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 1khu_1_B DATA FIRST_RESID 269 DATA SEQUENCE KHWCSIVYYE LNNRVGEAFH ASSTSVLVDG FTDPSNNKNR FCLGLLSNVN DATA SEQUENCE RNSTIENTRR HIGKGVHLYY VGGEVYAECL SDSSIFVQSR NCNYHHGFHP DATA SEQUENCE TTVCKIPSGC SLKIFNNQEF AQLLAQSVNH GFETVYELTK MCTIRMSFVK DATA SEQUENCE GWGAEYHRQD VTSTPCWIEI HLHGPLQWLD KVLTQMGSPH NPISSVS 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 269 K HA 0.000 nan 4.320 nan 0.000 0.191 269 K C 0.000 176.412 176.600 -0.313 0.000 0.988 269 K CA 0.000 56.102 56.287 -0.309 0.000 0.838 269 K CB 0.000 32.435 32.500 -0.108 0.000 1.064 270 H N -0.157 118.895 119.070 -0.029 0.000 3.750 270 H HA -0.168 4.388 4.556 0.001 0.000 0.291 270 H C 0.177 175.342 175.328 -0.271 0.000 0.758 270 H CA 1.294 57.224 56.048 -0.197 0.000 0.856 270 H CB -1.186 28.416 29.762 -0.267 0.000 1.390 270 H HN 0.537 nan 8.280 nan 0.000 0.319 271 W N 2.284 123.443 121.300 -0.234 0.000 3.256 271 W HA 0.373 5.035 4.660 0.004 0.000 0.269 271 W C 0.330 176.521 176.519 -0.546 0.000 1.310 271 W CA 0.417 57.492 57.345 -0.449 0.000 1.673 271 W CB -0.389 28.626 29.460 -0.742 0.000 1.115 271 W HN 0.689 nan 8.180 nan 0.000 0.686 272 C N 0.630 119.218 119.300 -1.186 0.000 3.231 272 C HA 0.714 5.175 4.460 0.001 0.000 0.343 272 C C -0.373 173.983 174.990 -1.056 0.000 1.349 272 C CA -0.395 57.912 59.018 -1.186 0.000 1.209 272 C CB 1.386 28.395 27.740 -1.218 0.000 1.475 272 C HN 0.330 nan 8.230 nan 0.000 0.460 273 S N 0.787 116.091 115.700 -0.661 0.000 2.548 273 S HA 0.894 5.365 4.470 0.001 0.000 0.286 273 S C -1.137 173.287 174.600 -0.293 0.000 1.098 273 S CA -0.605 57.267 58.200 -0.546 0.000 0.930 273 S CB 1.294 64.227 63.200 -0.445 0.000 1.070 273 S HN 1.012 nan 8.310 nan 0.000 0.480 274 I N 1.438 121.843 120.570 -0.274 0.000 2.730 274 I HA 0.663 4.834 4.170 0.001 0.000 0.298 274 I C -1.063 175.029 176.117 -0.042 0.000 1.089 274 I CA -1.180 60.080 61.300 -0.067 0.000 1.041 274 I CB 2.356 40.373 38.000 0.028 0.000 1.235 274 I HN 0.467 nan 8.210 nan 0.000 0.423 275 V N 3.875 123.882 119.914 0.154 0.000 2.823 275 V HA 0.404 4.524 4.120 0.001 0.000 0.312 275 V C -1.426 174.839 176.094 0.285 0.000 1.072 275 V CA -0.717 61.680 62.300 0.162 0.000 0.937 275 V CB 2.557 34.414 31.823 0.057 0.000 1.013 275 V HN 0.537 nan 8.190 nan 0.000 0.430 276 Y N 3.648 123.965 120.300 0.028 0.000 2.409 276 Y HA 0.742 5.292 4.550 0.001 0.000 0.339 276 Y C -1.320 174.353 175.900 -0.377 0.000 1.033 276 Y CA -1.233 56.812 58.100 -0.092 0.000 1.094 276 Y CB 1.521 39.907 38.460 -0.124 0.000 1.210 276 Y HN 0.573 nan 8.280 nan 0.000 0.456 277 Y N 2.414 121.892 120.300 -1.370 0.000 2.553 277 Y HA 0.459 5.010 4.550 0.001 0.000 0.347 277 Y C -0.774 174.351 175.900 -1.291 0.000 1.019 277 Y CA -1.159 56.123 58.100 -1.362 0.000 1.032 277 Y CB 2.288 39.670 38.460 -1.796 0.000 1.284 277 Y HN 0.459 nan 8.280 nan 0.000 0.466 278 E N 4.039 123.919 120.200 -0.533 0.000 2.325 278 E HA 0.478 4.829 4.350 0.001 0.000 0.248 278 E C -0.581 176.013 176.600 -0.010 0.000 0.912 278 E CA -0.192 56.068 56.400 -0.233 0.000 0.782 278 E CB 1.429 31.020 29.700 -0.182 0.000 1.264 278 E HN 0.651 nan 8.360 nan 0.000 0.417 279 L N 1.302 122.618 121.223 0.155 0.000 6.963 279 L HA -0.402 3.939 4.340 0.001 0.000 0.053 279 L C 1.438 178.479 176.870 0.285 0.000 2.058 279 L CA 1.493 56.436 54.840 0.173 0.000 1.493 279 L CB -1.074 41.023 42.059 0.063 0.000 2.899 279 L HN 0.635 nan 8.230 nan 0.000 1.124 280 N N 0.544 119.341 118.700 0.162 0.000 2.353 280 N HA 0.014 4.754 4.740 0.001 0.000 0.185 280 N C 0.076 175.716 175.510 0.218 0.000 1.098 280 N CA 0.555 53.720 53.050 0.191 0.000 0.872 280 N CB -0.456 38.085 38.487 0.089 0.000 0.970 280 N HN 0.596 nan 8.380 nan 0.000 0.467 281 N N 0.472 119.246 118.700 0.124 0.000 2.487 281 N HA 0.189 4.930 4.740 0.001 0.000 0.292 281 N C -0.684 174.735 175.510 -0.151 0.000 1.108 281 N CA -0.665 52.393 53.050 0.013 0.000 0.956 281 N CB 1.773 40.236 38.487 -0.041 0.000 1.176 281 N HN 0.038 nan 8.380 nan 0.000 0.484 282 R N 1.321 121.614 120.500 -0.346 0.000 2.390 282 R HA 0.411 4.752 4.340 0.001 0.000 0.291 282 R C -1.310 174.734 176.300 -0.428 0.000 1.070 282 R CA -0.336 55.309 56.100 -0.757 0.000 1.014 282 R CB 0.526 30.405 30.300 -0.702 0.000 1.007 282 R HN 0.313 nan 8.270 nan 0.000 0.466 283 V N 4.161 123.827 119.914 -0.413 0.000 2.483 283 V HA 0.573 4.694 4.120 0.001 0.000 0.297 283 V C 0.388 176.506 176.094 0.039 0.000 1.027 283 V CA 0.125 62.346 62.300 -0.132 0.000 0.855 283 V CB 1.158 32.947 31.823 -0.058 0.000 0.995 283 V HN 1.151 nan 8.190 nan 0.000 0.424 284 G N 5.015 113.826 108.800 0.019 0.000 2.725 284 G HA2 -0.130 3.830 3.960 0.001 0.000 0.220 284 G HA3 -0.130 3.830 3.960 0.001 0.000 0.220 284 G C -0.521 174.407 174.900 0.047 0.000 1.357 284 G CA -0.248 44.888 45.100 0.060 0.000 0.866 284 G HN 0.723 nan 8.290 nan 0.000 0.548 285 E N -0.172 120.080 120.200 0.086 0.000 2.280 285 E HA 0.594 4.945 4.350 0.001 0.000 0.261 285 E C 0.690 177.319 176.600 0.049 0.000 1.088 285 E CA -0.294 56.135 56.400 0.048 0.000 0.915 285 E CB 1.130 30.855 29.700 0.041 0.000 1.141 285 E HN 1.089 nan 8.360 nan 0.000 0.433 286 A N 1.266 124.063 122.820 -0.038 0.000 2.363 286 A HA 0.280 4.601 4.320 0.001 0.000 0.270 286 A C -0.957 176.450 177.584 -0.295 0.000 1.121 286 A CA -0.197 51.738 52.037 -0.171 0.000 0.800 286 A CB -0.094 18.782 19.000 -0.206 0.000 1.052 286 A HN 0.532 nan 8.150 nan 0.000 0.493 287 F N 2.522 122.009 119.950 -0.772 0.000 2.404 287 F HA 0.520 5.047 4.527 0.001 0.000 0.354 287 F C -0.281 175.040 175.800 -0.799 0.000 1.122 287 F CA -0.402 57.081 58.000 -0.862 0.000 1.080 287 F CB 0.821 38.836 39.000 -1.642 0.000 1.131 287 F HN 0.648 nan 8.300 nan 0.000 0.471 288 H N 5.160 123.419 119.070 -1.351 0.000 2.597 288 H HA 0.520 5.077 4.556 0.001 0.000 0.303 288 H C 0.087 174.531 175.328 -1.473 0.000 1.057 288 H CA -0.405 54.862 56.048 -1.303 0.000 1.261 288 H CB 1.057 30.047 29.762 -1.286 0.000 1.397 288 H HN 0.836 nan 8.280 nan 0.000 0.461 289 A N 2.442 124.694 122.820 -0.948 0.000 2.566 289 A HA 0.139 4.459 4.320 0.001 0.000 0.245 289 A C 1.053 178.589 177.584 -0.079 0.000 1.056 289 A CA 0.559 52.348 52.037 -0.414 0.000 0.757 289 A CB -0.024 18.650 19.000 -0.544 0.000 0.979 289 A HN 0.861 nan 8.150 nan 0.000 0.508 290 S N 0.685 116.427 115.700 0.069 0.000 2.578 290 S HA 0.416 4.887 4.470 0.001 0.000 0.231 290 S C 0.363 175.099 174.600 0.226 0.000 0.994 290 S CA 0.352 58.654 58.200 0.170 0.000 0.956 290 S CB -0.473 62.791 63.200 0.106 0.000 0.870 290 S HN 1.784 nan 8.310 nan 0.000 0.494 291 S N 0.227 116.123 115.700 0.327 0.000 2.625 291 S HA 0.471 4.942 4.470 0.001 0.000 0.271 291 S C 0.621 175.556 174.600 0.558 0.000 1.161 291 S CA 0.019 58.437 58.200 0.363 0.000 0.820 291 S CB 0.767 64.144 63.200 0.295 0.000 1.137 291 S HN 0.292 nan 8.310 nan 0.000 0.470 292 T N -1.492 113.302 114.554 0.401 0.000 3.035 292 T HA 0.178 4.529 4.350 0.001 0.000 0.268 292 T C 0.695 175.661 174.700 0.443 0.000 1.109 292 T CA 0.902 63.167 62.100 0.275 0.000 1.119 292 T CB -0.257 68.685 68.868 0.124 0.000 0.900 292 T HN 0.558 nan 8.240 nan 0.000 0.503 293 S N 1.111 117.125 115.700 0.523 0.000 2.530 293 S HA 0.619 5.090 4.470 0.001 0.000 0.322 293 S C -0.670 174.247 174.600 0.528 0.000 1.085 293 S CA -0.793 57.763 58.200 0.593 0.000 1.096 293 S CB 1.164 64.649 63.200 0.476 0.000 0.988 293 S HN 0.578 nan 8.310 nan 0.000 0.466 294 V N 4.226 124.498 119.914 0.596 0.000 2.604 294 V HA 0.713 4.834 4.120 0.001 0.000 0.305 294 V C -1.058 175.239 176.094 0.338 0.000 1.043 294 V CA -0.859 61.691 62.300 0.417 0.000 0.888 294 V CB 1.462 33.521 31.823 0.393 0.000 0.995 294 V HN 0.719 nan 8.190 nan 0.000 0.429 295 L N 4.932 126.254 121.223 0.166 0.000 2.296 295 L HA 0.653 4.994 4.340 0.001 0.000 0.286 295 L C -0.639 176.255 176.870 0.039 0.000 1.023 295 L CA -0.836 54.077 54.840 0.121 0.000 0.812 295 L CB 2.068 44.167 42.059 0.066 0.000 1.223 295 L HN 0.556 nan 8.230 nan 0.000 0.421 296 V N 2.330 122.294 119.914 0.084 0.000 2.275 296 V HA 0.230 4.350 4.120 0.001 0.000 0.272 296 V C -0.472 175.584 176.094 -0.063 0.000 1.028 296 V CA -0.577 61.731 62.300 0.014 0.000 0.810 296 V CB 1.040 32.976 31.823 0.188 0.000 1.043 296 V HN 0.841 nan 8.190 nan 0.000 0.453 297 D N 2.972 123.256 120.400 -0.194 0.000 2.525 297 D HA 0.562 5.202 4.640 0.001 0.000 0.249 297 D C 0.879 176.843 176.300 -0.560 0.000 1.072 297 D CA -0.394 53.431 54.000 -0.292 0.000 1.067 297 D CB 1.804 42.572 40.800 -0.053 0.000 1.282 297 D HN 0.315 nan 8.370 nan 0.000 0.587 298 G N -0.956 107.358 108.800 -0.810 0.000 3.609 298 G HA2 0.299 4.260 3.960 0.001 0.000 0.280 298 G HA3 0.299 4.260 3.960 0.001 0.000 0.280 298 G C -0.545 173.830 174.900 -0.876 0.000 1.155 298 G CA -0.337 44.261 45.100 -0.837 0.000 0.876 298 G HN 0.198 nan 8.290 nan 0.000 0.535 299 F N -0.111 119.722 119.950 -0.195 0.000 2.363 299 F HA 0.460 4.988 4.527 0.001 0.000 0.332 299 F C 1.775 177.496 175.800 -0.132 0.000 1.039 299 F CA -0.348 57.569 58.000 -0.138 0.000 1.127 299 F CB 0.502 39.441 39.000 -0.102 0.000 1.701 299 F HN -0.038 nan 8.300 nan 0.000 0.532 300 T N -3.637 111.001 114.554 0.140 0.000 3.145 300 T HA 0.107 4.457 4.350 0.001 0.000 0.281 300 T C -0.064 174.655 174.700 0.032 0.000 1.003 300 T CA -0.345 61.778 62.100 0.038 0.000 0.901 300 T CB -0.512 68.372 68.868 0.026 0.000 1.112 300 T HN 0.435 nan 8.240 nan 0.000 0.535 301 D N 3.841 124.270 120.400 0.048 0.000 2.412 301 D HA 0.052 4.692 4.640 0.001 0.000 0.257 301 D C -0.875 175.454 176.300 0.048 0.000 1.217 301 D CA -1.219 52.807 54.000 0.042 0.000 0.897 301 D CB 1.715 42.544 40.800 0.049 0.000 1.132 301 D HN 0.147 nan 8.370 nan 0.000 0.493 302 P HA -0.101 nan 4.420 nan 0.000 0.218 302 P C 0.318 177.660 177.300 0.070 0.000 1.149 302 P CA 0.211 63.339 63.100 0.047 0.000 0.817 302 P CB 0.140 31.859 31.700 0.031 0.000 0.785 303 S N 1.087 116.829 115.700 0.070 0.000 2.575 303 S HA -0.039 4.431 4.470 0.001 0.000 0.295 303 S C 0.937 175.618 174.600 0.136 0.000 1.267 303 S CA 0.110 58.361 58.200 0.084 0.000 1.074 303 S CB -0.567 62.679 63.200 0.076 0.000 0.829 303 S HN 0.271 nan 8.310 nan 0.000 0.497 304 N N 1.733 120.511 118.700 0.130 0.000 2.238 304 N HA 0.044 4.784 4.740 0.001 0.000 0.235 304 N C 0.585 176.146 175.510 0.084 0.000 1.209 304 N CA -0.129 53.039 53.050 0.196 0.000 0.879 304 N CB 0.097 38.673 38.487 0.148 0.000 1.136 304 N HN 0.654 nan 8.380 nan 0.000 0.517 305 N N 0.498 119.241 118.700 0.071 0.000 2.236 305 N HA -0.019 4.722 4.740 0.001 0.000 0.196 305 N C 0.616 176.158 175.510 0.052 0.000 1.114 305 N CA 0.034 53.092 53.050 0.013 0.000 0.859 305 N CB 0.440 38.937 38.487 0.017 0.000 0.982 305 N HN 0.265 nan 8.380 nan 0.000 0.493 306 K N 0.287 120.774 120.400 0.146 0.000 2.769 306 K HA 0.141 4.462 4.320 0.001 0.000 0.313 306 K C 0.782 177.556 176.600 0.290 0.000 0.981 306 K CA -0.316 56.074 56.287 0.173 0.000 1.048 306 K CB -0.207 32.372 32.500 0.132 0.000 3.495 306 K HN -0.098 nan 8.250 nan 0.000 1.181 307 N N 0.326 119.169 118.700 0.238 0.000 2.250 307 N HA -0.035 4.706 4.740 0.001 0.000 0.181 307 N C -0.204 175.425 175.510 0.200 0.000 1.017 307 N CA 0.832 54.022 53.050 0.233 0.000 0.866 307 N CB 0.294 38.871 38.487 0.150 0.000 0.985 307 N HN 0.266 nan 8.380 nan 0.000 0.429 308 R N -0.724 119.869 120.500 0.155 0.000 2.711 308 R HA 0.317 4.658 4.340 0.001 0.000 0.284 308 R C -1.435 174.831 176.300 -0.056 0.000 0.968 308 R CA -0.804 55.314 56.100 0.030 0.000 0.924 308 R CB 1.379 31.714 30.300 0.057 0.000 1.162 308 R HN 0.012 nan 8.270 nan 0.000 0.465 309 F N 2.852 122.511 119.950 -0.486 0.000 2.359 309 F HA 0.351 4.879 4.527 0.001 0.000 0.369 309 F C -0.892 174.734 175.800 -0.291 0.000 1.084 309 F CA -1.869 55.795 58.000 -0.560 0.000 1.096 309 F CB 0.470 38.896 39.000 -0.957 0.000 1.335 309 F HN 0.485 nan 8.300 nan 0.000 0.457 310 C N 6.914 126.158 119.300 -0.093 0.000 2.394 310 C HA 0.275 4.735 4.460 0.001 0.000 0.362 310 C C 1.428 176.166 174.990 -0.420 0.000 1.268 310 C CA -0.642 58.240 59.018 -0.227 0.000 1.828 310 C CB 0.210 27.912 27.740 -0.064 0.000 2.442 310 C HN 0.713 nan 8.230 nan 0.000 0.549 311 L N 3.152 124.014 121.223 -0.603 0.000 2.513 311 L HA 0.190 4.530 4.340 0.001 0.000 0.222 311 L C 2.450 179.027 176.870 -0.489 0.000 1.096 311 L CA 1.112 55.508 54.840 -0.741 0.000 0.857 311 L CB -1.529 39.870 42.059 -1.099 0.000 1.026 311 L HN 0.956 nan 8.230 nan 0.000 0.469 312 G N 0.652 109.228 108.800 -0.373 0.000 2.448 312 G HA2 -0.216 3.745 3.960 0.001 0.000 0.219 312 G HA3 -0.216 3.745 3.960 0.001 0.000 0.219 312 G C 1.517 176.323 174.900 -0.156 0.000 1.127 312 G CA 1.053 46.002 45.100 -0.252 0.000 0.766 312 G HN 0.507 nan 8.290 nan 0.000 0.552 313 L N -1.290 119.852 121.223 -0.134 0.000 2.509 313 L HA 0.467 4.808 4.340 0.001 0.000 0.222 313 L C 0.753 177.580 176.870 -0.071 0.000 1.123 313 L CA -0.085 54.709 54.840 -0.078 0.000 0.856 313 L CB -0.194 41.837 42.059 -0.047 0.000 0.985 313 L HN -0.097 nan 8.230 nan 0.000 0.456 314 L N 1.118 122.278 121.223 -0.104 0.000 2.416 314 L HA 0.262 4.603 4.340 0.001 0.000 0.272 314 L C 0.369 177.223 176.870 -0.027 0.000 1.161 314 L CA -0.020 54.785 54.840 -0.058 0.000 0.845 314 L CB 0.832 42.848 42.059 -0.071 0.000 1.119 314 L HN 0.133 nan 8.230 nan 0.000 0.464 315 S N 2.387 118.082 115.700 -0.009 0.000 2.651 315 S HA 0.414 4.885 4.470 0.001 0.000 0.291 315 S C -0.454 174.147 174.600 0.001 0.000 1.141 315 S CA -0.767 57.429 58.200 -0.006 0.000 1.027 315 S CB 1.531 64.725 63.200 -0.011 0.000 1.043 315 S HN 0.724 nan 8.310 nan 0.000 0.530 316 N N 0.523 119.221 118.700 -0.003 0.000 2.572 316 N HA 0.197 4.937 4.740 0.001 0.000 0.287 316 N C 0.332 175.835 175.510 -0.012 0.000 1.136 316 N CA -0.379 52.664 53.050 -0.010 0.000 0.900 316 N CB 1.166 39.648 38.487 -0.008 0.000 1.484 316 N HN 0.387 nan 8.380 nan 0.000 0.526 317 V N 0.787 120.693 119.914 -0.015 0.000 3.241 317 V HA 0.030 4.151 4.120 0.001 0.000 0.269 317 V C 0.658 176.745 176.094 -0.011 0.000 1.151 317 V CA 1.234 63.527 62.300 -0.012 0.000 1.158 317 V CB -0.686 31.129 31.823 -0.012 0.000 0.764 317 V HN 0.638 nan 8.190 nan 0.000 0.508 318 N N -0.000 118.692 118.700 -0.013 0.000 2.203 318 N HA 0.214 4.955 4.740 0.001 0.000 0.207 318 N C 0.719 176.225 175.510 -0.007 0.000 1.130 318 N CA -0.344 52.700 53.050 -0.010 0.000 0.861 318 N CB 0.279 38.758 38.487 -0.013 0.000 1.005 318 N HN 0.500 nan 8.380 nan 0.000 0.507 319 R N 1.992 122.489 120.500 -0.006 0.000 2.734 319 R HA 0.055 4.396 4.340 0.001 0.000 0.266 319 R C -0.399 175.902 176.300 0.002 0.000 1.044 319 R CA 0.347 56.447 56.100 -0.000 0.000 1.128 319 R CB 0.273 30.574 30.300 0.002 0.000 1.010 319 R HN 0.351 nan 8.270 nan 0.000 0.461 320 N N 0.019 118.723 118.700 0.006 0.000 2.455 320 N HA 0.111 4.852 4.740 0.001 0.000 0.278 320 N C 0.306 175.823 175.510 0.011 0.000 1.291 320 N CA -0.488 52.566 53.050 0.007 0.000 0.780 320 N CB 1.771 40.261 38.487 0.006 0.000 1.520 320 N HN 0.577 nan 8.380 nan 0.000 0.486 321 S N 0.029 115.735 115.700 0.011 0.000 2.380 321 S HA -0.361 4.110 4.470 0.001 0.000 0.229 321 S C 1.974 176.588 174.600 0.023 0.000 1.050 321 S CA 2.426 60.635 58.200 0.014 0.000 1.100 321 S CB -1.414 61.794 63.200 0.014 0.000 0.984 321 S HN 0.815 nan 8.310 nan 0.000 0.434 322 T N 1.222 115.791 114.554 0.024 0.000 2.759 322 T HA -0.040 4.310 4.350 0.001 0.000 0.269 322 T C 1.748 176.473 174.700 0.042 0.000 1.042 322 T CA 1.604 63.723 62.100 0.033 0.000 1.140 322 T CB -0.736 68.146 68.868 0.024 0.000 0.864 322 T HN 0.519 nan 8.240 nan 0.000 0.455 323 I N 0.419 121.010 120.570 0.036 0.000 2.252 323 I HA -0.060 4.111 4.170 0.001 0.000 0.245 323 I C 2.732 178.876 176.117 0.045 0.000 1.102 323 I CA 1.558 62.886 61.300 0.047 0.000 1.385 323 I CB -0.373 37.650 38.000 0.037 0.000 1.064 323 I HN 0.326 nan 8.210 nan 0.000 0.414 324 E N 1.404 121.621 120.200 0.028 0.000 2.077 324 E HA -0.256 4.095 4.350 0.001 0.000 0.193 324 E C 1.816 178.427 176.600 0.019 0.000 0.989 324 E CA 1.601 58.008 56.400 0.012 0.000 0.800 324 E CB -0.303 29.399 29.700 0.002 0.000 0.746 324 E HN 0.385 nan 8.360 nan 0.000 0.452 325 N N -1.093 117.633 118.700 0.044 0.000 2.007 325 N HA -0.202 4.539 4.740 0.001 0.000 0.197 325 N C 1.509 177.102 175.510 0.138 0.000 1.050 325 N CA 2.359 55.458 53.050 0.081 0.000 0.856 325 N CB -0.202 38.347 38.487 0.104 0.000 1.050 325 N HN 0.185 nan 8.380 nan 0.000 0.423 326 T N 1.021 115.660 114.554 0.143 0.000 2.653 326 T HA -0.176 4.175 4.350 0.001 0.000 0.268 326 T C 1.912 176.675 174.700 0.105 0.000 1.035 326 T CA 1.303 63.503 62.100 0.168 0.000 1.154 326 T CB -0.363 68.587 68.868 0.136 0.000 0.862 326 T HN 0.336 nan 8.240 nan 0.000 0.441 327 R N 0.515 121.031 120.500 0.028 0.000 2.139 327 R HA -0.013 4.328 4.340 0.001 0.000 0.243 327 R C 2.667 178.884 176.300 -0.139 0.000 1.145 327 R CA 1.164 57.218 56.100 -0.075 0.000 0.976 327 R CB -0.178 30.077 30.300 -0.076 0.000 0.866 327 R HN 0.368 nan 8.270 nan 0.000 0.449 328 R N -0.716 119.713 120.500 -0.117 0.000 2.235 328 R HA -0.053 4.288 4.340 0.001 0.000 0.213 328 R C 1.258 177.384 176.300 -0.290 0.000 1.059 328 R CA 0.760 56.730 56.100 -0.215 0.000 0.997 328 R CB 0.008 30.161 30.300 -0.245 0.000 0.884 328 R HN 0.424 nan 8.270 nan 0.000 0.462 329 H N -0.296 118.738 119.070 -0.059 0.000 2.551 329 H HA 0.158 4.714 4.556 0.001 0.000 0.271 329 H C 1.924 177.218 175.328 -0.056 0.000 0.984 329 H CA 0.181 56.212 56.048 -0.028 0.000 1.164 329 H CB 0.506 30.284 29.762 0.026 0.000 1.437 329 H HN 0.147 nan 8.280 nan 0.000 0.550 330 I N 0.347 120.870 120.570 -0.078 0.000 2.226 330 I HA -0.200 3.971 4.170 0.001 0.000 0.245 330 I C 2.002 177.986 176.117 -0.222 0.000 1.100 330 I CA 1.110 62.274 61.300 -0.227 0.000 1.374 330 I CB -0.443 37.214 38.000 -0.571 0.000 1.057 330 I HN 0.329 nan 8.210 nan 0.000 0.413 331 G N 1.474 110.085 108.800 -0.315 0.000 2.634 331 G HA2 -0.401 3.560 3.960 0.001 0.000 0.309 331 G HA3 -0.401 3.560 3.960 0.001 0.000 0.309 331 G C 0.862 175.598 174.900 -0.273 0.000 1.265 331 G CA 0.744 45.686 45.100 -0.264 0.000 0.998 331 G HN 0.334 nan 8.290 nan 0.000 0.551 332 K N 1.998 122.459 120.400 0.101 0.000 2.365 332 K HA 0.278 4.599 4.320 0.001 0.000 0.199 332 K C 1.941 178.602 176.600 0.101 0.000 1.045 332 K CA 1.137 57.550 56.287 0.210 0.000 0.962 332 K CB -0.428 32.188 32.500 0.193 0.000 0.759 332 K HN 1.688 nan 8.250 nan 0.000 0.469 333 G N 1.127 109.970 108.800 0.072 0.000 2.574 333 G HA2 -0.326 3.635 3.960 0.001 0.000 0.286 333 G HA3 -0.326 3.635 3.960 0.001 0.000 0.286 333 G C -0.380 174.688 174.900 0.280 0.000 1.212 333 G CA -0.058 45.159 45.100 0.195 0.000 0.979 333 G HN 0.205 nan 8.290 nan 0.000 0.557 334 V N 1.698 121.826 119.914 0.357 0.000 2.547 334 V HA 0.693 4.814 4.120 0.001 0.000 0.299 334 V C 0.221 176.497 176.094 0.304 0.000 1.040 334 V CA 0.044 62.512 62.300 0.281 0.000 0.913 334 V CB 1.576 33.527 31.823 0.213 0.000 0.992 334 V HN 1.073 nan 8.190 nan 0.000 0.449 335 H N 6.638 125.812 119.070 0.174 0.000 2.504 335 H HA 0.501 5.057 4.556 0.001 0.000 0.322 335 H C -1.314 174.165 175.328 0.252 0.000 1.055 335 H CA -0.990 55.169 56.048 0.185 0.000 1.231 335 H CB 1.377 31.221 29.762 0.135 0.000 1.417 335 H HN 0.585 nan 8.280 nan 0.000 0.472 336 L N 6.599 128.054 121.223 0.386 0.000 2.262 336 L HA 0.180 4.521 4.340 0.001 0.000 0.288 336 L C -1.067 176.040 176.870 0.394 0.000 1.035 336 L CA -0.793 54.268 54.840 0.369 0.000 0.820 336 L CB 0.621 42.980 42.059 0.499 0.000 1.204 336 L HN 0.573 nan 8.230 nan 0.000 0.424 337 Y N 4.051 124.341 120.300 -0.017 0.000 2.335 337 Y HA 0.333 4.882 4.550 -0.001 0.000 0.338 337 Y C -1.282 174.560 175.900 -0.097 0.000 0.977 337 Y CA -1.267 56.790 58.100 -0.071 0.000 1.114 337 Y CB 1.197 39.524 38.460 -0.222 0.000 1.182 337 Y HN 0.407 nan 8.280 nan 0.000 0.463 338 Y N 6.763 126.580 120.300 -0.805 0.000 2.345 338 Y HA 0.661 5.213 4.550 0.003 0.000 0.331 338 Y C -1.681 173.688 175.900 -0.885 0.000 0.959 338 Y CA -0.700 56.754 58.100 -1.077 0.000 1.204 338 Y CB 1.076 38.311 38.460 -2.042 0.000 1.135 338 Y HN 0.559 nan 8.280 nan 0.000 0.477 339 V N 5.443 124.702 119.914 -1.091 0.000 2.969 339 V HA 0.589 4.709 4.120 0.001 0.000 0.304 339 V C 0.166 175.929 176.094 -0.552 0.000 1.192 339 V CA 0.008 61.818 62.300 -0.816 0.000 0.962 339 V CB 1.617 32.974 31.823 -0.777 0.000 1.045 339 V HN 1.053 nan 8.190 nan 0.000 0.428 340 G N 4.032 112.586 108.800 -0.410 0.000 2.341 340 G HA2 0.053 4.014 3.960 0.001 0.000 0.292 340 G HA3 0.053 4.014 3.960 0.001 0.000 0.292 340 G C 1.440 176.195 174.900 -0.242 0.000 1.021 340 G CA 1.136 46.090 45.100 -0.243 0.000 0.905 340 G HN 2.729 nan 8.290 nan 0.000 0.508 341 G N -1.706 106.864 108.800 -0.383 0.000 2.179 341 G HA2 -0.203 3.758 3.960 0.001 0.000 0.257 341 G HA3 -0.203 3.758 3.960 0.001 0.000 0.257 341 G C -0.011 174.829 174.900 -0.100 0.000 1.010 341 G CA 1.057 46.059 45.100 -0.163 0.000 0.736 341 G HN 1.099 nan 8.290 nan 0.000 0.513 342 E N -1.131 118.907 120.200 -0.270 0.000 2.314 342 E HA 0.559 4.910 4.350 0.001 0.000 0.272 342 E C -0.249 176.193 176.600 -0.263 0.000 0.884 342 E CA -0.695 55.576 56.400 -0.215 0.000 0.753 342 E CB 2.986 32.520 29.700 -0.276 0.000 1.213 342 E HN 0.706 nan 8.360 nan 0.000 0.432 343 V N 0.752 120.569 119.914 -0.161 0.000 2.581 343 V HA 0.631 4.752 4.120 0.001 0.000 0.303 343 V C -1.487 174.460 176.094 -0.244 0.000 1.041 343 V CA -0.316 61.945 62.300 -0.065 0.000 0.907 343 V CB 0.691 32.645 31.823 0.218 0.000 0.994 343 V HN 0.605 nan 8.190 nan 0.000 0.442 344 Y N 2.844 123.178 120.300 0.056 0.000 2.524 344 Y HA 0.862 5.412 4.550 0.001 0.000 0.344 344 Y C 0.379 176.337 175.900 0.096 0.000 1.012 344 Y CA -0.428 57.724 58.100 0.087 0.000 1.068 344 Y CB 2.472 40.991 38.460 0.098 0.000 1.249 344 Y HN 1.015 nan 8.280 nan 0.000 0.468 345 A N 1.945 124.915 122.820 0.250 0.000 2.319 345 A HA 0.572 4.893 4.320 0.001 0.000 0.310 345 A C -1.108 176.567 177.584 0.153 0.000 1.152 345 A CA -0.619 51.524 52.037 0.177 0.000 0.783 345 A CB 0.964 20.052 19.000 0.146 0.000 1.184 345 A HN 0.756 nan 8.150 nan 0.000 0.474 346 E N 1.758 122.041 120.200 0.139 0.000 2.210 346 E HA 0.382 4.733 4.350 0.001 0.000 0.266 346 E C -1.252 175.443 176.600 0.158 0.000 0.883 346 E CA -0.522 55.962 56.400 0.141 0.000 0.761 346 E CB 1.576 31.369 29.700 0.156 0.000 1.156 346 E HN 0.685 nan 8.360 nan 0.000 0.412 347 C N 6.655 126.025 119.300 0.117 0.000 2.289 347 C HA 0.285 4.746 4.460 0.001 0.000 0.340 347 C C 0.961 176.021 174.990 0.117 0.000 1.152 347 C CA -0.473 58.612 59.018 0.112 0.000 1.650 347 C CB -1.393 26.384 27.740 0.061 0.000 2.203 347 C HN 0.781 nan 8.230 nan 0.000 0.511 348 L N 4.771 126.080 121.223 0.142 0.000 2.529 348 L HA 0.189 4.529 4.340 0.001 0.000 0.223 348 L C 1.765 178.705 176.870 0.116 0.000 1.113 348 L CA 0.866 55.779 54.840 0.121 0.000 0.861 348 L CB -0.823 41.309 42.059 0.123 0.000 1.012 348 L HN 0.726 nan 8.230 nan 0.000 0.461 349 S N -0.460 115.319 115.700 0.132 0.000 2.589 349 S HA -0.021 4.450 4.470 0.001 0.000 0.265 349 S C 0.992 175.657 174.600 0.109 0.000 1.342 349 S CA -0.326 57.949 58.200 0.125 0.000 1.005 349 S CB 0.552 63.849 63.200 0.161 0.000 0.909 349 S HN 0.252 nan 8.310 nan 0.000 0.555 350 D N 1.043 121.509 120.400 0.111 0.000 2.323 350 D HA 0.168 4.809 4.640 0.001 0.000 0.209 350 D C 0.339 176.697 176.300 0.097 0.000 0.973 350 D CA 0.538 54.598 54.000 0.100 0.000 0.874 350 D CB 0.053 40.919 40.800 0.111 0.000 0.930 350 D HN 0.328 nan 8.370 nan 0.000 0.521 351 S N -0.359 115.410 115.700 0.116 0.000 2.687 351 S HA 0.422 4.893 4.470 0.001 0.000 0.283 351 S C 0.453 175.106 174.600 0.088 0.000 1.170 351 S CA -0.697 57.566 58.200 0.105 0.000 1.008 351 S CB 2.073 65.355 63.200 0.136 0.000 1.026 351 S HN -0.073 nan 8.310 nan 0.000 0.541 352 S N 0.645 116.377 115.700 0.053 0.000 2.634 352 S HA 0.542 5.013 4.470 0.001 0.000 0.261 352 S C -0.123 174.422 174.600 -0.092 0.000 1.271 352 S CA -0.483 57.672 58.200 -0.075 0.000 0.985 352 S CB 0.213 63.288 63.200 -0.209 0.000 0.968 352 S HN 0.509 nan 8.310 nan 0.000 0.568 353 I N 0.350 120.732 120.570 -0.314 0.000 2.969 353 I HA 0.485 4.656 4.170 0.001 0.000 0.307 353 I C -1.733 174.069 176.117 -0.526 0.000 1.149 353 I CA -0.646 60.526 61.300 -0.212 0.000 1.008 353 I CB 1.899 39.844 38.000 -0.091 0.000 1.232 353 I HN 0.452 nan 8.210 nan 0.000 0.435 354 F N 4.008 123.973 119.950 0.026 0.000 2.539 354 F HA 0.579 5.107 4.527 0.002 0.000 0.318 354 F C -0.459 175.368 175.800 0.046 0.000 1.135 354 F CA -0.791 57.209 58.000 0.001 0.000 0.915 354 F CB 1.862 40.829 39.000 -0.055 0.000 1.176 354 F HN -0.134 nan 8.300 nan 0.000 0.440 355 V N 2.826 122.813 119.914 0.121 0.000 2.604 355 V HA 0.460 4.581 4.120 0.001 0.000 0.305 355 V C -0.733 175.407 176.094 0.077 0.000 1.043 355 V CA -0.844 61.541 62.300 0.140 0.000 0.888 355 V CB 1.870 33.754 31.823 0.103 0.000 0.995 355 V HN 0.758 nan 8.190 nan 0.000 0.429 356 Q N 2.604 122.512 119.800 0.180 0.000 2.394 356 Q HA 0.592 4.933 4.340 0.001 0.000 0.259 356 Q C -0.895 175.198 176.000 0.155 0.000 1.021 356 Q CA -0.113 55.774 55.803 0.140 0.000 0.805 356 Q CB 1.518 30.419 28.738 0.272 0.000 1.226 356 Q HN 0.778 nan 8.270 nan 0.000 0.476 357 S N 3.789 119.562 115.700 0.122 0.000 2.779 357 S HA 0.359 4.829 4.470 0.001 0.000 0.293 357 S C 0.435 175.120 174.600 0.142 0.000 1.150 357 S CA -0.538 57.741 58.200 0.133 0.000 1.057 357 S CB 0.921 64.200 63.200 0.131 0.000 1.021 357 S HN 0.879 nan 8.310 nan 0.000 0.485 358 R N 3.297 123.896 120.500 0.164 0.000 2.080 358 R HA -0.154 4.187 4.340 0.001 0.000 0.236 358 R C 2.075 178.508 176.300 0.223 0.000 1.137 358 R CA 2.214 58.426 56.100 0.186 0.000 0.943 358 R CB -0.594 29.818 30.300 0.186 0.000 0.846 358 R HN 0.786 nan 8.270 nan 0.000 0.431 359 N N 0.252 119.103 118.700 0.252 0.000 2.021 359 N HA -0.263 4.478 4.740 0.001 0.000 0.198 359 N C 1.916 177.516 175.510 0.150 0.000 1.041 359 N CA 2.101 55.267 53.050 0.193 0.000 0.862 359 N CB -0.440 38.162 38.487 0.191 0.000 1.048 359 N HN 0.268 nan 8.380 nan 0.000 0.427 360 C N 0.569 119.939 119.300 0.117 0.000 2.393 360 C HA -0.099 4.362 4.460 0.001 0.000 0.276 360 C C 2.291 177.247 174.990 -0.056 0.000 1.215 360 C CA 1.598 60.629 59.018 0.021 0.000 1.743 360 C CB -1.901 25.816 27.740 -0.038 0.000 2.044 360 C HN 0.593 nan 8.230 nan 0.000 0.464 361 N N -1.564 117.121 118.700 -0.026 0.000 2.205 361 N HA -0.214 4.527 4.740 0.001 0.000 0.186 361 N C 1.678 177.188 175.510 0.000 0.000 1.015 361 N CA 1.718 54.739 53.050 -0.048 0.000 0.862 361 N CB -0.361 38.197 38.487 0.118 0.000 0.986 361 N HN 0.731 nan 8.380 nan 0.000 0.429 362 Y N 0.710 121.012 120.300 0.004 0.000 2.263 362 Y HA -0.151 4.400 4.550 0.001 0.000 0.292 362 Y C 2.448 178.360 175.900 0.020 0.000 1.130 362 Y CA 1.385 59.498 58.100 0.021 0.000 1.179 362 Y CB -0.348 38.143 38.460 0.051 0.000 0.998 362 Y HN 0.159 nan 8.280 nan 0.000 0.532 363 H N -1.558 117.645 119.070 0.222 0.000 2.428 363 H HA -0.071 4.486 4.556 0.001 0.000 0.296 363 H C 1.435 176.776 175.328 0.022 0.000 1.062 363 H CA 2.298 58.435 56.048 0.148 0.000 1.350 363 H CB -0.109 29.731 29.762 0.129 0.000 1.403 363 H HN 0.327 nan 8.280 nan 0.000 0.533 364 H N -1.553 117.260 119.070 -0.428 0.000 2.562 364 H HA 0.266 4.823 4.556 0.001 0.000 0.267 364 H C 1.774 176.823 175.328 -0.466 0.000 0.959 364 H CA 0.767 56.413 56.048 -0.670 0.000 1.204 364 H CB 0.525 29.431 29.762 -1.427 0.000 1.430 364 H HN 0.552 nan 8.280 nan 0.000 0.545 365 G N -0.410 108.266 108.800 -0.205 0.000 2.175 365 G HA2 -0.255 3.706 3.960 0.001 0.000 0.244 365 G HA3 -0.255 3.706 3.960 0.001 0.000 0.244 365 G C 0.326 175.318 174.900 0.153 0.000 0.982 365 G CA -0.099 44.966 45.100 -0.058 0.000 0.641 365 G HN 0.361 nan 8.290 nan 0.000 0.527 366 F N 0.811 120.777 119.950 0.028 0.000 2.472 366 F HA 0.325 4.853 4.527 0.002 0.000 0.312 366 F C 1.494 177.318 175.800 0.040 0.000 1.256 366 F CA -0.693 57.330 58.000 0.038 0.000 1.275 366 F CB 0.274 39.299 39.000 0.041 0.000 1.228 366 F HN 0.071 nan 8.300 nan 0.000 0.567 367 H N 2.614 121.795 119.070 0.184 0.000 2.764 367 H HA 0.079 4.635 4.556 0.001 0.000 0.341 367 H C -1.893 173.492 175.328 0.095 0.000 1.072 367 H CA -1.878 54.221 56.048 0.085 0.000 1.444 367 H CB 1.488 31.273 29.762 0.039 0.000 1.458 367 H HN 0.163 nan 8.280 nan 0.000 0.572 368 P HA -0.185 nan 4.420 nan 0.000 0.218 368 P C 1.092 178.533 177.300 0.235 0.000 1.150 368 P CA 2.671 65.828 63.100 0.094 0.000 0.841 368 P CB 0.073 31.743 31.700 -0.050 0.000 0.784 369 T N -6.760 108.053 114.554 0.432 0.000 3.107 369 T HA 0.092 4.442 4.350 0.001 0.000 0.249 369 T C 0.618 175.376 174.700 0.097 0.000 1.096 369 T CA -0.130 62.103 62.100 0.222 0.000 1.012 369 T CB -1.183 67.782 68.868 0.161 0.000 0.977 369 T HN -0.081 nan 8.240 nan 0.000 0.527 370 T N 2.940 117.582 114.554 0.147 0.000 2.866 370 T HA 0.236 4.587 4.350 0.001 0.000 0.293 370 T C -0.047 174.639 174.700 -0.023 0.000 1.005 370 T CA 0.005 62.139 62.100 0.057 0.000 1.162 370 T CB 0.440 69.426 68.868 0.197 0.000 0.968 370 T HN 0.158 nan 8.240 nan 0.000 0.530 371 V N 4.674 124.492 119.914 -0.160 0.000 2.328 371 V HA 0.199 4.320 4.120 0.001 0.000 0.278 371 V C 0.459 176.500 176.094 -0.088 0.000 1.021 371 V CA -0.927 61.203 62.300 -0.283 0.000 0.838 371 V CB 0.784 32.151 31.823 -0.760 0.000 0.999 371 V HN 1.041 nan 8.190 nan 0.000 0.447 372 C N 5.313 124.609 119.300 -0.006 0.000 2.514 372 C HA 0.364 4.825 4.460 0.001 0.000 0.392 372 C C 0.629 175.637 174.990 0.029 0.000 1.294 372 C CA -0.774 58.273 59.018 0.047 0.000 1.957 372 C CB 0.144 27.927 27.740 0.072 0.000 2.541 372 C HN 0.885 nan 8.230 nan 0.000 0.569 373 K N 3.388 123.788 120.400 -0.001 0.000 2.201 373 K HA 0.582 4.903 4.320 0.001 0.000 0.278 373 K C -1.017 175.449 176.600 -0.223 0.000 1.027 373 K CA -0.203 55.922 56.287 -0.270 0.000 0.909 373 K CB 0.419 32.817 32.500 -0.170 0.000 1.062 373 K HN 0.698 nan 8.250 nan 0.000 0.465 374 I N 7.221 127.605 120.570 -0.309 0.000 2.405 374 I HA 0.264 4.435 4.170 0.001 0.000 0.280 374 I C -2.231 173.792 176.117 -0.156 0.000 1.027 374 I CA -2.680 58.534 61.300 -0.143 0.000 1.161 374 I CB 1.602 39.561 38.000 -0.068 0.000 1.300 374 I HN 0.483 nan 8.210 nan 0.000 0.463 375 P HA -0.010 nan 4.420 nan 0.000 0.271 375 P C -0.030 177.262 177.300 -0.013 0.000 1.244 375 P CA -0.211 62.853 63.100 -0.059 0.000 0.793 375 P CB 0.565 32.250 31.700 -0.025 0.000 0.984 376 S N 0.506 116.211 115.700 0.009 0.000 2.525 376 S HA 0.334 4.804 4.470 0.001 0.000 0.285 376 S C 1.410 176.033 174.600 0.039 0.000 1.283 376 S CA 1.006 59.228 58.200 0.036 0.000 1.072 376 S CB -1.587 61.641 63.200 0.047 0.000 0.867 376 S HN 0.833 nan 8.310 nan 0.000 0.492 377 G N 3.511 112.342 108.800 0.050 0.000 2.241 377 G HA2 -0.263 3.698 3.960 0.001 0.000 0.244 377 G HA3 -0.263 3.698 3.960 0.001 0.000 0.244 377 G C 0.520 175.449 174.900 0.048 0.000 0.998 377 G CA 0.052 45.182 45.100 0.049 0.000 0.621 377 G HN 0.923 nan 8.290 nan 0.000 0.519 378 C N 0.509 119.835 119.300 0.043 0.000 2.563 378 C HA 0.805 5.265 4.460 0.001 0.000 0.358 378 C C 1.127 176.156 174.990 0.065 0.000 1.336 378 C CA 0.483 59.529 59.018 0.047 0.000 2.454 378 C CB 1.311 29.072 27.740 0.035 0.000 2.448 378 C HN 0.791 nan 8.230 nan 0.000 0.670 379 S N -0.131 115.616 115.700 0.078 0.000 2.599 379 S HA 0.856 5.327 4.470 0.001 0.000 0.287 379 S C -1.545 173.141 174.600 0.143 0.000 1.105 379 S CA -0.472 57.794 58.200 0.110 0.000 0.899 379 S CB 1.331 64.591 63.200 0.100 0.000 1.100 379 S HN 0.696 nan 8.310 nan 0.000 0.482 380 L N 2.905 124.240 121.223 0.187 0.000 2.543 380 L HA 0.545 4.886 4.340 0.001 0.000 0.265 380 L C -0.971 176.023 176.870 0.206 0.000 0.945 380 L CA -0.317 54.636 54.840 0.189 0.000 0.869 380 L CB 1.891 44.024 42.059 0.123 0.000 1.294 380 L HN 0.771 nan 8.230 nan 0.000 0.405 381 K N 5.357 125.861 120.400 0.174 0.000 2.349 381 K HA 0.331 4.652 4.320 0.001 0.000 0.289 381 K C 0.845 177.415 176.600 -0.050 0.000 1.064 381 K CA -0.152 56.078 56.287 -0.095 0.000 0.947 381 K CB 0.395 32.776 32.500 -0.198 0.000 1.007 381 K HN 0.798 nan 8.250 nan 0.000 0.478 382 I N 1.478 122.026 120.570 -0.036 0.000 3.956 382 I HA 0.319 4.489 4.170 0.001 0.000 0.333 382 I C -0.552 175.665 176.117 0.166 0.000 1.302 382 I CA -0.338 61.000 61.300 0.064 0.000 1.122 382 I CB 0.176 38.242 38.000 0.111 0.000 1.013 382 I HN 0.316 nan 8.210 nan 0.000 0.405 383 F N 2.375 122.253 119.950 -0.120 0.000 2.623 383 F HA 0.443 4.971 4.527 0.001 0.000 0.323 383 F C -1.475 174.253 175.800 -0.120 0.000 1.158 383 F CA -1.107 56.849 58.000 -0.073 0.000 1.030 383 F CB 1.438 40.432 39.000 -0.010 0.000 1.280 383 F HN -0.036 nan 8.300 nan 0.000 0.474 384 N N 4.910 123.149 118.700 -0.768 0.000 2.626 384 N HA 0.278 5.019 4.740 0.001 0.000 0.249 384 N C 0.346 175.526 175.510 -0.550 0.000 1.021 384 N CA -0.368 52.367 53.050 -0.524 0.000 0.886 384 N CB 0.471 38.696 38.487 -0.437 0.000 1.149 384 N HN 0.539 nan 8.380 nan 0.000 0.517 385 N N 1.874 120.441 118.700 -0.221 0.000 2.037 385 N HA -0.262 4.479 4.740 0.001 0.000 0.196 385 N C 1.254 176.763 175.510 -0.001 0.000 1.034 385 N CA 1.095 54.200 53.050 0.092 0.000 0.861 385 N CB -0.193 38.479 38.487 0.309 0.000 1.039 385 N HN 0.694 nan 8.380 nan 0.000 0.427 386 Q N 1.078 120.831 119.800 -0.078 0.000 2.047 386 Q HA -0.260 4.081 4.340 0.001 0.000 0.211 386 Q C 1.798 177.738 176.000 -0.099 0.000 1.005 386 Q CA 2.061 57.807 55.803 -0.094 0.000 0.866 386 Q CB -0.358 28.322 28.738 -0.097 0.000 0.938 386 Q HN 0.307 nan 8.270 nan 0.000 0.414 387 E N -0.148 119.973 120.200 -0.132 0.000 2.038 387 E HA -0.185 4.166 4.350 0.001 0.000 0.195 387 E C 1.891 178.410 176.600 -0.135 0.000 1.000 387 E CA 1.703 58.018 56.400 -0.141 0.000 0.803 387 E CB -0.906 28.697 29.700 -0.162 0.000 0.750 387 E HN 0.433 nan 8.360 nan 0.000 0.448 388 F N 0.661 120.470 119.950 -0.236 0.000 2.065 388 F HA -0.246 4.282 4.527 0.000 0.000 0.298 388 F C 2.152 177.940 175.800 -0.020 0.000 1.112 388 F CA 2.213 60.161 58.000 -0.088 0.000 1.212 388 F CB -0.705 38.361 39.000 0.110 0.000 0.975 388 F HN 0.133 nan 8.300 nan 0.000 0.476 389 A N -0.170 122.665 122.820 0.025 0.000 1.917 389 A HA -0.321 4.000 4.320 0.001 0.000 0.219 389 A C 2.223 179.685 177.584 -0.203 0.000 1.182 389 A CA 2.017 53.978 52.037 -0.126 0.000 0.633 389 A CB -1.169 17.727 19.000 -0.172 0.000 0.819 389 A HN 0.661 nan 8.150 nan 0.000 0.448 390 Q N -1.002 118.694 119.800 -0.173 0.000 2.030 390 Q HA -0.166 4.174 4.340 0.001 0.000 0.204 390 Q C 2.037 177.923 176.000 -0.190 0.000 0.986 390 Q CA 1.434 57.144 55.803 -0.155 0.000 0.843 390 Q CB -0.204 28.459 28.738 -0.125 0.000 0.904 390 Q HN 0.499 nan 8.270 nan 0.000 0.420 391 L N 0.741 121.804 121.223 -0.267 0.000 2.013 391 L HA -0.211 4.130 4.340 0.001 0.000 0.212 391 L C 2.479 179.181 176.870 -0.281 0.000 1.073 391 L CA 1.399 56.067 54.840 -0.288 0.000 0.753 391 L CB -1.278 40.544 42.059 -0.395 0.000 0.890 391 L HN 0.416 nan 8.230 nan 0.000 0.432 392 L N 0.056 121.026 121.223 -0.423 0.000 2.079 392 L HA -0.161 4.180 4.340 0.001 0.000 0.210 392 L C 2.554 179.326 176.870 -0.164 0.000 1.081 392 L CA 2.076 56.716 54.840 -0.333 0.000 0.752 392 L CB -0.782 41.051 42.059 -0.377 0.000 0.896 392 L HN 0.213 nan 8.230 nan 0.000 0.433 393 A N -1.230 121.502 122.820 -0.147 0.000 1.873 393 A HA -0.227 4.094 4.320 0.001 0.000 0.215 393 A C 2.165 179.714 177.584 -0.058 0.000 1.186 393 A CA 1.611 53.595 52.037 -0.088 0.000 0.616 393 A CB -0.555 18.392 19.000 -0.089 0.000 0.823 393 A HN 0.634 nan 8.150 nan 0.000 0.442 394 Q N -0.066 119.697 119.800 -0.062 0.000 2.364 394 Q HA -0.051 4.289 4.340 0.001 0.000 0.207 394 Q C 2.093 178.106 176.000 0.022 0.000 0.970 394 Q CA 1.253 57.038 55.803 -0.030 0.000 0.888 394 Q CB -0.074 28.646 28.738 -0.030 0.000 0.951 394 Q HN 0.643 nan 8.270 nan 0.000 0.469 395 S N -0.011 115.698 115.700 0.015 0.000 2.414 395 S HA -0.081 4.390 4.470 0.001 0.000 0.227 395 S C 1.770 176.417 174.600 0.077 0.000 1.022 395 S CA 0.406 58.647 58.200 0.068 0.000 0.958 395 S CB -0.172 63.016 63.200 -0.021 0.000 0.797 395 S HN 0.322 nan 8.310 nan 0.000 0.493 396 V N 4.607 124.540 119.914 0.032 0.000 2.338 396 V HA -0.351 3.770 4.120 0.001 0.000 0.218 396 V C 1.709 177.845 176.094 0.071 0.000 0.919 396 V CA 2.593 64.914 62.300 0.035 0.000 1.030 396 V CB -0.778 31.056 31.823 0.017 0.000 0.699 396 V HN 0.794 nan 8.190 nan 0.000 0.531 397 N N -0.054 118.687 118.700 0.069 0.000 2.617 397 N HA -0.155 4.585 4.740 0.001 0.000 0.198 397 N C 1.360 176.953 175.510 0.140 0.000 1.317 397 N CA 1.404 54.505 53.050 0.084 0.000 0.892 397 N CB -1.048 37.471 38.487 0.054 0.000 1.041 397 N HN 0.964 nan 8.380 nan 0.000 0.450 398 H N -0.349 118.736 119.070 0.025 0.000 2.539 398 H HA 0.224 4.781 4.556 0.001 0.000 0.267 398 H C 0.616 175.974 175.328 0.051 0.000 0.982 398 H CA 0.136 56.202 56.048 0.030 0.000 1.146 398 H CB 0.026 29.798 29.762 0.017 0.000 1.382 398 H HN 0.452 nan 8.280 nan 0.000 0.577 399 G N -0.236 108.647 108.800 0.138 0.000 2.497 399 G HA2 -0.261 3.699 3.960 0.001 0.000 0.686 399 G HA3 -0.261 3.699 3.960 0.001 0.000 0.686 399 G C -0.463 174.507 174.900 0.117 0.000 1.288 399 G CA -0.164 45.001 45.100 0.109 0.000 0.899 399 G HN 0.218 nan 8.290 nan 0.000 0.608 400 F N 0.113 120.073 119.950 0.016 0.000 2.317 400 F HA 0.239 4.767 4.527 0.002 0.000 0.293 400 F C 2.320 178.150 175.800 0.050 0.000 1.085 400 F CA 1.923 59.938 58.000 0.024 0.000 1.390 400 F CB 0.109 39.117 39.000 0.013 0.000 1.077 400 F HN 0.724 nan 8.300 nan 0.000 0.517 401 E N -0.241 120.142 120.200 0.306 0.000 2.058 401 E HA -0.245 4.106 4.350 0.001 0.000 0.194 401 E C 2.036 178.664 176.600 0.047 0.000 0.997 401 E CA 2.130 58.654 56.400 0.206 0.000 0.801 401 E CB -0.172 29.583 29.700 0.092 0.000 0.746 401 E HN 0.517 nan 8.360 nan 0.000 0.450 402 T N -1.724 112.792 114.554 -0.062 0.000 2.985 402 T HA -0.042 4.308 4.350 0.001 0.000 0.266 402 T C 1.880 176.527 174.700 -0.088 0.000 1.076 402 T CA 0.856 62.879 62.100 -0.129 0.000 1.135 402 T CB 0.060 68.721 68.868 -0.344 0.000 0.890 402 T HN 0.098 nan 8.240 nan 0.000 0.480 403 V N 0.071 119.925 119.914 -0.100 0.000 2.591 403 V HA 0.055 4.176 4.120 0.001 0.000 0.249 403 V C 2.022 178.073 176.094 -0.071 0.000 1.053 403 V CA 0.904 63.140 62.300 -0.105 0.000 1.068 403 V CB -0.709 31.019 31.823 -0.158 0.000 0.689 403 V HN 0.693 nan 8.190 nan 0.000 0.462 404 Y N 0.123 120.234 120.300 -0.314 0.000 2.293 404 Y HA -0.140 4.411 4.550 0.001 0.000 0.291 404 Y C 2.525 178.374 175.900 -0.085 0.000 1.137 404 Y CA 1.219 59.163 58.100 -0.261 0.000 1.202 404 Y CB 0.310 38.615 38.460 -0.258 0.000 0.990 404 Y HN 0.290 nan 8.280 nan 0.000 0.537 405 E N 0.808 120.986 120.200 -0.036 0.000 2.338 405 E HA -0.150 4.201 4.350 0.001 0.000 0.197 405 E C 1.949 178.551 176.600 0.004 0.000 1.007 405 E CA 0.617 56.968 56.400 -0.082 0.000 0.849 405 E CB -0.165 29.505 29.700 -0.050 0.000 0.774 405 E HN 0.594 nan 8.360 nan 0.000 0.506 406 L N 0.508 121.768 121.223 0.062 0.000 2.549 406 L HA -0.089 4.252 4.340 0.001 0.000 0.229 406 L C 2.028 179.043 176.870 0.242 0.000 1.158 406 L CA 0.699 55.642 54.840 0.172 0.000 0.842 406 L CB -0.436 41.706 42.059 0.138 0.000 0.952 406 L HN 0.062 nan 8.230 nan 0.000 0.452 407 T N -0.470 114.166 114.554 0.136 0.000 2.788 407 T HA -0.173 4.178 4.350 0.001 0.000 0.268 407 T C 1.831 176.560 174.700 0.048 0.000 1.044 407 T CA 1.136 63.302 62.100 0.109 0.000 1.139 407 T CB -0.053 68.868 68.868 0.089 0.000 0.867 407 T HN 0.342 nan 8.240 nan 0.000 0.454 408 K N 0.705 121.123 120.400 0.030 0.000 2.280 408 K HA 0.109 4.429 4.320 0.001 0.000 0.202 408 K C 2.111 178.742 176.600 0.052 0.000 1.047 408 K CA 0.742 57.039 56.287 0.017 0.000 0.942 408 K CB -0.094 32.416 32.500 0.015 0.000 0.739 408 K HN 0.276 nan 8.250 nan 0.000 0.457 409 M N -0.101 119.579 119.600 0.134 0.000 2.419 409 M HA -0.090 4.390 4.480 0.001 0.000 0.264 409 M C 1.721 178.026 176.300 0.008 0.000 1.082 409 M CA 0.975 56.400 55.300 0.208 0.000 1.119 409 M CB -0.395 32.501 32.600 0.492 0.000 1.398 409 M HN 0.213 nan 8.290 nan 0.000 0.453 410 C N 0.635 119.858 119.300 -0.127 0.000 2.562 410 C HA 0.052 4.513 4.460 0.001 0.000 0.266 410 C C 1.604 176.368 174.990 -0.377 0.000 1.382 410 C CA 0.213 59.018 59.018 -0.356 0.000 1.742 410 C CB -1.152 26.430 27.740 -0.264 0.000 1.812 410 C HN 0.534 nan 8.230 nan 0.000 0.559 411 T N -0.940 113.432 114.554 -0.303 0.000 2.885 411 T HA 0.777 5.128 4.350 0.001 0.000 0.285 411 T C -0.933 173.660 174.700 -0.179 0.000 1.019 411 T CA -0.429 61.437 62.100 -0.390 0.000 1.010 411 T CB 1.622 70.160 68.868 -0.549 0.000 1.022 411 T HN 0.170 nan 8.240 nan 0.000 0.466 412 I N 1.547 122.046 120.570 -0.118 0.000 2.582 412 I HA 0.514 4.685 4.170 0.001 0.000 0.292 412 I C -0.071 176.099 176.117 0.088 0.000 1.066 412 I CA -1.112 60.197 61.300 0.014 0.000 1.053 412 I CB 2.468 40.489 38.000 0.034 0.000 1.241 412 I HN 0.526 nan 8.210 nan 0.000 0.421 413 R N 6.766 127.366 120.500 0.166 0.000 2.562 413 R HA 0.824 5.165 4.340 0.001 0.000 0.298 413 R C -0.975 175.531 176.300 0.343 0.000 0.961 413 R CA -0.806 55.433 56.100 0.232 0.000 0.881 413 R CB 2.325 32.701 30.300 0.126 0.000 1.159 413 R HN 0.649 nan 8.270 nan 0.000 0.450 414 M N -0.820 118.955 119.600 0.293 0.000 2.421 414 M HA 0.505 4.986 4.480 0.001 0.000 0.287 414 M C -0.947 175.462 176.300 0.183 0.000 1.183 414 M CA -0.804 54.671 55.300 0.291 0.000 0.916 414 M CB 2.470 35.140 32.600 0.117 0.000 1.701 414 M HN 0.530 nan 8.290 nan 0.000 0.470 415 S N 1.324 117.204 115.700 0.300 0.000 2.578 415 S HA 0.831 5.302 4.470 0.001 0.000 0.301 415 S C -1.060 173.595 174.600 0.091 0.000 1.091 415 S CA -0.671 57.667 58.200 0.229 0.000 1.032 415 S CB 1.081 64.484 63.200 0.339 0.000 1.064 415 S HN 0.567 nan 8.310 nan 0.000 0.508 416 F N 1.505 121.637 119.950 0.303 0.000 2.415 416 F HA 0.547 5.075 4.527 0.001 0.000 0.348 416 F C 1.172 177.111 175.800 0.232 0.000 1.119 416 F CA -0.463 57.679 58.000 0.237 0.000 1.069 416 F CB 1.132 40.228 39.000 0.160 0.000 1.124 416 F HN 0.534 nan 8.300 nan 0.000 0.472 417 V N -0.429 119.735 119.914 0.416 0.000 0.473 417 V HA -0.360 3.760 4.120 0.001 0.000 0.092 417 V C 0.359 176.651 176.094 0.330 0.000 2.433 417 V CA 1.459 63.951 62.300 0.320 0.000 3.661 417 V CB -1.242 30.710 31.823 0.215 0.000 0.941 417 V HN 0.707 nan 8.190 nan 0.000 0.987 418 K N 1.418 121.930 120.400 0.187 0.000 2.123 418 K HA 0.657 4.978 4.320 0.001 0.000 0.259 418 K C 0.286 176.564 176.600 -0.536 0.000 0.960 418 K CA 0.510 56.724 56.287 -0.122 0.000 0.872 418 K CB 1.660 34.100 32.500 -0.098 0.000 1.079 418 K HN 0.555 nan 8.250 nan 0.000 0.440 419 G N 0.617 108.555 108.800 -1.437 0.000 2.568 419 G HA2 0.632 4.593 3.960 0.001 0.000 0.293 419 G HA3 0.632 4.593 3.960 0.001 0.000 0.293 419 G C -1.213 173.177 174.900 -0.849 0.000 1.347 419 G CA -0.638 43.265 45.100 -1.996 0.000 1.039 419 G HN 0.737 nan 8.290 nan 0.000 0.523 420 W N -2.592 118.268 121.300 -0.733 0.000 2.989 420 W HA 0.611 5.272 4.660 0.001 0.000 0.344 420 W C 0.398 176.844 176.519 -0.122 0.000 1.233 420 W CA -0.251 56.881 57.345 -0.356 0.000 1.187 420 W CB 0.258 29.514 29.460 -0.340 0.000 1.443 420 W HN 1.910 nan 8.180 nan 0.000 0.573 421 G N 0.858 109.695 108.800 0.062 0.000 2.509 421 G HA2 0.270 4.231 3.960 0.001 0.000 0.259 421 G HA3 0.270 4.231 3.960 0.001 0.000 0.259 421 G C 0.216 175.110 174.900 -0.009 0.000 1.169 421 G CA 0.675 45.751 45.100 -0.040 0.000 0.953 421 G HN 2.067 nan 8.290 nan 0.000 0.563 422 A N -0.344 122.421 122.820 -0.091 0.000 2.366 422 A HA 0.558 4.879 4.320 0.001 0.000 0.249 422 A C 1.212 178.741 177.584 -0.091 0.000 1.084 422 A CA 1.503 53.485 52.037 -0.092 0.000 0.794 422 A CB -0.037 18.876 19.000 -0.144 0.000 1.034 422 A HN 1.769 nan 8.150 nan 0.000 0.491 423 E N -1.261 118.835 120.200 -0.174 0.000 2.637 423 E HA -0.238 4.112 4.350 0.001 0.000 0.265 423 E C -0.756 175.456 176.600 -0.646 0.000 1.073 423 E CA 2.008 58.205 56.400 -0.338 0.000 0.778 423 E CB -1.932 27.577 29.700 -0.317 0.000 1.362 423 E HN 0.819 nan 8.360 nan 0.000 0.413 424 Y N -1.999 118.204 120.300 -0.161 0.000 3.297 424 Y HA 0.125 4.676 4.550 0.001 0.000 0.165 424 Y C 1.616 177.237 175.900 -0.465 0.000 0.957 424 Y CA 0.674 58.663 58.100 -0.184 0.000 1.825 424 Y CB 0.133 38.606 38.460 0.022 0.000 1.403 424 Y HN 0.153 nan 8.280 nan 0.000 0.297 425 H N -1.461 117.665 119.070 0.094 0.000 3.861 425 H HA 0.361 4.917 4.556 0.001 0.000 0.266 425 H C 0.035 175.371 175.328 0.012 0.000 1.134 425 H CA -0.259 55.810 56.048 0.036 0.000 1.195 425 H CB 0.702 30.489 29.762 0.041 0.000 1.552 425 H HN 0.038 nan 8.280 nan 0.000 0.840 426 R N 0.918 121.493 120.500 0.124 0.000 3.774 426 R HA -0.156 4.185 4.340 0.001 0.000 0.320 426 R C -0.588 175.759 176.300 0.078 0.000 1.175 426 R CA 0.735 56.868 56.100 0.055 0.000 0.849 426 R CB -1.762 28.549 30.300 0.018 0.000 1.365 426 R HN 0.610 nan 8.270 nan 0.000 0.502 427 Q N -0.005 119.867 119.800 0.121 0.000 2.214 427 Q HA 0.453 4.794 4.340 0.001 0.000 0.251 427 Q C -0.526 175.553 176.000 0.131 0.000 0.936 427 Q CA -1.077 54.773 55.803 0.078 0.000 0.894 427 Q CB 1.448 30.195 28.738 0.015 0.000 1.252 427 Q HN -0.125 nan 8.270 nan 0.000 0.448 428 D N 0.989 121.391 120.400 0.003 0.000 2.372 428 D HA -0.046 4.594 4.640 0.001 0.000 0.243 428 D C 0.839 176.843 176.300 -0.493 0.000 1.121 428 D CA -0.312 53.614 54.000 -0.123 0.000 0.898 428 D CB 1.834 42.521 40.800 -0.188 0.000 1.202 428 D HN 0.482 nan 8.370 nan 0.000 0.428 429 V N 3.008 122.169 119.914 -1.255 0.000 2.527 429 V HA -0.283 3.838 4.120 0.001 0.000 0.255 429 V C 2.151 177.381 176.094 -1.441 0.000 1.081 429 V CA 2.914 63.951 62.300 -2.104 0.000 1.092 429 V CB -0.717 29.362 31.823 -2.906 0.000 0.673 429 V HN 0.853 nan 8.190 nan 0.000 0.470 430 T N -3.274 110.693 114.554 -0.978 0.000 3.077 430 T HA -0.086 4.265 4.350 0.001 0.000 0.269 430 T C 1.550 176.090 174.700 -0.267 0.000 1.146 430 T CA 1.477 63.289 62.100 -0.479 0.000 1.091 430 T CB -0.384 68.335 68.868 -0.249 0.000 0.892 430 T HN 0.504 nan 8.240 nan 0.000 0.533 431 S N 1.308 116.810 115.700 -0.329 0.000 2.575 431 S HA 0.139 4.610 4.470 0.001 0.000 0.215 431 S C 0.996 175.495 174.600 -0.169 0.000 0.966 431 S CA 0.148 58.230 58.200 -0.197 0.000 0.911 431 S CB 0.060 63.151 63.200 -0.182 0.000 0.780 431 S HN 0.900 nan 8.310 nan 0.000 0.514 432 T N 0.647 115.071 114.554 -0.217 0.000 2.875 432 T HA 0.329 4.680 4.350 0.001 0.000 0.284 432 T C -1.836 172.909 174.700 0.075 0.000 0.995 432 T CA -1.952 60.096 62.100 -0.087 0.000 1.060 432 T CB 1.684 70.486 68.868 -0.110 0.000 0.967 432 T HN -0.131 nan 8.240 nan 0.000 0.476 433 P HA 0.055 nan 4.420 nan 0.000 0.217 433 P C -0.011 177.389 177.300 0.167 0.000 1.150 433 P CA 0.330 63.498 63.100 0.113 0.000 0.832 433 P CB 0.062 31.815 31.700 0.088 0.000 0.787 434 C N 1.641 121.103 119.300 0.270 0.000 2.442 434 C HA 0.542 5.002 4.460 0.001 0.000 0.335 434 C C -0.284 175.040 174.990 0.556 0.000 1.134 434 C CA -0.763 58.483 59.018 0.379 0.000 1.344 434 C CB 0.250 28.255 27.740 0.442 0.000 1.956 434 C HN 0.414 nan 8.230 nan 0.000 0.438 435 W N 3.504 124.913 121.300 0.181 0.000 3.062 435 W HA 0.860 5.520 4.660 0.001 0.000 0.336 435 W C -1.591 175.048 176.519 0.201 0.000 1.224 435 W CA -1.438 55.971 57.345 0.107 0.000 1.159 435 W CB 0.655 30.000 29.460 -0.191 0.000 1.454 435 W HN 0.652 nan 8.180 nan 0.000 0.569 436 I N -0.764 120.002 120.570 0.326 0.000 3.042 436 I HA 0.723 4.893 4.170 0.001 0.000 0.310 436 I C -1.212 175.075 176.117 0.285 0.000 1.117 436 I CA -1.101 60.337 61.300 0.231 0.000 1.003 436 I CB 2.655 40.861 38.000 0.344 0.000 1.228 436 I HN 0.540 nan 8.210 nan 0.000 0.443 437 E N 3.385 123.724 120.200 0.232 0.000 2.210 437 E HA 0.642 4.993 4.350 0.001 0.000 0.266 437 E C -1.696 175.017 176.600 0.188 0.000 0.883 437 E CA -0.701 55.843 56.400 0.239 0.000 0.761 437 E CB 2.028 31.895 29.700 0.280 0.000 1.156 437 E HN 0.651 nan 8.360 nan 0.000 0.412 438 I N 3.716 124.340 120.570 0.091 0.000 2.378 438 I HA 0.282 4.452 4.170 0.001 0.000 0.291 438 I C -0.779 175.272 176.117 -0.110 0.000 0.992 438 I CA -0.863 60.444 61.300 0.013 0.000 1.154 438 I CB 1.358 39.354 38.000 -0.007 0.000 1.315 438 I HN 0.568 nan 8.210 nan 0.000 0.448 439 H N 6.081 125.080 119.070 -0.118 0.000 2.638 439 H HA 0.348 4.904 4.556 0.001 0.000 0.303 439 H C -0.795 174.447 175.328 -0.142 0.000 1.034 439 H CA -0.592 55.395 56.048 -0.102 0.000 1.225 439 H CB 0.983 30.728 29.762 -0.028 0.000 1.394 439 H HN 0.257 nan 8.280 nan 0.000 0.477 440 L N 4.632 125.732 121.223 -0.205 0.000 2.407 440 L HA 0.043 4.383 4.340 0.001 0.000 0.282 440 L C 1.414 178.179 176.870 -0.175 0.000 1.110 440 L CA 0.646 55.317 54.840 -0.281 0.000 0.863 440 L CB -0.479 41.250 42.059 -0.550 0.000 1.207 440 L HN 0.874 nan 8.230 nan 0.000 0.454 441 H N 2.700 121.591 119.070 -0.299 0.000 2.387 441 H HA -0.129 4.428 4.556 0.001 0.000 0.299 441 H C 1.837 176.904 175.328 -0.436 0.000 1.090 441 H CA 0.833 56.712 56.048 -0.281 0.000 1.332 441 H CB 0.518 30.166 29.762 -0.190 0.000 1.386 441 H HN 0.837 nan 8.280 nan 0.000 0.516 442 G N 1.838 110.385 108.800 -0.423 0.000 2.480 442 G HA2 -0.212 3.749 3.960 0.001 0.000 0.216 442 G HA3 -0.212 3.749 3.960 0.001 0.000 0.216 442 G C -0.775 173.119 174.900 -1.677 0.000 1.200 442 G CA 0.613 45.143 45.100 -0.950 0.000 0.782 442 G HN 0.322 nan 8.290 nan 0.000 0.554 443 P HA -0.057 nan 4.420 nan 0.000 0.215 443 P C 2.112 179.234 177.300 -0.297 0.000 1.153 443 P CA 0.782 63.498 63.100 -0.640 0.000 0.853 443 P CB -0.134 31.089 31.700 -0.794 0.000 0.788 444 L N -0.993 120.037 121.223 -0.322 0.000 2.046 444 L HA -0.229 4.112 4.340 0.001 0.000 0.208 444 L C 2.794 179.600 176.870 -0.106 0.000 1.077 444 L CA 1.611 56.368 54.840 -0.138 0.000 0.747 444 L CB -0.867 41.109 42.059 -0.137 0.000 0.896 444 L HN 0.028 nan 8.230 nan 0.000 0.432 445 Q N -0.498 119.154 119.800 -0.246 0.000 2.050 445 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 445 Q C 2.210 178.223 176.000 0.022 0.000 0.980 445 Q CA 1.830 57.537 55.803 -0.161 0.000 0.840 445 Q CB -0.092 28.497 28.738 -0.248 0.000 0.898 445 Q HN 0.464 nan 8.270 nan 0.000 0.424 446 W N 0.313 121.687 121.300 0.124 0.000 2.363 446 W HA -0.164 4.496 4.660 0.001 0.000 0.296 446 W C 2.006 178.610 176.519 0.142 0.000 1.212 446 W CA 0.278 57.709 57.345 0.143 0.000 1.260 446 W CB -1.151 28.433 29.460 0.208 0.000 1.131 446 W HN 0.318 nan 8.180 nan 0.000 0.530 447 L N 1.411 122.871 121.223 0.396 0.000 2.042 447 L HA -0.207 4.133 4.340 0.001 0.000 0.210 447 L C 1.935 178.897 176.870 0.152 0.000 1.076 447 L CA 2.588 57.598 54.840 0.283 0.000 0.749 447 L CB -1.435 40.809 42.059 0.308 0.000 0.893 447 L HN -0.118 nan 8.230 nan 0.000 0.432 448 D N -0.528 119.942 120.400 0.117 0.000 2.087 448 D HA -0.251 4.389 4.640 0.001 0.000 0.192 448 D C 2.062 178.409 176.300 0.078 0.000 0.993 448 D CA 1.429 55.470 54.000 0.069 0.000 0.828 448 D CB 0.013 40.837 40.800 0.041 0.000 0.968 448 D HN 0.118 nan 8.370 nan 0.000 0.448 449 K N -0.454 120.013 120.400 0.111 0.000 2.189 449 K HA -0.128 4.192 4.320 0.001 0.000 0.207 449 K C 1.927 178.577 176.600 0.083 0.000 1.046 449 K CA 0.866 57.217 56.287 0.106 0.000 0.928 449 K CB -0.448 32.141 32.500 0.148 0.000 0.720 449 K HN 0.169 nan 8.250 nan 0.000 0.458 450 V N -0.179 119.785 119.914 0.084 0.000 2.492 450 V HA -0.042 4.079 4.120 0.001 0.000 0.241 450 V C 2.012 178.119 176.094 0.022 0.000 1.041 450 V CA 0.824 63.154 62.300 0.050 0.000 1.057 450 V CB -0.294 31.554 31.823 0.042 0.000 0.711 450 V HN 0.180 nan 8.190 nan 0.000 0.468 451 L N 1.182 122.404 121.223 -0.002 0.000 2.187 451 L HA -0.177 4.164 4.340 0.001 0.000 0.213 451 L C 2.491 179.385 176.870 0.041 0.000 1.100 451 L CA 2.001 56.805 54.840 -0.059 0.000 0.765 451 L CB -0.884 41.115 42.059 -0.100 0.000 0.904 451 L HN 0.590 nan 8.230 nan 0.000 0.437 452 T N -3.127 111.458 114.554 0.051 0.000 3.227 452 T HA -0.150 4.201 4.350 0.001 0.000 0.257 452 T C 1.613 176.358 174.700 0.076 0.000 1.162 452 T CA 0.614 62.753 62.100 0.065 0.000 1.051 452 T CB -0.266 68.632 68.868 0.048 0.000 0.953 452 T HN 0.570 nan 8.240 nan 0.000 0.535 453 Q N 0.637 120.488 119.800 0.084 0.000 2.135 453 Q HA -0.102 4.239 4.340 0.001 0.000 0.204 453 Q C 0.141 176.205 176.000 0.108 0.000 0.981 453 Q CA 0.559 56.415 55.803 0.087 0.000 0.856 453 Q CB -0.548 28.244 28.738 0.090 0.000 0.902 453 Q HN 0.425 nan 8.270 nan 0.000 0.425 454 M N -0.992 118.708 119.600 0.166 0.000 4.179 454 M HA -0.042 4.439 4.480 0.001 0.000 0.157 454 M C -0.032 176.352 176.300 0.140 0.000 1.512 454 M CA 1.065 56.447 55.300 0.137 0.000 1.104 454 M CB -1.503 31.131 32.600 0.057 0.000 1.328 454 M HN 0.648 nan 8.290 nan 0.000 0.190 455 G N 0.251 109.017 108.800 -0.056 0.000 2.441 455 G HA2 0.577 4.537 3.960 0.001 0.000 0.225 455 G HA3 0.577 4.537 3.960 0.001 0.000 0.225 455 G C 0.111 174.651 174.900 -0.599 0.000 1.200 455 G CA 0.803 45.784 45.100 -0.198 0.000 0.947 455 G HN 2.072 nan 8.290 nan 0.000 0.484 456 S N -1.018 114.297 115.700 -0.641 0.000 2.827 456 S HA -0.122 4.349 4.470 0.001 0.000 0.269 456 S C -2.102 172.392 174.600 -0.178 0.000 1.323 456 S CA 1.207 59.076 58.200 -0.551 0.000 1.176 456 S CB -1.721 60.974 63.200 -0.842 0.000 1.436 456 S HN 0.708 nan 8.310 nan 0.000 0.673 457 P HA 0.297 nan 4.420 nan 0.000 0.252 457 P C -0.431 176.903 177.300 0.057 0.000 1.183 457 P CA 0.950 64.034 63.100 -0.027 0.000 0.973 457 P CB -0.204 31.482 31.700 -0.025 0.000 0.990 458 H N 3.102 122.142 119.070 -0.049 0.000 3.059 458 H HA 0.249 4.806 4.556 0.001 0.000 0.302 458 H C -0.163 175.157 175.328 -0.014 0.000 1.264 458 H CA -0.640 55.397 56.048 -0.020 0.000 1.615 458 H CB -0.105 29.653 29.762 -0.006 0.000 1.795 458 H HN 0.117 nan 8.280 nan 0.000 0.556 459 N N 4.206 122.798 118.700 -0.179 0.000 2.629 459 N HA -0.130 4.611 4.740 0.001 0.000 0.278 459 N C -2.466 173.041 175.510 -0.005 0.000 1.102 459 N CA 0.267 53.253 53.050 -0.107 0.000 0.759 459 N CB -0.207 38.192 38.487 -0.146 0.000 0.911 459 N HN 0.521 nan 8.380 nan 0.000 0.553 460 P HA -0.080 nan 4.420 nan 0.000 0.227 460 P C -0.025 177.282 177.300 0.011 0.000 1.036 460 P CA -0.029 63.072 63.100 0.002 0.000 1.080 460 P CB -0.417 31.275 31.700 -0.013 0.000 1.046 461 I N 0.247 120.835 120.570 0.030 0.000 3.331 461 I HA -0.210 3.961 4.170 0.001 0.000 0.355 461 I C 1.098 177.227 176.117 0.018 0.000 1.130 461 I CA 0.295 61.615 61.300 0.032 0.000 1.538 461 I CB -1.080 36.940 38.000 0.033 0.000 1.241 461 I HN 0.225 nan 8.210 nan 0.000 0.494 462 S N 3.070 118.781 115.700 0.019 0.000 2.617 462 S HA 0.476 4.947 4.470 0.001 0.000 0.259 462 S C 0.947 175.554 174.600 0.013 0.000 1.301 462 S CA -0.027 58.180 58.200 0.013 0.000 0.984 462 S CB 0.572 63.780 63.200 0.013 0.000 0.954 462 S HN 1.138 nan 8.310 nan 0.000 0.572 463 S N 0.465 116.171 115.700 0.009 0.000 2.749 463 S HA 0.366 4.837 4.470 0.001 0.000 0.246 463 S C 0.338 174.943 174.600 0.009 0.000 1.023 463 S CA -0.212 57.993 58.200 0.009 0.000 1.012 463 S CB 0.340 63.543 63.200 0.006 0.000 0.942 463 S HN 0.486 nan 8.310 nan 0.000 0.531 464 V N -0.398 119.522 119.914 0.010 0.000 3.161 464 V HA 0.287 4.408 4.120 0.001 0.000 0.228 464 V C 1.325 177.425 176.094 0.011 0.000 1.415 464 V CA 0.413 62.719 62.300 0.009 0.000 1.285 464 V CB 0.212 32.039 31.823 0.007 0.000 1.100 464 V HN 0.446 nan 8.190 nan 0.000 0.478 465 S N 0.000 115.707 115.700 0.012 0.000 2.498 465 S HA 0.000 4.471 4.470 0.001 0.000 0.327 465 S CA 0.000 58.209 58.200 0.014 0.000 1.107 465 S CB 0.000 63.210 63.200 0.016 0.000 0.593 465 S HN 0.000 nan 8.310 nan 0.000 0.517