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 2a19_1_C DATA FIRST_RESID 257 DATA SEQUENCE HTVDKRFGMD FKEIELIGSG GFGQVFKAKH RIDGKTYVIK RVKYNNEKAE DATA SEQUENCE REVKALAKLD HVNIVHYNGC WDGFDYDPET SXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XKTKCLFIQM EFCDKGTLXX XXXXXXXXXX XXXLALELFE QITKGVDYIH DATA SEQUENCE SKKLINRDLK PSNIFLVDTK QVKIGDFGLV XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXG KEVDLYALGL ILAELLXXXX XXXXXXXXXX XXXXGIISDI DATA SEQUENCE FDKKEKTLLQ KLLSKKPEDR PNTSEILRTL TVWKK 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 257 H HA 0.000 nan 4.556 nan 0.000 0.296 257 H C 0.000 175.522 175.328 0.324 0.000 0.993 257 H CA 0.000 56.214 56.048 0.277 0.000 1.023 257 H CB 0.000 29.841 29.762 0.132 0.000 1.292 258 T N 0.664 115.376 114.554 0.264 0.000 2.900 258 T HA 0.552 4.898 4.350 -0.007 0.000 0.295 258 T C 0.024 174.763 174.700 0.066 0.000 1.044 258 T CA -0.200 62.001 62.100 0.168 0.000 0.995 258 T CB 1.463 70.338 68.868 0.013 0.000 1.072 258 T HN 0.022 nan 8.240 nan 0.000 0.473 259 V N 2.692 122.582 119.914 -0.039 0.000 3.528 259 V HA 0.238 4.354 4.120 -0.007 0.000 0.294 259 V C 0.545 176.640 176.094 0.002 0.000 1.404 259 V CA -0.086 62.149 62.300 -0.108 0.000 1.065 259 V CB 0.314 31.918 31.823 -0.366 0.000 0.904 259 V HN 0.880 nan 8.190 nan 0.000 0.435 260 D N 0.618 121.071 120.400 0.090 0.000 2.458 260 D HA 0.040 4.675 4.640 -0.007 0.000 0.243 260 D C 1.331 177.664 176.300 0.056 0.000 1.146 260 D CA 0.499 54.573 54.000 0.123 0.000 0.877 260 D CB 0.886 41.757 40.800 0.118 0.000 1.176 260 D HN 0.103 nan 8.370 nan 0.000 0.461 261 K N 2.936 123.361 120.400 0.043 0.000 2.167 261 K HA -0.099 4.217 4.320 -0.007 0.000 0.203 261 K C 1.808 178.369 176.600 -0.066 0.000 1.052 261 K CA 0.472 56.755 56.287 -0.006 0.000 0.956 261 K CB 0.148 32.651 32.500 0.005 0.000 0.735 261 K HN 0.281 nan 8.250 nan 0.000 0.451 262 R N 0.912 121.340 120.500 -0.119 0.000 2.062 262 R HA -0.106 4.230 4.340 -0.007 0.000 0.229 262 R C 2.050 178.186 176.300 -0.274 0.000 1.128 262 R CA 1.111 57.007 56.100 -0.339 0.000 0.960 262 R CB -0.695 29.171 30.300 -0.724 0.000 0.855 262 R HN 0.021 nan 8.270 nan 0.000 0.432 263 F N 0.985 120.749 119.950 -0.310 0.000 2.091 263 F HA -0.042 4.482 4.527 -0.005 0.000 0.299 263 F C 2.029 177.803 175.800 -0.042 0.000 1.103 263 F CA 1.879 59.809 58.000 -0.116 0.000 1.228 263 F CB -1.143 37.757 39.000 -0.166 0.000 0.984 263 F HN 0.231 nan 8.300 nan 0.000 0.477 264 G N -0.446 108.356 108.800 0.004 0.000 2.402 264 G HA2 -0.214 3.742 3.960 -0.007 0.000 0.216 264 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.216 264 G C 1.620 176.474 174.900 -0.077 0.000 1.162 264 G CA 0.611 45.657 45.100 -0.091 0.000 0.777 264 G HN 0.217 nan 8.290 nan 0.000 0.539 265 M N 0.758 120.302 119.600 -0.093 0.000 2.296 265 M HA 0.018 4.493 4.480 -0.007 0.000 0.265 265 M C 1.310 177.488 176.300 -0.203 0.000 1.064 265 M CA 1.110 56.327 55.300 -0.137 0.000 1.109 265 M CB -0.418 32.092 32.600 -0.150 0.000 1.396 265 M HN 0.113 nan 8.290 nan 0.000 0.430 266 D N -1.573 118.695 120.400 -0.220 0.000 2.422 266 D HA 0.169 4.804 4.640 -0.007 0.000 0.218 266 D C -0.202 175.686 176.300 -0.686 0.000 1.047 266 D CA 0.406 54.109 54.000 -0.494 0.000 0.885 266 D CB 0.451 40.910 40.800 -0.569 0.000 1.035 266 D HN 0.108 nan 8.370 nan 0.000 0.502 267 F N 0.909 120.774 119.950 -0.141 0.000 2.538 267 F HA 0.411 4.933 4.527 -0.008 0.000 0.325 267 F C 0.588 176.327 175.800 -0.102 0.000 1.066 267 F CA -1.104 56.867 58.000 -0.048 0.000 0.946 267 F CB 1.810 40.927 39.000 0.196 0.000 1.199 267 F HN -0.385 nan 8.300 nan 0.000 0.473 268 K N -0.058 120.408 120.400 0.111 0.000 2.378 268 K HA 0.474 4.789 4.320 -0.007 0.000 0.244 268 K C -0.412 176.216 176.600 0.047 0.000 1.039 268 K CA -0.828 55.471 56.287 0.021 0.000 0.863 268 K CB 1.963 34.455 32.500 -0.014 0.000 1.326 268 K HN 0.713 nan 8.250 nan 0.000 0.460 269 E N 0.702 120.905 120.200 0.005 0.000 2.416 269 E HA -0.170 4.176 4.350 -0.007 0.000 0.249 269 E C -1.126 175.499 176.600 0.041 0.000 1.124 269 E CA 0.022 56.434 56.400 0.020 0.000 0.732 269 E CB -1.039 28.678 29.700 0.028 0.000 1.286 269 E HN 0.564 nan 8.360 nan 0.000 0.394 270 I N 1.586 122.158 120.570 0.004 0.000 2.471 270 I HA 0.096 4.262 4.170 -0.007 0.000 0.286 270 I C 0.701 176.928 176.117 0.184 0.000 1.079 270 I CA 0.668 61.979 61.300 0.017 0.000 1.398 270 I CB 0.616 38.443 38.000 -0.288 0.000 1.403 270 I HN 0.135 nan 8.210 nan 0.000 0.530 271 E N 5.317 125.674 120.200 0.262 0.000 2.266 271 E HA 0.403 4.748 4.350 -0.007 0.000 0.268 271 E C -1.243 175.573 176.600 0.359 0.000 0.879 271 E CA -1.088 55.496 56.400 0.307 0.000 0.762 271 E CB 2.845 32.645 29.700 0.166 0.000 1.199 271 E HN 0.304 nan 8.360 nan 0.000 0.422 272 L N 4.535 125.897 121.223 0.233 0.000 2.313 272 L HA 0.261 4.597 4.340 -0.007 0.000 0.282 272 L C 0.256 177.103 176.870 -0.039 0.000 1.092 272 L CA 0.544 55.327 54.840 -0.096 0.000 0.831 272 L CB 0.418 42.314 42.059 -0.272 0.000 1.159 272 L HN 0.731 nan 8.230 nan 0.000 0.442 273 I N 1.287 121.810 120.570 -0.077 0.000 4.288 273 I HA 0.609 4.775 4.170 -0.007 0.000 0.331 273 I C 0.580 176.683 176.117 -0.025 0.000 1.322 273 I CA 0.060 61.360 61.300 0.000 0.000 1.149 273 I CB 0.478 38.526 38.000 0.080 0.000 1.112 273 I HN 0.591 nan 8.210 nan 0.000 0.403 274 G N 0.171 108.907 108.800 -0.107 0.000 2.720 274 G HA2 0.572 4.528 3.960 -0.007 0.000 0.295 274 G HA3 0.572 4.528 3.960 -0.007 0.000 0.295 274 G C -1.582 173.225 174.900 -0.155 0.000 1.437 274 G CA -0.442 44.605 45.100 -0.089 0.000 0.886 274 G HN -0.021 nan 8.290 nan 0.000 0.509 275 S N -0.810 114.824 115.700 -0.111 0.000 2.616 275 S HA 0.704 5.170 4.470 -0.007 0.000 0.276 275 S C 0.051 174.591 174.600 -0.101 0.000 1.159 275 S CA 0.066 58.193 58.200 -0.122 0.000 1.000 275 S CB 0.774 63.899 63.200 -0.125 0.000 1.117 275 S HN 1.517 nan 8.310 nan 0.000 0.464 276 G N 1.522 110.257 108.800 -0.108 0.000 2.685 276 G HA2 0.568 4.524 3.960 -0.007 0.000 0.298 276 G HA3 0.568 4.524 3.960 -0.007 0.000 0.298 276 G C 0.984 175.749 174.900 -0.226 0.000 1.277 276 G CA -0.133 44.879 45.100 -0.148 0.000 0.986 276 G HN 0.874 nan 8.290 nan 0.000 0.487 277 G N -0.981 107.564 108.800 -0.425 0.000 2.499 277 G HA2 -0.104 3.852 3.960 -0.007 0.000 0.221 277 G HA3 -0.104 3.852 3.960 -0.007 0.000 0.221 277 G C 0.661 175.234 174.900 -0.545 0.000 1.109 277 G CA 0.581 45.314 45.100 -0.612 0.000 0.749 277 G HN 0.412 nan 8.290 nan 0.000 0.568 278 F N 0.295 120.230 119.950 -0.025 0.000 2.791 278 F HA 0.519 5.042 4.527 -0.007 0.000 0.308 278 F C 1.022 176.795 175.800 -0.045 0.000 1.138 278 F CA -0.096 57.887 58.000 -0.029 0.000 1.294 278 F CB 1.116 40.099 39.000 -0.027 0.000 0.975 278 F HN 0.293 nan 8.300 nan 0.000 0.512 279 G N 0.277 109.104 108.800 0.045 0.000 2.353 279 G HA2 0.317 4.273 3.960 -0.007 0.000 0.308 279 G HA3 0.317 4.273 3.960 -0.007 0.000 0.308 279 G C -2.058 172.802 174.900 -0.067 0.000 1.418 279 G CA -1.050 44.046 45.100 -0.006 0.000 0.966 279 G HN -0.058 nan 8.290 nan 0.000 0.638 280 Q N -1.204 118.533 119.800 -0.106 0.000 2.345 280 Q HA 0.720 5.055 4.340 -0.007 0.000 0.268 280 Q C -0.312 175.538 176.000 -0.251 0.000 1.054 280 Q CA -0.757 54.897 55.803 -0.248 0.000 0.835 280 Q CB 2.650 31.148 28.738 -0.400 0.000 1.339 280 Q HN 0.667 nan 8.270 nan 0.000 0.447 281 V N 2.662 122.393 119.914 -0.305 0.000 2.448 281 V HA 0.566 4.681 4.120 -0.007 0.000 0.295 281 V C -0.913 175.023 176.094 -0.265 0.000 1.025 281 V CA -0.632 61.574 62.300 -0.157 0.000 0.859 281 V CB 0.521 32.322 31.823 -0.038 0.000 0.988 281 V HN 0.587 nan 8.190 nan 0.000 0.431 282 F N 3.029 123.026 119.950 0.079 0.000 2.507 282 F HA 0.633 5.157 4.527 -0.006 0.000 0.327 282 F C 0.234 176.098 175.800 0.106 0.000 1.068 282 F CA -0.726 57.343 58.000 0.115 0.000 0.965 282 F CB 1.884 41.043 39.000 0.266 0.000 1.192 282 F HN 0.350 nan 8.300 nan 0.000 0.476 283 K N 1.899 122.472 120.400 0.289 0.000 2.270 283 K HA 0.907 5.223 4.320 -0.007 0.000 0.255 283 K C -1.783 174.911 176.600 0.156 0.000 0.936 283 K CA -0.480 55.880 56.287 0.122 0.000 0.809 283 K CB 1.803 34.229 32.500 -0.123 0.000 1.131 283 K HN 0.799 nan 8.250 nan 0.000 0.427 284 A N 3.369 126.297 122.820 0.179 0.000 2.594 284 A HA 0.410 4.725 4.320 -0.007 0.000 0.295 284 A C -1.578 176.224 177.584 0.363 0.000 1.071 284 A CA -0.899 51.292 52.037 0.258 0.000 0.685 284 A CB 1.551 20.763 19.000 0.353 0.000 1.285 284 A HN 0.759 nan 8.150 nan 0.000 0.405 285 K N 0.655 121.230 120.400 0.293 0.000 2.143 285 K HA 0.380 4.696 4.320 -0.007 0.000 0.272 285 K C -0.578 176.224 176.600 0.336 0.000 1.001 285 K CA -0.358 56.093 56.287 0.272 0.000 0.915 285 K CB 0.521 33.092 32.500 0.119 0.000 1.047 285 K HN 0.893 nan 8.250 nan 0.000 0.458 286 H N 2.443 121.628 119.070 0.192 0.000 2.610 286 H HA 0.113 4.666 4.556 -0.006 0.000 0.336 286 H C 0.839 176.089 175.328 -0.131 0.000 1.087 286 H CA 0.241 56.204 56.048 -0.142 0.000 1.405 286 H CB 0.935 30.679 29.762 -0.030 0.000 1.460 286 H HN 0.623 nan 8.280 nan 0.000 0.538 287 R N 3.450 123.632 120.500 -0.530 0.000 2.092 287 R HA -0.053 4.282 4.340 -0.007 0.000 0.231 287 R C 1.259 177.486 176.300 -0.123 0.000 1.119 287 R CA 1.767 57.700 56.100 -0.277 0.000 0.970 287 R CB 0.100 30.205 30.300 -0.325 0.000 0.864 287 R HN 0.638 nan 8.270 nan 0.000 0.440 288 I N 0.628 121.168 120.570 -0.049 0.000 2.956 288 I HA -0.141 4.025 4.170 -0.007 0.000 0.233 288 I C 1.989 178.210 176.117 0.173 0.000 1.054 288 I CA 0.819 62.175 61.300 0.093 0.000 1.456 288 I CB -0.649 37.410 38.000 0.098 0.000 1.297 288 I HN 0.078 nan 8.210 nan 0.000 0.448 289 D N 1.655 122.219 120.400 0.274 0.000 2.311 289 D HA -0.131 4.505 4.640 -0.007 0.000 0.212 289 D C 1.622 177.966 176.300 0.073 0.000 0.972 289 D CA 1.235 55.266 54.000 0.053 0.000 0.887 289 D CB -0.518 40.199 40.800 -0.139 0.000 0.915 289 D HN 0.586 nan 8.370 nan 0.000 0.497 290 G N -0.096 108.789 108.800 0.141 0.000 2.155 290 G HA2 -0.371 3.585 3.960 -0.007 0.000 0.257 290 G HA3 -0.371 3.585 3.960 -0.007 0.000 0.257 290 G C 0.238 175.174 174.900 0.060 0.000 0.983 290 G CA 0.488 45.638 45.100 0.084 0.000 0.676 290 G HN 0.700 nan 8.290 nan 0.000 0.528 291 K N 0.027 120.469 120.400 0.069 0.000 2.090 291 K HA 0.586 4.902 4.320 -0.007 0.000 0.249 291 K C -0.142 176.414 176.600 -0.074 0.000 0.995 291 K CA -0.270 55.962 56.287 -0.093 0.000 0.914 291 K CB 0.682 32.985 32.500 -0.330 0.000 1.057 291 K HN 0.041 nan 8.250 nan 0.000 0.462 292 T N 2.196 116.636 114.554 -0.189 0.000 2.795 292 T HA 0.377 4.722 4.350 -0.007 0.000 0.282 292 T C -1.284 173.309 174.700 -0.179 0.000 0.980 292 T CA -0.222 61.822 62.100 -0.093 0.000 1.012 292 T CB 0.205 69.000 68.868 -0.122 0.000 0.936 292 T HN 0.314 nan 8.240 nan 0.000 0.457 293 Y N 0.751 121.161 120.300 0.182 0.000 2.545 293 Y HA 0.554 5.099 4.550 -0.008 0.000 0.348 293 Y C -0.103 175.894 175.900 0.162 0.000 1.002 293 Y CA -1.126 57.104 58.100 0.216 0.000 1.039 293 Y CB 1.496 40.137 38.460 0.301 0.000 1.271 293 Y HN 0.291 nan 8.280 nan 0.000 0.467 294 V N 4.092 124.220 119.914 0.358 0.000 2.509 294 V HA 0.391 4.506 4.120 -0.007 0.000 0.284 294 V C -0.513 175.674 176.094 0.156 0.000 1.047 294 V CA -0.492 61.956 62.300 0.248 0.000 0.952 294 V CB 1.142 33.101 31.823 0.227 0.000 0.988 294 V HN 0.498 nan 8.190 nan 0.000 0.469 295 I N 5.265 125.904 120.570 0.115 0.000 2.468 295 I HA 0.388 4.554 4.170 -0.007 0.000 0.285 295 I C -0.007 176.146 176.117 0.060 0.000 1.039 295 I CA -0.282 61.006 61.300 -0.020 0.000 1.074 295 I CB 1.542 39.385 38.000 -0.262 0.000 1.228 295 I HN 0.416 nan 8.210 nan 0.000 0.436 296 K N 5.702 126.088 120.400 -0.023 0.000 2.201 296 K HA 0.453 4.769 4.320 -0.007 0.000 0.278 296 K C -0.261 176.249 176.600 -0.149 0.000 1.027 296 K CA -0.737 55.526 56.287 -0.039 0.000 0.909 296 K CB 1.440 33.913 32.500 -0.045 0.000 1.062 296 K HN 0.455 nan 8.250 nan 0.000 0.465 297 R N 3.412 123.836 120.500 -0.128 0.000 2.337 297 R HA 0.282 4.618 4.340 -0.007 0.000 0.319 297 R C -0.966 175.173 176.300 -0.269 0.000 0.954 297 R CA -0.470 55.413 56.100 -0.362 0.000 0.840 297 R CB 0.801 31.023 30.300 -0.130 0.000 1.164 297 R HN 0.460 nan 8.270 nan 0.000 0.472 298 V N 0.587 120.297 119.914 -0.341 0.000 3.001 298 V HA 0.529 4.645 4.120 -0.007 0.000 0.314 298 V C -0.366 175.617 176.094 -0.185 0.000 1.099 298 V CA -1.307 60.876 62.300 -0.194 0.000 0.989 298 V CB 1.835 33.564 31.823 -0.157 0.000 1.040 298 V HN 0.668 nan 8.190 nan 0.000 0.434 299 K N 1.495 121.852 120.400 -0.071 0.000 2.416 299 K HA 0.167 4.483 4.320 -0.007 0.000 0.283 299 K C -0.904 175.714 176.600 0.031 0.000 1.037 299 K CA -0.252 56.032 56.287 -0.006 0.000 0.995 299 K CB 0.176 32.701 32.500 0.041 0.000 0.938 299 K HN 0.802 nan 8.250 nan 0.000 0.475 300 Y N 4.517 124.771 120.300 -0.076 0.000 2.845 300 Y HA 0.127 4.672 4.550 -0.008 0.000 0.385 300 Y C 0.257 176.140 175.900 -0.029 0.000 1.133 300 Y CA -1.023 57.036 58.100 -0.068 0.000 1.660 300 Y CB -0.697 37.708 38.460 -0.093 0.000 1.683 300 Y HN 0.710 nan 8.280 nan 0.000 0.503 301 N N -0.242 118.570 118.700 0.188 0.000 2.236 301 N HA 0.070 4.805 4.740 -0.007 0.000 0.196 301 N C -0.459 175.101 175.510 0.083 0.000 1.114 301 N CA -0.048 53.063 53.050 0.101 0.000 0.859 301 N CB 0.222 38.754 38.487 0.075 0.000 0.982 301 N HN 0.439 nan 8.380 nan 0.000 0.493 302 N N -2.005 116.768 118.700 0.121 0.000 3.046 302 N HA 0.179 4.915 4.740 -0.007 0.000 0.243 302 N C -0.562 175.017 175.510 0.115 0.000 1.452 302 N CA -0.759 52.341 53.050 0.083 0.000 0.882 302 N CB 0.998 39.505 38.487 0.033 0.000 1.425 302 N HN -0.320 nan 8.380 nan 0.000 0.517 303 E N 0.418 120.662 120.200 0.074 0.000 2.130 303 E HA -0.149 4.196 4.350 -0.007 0.000 0.196 303 E C 1.067 177.679 176.600 0.020 0.000 0.998 303 E CA 1.289 57.730 56.400 0.068 0.000 0.806 303 E CB -0.025 29.695 29.700 0.034 0.000 0.738 303 E HN 0.418 nan 8.360 nan 0.000 0.459 304 K N 0.127 120.521 120.400 -0.010 0.000 2.077 304 K HA -0.238 4.078 4.320 -0.007 0.000 0.213 304 K C 2.058 178.609 176.600 -0.081 0.000 1.051 304 K CA 1.466 57.724 56.287 -0.049 0.000 0.929 304 K CB -0.673 31.787 32.500 -0.066 0.000 0.715 304 K HN 0.227 nan 8.250 nan 0.000 0.451 305 A N 1.612 124.369 122.820 -0.105 0.000 1.986 305 A HA -0.214 4.101 4.320 -0.007 0.000 0.220 305 A C 1.746 179.171 177.584 -0.266 0.000 1.171 305 A CA 1.758 53.665 52.037 -0.217 0.000 0.640 305 A CB -0.439 18.360 19.000 -0.334 0.000 0.811 305 A HN 0.482 nan 8.150 nan 0.000 0.451 306 E N -1.024 119.057 120.200 -0.198 0.000 2.516 306 E HA -0.086 4.260 4.350 -0.007 0.000 0.199 306 E C 1.906 178.439 176.600 -0.111 0.000 1.069 306 E CA 0.213 56.522 56.400 -0.151 0.000 0.876 306 E CB -0.066 29.610 29.700 -0.041 0.000 0.843 306 E HN 0.617 nan 8.360 nan 0.000 0.530 307 R N 1.325 121.763 120.500 -0.102 0.000 2.057 307 R HA -0.121 4.215 4.340 -0.007 0.000 0.229 307 R C 2.242 178.488 176.300 -0.091 0.000 1.136 307 R CA 1.349 57.402 56.100 -0.078 0.000 0.952 307 R CB 0.077 30.342 30.300 -0.058 0.000 0.848 307 R HN 0.092 nan 8.270 nan 0.000 0.430 308 E N -0.051 120.093 120.200 -0.093 0.000 2.110 308 E HA -0.163 4.183 4.350 -0.007 0.000 0.193 308 E C 1.850 178.342 176.600 -0.180 0.000 0.988 308 E CA 1.622 57.970 56.400 -0.087 0.000 0.804 308 E CB 0.159 29.833 29.700 -0.043 0.000 0.745 308 E HN 0.334 nan 8.360 nan 0.000 0.458 309 V N -0.905 118.894 119.914 -0.192 0.000 2.323 309 V HA -0.160 3.956 4.120 -0.007 0.000 0.244 309 V C 2.072 177.957 176.094 -0.347 0.000 1.041 309 V CA 1.597 63.736 62.300 -0.267 0.000 1.025 309 V CB -0.614 31.142 31.823 -0.112 0.000 0.656 309 V HN 0.076 nan 8.190 nan 0.000 0.451 310 K N 1.229 121.506 120.400 -0.204 0.000 2.097 310 K HA 0.013 4.329 4.320 -0.007 0.000 0.206 310 K C 2.446 178.928 176.600 -0.197 0.000 1.049 310 K CA 1.519 57.707 56.287 -0.165 0.000 0.933 310 K CB -0.527 31.917 32.500 -0.093 0.000 0.717 310 K HN 0.585 nan 8.250 nan 0.000 0.442 311 A N 1.590 124.292 122.820 -0.195 0.000 1.858 311 A HA -0.128 4.188 4.320 -0.007 0.000 0.216 311 A C 2.139 179.543 177.584 -0.301 0.000 1.190 311 A CA 1.230 53.154 52.037 -0.187 0.000 0.617 311 A CB -0.716 18.214 19.000 -0.117 0.000 0.827 311 A HN 0.154 nan 8.150 nan 0.000 0.443 312 L N -0.666 120.291 121.223 -0.443 0.000 2.131 312 L HA -0.189 4.146 4.340 -0.007 0.000 0.210 312 L C 3.001 179.506 176.870 -0.607 0.000 1.092 312 L CA 0.873 55.360 54.840 -0.588 0.000 0.759 312 L CB -0.430 41.235 42.059 -0.657 0.000 0.903 312 L HN 0.461 nan 8.230 nan 0.000 0.435 313 A N -0.036 122.380 122.820 -0.673 0.000 1.969 313 A HA -0.184 4.132 4.320 -0.007 0.000 0.218 313 A C 2.230 179.733 177.584 -0.135 0.000 1.169 313 A CA 1.435 53.244 52.037 -0.381 0.000 0.635 313 A CB -0.219 18.636 19.000 -0.242 0.000 0.810 313 A HN 0.345 nan 8.150 nan 0.000 0.445 314 K N -0.874 119.441 120.400 -0.142 0.000 2.400 314 K HA 0.248 4.563 4.320 -0.007 0.000 0.194 314 K C -0.409 176.187 176.600 -0.006 0.000 1.033 314 K CA -0.007 56.242 56.287 -0.063 0.000 1.021 314 K CB 0.042 32.498 32.500 -0.073 0.000 0.808 314 K HN 0.367 nan 8.250 nan 0.000 0.505 315 L N 2.196 123.395 121.223 -0.041 0.000 2.261 315 L HA 0.159 4.494 4.340 -0.007 0.000 0.289 315 L C -0.663 176.234 176.870 0.045 0.000 1.059 315 L CA -0.541 54.346 54.840 0.078 0.000 0.816 315 L CB 0.578 42.579 42.059 -0.096 0.000 1.191 315 L HN -0.043 nan 8.230 nan 0.000 0.431 316 D N 3.310 123.781 120.400 0.117 0.000 2.469 316 D HA 0.313 4.948 4.640 -0.007 0.000 0.251 316 D C -1.031 175.087 176.300 -0.303 0.000 1.173 316 D CA -0.137 53.825 54.000 -0.062 0.000 0.882 316 D CB 0.686 41.475 40.800 -0.018 0.000 1.129 316 D HN 0.416 nan 8.370 nan 0.000 0.549 317 H N 2.771 121.555 119.070 -0.478 0.000 3.012 317 H HA 0.200 4.751 4.556 -0.007 0.000 0.367 317 H C 0.800 175.953 175.328 -0.291 0.000 1.211 317 H CA -0.615 55.063 56.048 -0.616 0.000 1.139 317 H CB 2.153 31.321 29.762 -0.990 0.000 1.838 317 H HN 0.138 nan 8.280 nan 0.000 0.550 318 V N 0.755 120.221 119.914 -0.747 0.000 2.626 318 V HA -0.091 4.024 4.120 -0.007 0.000 0.252 318 V C 0.980 176.967 176.094 -0.178 0.000 1.067 318 V CA 1.572 63.630 62.300 -0.403 0.000 1.081 318 V CB -0.305 31.267 31.823 -0.419 0.000 0.686 318 V HN 0.584 nan 8.190 nan 0.000 0.468 319 N N 0.227 118.905 118.700 -0.036 0.000 2.235 319 N HA 0.406 5.142 4.740 -0.007 0.000 0.209 319 N C 0.001 175.632 175.510 0.202 0.000 1.122 319 N CA 0.169 53.307 53.050 0.147 0.000 0.845 319 N CB 0.959 39.565 38.487 0.198 0.000 1.004 319 N HN 0.496 nan 8.380 nan 0.000 0.499 320 I N 1.064 121.746 120.570 0.187 0.000 2.474 320 I HA 0.185 4.351 4.170 -0.007 0.000 0.294 320 I C 0.467 176.678 176.117 0.156 0.000 1.005 320 I CA -1.242 60.188 61.300 0.217 0.000 1.113 320 I CB 2.342 40.446 38.000 0.174 0.000 1.289 320 I HN -0.213 nan 8.210 nan 0.000 0.436 321 V N 2.876 122.923 119.914 0.221 0.000 2.901 321 V HA 0.014 4.130 4.120 -0.007 0.000 0.307 321 V C 0.498 176.688 176.094 0.160 0.000 1.084 321 V CA -0.178 62.225 62.300 0.173 0.000 1.184 321 V CB 0.153 32.074 31.823 0.164 0.000 0.941 321 V HN 0.686 nan 8.190 nan 0.000 0.493 322 H N 3.787 122.904 119.070 0.078 0.000 2.886 322 H HA 0.176 4.728 4.556 -0.007 0.000 0.329 322 H C -0.900 174.516 175.328 0.146 0.000 1.044 322 H CA 0.065 56.168 56.048 0.093 0.000 1.456 322 H CB 0.544 30.353 29.762 0.079 0.000 1.464 322 H HN 0.899 nan 8.280 nan 0.000 0.573 323 Y N 5.687 126.092 120.300 0.173 0.000 2.367 323 Y HA 0.119 4.665 4.550 -0.007 0.000 0.342 323 Y C 0.247 176.321 175.900 0.291 0.000 0.979 323 Y CA -0.468 57.731 58.100 0.165 0.000 1.161 323 Y CB 0.505 38.970 38.460 0.008 0.000 1.155 323 Y HN 0.616 nan 8.280 nan 0.000 0.503 324 N N 2.877 121.433 118.700 -0.240 0.000 2.182 324 N HA 0.350 5.085 4.740 -0.007 0.000 0.186 324 N C 0.252 175.405 175.510 -0.596 0.000 1.036 324 N CA 1.192 54.073 53.050 -0.281 0.000 0.850 324 N CB 0.159 38.520 38.487 -0.210 0.000 1.010 324 N HN 0.834 nan 8.380 nan 0.000 0.432 325 G N -1.748 106.617 108.800 -0.725 0.000 2.428 325 G HA2 0.464 4.419 3.960 -0.007 0.000 0.304 325 G HA3 0.464 4.419 3.960 -0.007 0.000 0.304 325 G C -1.776 173.037 174.900 -0.145 0.000 1.303 325 G CA -0.356 44.455 45.100 -0.482 0.000 0.825 325 G HN 0.454 nan 8.290 nan 0.000 0.484 326 C N -2.280 117.088 119.300 0.112 0.000 3.173 326 C HA 1.011 5.467 4.460 -0.007 0.000 0.310 326 C C -1.464 173.699 174.990 0.288 0.000 1.306 326 C CA -0.868 58.226 59.018 0.128 0.000 1.426 326 C CB 0.625 28.426 27.740 0.101 0.000 1.800 326 C HN 1.860 nan 8.230 nan 0.000 0.470 327 W N 1.550 122.907 121.300 0.096 0.000 3.137 327 W HA 0.737 5.393 4.660 -0.006 0.000 0.324 327 W C -1.531 175.108 176.519 0.199 0.000 1.253 327 W CA -0.626 56.782 57.345 0.105 0.000 1.183 327 W CB 0.653 30.138 29.460 0.041 0.000 1.424 327 W HN 0.955 nan 8.180 nan 0.000 0.566 328 D N 0.920 121.534 120.400 0.356 0.000 2.299 328 D HA 0.789 5.425 4.640 -0.007 0.000 0.243 328 D C -0.199 176.270 176.300 0.282 0.000 0.982 328 D CA -0.575 53.587 54.000 0.271 0.000 0.924 328 D CB 1.813 42.759 40.800 0.243 0.000 1.238 328 D HN 1.072 nan 8.370 nan 0.000 0.484 329 G N -0.569 108.329 108.800 0.163 0.000 2.466 329 G HA2 0.414 4.370 3.960 -0.007 0.000 0.291 329 G HA3 0.414 4.370 3.960 -0.007 0.000 0.291 329 G C -1.764 173.094 174.900 -0.070 0.000 1.460 329 G CA -1.057 44.062 45.100 0.032 0.000 0.791 329 G HN 0.234 nan 8.290 nan 0.000 0.505 330 F N 0.995 121.071 119.950 0.210 0.000 2.427 330 F HA 0.661 5.183 4.527 -0.008 0.000 0.352 330 F C 0.508 176.400 175.800 0.154 0.000 1.100 330 F CA -0.019 58.070 58.000 0.148 0.000 1.191 330 F CB 1.741 40.789 39.000 0.081 0.000 1.128 330 F HN 0.390 nan 8.300 nan 0.000 0.533 331 D N 0.134 120.721 120.400 0.311 0.000 2.643 331 D HA 0.241 4.877 4.640 -0.007 0.000 0.283 331 D C -1.417 174.975 176.300 0.154 0.000 1.242 331 D CA -0.698 53.421 54.000 0.198 0.000 0.863 331 D CB 1.003 42.027 40.800 0.373 0.000 1.382 331 D HN 0.123 nan 8.370 nan 0.000 0.444 332 Y N 1.416 121.848 120.300 0.220 0.000 2.729 332 Y HA 0.069 4.614 4.550 -0.008 0.000 0.331 332 Y C 0.989 176.973 175.900 0.140 0.000 1.208 332 Y CA 0.115 58.315 58.100 0.167 0.000 1.521 332 Y CB -0.122 38.439 38.460 0.169 0.000 1.233 332 Y HN 0.144 nan 8.280 nan 0.000 0.539 333 D N 6.164 126.733 120.400 0.281 0.000 2.793 333 D HA -0.104 4.532 4.640 -0.007 0.000 0.230 333 D C -1.864 174.529 176.300 0.156 0.000 1.139 333 D CA -0.568 53.541 54.000 0.181 0.000 0.838 333 D CB 0.884 41.772 40.800 0.147 0.000 1.149 333 D HN 0.328 nan 8.370 nan 0.000 0.526 334 P HA -0.008 nan 4.420 nan 0.000 0.244 334 P C 0.189 177.528 177.300 0.065 0.000 1.211 334 P CA 0.633 63.782 63.100 0.082 0.000 0.760 334 P CB 0.239 31.958 31.700 0.032 0.000 0.961 335 E N -1.378 118.868 120.200 0.077 0.000 2.562 335 E HA 0.083 4.429 4.350 -0.007 0.000 0.214 335 E C 0.143 176.767 176.600 0.039 0.000 0.979 335 E CA 0.357 56.797 56.400 0.067 0.000 1.002 335 E CB 0.599 30.362 29.700 0.106 0.000 1.048 335 E HN 0.271 nan 8.360 nan 0.000 0.488 336 T N -0.471 114.108 114.554 0.042 0.000 2.924 336 T HA 0.424 4.770 4.350 -0.007 0.000 0.291 336 T C 0.319 175.021 174.700 0.005 0.000 1.045 336 T CA -0.885 61.229 62.100 0.023 0.000 1.015 336 T CB 2.003 70.893 68.868 0.036 0.000 1.103 336 T HN -0.010 nan 8.240 nan 0.000 0.496 359 T N -1.899 112.802 114.554 0.246 0.000 2.754 359 T HA 0.387 4.732 4.350 -0.007 0.000 0.296 359 T C -0.704 174.239 174.700 0.405 0.000 1.205 359 T CA -1.127 61.157 62.100 0.307 0.000 1.009 359 T CB 1.644 70.628 68.868 0.192 0.000 1.368 359 T HN 0.461 nan 8.240 nan 0.000 0.509 360 K N 0.084 120.692 120.400 0.348 0.000 2.484 360 K HA 0.349 4.665 4.320 -0.007 0.000 0.280 360 K C -0.958 175.687 176.600 0.074 0.000 1.013 360 K CA -0.188 56.128 56.287 0.048 0.000 1.029 360 K CB -0.219 32.261 32.500 -0.034 0.000 0.902 360 K HN 0.653 nan 8.250 nan 0.000 0.481 361 C N 3.887 123.199 119.300 0.021 0.000 2.779 361 C HA 0.554 5.010 4.460 -0.007 0.000 0.314 361 C C -1.040 173.869 174.990 -0.134 0.000 1.231 361 C CA -1.051 57.909 59.018 -0.097 0.000 1.652 361 C CB 1.300 28.879 27.740 -0.268 0.000 2.198 361 C HN 0.796 nan 8.230 nan 0.000 0.483 362 L N 1.823 122.810 121.223 -0.394 0.000 2.341 362 L HA 0.732 5.067 4.340 -0.007 0.000 0.278 362 L C -1.394 175.013 176.870 -0.772 0.000 1.005 362 L CA 0.061 54.627 54.840 -0.458 0.000 0.818 362 L CB 0.659 42.384 42.059 -0.558 0.000 1.259 362 L HN 0.565 nan 8.230 nan 0.000 0.418 363 F N 5.775 125.299 119.950 -0.710 0.000 2.444 363 F HA 0.568 5.091 4.527 -0.006 0.000 0.342 363 F C -0.080 175.229 175.800 -0.818 0.000 1.121 363 F CA -0.431 56.968 58.000 -1.001 0.000 0.997 363 F CB 1.387 39.175 39.000 -2.020 0.000 1.130 363 F HN 0.209 nan 8.300 nan 0.000 0.454 364 I N 3.278 123.630 120.570 -0.362 0.000 2.382 364 I HA 0.246 4.412 4.170 -0.007 0.000 0.285 364 I C -0.506 175.548 176.117 -0.105 0.000 1.007 364 I CA -0.596 60.612 61.300 -0.152 0.000 1.142 364 I CB 1.598 39.571 38.000 -0.045 0.000 1.289 364 I HN 0.556 nan 8.210 nan 0.000 0.453 365 Q N 6.901 126.657 119.800 -0.075 0.000 2.322 365 Q HA 0.516 4.851 4.340 -0.007 0.000 0.256 365 Q C -1.133 174.887 176.000 0.033 0.000 0.960 365 Q CA -0.538 55.248 55.803 -0.028 0.000 0.934 365 Q CB 1.264 30.007 28.738 0.007 0.000 1.200 365 Q HN 0.592 nan 8.270 nan 0.000 0.435 366 M N 2.576 122.263 119.600 0.145 0.000 2.664 366 M HA 0.250 4.726 4.480 -0.007 0.000 0.314 366 M C -0.987 175.494 176.300 0.301 0.000 1.200 366 M CA -0.630 54.795 55.300 0.209 0.000 0.916 366 M CB 1.987 34.693 32.600 0.177 0.000 1.717 366 M HN 0.579 nan 8.290 nan 0.000 0.470 367 E N 1.217 121.566 120.200 0.247 0.000 2.413 367 E HA 0.064 4.410 4.350 -0.007 0.000 0.263 367 E C -1.262 175.403 176.600 0.108 0.000 1.015 367 E CA -0.148 56.347 56.400 0.158 0.000 0.916 367 E CB 0.425 30.167 29.700 0.069 0.000 0.947 367 E HN 0.512 nan 8.360 nan 0.000 0.440 368 F N 4.199 124.103 119.950 -0.076 0.000 2.390 368 F HA 0.293 4.816 4.527 -0.006 0.000 0.361 368 F C -0.868 174.854 175.800 -0.130 0.000 1.124 368 F CA -1.269 56.669 58.000 -0.103 0.000 1.149 368 F CB 0.471 39.436 39.000 -0.058 0.000 1.160 368 F HN 0.516 nan 8.300 nan 0.000 0.501 369 C N 7.631 126.465 119.300 -0.776 0.000 2.373 369 C HA 0.173 4.629 4.460 -0.007 0.000 0.354 369 C C 1.487 175.951 174.990 -0.876 0.000 1.249 369 C CA -0.657 57.982 59.018 -0.632 0.000 1.784 369 C CB -0.417 27.050 27.740 -0.455 0.000 2.408 369 C HN 0.861 nan 8.230 nan 0.000 0.542 370 D N 2.285 122.372 120.400 -0.522 0.000 2.149 370 D HA -0.097 4.539 4.640 -0.007 0.000 0.206 370 D C 0.897 177.123 176.300 -0.124 0.000 0.967 370 D CA 0.749 54.555 54.000 -0.323 0.000 0.848 370 D CB -0.136 40.664 40.800 0.001 0.000 0.998 370 D HN 0.536 nan 8.370 nan 0.000 0.474 371 K N 1.183 121.542 120.400 -0.069 0.000 2.699 371 K HA 0.276 4.592 4.320 -0.007 0.000 0.205 371 K C 0.704 177.315 176.600 0.019 0.000 1.008 371 K CA 0.312 56.595 56.287 -0.006 0.000 1.100 371 K CB -0.202 32.300 32.500 0.002 0.000 0.878 371 K HN 0.375 nan 8.250 nan 0.000 0.496 372 G N 0.067 108.885 108.800 0.030 0.000 2.746 372 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.685 372 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.685 372 G C -0.148 174.815 174.900 0.106 0.000 1.350 372 G CA -0.885 44.260 45.100 0.075 0.000 0.837 372 G HN 0.122 nan 8.290 nan 0.000 0.564 373 T N -0.095 114.484 114.554 0.042 0.000 2.726 373 T HA 0.457 4.803 4.350 -0.007 0.000 0.294 373 T C 1.080 175.716 174.700 -0.105 0.000 1.013 373 T CA 0.555 62.578 62.100 -0.128 0.000 0.996 373 T CB 0.824 69.592 68.868 -0.167 0.000 1.016 373 T HN 0.922 nan 8.240 nan 0.000 0.529 391 A N 0.705 123.563 122.820 0.063 0.000 2.150 391 A HA 0.176 4.492 4.320 -0.007 0.000 0.220 391 A C 1.041 178.688 177.584 0.104 0.000 1.356 391 A CA 0.640 52.718 52.037 0.070 0.000 1.145 391 A CB -1.124 17.908 19.000 0.052 0.000 0.826 391 A HN 0.470 nan 8.150 nan 0.000 0.524 392 L N -0.970 120.329 121.223 0.126 0.000 2.446 392 L HA 0.066 4.402 4.340 -0.007 0.000 0.219 392 L C 2.127 179.102 176.870 0.176 0.000 1.116 392 L CA 1.496 56.447 54.840 0.184 0.000 0.844 392 L CB -0.274 41.915 42.059 0.217 0.000 0.970 392 L HN 0.550 nan 8.230 nan 0.000 0.457 393 E N -0.161 120.111 120.200 0.120 0.000 2.171 393 E HA -0.229 4.116 4.350 -0.007 0.000 0.197 393 E C 2.024 178.670 176.600 0.078 0.000 0.997 393 E CA 1.650 58.101 56.400 0.085 0.000 0.810 393 E CB -0.268 29.468 29.700 0.061 0.000 0.738 393 E HN 0.511 nan 8.360 nan 0.000 0.467 394 L N -0.760 120.521 121.223 0.096 0.000 2.072 394 L HA -0.066 4.270 4.340 -0.007 0.000 0.205 394 L C 2.350 179.284 176.870 0.106 0.000 1.079 394 L CA 1.182 56.073 54.840 0.085 0.000 0.752 394 L CB -0.585 41.524 42.059 0.084 0.000 0.906 394 L HN 0.179 nan 8.230 nan 0.000 0.436 395 F N 1.230 121.195 119.950 0.026 0.000 2.186 395 F HA -0.205 4.317 4.527 -0.007 0.000 0.299 395 F C 2.522 178.326 175.800 0.006 0.000 1.090 395 F CA 1.615 59.627 58.000 0.020 0.000 1.307 395 F CB -0.152 38.870 39.000 0.038 0.000 1.019 395 F HN 0.074 nan 8.300 nan 0.000 0.489 396 E N -0.124 120.096 120.200 0.034 0.000 2.070 396 E HA -0.321 4.025 4.350 -0.007 0.000 0.197 396 E C 2.175 178.691 176.600 -0.141 0.000 1.004 396 E CA 1.969 58.329 56.400 -0.067 0.000 0.805 396 E CB -0.154 29.555 29.700 0.015 0.000 0.744 396 E HN 0.607 nan 8.360 nan 0.000 0.451 397 Q N 0.076 119.828 119.800 -0.080 0.000 1.993 397 Q HA -0.170 4.165 4.340 -0.007 0.000 0.202 397 Q C 2.404 178.349 176.000 -0.092 0.000 0.984 397 Q CA 1.754 57.527 55.803 -0.050 0.000 0.837 397 Q CB -0.196 28.536 28.738 -0.011 0.000 0.902 397 Q HN 0.362 nan 8.270 nan 0.000 0.423 398 I N 0.531 121.011 120.570 -0.151 0.000 2.113 398 I HA -0.373 3.793 4.170 -0.007 0.000 0.242 398 I C 2.316 178.272 176.117 -0.269 0.000 1.064 398 I CA 1.554 62.744 61.300 -0.184 0.000 1.320 398 I CB -0.737 37.147 38.000 -0.195 0.000 1.028 398 I HN 0.245 nan 8.210 nan 0.000 0.406 399 T N 0.451 114.726 114.554 -0.465 0.000 2.699 399 T HA -0.220 4.126 4.350 -0.007 0.000 0.268 399 T C 1.894 176.441 174.700 -0.255 0.000 1.036 399 T CA 1.477 63.321 62.100 -0.427 0.000 1.147 399 T CB -0.212 68.318 68.868 -0.564 0.000 0.862 399 T HN 0.329 nan 8.240 nan 0.000 0.446 400 K N 0.390 120.685 120.400 -0.175 0.000 2.057 400 K HA -0.029 4.286 4.320 -0.007 0.000 0.207 400 K C 2.643 179.133 176.600 -0.183 0.000 1.049 400 K CA 1.141 57.375 56.287 -0.088 0.000 0.931 400 K CB -0.527 32.003 32.500 0.051 0.000 0.714 400 K HN 0.382 nan 8.250 nan 0.000 0.440 401 G N 1.029 109.750 108.800 -0.131 0.000 2.459 401 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.217 401 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.217 401 G C 1.568 176.354 174.900 -0.190 0.000 1.183 401 G CA 1.126 46.121 45.100 -0.175 0.000 0.776 401 G HN 0.108 nan 8.290 nan 0.000 0.552 402 V N 1.360 121.147 119.914 -0.211 0.000 2.255 402 V HA -0.231 3.885 4.120 -0.007 0.000 0.247 402 V C 2.500 178.305 176.094 -0.481 0.000 1.051 402 V CA 2.232 64.332 62.300 -0.333 0.000 1.018 402 V CB -0.527 31.086 31.823 -0.349 0.000 0.641 402 V HN 0.451 nan 8.190 nan 0.000 0.445 403 D N -1.526 118.665 120.400 -0.348 0.000 2.221 403 D HA -0.240 4.395 4.640 -0.007 0.000 0.204 403 D C 1.965 178.174 176.300 -0.151 0.000 0.982 403 D CA 1.480 55.334 54.000 -0.244 0.000 0.857 403 D CB 0.083 40.802 40.800 -0.135 0.000 0.934 403 D HN 0.604 nan 8.370 nan 0.000 0.475 404 Y N 1.014 121.116 120.300 -0.330 0.000 2.206 404 Y HA -0.045 4.501 4.550 -0.007 0.000 0.292 404 Y C 2.320 178.127 175.900 -0.154 0.000 1.123 404 Y CA 0.974 58.902 58.100 -0.286 0.000 1.142 404 Y CB -0.219 37.891 38.460 -0.582 0.000 1.006 404 Y HN -0.111 nan 8.280 nan 0.000 0.518 405 I N -0.227 120.341 120.570 -0.002 0.000 2.151 405 I HA -0.444 3.722 4.170 -0.007 0.000 0.243 405 I C 2.207 178.369 176.117 0.075 0.000 1.080 405 I CA 2.168 63.505 61.300 0.062 0.000 1.339 405 I CB -0.664 37.416 38.000 0.134 0.000 1.039 405 I HN 0.367 nan 8.210 nan 0.000 0.409 406 H N -1.003 118.032 119.070 -0.058 0.000 2.357 406 H HA -0.132 4.419 4.556 -0.007 0.000 0.301 406 H C 2.591 177.849 175.328 -0.116 0.000 1.082 406 H CA 1.045 57.051 56.048 -0.071 0.000 1.342 406 H CB -0.055 29.675 29.762 -0.054 0.000 1.389 406 H HN 0.220 nan 8.280 nan 0.000 0.511 407 S N 0.432 116.100 115.700 -0.054 0.000 2.383 407 S HA -0.102 4.364 4.470 -0.007 0.000 0.229 407 S C 1.574 176.038 174.600 -0.226 0.000 1.030 407 S CA 1.099 59.204 58.200 -0.157 0.000 1.002 407 S CB 0.023 63.081 63.200 -0.236 0.000 0.829 407 S HN 0.236 nan 8.310 nan 0.000 0.467 408 K N 1.362 121.580 120.400 -0.305 0.000 2.596 408 K HA 0.165 4.480 4.320 -0.007 0.000 0.211 408 K C 0.640 177.168 176.600 -0.119 0.000 1.046 408 K CA 0.475 56.615 56.287 -0.245 0.000 1.202 408 K CB -0.325 31.985 32.500 -0.317 0.000 0.925 408 K HN 0.374 nan 8.250 nan 0.000 0.486 409 K N 0.563 120.916 120.400 -0.078 0.000 3.148 409 K HA -0.192 4.124 4.320 -0.007 0.000 0.267 409 K C -0.228 176.355 176.600 -0.029 0.000 0.996 409 K CA 1.400 57.658 56.287 -0.048 0.000 0.737 409 K CB -2.645 29.822 32.500 -0.054 0.000 1.308 409 K HN 0.342 nan 8.250 nan 0.000 0.470 410 L N -1.193 120.036 121.223 0.009 0.000 2.327 410 L HA 0.902 5.237 4.340 -0.007 0.000 0.258 410 L C 0.340 177.269 176.870 0.099 0.000 1.024 410 L CA -1.455 53.410 54.840 0.041 0.000 0.825 410 L CB 2.247 44.337 42.059 0.051 0.000 1.386 410 L HN 0.524 nan 8.230 nan 0.000 0.417 411 I N -1.165 119.457 120.570 0.085 0.000 2.499 411 I HA 0.456 4.622 4.170 -0.007 0.000 0.288 411 I C -1.101 175.073 176.117 0.095 0.000 1.048 411 I CA -0.443 60.916 61.300 0.097 0.000 1.062 411 I CB 1.923 39.925 38.000 0.004 0.000 1.238 411 I HN 0.482 nan 8.210 nan 0.000 0.426 412 N N 6.081 124.834 118.700 0.088 0.000 2.500 412 N HA 0.276 5.012 4.740 -0.007 0.000 0.236 412 N C 0.508 175.992 175.510 -0.043 0.000 1.022 412 N CA -0.243 52.792 53.050 -0.024 0.000 0.935 412 N CB 1.176 39.538 38.487 -0.208 0.000 1.147 412 N HN 0.773 nan 8.380 nan 0.000 0.512 413 R N 1.461 121.943 120.500 -0.030 0.000 2.120 413 R HA -0.098 4.238 4.340 -0.007 0.000 0.234 413 R C -0.020 176.257 176.300 -0.038 0.000 1.123 413 R CA 1.089 57.175 56.100 -0.024 0.000 0.975 413 R CB 0.157 30.448 30.300 -0.013 0.000 0.866 413 R HN 0.463 nan 8.270 nan 0.000 0.446 414 D N 0.123 120.482 120.400 -0.069 0.000 3.163 414 D HA 0.129 4.765 4.640 -0.007 0.000 0.284 414 D C -1.002 175.239 176.300 -0.099 0.000 1.368 414 D CA -0.163 53.797 54.000 -0.067 0.000 0.895 414 D CB 0.091 40.860 40.800 -0.051 0.000 1.061 414 D HN -0.022 nan 8.370 nan 0.000 0.496 415 L N 1.321 122.490 121.223 -0.091 0.000 2.361 415 L HA 0.507 4.843 4.340 -0.007 0.000 0.278 415 L C 0.693 177.525 176.870 -0.063 0.000 1.113 415 L CA 0.133 54.917 54.840 -0.094 0.000 0.849 415 L CB 0.481 42.495 42.059 -0.075 0.000 1.155 415 L HN 0.151 nan 8.230 nan 0.000 0.452 416 K N 3.668 124.021 120.400 -0.078 0.000 2.587 416 K HA 0.442 4.758 4.320 -0.007 0.000 0.276 416 K C -2.733 173.809 176.600 -0.097 0.000 0.956 416 K CA -1.021 55.227 56.287 -0.066 0.000 0.857 416 K CB 0.545 33.010 32.500 -0.060 0.000 1.431 416 K HN 0.139 nan 8.250 nan 0.000 0.420 417 P HA -0.190 nan 4.420 nan 0.000 0.216 417 P C 1.351 178.535 177.300 -0.193 0.000 1.150 417 P CA 2.207 65.241 63.100 -0.110 0.000 0.837 417 P CB 0.238 31.896 31.700 -0.070 0.000 0.786 418 S N -2.102 113.492 115.700 -0.175 0.000 2.603 418 S HA -0.011 4.455 4.470 -0.007 0.000 0.229 418 S C 1.334 175.723 174.600 -0.352 0.000 0.972 418 S CA 0.584 58.649 58.200 -0.224 0.000 0.935 418 S CB -0.968 62.161 63.200 -0.119 0.000 0.769 418 S HN 0.075 nan 8.310 nan 0.000 0.536 419 N N 0.635 119.133 118.700 -0.336 0.000 2.204 419 N HA 0.399 5.135 4.740 -0.007 0.000 0.219 419 N C -0.829 174.426 175.510 -0.426 0.000 1.151 419 N CA 0.039 52.896 53.050 -0.322 0.000 0.867 419 N CB 0.701 39.102 38.487 -0.144 0.000 1.043 419 N HN 0.454 nan 8.380 nan 0.000 0.516 420 I N 0.837 121.058 120.570 -0.581 0.000 2.418 420 I HA 0.355 4.521 4.170 -0.007 0.000 0.287 420 I C -0.941 174.877 176.117 -0.498 0.000 1.008 420 I CA -0.605 60.478 61.300 -0.361 0.000 1.104 420 I CB 1.091 38.989 38.000 -0.169 0.000 1.264 420 I HN -0.238 nan 8.210 nan 0.000 0.438 421 F N 5.729 125.672 119.950 -0.012 0.000 2.538 421 F HA 0.591 5.114 4.527 -0.007 0.000 0.325 421 F C -0.163 175.621 175.800 -0.027 0.000 1.066 421 F CA -0.822 57.159 58.000 -0.031 0.000 0.946 421 F CB 1.419 40.389 39.000 -0.050 0.000 1.199 421 F HN 0.130 nan 8.300 nan 0.000 0.473 422 L N 1.946 123.258 121.223 0.149 0.000 2.325 422 L HA 0.454 4.790 4.340 -0.007 0.000 0.279 422 L C 0.649 177.552 176.870 0.055 0.000 1.054 422 L CA -0.337 54.548 54.840 0.075 0.000 0.804 422 L CB 1.562 43.647 42.059 0.042 0.000 1.200 422 L HN 0.686 nan 8.230 nan 0.000 0.436 423 V N -1.853 118.081 119.914 0.034 0.000 2.950 423 V HA 0.235 4.350 4.120 -0.007 0.000 0.231 423 V C 0.657 176.754 176.094 0.004 0.000 1.205 423 V CA 0.120 62.425 62.300 0.009 0.000 1.239 423 V CB -0.020 31.809 31.823 0.011 0.000 1.050 423 V HN 0.722 nan 8.190 nan 0.000 0.498 424 D N 1.410 121.815 120.400 0.009 0.000 2.406 424 D HA 0.204 4.840 4.640 -0.007 0.000 0.288 424 D C 1.375 177.682 176.300 0.011 0.000 1.186 424 D CA 1.331 55.335 54.000 0.007 0.000 1.098 424 D CB 1.595 42.398 40.800 0.005 0.000 1.160 424 D HN 0.407 nan 8.370 nan 0.000 0.561 425 T N -3.506 111.054 114.554 0.011 0.000 2.990 425 T HA 0.252 4.597 4.350 -0.007 0.000 0.250 425 T C 1.516 176.225 174.700 0.016 0.000 1.041 425 T CA 0.798 62.907 62.100 0.014 0.000 1.010 425 T CB 0.147 69.022 68.868 0.013 0.000 1.003 425 T HN 0.333 nan 8.240 nan 0.000 0.499 426 K N 0.637 121.046 120.400 0.014 0.000 2.308 426 K HA 0.315 4.631 4.320 -0.007 0.000 0.197 426 K C 1.268 177.878 176.600 0.016 0.000 1.049 426 K CA 0.198 56.495 56.287 0.016 0.000 0.991 426 K CB -0.195 32.313 32.500 0.013 0.000 0.836 426 K HN 0.399 nan 8.250 nan 0.000 0.500 427 Q N 0.687 120.495 119.800 0.014 0.000 2.230 427 Q HA 0.492 4.828 4.340 -0.007 0.000 0.253 427 Q C -0.518 175.497 176.000 0.025 0.000 0.919 427 Q CA -0.518 55.293 55.803 0.013 0.000 0.908 427 Q CB 1.783 30.524 28.738 0.005 0.000 1.245 427 Q HN 0.414 nan 8.270 nan 0.000 0.437 428 V N -0.843 119.088 119.914 0.028 0.000 2.960 428 V HA 0.744 4.860 4.120 -0.007 0.000 0.315 428 V C -0.788 175.344 176.094 0.063 0.000 1.087 428 V CA -0.935 61.393 62.300 0.046 0.000 0.982 428 V CB 2.330 34.173 31.823 0.034 0.000 1.039 428 V HN 0.641 nan 8.190 nan 0.000 0.437 429 K N 1.995 122.459 120.400 0.107 0.000 2.477 429 K HA 0.686 5.002 4.320 -0.007 0.000 0.255 429 K C -1.457 175.261 176.600 0.197 0.000 0.952 429 K CA -0.694 55.682 56.287 0.148 0.000 0.826 429 K CB 2.755 35.348 32.500 0.156 0.000 1.331 429 K HN 0.710 nan 8.250 nan 0.000 0.437 430 I N 1.054 121.745 120.570 0.201 0.000 2.396 430 I HA 0.196 4.362 4.170 -0.007 0.000 0.292 430 I C 1.030 177.351 176.117 0.340 0.000 0.999 430 I CA 0.270 61.676 61.300 0.178 0.000 1.310 430 I CB 1.523 39.575 38.000 0.087 0.000 1.404 430 I HN 0.941 nan 8.210 nan 0.000 0.496 431 G N 3.303 112.316 108.800 0.355 0.000 2.739 431 G HA2 -0.006 3.950 3.960 -0.007 0.000 0.200 431 G HA3 -0.006 3.950 3.960 -0.007 0.000 0.200 431 G C 0.093 175.218 174.900 0.376 0.000 1.069 431 G CA 0.036 45.446 45.100 0.516 0.000 0.768 431 G HN 0.503 nan 8.290 nan 0.000 0.565 432 D N 0.033 120.520 120.400 0.145 0.000 2.359 432 D HA 0.406 5.042 4.640 -0.007 0.000 0.230 432 D C -0.748 175.445 176.300 -0.178 0.000 1.118 432 D CA -0.760 53.278 54.000 0.064 0.000 0.844 432 D CB 0.822 41.640 40.800 0.029 0.000 1.059 432 D HN 0.040 nan 8.370 nan 0.000 0.493 433 F N 1.234 121.221 119.950 0.062 0.000 2.735 433 F HA 0.287 4.810 4.527 -0.007 0.000 0.304 433 F C 2.007 177.813 175.800 0.011 0.000 1.119 433 F CA -0.578 57.440 58.000 0.030 0.000 1.280 433 F CB 0.995 40.007 39.000 0.019 0.000 0.994 433 F HN 0.493 nan 8.300 nan 0.000 0.520 434 G N 0.170 109.041 108.800 0.118 0.000 2.422 434 G HA2 -0.188 3.767 3.960 -0.007 0.000 0.218 434 G HA3 -0.188 3.767 3.960 -0.007 0.000 0.218 434 G C 1.433 176.359 174.900 0.043 0.000 1.146 434 G CA 0.692 45.836 45.100 0.073 0.000 0.769 434 G HN 0.385 nan 8.290 nan 0.000 0.547 435 L N 0.416 121.656 121.223 0.029 0.000 2.628 435 L HA 0.306 4.642 4.340 -0.007 0.000 0.229 435 L C 1.368 178.249 176.870 0.019 0.000 1.137 435 L CA -0.585 54.261 54.840 0.011 0.000 0.909 435 L CB 0.533 42.592 42.059 0.000 0.000 1.137 435 L HN 0.072 nan 8.230 nan 0.000 0.470 467 K N -0.447 119.875 120.400 -0.129 0.000 2.373 467 K HA 0.230 4.546 4.320 -0.007 0.000 0.202 467 K C 0.785 177.321 176.600 -0.107 0.000 1.025 467 K CA 0.360 56.538 56.287 -0.181 0.000 1.115 467 K CB 1.061 33.281 32.500 -0.467 0.000 0.858 467 K HN 0.392 nan 8.250 nan 0.000 0.525 468 E N 1.590 121.752 120.200 -0.063 0.000 2.268 468 E HA -0.128 4.218 4.350 -0.007 0.000 0.195 468 E C 1.930 178.533 176.600 0.005 0.000 0.995 468 E CA 1.226 57.615 56.400 -0.019 0.000 0.836 468 E CB -0.478 29.211 29.700 -0.018 0.000 0.763 468 E HN 0.284 nan 8.360 nan 0.000 0.491 469 V N -0.765 119.148 119.914 -0.003 0.000 2.568 469 V HA -0.253 3.862 4.120 -0.007 0.000 0.253 469 V C 1.321 177.432 176.094 0.028 0.000 1.072 469 V CA 2.000 64.305 62.300 0.009 0.000 1.084 469 V CB -0.287 31.535 31.823 -0.001 0.000 0.676 469 V HN 0.029 nan 8.190 nan 0.000 0.469 470 D N 0.430 120.863 120.400 0.054 0.000 2.162 470 D HA 0.036 4.671 4.640 -0.007 0.000 0.205 470 D C 2.148 178.501 176.300 0.088 0.000 0.964 470 D CA 0.957 55.011 54.000 0.090 0.000 0.847 470 D CB -0.099 40.825 40.800 0.207 0.000 0.988 470 D HN 0.348 nan 8.370 nan 0.000 0.480 471 L N 0.744 122.031 121.223 0.107 0.000 2.083 471 L HA -0.182 4.153 4.340 -0.007 0.000 0.209 471 L C 2.928 179.846 176.870 0.079 0.000 1.083 471 L CA 1.515 56.411 54.840 0.094 0.000 0.752 471 L CB -2.151 39.961 42.059 0.089 0.000 0.899 471 L HN 0.215 nan 8.230 nan 0.000 0.433 472 Y N -0.397 119.938 120.300 0.058 0.000 2.128 472 Y HA -0.096 4.450 4.550 -0.007 0.000 0.284 472 Y C 2.734 178.666 175.900 0.053 0.000 1.154 472 Y CA 2.398 60.526 58.100 0.048 0.000 1.149 472 Y CB -1.107 37.371 38.460 0.031 0.000 0.976 472 Y HN 0.276 nan 8.280 nan 0.000 0.505 473 A N -0.060 122.789 122.820 0.048 0.000 1.902 473 A HA -0.068 4.248 4.320 -0.007 0.000 0.217 473 A C 2.392 180.024 177.584 0.079 0.000 1.181 473 A CA 1.484 53.548 52.037 0.045 0.000 0.623 473 A CB -0.881 18.132 19.000 0.023 0.000 0.818 473 A HN 0.725 nan 8.150 nan 0.000 0.443 474 L N -0.521 120.763 121.223 0.103 0.000 2.013 474 L HA -0.196 4.140 4.340 -0.007 0.000 0.212 474 L C 2.868 179.896 176.870 0.263 0.000 1.073 474 L CA 1.329 56.291 54.840 0.202 0.000 0.753 474 L CB -0.883 41.278 42.059 0.169 0.000 0.890 474 L HN 0.494 nan 8.230 nan 0.000 0.432 475 G N -0.137 108.760 108.800 0.162 0.000 2.476 475 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.218 475 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.218 475 G C 1.534 176.474 174.900 0.066 0.000 1.164 475 G CA 0.553 45.713 45.100 0.100 0.000 0.768 475 G HN 0.111 nan 8.290 nan 0.000 0.560 476 L N 0.422 121.686 121.223 0.067 0.000 1.951 476 L HA -0.160 4.176 4.340 -0.007 0.000 0.222 476 L C 3.041 179.941 176.870 0.051 0.000 1.078 476 L CA 1.932 56.802 54.840 0.049 0.000 0.778 476 L CB -1.140 40.943 42.059 0.041 0.000 0.893 476 L HN 0.260 nan 8.230 nan 0.000 0.436 477 I N -0.484 120.139 120.570 0.089 0.000 2.113 477 I HA -0.389 3.776 4.170 -0.007 0.000 0.242 477 I C 2.581 178.735 176.117 0.062 0.000 1.057 477 I CA 1.240 62.606 61.300 0.110 0.000 1.314 477 I CB -0.513 37.609 38.000 0.204 0.000 1.022 477 I HN 0.270 nan 8.210 nan 0.000 0.408 478 L N 1.215 122.417 121.223 -0.034 0.000 2.021 478 L HA -0.272 4.064 4.340 -0.007 0.000 0.215 478 L C 2.551 179.331 176.870 -0.150 0.000 1.074 478 L CA 2.381 56.977 54.840 -0.408 0.000 0.760 478 L CB -0.941 40.628 42.059 -0.815 0.000 0.889 478 L HN 0.259 nan 8.230 nan 0.000 0.433 479 A N -0.995 121.800 122.820 -0.043 0.000 1.877 479 A HA -0.284 4.032 4.320 -0.007 0.000 0.216 479 A C 2.331 179.887 177.584 -0.046 0.000 1.186 479 A CA 1.794 53.843 52.037 0.019 0.000 0.620 479 A CB -0.846 18.191 19.000 0.062 0.000 0.822 479 A HN 0.630 nan 8.150 nan 0.000 0.443 480 E N -0.704 119.478 120.200 -0.030 0.000 2.160 480 E HA -0.131 4.215 4.350 -0.007 0.000 0.195 480 E C 1.278 177.850 176.600 -0.046 0.000 0.991 480 E CA 0.786 57.163 56.400 -0.038 0.000 0.810 480 E CB -0.148 29.543 29.700 -0.015 0.000 0.742 480 E HN 0.559 nan 8.360 nan 0.000 0.466 481 L N 1.189 122.392 121.223 -0.033 0.000 2.737 481 L HA 0.262 4.598 4.340 -0.007 0.000 0.236 481 L C -0.300 176.542 176.870 -0.046 0.000 1.219 481 L CA -0.160 54.668 54.840 -0.019 0.000 1.021 481 L CB 0.209 42.288 42.059 0.034 0.000 1.291 481 L HN 0.085 nan 8.230 nan 0.000 0.470 502 I N 1.774 122.355 120.570 0.019 0.000 2.339 502 I HA 0.377 4.543 4.170 -0.007 0.000 0.290 502 I C -0.437 175.697 176.117 0.029 0.000 0.994 502 I CA -0.653 60.658 61.300 0.019 0.000 1.191 502 I CB 1.638 39.647 38.000 0.015 0.000 1.343 502 I HN 0.234 nan 8.210 nan 0.000 0.458 503 I N 4.912 125.499 120.570 0.029 0.000 2.668 503 I HA 0.015 4.181 4.170 -0.007 0.000 0.285 503 I C 0.878 177.024 176.117 0.048 0.000 1.168 503 I CA 0.875 62.200 61.300 0.042 0.000 1.424 503 I CB 0.147 38.157 38.000 0.017 0.000 1.377 503 I HN 0.561 nan 8.210 nan 0.000 0.560 504 S N 3.163 118.922 115.700 0.098 0.000 2.672 504 S HA 0.418 4.884 4.470 -0.007 0.000 0.276 504 S C -0.308 174.362 174.600 0.117 0.000 1.207 504 S CA -0.798 57.467 58.200 0.108 0.000 1.002 504 S CB 0.632 63.909 63.200 0.129 0.000 0.998 504 S HN 0.711 nan 8.310 nan 0.000 0.542 505 D N 1.671 122.125 120.400 0.090 0.000 2.863 505 D HA 0.305 4.941 4.640 -0.007 0.000 0.323 505 D C 0.659 177.021 176.300 0.104 0.000 1.286 505 D CA -0.293 53.737 54.000 0.051 0.000 0.921 505 D CB -0.192 40.612 40.800 0.006 0.000 1.024 505 D HN 0.451 nan 8.370 nan 0.000 0.505 506 I N -1.369 119.357 120.570 0.261 0.000 2.681 506 I HA 0.201 4.367 4.170 -0.007 0.000 0.247 506 I C 0.299 176.596 176.117 0.300 0.000 1.091 506 I CA -0.151 61.299 61.300 0.249 0.000 1.442 506 I CB -0.268 37.842 38.000 0.184 0.000 1.219 506 I HN -0.007 nan 8.210 nan 0.000 0.451 507 F N 2.322 122.241 119.950 -0.052 0.000 2.425 507 F HA 0.465 4.988 4.527 -0.007 0.000 0.331 507 F C 0.155 175.903 175.800 -0.088 0.000 1.085 507 F CA -3.032 54.925 58.000 -0.071 0.000 1.028 507 F CB -0.481 38.474 39.000 -0.075 0.000 1.177 507 F HN 0.074 nan 8.300 nan 0.000 0.487 508 D N 0.459 120.799 120.400 -0.100 0.000 2.563 508 D HA -0.049 4.587 4.640 -0.007 0.000 0.229 508 D C 1.157 177.280 176.300 -0.296 0.000 1.159 508 D CA 0.607 54.491 54.000 -0.192 0.000 0.869 508 D CB 0.310 40.999 40.800 -0.185 0.000 1.203 508 D HN 0.898 nan 8.370 nan 0.000 0.478 509 K N 2.445 122.715 120.400 -0.216 0.000 2.362 509 K HA -0.249 4.067 4.320 -0.007 0.000 0.202 509 K C 2.008 178.494 176.600 -0.190 0.000 1.045 509 K CA 2.046 58.217 56.287 -0.192 0.000 0.936 509 K CB -0.677 31.751 32.500 -0.121 0.000 0.747 509 K HN 0.588 nan 8.250 nan 0.000 0.467 510 K N 0.367 120.620 120.400 -0.245 0.000 1.987 510 K HA -0.221 4.094 4.320 -0.007 0.000 0.216 510 K C 2.297 178.772 176.600 -0.209 0.000 1.051 510 K CA 2.250 58.367 56.287 -0.282 0.000 0.942 510 K CB -0.123 32.009 32.500 -0.614 0.000 0.722 510 K HN 0.645 nan 8.250 nan 0.000 0.444 511 E N -0.205 119.777 120.200 -0.363 0.000 2.017 511 E HA -0.208 4.138 4.350 -0.007 0.000 0.193 511 E C 2.336 178.763 176.600 -0.288 0.000 0.997 511 E CA 2.059 58.297 56.400 -0.270 0.000 0.804 511 E CB -0.233 29.222 29.700 -0.408 0.000 0.757 511 E HN 0.360 nan 8.360 nan 0.000 0.448 512 K N 0.758 120.865 120.400 -0.488 0.000 2.032 512 K HA -0.282 4.034 4.320 -0.007 0.000 0.218 512 K C 2.306 178.812 176.600 -0.158 0.000 1.054 512 K CA 2.609 58.674 56.287 -0.370 0.000 0.941 512 K CB -2.323 29.979 32.500 -0.329 0.000 0.720 512 K HN 0.451 nan 8.250 nan 0.000 0.449 513 T N -0.806 113.687 114.554 -0.102 0.000 2.881 513 T HA -0.051 4.294 4.350 -0.007 0.000 0.270 513 T C 1.969 176.674 174.700 0.007 0.000 1.068 513 T CA 1.347 63.426 62.100 -0.035 0.000 1.131 513 T CB -0.197 68.661 68.868 -0.018 0.000 0.871 513 T HN 0.305 nan 8.240 nan 0.000 0.479 514 L N 0.830 122.075 121.223 0.038 0.000 2.044 514 L HA 0.244 4.580 4.340 -0.007 0.000 0.205 514 L C 2.326 179.218 176.870 0.037 0.000 1.075 514 L CA 1.337 56.217 54.840 0.066 0.000 0.747 514 L CB -0.795 41.346 42.059 0.136 0.000 0.903 514 L HN 0.257 nan 8.230 nan 0.000 0.435 515 L N -0.479 120.753 121.223 0.015 0.000 1.989 515 L HA -0.298 4.037 4.340 -0.007 0.000 0.211 515 L C 3.106 179.985 176.870 0.015 0.000 1.071 515 L CA 2.022 56.871 54.840 0.016 0.000 0.749 515 L CB -1.569 40.497 42.059 0.012 0.000 0.890 515 L HN 0.472 nan 8.230 nan 0.000 0.431 516 Q N 0.605 120.405 119.800 -0.000 0.000 2.096 516 Q HA -0.350 3.986 4.340 -0.007 0.000 0.208 516 Q C 2.486 178.493 176.000 0.011 0.000 0.993 516 Q CA 3.269 59.073 55.803 0.002 0.000 0.862 516 Q CB -1.315 27.418 28.738 -0.009 0.000 0.915 516 Q HN 0.614 nan 8.270 nan 0.000 0.416 517 K N -0.288 120.121 120.400 0.016 0.000 2.025 517 K HA 0.273 4.589 4.320 -0.007 0.000 0.207 517 K C 2.720 179.335 176.600 0.026 0.000 1.049 517 K CA 2.743 59.042 56.287 0.020 0.000 0.933 517 K CB -1.801 30.713 32.500 0.023 0.000 0.714 517 K HN 1.282 nan 8.250 nan 0.000 0.438 518 L N 0.557 121.801 121.223 0.035 0.000 1.970 518 L HA 0.214 4.549 4.340 -0.007 0.000 0.212 518 L C 2.138 179.030 176.870 0.036 0.000 1.071 518 L CA 2.089 56.955 54.840 0.044 0.000 0.751 518 L CB -1.674 40.422 42.059 0.063 0.000 0.889 518 L HN 0.698 nan 8.230 nan 0.000 0.432 519 L N 0.851 122.094 121.223 0.033 0.000 2.536 519 L HA 0.594 4.929 4.340 -0.007 0.000 0.242 519 L C 0.334 177.216 176.870 0.020 0.000 1.280 519 L CA -0.269 54.588 54.840 0.027 0.000 1.221 519 L CB -0.749 41.328 42.059 0.029 0.000 1.449 519 L HN 0.463 nan 8.230 nan 0.000 0.405 520 S N -1.568 114.143 115.700 0.017 0.000 2.648 520 S HA 0.675 5.141 4.470 -0.007 0.000 0.305 520 S C 0.905 175.511 174.600 0.009 0.000 1.094 520 S CA -0.865 57.342 58.200 0.012 0.000 0.983 520 S CB 2.117 65.324 63.200 0.011 0.000 1.101 520 S HN 0.222 nan 8.310 nan 0.000 0.514 521 K N 1.327 121.731 120.400 0.007 0.000 1.990 521 K HA -0.049 4.267 4.320 -0.007 0.000 0.225 521 K C 1.213 177.815 176.600 0.004 0.000 1.053 521 K CA 2.399 58.689 56.287 0.005 0.000 0.982 521 K CB -1.268 31.234 32.500 0.003 0.000 0.734 521 K HN 0.900 nan 8.250 nan 0.000 0.448 522 K N 1.279 121.681 120.400 0.003 0.000 2.382 522 K HA 0.063 4.379 4.320 -0.007 0.000 0.275 522 K C -2.051 174.550 176.600 0.002 0.000 1.009 522 K CA -0.662 55.626 56.287 0.001 0.000 0.970 522 K CB -0.526 31.974 32.500 0.001 0.000 0.934 522 K HN 0.097 nan 8.250 nan 0.000 0.479 523 P HA -0.145 nan 4.420 nan 0.000 0.218 523 P C 0.995 178.294 177.300 -0.002 0.000 1.152 523 P CA 1.034 64.132 63.100 -0.002 0.000 0.826 523 P CB 0.432 32.127 31.700 -0.008 0.000 0.790 524 E N -0.083 120.115 120.200 -0.003 0.000 2.371 524 E HA -0.146 4.199 4.350 -0.007 0.000 0.194 524 E C 1.176 177.778 176.600 0.003 0.000 1.012 524 E CA 0.824 57.223 56.400 -0.003 0.000 0.860 524 E CB -1.059 28.637 29.700 -0.006 0.000 0.811 524 E HN 0.118 nan 8.360 nan 0.000 0.502 525 D N 1.412 121.814 120.400 0.004 0.000 2.221 525 D HA -0.103 4.533 4.640 -0.007 0.000 0.204 525 D C 0.909 177.216 176.300 0.012 0.000 0.982 525 D CA 1.415 55.419 54.000 0.007 0.000 0.857 525 D CB -0.175 40.629 40.800 0.007 0.000 0.934 525 D HN 0.287 nan 8.370 nan 0.000 0.475 526 R N 1.221 121.729 120.500 0.015 0.000 2.347 526 R HA 0.338 4.674 4.340 -0.007 0.000 0.304 526 R C -2.351 173.964 176.300 0.024 0.000 1.072 526 R CA -1.227 54.887 56.100 0.023 0.000 0.980 526 R CB -0.927 29.389 30.300 0.027 0.000 0.986 526 R HN 0.182 nan 8.270 nan 0.000 0.448 527 P HA 0.026 nan 4.420 nan 0.000 0.271 527 P C -0.815 176.507 177.300 0.036 0.000 1.218 527 P CA -0.334 62.782 63.100 0.027 0.000 0.780 527 P CB 0.497 32.213 31.700 0.027 0.000 0.901 528 N N -0.109 118.610 118.700 0.031 0.000 2.340 528 N HA -0.012 4.724 4.740 -0.007 0.000 0.236 528 N C 1.692 177.227 175.510 0.042 0.000 1.296 528 N CA 0.364 53.443 53.050 0.047 0.000 0.896 528 N CB 0.187 38.696 38.487 0.036 0.000 1.127 528 N HN 0.470 nan 8.380 nan 0.000 0.442 529 T N -2.041 112.545 114.554 0.053 0.000 2.699 529 T HA -0.263 4.082 4.350 -0.007 0.000 0.268 529 T C 1.919 176.603 174.700 -0.027 0.000 1.036 529 T CA 1.728 63.821 62.100 -0.011 0.000 1.147 529 T CB -0.630 68.190 68.868 -0.079 0.000 0.862 529 T HN 0.597 nan 8.240 nan 0.000 0.446 530 S N 1.857 117.550 115.700 -0.012 0.000 2.368 530 S HA -0.155 4.311 4.470 -0.007 0.000 0.225 530 S C 2.057 176.642 174.600 -0.025 0.000 1.030 530 S CA 1.253 59.441 58.200 -0.020 0.000 0.999 530 S CB -0.667 62.529 63.200 -0.008 0.000 0.844 530 S HN 0.653 nan 8.310 nan 0.000 0.459 531 E N 1.063 121.255 120.200 -0.013 0.000 2.160 531 E HA -0.102 4.244 4.350 -0.007 0.000 0.195 531 E C 1.855 178.435 176.600 -0.033 0.000 0.991 531 E CA 1.302 57.692 56.400 -0.017 0.000 0.810 531 E CB -0.323 29.376 29.700 -0.001 0.000 0.742 531 E HN 0.679 nan 8.360 nan 0.000 0.466 532 I N 0.210 120.766 120.570 -0.023 0.000 2.252 532 I HA -0.246 3.920 4.170 -0.007 0.000 0.245 532 I C 1.959 178.026 176.117 -0.082 0.000 1.102 532 I CA 0.338 61.623 61.300 -0.026 0.000 1.385 532 I CB -0.134 37.888 38.000 0.036 0.000 1.064 532 I HN 0.186 nan 8.210 nan 0.000 0.414 533 L N 0.672 121.849 121.223 -0.076 0.000 1.994 533 L HA -0.155 4.180 4.340 -0.007 0.000 0.208 533 L C 2.619 179.425 176.870 -0.107 0.000 1.071 533 L CA 1.711 56.498 54.840 -0.089 0.000 0.745 533 L CB -1.281 40.740 42.059 -0.063 0.000 0.892 533 L HN 0.170 nan 8.230 nan 0.000 0.431 534 R N -0.995 119.455 120.500 -0.085 0.000 2.133 534 R HA -0.220 4.116 4.340 -0.007 0.000 0.245 534 R C 2.057 178.270 176.300 -0.144 0.000 1.137 534 R CA 2.270 58.321 56.100 -0.083 0.000 0.947 534 R CB -0.950 29.318 30.300 -0.052 0.000 0.865 534 R HN 0.411 nan 8.270 nan 0.000 0.437 535 T N 1.247 115.680 114.554 -0.202 0.000 2.777 535 T HA -0.086 4.259 4.350 -0.007 0.000 0.266 535 T C 1.631 175.867 174.700 -0.773 0.000 1.040 535 T CA 0.802 62.691 62.100 -0.352 0.000 1.141 535 T CB -0.174 68.525 68.868 -0.280 0.000 0.868 535 T HN 0.047 nan 8.240 nan 0.000 0.444 536 L N 1.459 122.284 121.223 -0.663 0.000 2.291 536 L HA 0.046 4.382 4.340 -0.007 0.000 0.214 536 L C 2.269 178.929 176.870 -0.349 0.000 1.120 536 L CA 1.589 56.003 54.840 -0.709 0.000 0.799 536 L CB -1.385 40.474 42.059 -0.334 0.000 0.925 536 L HN 0.192 nan 8.230 nan 0.000 0.446 537 T N -1.334 113.086 114.554 -0.224 0.000 2.770 537 T HA -0.118 4.227 4.350 -0.007 0.000 0.263 537 T C 2.014 176.686 174.700 -0.045 0.000 1.039 537 T CA 1.428 63.473 62.100 -0.091 0.000 1.142 537 T CB -0.346 68.487 68.868 -0.058 0.000 0.868 537 T HN 0.164 nan 8.240 nan 0.000 0.435 538 V N 0.393 120.258 119.914 -0.081 0.000 2.453 538 V HA -0.140 3.976 4.120 -0.007 0.000 0.252 538 V C 0.677 176.922 176.094 0.251 0.000 1.068 538 V CA 0.852 63.185 62.300 0.055 0.000 1.070 538 V CB -0.672 31.192 31.823 0.068 0.000 0.664 538 V HN 0.562 nan 8.190 nan 0.000 0.461 539 W N 0.951 122.265 121.300 0.024 0.000 2.481 539 W HA 0.449 5.104 4.660 -0.007 0.000 0.320 539 W C 1.086 177.620 176.519 0.025 0.000 1.209 539 W CA -1.013 56.346 57.345 0.022 0.000 1.400 539 W CB -0.019 29.456 29.460 0.026 0.000 1.361 539 W HN 0.133 nan 8.180 nan 0.000 0.456 540 K N 1.230 121.760 120.400 0.217 0.000 2.511 540 K HA 0.067 4.383 4.320 -0.007 0.000 0.206 540 K C 0.687 177.346 176.600 0.099 0.000 1.333 540 K CA 0.166 56.530 56.287 0.128 0.000 0.957 540 K CB 0.398 32.953 32.500 0.092 0.000 1.172 540 K HN -0.062 nan 8.250 nan 0.000 0.547 541 K N 0.000 120.455 120.400 0.091 0.000 2.780 541 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 541 K CA 0.000 56.322 56.287 0.058 0.000 0.838 541 K CB 0.000 32.523 32.500 0.038 0.000 1.064 541 K HN 0.000 nan 8.250 nan 0.000 0.543