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 2bcu_1_A DATA FIRST_RESID 250 DATA SEQUENCE TNHNLHITEK LEVLAKAYSV QGDKWRALGY AKAINALKSF HKPVTSYQEA DATA SEQUENCE CSIPGIGKRM AEKIIEILES GHLRKLDHIS ESVPVLELFS NIWGAGTKTA DATA SEQUENCE QMWYQQGFRS LEDIRSQASL TTQQAIGLKH YSDFLERMPR EEATEIEQTV DATA SEQUENCE QKAAQAFNSG LLCVACGSYR RGKATCGDVD VLITHPDGRS HRGIFSRLLD DATA SEQUENCE SLRQEGFLTD DLVSQEENGQ QQKYLGVCRL PGPGRRHRRL DIIVVPYSEF DATA SEQUENCE ACALLYFTGS AHFNRSMRAL AKTKGMSLSE HALSTAVVRN THGCKVGPGR DATA SEQUENCE VLPTPTEKDV FRLLGLPYRE PAERDW 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 250 T HA 0.000 nan 4.350 nan 0.000 0.228 250 T C 0.000 174.718 174.700 0.030 0.000 1.109 250 T CA 0.000 62.114 62.100 0.023 0.000 1.349 250 T CB 0.000 68.884 68.868 0.026 0.000 0.612 251 N N 1.323 120.039 118.700 0.026 0.000 2.394 251 N HA 0.422 5.161 4.740 -0.002 0.000 0.288 251 N C 0.643 176.168 175.510 0.027 0.000 1.272 251 N CA 0.977 54.045 53.050 0.030 0.000 1.004 251 N CB -1.569 36.932 38.487 0.023 0.000 1.393 251 N HN 1.124 nan 8.380 nan 0.000 0.488 252 H N -0.193 118.897 119.070 0.032 0.000 2.537 252 H HA 0.315 4.870 4.556 -0.002 0.000 0.295 252 H C 0.705 176.049 175.328 0.027 0.000 1.054 252 H CA 0.178 56.236 56.048 0.017 0.000 1.156 252 H CB 0.049 29.804 29.762 -0.012 0.000 1.468 252 H HN 0.713 nan 8.280 nan 0.000 0.551 253 N N -0.279 118.444 118.700 0.038 0.000 2.162 253 N HA -0.028 4.711 4.740 -0.002 0.000 0.232 253 N C 1.003 176.530 175.510 0.028 0.000 1.361 253 N CA 0.013 53.087 53.050 0.040 0.000 0.786 253 N CB 0.464 38.989 38.487 0.062 0.000 1.290 253 N HN 0.347 nan 8.380 nan 0.000 0.505 254 L N 1.913 123.150 121.223 0.023 0.000 2.357 254 L HA -0.251 4.088 4.340 -0.002 0.000 0.220 254 L C 2.342 179.218 176.870 0.010 0.000 1.123 254 L CA 2.408 57.258 54.840 0.017 0.000 0.782 254 L CB -0.993 41.074 42.059 0.013 0.000 0.910 254 L HN 0.484 nan 8.230 nan 0.000 0.442 255 H N -1.406 117.669 119.070 0.008 0.000 2.428 255 H HA 0.022 4.577 4.556 -0.002 0.000 0.296 255 H C 2.038 177.366 175.328 0.000 0.000 1.062 255 H CA 2.082 58.129 56.048 -0.002 0.000 1.350 255 H CB -0.440 29.321 29.762 -0.001 0.000 1.403 255 H HN 0.528 nan 8.280 nan 0.000 0.533 256 I N 0.534 121.112 120.570 0.014 0.000 2.810 256 I HA -0.050 4.119 4.170 -0.002 0.000 0.262 256 I C 1.956 178.090 176.117 0.029 0.000 1.131 256 I CA 1.120 62.432 61.300 0.021 0.000 1.453 256 I CB 0.171 38.186 38.000 0.026 0.000 1.161 256 I HN 0.524 nan 8.210 nan 0.000 0.444 257 T N -1.412 113.159 114.554 0.028 0.000 4.029 257 T HA 0.081 4.430 4.350 -0.002 0.000 0.226 257 T C 0.593 175.311 174.700 0.031 0.000 0.838 257 T CA 0.263 62.382 62.100 0.033 0.000 0.907 257 T CB -0.235 68.650 68.868 0.028 0.000 1.296 257 T HN 0.469 nan 8.240 nan 0.000 0.711 258 E N -0.140 120.077 120.200 0.028 0.000 2.701 258 E HA 0.145 4.494 4.350 -0.002 0.000 0.201 258 E C 1.648 178.258 176.600 0.017 0.000 0.961 258 E CA -0.268 56.143 56.400 0.018 0.000 1.659 258 E CB 0.391 30.094 29.700 0.005 0.000 1.970 258 E HN 0.324 nan 8.360 nan 0.000 1.021 259 K N 0.649 121.061 120.400 0.020 0.000 2.243 259 K HA 0.141 4.460 4.320 -0.002 0.000 0.201 259 K C 2.042 178.675 176.600 0.054 0.000 1.051 259 K CA 0.478 56.778 56.287 0.021 0.000 0.970 259 K CB 0.356 32.866 32.500 0.016 0.000 0.755 259 K HN 0.165 nan 8.250 nan 0.000 0.465 260 L N 0.985 122.262 121.223 0.089 0.000 2.109 260 L HA -0.121 4.218 4.340 -0.002 0.000 0.207 260 L C 2.060 179.017 176.870 0.146 0.000 1.086 260 L CA 1.192 56.136 54.840 0.175 0.000 0.760 260 L CB -0.324 41.849 42.059 0.189 0.000 0.910 260 L HN 0.187 nan 8.230 nan 0.000 0.437 261 E N -0.091 120.162 120.200 0.088 0.000 2.085 261 E HA -0.200 4.148 4.350 -0.002 0.000 0.194 261 E C 2.257 178.866 176.600 0.015 0.000 0.994 261 E CA 1.363 57.799 56.400 0.060 0.000 0.801 261 E CB -0.142 29.584 29.700 0.043 0.000 0.743 261 E HN 0.264 nan 8.360 nan 0.000 0.453 262 V N 1.311 121.223 119.914 -0.004 0.000 2.343 262 V HA -0.242 3.877 4.120 -0.002 0.000 0.247 262 V C 2.257 178.286 176.094 -0.109 0.000 1.051 262 V CA 1.346 63.619 62.300 -0.044 0.000 1.036 262 V CB -0.381 31.419 31.823 -0.039 0.000 0.654 262 V HN 0.214 nan 8.190 nan 0.000 0.451 263 L N 0.576 121.728 121.223 -0.118 0.000 2.093 263 L HA 0.004 4.343 4.340 -0.002 0.000 0.208 263 L C 2.460 179.102 176.870 -0.379 0.000 1.085 263 L CA 2.163 56.829 54.840 -0.289 0.000 0.755 263 L CB -1.036 40.912 42.059 -0.184 0.000 0.904 263 L HN 0.231 nan 8.230 nan 0.000 0.435 264 A N -0.287 122.430 122.820 -0.171 0.000 1.877 264 A HA -0.207 4.112 4.320 -0.002 0.000 0.216 264 A C 2.549 180.109 177.584 -0.040 0.000 1.186 264 A CA 2.551 54.549 52.037 -0.065 0.000 0.620 264 A CB -0.970 18.092 19.000 0.103 0.000 0.822 264 A HN 0.402 nan 8.150 nan 0.000 0.443 265 K N -0.514 119.856 120.400 -0.051 0.000 2.148 265 K HA 0.245 4.564 4.320 -0.002 0.000 0.204 265 K C 2.310 178.856 176.600 -0.090 0.000 1.050 265 K CA 1.807 58.068 56.287 -0.043 0.000 0.942 265 K CB -1.297 31.185 32.500 -0.030 0.000 0.724 265 K HN 0.865 nan 8.250 nan 0.000 0.446 266 A N 0.112 122.822 122.820 -0.183 0.000 1.858 266 A HA -0.024 4.295 4.320 -0.002 0.000 0.216 266 A C 2.339 179.791 177.584 -0.220 0.000 1.190 266 A CA 1.632 53.517 52.037 -0.253 0.000 0.617 266 A CB -0.653 18.104 19.000 -0.405 0.000 0.827 266 A HN 0.591 nan 8.150 nan 0.000 0.443 267 Y N 0.177 120.387 120.300 -0.151 0.000 2.224 267 Y HA -0.151 4.396 4.550 -0.005 0.000 0.289 267 Y C 3.166 179.001 175.900 -0.107 0.000 1.146 267 Y CA 0.986 59.002 58.100 -0.139 0.000 1.182 267 Y CB -0.884 37.462 38.460 -0.190 0.000 0.983 267 Y HN 0.353 nan 8.280 nan 0.000 0.524 268 S N -0.151 115.581 115.700 0.053 0.000 2.348 268 S HA -0.163 4.306 4.470 -0.002 0.000 0.221 268 S C 2.259 176.843 174.600 -0.026 0.000 1.033 268 S CA 1.787 59.989 58.200 0.002 0.000 1.010 268 S CB -0.855 62.345 63.200 0.001 0.000 0.891 268 S HN 0.317 nan 8.310 nan 0.000 0.442 269 V N 0.090 119.983 119.914 -0.034 0.000 2.594 269 V HA -0.067 4.052 4.120 -0.002 0.000 0.253 269 V C 1.900 177.966 176.094 -0.046 0.000 1.069 269 V CA 1.760 64.037 62.300 -0.038 0.000 1.082 269 V CB -1.139 30.659 31.823 -0.042 0.000 0.680 269 V HN 0.516 nan 8.190 nan 0.000 0.469 270 Q N 1.003 120.776 119.800 -0.045 0.000 2.444 270 Q HA 0.319 4.658 4.340 -0.002 0.000 0.206 270 Q C 1.741 177.722 176.000 -0.030 0.000 0.948 270 Q CA 0.635 56.413 55.803 -0.042 0.000 0.946 270 Q CB 0.364 29.085 28.738 -0.029 0.000 1.027 270 Q HN 0.923 nan 8.270 nan 0.000 0.513 271 G N 1.544 110.320 108.800 -0.040 0.000 2.157 271 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.239 271 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.239 271 G C -0.071 174.780 174.900 -0.081 0.000 0.982 271 G CA 0.130 45.188 45.100 -0.069 0.000 0.650 271 G HN 0.354 nan 8.290 nan 0.000 0.527 272 D N 1.370 121.750 120.400 -0.033 0.000 2.713 272 D HA 0.218 4.857 4.640 -0.002 0.000 0.229 272 D C 1.965 178.211 176.300 -0.091 0.000 1.136 272 D CA 0.240 54.214 54.000 -0.043 0.000 1.010 272 D CB -0.224 40.579 40.800 0.006 0.000 1.084 272 D HN 0.675 nan 8.370 nan 0.000 0.495 273 K N 0.063 120.324 120.400 -0.232 0.000 2.103 273 K HA -0.182 4.137 4.320 -0.002 0.000 0.207 273 K C 1.613 178.058 176.600 -0.258 0.000 1.048 273 K CA 1.018 57.098 56.287 -0.345 0.000 0.930 273 K CB -0.381 31.739 32.500 -0.633 0.000 0.716 273 K HN 0.329 nan 8.250 nan 0.000 0.444 274 W N 1.422 122.723 121.300 0.002 0.000 2.418 274 W HA 0.066 4.726 4.660 0.001 0.000 0.292 274 W C 2.715 179.233 176.519 -0.000 0.000 1.213 274 W CA 0.232 57.578 57.345 0.002 0.000 1.283 274 W CB -0.012 29.442 29.460 -0.010 0.000 1.119 274 W HN 0.088 nan 8.180 nan 0.000 0.542 275 R N 0.973 121.566 120.500 0.155 0.000 2.092 275 R HA -0.116 4.223 4.340 -0.002 0.000 0.231 275 R C 2.225 178.607 176.300 0.136 0.000 1.119 275 R CA 1.604 57.730 56.100 0.043 0.000 0.970 275 R CB -0.483 29.648 30.300 -0.282 0.000 0.864 275 R HN 0.112 nan 8.270 nan 0.000 0.440 276 A N 1.035 123.912 122.820 0.094 0.000 1.930 276 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 276 A C 2.000 179.702 177.584 0.197 0.000 1.175 276 A CA 1.036 53.162 52.037 0.148 0.000 0.627 276 A CB -0.485 18.566 19.000 0.086 0.000 0.815 276 A HN 0.388 nan 8.150 nan 0.000 0.443 277 L N 0.157 121.495 121.223 0.191 0.000 2.083 277 L HA 0.007 4.346 4.340 -0.002 0.000 0.209 277 L C 2.348 179.329 176.870 0.185 0.000 1.083 277 L CA 2.213 57.182 54.840 0.214 0.000 0.752 277 L CB -1.043 41.206 42.059 0.317 0.000 0.899 277 L HN 0.288 nan 8.230 nan 0.000 0.433 278 G N -1.389 107.530 108.800 0.197 0.000 2.459 278 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.217 278 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.217 278 G C 1.399 176.349 174.900 0.083 0.000 1.183 278 G CA 1.170 46.338 45.100 0.114 0.000 0.776 278 G HN 0.464 nan 8.290 nan 0.000 0.552 279 Y N 1.336 121.660 120.300 0.040 0.000 2.224 279 Y HA 0.044 4.594 4.550 0.000 0.000 0.289 279 Y C 3.153 179.066 175.900 0.022 0.000 1.146 279 Y CA 0.753 58.880 58.100 0.046 0.000 1.182 279 Y CB -0.491 38.030 38.460 0.102 0.000 0.983 279 Y HN 0.270 nan 8.280 nan 0.000 0.524 280 A N 0.198 123.126 122.820 0.179 0.000 1.908 280 A HA -0.228 4.090 4.320 -0.002 0.000 0.218 280 A C 2.201 179.764 177.584 -0.035 0.000 1.181 280 A CA 1.934 54.008 52.037 0.063 0.000 0.627 280 A CB -0.469 18.565 19.000 0.057 0.000 0.818 280 A HN 0.420 nan 8.150 nan 0.000 0.445 281 K N -0.503 119.878 120.400 -0.033 0.000 2.103 281 K HA 0.048 4.367 4.320 -0.002 0.000 0.204 281 K C 2.303 178.855 176.600 -0.080 0.000 1.052 281 K CA 0.920 57.163 56.287 -0.073 0.000 0.945 281 K CB -0.281 32.189 32.500 -0.049 0.000 0.722 281 K HN 0.426 nan 8.250 nan 0.000 0.443 282 A N 1.518 124.289 122.820 -0.082 0.000 1.933 282 A HA -0.125 4.193 4.320 -0.002 0.000 0.218 282 A C 2.080 179.615 177.584 -0.083 0.000 1.175 282 A CA 1.250 53.218 52.037 -0.114 0.000 0.628 282 A CB -0.482 18.413 19.000 -0.174 0.000 0.814 282 A HN 0.156 nan 8.150 nan 0.000 0.444 283 I N -0.605 119.942 120.570 -0.038 0.000 2.277 283 I HA -0.159 4.010 4.170 -0.002 0.000 0.243 283 I C 2.280 178.378 176.117 -0.030 0.000 1.094 283 I CA 0.957 62.249 61.300 -0.013 0.000 1.393 283 I CB -0.421 37.598 38.000 0.032 0.000 1.078 283 I HN 0.343 nan 8.210 nan 0.000 0.417 284 N N 1.415 120.082 118.700 -0.055 0.000 2.430 284 N HA -0.152 4.587 4.740 -0.002 0.000 0.186 284 N C 1.535 177.013 175.510 -0.053 0.000 1.032 284 N CA 1.501 54.509 53.050 -0.070 0.000 0.893 284 N CB 0.264 38.665 38.487 -0.142 0.000 0.957 284 N HN 0.408 nan 8.380 nan 0.000 0.442 285 A N 0.540 123.319 122.820 -0.068 0.000 1.909 285 A HA 0.168 4.486 4.320 -0.002 0.000 0.210 285 A C 2.360 179.893 177.584 -0.085 0.000 1.273 285 A CA -0.024 51.961 52.037 -0.086 0.000 0.654 285 A CB -0.635 18.285 19.000 -0.133 0.000 0.945 285 A HN 0.208 nan 8.150 nan 0.000 0.471 286 L N 0.158 121.323 121.223 -0.096 0.000 2.064 286 L HA -0.331 4.007 4.340 -0.002 0.000 0.216 286 L C 3.194 180.090 176.870 0.043 0.000 1.077 286 L CA 2.299 57.104 54.840 -0.059 0.000 0.766 286 L CB -0.737 41.300 42.059 -0.038 0.000 0.890 286 L HN 0.574 nan 8.230 nan 0.000 0.435 287 K N -0.512 119.906 120.400 0.030 0.000 2.026 287 K HA -0.145 4.174 4.320 -0.002 0.000 0.208 287 K C 1.966 178.614 176.600 0.080 0.000 1.048 287 K CA 1.876 58.194 56.287 0.051 0.000 0.929 287 K CB -1.288 31.230 32.500 0.030 0.000 0.713 287 K HN 0.317 nan 8.250 nan 0.000 0.439 288 S N -0.186 115.554 115.700 0.068 0.000 2.584 288 S HA 0.143 4.612 4.470 -0.002 0.000 0.240 288 S C 0.757 175.468 174.600 0.186 0.000 0.975 288 S CA -0.140 58.115 58.200 0.092 0.000 0.949 288 S CB -0.723 62.511 63.200 0.058 0.000 0.761 288 S HN 0.481 nan 8.310 nan 0.000 0.536 289 F N 1.146 121.077 119.950 -0.032 0.000 2.110 289 F HA 0.103 4.629 4.527 -0.002 0.000 0.267 289 F C 2.069 177.858 175.800 -0.018 0.000 1.141 289 F CA 0.559 58.511 58.000 -0.080 0.000 1.197 289 F CB 0.461 39.365 39.000 -0.160 0.000 1.674 289 F HN 0.309 nan 8.300 nan 0.000 0.512 290 H N -1.345 117.552 119.070 -0.289 0.000 2.276 290 H HA 0.246 4.801 4.556 -0.002 0.000 0.199 290 H C -0.875 174.236 175.328 -0.361 0.000 0.867 290 H CA -0.359 55.522 56.048 -0.278 0.000 0.948 290 H CB -0.305 29.299 29.762 -0.262 0.000 1.251 290 H HN 0.226 nan 8.280 nan 0.000 0.388 291 K N 1.632 121.422 120.400 -1.016 0.000 2.123 291 K HA 0.537 4.856 4.320 -0.002 0.000 0.259 291 K C -2.950 173.410 176.600 -0.400 0.000 0.960 291 K CA -2.137 53.855 56.287 -0.492 0.000 0.872 291 K CB 1.937 34.224 32.500 -0.356 0.000 1.079 291 K HN -0.056 nan 8.250 nan 0.000 0.440 292 P HA -0.008 nan 4.420 nan 0.000 0.265 292 P C -0.294 177.024 177.300 0.030 0.000 1.222 292 P CA -0.078 63.013 63.100 -0.016 0.000 0.767 292 P CB 0.586 32.283 31.700 -0.004 0.000 0.801 293 V N 3.746 123.735 119.914 0.124 0.000 2.720 293 V HA 0.049 4.168 4.120 -0.002 0.000 0.307 293 V C 1.353 177.492 176.094 0.076 0.000 1.071 293 V CA 1.571 63.956 62.300 0.142 0.000 1.199 293 V CB -0.298 31.596 31.823 0.118 0.000 0.900 293 V HN 0.715 nan 8.190 nan 0.000 0.494 294 T N -0.311 114.285 114.554 0.070 0.000 3.009 294 T HA 0.442 4.791 4.350 -0.002 0.000 0.267 294 T C 0.565 175.303 174.700 0.064 0.000 0.942 294 T CA 0.624 62.758 62.100 0.056 0.000 0.883 294 T CB 0.139 69.034 68.868 0.043 0.000 1.192 294 T HN 1.438 nan 8.240 nan 0.000 0.524 295 S N -0.300 115.442 115.700 0.070 0.000 2.541 295 S HA 0.494 4.962 4.470 -0.002 0.000 0.280 295 S C 0.169 174.828 174.600 0.099 0.000 1.112 295 S CA -0.712 57.540 58.200 0.087 0.000 0.925 295 S CB 1.422 64.666 63.200 0.074 0.000 1.067 295 S HN 0.242 nan 8.310 nan 0.000 0.479 296 Y N 3.793 124.099 120.300 0.009 0.000 2.181 296 Y HA -0.190 4.358 4.550 -0.003 0.000 0.284 296 Y C 2.548 178.445 175.900 -0.005 0.000 1.179 296 Y CA 3.168 61.268 58.100 0.000 0.000 1.179 296 Y CB -0.664 37.796 38.460 0.000 0.000 0.973 296 Y HN 0.828 nan 8.280 nan 0.000 0.519 297 Q N 0.617 120.409 119.800 -0.013 0.000 2.187 297 Q HA -0.126 4.213 4.340 -0.002 0.000 0.199 297 Q C 2.170 178.114 176.000 -0.093 0.000 0.957 297 Q CA 1.440 57.188 55.803 -0.092 0.000 0.857 297 Q CB -0.877 27.872 28.738 0.019 0.000 0.929 297 Q HN 0.774 nan 8.270 nan 0.000 0.453 298 E N -0.629 119.552 120.200 -0.031 0.000 2.268 298 E HA -0.007 4.342 4.350 -0.002 0.000 0.195 298 E C 1.966 178.529 176.600 -0.062 0.000 0.995 298 E CA 0.762 57.161 56.400 -0.001 0.000 0.836 298 E CB -0.090 29.647 29.700 0.061 0.000 0.763 298 E HN 0.666 nan 8.360 nan 0.000 0.491 299 A N 0.302 123.045 122.820 -0.128 0.000 1.844 299 A HA -0.107 4.212 4.320 -0.002 0.000 0.212 299 A C 2.451 179.891 177.584 -0.240 0.000 1.221 299 A CA 0.879 52.804 52.037 -0.186 0.000 0.607 299 A CB -0.887 18.008 19.000 -0.175 0.000 0.878 299 A HN 0.479 nan 8.150 nan 0.000 0.451 300 C N 0.818 119.931 119.300 -0.312 0.000 2.391 300 C HA -0.184 4.275 4.460 -0.002 0.000 0.276 300 C C 3.332 178.205 174.990 -0.194 0.000 1.217 300 C CA 1.711 60.560 59.018 -0.281 0.000 1.766 300 C CB -1.545 25.989 27.740 -0.343 0.000 2.046 300 C HN 0.788 nan 8.230 nan 0.000 0.475 301 S N 0.899 116.500 115.700 -0.164 0.000 2.420 301 S HA -0.110 4.359 4.470 -0.002 0.000 0.237 301 S C 0.530 175.046 174.600 -0.141 0.000 1.023 301 S CA 1.008 59.138 58.200 -0.116 0.000 0.991 301 S CB -0.953 62.205 63.200 -0.070 0.000 0.792 301 S HN 0.677 nan 8.310 nan 0.000 0.488 302 I N 2.952 123.397 120.570 -0.208 0.000 2.496 302 I HA 0.288 4.457 4.170 -0.002 0.000 0.285 302 I C -2.512 173.484 176.117 -0.201 0.000 1.080 302 I CA -2.496 58.643 61.300 -0.268 0.000 1.404 302 I CB 0.485 38.228 38.000 -0.428 0.000 1.403 302 I HN -0.030 nan 8.210 nan 0.000 0.539 303 P HA 0.119 nan 4.420 nan 0.000 0.271 303 P C 0.745 177.965 177.300 -0.133 0.000 1.216 303 P CA 0.431 63.458 63.100 -0.123 0.000 0.771 303 P CB 0.824 32.468 31.700 -0.092 0.000 0.864 304 G N 2.133 110.863 108.800 -0.116 0.000 2.175 304 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.244 304 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.244 304 G C -0.027 174.790 174.900 -0.138 0.000 0.982 304 G CA -0.366 44.666 45.100 -0.114 0.000 0.641 304 G HN 0.480 nan 8.290 nan 0.000 0.527 305 I N 0.828 121.306 120.570 -0.153 0.000 2.466 305 I HA 0.644 4.812 4.170 -0.002 0.000 0.289 305 I C 0.752 176.775 176.117 -0.157 0.000 1.026 305 I CA -0.490 60.709 61.300 -0.168 0.000 1.078 305 I CB 1.950 39.834 38.000 -0.193 0.000 1.249 305 I HN 0.167 nan 8.210 nan 0.000 0.429 306 G N 2.536 111.249 108.800 -0.144 0.000 2.932 306 G HA2 0.524 4.482 3.960 -0.002 0.000 0.283 306 G HA3 0.524 4.482 3.960 -0.002 0.000 0.283 306 G C 0.677 175.510 174.900 -0.112 0.000 1.336 306 G CA 0.150 45.177 45.100 -0.121 0.000 1.056 306 G HN 0.599 nan 8.290 nan 0.000 0.522 307 K N -0.366 119.996 120.400 -0.064 0.000 2.074 307 K HA -0.126 4.193 4.320 -0.002 0.000 0.209 307 K C 2.363 179.017 176.600 0.091 0.000 1.048 307 K CA 2.136 58.442 56.287 0.032 0.000 0.926 307 K CB -0.732 31.830 32.500 0.104 0.000 0.713 307 K HN 0.570 nan 8.250 nan 0.000 0.444 308 R N -1.231 119.287 120.500 0.029 0.000 2.073 308 R HA -0.010 4.329 4.340 -0.002 0.000 0.234 308 R C 2.580 178.880 176.300 0.001 0.000 1.134 308 R CA 1.661 57.777 56.100 0.026 0.000 0.952 308 R CB -0.338 29.961 30.300 -0.001 0.000 0.850 308 R HN 0.439 nan 8.270 nan 0.000 0.433 309 M N 0.615 120.172 119.600 -0.072 0.000 2.132 309 M HA -0.014 4.465 4.480 -0.002 0.000 0.263 309 M C 2.143 178.415 176.300 -0.047 0.000 1.065 309 M CA 1.623 56.850 55.300 -0.122 0.000 1.122 309 M CB -0.399 32.078 32.600 -0.205 0.000 1.365 309 M HN 0.164 nan 8.290 nan 0.000 0.411 310 A N -0.147 122.649 122.820 -0.040 0.000 1.873 310 A HA -0.262 4.057 4.320 -0.002 0.000 0.218 310 A C 2.024 179.708 177.584 0.167 0.000 1.193 310 A CA 2.282 54.315 52.037 -0.007 0.000 0.629 310 A CB -1.059 17.812 19.000 -0.216 0.000 0.826 310 A HN 0.663 nan 8.150 nan 0.000 0.447 311 E N -0.246 120.101 120.200 0.245 0.000 2.049 311 E HA -0.251 4.098 4.350 -0.002 0.000 0.198 311 E C 2.116 178.783 176.600 0.111 0.000 1.007 311 E CA 1.728 58.240 56.400 0.188 0.000 0.809 311 E CB -0.232 29.544 29.700 0.126 0.000 0.749 311 E HN 0.631 nan 8.360 nan 0.000 0.450 312 K N 0.403 120.856 120.400 0.088 0.000 2.097 312 K HA -0.111 4.208 4.320 -0.002 0.000 0.206 312 K C 2.180 178.825 176.600 0.075 0.000 1.049 312 K CA 0.987 57.325 56.287 0.085 0.000 0.933 312 K CB -0.132 32.426 32.500 0.097 0.000 0.717 312 K HN 0.165 nan 8.250 nan 0.000 0.442 313 I N 1.066 121.671 120.570 0.059 0.000 2.286 313 I HA -0.271 3.898 4.170 -0.002 0.000 0.248 313 I C 2.109 178.265 176.117 0.065 0.000 1.115 313 I CA 0.778 62.107 61.300 0.049 0.000 1.392 313 I CB -0.255 37.759 38.000 0.022 0.000 1.065 313 I HN 0.115 nan 8.210 nan 0.000 0.418 314 I N 0.761 121.385 120.570 0.090 0.000 2.113 314 I HA -0.303 3.866 4.170 -0.002 0.000 0.238 314 I C 2.545 178.702 176.117 0.067 0.000 1.070 314 I CA 1.598 62.952 61.300 0.089 0.000 1.332 314 I CB -1.351 36.714 38.000 0.108 0.000 1.044 314 I HN 0.364 nan 8.210 nan 0.000 0.402 315 E N 0.843 121.082 120.200 0.065 0.000 2.233 315 E HA -0.240 4.109 4.350 -0.002 0.000 0.199 315 E C 2.284 178.926 176.600 0.070 0.000 1.004 315 E CA 1.236 57.674 56.400 0.064 0.000 0.819 315 E CB 0.011 29.753 29.700 0.070 0.000 0.738 315 E HN 0.494 nan 8.360 nan 0.000 0.478 316 I N 0.397 121.005 120.570 0.063 0.000 2.333 316 I HA -0.188 3.981 4.170 -0.002 0.000 0.246 316 I C 2.552 178.694 176.117 0.042 0.000 1.106 316 I CA 0.697 62.028 61.300 0.050 0.000 1.411 316 I CB -0.256 37.767 38.000 0.037 0.000 1.082 316 I HN 0.173 nan 8.210 nan 0.000 0.420 317 L N -0.480 120.769 121.223 0.045 0.000 2.675 317 L HA 0.090 4.429 4.340 -0.002 0.000 0.239 317 L C 1.660 178.556 176.870 0.043 0.000 1.151 317 L CA 1.437 56.301 54.840 0.041 0.000 0.905 317 L CB -1.347 40.739 42.059 0.044 0.000 1.057 317 L HN 0.290 nan 8.230 nan 0.000 0.435 318 E N -2.171 118.059 120.200 0.050 0.000 2.940 318 E HA 0.052 4.401 4.350 -0.002 0.000 0.203 318 E C 2.031 178.669 176.600 0.063 0.000 0.995 318 E CA 0.863 57.293 56.400 0.049 0.000 1.396 318 E CB 0.746 30.471 29.700 0.042 0.000 1.310 318 E HN 0.519 nan 8.360 nan 0.000 0.613 319 S N -0.239 115.510 115.700 0.082 0.000 2.548 319 S HA 0.133 4.602 4.470 -0.002 0.000 0.215 319 S C 1.392 176.135 174.600 0.238 0.000 0.976 319 S CA 0.591 58.865 58.200 0.123 0.000 0.908 319 S CB 0.854 64.119 63.200 0.108 0.000 0.781 319 S HN 0.498 nan 8.310 nan 0.000 0.519 320 G N 1.409 110.291 108.800 0.136 0.000 2.200 320 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.268 320 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.268 320 G C -0.081 174.730 174.900 -0.148 0.000 0.986 320 G CA 1.025 46.148 45.100 0.038 0.000 0.677 320 G HN 0.623 nan 8.290 nan 0.000 0.532 321 H N -2.309 116.773 119.070 0.020 0.000 3.008 321 H HA 0.692 5.247 4.556 -0.002 0.000 0.354 321 H C -0.912 174.433 175.328 0.027 0.000 1.252 321 H CA -0.882 55.177 56.048 0.018 0.000 1.117 321 H CB 1.626 31.393 29.762 0.009 0.000 1.857 321 H HN 0.306 nan 8.280 nan 0.000 0.547 322 L N 1.360 122.674 121.223 0.152 0.000 2.345 322 L HA 0.487 4.826 4.340 -0.002 0.000 0.274 322 L C 1.386 178.319 176.870 0.104 0.000 0.999 322 L CA -0.228 54.679 54.840 0.112 0.000 0.849 322 L CB 0.685 42.801 42.059 0.094 0.000 1.220 322 L HN 0.829 nan 8.230 nan 0.000 0.422 323 R N 3.192 123.754 120.500 0.103 0.000 2.174 323 R HA -0.237 4.102 4.340 -0.002 0.000 0.253 323 R C 1.747 178.132 176.300 0.141 0.000 1.165 323 R CA 2.283 58.445 56.100 0.104 0.000 0.984 323 R CB -1.136 29.237 30.300 0.121 0.000 0.873 323 R HN 0.698 nan 8.270 nan 0.000 0.456 324 K N 0.443 120.925 120.400 0.137 0.000 2.057 324 K HA 0.083 4.402 4.320 -0.002 0.000 0.207 324 K C 2.033 178.678 176.600 0.075 0.000 1.049 324 K CA 1.407 57.778 56.287 0.140 0.000 0.931 324 K CB -0.366 32.212 32.500 0.129 0.000 0.714 324 K HN 0.486 nan 8.250 nan 0.000 0.440 325 L N 0.443 121.688 121.223 0.036 0.000 2.353 325 L HA -0.167 4.171 4.340 -0.002 0.000 0.220 325 L C 0.573 177.417 176.870 -0.043 0.000 1.133 325 L CA 1.183 56.015 54.840 -0.012 0.000 0.798 325 L CB -0.297 41.762 42.059 0.000 0.000 0.922 325 L HN 0.162 nan 8.230 nan 0.000 0.445 326 D N -2.210 118.143 120.400 -0.078 0.000 2.342 326 D HA 0.006 4.644 4.640 -0.002 0.000 0.221 326 D C 1.059 177.132 176.300 -0.380 0.000 1.101 326 D CA 0.410 54.287 54.000 -0.205 0.000 0.837 326 D CB 0.218 40.870 40.800 -0.246 0.000 0.938 326 D HN 0.203 nan 8.370 nan 0.000 0.508 327 H N -0.469 118.590 119.070 -0.017 0.000 3.052 327 H HA 0.267 4.822 4.556 -0.003 0.000 0.257 327 H C 0.122 175.425 175.328 -0.042 0.000 1.193 327 H CA -0.305 55.731 56.048 -0.019 0.000 1.072 327 H CB 0.872 30.631 29.762 -0.005 0.000 1.685 327 H HN 0.129 nan 8.280 nan 0.000 0.630 328 I N 1.804 122.378 120.570 0.006 0.000 2.556 328 I HA -0.062 4.107 4.170 -0.002 0.000 0.284 328 I C 1.107 177.193 176.117 -0.051 0.000 1.114 328 I CA 0.140 61.404 61.300 -0.060 0.000 1.418 328 I CB 0.782 38.716 38.000 -0.111 0.000 1.394 328 I HN 0.046 nan 8.210 nan 0.000 0.552 329 S N 4.642 120.303 115.700 -0.065 0.000 2.558 329 S HA -0.074 4.395 4.470 -0.002 0.000 0.291 329 S C 1.397 175.951 174.600 -0.077 0.000 1.306 329 S CA -0.226 57.936 58.200 -0.063 0.000 1.056 329 S CB 0.423 63.567 63.200 -0.094 0.000 0.836 329 S HN 0.747 nan 8.310 nan 0.000 0.504 330 E N 2.714 122.889 120.200 -0.043 0.000 2.409 330 E HA -0.094 4.254 4.350 -0.002 0.000 0.198 330 E C 1.629 178.198 176.600 -0.052 0.000 1.024 330 E CA 1.152 57.536 56.400 -0.025 0.000 0.861 330 E CB -0.260 29.454 29.700 0.024 0.000 0.788 330 E HN 0.675 nan 8.360 nan 0.000 0.521 331 S N 0.562 116.165 115.700 -0.163 0.000 2.453 331 S HA -0.067 4.402 4.470 -0.002 0.000 0.231 331 S C 2.030 176.414 174.600 -0.359 0.000 1.005 331 S CA 0.586 58.514 58.200 -0.453 0.000 0.949 331 S CB -0.324 62.253 63.200 -1.037 0.000 0.774 331 S HN 0.162 nan 8.310 nan 0.000 0.510 332 V N 3.448 123.222 119.914 -0.233 0.000 2.250 332 V HA -0.129 3.990 4.120 -0.002 0.000 0.250 332 V C -0.255 175.755 176.094 -0.140 0.000 1.060 332 V CA 2.292 64.484 62.300 -0.180 0.000 1.030 332 V CB -1.727 30.004 31.823 -0.153 0.000 0.643 332 V HN 0.393 nan 8.190 nan 0.000 0.445 333 P HA -0.103 nan 4.420 nan 0.000 0.216 333 P C 1.861 179.089 177.300 -0.120 0.000 1.150 333 P CA 1.272 64.323 63.100 -0.082 0.000 0.837 333 P CB -0.049 31.618 31.700 -0.056 0.000 0.786 334 V N -0.699 119.112 119.914 -0.171 0.000 2.379 334 V HA -0.190 3.929 4.120 -0.002 0.000 0.245 334 V C 2.410 178.220 176.094 -0.473 0.000 1.044 334 V CA 1.480 63.569 62.300 -0.353 0.000 1.036 334 V CB -1.213 30.494 31.823 -0.194 0.000 0.664 334 V HN 0.067 nan 8.190 nan 0.000 0.453 335 L N -0.063 121.008 121.223 -0.253 0.000 2.042 335 L HA -0.230 4.108 4.340 -0.002 0.000 0.210 335 L C 2.587 179.459 176.870 0.004 0.000 1.076 335 L CA 2.072 56.858 54.840 -0.090 0.000 0.749 335 L CB -0.571 41.424 42.059 -0.107 0.000 0.893 335 L HN 0.440 nan 8.230 nan 0.000 0.432 336 E N 0.497 120.678 120.200 -0.032 0.000 2.051 336 E HA -0.271 4.078 4.350 -0.002 0.000 0.192 336 E C 2.235 178.906 176.600 0.118 0.000 0.991 336 E CA 1.109 57.528 56.400 0.033 0.000 0.799 336 E CB -0.035 29.667 29.700 0.004 0.000 0.748 336 E HN 0.277 nan 8.360 nan 0.000 0.449 337 L N 0.336 121.604 121.223 0.075 0.000 2.012 337 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 337 L C 2.043 179.176 176.870 0.439 0.000 1.073 337 L CA 1.807 56.766 54.840 0.197 0.000 0.748 337 L CB -0.544 41.523 42.059 0.013 0.000 0.891 337 L HN 0.249 nan 8.230 nan 0.000 0.431 338 F N -1.678 118.427 119.950 0.258 0.000 2.146 338 F HA -0.192 4.329 4.527 -0.010 0.000 0.298 338 F C 2.787 178.797 175.800 0.349 0.000 1.096 338 F CA 0.761 58.980 58.000 0.364 0.000 1.275 338 F CB -0.563 38.728 39.000 0.486 0.000 1.008 338 F HN 0.143 nan 8.300 nan 0.000 0.480 339 S N 0.277 116.228 115.700 0.417 0.000 2.442 339 S HA -0.149 4.320 4.470 -0.002 0.000 0.236 339 S C 1.450 176.171 174.600 0.202 0.000 1.007 339 S CA 0.971 59.309 58.200 0.230 0.000 0.965 339 S CB -0.430 62.844 63.200 0.123 0.000 0.773 339 S HN 0.252 nan 8.310 nan 0.000 0.504 340 N N 1.071 119.935 118.700 0.273 0.000 2.461 340 N HA 0.196 4.935 4.740 -0.002 0.000 0.188 340 N C -0.149 175.497 175.510 0.228 0.000 1.134 340 N CA 0.212 53.373 53.050 0.184 0.000 0.878 340 N CB -0.067 38.488 38.487 0.115 0.000 0.972 340 N HN 0.494 nan 8.380 nan 0.000 0.456 341 I N 0.496 121.307 120.570 0.402 0.000 2.371 341 I HA 0.046 4.215 4.170 -0.002 0.000 0.290 341 I C 0.287 176.615 176.117 0.352 0.000 1.028 341 I CA -0.744 60.820 61.300 0.440 0.000 1.345 341 I CB 0.618 38.903 38.000 0.475 0.000 1.407 341 I HN 0.063 nan 8.210 nan 0.000 0.501 342 W N 6.884 128.335 121.300 0.251 0.000 2.322 342 W HA 0.331 4.992 4.660 0.002 0.000 0.328 342 W C 1.246 177.873 176.519 0.180 0.000 1.395 342 W CA 1.539 59.023 57.345 0.231 0.000 1.267 342 W CB 0.578 30.261 29.460 0.372 0.000 1.259 342 W HN 0.787 nan 8.180 nan 0.000 0.560 343 G N 2.870 111.538 108.800 -0.220 0.000 2.232 343 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.226 343 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.226 343 G C -0.187 174.667 174.900 -0.077 0.000 0.996 343 G CA -0.177 44.865 45.100 -0.097 0.000 0.626 343 G HN 1.256 nan 8.290 nan 0.000 0.509 344 A N 0.415 123.219 122.820 -0.027 0.000 2.288 344 A HA 0.888 5.206 4.320 -0.002 0.000 0.320 344 A C 0.683 178.205 177.584 -0.103 0.000 1.217 344 A CA 0.861 52.849 52.037 -0.081 0.000 0.840 344 A CB 1.215 20.230 19.000 0.025 0.000 1.179 344 A HN 1.635 nan 8.150 nan 0.000 0.504 345 G N -0.214 108.492 108.800 -0.157 0.000 2.828 345 G HA2 0.411 4.370 3.960 -0.002 0.000 0.244 345 G HA3 0.411 4.370 3.960 -0.002 0.000 0.244 345 G C 0.961 175.799 174.900 -0.103 0.000 1.365 345 G CA 0.650 45.674 45.100 -0.127 0.000 1.041 345 G HN 0.669 nan 8.290 nan 0.000 0.560 346 T N -0.520 113.980 114.554 -0.090 0.000 2.788 346 T HA -0.093 4.256 4.350 -0.002 0.000 0.268 346 T C 2.249 176.898 174.700 -0.085 0.000 1.044 346 T CA 1.810 63.868 62.100 -0.069 0.000 1.139 346 T CB -0.289 68.535 68.868 -0.072 0.000 0.867 346 T HN 0.254 nan 8.240 nan 0.000 0.454 347 K N 0.601 120.930 120.400 -0.117 0.000 2.057 347 K HA 0.004 4.323 4.320 -0.002 0.000 0.206 347 K C 2.450 178.933 176.600 -0.196 0.000 1.050 347 K CA 1.506 57.717 56.287 -0.127 0.000 0.935 347 K CB -1.027 31.400 32.500 -0.122 0.000 0.715 347 K HN 0.384 nan 8.250 nan 0.000 0.439 348 T N 1.375 115.746 114.554 -0.305 0.000 2.857 348 T HA -0.037 4.312 4.350 -0.002 0.000 0.266 348 T C 1.992 176.318 174.700 -0.624 0.000 1.048 348 T CA 1.236 62.964 62.100 -0.620 0.000 1.139 348 T CB -0.148 68.235 68.868 -0.809 0.000 0.874 348 T HN 0.287 nan 8.240 nan 0.000 0.455 349 A N 1.677 124.367 122.820 -0.218 0.000 1.877 349 A HA -0.146 4.173 4.320 -0.002 0.000 0.216 349 A C 2.387 180.139 177.584 0.281 0.000 1.186 349 A CA 1.178 53.342 52.037 0.213 0.000 0.620 349 A CB -0.555 18.593 19.000 0.247 0.000 0.822 349 A HN 0.354 nan 8.150 nan 0.000 0.443 350 Q N -1.087 118.772 119.800 0.099 0.000 2.084 350 Q HA -0.209 4.129 4.340 -0.002 0.000 0.202 350 Q C 2.169 178.260 176.000 0.151 0.000 0.978 350 Q CA 1.683 57.553 55.803 0.111 0.000 0.844 350 Q CB -0.410 28.340 28.738 0.021 0.000 0.898 350 Q HN 0.835 nan 8.270 nan 0.000 0.426 351 M N -0.606 119.017 119.600 0.038 0.000 2.086 351 M HA -0.180 4.299 4.480 -0.002 0.000 0.261 351 M C 1.581 177.967 176.300 0.144 0.000 1.067 351 M CA 1.547 56.859 55.300 0.020 0.000 1.116 351 M CB -0.158 32.375 32.600 -0.111 0.000 1.348 351 M HN 0.190 nan 8.290 nan 0.000 0.407 352 W N -0.101 121.263 121.300 0.107 0.000 2.338 352 W HA -0.233 4.427 4.660 0.000 0.000 0.304 352 W C 2.354 178.956 176.519 0.139 0.000 1.212 352 W CA 1.242 58.649 57.345 0.104 0.000 1.264 352 W CB -1.597 27.938 29.460 0.125 0.000 1.142 352 W HN 0.404 nan 8.180 nan 0.000 0.512 353 Y N 1.269 121.851 120.300 0.469 0.000 2.200 353 Y HA -0.258 4.282 4.550 -0.017 0.000 0.290 353 Y C 2.798 178.766 175.900 0.113 0.000 1.137 353 Y CA 2.449 60.745 58.100 0.326 0.000 1.163 353 Y CB -0.675 37.929 38.460 0.241 0.000 0.988 353 Y HN -0.145 nan 8.280 nan 0.000 0.518 354 Q N 0.700 120.636 119.800 0.228 0.000 2.170 354 Q HA -0.227 4.111 4.340 -0.002 0.000 0.203 354 Q C 1.478 177.431 176.000 -0.079 0.000 0.976 354 Q CA 1.815 57.670 55.803 0.086 0.000 0.858 354 Q CB -0.198 28.588 28.738 0.081 0.000 0.907 354 Q HN 0.667 nan 8.270 nan 0.000 0.433 355 Q N -1.312 118.380 119.800 -0.181 0.000 2.466 355 Q HA 0.099 4.438 4.340 -0.002 0.000 0.210 355 Q C 0.691 176.371 176.000 -0.534 0.000 0.961 355 Q CA 0.453 56.016 55.803 -0.400 0.000 0.953 355 Q CB 0.288 28.661 28.738 -0.609 0.000 1.011 355 Q HN 0.597 nan 8.270 nan 0.000 0.516 356 G N 0.505 109.085 108.800 -0.365 0.000 2.175 356 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.244 356 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.244 356 G C -0.021 174.852 174.900 -0.046 0.000 0.982 356 G CA -0.500 44.453 45.100 -0.246 0.000 0.641 356 G HN 0.372 nan 8.290 nan 0.000 0.527 357 F N 0.334 120.280 119.950 -0.007 0.000 2.429 357 F HA 0.548 5.087 4.527 0.020 0.000 0.348 357 F C 1.690 177.633 175.800 0.238 0.000 1.109 357 F CA -0.810 57.234 58.000 0.074 0.000 1.232 357 F CB 0.771 39.757 39.000 -0.023 0.000 1.157 357 F HN -0.123 nan 8.300 nan 0.000 0.564 358 R N 0.728 121.479 120.500 0.419 0.000 2.539 358 R HA 0.130 4.468 4.340 -0.002 0.000 0.342 358 R C -0.507 175.913 176.300 0.199 0.000 0.941 358 R CA 0.163 56.404 56.100 0.236 0.000 1.146 358 R CB 0.740 31.082 30.300 0.069 0.000 1.541 358 R HN 0.669 nan 8.270 nan 0.000 0.525 359 S N -1.407 114.472 115.700 0.297 0.000 2.596 359 S HA 0.383 4.852 4.470 -0.002 0.000 0.270 359 S C 0.852 175.520 174.600 0.114 0.000 1.155 359 S CA -0.834 57.468 58.200 0.170 0.000 0.827 359 S CB 1.188 64.404 63.200 0.028 0.000 1.130 359 S HN -0.040 nan 8.310 nan 0.000 0.467 360 L N 0.561 121.779 121.223 -0.009 0.000 2.131 360 L HA -0.065 4.274 4.340 -0.002 0.000 0.210 360 L C 2.823 179.548 176.870 -0.241 0.000 1.092 360 L CA 1.982 56.714 54.840 -0.181 0.000 0.759 360 L CB -0.687 41.198 42.059 -0.291 0.000 0.903 360 L HN 0.894 nan 8.230 nan 0.000 0.435 361 E N 0.992 121.085 120.200 -0.177 0.000 2.049 361 E HA -0.252 4.097 4.350 -0.002 0.000 0.198 361 E C 1.685 178.131 176.600 -0.255 0.000 1.007 361 E CA 1.878 58.169 56.400 -0.182 0.000 0.809 361 E CB -0.153 29.475 29.700 -0.121 0.000 0.749 361 E HN 0.352 nan 8.360 nan 0.000 0.450 362 D N -0.063 120.178 120.400 -0.265 0.000 2.123 362 D HA -0.155 4.484 4.640 -0.002 0.000 0.196 362 D C 1.951 177.768 176.300 -0.806 0.000 0.992 362 D CA 1.086 54.828 54.000 -0.430 0.000 0.833 362 D CB -0.193 40.434 40.800 -0.288 0.000 0.954 362 D HN 0.251 nan 8.370 nan 0.000 0.455 363 I N 0.767 120.856 120.570 -0.802 0.000 2.179 363 I HA -0.189 3.980 4.170 -0.002 0.000 0.242 363 I C 2.488 178.187 176.117 -0.697 0.000 1.088 363 I CA 0.857 61.542 61.300 -1.025 0.000 1.357 363 I CB -0.934 36.446 38.000 -1.033 0.000 1.051 363 I HN 0.055 nan 8.210 nan 0.000 0.409 364 R N 1.269 121.483 120.500 -0.477 0.000 2.083 364 R HA -0.177 4.162 4.340 -0.002 0.000 0.237 364 R C 2.381 178.503 176.300 -0.296 0.000 1.137 364 R CA 2.368 58.269 56.100 -0.331 0.000 0.951 364 R CB -0.061 30.089 30.300 -0.250 0.000 0.851 364 R HN 0.482 nan 8.270 nan 0.000 0.434 365 S N -1.385 114.129 115.700 -0.310 0.000 2.503 365 S HA 0.037 4.506 4.470 -0.002 0.000 0.217 365 S C 1.350 175.794 174.600 -0.259 0.000 0.999 365 S CA 0.133 58.188 58.200 -0.242 0.000 0.914 365 S CB 0.517 63.602 63.200 -0.191 0.000 0.782 365 S HN 0.477 nan 8.310 nan 0.000 0.520 366 Q N -0.053 119.498 119.800 -0.416 0.000 2.171 366 Q HA 0.488 4.827 4.340 -0.002 0.000 0.250 366 Q C 0.364 176.161 176.000 -0.337 0.000 0.791 366 Q CA 0.168 55.764 55.803 -0.346 0.000 0.950 366 Q CB 0.988 29.531 28.738 -0.324 0.000 1.151 366 Q HN 0.554 nan 8.270 nan 0.000 0.480 367 A N 1.121 123.575 122.820 -0.610 0.000 2.351 367 A HA 0.422 4.741 4.320 -0.002 0.000 0.257 367 A C -0.079 177.450 177.584 -0.091 0.000 1.087 367 A CA -0.153 51.664 52.037 -0.366 0.000 0.798 367 A CB 0.996 19.453 19.000 -0.904 0.000 1.033 367 A HN 0.055 nan 8.150 nan 0.000 0.488 368 S N 1.338 117.116 115.700 0.130 0.000 2.430 368 S HA 0.531 5.000 4.470 -0.002 0.000 0.289 368 S C -0.455 174.259 174.600 0.190 0.000 1.143 368 S CA -0.471 57.806 58.200 0.130 0.000 1.067 368 S CB -0.718 62.576 63.200 0.156 0.000 0.964 368 S HN 0.481 nan 8.310 nan 0.000 0.485 369 L N 4.578 125.867 121.223 0.110 0.000 2.325 369 L HA 0.499 4.838 4.340 -0.002 0.000 0.278 369 L C 0.989 177.932 176.870 0.122 0.000 1.023 369 L CA -0.950 53.980 54.840 0.150 0.000 0.811 369 L CB 1.933 44.032 42.059 0.068 0.000 1.249 369 L HN 0.653 nan 8.230 nan 0.000 0.431 370 T N -2.376 112.266 114.554 0.146 0.000 2.788 370 T HA 0.100 4.448 4.350 -0.002 0.000 0.287 370 T C 1.152 175.916 174.700 0.107 0.000 1.007 370 T CA -0.457 61.711 62.100 0.112 0.000 1.005 370 T CB 1.147 70.083 68.868 0.113 0.000 1.012 370 T HN 0.622 nan 8.240 nan 0.000 0.530 371 T N 1.067 115.675 114.554 0.090 0.000 2.720 371 T HA -0.164 4.185 4.350 -0.002 0.000 0.268 371 T C 2.104 176.869 174.700 0.108 0.000 1.037 371 T CA 1.838 63.986 62.100 0.079 0.000 1.144 371 T CB -0.339 68.567 68.868 0.065 0.000 0.864 371 T HN 0.679 nan 8.240 nan 0.000 0.444 372 Q N 0.706 120.604 119.800 0.164 0.000 2.079 372 Q HA -0.113 4.226 4.340 -0.002 0.000 0.200 372 Q C 2.595 178.777 176.000 0.303 0.000 0.974 372 Q CA 1.208 57.167 55.803 0.259 0.000 0.840 372 Q CB -0.219 28.777 28.738 0.430 0.000 0.898 372 Q HN 0.629 nan 8.270 nan 0.000 0.430 373 Q N 0.399 120.358 119.800 0.265 0.000 2.124 373 Q HA -0.117 4.222 4.340 -0.002 0.000 0.202 373 Q C 2.149 178.251 176.000 0.169 0.000 0.977 373 Q CA 1.267 57.231 55.803 0.268 0.000 0.850 373 Q CB -0.235 28.677 28.738 0.289 0.000 0.901 373 Q HN 0.372 nan 8.270 nan 0.000 0.429 374 A N 0.900 123.781 122.820 0.101 0.000 1.933 374 A HA -0.160 4.158 4.320 -0.002 0.000 0.218 374 A C 2.032 179.601 177.584 -0.023 0.000 1.175 374 A CA 1.090 53.137 52.037 0.016 0.000 0.628 374 A CB -0.537 18.464 19.000 0.001 0.000 0.814 374 A HN 0.305 nan 8.150 nan 0.000 0.444 375 I N -0.615 119.968 120.570 0.022 0.000 2.286 375 I HA -0.147 4.022 4.170 -0.002 0.000 0.245 375 I C 2.692 178.780 176.117 -0.049 0.000 1.104 375 I CA 0.988 62.280 61.300 -0.014 0.000 1.397 375 I CB -0.581 37.452 38.000 0.055 0.000 1.072 375 I HN 0.399 nan 8.210 nan 0.000 0.417 376 G N 1.111 109.973 108.800 0.104 0.000 2.418 376 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.217 376 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.217 376 G C 1.636 176.535 174.900 -0.002 0.000 1.158 376 G CA 0.536 45.715 45.100 0.132 0.000 0.771 376 G HN 0.239 nan 8.290 nan 0.000 0.545 377 L N 0.971 122.217 121.223 0.038 0.000 2.056 377 L HA 0.101 4.440 4.340 -0.002 0.000 0.207 377 L C 2.626 179.428 176.870 -0.114 0.000 1.078 377 L CA 2.357 57.209 54.840 0.019 0.000 0.749 377 L CB -0.543 41.488 42.059 -0.047 0.000 0.901 377 L HN 0.286 nan 8.230 nan 0.000 0.433 378 K N -1.596 118.647 120.400 -0.261 0.000 2.211 378 K HA -0.191 4.128 4.320 -0.002 0.000 0.204 378 K C 0.520 176.736 176.600 -0.639 0.000 1.047 378 K CA 1.477 57.490 56.287 -0.457 0.000 0.935 378 K CB -0.124 32.026 32.500 -0.583 0.000 0.728 378 K HN 0.533 nan 8.250 nan 0.000 0.452 379 H N -1.081 117.743 119.070 -0.410 0.000 2.492 379 H HA 0.013 4.567 4.556 -0.002 0.000 0.264 379 H C 0.276 175.335 175.328 -0.448 0.000 1.150 379 H CA -0.366 55.356 56.048 -0.543 0.000 0.962 379 H CB -0.042 29.104 29.762 -1.027 0.000 1.766 379 H HN 0.220 nan 8.280 nan 0.000 0.589 380 Y N 2.144 122.310 120.300 -0.224 0.000 2.069 380 Y HA -0.354 4.194 4.550 -0.003 0.000 0.278 380 Y C 2.300 178.219 175.900 0.031 0.000 1.175 380 Y CA 2.257 60.317 58.100 -0.066 0.000 1.134 380 Y CB 0.081 38.525 38.460 -0.027 0.000 0.965 380 Y HN 0.092 nan 8.280 nan 0.000 0.498 381 S N -0.099 115.714 115.700 0.188 0.000 2.368 381 S HA -0.178 4.291 4.470 -0.002 0.000 0.224 381 S C 1.553 176.216 174.600 0.105 0.000 1.029 381 S CA 1.251 59.533 58.200 0.137 0.000 0.988 381 S CB -0.378 62.910 63.200 0.148 0.000 0.838 381 S HN 0.528 nan 8.310 nan 0.000 0.462 382 D N 0.871 121.350 120.400 0.131 0.000 2.144 382 D HA -0.043 4.596 4.640 -0.002 0.000 0.199 382 D C 1.282 177.781 176.300 0.332 0.000 0.984 382 D CA 0.867 54.990 54.000 0.205 0.000 0.834 382 D CB -0.267 40.674 40.800 0.235 0.000 0.955 382 D HN 0.297 nan 8.370 nan 0.000 0.465 383 F N 0.281 120.238 119.950 0.012 0.000 2.699 383 F HA 0.075 4.600 4.527 -0.003 0.000 0.298 383 F C 2.091 177.869 175.800 -0.036 0.000 1.154 383 F CA 0.184 58.179 58.000 -0.008 0.000 1.457 383 F CB -0.526 38.489 39.000 0.024 0.000 1.106 383 F HN -0.020 nan 8.300 nan 0.000 0.585 384 L N -1.102 120.189 121.223 0.113 0.000 2.585 384 L HA 0.118 4.457 4.340 -0.002 0.000 0.226 384 L C 0.462 177.361 176.870 0.049 0.000 1.113 384 L CA 0.184 55.043 54.840 0.031 0.000 0.876 384 L CB -0.010 42.024 42.059 -0.042 0.000 1.072 384 L HN -0.083 nan 8.230 nan 0.000 0.468 385 E N 0.582 120.826 120.200 0.072 0.000 2.242 385 E HA 0.399 4.748 4.350 -0.002 0.000 0.275 385 E C -0.434 176.193 176.600 0.046 0.000 1.002 385 E CA -0.581 55.854 56.400 0.059 0.000 0.841 385 E CB 1.457 31.198 29.700 0.069 0.000 1.109 385 E HN 0.134 nan 8.360 nan 0.000 0.394 386 R N 1.462 121.983 120.500 0.034 0.000 2.674 386 R HA 0.527 4.866 4.340 -0.002 0.000 0.266 386 R C 0.043 176.360 176.300 0.028 0.000 1.016 386 R CA -0.658 55.456 56.100 0.024 0.000 1.062 386 R CB 1.058 31.370 30.300 0.020 0.000 1.142 386 R HN 0.534 nan 8.270 nan 0.000 0.517 387 M N 0.460 120.075 119.600 0.025 0.000 2.598 387 M HA 0.589 5.068 4.480 -0.002 0.000 0.317 387 M C -2.607 173.715 176.300 0.036 0.000 1.179 387 M CA -2.375 52.943 55.300 0.030 0.000 0.936 387 M CB 2.345 34.961 32.600 0.027 0.000 1.713 387 M HN 0.227 nan 8.290 nan 0.000 0.460 388 P HA 0.078 nan 4.420 nan 0.000 0.268 388 P C -0.173 177.165 177.300 0.064 0.000 1.205 388 P CA -0.033 63.091 63.100 0.040 0.000 0.771 388 P CB 0.526 32.246 31.700 0.034 0.000 0.858 389 R N 2.144 122.689 120.500 0.075 0.000 2.159 389 R HA -0.193 4.146 4.340 -0.002 0.000 0.237 389 R C 1.091 177.506 176.300 0.192 0.000 1.131 389 R CA 1.603 57.796 56.100 0.154 0.000 0.982 389 R CB -0.859 29.492 30.300 0.085 0.000 0.868 389 R HN 0.307 nan 8.270 nan 0.000 0.453 390 E N 1.284 121.549 120.200 0.109 0.000 2.153 390 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 390 E C 1.814 178.460 176.600 0.077 0.000 0.988 390 E CA 1.578 58.034 56.400 0.093 0.000 0.811 390 E CB -0.087 29.645 29.700 0.053 0.000 0.746 390 E HN 0.616 nan 8.360 nan 0.000 0.466 391 E N 0.287 120.525 120.200 0.063 0.000 2.107 391 E HA -0.104 4.245 4.350 -0.002 0.000 0.191 391 E C 1.990 178.609 176.600 0.031 0.000 0.982 391 E CA 0.759 57.186 56.400 0.044 0.000 0.809 391 E CB -0.061 29.662 29.700 0.040 0.000 0.756 391 E HN 0.259 nan 8.360 nan 0.000 0.459 392 A N 0.436 123.277 122.820 0.035 0.000 1.908 392 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 392 A C 2.360 179.844 177.584 -0.166 0.000 1.181 392 A CA 2.030 54.035 52.037 -0.054 0.000 0.627 392 A CB -1.010 17.980 19.000 -0.016 0.000 0.818 392 A HN 0.318 nan 8.150 nan 0.000 0.445 393 T N 0.186 114.703 114.554 -0.061 0.000 2.684 393 T HA -0.171 4.178 4.350 -0.002 0.000 0.267 393 T C 1.728 176.390 174.700 -0.064 0.000 1.036 393 T CA 1.776 63.836 62.100 -0.066 0.000 1.148 393 T CB -0.331 68.602 68.868 0.108 0.000 0.863 393 T HN 0.695 nan 8.240 nan 0.000 0.436 394 E N 0.456 120.642 120.200 -0.022 0.000 2.110 394 E HA -0.072 4.277 4.350 -0.002 0.000 0.193 394 E C 2.161 178.733 176.600 -0.046 0.000 0.988 394 E CA 0.920 57.304 56.400 -0.027 0.000 0.804 394 E CB -0.277 29.426 29.700 0.004 0.000 0.745 394 E HN 0.495 nan 8.360 nan 0.000 0.458 395 I N 1.068 121.636 120.570 -0.004 0.000 2.286 395 I HA -0.206 3.963 4.170 -0.002 0.000 0.245 395 I C 2.731 178.831 176.117 -0.028 0.000 1.104 395 I CA 0.814 62.156 61.300 0.070 0.000 1.397 395 I CB -0.153 37.935 38.000 0.147 0.000 1.072 395 I HN 0.087 nan 8.210 nan 0.000 0.417 396 E N 0.968 121.107 120.200 -0.101 0.000 2.051 396 E HA -0.240 4.109 4.350 -0.002 0.000 0.192 396 E C 2.095 178.626 176.600 -0.115 0.000 0.991 396 E CA 1.431 57.756 56.400 -0.125 0.000 0.799 396 E CB -0.074 29.489 29.700 -0.228 0.000 0.748 396 E HN 0.411 nan 8.360 nan 0.000 0.449 397 Q N 0.029 119.759 119.800 -0.117 0.000 2.096 397 Q HA -0.119 4.220 4.340 -0.002 0.000 0.204 397 Q C 2.260 178.165 176.000 -0.159 0.000 0.982 397 Q CA 1.928 57.663 55.803 -0.113 0.000 0.850 397 Q CB -0.764 27.920 28.738 -0.090 0.000 0.901 397 Q HN 0.335 nan 8.270 nan 0.000 0.422 398 T N 0.915 115.336 114.554 -0.222 0.000 2.708 398 T HA -0.101 4.248 4.350 -0.002 0.000 0.266 398 T C 2.123 176.629 174.700 -0.322 0.000 1.037 398 T CA 1.513 63.391 62.100 -0.370 0.000 1.146 398 T CB -0.290 68.130 68.868 -0.746 0.000 0.865 398 T HN 0.055 nan 8.240 nan 0.000 0.435 399 V N 1.564 121.342 119.914 -0.226 0.000 2.307 399 V HA -0.206 3.912 4.120 -0.002 0.000 0.245 399 V C 2.665 178.675 176.094 -0.141 0.000 1.045 399 V CA 1.895 64.118 62.300 -0.129 0.000 1.024 399 V CB -0.769 31.041 31.823 -0.021 0.000 0.651 399 V HN 0.493 nan 8.190 nan 0.000 0.449 400 Q N 0.413 120.135 119.800 -0.131 0.000 2.096 400 Q HA -0.303 4.036 4.340 -0.002 0.000 0.204 400 Q C 2.355 178.252 176.000 -0.171 0.000 0.982 400 Q CA 2.297 58.017 55.803 -0.138 0.000 0.850 400 Q CB -0.158 28.516 28.738 -0.106 0.000 0.901 400 Q HN 0.653 nan 8.270 nan 0.000 0.422 401 K N -0.376 119.926 120.400 -0.164 0.000 2.026 401 K HA -0.129 4.189 4.320 -0.002 0.000 0.208 401 K C 1.919 178.408 176.600 -0.185 0.000 1.048 401 K CA 1.233 57.424 56.287 -0.160 0.000 0.929 401 K CB -0.244 32.169 32.500 -0.145 0.000 0.713 401 K HN 0.264 nan 8.250 nan 0.000 0.439 402 A N 0.656 123.362 122.820 -0.190 0.000 2.015 402 A HA -0.013 4.306 4.320 -0.002 0.000 0.219 402 A C 2.185 179.562 177.584 -0.346 0.000 1.163 402 A CA 1.600 53.532 52.037 -0.175 0.000 0.646 402 A CB -0.521 18.413 19.000 -0.109 0.000 0.806 402 A HN 0.491 nan 8.150 nan 0.000 0.448 403 A N -0.584 121.987 122.820 -0.416 0.000 1.855 403 A HA -0.107 4.212 4.320 -0.002 0.000 0.213 403 A C 2.053 179.146 177.584 -0.818 0.000 1.195 403 A CA 1.305 52.915 52.037 -0.713 0.000 0.610 403 A CB -0.507 18.262 19.000 -0.384 0.000 0.837 403 A HN 0.570 nan 8.150 nan 0.000 0.444 404 Q N -0.360 119.178 119.800 -0.437 0.000 2.364 404 Q HA 0.000 4.339 4.340 -0.002 0.000 0.207 404 Q C 2.223 178.062 176.000 -0.270 0.000 0.970 404 Q CA 0.775 56.392 55.803 -0.310 0.000 0.888 404 Q CB -0.348 28.271 28.738 -0.198 0.000 0.951 404 Q HN 0.677 nan 8.270 nan 0.000 0.469 405 A N 1.319 123.963 122.820 -0.292 0.000 1.908 405 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 405 A C 1.649 179.201 177.584 -0.053 0.000 1.181 405 A CA 1.550 53.500 52.037 -0.146 0.000 0.627 405 A CB -0.622 18.320 19.000 -0.096 0.000 0.818 405 A HN 0.564 nan 8.150 nan 0.000 0.445 406 F N -2.538 117.399 119.950 -0.021 0.000 2.695 406 F HA 0.417 4.943 4.527 -0.002 0.000 0.303 406 F C 0.107 175.906 175.800 -0.002 0.000 1.091 406 F CA -0.441 57.552 58.000 -0.012 0.000 1.300 406 F CB 0.039 39.032 39.000 -0.011 0.000 1.071 406 F HN 0.172 nan 8.300 nan 0.000 0.578 407 N N 0.759 119.465 118.700 0.011 0.000 3.112 407 N HA -0.020 4.719 4.740 -0.002 0.000 0.231 407 N C 0.320 175.794 175.510 -0.060 0.000 1.385 407 N CA 0.732 53.823 53.050 0.069 0.000 0.790 407 N CB 0.923 39.535 38.487 0.209 0.000 1.563 407 N HN 0.103 nan 8.380 nan 0.000 0.613 408 S N 0.322 115.990 115.700 -0.052 0.000 2.500 408 S HA -0.039 4.430 4.470 -0.002 0.000 0.239 408 S C 1.772 176.292 174.600 -0.134 0.000 0.989 408 S CA 1.175 59.318 58.200 -0.094 0.000 0.951 408 S CB -0.134 63.030 63.200 -0.061 0.000 0.759 408 S HN 0.519 nan 8.310 nan 0.000 0.523 409 G N 1.410 110.130 108.800 -0.133 0.000 2.421 409 G HA2 0.174 4.133 3.960 -0.002 0.000 0.217 409 G HA3 0.174 4.133 3.960 -0.002 0.000 0.217 409 G C 0.521 175.004 174.900 -0.696 0.000 1.143 409 G CA -0.259 44.619 45.100 -0.370 0.000 0.784 409 G HN 0.518 nan 8.290 nan 0.000 0.541 410 L N 1.034 121.979 121.223 -0.464 0.000 2.640 410 L HA 0.048 4.387 4.340 -0.002 0.000 0.280 410 L C 0.018 176.727 176.870 -0.269 0.000 1.229 410 L CA -0.524 54.115 54.840 -0.335 0.000 0.919 410 L CB 0.500 42.449 42.059 -0.183 0.000 1.168 410 L HN 0.090 nan 8.230 nan 0.000 0.496 411 L N 5.259 126.339 121.223 -0.238 0.000 2.264 411 L HA 0.376 4.715 4.340 -0.002 0.000 0.289 411 L C -0.615 176.211 176.870 -0.074 0.000 1.044 411 L CA 0.142 54.885 54.840 -0.162 0.000 0.807 411 L CB 0.996 42.929 42.059 -0.211 0.000 1.192 411 L HN 0.599 nan 8.230 nan 0.000 0.425 412 C N 4.713 123.991 119.300 -0.037 0.000 2.369 412 C HA 0.814 5.273 4.460 -0.002 0.000 0.322 412 C C -0.443 174.580 174.990 0.055 0.000 1.258 412 C CA -0.968 58.054 59.018 0.007 0.000 1.487 412 C CB 1.137 28.854 27.740 -0.039 0.000 2.165 412 C HN 0.603 nan 8.230 nan 0.000 0.483 413 V N 2.528 122.511 119.914 0.115 0.000 2.686 413 V HA 0.748 4.866 4.120 -0.002 0.000 0.306 413 V C 0.174 176.332 176.094 0.107 0.000 1.065 413 V CA -0.463 61.916 62.300 0.132 0.000 0.894 413 V CB 1.813 33.764 31.823 0.213 0.000 1.004 413 V HN 1.034 nan 8.190 nan 0.000 0.424 414 A N 2.977 125.816 122.820 0.032 0.000 2.362 414 A HA 0.644 4.963 4.320 -0.002 0.000 0.276 414 A C 0.205 177.820 177.584 0.051 0.000 1.153 414 A CA -0.123 51.869 52.037 -0.074 0.000 0.813 414 A CB 0.187 18.916 19.000 -0.451 0.000 1.081 414 A HN 0.956 nan 8.150 nan 0.000 0.507 415 C N 1.111 120.377 119.300 -0.057 0.000 3.036 415 C HA 0.934 5.393 4.460 -0.002 0.000 0.227 415 C C 1.741 176.643 174.990 -0.147 0.000 2.998 415 C CA 0.403 59.376 59.018 -0.075 0.000 1.926 415 C CB -0.332 27.337 27.740 -0.118 0.000 3.074 415 C HN 1.803 nan 8.230 nan 0.000 0.408 416 G N 1.140 109.784 108.800 -0.259 0.000 2.578 416 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.284 416 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.284 416 G C 1.071 175.915 174.900 -0.093 0.000 1.283 416 G CA 1.420 46.388 45.100 -0.221 0.000 0.944 416 G HN 1.639 nan 8.290 nan 0.000 0.558 417 S N -1.363 114.294 115.700 -0.071 0.000 2.402 417 S HA -0.250 4.219 4.470 -0.002 0.000 0.233 417 S C 1.990 176.586 174.600 -0.007 0.000 1.030 417 S CA 2.393 60.571 58.200 -0.038 0.000 1.003 417 S CB -0.494 62.691 63.200 -0.025 0.000 0.813 417 S HN 1.193 nan 8.310 nan 0.000 0.477 418 Y N 2.621 122.865 120.300 -0.093 0.000 2.097 418 Y HA -0.113 4.435 4.550 -0.002 0.000 0.282 418 Y C 2.832 178.695 175.900 -0.062 0.000 1.152 418 Y CA 2.046 60.104 58.100 -0.070 0.000 1.136 418 Y CB -0.445 37.974 38.460 -0.069 0.000 0.975 418 Y HN 0.191 nan 8.280 nan 0.000 0.498 419 R N 0.335 120.880 120.500 0.074 0.000 2.148 419 R HA -0.077 4.261 4.340 -0.002 0.000 0.227 419 R C 1.952 178.196 176.300 -0.094 0.000 1.103 419 R CA 1.105 57.199 56.100 -0.010 0.000 0.983 419 R CB -0.123 30.208 30.300 0.051 0.000 0.874 419 R HN 0.321 nan 8.270 nan 0.000 0.451 420 R N -0.546 119.895 120.500 -0.097 0.000 2.323 420 R HA 0.051 4.390 4.340 -0.002 0.000 0.198 420 R C 0.705 176.929 176.300 -0.127 0.000 0.988 420 R CA 0.667 56.697 56.100 -0.116 0.000 1.041 420 R CB 0.303 30.536 30.300 -0.111 0.000 0.926 420 R HN 0.476 nan 8.270 nan 0.000 0.476 421 G N 1.773 110.473 108.800 -0.168 0.000 2.147 421 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.244 421 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.244 421 G C -0.097 174.718 174.900 -0.142 0.000 1.005 421 G CA -0.121 44.869 45.100 -0.183 0.000 0.713 421 G HN 0.079 nan 8.290 nan 0.000 0.515 422 K N -0.091 120.239 120.400 -0.116 0.000 2.258 422 K HA 0.616 4.935 4.320 -0.002 0.000 0.264 422 K C 1.628 178.188 176.600 -0.065 0.000 1.007 422 K CA 0.235 56.480 56.287 -0.071 0.000 0.941 422 K CB 0.841 33.315 32.500 -0.043 0.000 0.966 422 K HN 0.417 nan 8.250 nan 0.000 0.480 423 A N 1.477 124.273 122.820 -0.040 0.000 1.929 423 A HA -0.063 4.256 4.320 -0.002 0.000 0.216 423 A C 0.918 178.501 177.584 -0.002 0.000 1.176 423 A CA 1.702 53.723 52.037 -0.026 0.000 0.628 423 A CB -0.274 18.715 19.000 -0.017 0.000 0.816 423 A HN 0.771 nan 8.150 nan 0.000 0.444 424 T N -4.295 110.261 114.554 0.004 0.000 2.916 424 T HA 0.584 4.933 4.350 -0.002 0.000 0.292 424 T C -0.802 173.912 174.700 0.024 0.000 1.055 424 T CA -0.866 61.246 62.100 0.021 0.000 1.009 424 T CB 1.549 70.427 68.868 0.017 0.000 1.118 424 T HN 0.228 nan 8.240 nan 0.000 0.497 425 C N 1.252 120.572 119.300 0.033 0.000 2.498 425 C HA 0.779 5.238 4.460 -0.002 0.000 0.316 425 C C 1.935 176.927 174.990 0.003 0.000 1.209 425 C CA -0.398 58.635 59.018 0.024 0.000 1.518 425 C CB 1.076 28.850 27.740 0.055 0.000 2.147 425 C HN 1.202 nan 8.230 nan 0.000 0.483 426 G N 1.139 109.930 108.800 -0.014 0.000 2.408 426 G HA2 0.143 4.101 3.960 -0.002 0.000 0.217 426 G HA3 0.143 4.101 3.960 -0.002 0.000 0.217 426 G C 0.121 174.989 174.900 -0.053 0.000 1.150 426 G CA 1.509 46.594 45.100 -0.025 0.000 0.776 426 G HN 0.903 nan 8.290 nan 0.000 0.542 427 D N -2.381 117.980 120.400 -0.066 0.000 2.838 427 D HA 0.416 5.055 4.640 -0.002 0.000 0.334 427 D C -1.250 174.998 176.300 -0.086 0.000 1.315 427 D CA -0.784 53.161 54.000 -0.092 0.000 0.917 427 D CB 1.176 41.904 40.800 -0.121 0.000 1.435 427 D HN -0.042 nan 8.370 nan 0.000 0.517 428 V N 0.460 120.321 119.914 -0.089 0.000 2.409 428 V HA 0.411 4.530 4.120 -0.002 0.000 0.291 428 V C -1.050 174.975 176.094 -0.115 0.000 1.020 428 V CA -0.767 61.471 62.300 -0.105 0.000 0.848 428 V CB 1.506 33.286 31.823 -0.070 0.000 0.990 428 V HN 0.475 nan 8.190 nan 0.000 0.430 429 D N 4.253 124.511 120.400 -0.236 0.000 2.427 429 D HA 0.360 4.999 4.640 -0.002 0.000 0.226 429 D C -0.550 175.675 176.300 -0.126 0.000 1.076 429 D CA -0.081 53.674 54.000 -0.409 0.000 0.849 429 D CB 2.282 42.335 40.800 -1.245 0.000 1.052 429 D HN 0.253 nan 8.370 nan 0.000 0.515 430 V N 3.363 123.404 119.914 0.211 0.000 2.347 430 V HA 0.201 4.320 4.120 -0.002 0.000 0.280 430 V C 0.018 176.365 176.094 0.422 0.000 1.021 430 V CA -0.869 61.576 62.300 0.241 0.000 0.847 430 V CB 1.548 33.460 31.823 0.149 0.000 0.990 430 V HN 0.326 nan 8.190 nan 0.000 0.444 431 L N 7.509 128.964 121.223 0.386 0.000 2.289 431 L HA 0.668 5.007 4.340 -0.002 0.000 0.285 431 L C -0.524 176.469 176.870 0.205 0.000 1.049 431 L CA 0.177 55.218 54.840 0.334 0.000 0.804 431 L CB 0.904 43.209 42.059 0.409 0.000 1.195 431 L HN 0.535 nan 8.230 nan 0.000 0.428 432 I N 4.560 125.211 120.570 0.134 0.000 2.498 432 I HA 0.539 4.708 4.170 -0.002 0.000 0.290 432 I C -0.165 175.986 176.117 0.057 0.000 1.032 432 I CA -0.314 61.021 61.300 0.059 0.000 1.073 432 I CB 2.144 40.135 38.000 -0.014 0.000 1.251 432 I HN 0.658 nan 8.210 nan 0.000 0.426 433 T N 3.279 117.842 114.554 0.014 0.000 2.762 433 T HA 0.418 4.767 4.350 -0.002 0.000 0.301 433 T C -1.887 172.815 174.700 0.003 0.000 1.299 433 T CA -0.455 61.647 62.100 0.002 0.000 1.005 433 T CB 1.682 70.529 68.868 -0.036 0.000 1.377 433 T HN 0.580 nan 8.240 nan 0.000 0.504 434 H N 1.287 120.326 119.070 -0.052 0.000 2.689 434 H HA 0.412 4.967 4.556 -0.002 0.000 0.346 434 H C -2.309 172.827 175.328 -0.320 0.000 1.037 434 H CA -1.917 54.065 56.048 -0.109 0.000 1.234 434 H CB 2.506 32.267 29.762 -0.002 0.000 1.572 434 H HN 0.308 nan 8.280 nan 0.000 0.524 435 P HA -0.146 nan 4.420 nan 0.000 0.220 435 P C 0.722 177.693 177.300 -0.549 0.000 1.144 435 P CA 1.543 64.030 63.100 -1.022 0.000 0.800 435 P CB 0.367 31.713 31.700 -0.591 0.000 0.772 436 D N -2.015 118.328 120.400 -0.095 0.000 2.194 436 D HA 0.026 4.665 4.640 -0.002 0.000 0.204 436 D C 1.522 177.775 176.300 -0.079 0.000 0.964 436 D CA 1.248 55.164 54.000 -0.141 0.000 0.846 436 D CB -0.975 39.688 40.800 -0.229 0.000 0.962 436 D HN 0.179 nan 8.370 nan 0.000 0.490 437 G N -1.460 107.332 108.800 -0.013 0.000 2.163 437 G HA2 -0.131 3.827 3.960 -0.002 0.000 0.213 437 G HA3 -0.131 3.827 3.960 -0.002 0.000 0.213 437 G C 1.104 176.133 174.900 0.214 0.000 0.991 437 G CA 0.638 45.807 45.100 0.115 0.000 0.653 437 G HN 0.782 nan 8.290 nan 0.000 0.518 438 R N -0.878 119.723 120.500 0.169 0.000 2.709 438 R HA 0.594 4.933 4.340 -0.002 0.000 0.200 438 R C 2.103 178.380 176.300 -0.039 0.000 0.974 438 R CA 1.586 57.740 56.100 0.091 0.000 1.416 438 R CB -0.763 29.535 30.300 -0.002 0.000 1.709 438 R HN 0.681 nan 8.270 nan 0.000 0.546 439 S N 1.518 117.164 115.700 -0.090 0.000 2.537 439 S HA -0.111 4.358 4.470 -0.002 0.000 0.240 439 S C 1.555 176.179 174.600 0.040 0.000 0.981 439 S CA 0.979 59.101 58.200 -0.130 0.000 0.948 439 S CB -0.475 62.474 63.200 -0.418 0.000 0.759 439 S HN 0.859 nan 8.310 nan 0.000 0.531 440 H N 0.282 119.375 119.070 0.037 0.000 2.548 440 H HA 0.252 4.807 4.556 -0.002 0.000 0.265 440 H C 0.852 176.217 175.328 0.062 0.000 0.969 440 H CA 0.309 56.407 56.048 0.082 0.000 1.155 440 H CB -0.735 29.087 29.762 0.100 0.000 1.394 440 H HN 0.301 nan 8.280 nan 0.000 0.570 441 R N 1.433 121.653 120.500 -0.468 0.000 2.442 441 R HA 0.348 4.687 4.340 -0.002 0.000 0.291 441 R C 1.419 177.661 176.300 -0.097 0.000 1.069 441 R CA 0.340 56.255 56.100 -0.308 0.000 1.022 441 R CB -1.331 28.798 30.300 -0.285 0.000 0.976 441 R HN 0.685 nan 8.270 nan 0.000 0.443 442 G N 1.512 110.303 108.800 -0.014 0.000 2.341 442 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.292 442 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.292 442 G C 0.814 175.725 174.900 0.019 0.000 1.021 442 G CA 0.994 46.113 45.100 0.032 0.000 0.905 442 G HN 1.635 nan 8.290 nan 0.000 0.508 443 I N -4.954 115.637 120.570 0.035 0.000 3.035 443 I HA 0.292 4.461 4.170 -0.002 0.000 0.271 443 I C 2.213 178.364 176.117 0.057 0.000 1.190 443 I CA 0.093 61.408 61.300 0.024 0.000 1.472 443 I CB -0.298 37.785 38.000 0.139 0.000 1.116 443 I HN 0.067 nan 8.210 nan 0.000 0.443 444 F N 3.096 123.093 119.950 0.078 0.000 2.087 444 F HA -0.341 4.185 4.527 -0.001 0.000 0.299 444 F C 3.094 178.906 175.800 0.020 0.000 1.100 444 F CA 2.822 60.861 58.000 0.066 0.000 1.226 444 F CB -0.381 38.660 39.000 0.068 0.000 0.983 444 F HN 0.307 nan 8.300 nan 0.000 0.479 445 S N 0.393 116.209 115.700 0.192 0.000 2.368 445 S HA -0.314 4.154 4.470 -0.002 0.000 0.226 445 S C 1.973 176.577 174.600 0.006 0.000 1.044 445 S CA 1.666 59.909 58.200 0.072 0.000 1.062 445 S CB -0.818 62.391 63.200 0.015 0.000 0.931 445 S HN 0.407 nan 8.310 nan 0.000 0.440 446 R N 0.420 120.857 120.500 -0.106 0.000 2.066 446 R HA 0.131 4.470 4.340 -0.002 0.000 0.232 446 R C 2.523 178.864 176.300 0.068 0.000 1.131 446 R CA 1.242 57.196 56.100 -0.244 0.000 0.955 446 R CB -0.676 29.044 30.300 -0.967 0.000 0.851 446 R HN 0.407 nan 8.270 nan 0.000 0.432 447 L N 1.239 122.621 121.223 0.265 0.000 1.994 447 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 447 L C 1.970 178.926 176.870 0.143 0.000 1.071 447 L CA 1.705 56.740 54.840 0.325 0.000 0.745 447 L CB -0.519 41.666 42.059 0.210 0.000 0.892 447 L HN 0.139 nan 8.230 nan 0.000 0.431 448 L N -0.639 120.641 121.223 0.095 0.000 2.079 448 L HA -0.236 4.102 4.340 -0.002 0.000 0.210 448 L C 2.321 179.213 176.870 0.036 0.000 1.081 448 L CA 1.485 56.328 54.840 0.006 0.000 0.752 448 L CB -0.917 41.132 42.059 -0.017 0.000 0.896 448 L HN 0.368 nan 8.230 nan 0.000 0.433 449 D N -0.764 119.669 120.400 0.055 0.000 2.117 449 D HA -0.161 4.478 4.640 -0.002 0.000 0.198 449 D C 2.362 178.701 176.300 0.064 0.000 0.982 449 D CA 1.465 55.494 54.000 0.049 0.000 0.828 449 D CB 0.166 40.983 40.800 0.029 0.000 0.967 449 D HN 0.145 nan 8.370 nan 0.000 0.464 450 S N 0.074 115.829 115.700 0.092 0.000 2.368 450 S HA -0.090 4.379 4.470 -0.002 0.000 0.225 450 S C 2.176 176.824 174.600 0.079 0.000 1.030 450 S CA 0.691 58.950 58.200 0.098 0.000 0.999 450 S CB -0.178 63.116 63.200 0.156 0.000 0.844 450 S HN 0.185 nan 8.310 nan 0.000 0.459 451 L N 0.505 121.782 121.223 0.090 0.000 2.156 451 L HA 0.024 4.362 4.340 -0.002 0.000 0.208 451 L C 2.885 179.846 176.870 0.153 0.000 1.095 451 L CA 0.983 55.904 54.840 0.135 0.000 0.770 451 L CB -0.409 41.757 42.059 0.179 0.000 0.914 451 L HN 0.257 nan 8.230 nan 0.000 0.439 452 R N -0.326 120.234 120.500 0.100 0.000 2.090 452 R HA -0.165 4.173 4.340 -0.002 0.000 0.228 452 R C 2.216 178.564 176.300 0.080 0.000 1.110 452 R CA 0.997 57.149 56.100 0.087 0.000 0.973 452 R CB -0.254 30.084 30.300 0.064 0.000 0.869 452 R HN 0.430 nan 8.270 nan 0.000 0.440 453 Q N 1.773 121.615 119.800 0.070 0.000 2.030 453 Q HA -0.214 4.125 4.340 -0.002 0.000 0.204 453 Q C 1.232 177.268 176.000 0.061 0.000 0.986 453 Q CA 2.136 57.973 55.803 0.057 0.000 0.843 453 Q CB 0.030 28.798 28.738 0.050 0.000 0.904 453 Q HN 0.510 nan 8.270 nan 0.000 0.420 454 E N -1.084 119.159 120.200 0.072 0.000 2.463 454 E HA 0.125 4.474 4.350 -0.002 0.000 0.191 454 E C 0.740 177.405 176.600 0.108 0.000 1.083 454 E CA 0.331 56.775 56.400 0.073 0.000 0.872 454 E CB -0.060 29.670 29.700 0.050 0.000 0.966 454 E HN 0.531 nan 8.360 nan 0.000 0.491 455 G N 1.405 110.272 108.800 0.111 0.000 2.258 455 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.274 455 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.274 455 G C 0.213 175.206 174.900 0.155 0.000 1.021 455 G CA 0.539 45.704 45.100 0.109 0.000 0.798 455 G HN 0.476 nan 8.290 nan 0.000 0.507 456 F N 0.038 119.999 119.950 0.018 0.000 2.234 456 F HA 0.375 4.902 4.527 -0.001 0.000 0.296 456 F C 1.478 177.297 175.800 0.032 0.000 1.089 456 F CA 0.363 58.370 58.000 0.012 0.000 1.343 456 F CB 0.123 39.125 39.000 0.003 0.000 1.040 456 F HN 0.140 nan 8.300 nan 0.000 0.498 457 L N 1.249 122.475 121.223 0.005 0.000 2.305 457 L HA 0.194 4.532 4.340 -0.002 0.000 0.281 457 L C 1.423 178.295 176.870 0.003 0.000 1.085 457 L CA 0.269 55.076 54.840 -0.055 0.000 0.813 457 L CB 1.290 43.384 42.059 0.059 0.000 1.157 457 L HN 0.172 nan 8.230 nan 0.000 0.436 458 T N -2.277 112.282 114.554 0.009 0.000 3.018 458 T HA 0.199 4.548 4.350 -0.002 0.000 0.246 458 T C 0.163 174.925 174.700 0.103 0.000 1.026 458 T CA -0.000 62.153 62.100 0.089 0.000 1.081 458 T CB 0.277 69.263 68.868 0.197 0.000 0.970 458 T HN 0.575 nan 8.240 nan 0.000 0.475 459 D N 0.628 121.082 120.400 0.091 0.000 2.736 459 D HA 0.490 5.129 4.640 -0.002 0.000 0.223 459 D C -1.888 174.455 176.300 0.072 0.000 1.231 459 D CA -0.688 53.363 54.000 0.085 0.000 0.818 459 D CB 1.612 42.473 40.800 0.101 0.000 1.587 459 D HN 0.034 nan 8.370 nan 0.000 0.463 460 D N 1.292 121.727 120.400 0.058 0.000 2.278 460 D HA 0.331 4.969 4.640 -0.002 0.000 0.245 460 D C 0.461 176.698 176.300 -0.105 0.000 1.052 460 D CA -0.420 53.588 54.000 0.014 0.000 0.834 460 D CB 2.407 43.287 40.800 0.133 0.000 1.194 460 D HN 0.267 nan 8.370 nan 0.000 0.481 461 L N 0.655 121.710 121.223 -0.281 0.000 2.362 461 L HA 0.189 4.528 4.340 -0.002 0.000 0.204 461 L C 0.284 177.065 176.870 -0.148 0.000 1.060 461 L CA 0.476 55.137 54.840 -0.298 0.000 0.827 461 L CB 0.547 42.148 42.059 -0.765 0.000 1.027 461 L HN 0.119 nan 8.230 nan 0.000 0.474 462 V N -0.513 119.270 119.914 -0.218 0.000 2.462 462 V HA 0.377 4.495 4.120 -0.002 0.000 0.288 462 V C -0.782 175.230 176.094 -0.138 0.000 1.020 462 V CA -0.304 61.941 62.300 -0.092 0.000 0.857 462 V CB 1.529 33.350 31.823 -0.003 0.000 1.013 462 V HN 0.110 nan 8.190 nan 0.000 0.431 463 S N 4.094 119.769 115.700 -0.042 0.000 2.387 463 S HA 0.258 4.727 4.470 -0.002 0.000 0.211 463 S C -0.607 173.986 174.600 -0.012 0.000 1.055 463 S CA -0.451 57.753 58.200 0.007 0.000 1.133 463 S CB 0.907 64.215 63.200 0.180 0.000 1.235 463 S HN 0.802 nan 8.310 nan 0.000 0.425 464 Q N 2.929 122.696 119.800 -0.055 0.000 2.534 464 Q HA 0.235 4.573 4.340 -0.002 0.000 0.223 464 Q C 0.582 176.551 176.000 -0.051 0.000 1.239 464 Q CA 0.075 55.856 55.803 -0.038 0.000 0.936 464 Q CB 0.281 28.999 28.738 -0.034 0.000 1.457 464 Q HN 0.708 nan 8.270 nan 0.000 0.547 465 E N 1.397 121.585 120.200 -0.020 0.000 2.340 465 E HA -0.110 4.239 4.350 -0.002 0.000 0.194 465 E C 0.991 177.596 176.600 0.008 0.000 0.996 465 E CA 0.278 56.674 56.400 -0.006 0.000 0.869 465 E CB 0.441 30.153 29.700 0.019 0.000 0.835 465 E HN 0.612 nan 8.360 nan 0.000 0.493 466 E N 1.314 121.519 120.200 0.008 0.000 2.515 466 E HA -0.111 4.238 4.350 -0.002 0.000 0.201 466 E C 0.214 176.820 176.600 0.009 0.000 1.071 466 E CA 0.508 56.914 56.400 0.010 0.000 0.880 466 E CB -0.172 29.534 29.700 0.010 0.000 0.828 466 E HN 0.028 nan 8.360 nan 0.000 0.540 467 N N 0.396 119.100 118.700 0.007 0.000 2.354 467 N HA 0.194 4.933 4.740 -0.002 0.000 0.287 467 N C 0.511 176.031 175.510 0.018 0.000 1.016 467 N CA 0.026 53.082 53.050 0.009 0.000 0.871 467 N CB 1.728 40.219 38.487 0.006 0.000 1.299 467 N HN 0.038 nan 8.380 nan 0.000 0.482 468 G N 1.549 110.364 108.800 0.024 0.000 2.708 468 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.210 468 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.210 468 G C 0.729 175.663 174.900 0.056 0.000 1.141 468 G CA 0.476 45.599 45.100 0.038 0.000 0.788 468 G HN 0.538 nan 8.290 nan 0.000 0.531 469 Q N 0.055 119.883 119.800 0.047 0.000 2.247 469 Q HA 0.110 4.449 4.340 -0.002 0.000 0.205 469 Q C 0.775 176.824 176.000 0.081 0.000 0.896 469 Q CA -0.198 55.642 55.803 0.062 0.000 0.950 469 Q CB 0.129 28.890 28.738 0.040 0.000 1.054 469 Q HN 0.710 nan 8.270 nan 0.000 0.482 470 Q N 0.857 120.697 119.800 0.066 0.000 2.263 470 Q HA -0.092 4.247 4.340 -0.002 0.000 0.289 470 Q C 0.455 176.542 176.000 0.146 0.000 1.061 470 Q CA 0.640 56.432 55.803 -0.018 0.000 0.927 470 Q CB 0.609 29.191 28.738 -0.261 0.000 1.154 470 Q HN 0.244 nan 8.270 nan 0.000 0.378 471 Q N 2.900 122.769 119.800 0.115 0.000 2.394 471 Q HA 0.091 4.429 4.340 -0.002 0.000 0.218 471 Q C -0.356 175.835 176.000 0.318 0.000 0.907 471 Q CA 0.572 56.536 55.803 0.270 0.000 0.919 471 Q CB 0.624 29.470 28.738 0.181 0.000 1.051 471 Q HN 0.584 nan 8.270 nan 0.000 0.538 472 K N -0.928 119.521 120.400 0.081 0.000 2.482 472 K HA 0.456 4.774 4.320 -0.002 0.000 0.257 472 K C -1.764 174.829 176.600 -0.012 0.000 0.969 472 K CA -0.964 55.413 56.287 0.151 0.000 0.842 472 K CB 1.873 34.442 32.500 0.114 0.000 1.359 472 K HN -0.120 nan 8.250 nan 0.000 0.441 473 Y N 1.780 122.127 120.300 0.079 0.000 2.421 473 Y HA 0.489 5.038 4.550 -0.001 0.000 0.339 473 Y C -1.992 173.971 175.900 0.104 0.000 0.996 473 Y CA -0.913 57.212 58.100 0.041 0.000 1.046 473 Y CB 1.654 40.223 38.460 0.182 0.000 1.226 473 Y HN 0.563 nan 8.280 nan 0.000 0.445 474 L N 6.934 127.687 121.223 -0.783 0.000 2.376 474 L HA 0.888 5.227 4.340 -0.002 0.000 0.275 474 L C -0.003 176.259 176.870 -1.014 0.000 0.987 474 L CA -0.632 53.841 54.840 -0.611 0.000 0.828 474 L CB 1.651 43.544 42.059 -0.276 0.000 1.249 474 L HN 0.914 nan 8.230 nan 0.000 0.409 475 G N 2.190 110.565 108.800 -0.708 0.000 2.706 475 G HA2 0.674 4.633 3.960 -0.002 0.000 0.307 475 G HA3 0.674 4.633 3.960 -0.002 0.000 0.307 475 G C -1.738 173.046 174.900 -0.194 0.000 1.307 475 G CA -0.414 44.439 45.100 -0.412 0.000 0.790 475 G HN 0.197 nan 8.290 nan 0.000 0.503 476 V N 0.027 119.900 119.914 -0.068 0.000 2.540 476 V HA 0.614 4.733 4.120 -0.002 0.000 0.302 476 V C 0.216 176.242 176.094 -0.113 0.000 1.035 476 V CA -0.666 61.585 62.300 -0.082 0.000 0.873 476 V CB 0.692 32.485 31.823 -0.050 0.000 0.992 476 V HN 1.307 nan 8.190 nan 0.000 0.428 477 C N 3.499 122.653 119.300 -0.243 0.000 3.044 477 C HA 0.990 5.449 4.460 -0.002 0.000 0.315 477 C C -0.563 174.135 174.990 -0.487 0.000 1.320 477 C CA -1.007 57.664 59.018 -0.578 0.000 1.582 477 C CB 2.002 29.055 27.740 -1.146 0.000 2.039 477 C HN 1.044 nan 8.230 nan 0.000 0.466 478 R N 1.264 121.410 120.500 -0.590 0.000 2.542 478 R HA 0.549 4.888 4.340 -0.002 0.000 0.284 478 R C -1.333 174.915 176.300 -0.086 0.000 1.167 478 R CA -0.540 55.365 56.100 -0.326 0.000 1.000 478 R CB 0.927 30.959 30.300 -0.447 0.000 1.229 478 R HN 0.946 nan 8.270 nan 0.000 0.416 479 L N 5.263 126.533 121.223 0.077 0.000 2.492 479 L HA 0.243 4.582 4.340 -0.002 0.000 0.280 479 L C -1.531 175.391 176.870 0.087 0.000 1.240 479 L CA -1.255 53.704 54.840 0.198 0.000 0.831 479 L CB 0.168 42.310 42.059 0.138 0.000 1.100 479 L HN 0.500 nan 8.230 nan 0.000 0.505 480 P HA 0.346 nan 4.420 nan 0.000 0.276 480 P C -0.133 177.182 177.300 0.025 0.000 1.252 480 P CA 0.109 63.237 63.100 0.047 0.000 0.802 480 P CB 1.344 33.073 31.700 0.049 0.000 1.035 481 G N 0.630 109.440 108.800 0.016 0.000 2.661 481 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.685 481 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.685 481 G C -2.984 171.920 174.900 0.007 0.000 1.298 481 G CA -0.683 44.424 45.100 0.012 0.000 0.855 481 G HN 0.673 nan 8.290 nan 0.000 0.560 482 P HA 0.497 nan 4.420 nan 0.000 0.276 482 P C 1.004 178.309 177.300 0.008 0.000 1.252 482 P CA 1.235 64.340 63.100 0.008 0.000 0.802 482 P CB 0.912 32.618 31.700 0.010 0.000 1.035 483 G N 0.546 109.352 108.800 0.010 0.000 2.168 483 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.257 483 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.257 483 G C 0.211 175.116 174.900 0.008 0.000 0.997 483 G CA -0.173 44.935 45.100 0.012 0.000 0.708 483 G HN 0.601 nan 8.290 nan 0.000 0.520 484 R N -0.014 120.483 120.500 -0.005 0.000 2.368 484 R HA 0.573 4.912 4.340 -0.002 0.000 0.302 484 R C 0.448 176.721 176.300 -0.045 0.000 1.002 484 R CA -0.554 55.532 56.100 -0.023 0.000 0.929 484 R CB 0.871 31.148 30.300 -0.039 0.000 1.073 484 R HN 0.221 nan 8.270 nan 0.000 0.464 485 R N 1.280 121.760 120.500 -0.033 0.000 2.720 485 R HA 0.333 4.672 4.340 -0.002 0.000 0.272 485 R C -0.269 175.988 176.300 -0.072 0.000 0.991 485 R CA -1.084 55.012 56.100 -0.006 0.000 1.010 485 R CB 0.518 30.851 30.300 0.056 0.000 1.141 485 R HN 0.557 nan 8.270 nan 0.000 0.494 486 H N 1.281 120.340 119.070 -0.019 0.000 2.803 486 H HA 0.221 4.776 4.556 -0.001 0.000 0.330 486 H C 0.160 175.457 175.328 -0.052 0.000 1.057 486 H CA 0.501 56.487 56.048 -0.103 0.000 1.458 486 H CB 0.571 30.161 29.762 -0.285 0.000 1.470 486 H HN -0.055 nan 8.280 nan 0.000 0.560 487 R N 2.573 123.068 120.500 -0.008 0.000 2.740 487 R HA 0.402 4.740 4.340 -0.002 0.000 0.282 487 R C -0.174 176.048 176.300 -0.130 0.000 0.969 487 R CA -0.988 55.086 56.100 -0.043 0.000 0.918 487 R CB 1.599 31.868 30.300 -0.051 0.000 1.175 487 R HN 0.661 nan 8.270 nan 0.000 0.464 488 R N 1.268 121.627 120.500 -0.235 0.000 2.389 488 R HA 0.281 4.620 4.340 -0.002 0.000 0.295 488 R C -0.274 175.918 176.300 -0.181 0.000 1.075 488 R CA -0.505 55.384 56.100 -0.353 0.000 1.005 488 R CB 0.481 30.462 30.300 -0.532 0.000 0.987 488 R HN 0.203 nan 8.270 nan 0.000 0.452 489 L N 3.030 124.177 121.223 -0.126 0.000 2.356 489 L HA 0.412 4.751 4.340 -0.002 0.000 0.277 489 L C -1.493 175.423 176.870 0.076 0.000 0.996 489 L CA -0.433 54.417 54.840 0.018 0.000 0.822 489 L CB 1.884 44.011 42.059 0.113 0.000 1.256 489 L HN 0.485 nan 8.230 nan 0.000 0.413 490 D N 6.474 126.957 120.400 0.138 0.000 2.492 490 D HA 0.524 5.162 4.640 -0.002 0.000 0.248 490 D C -0.607 175.953 176.300 0.433 0.000 1.101 490 D CA 0.250 54.403 54.000 0.256 0.000 0.840 490 D CB 2.102 43.061 40.800 0.264 0.000 1.209 490 D HN 0.435 nan 8.370 nan 0.000 0.524 491 I N 2.769 123.633 120.570 0.491 0.000 2.465 491 I HA 0.457 4.625 4.170 -0.002 0.000 0.291 491 I C 0.014 176.404 176.117 0.455 0.000 1.014 491 I CA -1.039 60.550 61.300 0.480 0.000 1.093 491 I CB 1.829 40.106 38.000 0.461 0.000 1.267 491 I HN 0.241 nan 8.210 nan 0.000 0.431 492 I N 3.847 124.584 120.570 0.278 0.000 2.608 492 I HA 0.703 4.872 4.170 -0.002 0.000 0.295 492 I C -1.183 175.022 176.117 0.146 0.000 1.049 492 I CA -0.923 60.486 61.300 0.182 0.000 1.063 492 I CB 2.137 40.026 38.000 -0.184 0.000 1.248 492 I HN 0.141 nan 8.210 nan 0.000 0.424 493 V N 6.184 126.216 119.914 0.195 0.000 2.409 493 V HA 0.592 4.711 4.120 -0.002 0.000 0.291 493 V C 0.078 176.288 176.094 0.193 0.000 1.020 493 V CA -0.521 61.837 62.300 0.097 0.000 0.848 493 V CB 1.622 33.392 31.823 -0.087 0.000 0.990 493 V HN 0.695 nan 8.190 nan 0.000 0.430 494 V N 3.698 123.695 119.914 0.138 0.000 2.914 494 V HA 0.802 4.921 4.120 -0.002 0.000 0.314 494 V C -2.732 173.278 176.094 -0.140 0.000 1.084 494 V CA -2.702 59.662 62.300 0.107 0.000 0.963 494 V CB 2.418 34.306 31.823 0.108 0.000 1.025 494 V HN 0.643 nan 8.190 nan 0.000 0.432 495 P HA 0.096 nan 4.420 nan 0.000 0.275 495 P C -0.071 177.134 177.300 -0.159 0.000 1.227 495 P CA 0.145 62.977 63.100 -0.447 0.000 0.781 495 P CB 0.682 32.412 31.700 0.051 0.000 0.906 496 Y N 3.344 123.482 120.300 -0.271 0.000 2.241 496 Y HA -0.279 4.270 4.550 -0.002 0.000 0.286 496 Y C 2.508 178.437 175.900 0.047 0.000 1.166 496 Y CA 2.650 60.695 58.100 -0.092 0.000 1.203 496 Y CB -0.723 37.691 38.460 -0.078 0.000 0.977 496 Y HN 0.415 nan 8.280 nan 0.000 0.529 497 S N -0.855 114.881 115.700 0.060 0.000 2.474 497 S HA -0.149 4.319 4.470 -0.002 0.000 0.235 497 S C 1.327 175.937 174.600 0.016 0.000 0.997 497 S CA 1.372 59.592 58.200 0.033 0.000 0.949 497 S CB -0.357 62.887 63.200 0.073 0.000 0.766 497 S HN 0.676 nan 8.310 nan 0.000 0.517 498 E N -0.289 119.933 120.200 0.038 0.000 2.481 498 E HA 0.204 4.553 4.350 -0.002 0.000 0.198 498 E C 0.881 177.523 176.600 0.070 0.000 1.027 498 E CA -0.370 56.068 56.400 0.062 0.000 0.900 498 E CB -0.133 29.636 29.700 0.114 0.000 0.993 498 E HN 0.483 nan 8.360 nan 0.000 0.482 499 F N 2.904 122.759 119.950 -0.158 0.000 2.043 499 F HA -0.331 4.194 4.527 -0.002 0.000 0.297 499 F C 2.258 178.017 175.800 -0.069 0.000 1.118 499 F CA 1.902 59.804 58.000 -0.163 0.000 1.202 499 F CB -0.658 38.100 39.000 -0.403 0.000 0.965 499 F HN 0.035 nan 8.300 nan 0.000 0.482 500 A N -0.409 122.264 122.820 -0.244 0.000 1.851 500 A HA -0.270 4.049 4.320 -0.002 0.000 0.216 500 A C 2.474 179.975 177.584 -0.138 0.000 1.195 500 A CA 2.119 53.993 52.037 -0.271 0.000 0.622 500 A CB -1.686 17.255 19.000 -0.099 0.000 0.831 500 A HN 0.596 nan 8.150 nan 0.000 0.444 501 C N -1.071 118.199 119.300 -0.050 0.000 2.413 501 C HA 0.017 4.476 4.460 -0.002 0.000 0.277 501 C C 3.327 178.336 174.990 0.031 0.000 1.265 501 C CA 0.819 59.836 59.018 -0.002 0.000 1.752 501 C CB -1.486 26.255 27.740 0.001 0.000 1.998 501 C HN 0.699 nan 8.230 nan 0.000 0.489 502 A N -0.015 122.813 122.820 0.014 0.000 1.873 502 A HA -0.126 4.193 4.320 -0.002 0.000 0.215 502 A C 2.036 179.704 177.584 0.139 0.000 1.186 502 A CA 1.661 53.747 52.037 0.081 0.000 0.616 502 A CB -0.658 18.388 19.000 0.077 0.000 0.823 502 A HN 0.490 nan 8.150 nan 0.000 0.442 503 L N -0.754 120.452 121.223 -0.029 0.000 2.017 503 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 503 L C 2.273 179.184 176.870 0.067 0.000 1.073 503 L CA 2.033 56.851 54.840 -0.037 0.000 0.745 503 L CB -0.592 41.258 42.059 -0.350 0.000 0.894 503 L HN 0.365 nan 8.230 nan 0.000 0.432 504 L N -1.295 119.973 121.223 0.075 0.000 2.017 504 L HA -0.244 4.094 4.340 -0.002 0.000 0.208 504 L C 2.437 179.426 176.870 0.198 0.000 1.073 504 L CA 2.192 57.123 54.840 0.153 0.000 0.745 504 L CB -1.051 41.093 42.059 0.142 0.000 0.894 504 L HN 0.526 nan 8.230 nan 0.000 0.432 505 Y N -0.831 119.525 120.300 0.095 0.000 2.070 505 Y HA -0.325 4.223 4.550 -0.003 0.000 0.280 505 Y C 2.283 178.321 175.900 0.229 0.000 1.148 505 Y CA 2.016 60.185 58.100 0.116 0.000 1.125 505 Y CB -1.042 37.440 38.460 0.036 0.000 0.975 505 Y HN 0.207 nan 8.280 nan 0.000 0.492 506 F N 1.065 120.761 119.950 -0.422 0.000 2.333 506 F HA -0.134 4.391 4.527 -0.003 0.000 0.300 506 F C 2.309 177.958 175.800 -0.252 0.000 1.083 506 F CA 1.769 59.470 58.000 -0.498 0.000 1.395 506 F CB -0.951 37.966 39.000 -0.139 0.000 1.056 506 F HN 0.148 nan 8.300 nan 0.000 0.529 507 T N -0.570 113.978 114.554 -0.009 0.000 2.942 507 T HA 0.248 4.596 4.350 -0.002 0.000 0.265 507 T C 1.343 175.999 174.700 -0.073 0.000 1.062 507 T CA 0.831 62.901 62.100 -0.051 0.000 1.139 507 T CB -0.794 68.072 68.868 -0.004 0.000 0.883 507 T HN 0.504 nan 8.240 nan 0.000 0.468 508 G N 1.606 110.397 108.800 -0.014 0.000 2.569 508 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.259 508 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.259 508 G C 0.360 175.281 174.900 0.036 0.000 1.263 508 G CA -0.075 45.055 45.100 0.049 0.000 0.928 508 G HN 0.998 nan 8.290 nan 0.000 0.572 509 S N -0.031 115.700 115.700 0.052 0.000 2.617 509 S HA 0.609 5.078 4.470 -0.002 0.000 0.255 509 S C 1.965 176.649 174.600 0.140 0.000 1.318 509 S CA 0.853 59.103 58.200 0.083 0.000 0.978 509 S CB 1.032 64.290 63.200 0.097 0.000 0.961 509 S HN 2.349 nan 8.310 nan 0.000 0.582 510 A N 0.449 123.289 122.820 0.034 0.000 1.877 510 A HA -0.113 4.205 4.320 -0.002 0.000 0.216 510 A C 2.181 179.756 177.584 -0.016 0.000 1.186 510 A CA 1.571 53.590 52.037 -0.030 0.000 0.620 510 A CB -1.560 17.343 19.000 -0.160 0.000 0.822 510 A HN 0.952 nan 8.150 nan 0.000 0.443 511 H N -2.108 117.028 119.070 0.110 0.000 2.421 511 H HA -0.104 4.450 4.556 -0.003 0.000 0.298 511 H C 1.901 177.298 175.328 0.114 0.000 1.087 511 H CA 1.532 57.639 56.048 0.098 0.000 1.330 511 H CB -0.435 29.381 29.762 0.090 0.000 1.388 511 H HN 0.657 nan 8.280 nan 0.000 0.526 512 F N 2.179 122.200 119.950 0.119 0.000 2.113 512 F HA -0.182 4.343 4.527 -0.002 0.000 0.297 512 F C 2.069 177.894 175.800 0.042 0.000 1.103 512 F CA 0.976 59.018 58.000 0.070 0.000 1.248 512 F CB -0.046 38.984 39.000 0.051 0.000 0.999 512 F HN -0.037 nan 8.300 nan 0.000 0.475 513 N N 0.908 119.642 118.700 0.058 0.000 2.069 513 N HA -0.180 4.559 4.740 -0.002 0.000 0.191 513 N C 1.905 177.356 175.510 -0.098 0.000 1.031 513 N CA 1.655 54.679 53.050 -0.044 0.000 0.852 513 N CB -0.525 38.035 38.487 0.123 0.000 1.018 513 N HN 0.370 nan 8.380 nan 0.000 0.423 514 R N 0.439 120.927 120.500 -0.019 0.000 2.091 514 R HA 0.007 4.346 4.340 -0.002 0.000 0.238 514 R C 2.361 178.632 176.300 -0.050 0.000 1.136 514 R CA 1.456 57.555 56.100 -0.002 0.000 0.959 514 R CB -0.293 30.046 30.300 0.065 0.000 0.856 514 R HN 0.156 nan 8.270 nan 0.000 0.437 515 S N 1.006 116.657 115.700 -0.081 0.000 2.356 515 S HA -0.178 4.291 4.470 -0.002 0.000 0.223 515 S C 1.878 176.362 174.600 -0.193 0.000 1.032 515 S CA 1.398 59.531 58.200 -0.111 0.000 1.005 515 S CB -0.169 62.970 63.200 -0.101 0.000 0.867 515 S HN 0.298 nan 8.310 nan 0.000 0.449 516 M N 1.300 120.691 119.600 -0.349 0.000 2.117 516 M HA -0.108 4.370 4.480 -0.002 0.000 0.262 516 M C 2.073 178.240 176.300 -0.223 0.000 1.065 516 M CA 1.431 56.505 55.300 -0.376 0.000 1.114 516 M CB -0.053 32.176 32.600 -0.618 0.000 1.361 516 M HN 0.124 nan 8.290 nan 0.000 0.408 517 R N -0.169 120.231 120.500 -0.167 0.000 2.090 517 R HA -0.013 4.326 4.340 -0.002 0.000 0.228 517 R C 2.273 178.527 176.300 -0.076 0.000 1.110 517 R CA 1.258 57.298 56.100 -0.101 0.000 0.973 517 R CB -0.549 29.714 30.300 -0.062 0.000 0.869 517 R HN 0.470 nan 8.270 nan 0.000 0.440 518 A N 1.351 124.128 122.820 -0.072 0.000 1.972 518 A HA -0.142 4.176 4.320 -0.002 0.000 0.219 518 A C 2.058 179.605 177.584 -0.062 0.000 1.169 518 A CA 0.972 52.976 52.037 -0.055 0.000 0.635 518 A CB -0.340 18.633 19.000 -0.046 0.000 0.810 518 A HN 0.224 nan 8.150 nan 0.000 0.446 519 L N -0.225 120.949 121.223 -0.081 0.000 2.027 519 L HA 0.014 4.353 4.340 -0.002 0.000 0.206 519 L C 2.629 179.460 176.870 -0.066 0.000 1.074 519 L CA 2.180 56.976 54.840 -0.074 0.000 0.745 519 L CB -0.978 41.024 42.059 -0.094 0.000 0.898 519 L HN 0.313 nan 8.230 nan 0.000 0.433 520 A N -0.310 122.464 122.820 -0.077 0.000 1.908 520 A HA -0.305 4.014 4.320 -0.002 0.000 0.218 520 A C 2.471 180.029 177.584 -0.044 0.000 1.181 520 A CA 2.152 54.152 52.037 -0.061 0.000 0.627 520 A CB -0.729 18.230 19.000 -0.068 0.000 0.818 520 A HN 0.550 nan 8.150 nan 0.000 0.445 521 K N -0.299 120.075 120.400 -0.043 0.000 2.103 521 K HA -0.176 4.143 4.320 -0.002 0.000 0.207 521 K C 2.073 178.654 176.600 -0.032 0.000 1.048 521 K CA 2.058 58.325 56.287 -0.034 0.000 0.930 521 K CB -0.400 32.081 32.500 -0.033 0.000 0.716 521 K HN 0.642 nan 8.250 nan 0.000 0.444 522 T N -1.261 113.271 114.554 -0.036 0.000 2.881 522 T HA -0.081 4.268 4.350 -0.002 0.000 0.270 522 T C 1.265 175.949 174.700 -0.026 0.000 1.068 522 T CA 1.071 63.151 62.100 -0.032 0.000 1.131 522 T CB -0.108 68.740 68.868 -0.034 0.000 0.871 522 T HN 0.246 nan 8.240 nan 0.000 0.479 523 K N 0.952 121.336 120.400 -0.026 0.000 2.446 523 K HA 0.413 4.732 4.320 -0.002 0.000 0.203 523 K C 1.262 177.852 176.600 -0.017 0.000 1.027 523 K CA 0.159 56.434 56.287 -0.020 0.000 1.166 523 K CB 0.102 32.590 32.500 -0.019 0.000 0.869 523 K HN 0.453 nan 8.250 nan 0.000 0.504 524 G N 1.769 110.558 108.800 -0.018 0.000 2.198 524 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.260 524 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.260 524 G C 0.052 174.945 174.900 -0.013 0.000 1.025 524 G CA 0.664 45.756 45.100 -0.014 0.000 0.769 524 G HN 0.234 nan 8.290 nan 0.000 0.507 525 M N -0.579 119.010 119.600 -0.017 0.000 2.826 525 M HA 0.741 5.219 4.480 -0.002 0.000 0.288 525 M C 0.380 176.667 176.300 -0.020 0.000 1.141 525 M CA -0.326 54.964 55.300 -0.017 0.000 0.816 525 M CB 2.357 34.944 32.600 -0.021 0.000 1.704 525 M HN 0.673 nan 8.290 nan 0.000 0.497 526 S N 0.794 116.482 115.700 -0.020 0.000 2.543 526 S HA 0.710 5.179 4.470 -0.002 0.000 0.273 526 S C -1.763 172.823 174.600 -0.025 0.000 1.152 526 S CA -0.916 57.271 58.200 -0.022 0.000 0.910 526 S CB 1.639 64.833 63.200 -0.011 0.000 1.105 526 S HN 0.629 nan 8.310 nan 0.000 0.465 527 L N 2.872 124.073 121.223 -0.036 0.000 2.362 527 L HA 0.924 5.263 4.340 -0.002 0.000 0.275 527 L C -0.308 176.539 176.870 -0.038 0.000 0.998 527 L CA 0.329 55.144 54.840 -0.041 0.000 0.820 527 L CB 1.946 43.964 42.059 -0.070 0.000 1.270 527 L HN 1.183 nan 8.230 nan 0.000 0.415 528 S N 2.314 117.991 115.700 -0.038 0.000 2.720 528 S HA 0.473 4.942 4.470 -0.002 0.000 0.287 528 S C 0.362 174.883 174.600 -0.133 0.000 1.168 528 S CA -0.207 57.945 58.200 -0.081 0.000 0.832 528 S CB 1.172 64.346 63.200 -0.042 0.000 1.166 528 S HN 0.687 nan 8.310 nan 0.000 0.493 529 E N 0.399 120.398 120.200 -0.334 0.000 2.409 529 E HA -0.167 4.182 4.350 -0.002 0.000 0.198 529 E C 0.806 177.211 176.600 -0.324 0.000 1.024 529 E CA 1.121 57.274 56.400 -0.411 0.000 0.861 529 E CB -0.485 28.655 29.700 -0.934 0.000 0.788 529 E HN 0.744 nan 8.360 nan 0.000 0.521 530 H N 0.941 119.957 119.070 -0.091 0.000 2.451 530 H HA 0.476 5.030 4.556 -0.002 0.000 0.294 530 H C 1.049 176.362 175.328 -0.025 0.000 1.028 530 H CA 1.075 57.095 56.048 -0.046 0.000 1.349 530 H CB 0.745 30.481 29.762 -0.042 0.000 1.444 530 H HN 0.287 nan 8.280 nan 0.000 0.538 531 A N 0.280 123.152 122.820 0.087 0.000 2.544 531 A HA 0.407 4.726 4.320 -0.002 0.000 0.291 531 A C -2.007 175.587 177.584 0.018 0.000 1.055 531 A CA -0.687 51.378 52.037 0.047 0.000 0.651 531 A CB 0.710 19.742 19.000 0.054 0.000 1.296 531 A HN 0.074 nan 8.150 nan 0.000 0.431 532 L N 1.052 122.281 121.223 0.009 0.000 2.298 532 L HA 0.770 5.109 4.340 -0.002 0.000 0.284 532 L C -0.365 176.506 176.870 0.002 0.000 1.013 532 L CA 0.259 55.096 54.840 -0.004 0.000 0.824 532 L CB 1.387 43.439 42.059 -0.011 0.000 1.221 532 L HN 0.618 nan 8.230 nan 0.000 0.418 533 S N 2.442 118.141 115.700 -0.001 0.000 2.578 533 S HA 0.742 5.211 4.470 -0.002 0.000 0.301 533 S C -0.340 174.258 174.600 -0.003 0.000 1.091 533 S CA -0.522 57.679 58.200 0.001 0.000 1.032 533 S CB 1.825 65.026 63.200 0.003 0.000 1.064 533 S HN 0.752 nan 8.310 nan 0.000 0.508 534 T N 0.021 114.575 114.554 0.000 0.000 2.926 534 T HA 0.590 4.939 4.350 -0.002 0.000 0.289 534 T C 0.119 174.819 174.700 -0.001 0.000 1.054 534 T CA 0.269 62.369 62.100 -0.001 0.000 1.015 534 T CB 0.859 69.728 68.868 0.002 0.000 1.167 534 T HN 1.531 nan 8.240 nan 0.000 0.526 535 A N 1.165 123.984 122.820 -0.002 0.000 2.832 535 A HA -0.099 4.220 4.320 -0.002 0.000 0.280 535 A C 0.427 178.010 177.584 -0.002 0.000 1.464 535 A CA 0.774 52.810 52.037 -0.001 0.000 0.804 535 A CB -2.632 16.368 19.000 0.001 0.000 1.020 535 A HN 0.930 nan 8.150 nan 0.000 0.563 536 V N 0.053 119.965 119.914 -0.003 0.000 2.637 536 V HA 0.291 4.410 4.120 -0.002 0.000 0.296 536 V C 0.852 176.944 176.094 -0.003 0.000 1.046 536 V CA 0.341 62.639 62.300 -0.003 0.000 1.066 536 V CB 1.607 33.428 31.823 -0.004 0.000 0.968 536 V HN 0.523 nan 8.190 nan 0.000 0.483 537 V N 7.145 127.058 119.914 -0.001 0.000 2.350 537 V HA 0.477 4.596 4.120 -0.002 0.000 0.276 537 V C 0.287 176.382 176.094 0.002 0.000 1.028 537 V CA -0.552 61.748 62.300 0.000 0.000 0.860 537 V CB 0.940 32.764 31.823 0.001 0.000 0.990 537 V HN 0.810 nan 8.190 nan 0.000 0.453 538 R N 3.079 123.581 120.500 0.003 0.000 2.778 538 R HA 0.499 4.838 4.340 -0.002 0.000 0.277 538 R C -0.311 175.998 176.300 0.015 0.000 0.977 538 R CA -0.833 55.272 56.100 0.008 0.000 0.950 538 R CB 1.914 32.217 30.300 0.004 0.000 1.165 538 R HN 0.876 nan 8.270 nan 0.000 0.474 539 N N -0.889 117.828 118.700 0.029 0.000 2.431 539 N HA 0.091 4.830 4.740 -0.002 0.000 0.289 539 N C 0.529 176.077 175.510 0.064 0.000 1.277 539 N CA -0.458 52.621 53.050 0.048 0.000 0.972 539 N CB -0.021 38.502 38.487 0.060 0.000 1.143 539 N HN 0.307 nan 8.380 nan 0.000 0.578 540 T N -1.133 113.481 114.554 0.100 0.000 2.803 540 T HA -0.152 4.197 4.350 -0.002 0.000 0.269 540 T C 0.473 175.152 174.700 -0.034 0.000 1.052 540 T CA 1.691 63.816 62.100 0.042 0.000 1.136 540 T CB -0.587 68.310 68.868 0.049 0.000 0.864 540 T HN 0.522 nan 8.240 nan 0.000 0.467 541 H N -0.040 119.015 119.070 -0.025 0.000 2.538 541 H HA 0.438 4.992 4.556 -0.002 0.000 0.286 541 H C 1.622 176.931 175.328 -0.032 0.000 1.035 541 H CA -0.206 55.824 56.048 -0.031 0.000 1.169 541 H CB -0.485 29.262 29.762 -0.025 0.000 1.417 541 H HN 0.405 nan 8.280 nan 0.000 0.567 542 G N -0.321 108.513 108.800 0.056 0.000 2.168 542 G HA2 -0.327 3.631 3.960 -0.002 0.000 0.257 542 G HA3 -0.327 3.631 3.960 -0.002 0.000 0.257 542 G C 0.698 175.615 174.900 0.029 0.000 0.997 542 G CA 0.163 45.276 45.100 0.021 0.000 0.708 542 G HN 0.817 nan 8.290 nan 0.000 0.520 543 C N 0.657 119.985 119.300 0.046 0.000 2.527 543 C HA 0.768 5.227 4.460 -0.002 0.000 0.396 543 C C 1.059 176.059 174.990 0.017 0.000 1.289 543 C CA -0.108 58.928 59.018 0.028 0.000 2.047 543 C CB 0.334 28.088 27.740 0.023 0.000 2.568 543 C HN 0.578 nan 8.230 nan 0.000 0.573 544 K N 3.305 123.711 120.400 0.010 0.000 2.351 544 K HA 0.409 4.728 4.320 -0.002 0.000 0.287 544 K C 0.609 177.211 176.600 0.004 0.000 1.068 544 K CA 0.547 56.837 56.287 0.006 0.000 0.998 544 K CB 0.113 32.616 32.500 0.004 0.000 0.968 544 K HN 0.939 nan 8.250 nan 0.000 0.464 545 V N 2.357 122.273 119.914 0.004 0.000 3.380 545 V HA 0.320 4.438 4.120 -0.002 0.000 0.307 545 V C 0.500 176.595 176.094 0.001 0.000 1.434 545 V CA 0.519 62.821 62.300 0.002 0.000 1.075 545 V CB 0.957 32.782 31.823 0.003 0.000 0.954 545 V HN 0.687 nan 8.190 nan 0.000 0.444 546 G N 0.231 109.031 108.800 0.001 0.000 2.668 546 G HA2 0.543 4.502 3.960 -0.002 0.000 0.284 546 G HA3 0.543 4.502 3.960 -0.002 0.000 0.284 546 G C -1.801 173.099 174.900 -0.001 0.000 1.456 546 G CA -0.233 44.867 45.100 -0.000 0.000 1.214 546 G HN -0.048 nan 8.290 nan 0.000 0.568 547 P HA -0.032 nan 4.420 nan 0.000 0.218 547 P C 1.453 178.753 177.300 -0.000 0.000 1.148 547 P CA 1.717 64.816 63.100 -0.001 0.000 0.822 547 P CB 0.382 32.081 31.700 -0.003 0.000 0.784 548 G N 1.315 110.115 108.800 0.000 0.000 2.569 548 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.259 548 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.259 548 G C -0.516 174.386 174.900 0.002 0.000 1.263 548 G CA 0.198 45.298 45.100 0.001 0.000 0.928 548 G HN 0.687 nan 8.290 nan 0.000 0.572 549 R N -1.404 119.098 120.500 0.003 0.000 2.686 549 R HA 0.681 5.020 4.340 -0.002 0.000 0.283 549 R C -0.603 175.701 176.300 0.008 0.000 0.978 549 R CA -1.006 55.097 56.100 0.006 0.000 0.897 549 R CB 1.933 32.237 30.300 0.007 0.000 1.192 549 R HN 0.568 nan 8.270 nan 0.000 0.457 550 V N 3.855 123.775 119.914 0.010 0.000 2.655 550 V HA 0.110 4.229 4.120 -0.002 0.000 0.300 550 V C 0.606 176.709 176.094 0.015 0.000 1.044 550 V CA -0.073 62.236 62.300 0.014 0.000 1.095 550 V CB 0.605 32.439 31.823 0.017 0.000 0.952 550 V HN 0.528 nan 8.190 nan 0.000 0.485 551 L N 6.151 127.383 121.223 0.015 0.000 2.360 551 L HA 0.448 4.787 4.340 -0.002 0.000 0.271 551 L C -2.252 174.631 176.870 0.022 0.000 1.057 551 L CA -1.845 53.005 54.840 0.017 0.000 0.803 551 L CB 1.477 43.545 42.059 0.015 0.000 1.207 551 L HN 0.442 nan 8.230 nan 0.000 0.445 552 P HA 0.079 nan 4.420 nan 0.000 0.270 552 P C -0.718 176.599 177.300 0.029 0.000 1.242 552 P CA -0.102 63.015 63.100 0.029 0.000 0.768 552 P CB 0.405 32.124 31.700 0.030 0.000 0.820 553 T N 0.754 115.324 114.554 0.027 0.000 3.241 553 T HA 0.366 4.714 4.350 -0.002 0.000 0.387 553 T C -2.249 172.462 174.700 0.018 0.000 1.451 553 T CA -2.068 60.047 62.100 0.026 0.000 1.363 553 T CB 0.895 69.776 68.868 0.022 0.000 1.074 553 T HN 0.018 nan 8.240 nan 0.000 0.598 554 P HA 0.041 nan 4.420 nan 0.000 0.219 554 P C 0.724 178.039 177.300 0.025 0.000 1.150 554 P CA 1.031 64.148 63.100 0.028 0.000 0.814 554 P CB 0.192 31.921 31.700 0.048 0.000 0.787 555 T N -5.396 109.171 114.554 0.022 0.000 2.864 555 T HA 0.317 4.666 4.350 -0.002 0.000 0.299 555 T C 0.762 175.491 174.700 0.048 0.000 1.166 555 T CA -0.817 61.290 62.100 0.012 0.000 1.007 555 T CB 1.746 70.615 68.868 0.001 0.000 1.219 555 T HN -0.155 nan 8.240 nan 0.000 0.506 556 E N 0.473 120.720 120.200 0.077 0.000 2.097 556 E HA -0.188 4.161 4.350 -0.002 0.000 0.196 556 E C 1.810 178.656 176.600 0.410 0.000 1.000 556 E CA 1.371 57.927 56.400 0.260 0.000 0.804 556 E CB -0.118 29.810 29.700 0.380 0.000 0.740 556 E HN 0.611 nan 8.360 nan 0.000 0.454 557 K N 0.668 121.174 120.400 0.176 0.000 2.113 557 K HA -0.182 4.137 4.320 -0.002 0.000 0.208 557 K C 1.762 178.486 176.600 0.208 0.000 1.047 557 K CA 1.408 57.766 56.287 0.118 0.000 0.928 557 K CB -0.043 32.330 32.500 -0.212 0.000 0.716 557 K HN 0.160 nan 8.250 nan 0.000 0.446 558 D N 0.404 120.884 120.400 0.133 0.000 2.144 558 D HA -0.133 4.506 4.640 -0.002 0.000 0.199 558 D C 1.988 178.368 176.300 0.133 0.000 0.984 558 D CA 1.083 55.147 54.000 0.108 0.000 0.834 558 D CB -0.055 40.784 40.800 0.065 0.000 0.955 558 D HN -0.022 nan 8.370 nan 0.000 0.465 559 V N 0.930 120.937 119.914 0.154 0.000 2.261 559 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 559 V C 2.242 178.377 176.094 0.068 0.000 1.047 559 V CA 1.428 63.771 62.300 0.071 0.000 1.015 559 V CB -0.682 31.144 31.823 0.006 0.000 0.642 559 V HN 0.049 nan 8.190 nan 0.000 0.446 560 F N 0.277 120.295 119.950 0.113 0.000 2.095 560 F HA -0.172 4.354 4.527 -0.002 0.000 0.298 560 F C 2.648 178.498 175.800 0.083 0.000 1.104 560 F CA 2.215 60.285 58.000 0.117 0.000 1.232 560 F CB -0.557 38.561 39.000 0.197 0.000 0.987 560 F HN -0.033 nan 8.300 nan 0.000 0.475 561 R N 0.777 121.448 120.500 0.284 0.000 2.080 561 R HA -0.190 4.149 4.340 -0.002 0.000 0.236 561 R C 2.163 178.525 176.300 0.103 0.000 1.137 561 R CA 1.708 57.905 56.100 0.162 0.000 0.943 561 R CB -0.702 29.670 30.300 0.119 0.000 0.846 561 R HN 0.303 nan 8.270 nan 0.000 0.431 562 L N 0.647 121.919 121.223 0.082 0.000 2.261 562 L HA -0.157 4.182 4.340 -0.002 0.000 0.216 562 L C 1.918 178.806 176.870 0.029 0.000 1.114 562 L CA 0.873 55.740 54.840 0.045 0.000 0.777 562 L CB -0.104 41.974 42.059 0.033 0.000 0.910 562 L HN 0.306 nan 8.230 nan 0.000 0.440 563 L N -0.700 120.541 121.223 0.030 0.000 2.607 563 L HA 0.217 4.556 4.340 -0.002 0.000 0.228 563 L C 1.204 178.091 176.870 0.029 0.000 1.123 563 L CA 0.223 55.065 54.840 0.003 0.000 0.890 563 L CB -0.155 41.875 42.059 -0.049 0.000 1.103 563 L HN 0.381 nan 8.230 nan 0.000 0.468 564 G N 1.264 110.100 108.800 0.059 0.000 2.272 564 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.280 564 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.280 564 G C -0.254 174.699 174.900 0.089 0.000 1.067 564 G CA 0.038 45.176 45.100 0.065 0.000 0.902 564 G HN 0.245 nan 8.290 nan 0.000 0.500 565 L N 0.369 121.680 121.223 0.148 0.000 2.370 565 L HA 0.608 4.947 4.340 -0.002 0.000 0.266 565 L C -1.884 175.142 176.870 0.260 0.000 1.002 565 L CA -2.492 52.473 54.840 0.208 0.000 0.818 565 L CB 2.618 44.838 42.059 0.268 0.000 1.325 565 L HN -0.020 nan 8.230 nan 0.000 0.418 566 P HA 0.048 nan 4.420 nan 0.000 0.279 566 P C -0.908 176.421 177.300 0.049 0.000 1.239 566 P CA -0.243 62.930 63.100 0.121 0.000 0.789 566 P CB 0.682 32.425 31.700 0.073 0.000 0.933 567 Y N 3.829 123.997 120.300 -0.220 0.000 2.709 567 Y HA 0.007 4.556 4.550 -0.002 0.000 0.348 567 Y C 0.604 176.140 175.900 -0.606 0.000 1.267 567 Y CA 0.579 58.266 58.100 -0.689 0.000 1.486 567 Y CB 0.616 38.812 38.460 -0.439 0.000 1.356 567 Y HN 0.331 nan 8.280 nan 0.000 0.639 568 R N 3.865 123.202 120.500 -1.938 0.000 2.574 568 R HA 0.203 4.542 4.340 -0.002 0.000 0.288 568 R C -1.085 174.458 176.300 -1.262 0.000 1.004 568 R CA -1.081 54.360 56.100 -1.099 0.000 0.895 568 R CB 1.725 31.724 30.300 -0.501 0.000 1.191 568 R HN 0.640 nan 8.270 nan 0.000 0.444 569 E N 2.650 122.475 120.200 -0.626 0.000 2.390 569 E HA 0.068 4.416 4.350 -0.002 0.000 0.261 569 E C -1.705 174.716 176.600 -0.299 0.000 1.076 569 E CA -1.885 54.315 56.400 -0.334 0.000 0.905 569 E CB 0.679 30.301 29.700 -0.130 0.000 0.984 569 E HN 0.271 nan 8.360 nan 0.000 0.427 570 P HA -0.251 nan 4.420 nan 0.000 0.217 570 P C 1.038 178.215 177.300 -0.205 0.000 1.158 570 P CA 2.498 65.486 63.100 -0.187 0.000 0.887 570 P CB 0.108 31.746 31.700 -0.102 0.000 0.792 571 A N -0.498 122.227 122.820 -0.158 0.000 2.084 571 A HA -0.198 4.121 4.320 -0.002 0.000 0.221 571 A C 1.720 179.217 177.584 -0.146 0.000 1.161 571 A CA 1.542 53.497 52.037 -0.136 0.000 0.653 571 A CB -0.854 18.082 19.000 -0.106 0.000 0.802 571 A HN 0.124 nan 8.150 nan 0.000 0.457 572 E N -0.582 119.505 120.200 -0.188 0.000 2.394 572 E HA 0.118 4.466 4.350 -0.002 0.000 0.191 572 E C 0.410 176.867 176.600 -0.238 0.000 1.044 572 E CA 0.056 56.354 56.400 -0.171 0.000 0.939 572 E CB 0.106 29.713 29.700 -0.156 0.000 1.089 572 E HN 0.621 nan 8.360 nan 0.000 0.456 573 R N 0.252 120.545 120.500 -0.345 0.000 2.613 573 R HA 0.150 4.489 4.340 -0.002 0.000 0.361 573 R C 0.386 176.515 176.300 -0.285 0.000 1.072 573 R CA -0.138 55.594 56.100 -0.613 0.000 1.089 573 R CB 0.610 30.231 30.300 -1.131 0.000 1.343 573 R HN -0.052 nan 8.270 nan 0.000 0.571 574 D N 0.191 120.524 120.400 -0.112 0.000 2.378 574 D HA -0.120 4.519 4.640 -0.002 0.000 0.222 574 D C 0.710 177.062 176.300 0.087 0.000 0.980 574 D CA 1.108 55.102 54.000 -0.010 0.000 0.907 574 D CB 0.263 41.059 40.800 -0.007 0.000 0.899 574 D HN 0.354 nan 8.370 nan 0.000 0.527 575 W N 0.000 121.377 121.300 0.129 0.000 2.388 575 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 575 W CA 0.000 57.471 57.345 0.210 0.000 1.226 575 W CB 0.000 29.526 29.460 0.111 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535