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 2re1_1_A DATA FIRST_RESID 253 DATA SEQUENCE AVTGIAFDKN QARINVRGVP DKPGVAYQIL GAVADANIEV DXIIQNXXXX DATA SEQUENCE GTTDFSFTVP RGDYKQTLEI LSERQDSIGA ASIDGDDTVC KVSAVGLGXR DATA SEQUENCE SHVGVAAKIF RTLAEEGINI QXISTSEIKV SVLIDEKYXE LATRVLHKAF DATA SEQUENCE NL 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 253 A HA 0.000 nan 4.320 nan 0.000 0.244 253 A C 0.000 177.538 177.584 -0.077 0.000 1.274 253 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 253 A CB 0.000 19.012 19.000 0.020 0.000 0.831 254 V N 2.498 122.344 119.914 -0.115 0.000 2.378 254 V HA 0.508 4.628 4.120 -0.000 0.000 0.288 254 V C 1.128 177.134 176.094 -0.147 0.000 1.016 254 V CA 0.528 62.681 62.300 -0.245 0.000 0.840 254 V CB 0.911 32.340 31.823 -0.657 0.000 0.994 254 V HN 0.980 nan 8.190 nan 0.000 0.431 255 T N 0.807 115.294 114.554 -0.112 0.000 2.990 255 T HA 0.384 4.734 4.350 -0.000 0.000 0.249 255 T C 0.685 175.363 174.700 -0.038 0.000 1.039 255 T CA 0.579 62.644 62.100 -0.057 0.000 1.036 255 T CB 0.658 69.504 68.868 -0.036 0.000 0.994 255 T HN 0.871 nan 8.240 nan 0.000 0.489 256 G N 0.825 109.597 108.800 -0.048 0.000 2.690 256 G HA2 0.616 4.576 3.960 -0.000 0.000 0.291 256 G HA3 0.616 4.576 3.960 -0.000 0.000 0.291 256 G C -1.657 173.251 174.900 0.013 0.000 1.403 256 G CA -0.818 44.285 45.100 0.006 0.000 0.864 256 G HN 0.228 nan 8.290 nan 0.000 0.480 257 I N 1.367 121.995 120.570 0.096 0.000 2.382 257 I HA 0.551 4.720 4.170 -0.000 0.000 0.286 257 I C 0.454 176.652 176.117 0.136 0.000 1.002 257 I CA -0.904 60.468 61.300 0.122 0.000 1.135 257 I CB 0.848 38.970 38.000 0.203 0.000 1.288 257 I HN 0.618 nan 8.210 nan 0.000 0.448 258 A N 7.173 130.036 122.820 0.071 0.000 2.294 258 A HA 0.970 5.290 4.320 -0.000 0.000 0.330 258 A C -0.839 176.801 177.584 0.092 0.000 1.133 258 A CA -0.315 51.711 52.037 -0.017 0.000 0.836 258 A CB 1.226 20.175 19.000 -0.084 0.000 1.190 258 A HN 0.607 nan 8.150 nan 0.000 0.492 259 F N -0.938 119.014 119.950 0.004 0.000 2.645 259 F HA 0.788 5.315 4.527 -0.000 0.000 0.310 259 F C -1.263 174.536 175.800 -0.003 0.000 1.102 259 F CA -1.171 56.830 58.000 0.002 0.000 0.952 259 F CB 1.842 40.845 39.000 0.005 0.000 1.326 259 F HN 0.520 nan 8.300 nan 0.000 0.456 260 D N 0.803 121.314 120.400 0.185 0.000 2.484 260 D HA 0.157 4.796 4.640 -0.000 0.000 0.206 260 D C -0.791 175.567 176.300 0.097 0.000 1.322 260 D CA -0.478 53.562 54.000 0.067 0.000 0.913 260 D CB 1.820 42.611 40.800 -0.016 0.000 1.559 260 D HN 0.758 nan 8.370 nan 0.000 0.565 261 K N 2.556 123.016 120.400 0.101 0.000 2.400 261 K HA 0.050 4.370 4.320 -0.000 0.000 0.194 261 K C 0.548 177.159 176.600 0.019 0.000 1.033 261 K CA -0.048 56.276 56.287 0.062 0.000 1.021 261 K CB 0.128 32.669 32.500 0.068 0.000 0.808 261 K HN 0.245 nan 8.250 nan 0.000 0.505 262 N N 2.024 120.734 118.700 0.016 0.000 3.243 262 N HA -0.026 4.713 4.740 -0.000 0.000 0.310 262 N C -1.177 174.332 175.510 -0.003 0.000 1.313 262 N CA 0.212 53.265 53.050 0.004 0.000 1.204 262 N CB 0.109 38.601 38.487 0.007 0.000 1.483 262 N HN 0.064 nan 8.380 nan 0.000 0.553 263 Q N 0.196 119.983 119.800 -0.022 0.000 2.397 263 Q HA 0.717 5.056 4.340 -0.000 0.000 0.275 263 Q C -1.363 174.582 176.000 -0.092 0.000 1.090 263 Q CA -0.898 54.885 55.803 -0.034 0.000 0.809 263 Q CB 2.289 31.012 28.738 -0.025 0.000 1.362 263 Q HN 0.338 nan 8.270 nan 0.000 0.431 264 A N 1.689 124.448 122.820 -0.102 0.000 2.427 264 A HA 0.634 4.953 4.320 -0.000 0.000 0.298 264 A C -0.919 176.568 177.584 -0.161 0.000 1.036 264 A CA -0.697 51.206 52.037 -0.223 0.000 0.701 264 A CB 1.501 20.327 19.000 -0.290 0.000 1.250 264 A HN 0.661 nan 8.150 nan 0.000 0.412 265 R N 2.048 122.434 120.500 -0.190 0.000 2.410 265 R HA 0.738 5.077 4.340 -0.000 0.000 0.288 265 R C -1.369 174.851 176.300 -0.133 0.000 1.051 265 R CA -0.250 55.765 56.100 -0.142 0.000 1.021 265 R CB 0.544 30.785 30.300 -0.099 0.000 1.032 265 R HN 0.627 nan 8.270 nan 0.000 0.481 266 I N 3.567 123.960 120.570 -0.294 0.000 2.499 266 I HA 0.289 4.458 4.170 -0.000 0.000 0.288 266 I C -0.943 175.036 176.117 -0.231 0.000 1.048 266 I CA -0.886 60.213 61.300 -0.334 0.000 1.062 266 I CB 2.195 39.782 38.000 -0.689 0.000 1.238 266 I HN 0.645 nan 8.210 nan 0.000 0.426 267 N N 5.950 124.626 118.700 -0.041 0.000 2.342 267 N HA 0.487 5.226 4.740 -0.000 0.000 0.293 267 N C -1.136 174.443 175.510 0.114 0.000 1.026 267 N CA -0.489 52.599 53.050 0.064 0.000 0.857 267 N CB 2.998 41.518 38.487 0.055 0.000 1.256 267 N HN 0.124 nan 8.380 nan 0.000 0.484 268 V N 3.070 123.105 119.914 0.202 0.000 2.334 268 V HA 0.395 4.514 4.120 -0.000 0.000 0.281 268 V C 0.195 176.378 176.094 0.148 0.000 1.016 268 V CA -0.756 61.648 62.300 0.172 0.000 0.832 268 V CB 1.082 33.024 31.823 0.199 0.000 0.999 268 V HN 0.436 nan 8.190 nan 0.000 0.439 269 R N 2.939 123.495 120.500 0.094 0.000 2.474 269 R HA 0.530 4.870 4.340 -0.000 0.000 0.295 269 R C 0.896 177.234 176.300 0.064 0.000 0.980 269 R CA -0.131 56.016 56.100 0.079 0.000 0.934 269 R CB 1.555 31.890 30.300 0.058 0.000 1.101 269 R HN 1.036 nan 8.270 nan 0.000 0.469 270 G N 1.498 110.336 108.800 0.064 0.000 2.386 270 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.295 270 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.295 270 G C -0.076 174.850 174.900 0.044 0.000 0.979 270 G CA 0.157 45.287 45.100 0.050 0.000 1.193 270 G HN 0.324 nan 8.290 nan 0.000 0.508 271 V N 1.356 121.302 119.914 0.053 0.000 2.481 271 V HA 0.389 4.509 4.120 -0.000 0.000 0.286 271 V C -1.357 174.759 176.094 0.036 0.000 1.042 271 V CA -1.902 60.419 62.300 0.035 0.000 0.928 271 V CB 1.694 33.534 31.823 0.029 0.000 0.986 271 V HN 0.240 nan 8.190 nan 0.000 0.462 272 P HA -0.034 nan 4.420 nan 0.000 0.261 272 P C -0.521 176.797 177.300 0.030 0.000 1.173 272 P CA 0.293 63.407 63.100 0.022 0.000 0.760 272 P CB 0.197 31.905 31.700 0.013 0.000 0.783 273 D N 3.531 123.952 120.400 0.035 0.000 2.470 273 D HA 0.115 4.755 4.640 -0.000 0.000 0.226 273 D C -0.039 176.281 176.300 0.034 0.000 1.196 273 D CA -0.222 53.803 54.000 0.042 0.000 0.979 273 D CB -0.222 40.604 40.800 0.044 0.000 1.059 273 D HN 0.213 nan 8.370 nan 0.000 0.515 274 K N 1.478 121.897 120.400 0.032 0.000 2.443 274 K HA 0.727 5.047 4.320 -0.000 0.000 0.251 274 K C -2.836 173.784 176.600 0.033 0.000 0.972 274 K CA -1.997 54.306 56.287 0.027 0.000 0.833 274 K CB 1.011 33.523 32.500 0.020 0.000 1.317 274 K HN -0.102 nan 8.250 nan 0.000 0.441 275 P HA 0.063 nan 4.420 nan 0.000 0.270 275 P C 0.598 177.922 177.300 0.040 0.000 1.227 275 P CA 0.964 64.085 63.100 0.035 0.000 0.788 275 P CB 0.369 32.084 31.700 0.024 0.000 0.926 276 G N -0.901 107.933 108.800 0.056 0.000 2.267 276 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.257 276 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.257 276 G C 1.076 176.020 174.900 0.073 0.000 0.998 276 G CA 0.363 45.518 45.100 0.092 0.000 0.620 276 G HN 0.399 nan 8.290 nan 0.000 0.529 277 V N 1.364 121.291 119.914 0.022 0.000 2.255 277 V HA -0.048 4.071 4.120 -0.000 0.000 0.247 277 V C 3.328 179.331 176.094 -0.151 0.000 1.051 277 V CA 3.207 65.477 62.300 -0.051 0.000 1.018 277 V CB -1.276 30.531 31.823 -0.027 0.000 0.641 277 V HN 1.042 nan 8.190 nan 0.000 0.445 278 A N -0.647 122.127 122.820 -0.076 0.000 1.873 278 A HA -0.328 3.991 4.320 -0.000 0.000 0.218 278 A C 2.197 179.708 177.584 -0.122 0.000 1.193 278 A CA 2.446 54.399 52.037 -0.139 0.000 0.629 278 A CB -0.986 18.159 19.000 0.242 0.000 0.826 278 A HN 0.660 nan 8.150 nan 0.000 0.447 279 Y N 0.858 121.095 120.300 -0.104 0.000 2.114 279 Y HA -0.299 4.251 4.550 -0.000 0.000 0.282 279 Y C 2.525 178.347 175.900 -0.131 0.000 1.165 279 Y CA 2.247 60.293 58.100 -0.091 0.000 1.148 279 Y CB -0.687 37.741 38.460 -0.054 0.000 0.972 279 Y HN 0.473 nan 8.280 nan 0.000 0.504 280 Q N -0.108 119.492 119.800 -0.334 0.000 2.030 280 Q HA -0.223 4.116 4.340 -0.000 0.000 0.204 280 Q C 2.458 178.225 176.000 -0.389 0.000 0.986 280 Q CA 2.317 57.863 55.803 -0.429 0.000 0.843 280 Q CB -0.424 28.169 28.738 -0.243 0.000 0.904 280 Q HN 0.568 nan 8.270 nan 0.000 0.420 281 I N 0.655 120.991 120.570 -0.390 0.000 2.099 281 I HA -0.318 3.852 4.170 -0.000 0.000 0.239 281 I C 2.407 178.311 176.117 -0.355 0.000 1.066 281 I CA 1.163 62.225 61.300 -0.396 0.000 1.324 281 I CB -0.279 37.316 38.000 -0.676 0.000 1.037 281 I HN 0.208 nan 8.210 nan 0.000 0.401 282 L N 0.101 121.110 121.223 -0.356 0.000 2.044 282 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 282 L C 2.692 179.445 176.870 -0.196 0.000 1.075 282 L CA 1.791 56.470 54.840 -0.269 0.000 0.747 282 L CB -1.409 40.574 42.059 -0.127 0.000 0.903 282 L HN 0.353 nan 8.230 nan 0.000 0.435 283 G N -0.160 108.492 108.800 -0.248 0.000 2.469 283 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.219 283 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.219 283 G C 1.749 176.534 174.900 -0.191 0.000 1.150 283 G CA 1.031 45.983 45.100 -0.247 0.000 0.763 283 G HN 0.498 nan 8.290 nan 0.000 0.561 284 A N 0.015 122.705 122.820 -0.216 0.000 1.883 284 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 284 A C 2.626 180.164 177.584 -0.075 0.000 1.186 284 A CA 2.039 53.995 52.037 -0.135 0.000 0.624 284 A CB -0.691 18.233 19.000 -0.128 0.000 0.822 284 A HN 0.308 nan 8.150 nan 0.000 0.444 285 V N -0.438 119.429 119.914 -0.078 0.000 2.427 285 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 285 V C 2.859 178.946 176.094 -0.011 0.000 1.051 285 V CA 1.792 64.079 62.300 -0.020 0.000 1.048 285 V CB -0.988 30.805 31.823 -0.049 0.000 0.666 285 V HN 0.602 nan 8.190 nan 0.000 0.456 286 A N -0.475 122.326 122.820 -0.033 0.000 2.206 286 A HA -0.092 4.228 4.320 -0.000 0.000 0.211 286 A C 1.576 179.160 177.584 -0.001 0.000 1.158 286 A CA 1.276 53.308 52.037 -0.007 0.000 0.761 286 A CB -0.366 18.633 19.000 -0.001 0.000 0.801 286 A HN 0.548 nan 8.150 nan 0.000 0.473 287 D N -0.705 119.688 120.400 -0.012 0.000 2.360 287 D HA 0.260 4.900 4.640 -0.000 0.000 0.210 287 D C 1.586 177.885 176.300 -0.001 0.000 1.047 287 D CA 0.861 54.857 54.000 -0.006 0.000 0.854 287 D CB 0.204 40.994 40.800 -0.017 0.000 0.936 287 D HN 0.377 nan 8.370 nan 0.000 0.514 288 A N 0.380 123.202 122.820 0.003 0.000 2.275 288 A HA 0.031 4.351 4.320 -0.000 0.000 0.212 288 A C 0.917 178.512 177.584 0.018 0.000 1.201 288 A CA -0.061 51.982 52.037 0.011 0.000 0.843 288 A CB -0.222 18.788 19.000 0.016 0.000 0.873 288 A HN 0.136 nan 8.150 nan 0.000 0.492 289 N N 0.098 118.809 118.700 0.018 0.000 2.740 289 N HA -0.140 4.600 4.740 -0.000 0.000 0.248 289 N C -0.081 175.449 175.510 0.032 0.000 1.062 289 N CA 1.133 54.196 53.050 0.022 0.000 0.704 289 N CB -1.152 37.346 38.487 0.018 0.000 0.968 289 N HN 0.775 nan 8.380 nan 0.000 0.547 290 I N -1.733 118.863 120.570 0.044 0.000 2.396 290 I HA 0.378 4.548 4.170 -0.000 0.000 0.292 290 I C 0.715 176.873 176.117 0.069 0.000 0.999 290 I CA -0.533 60.804 61.300 0.062 0.000 1.310 290 I CB 1.337 39.388 38.000 0.085 0.000 1.404 290 I HN -0.139 nan 8.210 nan 0.000 0.496 291 E N 4.382 124.623 120.200 0.068 0.000 2.404 291 E HA 0.342 4.692 4.350 -0.000 0.000 0.261 291 E C -0.927 175.737 176.600 0.106 0.000 1.074 291 E CA -0.206 56.235 56.400 0.069 0.000 0.917 291 E CB 2.139 31.872 29.700 0.055 0.000 0.965 291 E HN 0.524 nan 8.360 nan 0.000 0.433 292 V N 2.757 122.734 119.914 0.104 0.000 2.709 292 V HA 0.143 4.263 4.120 -0.000 0.000 0.308 292 V C -0.076 176.093 176.094 0.125 0.000 1.062 292 V CA -0.828 61.569 62.300 0.162 0.000 0.901 292 V CB 2.204 34.101 31.823 0.124 0.000 1.003 292 V HN 0.607 nan 8.190 nan 0.000 0.425 296 I N 4.807 125.235 120.570 -0.237 0.000 2.656 296 I HA 0.485 4.655 4.170 -0.000 0.000 0.292 296 I C -0.879 175.062 176.117 -0.293 0.000 1.144 296 I CA -0.389 60.797 61.300 -0.189 0.000 1.038 296 I CB 2.101 40.055 38.000 -0.078 0.000 1.244 296 I HN 0.626 nan 8.210 nan 0.000 0.420 297 Q N 4.532 124.218 119.800 -0.189 0.000 2.284 297 Q HA 0.301 4.641 4.340 -0.000 0.000 0.269 297 Q C -0.593 175.395 176.000 -0.020 0.000 1.026 297 Q CA -0.502 55.230 55.803 -0.118 0.000 0.831 297 Q CB 2.419 31.087 28.738 -0.116 0.000 1.322 297 Q HN 0.765 nan 8.270 nan 0.000 0.419 304 T N -0.236 114.337 114.554 0.031 0.000 2.862 304 T HA 0.747 5.097 4.350 -0.000 0.000 0.276 304 T C -0.128 174.602 174.700 0.049 0.000 0.974 304 T CA 0.413 62.536 62.100 0.038 0.000 0.966 304 T CB 2.027 70.917 68.868 0.036 0.000 1.072 304 T HN 0.204 nan 8.240 nan 0.000 0.538 305 T N 0.817 115.410 114.554 0.065 0.000 2.821 305 T HA 0.450 4.800 4.350 -0.000 0.000 0.306 305 T C -2.086 172.682 174.700 0.113 0.000 1.313 305 T CA -0.739 61.412 62.100 0.085 0.000 1.012 305 T CB 1.425 70.353 68.868 0.100 0.000 1.298 305 T HN 0.664 nan 8.240 nan 0.000 0.502 306 D N 1.389 121.863 120.400 0.123 0.000 2.481 306 D HA 0.418 5.058 4.640 -0.000 0.000 0.244 306 D C -1.482 174.942 176.300 0.206 0.000 1.057 306 D CA -0.185 53.907 54.000 0.154 0.000 0.848 306 D CB 2.053 42.915 40.800 0.104 0.000 1.388 306 D HN 0.333 nan 8.370 nan 0.000 0.475 307 F N 1.459 121.462 119.950 0.088 0.000 2.434 307 F HA 0.222 4.748 4.527 -0.000 0.000 0.355 307 F C -0.422 175.483 175.800 0.176 0.000 1.115 307 F CA -0.302 57.773 58.000 0.125 0.000 1.010 307 F CB 1.119 40.196 39.000 0.127 0.000 1.234 307 F HN 0.013 nan 8.300 nan 0.000 0.439 308 S N 6.204 121.931 115.700 0.044 0.000 2.509 308 S HA 0.766 5.235 4.470 -0.000 0.000 0.297 308 S C -1.017 173.676 174.600 0.154 0.000 1.118 308 S CA -0.454 57.806 58.200 0.099 0.000 1.074 308 S CB 1.152 64.367 63.200 0.026 0.000 1.038 308 S HN 0.535 nan 8.310 nan 0.000 0.498 309 F N -0.690 119.283 119.950 0.038 0.000 2.662 309 F HA 0.796 5.323 4.527 -0.000 0.000 0.312 309 F C -0.535 175.301 175.800 0.060 0.000 1.113 309 F CA -1.036 56.988 58.000 0.039 0.000 0.951 309 F CB 0.811 39.872 39.000 0.101 0.000 1.344 309 F HN 0.468 nan 8.300 nan 0.000 0.462 310 T N 0.188 114.853 114.554 0.185 0.000 2.888 310 T HA 0.821 5.171 4.350 -0.000 0.000 0.284 310 T C -1.170 173.625 174.700 0.157 0.000 1.017 310 T CA -0.834 61.303 62.100 0.063 0.000 1.022 310 T CB 1.697 70.593 68.868 0.046 0.000 1.013 310 T HN 0.753 nan 8.240 nan 0.000 0.465 311 V N 2.953 122.914 119.914 0.077 0.000 2.925 311 V HA 0.506 4.626 4.120 -0.000 0.000 0.311 311 V C -2.539 173.599 176.094 0.073 0.000 1.104 311 V CA -2.549 59.828 62.300 0.127 0.000 0.954 311 V CB 2.504 34.415 31.823 0.146 0.000 1.022 311 V HN 0.776 nan 8.190 nan 0.000 0.427 312 P HA 0.146 nan 4.420 nan 0.000 0.265 312 P C 0.597 177.924 177.300 0.045 0.000 1.193 312 P CA 0.184 63.312 63.100 0.048 0.000 0.765 312 P CB 0.494 32.224 31.700 0.050 0.000 0.823 313 R N 3.352 123.862 120.500 0.015 0.000 2.119 313 R HA -0.196 4.144 4.340 -0.000 0.000 0.246 313 R C 2.204 178.539 176.300 0.059 0.000 1.146 313 R CA 2.289 58.390 56.100 0.001 0.000 0.962 313 R CB -1.156 29.127 30.300 -0.029 0.000 0.863 313 R HN 0.709 nan 8.270 nan 0.000 0.442 314 G N -0.458 108.374 108.800 0.054 0.000 2.527 314 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.219 314 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.219 314 G C 0.495 175.444 174.900 0.081 0.000 1.117 314 G CA 0.906 46.043 45.100 0.062 0.000 0.759 314 G HN 0.377 nan 8.290 nan 0.000 0.556 315 D N -1.470 118.991 120.400 0.100 0.000 2.402 315 D HA 0.089 4.729 4.640 -0.000 0.000 0.216 315 D C 1.230 177.614 176.300 0.140 0.000 1.128 315 D CA -0.535 53.527 54.000 0.102 0.000 0.833 315 D CB 0.158 41.017 40.800 0.097 0.000 0.971 315 D HN 0.258 nan 8.370 nan 0.000 0.503 316 Y N 2.391 122.692 120.300 0.003 0.000 2.097 316 Y HA -0.221 4.329 4.550 -0.000 0.000 0.282 316 Y C 2.217 178.112 175.900 -0.008 0.000 1.152 316 Y CA 1.665 59.757 58.100 -0.014 0.000 1.136 316 Y CB 0.057 38.504 38.460 -0.022 0.000 0.975 316 Y HN -0.169 nan 8.280 nan 0.000 0.498 317 K N -0.177 120.170 120.400 -0.089 0.000 2.026 317 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 317 K C 2.374 178.904 176.600 -0.116 0.000 1.048 317 K CA 1.698 57.880 56.287 -0.175 0.000 0.929 317 K CB -0.272 32.187 32.500 -0.068 0.000 0.713 317 K HN 0.482 nan 8.250 nan 0.000 0.439 318 Q N -0.108 119.668 119.800 -0.040 0.000 2.020 318 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 318 Q C 1.765 177.756 176.000 -0.014 0.000 0.982 318 Q CA 2.323 58.115 55.803 -0.017 0.000 0.838 318 Q CB -0.065 28.680 28.738 0.012 0.000 0.899 318 Q HN 0.363 nan 8.270 nan 0.000 0.423 319 T N 1.796 116.356 114.554 0.010 0.000 2.665 319 T HA -0.198 4.151 4.350 -0.000 0.000 0.268 319 T C 1.875 176.571 174.700 -0.006 0.000 1.035 319 T CA 1.550 63.680 62.100 0.050 0.000 1.151 319 T CB -0.385 68.551 68.868 0.114 0.000 0.862 319 T HN 0.249 nan 8.240 nan 0.000 0.438 320 L N 0.532 121.685 121.223 -0.116 0.000 2.079 320 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 320 L C 2.718 179.537 176.870 -0.085 0.000 1.081 320 L CA 1.449 56.203 54.840 -0.142 0.000 0.752 320 L CB -0.568 41.314 42.059 -0.295 0.000 0.896 320 L HN 0.333 nan 8.230 nan 0.000 0.433 321 E N -0.137 120.016 120.200 -0.077 0.000 2.152 321 E HA -0.162 4.187 4.350 -0.000 0.000 0.192 321 E C 2.184 178.767 176.600 -0.029 0.000 0.983 321 E CA 0.732 57.102 56.400 -0.050 0.000 0.818 321 E CB 0.036 29.709 29.700 -0.046 0.000 0.758 321 E HN 0.365 nan 8.360 nan 0.000 0.467 322 I N 0.652 121.213 120.570 -0.015 0.000 2.315 322 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 322 I C 1.954 178.066 176.117 -0.009 0.000 1.117 322 I CA 1.158 62.453 61.300 -0.007 0.000 1.404 322 I CB 0.031 38.036 38.000 0.007 0.000 1.071 322 I HN 0.081 nan 8.210 nan 0.000 0.419 323 L N -1.466 119.760 121.223 0.005 0.000 2.270 323 L HA -0.061 4.278 4.340 -0.000 0.000 0.210 323 L C 2.492 179.355 176.870 -0.011 0.000 1.104 323 L CA 0.507 55.350 54.840 0.006 0.000 0.804 323 L CB -0.559 41.528 42.059 0.046 0.000 0.937 323 L HN 0.072 nan 8.230 nan 0.000 0.450 324 S N -0.333 115.355 115.700 -0.019 0.000 2.383 324 S HA -0.229 4.240 4.470 -0.000 0.000 0.229 324 S C 1.956 176.543 174.600 -0.022 0.000 1.030 324 S CA 1.526 59.712 58.200 -0.023 0.000 1.002 324 S CB -0.054 63.128 63.200 -0.030 0.000 0.829 324 S HN 0.460 nan 8.310 nan 0.000 0.467 325 E N 0.113 120.299 120.200 -0.023 0.000 2.250 325 E HA 0.056 4.406 4.350 -0.000 0.000 0.192 325 E C 1.518 178.102 176.600 -0.028 0.000 0.986 325 E CA 0.203 56.589 56.400 -0.024 0.000 0.849 325 E CB 0.137 29.823 29.700 -0.023 0.000 0.797 325 E HN 0.275 nan 8.360 nan 0.000 0.482 326 R N 0.539 121.019 120.500 -0.033 0.000 2.356 326 R HA 0.049 4.389 4.340 -0.000 0.000 0.234 326 R C 1.872 178.147 176.300 -0.042 0.000 0.929 326 R CA 0.007 56.081 56.100 -0.044 0.000 1.084 326 R CB 0.159 30.422 30.300 -0.061 0.000 1.105 326 R HN 0.277 nan 8.270 nan 0.000 0.515 327 Q N 1.479 121.261 119.800 -0.029 0.000 2.224 327 Q HA -0.172 4.168 4.340 -0.000 0.000 0.203 327 Q C 1.609 177.595 176.000 -0.023 0.000 0.970 327 Q CA 1.795 57.583 55.803 -0.024 0.000 0.865 327 Q CB 0.032 28.761 28.738 -0.015 0.000 0.922 327 Q HN 0.450 nan 8.270 nan 0.000 0.445 328 D N 0.556 120.942 120.400 -0.023 0.000 2.212 328 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 328 D C 1.181 177.467 176.300 -0.024 0.000 1.004 328 D CA 1.935 55.922 54.000 -0.021 0.000 0.864 328 D CB -1.272 39.516 40.800 -0.020 0.000 1.027 328 D HN 0.669 nan 8.370 nan 0.000 0.455 329 S N -1.994 113.687 115.700 -0.032 0.000 2.587 329 S HA 0.597 5.067 4.470 -0.000 0.000 0.260 329 S C 2.210 176.781 174.600 -0.048 0.000 1.353 329 S CA 1.751 59.927 58.200 -0.039 0.000 0.995 329 S CB 0.274 63.444 63.200 -0.049 0.000 0.912 329 S HN 2.317 nan 8.310 nan 0.000 0.568 330 I N -0.887 119.649 120.570 -0.056 0.000 4.519 330 I HA 0.008 4.178 4.170 -0.000 0.000 0.056 330 I C 2.189 178.283 176.117 -0.038 0.000 0.610 330 I CA 2.223 63.485 61.300 -0.064 0.000 0.951 330 I CB -2.092 35.856 38.000 -0.086 0.000 0.858 330 I HN 2.886 nan 8.210 nan 0.000 0.164 331 G N 0.343 109.126 108.800 -0.028 0.000 2.473 331 G HA2 0.516 4.475 3.960 -0.000 0.000 0.289 331 G HA3 0.516 4.475 3.960 -0.000 0.000 0.289 331 G C 0.307 175.203 174.900 -0.006 0.000 1.084 331 G CA 0.962 46.054 45.100 -0.014 0.000 1.215 331 G HN 3.133 nan 8.290 nan 0.000 0.527 332 A N 0.390 123.208 122.820 -0.004 0.000 2.312 332 A HA 0.995 5.315 4.320 -0.000 0.000 0.328 332 A C 1.353 178.945 177.584 0.012 0.000 1.158 332 A CA 0.409 52.451 52.037 0.009 0.000 0.821 332 A CB 1.240 20.248 19.000 0.013 0.000 1.170 332 A HN 1.956 nan 8.150 nan 0.000 0.490 333 A N 1.468 124.300 122.820 0.020 0.000 1.858 333 A HA 0.284 4.604 4.320 -0.000 0.000 0.216 333 A C 1.155 178.750 177.584 0.018 0.000 1.190 333 A CA 1.905 53.953 52.037 0.019 0.000 0.617 333 A CB -0.565 18.449 19.000 0.023 0.000 0.827 333 A HN 1.715 nan 8.150 nan 0.000 0.443 334 S N -1.629 114.086 115.700 0.025 0.000 2.556 334 S HA 0.618 5.088 4.470 -0.000 0.000 0.271 334 S C -0.791 173.826 174.600 0.029 0.000 1.135 334 S CA -0.282 57.931 58.200 0.023 0.000 0.858 334 S CB 1.347 64.560 63.200 0.023 0.000 1.114 334 S HN 0.970 nan 8.310 nan 0.000 0.468 335 I N -0.540 120.042 120.570 0.020 0.000 2.439 335 I HA 0.688 4.858 4.170 -0.000 0.000 0.283 335 I C -1.064 175.060 176.117 0.010 0.000 1.023 335 I CA -0.476 60.837 61.300 0.022 0.000 1.100 335 I CB 1.353 39.361 38.000 0.014 0.000 1.238 335 I HN 0.776 nan 8.210 nan 0.000 0.445 336 D N 3.852 124.267 120.400 0.024 0.000 2.585 336 D HA 0.845 5.485 4.640 -0.000 0.000 0.254 336 D C -0.464 175.870 176.300 0.057 0.000 1.067 336 D CA -0.825 53.194 54.000 0.031 0.000 1.090 336 D CB 2.437 43.261 40.800 0.038 0.000 1.408 336 D HN 0.719 nan 8.370 nan 0.000 0.554 337 G N -1.054 107.823 108.800 0.127 0.000 2.619 337 G HA2 0.437 4.397 3.960 -0.000 0.000 0.305 337 G HA3 0.437 4.397 3.960 -0.000 0.000 0.305 337 G C -2.078 172.923 174.900 0.168 0.000 1.330 337 G CA -0.475 44.756 45.100 0.218 0.000 0.789 337 G HN 0.568 nan 8.290 nan 0.000 0.487 338 D N -0.275 120.115 120.400 -0.017 0.000 2.738 338 D HA 0.291 4.930 4.640 -0.000 0.000 0.218 338 D C -0.844 175.150 176.300 -0.510 0.000 1.345 338 D CA -0.459 53.427 54.000 -0.190 0.000 0.943 338 D CB 1.649 42.390 40.800 -0.099 0.000 1.514 338 D HN 0.320 nan 8.370 nan 0.000 0.585 339 D N 1.607 121.604 120.400 -0.672 0.000 2.491 339 D HA 0.053 4.693 4.640 -0.000 0.000 0.228 339 D C 0.739 176.863 176.300 -0.293 0.000 1.183 339 D CA -0.179 53.431 54.000 -0.650 0.000 0.827 339 D CB -0.138 40.184 40.800 -0.796 0.000 0.989 339 D HN 0.235 nan 8.370 nan 0.000 0.494 340 T N -2.466 111.962 114.554 -0.210 0.000 3.339 340 T HA 0.353 4.703 4.350 -0.000 0.000 0.292 340 T C 0.496 175.130 174.700 -0.110 0.000 1.012 340 T CA -0.383 61.636 62.100 -0.134 0.000 0.937 340 T CB -0.511 68.291 68.868 -0.110 0.000 1.164 340 T HN 0.065 nan 8.240 nan 0.000 0.509 341 V N -0.273 119.574 119.914 -0.112 0.000 3.109 341 V HA 0.950 5.070 4.120 -0.000 0.000 0.317 341 V C 0.399 176.465 176.094 -0.047 0.000 1.074 341 V CA -1.140 61.120 62.300 -0.068 0.000 1.033 341 V CB 0.721 32.505 31.823 -0.065 0.000 1.111 341 V HN 0.839 nan 8.190 nan 0.000 0.458 342 C N 0.725 120.018 119.300 -0.013 0.000 3.318 342 C HA 0.771 5.231 4.460 -0.000 0.000 0.322 342 C C -0.778 174.230 174.990 0.030 0.000 1.398 342 C CA -0.934 58.092 59.018 0.013 0.000 1.339 342 C CB 1.359 29.120 27.740 0.035 0.000 1.668 342 C HN 1.307 nan 8.230 nan 0.000 0.462 343 K N 1.363 121.791 120.400 0.046 0.000 2.206 343 K HA 0.772 5.092 4.320 -0.000 0.000 0.264 343 K C -1.574 175.073 176.600 0.079 0.000 0.967 343 K CA -0.375 55.939 56.287 0.044 0.000 0.844 343 K CB 1.640 34.157 32.500 0.029 0.000 1.099 343 K HN 0.728 nan 8.250 nan 0.000 0.441 344 V N 2.839 122.794 119.914 0.068 0.000 2.588 344 V HA 0.336 4.455 4.120 -0.000 0.000 0.304 344 V C -0.919 175.210 176.094 0.058 0.000 1.042 344 V CA -0.722 61.638 62.300 0.100 0.000 0.877 344 V CB 2.032 33.917 31.823 0.103 0.000 0.996 344 V HN 0.837 nan 8.190 nan 0.000 0.425 345 S N 3.218 118.951 115.700 0.054 0.000 2.473 345 S HA 0.739 5.209 4.470 -0.000 0.000 0.307 345 S C 0.050 174.649 174.600 -0.002 0.000 1.094 345 S CA -0.461 57.748 58.200 0.014 0.000 1.070 345 S CB 1.751 64.949 63.200 -0.004 0.000 1.019 345 S HN 1.023 nan 8.310 nan 0.000 0.480 346 A N 2.727 125.521 122.820 -0.043 0.000 2.347 346 A HA 0.618 4.938 4.320 -0.000 0.000 0.287 346 A C -0.260 177.246 177.584 -0.131 0.000 1.199 346 A CA -0.459 51.495 52.037 -0.139 0.000 0.851 346 A CB 0.191 19.039 19.000 -0.254 0.000 1.118 346 A HN 0.702 nan 8.150 nan 0.000 0.525 347 V N 2.731 122.571 119.914 -0.124 0.000 2.656 347 V HA 0.907 5.027 4.120 -0.000 0.000 0.307 347 V C 0.030 176.064 176.094 -0.100 0.000 1.051 347 V CA 0.605 62.850 62.300 -0.092 0.000 0.893 347 V CB 1.956 33.745 31.823 -0.057 0.000 0.999 347 V HN 1.625 nan 8.190 nan 0.000 0.426 348 G N 4.216 112.965 108.800 -0.085 0.000 2.617 348 G HA2 0.638 4.598 3.960 -0.000 0.000 0.305 348 G HA3 0.638 4.598 3.960 -0.000 0.000 0.305 348 G C -0.910 173.959 174.900 -0.052 0.000 1.436 348 G CA -0.033 45.024 45.100 -0.071 0.000 1.036 348 G HN 1.618 nan 8.290 nan 0.000 0.589 349 L N 1.236 122.437 121.223 -0.037 0.000 2.506 349 L HA 0.729 5.069 4.340 -0.000 0.000 0.281 349 L C 1.647 178.502 176.870 -0.026 0.000 1.228 349 L CA 1.204 56.028 54.840 -0.027 0.000 0.850 349 L CB -0.377 41.670 42.059 -0.020 0.000 1.110 349 L HN 2.895 nan 8.230 nan 0.000 0.496 353 S N 0.664 116.366 115.700 0.003 0.000 2.369 353 S HA -0.092 4.377 4.470 -0.000 0.000 0.225 353 S C 1.349 175.957 174.600 0.013 0.000 1.043 353 S CA 2.228 60.432 58.200 0.007 0.000 1.074 353 S CB -0.838 62.365 63.200 0.005 0.000 0.962 353 S HN 1.654 nan 8.310 nan 0.000 0.433 354 H N 1.054 120.134 119.070 0.016 0.000 3.026 354 H HA 0.469 5.024 4.556 -0.000 0.000 0.289 354 H C 1.413 176.763 175.328 0.036 0.000 1.022 354 H CA 0.133 56.198 56.048 0.029 0.000 1.477 354 H CB 0.064 29.849 29.762 0.037 0.000 1.510 354 H HN 0.498 nan 8.280 nan 0.000 0.535 355 V N 1.379 121.315 119.914 0.037 0.000 2.992 355 V HA 0.163 4.283 4.120 -0.000 0.000 0.250 355 V C 2.071 178.195 176.094 0.051 0.000 1.090 355 V CA 1.291 63.613 62.300 0.036 0.000 1.101 355 V CB -0.021 31.816 31.823 0.023 0.000 0.743 355 V HN 0.838 nan 8.190 nan 0.000 0.468 356 G N -0.079 108.760 108.800 0.065 0.000 3.327 356 G HA2 0.235 4.195 3.960 -0.000 0.000 0.240 356 G HA3 0.235 4.195 3.960 -0.000 0.000 0.240 356 G C 0.991 175.967 174.900 0.127 0.000 1.222 356 G CA 0.634 45.779 45.100 0.076 0.000 0.871 356 G HN 0.327 nan 8.290 nan 0.000 0.525 357 V N 1.243 121.245 119.914 0.146 0.000 2.273 357 V HA -0.106 4.013 4.120 -0.000 0.000 0.242 357 V C 3.199 179.424 176.094 0.220 0.000 1.035 357 V CA 2.030 64.460 62.300 0.217 0.000 1.013 357 V CB -0.778 31.120 31.823 0.125 0.000 0.652 357 V HN 0.429 nan 8.190 nan 0.000 0.452 358 A N 0.281 123.205 122.820 0.173 0.000 1.896 358 A HA -0.302 4.018 4.320 -0.000 0.000 0.220 358 A C 2.413 180.182 177.584 0.308 0.000 1.206 358 A CA 2.935 55.114 52.037 0.237 0.000 0.647 358 A CB -1.085 18.016 19.000 0.169 0.000 0.828 358 A HN 0.636 nan 8.150 nan 0.000 0.455 359 A N -0.598 122.323 122.820 0.169 0.000 1.865 359 A HA -0.212 4.107 4.320 -0.000 0.000 0.217 359 A C 2.165 179.850 177.584 0.169 0.000 1.191 359 A CA 2.270 54.382 52.037 0.124 0.000 0.623 359 A CB -0.576 18.453 19.000 0.048 0.000 0.826 359 A HN 0.586 nan 8.150 nan 0.000 0.444 360 K N -0.195 120.289 120.400 0.140 0.000 2.063 360 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 360 K C 1.865 178.519 176.600 0.090 0.000 1.048 360 K CA 1.874 58.204 56.287 0.072 0.000 0.928 360 K CB -0.462 32.052 32.500 0.024 0.000 0.713 360 K HN 0.614 nan 8.250 nan 0.000 0.442 361 I N -1.485 119.204 120.570 0.197 0.000 2.315 361 I HA -0.113 4.057 4.170 -0.000 0.000 0.248 361 I C 1.779 177.935 176.117 0.065 0.000 1.117 361 I CA 1.304 62.694 61.300 0.151 0.000 1.404 361 I CB -0.536 37.570 38.000 0.176 0.000 1.071 361 I HN -0.013 nan 8.210 nan 0.000 0.419 362 F N 1.350 121.319 119.950 0.032 0.000 2.102 362 F HA -0.118 4.408 4.527 -0.000 0.000 0.298 362 F C 2.865 178.658 175.800 -0.012 0.000 1.105 362 F CA 2.313 60.318 58.000 0.007 0.000 1.239 362 F CB -0.465 38.540 39.000 0.007 0.000 0.991 362 F HN 0.006 nan 8.300 nan 0.000 0.474 363 R N -0.079 120.539 120.500 0.197 0.000 2.083 363 R HA -0.172 4.167 4.340 -0.000 0.000 0.237 363 R C 1.919 178.234 176.300 0.024 0.000 1.137 363 R CA 2.228 58.379 56.100 0.084 0.000 0.951 363 R CB -0.594 29.731 30.300 0.043 0.000 0.851 363 R HN 0.289 nan 8.270 nan 0.000 0.434 364 T N 0.900 115.454 114.554 -0.001 0.000 2.896 364 T HA -0.010 4.340 4.350 -0.000 0.000 0.263 364 T C 1.918 176.591 174.700 -0.044 0.000 1.050 364 T CA 0.842 62.919 62.100 -0.037 0.000 1.140 364 T CB -0.088 68.743 68.868 -0.062 0.000 0.877 364 T HN 0.165 nan 8.240 nan 0.000 0.457 365 L N 0.863 122.052 121.223 -0.055 0.000 2.156 365 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 365 L C 3.157 179.963 176.870 -0.107 0.000 1.095 365 L CA 0.887 55.665 54.840 -0.103 0.000 0.770 365 L CB -0.774 41.192 42.059 -0.155 0.000 0.914 365 L HN 0.277 nan 8.230 nan 0.000 0.439 366 A N 0.364 123.154 122.820 -0.051 0.000 1.883 366 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 366 A C 2.131 179.689 177.584 -0.042 0.000 1.186 366 A CA 1.967 53.988 52.037 -0.026 0.000 0.624 366 A CB -0.530 18.491 19.000 0.036 0.000 0.822 366 A HN 0.406 nan 8.150 nan 0.000 0.444 367 E N -0.300 119.878 120.200 -0.036 0.000 2.070 367 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 367 E C 1.578 178.147 176.600 -0.051 0.000 1.004 367 E CA 1.455 57.833 56.400 -0.037 0.000 0.805 367 E CB -0.074 29.606 29.700 -0.033 0.000 0.744 367 E HN 0.552 nan 8.360 nan 0.000 0.451 368 E N -0.727 119.429 120.200 -0.074 0.000 2.502 368 E HA 0.020 4.369 4.350 -0.000 0.000 0.194 368 E C 0.882 177.399 176.600 -0.139 0.000 1.062 368 E CA 0.682 57.027 56.400 -0.091 0.000 0.867 368 E CB 0.428 30.070 29.700 -0.095 0.000 0.888 368 E HN 0.385 nan 8.360 nan 0.000 0.510 369 G N 2.595 111.316 108.800 -0.132 0.000 2.221 369 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.265 369 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.265 369 G C 0.390 175.129 174.900 -0.268 0.000 1.041 369 G CA 0.538 45.554 45.100 -0.142 0.000 0.807 369 G HN 0.426 nan 8.290 nan 0.000 0.502 370 I N -1.793 118.563 120.570 -0.356 0.000 2.337 370 I HA 0.488 4.658 4.170 -0.000 0.000 0.285 370 I C 0.025 175.943 176.117 -0.331 0.000 1.041 370 I CA -1.236 59.702 61.300 -0.603 0.000 1.199 370 I CB 0.994 38.422 38.000 -0.953 0.000 1.370 370 I HN -0.003 nan 8.210 nan 0.000 0.470 371 N N 6.950 125.516 118.700 -0.223 0.000 2.411 371 N HA 0.125 4.865 4.740 -0.000 0.000 0.265 371 N C -0.508 174.945 175.510 -0.096 0.000 1.266 371 N CA 0.132 53.124 53.050 -0.097 0.000 0.889 371 N CB 0.479 38.952 38.487 -0.023 0.000 1.069 371 N HN 0.664 nan 8.380 nan 0.000 0.476 372 I N 3.197 123.687 120.570 -0.133 0.000 2.379 372 I HA 0.048 4.218 4.170 -0.000 0.000 0.290 372 I C 0.980 177.061 176.117 -0.059 0.000 1.063 372 I CA -0.310 60.885 61.300 -0.176 0.000 1.351 372 I CB 0.601 38.321 38.000 -0.467 0.000 1.410 372 I HN 0.488 nan 8.210 nan 0.000 0.505 376 S N 3.448 119.173 115.700 0.042 0.000 2.536 376 S HA 0.891 5.361 4.470 -0.000 0.000 0.271 376 S C -0.760 173.860 174.600 0.032 0.000 1.134 376 S CA -0.142 58.079 58.200 0.035 0.000 0.897 376 S CB 1.955 65.169 63.200 0.022 0.000 1.094 376 S HN 0.843 nan 8.310 nan 0.000 0.473 377 T N -0.901 113.671 114.554 0.030 0.000 2.930 377 T HA 0.957 5.307 4.350 -0.000 0.000 0.290 377 T C -0.193 174.516 174.700 0.014 0.000 1.052 377 T CA -0.327 61.788 62.100 0.025 0.000 1.017 377 T CB 1.341 70.231 68.868 0.037 0.000 1.137 377 T HN 1.960 nan 8.240 nan 0.000 0.511 378 S N -1.309 114.395 115.700 0.007 0.000 2.643 378 S HA 0.637 5.107 4.470 -0.000 0.000 0.266 378 S C 0.972 175.569 174.600 -0.004 0.000 1.130 378 S CA -0.013 58.188 58.200 0.001 0.000 0.817 378 S CB 0.290 63.489 63.200 -0.001 0.000 1.107 378 S HN 1.173 nan 8.310 nan 0.000 0.471 379 E N 0.288 120.484 120.200 -0.006 0.000 2.058 379 E HA 0.037 4.387 4.350 -0.000 0.000 0.194 379 E C 2.432 179.021 176.600 -0.018 0.000 0.997 379 E CA 2.589 58.984 56.400 -0.009 0.000 0.801 379 E CB -1.645 28.051 29.700 -0.007 0.000 0.746 379 E HN 1.572 nan 8.360 nan 0.000 0.450 380 I N -0.254 120.305 120.570 -0.018 0.000 2.333 380 I HA 0.531 4.701 4.170 -0.000 0.000 0.246 380 I C 1.968 178.063 176.117 -0.035 0.000 1.106 380 I CA 2.210 63.495 61.300 -0.025 0.000 1.411 380 I CB -1.227 36.761 38.000 -0.020 0.000 1.082 380 I HN 0.753 nan 8.210 nan 0.000 0.420 381 K N -0.466 119.916 120.400 -0.030 0.000 2.482 381 K HA 0.823 5.142 4.320 -0.000 0.000 0.257 381 K C -1.138 175.446 176.600 -0.027 0.000 0.969 381 K CA -0.021 56.244 56.287 -0.036 0.000 0.842 381 K CB 1.604 34.087 32.500 -0.027 0.000 1.359 381 K HN 0.716 nan 8.250 nan 0.000 0.441 382 V N 1.790 121.684 119.914 -0.033 0.000 2.577 382 V HA 0.721 4.841 4.120 -0.000 0.000 0.303 382 V C -0.591 175.499 176.094 -0.006 0.000 1.042 382 V CA -0.765 61.529 62.300 -0.010 0.000 0.872 382 V CB 1.796 33.618 31.823 -0.002 0.000 0.998 382 V HN 0.958 nan 8.190 nan 0.000 0.423 383 S N 3.063 118.767 115.700 0.006 0.000 2.536 383 S HA 0.835 5.305 4.470 -0.000 0.000 0.287 383 S C -0.602 173.996 174.600 -0.003 0.000 1.101 383 S CA -0.798 57.404 58.200 0.004 0.000 0.950 383 S CB 2.143 65.346 63.200 0.006 0.000 1.056 383 S HN 0.870 nan 8.310 nan 0.000 0.481 384 V N 0.351 120.256 119.914 -0.015 0.000 2.735 384 V HA 0.753 4.873 4.120 -0.000 0.000 0.310 384 V C -0.897 175.185 176.094 -0.020 0.000 1.061 384 V CA -1.019 61.255 62.300 -0.042 0.000 0.913 384 V CB 1.410 33.171 31.823 -0.104 0.000 1.005 384 V HN 0.708 nan 8.190 nan 0.000 0.428 385 L N 6.049 127.260 121.223 -0.021 0.000 2.264 385 L HA 0.751 5.091 4.340 -0.000 0.000 0.289 385 L C -0.240 176.625 176.870 -0.008 0.000 1.044 385 L CA 0.044 54.880 54.840 -0.008 0.000 0.807 385 L CB 0.695 42.750 42.059 -0.007 0.000 1.192 385 L HN 0.850 nan 8.230 nan 0.000 0.425 386 I N -0.161 120.419 120.570 0.017 0.000 3.174 386 I HA 0.491 4.661 4.170 -0.000 0.000 0.313 386 I C -0.527 175.638 176.117 0.080 0.000 1.155 386 I CA -1.015 60.322 61.300 0.060 0.000 0.977 386 I CB 1.842 39.895 38.000 0.089 0.000 1.248 386 I HN 0.417 nan 8.210 nan 0.000 0.453 387 D N 2.563 123.048 120.400 0.142 0.000 2.488 387 D HA -0.052 4.588 4.640 -0.000 0.000 0.238 387 D C 1.115 177.380 176.300 -0.058 0.000 1.138 387 D CA 0.421 54.431 54.000 0.017 0.000 0.873 387 D CB 1.270 42.040 40.800 -0.050 0.000 1.183 387 D HN 0.794 nan 8.370 nan 0.000 0.458 388 E N 3.372 123.511 120.200 -0.102 0.000 2.160 388 E HA -0.279 4.071 4.350 -0.000 0.000 0.195 388 E C 1.588 178.088 176.600 -0.168 0.000 0.991 388 E CA 1.096 57.436 56.400 -0.100 0.000 0.810 388 E CB -0.341 29.306 29.700 -0.089 0.000 0.742 388 E HN 0.550 nan 8.360 nan 0.000 0.466 389 K N 0.398 120.611 120.400 -0.312 0.000 2.442 389 K HA -0.135 4.184 4.320 -0.000 0.000 0.199 389 K C 0.198 176.575 176.600 -0.371 0.000 1.044 389 K CA 0.776 56.835 56.287 -0.381 0.000 0.941 389 K CB -0.354 31.858 32.500 -0.480 0.000 0.759 389 K HN 0.245 nan 8.250 nan 0.000 0.472 393 L N 2.118 123.319 121.223 -0.037 0.000 1.991 393 L HA -0.202 4.138 4.340 -0.000 0.000 0.221 393 L C 2.181 179.052 176.870 0.002 0.000 1.079 393 L CA 2.898 57.740 54.840 0.002 0.000 0.778 393 L CB -0.899 41.196 42.059 0.060 0.000 0.893 393 L HN 0.322 nan 8.230 nan 0.000 0.437 394 A N -2.126 120.703 122.820 0.015 0.000 1.908 394 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 394 A C 2.246 179.850 177.584 0.033 0.000 1.181 394 A CA 2.456 54.503 52.037 0.016 0.000 0.627 394 A CB -1.258 17.757 19.000 0.024 0.000 0.818 394 A HN 0.582 nan 8.150 nan 0.000 0.445 395 T N -0.338 114.220 114.554 0.006 0.000 2.746 395 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 395 T C 2.053 176.798 174.700 0.076 0.000 1.039 395 T CA 1.633 63.758 62.100 0.042 0.000 1.142 395 T CB -0.208 68.622 68.868 -0.063 0.000 0.866 395 T HN 0.554 nan 8.240 nan 0.000 0.444 396 R N 0.211 120.724 120.500 0.021 0.000 2.062 396 R HA 0.078 4.418 4.340 -0.000 0.000 0.226 396 R C 2.585 178.936 176.300 0.086 0.000 1.125 396 R CA 0.626 56.748 56.100 0.036 0.000 0.966 396 R CB -0.768 29.521 30.300 -0.017 0.000 0.861 396 R HN 0.177 nan 8.270 nan 0.000 0.433 397 V N 1.648 121.593 119.914 0.050 0.000 2.252 397 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 397 V C 2.228 178.359 176.094 0.063 0.000 1.056 397 V CA 1.777 64.099 62.300 0.037 0.000 1.022 397 V CB -0.387 31.439 31.823 0.006 0.000 0.641 397 V HN 0.173 nan 8.190 nan 0.000 0.445 398 L N -0.682 120.608 121.223 0.111 0.000 2.017 398 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 398 L C 2.418 179.455 176.870 0.279 0.000 1.073 398 L CA 2.380 57.338 54.840 0.198 0.000 0.745 398 L CB -1.229 40.977 42.059 0.245 0.000 0.894 398 L HN 0.541 nan 8.230 nan 0.000 0.432 399 H N -0.548 118.615 119.070 0.155 0.000 2.357 399 H HA -0.267 4.289 4.556 -0.000 0.000 0.296 399 H C 2.337 177.731 175.328 0.111 0.000 1.108 399 H CA 2.349 58.482 56.048 0.142 0.000 1.273 399 H CB 0.185 30.002 29.762 0.093 0.000 1.367 399 H HN 0.134 nan 8.280 nan 0.000 0.498 400 K N 0.260 120.762 120.400 0.170 0.000 2.002 400 K HA -0.017 4.303 4.320 -0.000 0.000 0.209 400 K C 2.331 178.908 176.600 -0.038 0.000 1.048 400 K CA 1.362 57.688 56.287 0.065 0.000 0.930 400 K CB -0.692 31.844 32.500 0.060 0.000 0.714 400 K HN 0.356 nan 8.250 nan 0.000 0.438 401 A N -0.514 122.253 122.820 -0.090 0.000 2.032 401 A HA -0.111 4.208 4.320 -0.000 0.000 0.221 401 A C 1.258 178.550 177.584 -0.487 0.000 1.165 401 A CA 1.398 53.255 52.037 -0.300 0.000 0.645 401 A CB -0.603 18.156 19.000 -0.402 0.000 0.807 401 A HN 0.375 nan 8.150 nan 0.000 0.453 402 F N -0.429 119.488 119.950 -0.055 0.000 2.772 402 F HA 0.257 4.784 4.527 -0.000 0.000 0.302 402 F C 0.277 176.012 175.800 -0.109 0.000 1.136 402 F CA -0.904 57.055 58.000 -0.069 0.000 1.322 402 F CB -0.197 38.767 39.000 -0.061 0.000 0.967 402 F HN 0.105 nan 8.300 nan 0.000 0.513 403 N N 1.638 120.328 118.700 -0.016 0.000 2.686 403 N HA -0.221 4.518 4.740 -0.000 0.000 0.261 403 N C -0.486 174.955 175.510 -0.114 0.000 1.001 403 N CA 0.784 53.804 53.050 -0.050 0.000 0.764 403 N CB -1.189 37.291 38.487 -0.013 0.000 0.898 403 N HN 0.244 nan 8.380 nan 0.000 0.544 404 L N 0.000 121.017 121.223 -0.343 0.000 2.949 404 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 404 L CA 0.000 54.491 54.840 -0.582 0.000 0.813 404 L CB 0.000 41.948 42.059 -0.185 0.000 0.961 404 L HN 0.000 nan 8.230 nan 0.000 0.502