.150 nan 0.000 0.443 529 L N -0.154 121.154 121.223 0.142 0.000 2.072 529 L HA -0.015 4.325 4.340 -0.000 0.000 0.205 529 L C 2.356 179.168 176.870 -0.096 0.000 1.079 529 L CA 2.285 57.112 54.840 -0.022 0.000 0.752 529 L CB -0.667 41.361 42.059 -0.052 0.000 0.906 529 L HN 0.449 nan 8.230 nan 0.000 0.436 530 R N -1.495 118.989 120.500 -0.028 0.000 2.081 530 R HA -0.236 4.103 4.340 -0.000 0.000 0.235 530 R C 2.558 178.841 176.300 -0.028 0.000 1.131 530 R CA 1.591 57.669 56.100 -0.037 0.000 0.960 530 R CB -0.610 29.674 30.300 -0.026 0.000 0.856 530 R HN 0.646 nan 8.270 nan 0.000 0.436 531 H N -0.022 119.005 119.070 -0.071 0.000 2.353 531 H HA -0.076 4.479 4.556 -0.000 0.000 0.300 531 H C 1.646 176.947 175.328 -0.046 0.000 1.090 531 H CA 1.709 57.722 56.048 -0.059 0.000 1.327 531 H CB 0.075 29.802 29.762 -0.058 0.000 1.383 531 H HN 0.385 nan 8.280 nan 0.000 0.508 532 A N 1.290 124.088 122.820 -0.038 0.000 1.902 532 A HA -0.104 4.215 4.320 -0.000 0.000 0.217 532 A C 2.785 180.326 177.584 -0.072 0.000 1.181 532 A CA 1.237 53.265 52.037 -0.014 0.000 0.623 532 A CB -0.826 18.231 19.000 0.095 0.000 0.818 532 A HN 0.429 nan 8.150 nan 0.000 0.443 533 L N -0.611 120.521 121.223 -0.151 0.000 2.141 533 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 533 L C 2.589 179.378 176.870 -0.134 0.000 1.094 533 L CA 1.029 55.772 54.840 -0.163 0.000 0.763 533 L CB -0.527 41.401 42.059 -0.218 0.000 0.908 533 L HN 0.370 nan 8.230 nan 0.000 0.437 534 E N 0.477 120.582 120.200 -0.159 0.000 2.077 534 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 534 E C 2.176 178.687 176.600 -0.148 0.000 0.989 534 E CA 1.236 57.543 56.400 -0.155 0.000 0.800 534 E CB -0.145 29.442 29.700 -0.188 0.000 0.746 534 E HN 0.526 nan 8.360 nan 0.000 0.452 535 L N 0.157 121.266 121.223 -0.191 0.000 2.599 535 L HA 0.037 4.377 4.340 -0.000 0.000 0.230 535 L C 0.278 177.137 176.870 -0.019 0.000 1.141 535 L CA 0.256 55.029 54.840 -0.112 0.000 0.877 535 L CB -0.358 41.618 42.059 -0.138 0.000 1.009 535 L HN 0.078 nan 8.230 nan 0.000 0.447 536 E N -2.345 117.844 120.200 -0.017 0.000 3.286 536 E HA -0.349 4.001 4.350 -0.000 0.000 0.292 536 E C 0.805 177.440 176.600 0.059 0.000 0.928 536 E CA 0.792 57.197 56.400 0.007 0.000 0.982 536 E CB -1.867 27.831 29.700 -0.002 0.000 1.500 536 E HN 0.619 nan 8.360 nan 0.000 0.441 537 Y N 0.473 120.752 120.300 -0.037 0.000 2.421 537 Y HA 0.154 4.703 4.550 -0.000 0.000 0.292 537 Y C 0.750 176.675 175.900 0.041 0.000 1.136 537 Y CA 1.190 59.301 58.100 0.018 0.000 1.255 537 Y CB 0.330 38.816 38.460 0.043 0.000 0.991 537 Y HN 0.219 nan 8.280 nan 0.000 0.552 538 L N 0.000 121.263 121.223 0.066 0.000 2.949 538 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 538 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 538 L CB 0.000 41.966 42.059 -0.155 0.000 0.961 538 L HN 0.000 nan 8.230 nan 0.000 0.502