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_A DATA FIRST_RESID 268 DATA SEQUENCE PKHWCSIVYY ELNNRVGEAF HASSTSVLVD GFTDPSNNKN RFCLGLLSNV DATA SEQUENCE NRNSTIENTR RHIGKGVHLY YVGGEVYAEC LSDSSIFVQS RNCNYHHGFH DATA SEQUENCE PTTVCKIPSG CSLKIFNNQE FAQLLAQSVN HGFETVYELT KMCTIRMSFV DATA SEQUENCE KGWGAEYHRQ DVTSTPCWIE IHLHGPLQWL DKVLTQMGSP HNPISSVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 268 P HA 0.000 nan 4.420 nan 0.000 0.216 268 P C 0.000 177.455 177.300 0.259 0.000 1.155 268 P CA 0.000 63.218 63.100 0.198 0.000 0.800 268 P CB 0.000 31.803 31.700 0.172 0.000 0.726 269 K N 2.468 123.003 120.400 0.225 0.000 2.552 269 K HA -0.082 4.237 4.320 -0.001 0.000 0.276 269 K C 0.342 177.127 176.600 0.309 0.000 0.960 269 K CA 0.387 56.794 56.287 0.200 0.000 0.961 269 K CB 0.318 32.866 32.500 0.081 0.000 0.902 269 K HN 0.305 nan 8.250 nan 0.000 0.515 270 H N 5.320 124.498 119.070 0.179 0.000 2.982 270 H HA 0.010 4.565 4.556 -0.001 0.000 0.261 270 H C 0.414 175.731 175.328 -0.018 0.000 1.603 270 H CA -0.649 55.422 56.048 0.039 0.000 1.398 270 H CB -0.507 29.265 29.762 0.018 0.000 1.693 270 H HN 0.707 nan 8.280 nan 0.000 0.535 271 W N 2.599 123.737 121.300 -0.271 0.000 2.678 271 W HA 0.171 4.830 4.660 -0.001 0.000 0.256 271 W C 0.108 176.260 176.519 -0.611 0.000 1.280 271 W CA -0.196 56.864 57.345 -0.474 0.000 1.345 271 W CB -1.076 27.950 29.460 -0.723 0.000 1.118 271 W HN 0.461 nan 8.180 nan 0.000 0.629 272 C N 0.467 119.150 119.300 -1.028 0.000 3.321 272 C HA 0.808 5.268 4.460 -0.001 0.000 0.329 272 C C -0.137 174.302 174.990 -0.919 0.000 1.394 272 C CA -0.548 57.828 59.018 -1.069 0.000 1.291 272 C CB 1.474 28.651 27.740 -0.939 0.000 1.606 272 C HN 0.294 nan 8.230 nan 0.000 0.463 273 S N 0.267 115.612 115.700 -0.591 0.000 2.541 273 S HA 0.854 5.324 4.470 -0.001 0.000 0.280 273 S C -1.252 173.211 174.600 -0.228 0.000 1.112 273 S CA -0.540 57.397 58.200 -0.439 0.000 0.925 273 S CB 1.074 64.082 63.200 -0.322 0.000 1.067 273 S HN 0.906 nan 8.310 nan 0.000 0.479 274 I N 2.206 122.677 120.570 -0.166 0.000 2.498 274 I HA 0.546 4.715 4.170 -0.001 0.000 0.290 274 I C -1.025 175.132 176.117 0.066 0.000 1.032 274 I CA -1.138 60.183 61.300 0.034 0.000 1.073 274 I CB 2.252 40.368 38.000 0.195 0.000 1.251 274 I HN 0.446 nan 8.210 nan 0.000 0.426 275 V N 5.675 125.683 119.914 0.157 0.000 2.555 275 V HA 0.334 4.454 4.120 -0.001 0.000 0.302 275 V C -0.910 175.299 176.094 0.191 0.000 1.038 275 V CA -0.682 61.692 62.300 0.124 0.000 0.887 275 V CB 1.939 33.776 31.823 0.023 0.000 0.991 275 V HN 0.499 nan 8.190 nan 0.000 0.434 276 Y N 5.010 125.293 120.300 -0.028 0.000 2.376 276 Y HA 0.689 5.238 4.550 -0.001 0.000 0.325 276 Y C -1.125 174.467 175.900 -0.512 0.000 1.199 276 Y CA -1.079 56.927 58.100 -0.156 0.000 1.206 276 Y CB 1.284 39.679 38.460 -0.107 0.000 1.229 276 Y HN 0.563 nan 8.280 nan 0.000 0.480 277 Y N 1.836 121.395 120.300 -1.235 0.000 2.581 277 Y HA 0.449 4.998 4.550 -0.000 0.000 0.345 277 Y C -0.862 174.299 175.900 -1.232 0.000 1.036 277 Y CA -1.147 56.178 58.100 -1.292 0.000 1.042 277 Y CB 2.264 39.579 38.460 -1.908 0.000 1.289 277 Y HN 0.474 nan 8.280 nan 0.000 0.471 278 E N 3.578 123.484 120.200 -0.490 0.000 2.460 278 E HA 0.463 4.813 4.350 -0.001 0.000 0.249 278 E C -0.613 175.987 176.600 0.001 0.000 0.962 278 E CA -0.159 56.104 56.400 -0.228 0.000 0.787 278 E CB 1.341 30.918 29.700 -0.206 0.000 1.341 278 E HN 0.669 nan 8.360 nan 0.000 0.407 279 L N 1.287 122.608 121.223 0.162 0.000 6.453 279 L HA -0.435 3.905 4.340 -0.001 0.000 0.053 279 L C 1.486 178.520 176.870 0.275 0.000 2.386 279 L CA 1.756 56.708 54.840 0.186 0.000 1.514 279 L CB -1.072 41.032 42.059 0.075 0.000 2.896 279 L HN 0.638 nan 8.230 nan 0.000 1.076 280 N N 0.521 119.315 118.700 0.157 0.000 2.353 280 N HA 0.023 4.762 4.740 -0.001 0.000 0.185 280 N C 0.001 175.636 175.510 0.208 0.000 1.098 280 N CA 0.463 53.617 53.050 0.173 0.000 0.872 280 N CB -0.404 38.133 38.487 0.083 0.000 0.970 280 N HN 0.593 nan 8.380 nan 0.000 0.467 281 N N 0.750 119.534 118.700 0.139 0.000 2.421 281 N HA 0.173 4.912 4.740 -0.001 0.000 0.285 281 N C -0.722 174.723 175.510 -0.107 0.000 1.027 281 N CA -0.648 52.428 53.050 0.042 0.000 0.918 281 N CB 1.909 40.386 38.487 -0.017 0.000 1.152 281 N HN 0.058 nan 8.380 nan 0.000 0.485 282 R N 1.780 122.114 120.500 -0.277 0.000 2.491 282 R HA 0.318 4.658 4.340 -0.001 0.000 0.283 282 R C -1.192 174.870 176.300 -0.397 0.000 1.072 282 R CA -0.139 55.538 56.100 -0.706 0.000 1.048 282 R CB 0.430 30.355 30.300 -0.625 0.000 0.983 282 R HN 0.309 nan 8.270 nan 0.000 0.450 283 V N 4.263 123.942 119.914 -0.391 0.000 2.525 283 V HA 0.581 4.700 4.120 -0.001 0.000 0.299 283 V C 0.378 176.508 176.094 0.060 0.000 1.034 283 V CA 0.143 62.372 62.300 -0.119 0.000 0.863 283 V CB 1.163 32.940 31.823 -0.077 0.000 0.999 283 V HN 1.160 nan 8.190 nan 0.000 0.423 284 G N 4.978 113.801 108.800 0.039 0.000 2.698 284 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.225 284 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.225 284 G C -0.575 174.351 174.900 0.044 0.000 1.345 284 G CA -0.271 44.875 45.100 0.077 0.000 0.871 284 G HN 0.724 nan 8.290 nan 0.000 0.540 285 E N -0.169 120.068 120.200 0.062 0.000 2.292 285 E HA 0.616 4.966 4.350 -0.001 0.000 0.258 285 E C 0.699 177.293 176.600 -0.010 0.000 1.115 285 E CA -0.329 56.079 56.400 0.014 0.000 0.929 285 E CB 1.166 30.872 29.700 0.010 0.000 1.161 285 E HN 1.099 nan 8.360 nan 0.000 0.453 286 A N 1.074 123.850 122.820 -0.074 0.000 2.340 286 A HA 0.365 4.684 4.320 -0.001 0.000 0.268 286 A C -1.017 176.369 177.584 -0.330 0.000 1.100 286 A CA -0.227 51.692 52.037 -0.196 0.000 0.803 286 A CB 0.057 18.941 19.000 -0.193 0.000 1.043 286 A HN 0.527 nan 8.150 nan 0.000 0.488 287 F N 1.363 120.838 119.950 -0.792 0.000 2.436 287 F HA 0.605 5.131 4.527 -0.001 0.000 0.340 287 F C -0.454 174.908 175.800 -0.730 0.000 1.113 287 F CA -0.428 57.068 58.000 -0.841 0.000 1.022 287 F CB 1.312 39.395 39.000 -1.529 0.000 1.128 287 F HN 0.650 nan 8.300 nan 0.000 0.466 288 H N 4.420 122.798 119.070 -1.152 0.000 2.539 288 H HA 0.585 5.140 4.556 -0.001 0.000 0.332 288 H C -0.260 174.398 175.328 -1.117 0.000 1.031 288 H CA -0.554 54.990 56.048 -0.840 0.000 1.206 288 H CB 1.522 31.009 29.762 -0.458 0.000 1.446 288 H HN 0.848 nan 8.280 nan 0.000 0.496 289 A N 2.261 124.675 122.820 -0.677 0.000 2.524 289 A HA 0.254 4.573 4.320 -0.001 0.000 0.250 289 A C 0.862 178.388 177.584 -0.096 0.000 1.078 289 A CA 0.339 52.164 52.037 -0.352 0.000 0.761 289 A CB -0.056 18.650 19.000 -0.490 0.000 1.012 289 A HN 0.834 nan 8.150 nan 0.000 0.500 290 S N 0.847 116.561 115.700 0.022 0.000 2.664 290 S HA 0.489 4.959 4.470 -0.001 0.000 0.245 290 S C 0.076 174.801 174.600 0.210 0.000 1.019 290 S CA 0.320 58.585 58.200 0.107 0.000 0.996 290 S CB -0.684 62.536 63.200 0.033 0.000 0.878 290 S HN 2.008 nan 8.310 nan 0.000 0.493 291 S N -0.088 115.808 115.700 0.326 0.000 2.578 291 S HA 0.380 4.849 4.470 -0.001 0.000 0.272 291 S C 0.482 175.431 174.600 0.581 0.000 1.145 291 S CA 0.017 58.436 58.200 0.364 0.000 0.835 291 S CB 0.555 63.934 63.200 0.297 0.000 1.104 291 S HN 0.462 nan 8.310 nan 0.000 0.458 292 T N -1.121 113.671 114.554 0.395 0.000 3.113 292 T HA 0.207 4.557 4.350 -0.001 0.000 0.263 292 T C 0.715 175.691 174.700 0.459 0.000 1.143 292 T CA 0.930 63.174 62.100 0.241 0.000 1.090 292 T CB -0.281 68.541 68.868 -0.076 0.000 0.922 292 T HN 0.875 nan 8.240 nan 0.000 0.521 293 S N 1.230 117.271 115.700 0.569 0.000 2.733 293 S HA 0.594 5.063 4.470 -0.001 0.000 0.307 293 S C -0.633 174.300 174.600 0.554 0.000 1.127 293 S CA -0.772 57.829 58.200 0.668 0.000 1.097 293 S CB 0.916 64.468 63.200 0.587 0.000 1.003 293 S HN 0.620 nan 8.310 nan 0.000 0.477 294 V N 4.321 124.598 119.914 0.605 0.000 2.604 294 V HA 0.733 4.852 4.120 -0.001 0.000 0.305 294 V C -1.003 175.270 176.094 0.298 0.000 1.043 294 V CA -0.887 61.655 62.300 0.404 0.000 0.888 294 V CB 1.438 33.490 31.823 0.380 0.000 0.995 294 V HN 0.741 nan 8.190 nan 0.000 0.429 295 L N 5.010 126.309 121.223 0.127 0.000 2.313 295 L HA 0.672 5.012 4.340 -0.001 0.000 0.283 295 L C -0.645 176.223 176.870 -0.004 0.000 1.013 295 L CA -0.852 54.031 54.840 0.071 0.000 0.816 295 L CB 2.006 44.071 42.059 0.010 0.000 1.236 295 L HN 0.546 nan 8.230 nan 0.000 0.419 296 V N 2.001 121.928 119.914 0.022 0.000 2.328 296 V HA 0.329 4.449 4.120 -0.001 0.000 0.278 296 V C -0.508 175.506 176.094 -0.134 0.000 1.021 296 V CA -0.526 61.720 62.300 -0.091 0.000 0.838 296 V CB 1.182 33.016 31.823 0.018 0.000 0.999 296 V HN 0.867 nan 8.190 nan 0.000 0.447 297 D N 3.031 123.283 120.400 -0.247 0.000 2.533 297 D HA 0.564 5.203 4.640 -0.001 0.000 0.247 297 D C 0.745 176.707 176.300 -0.563 0.000 1.056 297 D CA -0.429 53.371 54.000 -0.334 0.000 1.054 297 D CB 1.841 42.609 40.800 -0.052 0.000 1.400 297 D HN 0.399 nan 8.370 nan 0.000 0.533 298 G N -0.734 107.593 108.800 -0.787 0.000 3.518 298 G HA2 0.281 4.240 3.960 -0.001 0.000 0.273 298 G HA3 0.281 4.240 3.960 -0.001 0.000 0.273 298 G C -0.492 173.973 174.900 -0.726 0.000 1.199 298 G CA -0.315 44.334 45.100 -0.752 0.000 0.899 298 G HN 0.199 nan 8.290 nan 0.000 0.533 299 F N 0.070 119.898 119.950 -0.203 0.000 2.282 299 F HA 0.468 4.995 4.527 -0.001 0.000 0.289 299 F C 1.658 177.382 175.800 -0.126 0.000 0.959 299 F CA -0.294 57.621 58.000 -0.141 0.000 1.129 299 F CB 0.495 39.429 39.000 -0.110 0.000 1.864 299 F HN -0.037 nan 8.300 nan 0.000 0.569 300 T N -3.007 111.643 114.554 0.160 0.000 3.442 300 T HA 0.153 4.502 4.350 -0.001 0.000 0.295 300 T C -0.542 174.183 174.700 0.042 0.000 1.007 300 T CA -0.485 61.647 62.100 0.054 0.000 0.962 300 T CB -0.562 68.329 68.868 0.037 0.000 1.187 300 T HN 0.415 nan 8.240 nan 0.000 0.490 301 D N 3.203 123.634 120.400 0.052 0.000 2.325 301 D HA 0.165 4.804 4.640 -0.001 0.000 0.251 301 D C -1.134 175.198 176.300 0.053 0.000 1.196 301 D CA -1.730 52.295 54.000 0.042 0.000 0.866 301 D CB 2.152 42.977 40.800 0.042 0.000 1.101 301 D HN 0.116 nan 8.370 nan 0.000 0.476 302 P HA -0.069 nan 4.420 nan 0.000 0.223 302 P C 0.182 177.521 177.300 0.065 0.000 1.151 302 P CA 0.127 63.258 63.100 0.050 0.000 0.787 302 P CB 0.220 31.940 31.700 0.033 0.000 0.788 303 S N 1.385 117.124 115.700 0.065 0.000 2.506 303 S HA 0.025 4.494 4.470 -0.001 0.000 0.291 303 S C 0.905 175.577 174.600 0.120 0.000 1.230 303 S CA -0.062 58.182 58.200 0.073 0.000 1.107 303 S CB -0.727 62.512 63.200 0.065 0.000 0.942 303 S HN 0.254 nan 8.310 nan 0.000 0.502 304 N N 2.383 121.153 118.700 0.117 0.000 2.214 304 N HA 0.018 4.757 4.740 -0.001 0.000 0.214 304 N C 0.879 176.452 175.510 0.104 0.000 1.132 304 N CA -0.142 53.017 53.050 0.181 0.000 0.856 304 N CB 0.111 38.673 38.487 0.125 0.000 1.020 304 N HN 0.623 nan 8.380 nan 0.000 0.509 305 N N 0.602 119.343 118.700 0.069 0.000 2.336 305 N HA -0.038 4.701 4.740 -0.001 0.000 0.189 305 N C 0.593 176.122 175.510 0.033 0.000 1.113 305 N CA 0.157 53.211 53.050 0.007 0.000 0.858 305 N CB 0.374 38.863 38.487 0.002 0.000 0.970 305 N HN 0.288 nan 8.380 nan 0.000 0.471 306 K N 0.037 120.515 120.400 0.129 0.000 2.747 306 K HA 0.141 4.461 4.320 -0.001 0.000 0.314 306 K C 0.820 177.589 176.600 0.282 0.000 1.023 306 K CA -0.357 56.023 56.287 0.155 0.000 1.011 306 K CB -0.216 32.355 32.500 0.118 0.000 3.476 306 K HN -0.116 nan 8.250 nan 0.000 1.179 307 N N 0.454 119.294 118.700 0.234 0.000 2.171 307 N HA -0.047 4.693 4.740 -0.001 0.000 0.184 307 N C -0.077 175.566 175.510 0.221 0.000 1.021 307 N CA 1.028 54.221 53.050 0.237 0.000 0.854 307 N CB 0.226 38.801 38.487 0.148 0.000 0.994 307 N HN 0.260 nan 8.380 nan 0.000 0.426 308 R N -0.824 119.779 120.500 0.172 0.000 2.668 308 R HA 0.320 4.660 4.340 -0.001 0.000 0.279 308 R C -1.267 175.032 176.300 -0.002 0.000 0.976 308 R CA -0.750 55.386 56.100 0.061 0.000 0.978 308 R CB 1.245 31.582 30.300 0.063 0.000 1.133 308 R HN 0.037 nan 8.270 nan 0.000 0.484 309 F N 2.417 122.113 119.950 -0.423 0.000 2.564 309 F HA 0.332 4.859 4.527 -0.001 0.000 0.368 309 F C -1.029 174.598 175.800 -0.289 0.000 1.127 309 F CA -1.893 55.791 58.000 -0.527 0.000 1.170 309 F CB 0.417 38.785 39.000 -1.053 0.000 1.397 309 F HN 0.467 nan 8.300 nan 0.000 0.493 310 C N 6.280 125.570 119.300 -0.018 0.000 2.482 310 C HA 0.246 4.705 4.460 -0.001 0.000 0.378 310 C C 1.531 176.325 174.990 -0.326 0.000 1.284 310 C CA -0.498 58.424 59.018 -0.159 0.000 1.826 310 C CB -0.013 27.716 27.740 -0.018 0.000 2.473 310 C HN 0.716 nan 8.230 nan 0.000 0.562 311 L N 3.218 124.116 121.223 -0.540 0.000 2.529 311 L HA 0.193 4.532 4.340 -0.001 0.000 0.223 311 L C 2.407 179.021 176.870 -0.427 0.000 1.113 311 L CA 1.110 55.539 54.840 -0.685 0.000 0.861 311 L CB -1.176 40.259 42.059 -1.040 0.000 1.012 311 L HN 0.953 nan 8.230 nan 0.000 0.461 312 G N 0.603 109.215 108.800 -0.313 0.000 2.422 312 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.218 312 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.218 312 G C 1.538 176.368 174.900 -0.117 0.000 1.146 312 G CA 1.098 46.075 45.100 -0.205 0.000 0.769 312 G HN 0.500 nan 8.290 nan 0.000 0.547 313 L N -0.962 120.209 121.223 -0.088 0.000 2.313 313 L HA 0.388 4.727 4.340 -0.001 0.000 0.214 313 L C 0.990 177.839 176.870 -0.035 0.000 1.119 313 L CA -0.004 54.810 54.840 -0.042 0.000 0.809 313 L CB -0.496 41.553 42.059 -0.017 0.000 0.933 313 L HN -0.064 nan 8.230 nan 0.000 0.449 314 L N 1.578 122.767 121.223 -0.057 0.000 2.525 314 L HA 0.082 4.421 4.340 -0.001 0.000 0.278 314 L C 0.439 177.314 176.870 0.009 0.000 1.218 314 L CA 0.073 54.903 54.840 -0.016 0.000 0.878 314 L CB 0.346 42.390 42.059 -0.025 0.000 1.127 314 L HN 0.236 nan 8.230 nan 0.000 0.492 315 S N 2.637 118.350 115.700 0.021 0.000 2.690 315 S HA 0.433 4.902 4.470 -0.001 0.000 0.291 315 S C -0.303 174.311 174.600 0.024 0.000 1.138 315 S CA -0.784 57.426 58.200 0.018 0.000 1.013 315 S CB 1.582 64.787 63.200 0.009 0.000 1.053 315 S HN 0.737 nan 8.310 nan 0.000 0.539 316 N N 0.408 119.117 118.700 0.015 0.000 2.875 316 N HA 0.112 4.851 4.740 -0.001 0.000 0.253 316 N C 0.386 175.897 175.510 0.003 0.000 1.296 316 N CA -0.263 52.791 53.050 0.006 0.000 0.816 316 N CB 0.790 39.281 38.487 0.008 0.000 1.504 316 N HN 0.373 nan 8.380 nan 0.000 0.582 317 V N 0.566 120.479 119.914 -0.001 0.000 2.688 317 V HA -0.132 3.988 4.120 -0.001 0.000 0.256 317 V C 1.010 177.104 176.094 0.001 0.000 1.084 317 V CA 1.507 63.807 62.300 -0.000 0.000 1.103 317 V CB -0.602 31.220 31.823 -0.002 0.000 0.688 317 V HN 0.662 nan 8.190 nan 0.000 0.480 318 N N -0.145 118.554 118.700 -0.001 0.000 2.270 318 N HA 0.162 4.902 4.740 -0.001 0.000 0.198 318 N C 0.844 176.357 175.510 0.005 0.000 1.117 318 N CA -0.325 52.725 53.050 0.001 0.000 0.845 318 N CB 0.190 38.677 38.487 -0.001 0.000 0.980 318 N HN 0.508 nan 8.380 nan 0.000 0.486 319 R N 1.936 122.440 120.500 0.006 0.000 2.738 319 R HA 0.081 4.421 4.340 -0.001 0.000 0.268 319 R C -0.381 175.928 176.300 0.016 0.000 1.062 319 R CA 0.333 56.441 56.100 0.013 0.000 1.158 319 R CB 0.355 30.665 30.300 0.017 0.000 1.046 319 R HN 0.309 nan 8.270 nan 0.000 0.493 320 N N -0.520 118.193 118.700 0.021 0.000 2.610 320 N HA 0.051 4.791 4.740 -0.001 0.000 0.264 320 N C 0.206 175.732 175.510 0.027 0.000 1.348 320 N CA -0.420 52.643 53.050 0.022 0.000 0.819 320 N CB 1.567 40.067 38.487 0.021 0.000 1.521 320 N HN 0.564 nan 8.380 nan 0.000 0.497 321 S N -0.073 115.643 115.700 0.026 0.000 2.390 321 S HA -0.370 4.099 4.470 -0.001 0.000 0.234 321 S C 1.955 176.579 174.600 0.039 0.000 1.063 321 S CA 2.555 60.772 58.200 0.030 0.000 1.108 321 S CB -1.442 61.774 63.200 0.027 0.000 0.975 321 S HN 0.843 nan 8.310 nan 0.000 0.442 322 T N 1.061 115.638 114.554 0.039 0.000 2.833 322 T HA 0.022 4.371 4.350 -0.001 0.000 0.269 322 T C 1.711 176.447 174.700 0.059 0.000 1.054 322 T CA 1.420 63.549 62.100 0.048 0.000 1.135 322 T CB -0.684 68.210 68.868 0.043 0.000 0.869 322 T HN 0.534 nan 8.240 nan 0.000 0.466 323 I N 0.283 120.886 120.570 0.055 0.000 2.333 323 I HA 0.024 4.194 4.170 -0.001 0.000 0.246 323 I C 2.736 178.893 176.117 0.066 0.000 1.106 323 I CA 1.255 62.595 61.300 0.066 0.000 1.411 323 I CB -0.382 37.651 38.000 0.054 0.000 1.082 323 I HN 0.282 nan 8.210 nan 0.000 0.420 324 E N 1.557 121.787 120.200 0.050 0.000 2.085 324 E HA -0.277 4.072 4.350 -0.001 0.000 0.194 324 E C 1.801 178.431 176.600 0.051 0.000 0.994 324 E CA 1.809 58.231 56.400 0.038 0.000 0.801 324 E CB -0.306 29.410 29.700 0.027 0.000 0.743 324 E HN 0.402 nan 8.360 nan 0.000 0.453 325 N N -1.534 117.209 118.700 0.071 0.000 2.043 325 N HA -0.168 4.571 4.740 -0.001 0.000 0.193 325 N C 1.487 177.103 175.510 0.176 0.000 1.037 325 N CA 1.925 55.043 53.050 0.113 0.000 0.851 325 N CB -0.076 38.470 38.487 0.097 0.000 1.027 325 N HN 0.155 nan 8.380 nan 0.000 0.422 326 T N 0.628 115.265 114.554 0.137 0.000 2.746 326 T HA -0.093 4.257 4.350 -0.001 0.000 0.267 326 T C 1.820 176.598 174.700 0.131 0.000 1.039 326 T CA 1.021 63.215 62.100 0.157 0.000 1.142 326 T CB -0.221 68.733 68.868 0.143 0.000 0.866 326 T HN 0.296 nan 8.240 nan 0.000 0.444 327 R N 0.707 121.248 120.500 0.069 0.000 2.120 327 R HA 0.051 4.391 4.340 -0.001 0.000 0.234 327 R C 2.634 178.875 176.300 -0.098 0.000 1.123 327 R CA 0.961 57.045 56.100 -0.027 0.000 0.975 327 R CB -0.162 30.122 30.300 -0.026 0.000 0.866 327 R HN 0.302 nan 8.270 nan 0.000 0.446 328 R N -0.276 120.191 120.500 -0.054 0.000 2.241 328 R HA -0.082 4.257 4.340 -0.001 0.000 0.224 328 R C 0.854 176.956 176.300 -0.330 0.000 1.101 328 R CA 0.882 56.875 56.100 -0.179 0.000 0.995 328 R CB -0.019 30.179 30.300 -0.170 0.000 0.870 328 R HN 0.489 nan 8.270 nan 0.000 0.463 329 H N -0.844 118.182 119.070 -0.074 0.000 2.592 329 H HA 0.177 4.733 4.556 -0.000 0.000 0.279 329 H C 1.648 176.919 175.328 -0.094 0.000 1.089 329 H CA -0.058 55.958 56.048 -0.054 0.000 1.150 329 H CB 0.572 30.341 29.762 0.013 0.000 1.575 329 H HN 0.132 nan 8.280 nan 0.000 0.547 330 I N 0.190 120.668 120.570 -0.152 0.000 2.286 330 I HA -0.123 4.047 4.170 -0.001 0.000 0.245 330 I C 2.009 177.927 176.117 -0.331 0.000 1.104 330 I CA 0.990 62.086 61.300 -0.339 0.000 1.397 330 I CB -0.176 37.395 38.000 -0.715 0.000 1.072 330 I HN 0.347 nan 8.210 nan 0.000 0.417 331 G N 1.658 110.196 108.800 -0.436 0.000 2.651 331 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.315 331 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.315 331 G C 0.798 175.461 174.900 -0.396 0.000 1.258 331 G CA 0.655 45.496 45.100 -0.432 0.000 1.002 331 G HN 0.371 nan 8.290 nan 0.000 0.551 332 K N 2.518 122.932 120.400 0.024 0.000 2.551 332 K HA 0.286 4.606 4.320 -0.001 0.000 0.192 332 K C 2.016 178.650 176.600 0.057 0.000 1.027 332 K CA 0.921 57.309 56.287 0.168 0.000 1.059 332 K CB -0.385 32.218 32.500 0.173 0.000 0.831 332 K HN 1.387 nan 8.250 nan 0.000 0.508 333 G N 1.576 110.349 108.800 -0.044 0.000 2.685 333 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.329 333 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.329 333 G C -0.090 174.963 174.900 0.255 0.000 1.271 333 G CA 0.433 45.560 45.100 0.046 0.000 1.003 333 G HN 0.275 nan 8.290 nan 0.000 0.549 334 V N 0.827 120.924 119.914 0.305 0.000 2.962 334 V HA 0.703 4.822 4.120 -0.001 0.000 0.313 334 V C -0.430 175.840 176.094 0.293 0.000 1.099 334 V CA -0.102 62.372 62.300 0.290 0.000 0.971 334 V CB 2.020 34.016 31.823 0.289 0.000 1.028 334 V HN 1.039 nan 8.190 nan 0.000 0.430 335 H N 6.024 125.197 119.070 0.171 0.000 2.595 335 H HA 0.539 5.095 4.556 -0.001 0.000 0.313 335 H C -1.197 174.286 175.328 0.259 0.000 1.023 335 H CA -0.869 55.289 56.048 0.183 0.000 1.218 335 H CB 1.246 31.084 29.762 0.127 0.000 1.403 335 H HN 0.558 nan 8.280 nan 0.000 0.477 336 L N 5.621 127.131 121.223 0.480 0.000 2.289 336 L HA 0.229 4.569 4.340 -0.001 0.000 0.285 336 L C -1.073 176.138 176.870 0.569 0.000 1.049 336 L CA -0.714 54.410 54.840 0.473 0.000 0.804 336 L CB 0.938 43.284 42.059 0.478 0.000 1.195 336 L HN 0.591 nan 8.230 nan 0.000 0.428 337 Y N 3.530 123.979 120.300 0.247 0.000 2.421 337 Y HA 0.329 4.878 4.550 -0.001 0.000 0.339 337 Y C -1.523 174.359 175.900 -0.030 0.000 0.996 337 Y CA -1.234 56.912 58.100 0.075 0.000 1.046 337 Y CB 1.502 39.882 38.460 -0.135 0.000 1.226 337 Y HN 0.407 nan 8.280 nan 0.000 0.445 338 Y N 6.996 126.760 120.300 -0.894 0.000 2.328 338 Y HA 0.706 5.255 4.550 -0.001 0.000 0.333 338 Y C -1.672 173.684 175.900 -0.907 0.000 0.958 338 Y CA -0.823 56.583 58.100 -1.157 0.000 1.167 338 Y CB 1.201 38.315 38.460 -2.244 0.000 1.151 338 Y HN 0.581 nan 8.280 nan 0.000 0.470 339 V N 5.454 124.831 119.914 -0.895 0.000 2.950 339 V HA 0.567 4.687 4.120 -0.001 0.000 0.295 339 V C -0.028 175.804 176.094 -0.437 0.000 1.297 339 V CA 0.131 61.981 62.300 -0.750 0.000 0.962 339 V CB 1.391 32.785 31.823 -0.714 0.000 1.081 339 V HN 1.107 nan 8.190 nan 0.000 0.432 340 G N 4.113 112.680 108.800 -0.389 0.000 2.273 340 G HA2 0.113 4.072 3.960 -0.001 0.000 0.280 340 G HA3 0.113 4.072 3.960 -0.001 0.000 0.280 340 G C 1.458 176.261 174.900 -0.162 0.000 1.047 340 G CA 0.936 45.913 45.100 -0.205 0.000 0.869 340 G HN 2.796 nan 8.290 nan 0.000 0.502 341 G N -1.479 107.168 108.800 -0.256 0.000 2.273 341 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.280 341 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.280 341 G C -0.063 174.898 174.900 0.102 0.000 1.047 341 G CA 1.149 46.256 45.100 0.010 0.000 0.869 341 G HN 1.318 nan 8.290 nan 0.000 0.502 342 E N -1.728 118.488 120.200 0.027 0.000 2.363 342 E HA 0.472 4.821 4.350 -0.001 0.000 0.281 342 E C -0.324 176.261 176.600 -0.025 0.000 0.953 342 E CA -0.678 55.723 56.400 0.001 0.000 0.778 342 E CB 2.854 32.468 29.700 -0.144 0.000 1.220 342 E HN 0.785 nan 8.360 nan 0.000 0.431 343 V N 0.142 120.035 119.914 -0.035 0.000 2.513 343 V HA 0.671 4.790 4.120 -0.001 0.000 0.299 343 V C -1.312 174.666 176.094 -0.193 0.000 1.035 343 V CA -0.324 61.989 62.300 0.021 0.000 0.889 343 V CB 0.652 32.601 31.823 0.210 0.000 0.988 343 V HN 0.593 nan 8.190 nan 0.000 0.440 344 Y N 2.582 122.982 120.300 0.167 0.000 2.562 344 Y HA 0.880 5.430 4.550 -0.001 0.000 0.343 344 Y C 0.387 176.384 175.900 0.163 0.000 1.025 344 Y CA -0.398 57.797 58.100 0.159 0.000 1.082 344 Y CB 2.470 41.025 38.460 0.158 0.000 1.264 344 Y HN 1.046 nan 8.280 nan 0.000 0.478 345 A N 1.660 124.650 122.820 0.283 0.000 2.353 345 A HA 0.576 4.896 4.320 -0.001 0.000 0.299 345 A C -1.270 176.420 177.584 0.176 0.000 1.089 345 A CA -0.657 51.507 52.037 0.212 0.000 0.736 345 A CB 1.156 20.257 19.000 0.169 0.000 1.195 345 A HN 0.750 nan 8.150 nan 0.000 0.447 346 E N 1.606 121.907 120.200 0.168 0.000 2.176 346 E HA 0.406 4.756 4.350 -0.001 0.000 0.267 346 E C -1.029 175.672 176.600 0.169 0.000 0.893 346 E CA -0.551 55.939 56.400 0.150 0.000 0.761 346 E CB 1.476 31.263 29.700 0.144 0.000 1.133 346 E HN 0.730 nan 8.360 nan 0.000 0.409 347 C N 7.194 126.569 119.300 0.125 0.000 2.227 347 C HA 0.313 4.773 4.460 -0.001 0.000 0.333 347 C C 0.961 176.023 174.990 0.120 0.000 1.145 347 C CA -0.540 58.553 59.018 0.124 0.000 1.643 347 C CB -1.516 26.270 27.740 0.076 0.000 2.185 347 C HN 0.847 nan 8.230 nan 0.000 0.497 348 L N 4.628 125.935 121.223 0.139 0.000 2.375 348 L HA 0.154 4.493 4.340 -0.001 0.000 0.215 348 L C 1.929 178.860 176.870 0.102 0.000 1.108 348 L CA 1.039 55.947 54.840 0.113 0.000 0.830 348 L CB -0.881 41.245 42.059 0.111 0.000 0.959 348 L HN 0.756 nan 8.230 nan 0.000 0.457 349 S N -0.350 115.419 115.700 0.115 0.000 2.576 349 S HA -0.071 4.398 4.470 -0.001 0.000 0.272 349 S C 1.113 175.771 174.600 0.097 0.000 1.352 349 S CA -0.352 57.908 58.200 0.100 0.000 1.021 349 S CB 0.429 63.705 63.200 0.128 0.000 0.887 349 S HN 0.263 nan 8.310 nan 0.000 0.542 350 D N 1.339 121.796 120.400 0.096 0.000 2.277 350 D HA 0.087 4.727 4.640 -0.001 0.000 0.208 350 D C 0.534 176.893 176.300 0.099 0.000 0.962 350 D CA 0.679 54.736 54.000 0.094 0.000 0.865 350 D CB -0.036 40.825 40.800 0.103 0.000 0.939 350 D HN 0.381 nan 8.370 nan 0.000 0.510 351 S N -0.231 115.543 115.700 0.123 0.000 2.672 351 S HA 0.354 4.823 4.470 -0.001 0.000 0.276 351 S C 0.505 175.172 174.600 0.112 0.000 1.207 351 S CA -0.712 57.564 58.200 0.126 0.000 1.002 351 S CB 1.959 65.257 63.200 0.162 0.000 0.998 351 S HN -0.050 nan 8.310 nan 0.000 0.542 352 S N 0.503 116.253 115.700 0.084 0.000 2.617 352 S HA 0.486 4.956 4.470 -0.001 0.000 0.259 352 S C -0.130 174.454 174.600 -0.027 0.000 1.301 352 S CA -0.391 57.777 58.200 -0.054 0.000 0.984 352 S CB 0.145 63.211 63.200 -0.224 0.000 0.954 352 S HN 0.526 nan 8.310 nan 0.000 0.572 353 I N 0.651 121.075 120.570 -0.243 0.000 2.722 353 I HA 0.431 4.601 4.170 -0.001 0.000 0.295 353 I C -1.794 174.113 176.117 -0.352 0.000 1.161 353 I CA -0.536 60.702 61.300 -0.103 0.000 1.032 353 I CB 1.609 39.603 38.000 -0.011 0.000 1.244 353 I HN 0.439 nan 8.210 nan 0.000 0.421 354 F N 5.493 125.448 119.950 0.008 0.000 2.507 354 F HA 0.640 5.167 4.527 -0.001 0.000 0.325 354 F C -0.322 175.490 175.800 0.020 0.000 1.116 354 F CA -0.816 57.160 58.000 -0.039 0.000 0.930 354 F CB 1.831 40.758 39.000 -0.122 0.000 1.146 354 F HN -0.109 nan 8.300 nan 0.000 0.447 355 V N 2.633 122.601 119.914 0.090 0.000 2.680 355 V HA 0.473 4.593 4.120 -0.001 0.000 0.309 355 V C -0.783 175.340 176.094 0.049 0.000 1.052 355 V CA -0.863 61.505 62.300 0.112 0.000 0.908 355 V CB 1.946 33.816 31.823 0.078 0.000 1.001 355 V HN 0.753 nan 8.190 nan 0.000 0.431 356 Q N 2.403 122.292 119.800 0.149 0.000 2.454 356 Q HA 0.513 4.853 4.340 -0.001 0.000 0.255 356 Q C -0.953 175.123 176.000 0.126 0.000 1.034 356 Q CA -0.077 55.795 55.803 0.114 0.000 0.736 356 Q CB 1.464 30.342 28.738 0.233 0.000 1.210 356 Q HN 0.780 nan 8.270 nan 0.000 0.500 357 S N 3.577 119.338 115.700 0.101 0.000 2.640 357 S HA 0.371 4.841 4.470 -0.001 0.000 0.320 357 S C 0.613 175.289 174.600 0.126 0.000 1.097 357 S CA -0.513 57.759 58.200 0.120 0.000 1.092 357 S CB 0.886 64.163 63.200 0.128 0.000 0.988 357 S HN 0.844 nan 8.310 nan 0.000 0.470 358 R N 3.312 123.899 120.500 0.144 0.000 2.083 358 R HA -0.132 4.208 4.340 -0.001 0.000 0.237 358 R C 2.036 178.442 176.300 0.176 0.000 1.137 358 R CA 1.977 58.173 56.100 0.159 0.000 0.951 358 R CB -0.491 29.904 30.300 0.159 0.000 0.851 358 R HN 0.753 nan 8.270 nan 0.000 0.434 359 N N 0.435 119.242 118.700 0.179 0.000 2.061 359 N HA -0.223 4.516 4.740 -0.001 0.000 0.193 359 N C 1.855 177.404 175.510 0.065 0.000 1.030 359 N CA 1.795 54.885 53.050 0.066 0.000 0.856 359 N CB -0.398 38.014 38.487 -0.125 0.000 1.023 359 N HN 0.241 nan 8.380 nan 0.000 0.424 360 C N 0.448 119.793 119.300 0.076 0.000 2.462 360 C HA 0.040 4.500 4.460 -0.001 0.000 0.278 360 C C 2.248 177.234 174.990 -0.007 0.000 1.253 360 C CA 1.108 60.151 59.018 0.042 0.000 1.713 360 C CB -1.798 25.918 27.740 -0.039 0.000 2.049 360 C HN 0.551 nan 8.230 nan 0.000 0.477 361 N N -1.499 117.199 118.700 -0.004 0.000 2.258 361 N HA -0.210 4.529 4.740 -0.001 0.000 0.187 361 N C 1.561 177.087 175.510 0.025 0.000 1.012 361 N CA 1.653 54.692 53.050 -0.018 0.000 0.870 361 N CB -0.287 38.274 38.487 0.123 0.000 0.977 361 N HN 0.740 nan 8.380 nan 0.000 0.434 362 Y N 0.597 120.893 120.300 -0.007 0.000 2.231 362 Y HA -0.116 4.434 4.550 -0.001 0.000 0.294 362 Y C 2.511 178.417 175.900 0.009 0.000 1.120 362 Y CA 1.315 59.419 58.100 0.007 0.000 1.141 362 Y CB -0.422 38.054 38.460 0.027 0.000 1.022 362 Y HN 0.092 nan 8.280 nan 0.000 0.523 363 H N -1.171 118.023 119.070 0.207 0.000 2.489 363 H HA -0.128 4.428 4.556 -0.001 0.000 0.295 363 H C 1.082 176.370 175.328 -0.068 0.000 1.082 363 H CA 2.374 58.480 56.048 0.098 0.000 1.295 363 H CB -0.152 29.661 29.762 0.084 0.000 1.380 363 H HN 0.405 nan 8.280 nan 0.000 0.548 364 H N -1.890 116.902 119.070 -0.464 0.000 2.705 364 H HA 0.295 4.851 4.556 -0.001 0.000 0.269 364 H C 1.597 176.630 175.328 -0.492 0.000 0.998 364 H CA 0.547 56.155 56.048 -0.734 0.000 1.193 364 H CB 0.701 29.562 29.762 -1.501 0.000 1.485 364 H HN 0.447 nan 8.280 nan 0.000 0.521 365 G N 0.301 108.980 108.800 -0.201 0.000 2.147 365 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.244 365 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.244 365 G C 0.118 175.142 174.900 0.207 0.000 1.005 365 G CA -0.060 45.010 45.100 -0.050 0.000 0.713 365 G HN 0.370 nan 8.290 nan 0.000 0.515 366 F N -0.201 119.761 119.950 0.021 0.000 2.368 366 F HA 0.423 4.950 4.527 -0.001 0.000 0.315 366 F C 1.380 177.209 175.800 0.047 0.000 1.145 366 F CA -1.217 56.806 58.000 0.037 0.000 1.095 366 F CB 0.572 39.594 39.000 0.036 0.000 1.286 366 F HN 0.081 nan 8.300 nan 0.000 0.530 367 H N 2.614 121.791 119.070 0.178 0.000 2.764 367 H HA 0.086 4.641 4.556 -0.001 0.000 0.341 367 H C -1.930 173.455 175.328 0.095 0.000 1.072 367 H CA -1.795 54.304 56.048 0.085 0.000 1.444 367 H CB 1.578 31.361 29.762 0.036 0.000 1.458 367 H HN 0.194 nan 8.280 nan 0.000 0.572 368 P HA -0.218 nan 4.420 nan 0.000 0.219 368 P C 1.268 178.711 177.300 0.237 0.000 1.158 368 P CA 3.106 66.278 63.100 0.120 0.000 0.895 368 P CB -0.059 31.631 31.700 -0.016 0.000 0.792 369 T N -5.850 108.939 114.554 0.392 0.000 3.160 369 T HA 0.015 4.364 4.350 -0.001 0.000 0.257 369 T C 0.647 175.385 174.700 0.064 0.000 1.147 369 T CA 0.206 62.418 62.100 0.186 0.000 1.064 369 T CB -1.432 67.507 68.868 0.117 0.000 0.949 369 T HN -0.025 nan 8.240 nan 0.000 0.526 370 T N 2.885 117.506 114.554 0.111 0.000 2.891 370 T HA 0.231 4.581 4.350 -0.001 0.000 0.296 370 T C 0.008 174.661 174.700 -0.078 0.000 1.025 370 T CA -0.086 62.024 62.100 0.017 0.000 1.149 370 T CB 0.448 69.411 68.868 0.158 0.000 1.007 370 T HN 0.156 nan 8.240 nan 0.000 0.528 371 V N 4.149 123.913 119.914 -0.250 0.000 2.394 371 V HA 0.272 4.392 4.120 -0.001 0.000 0.282 371 V C 0.296 176.276 176.094 -0.190 0.000 1.031 371 V CA -0.800 61.249 62.300 -0.418 0.000 0.881 371 V CB 1.281 32.519 31.823 -0.974 0.000 0.982 371 V HN 1.027 nan 8.190 nan 0.000 0.451 372 C N 5.375 124.617 119.300 -0.097 0.000 2.303 372 C HA 0.471 4.930 4.460 -0.001 0.000 0.326 372 C C 0.377 175.337 174.990 -0.050 0.000 1.285 372 C CA -1.043 57.962 59.018 -0.021 0.000 1.675 372 C CB 0.701 28.455 27.740 0.024 0.000 2.289 372 C HN 0.930 nan 8.230 nan 0.000 0.512 373 K N 3.499 123.849 120.400 -0.083 0.000 2.205 373 K HA 0.610 4.930 4.320 -0.001 0.000 0.279 373 K C -1.038 175.415 176.600 -0.244 0.000 1.027 373 K CA -0.155 55.916 56.287 -0.360 0.000 0.932 373 K CB 0.471 32.751 32.500 -0.367 0.000 1.032 373 K HN 0.716 nan 8.250 nan 0.000 0.466 374 I N 6.770 127.165 120.570 -0.292 0.000 2.390 374 I HA 0.273 4.443 4.170 -0.001 0.000 0.283 374 I C -2.277 173.750 176.117 -0.150 0.000 1.016 374 I CA -2.729 58.491 61.300 -0.133 0.000 1.151 374 I CB 1.736 39.703 38.000 -0.055 0.000 1.293 374 I HN 0.493 nan 8.210 nan 0.000 0.458 375 P HA 0.032 nan 4.420 nan 0.000 0.274 375 P C -0.039 177.255 177.300 -0.011 0.000 1.231 375 P CA -0.246 62.817 63.100 -0.061 0.000 0.790 375 P CB 0.721 32.404 31.700 -0.030 0.000 0.951 376 S N 2.020 117.725 115.700 0.008 0.000 2.626 376 S HA 0.184 4.654 4.470 -0.001 0.000 0.303 376 S C 1.548 176.172 174.600 0.039 0.000 1.256 376 S CA 1.290 59.512 58.200 0.038 0.000 1.069 376 S CB -1.556 61.672 63.200 0.048 0.000 0.807 376 S HN 0.884 nan 8.310 nan 0.000 0.500 377 G N 3.398 112.228 108.800 0.051 0.000 2.225 377 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.254 377 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.254 377 G C 0.583 175.511 174.900 0.047 0.000 0.988 377 G CA 0.132 45.261 45.100 0.049 0.000 0.625 377 G HN 0.942 nan 8.290 nan 0.000 0.527 378 C N -0.081 119.245 119.300 0.043 0.000 2.574 378 C HA 0.887 5.346 4.460 -0.001 0.000 0.335 378 C C 1.065 176.092 174.990 0.062 0.000 1.493 378 C CA 0.457 59.502 59.018 0.045 0.000 2.217 378 C CB 1.299 29.059 27.740 0.034 0.000 2.056 378 C HN 0.949 nan 8.230 nan 0.000 0.607 379 S N -0.527 115.218 115.700 0.075 0.000 2.550 379 S HA 0.787 5.257 4.470 -0.001 0.000 0.270 379 S C -1.792 172.893 174.600 0.142 0.000 1.145 379 S CA -0.426 57.839 58.200 0.108 0.000 0.852 379 S CB 1.347 64.604 63.200 0.095 0.000 1.119 379 S HN 0.802 nan 8.310 nan 0.000 0.465 380 L N 2.538 123.874 121.223 0.189 0.000 2.505 380 L HA 0.616 4.956 4.340 -0.001 0.000 0.259 380 L C -1.185 175.818 176.870 0.222 0.000 0.952 380 L CA -0.358 54.599 54.840 0.195 0.000 0.840 380 L CB 1.965 44.094 42.059 0.117 0.000 1.358 380 L HN 0.761 nan 8.230 nan 0.000 0.409 381 K N 4.766 125.276 120.400 0.182 0.000 2.316 381 K HA 0.387 4.706 4.320 -0.001 0.000 0.289 381 K C 0.726 177.319 176.600 -0.012 0.000 1.070 381 K CA -0.226 56.022 56.287 -0.064 0.000 0.928 381 K CB 0.437 32.874 32.500 -0.104 0.000 1.039 381 K HN 0.787 nan 8.250 nan 0.000 0.480 382 I N 1.621 122.184 120.570 -0.011 0.000 3.956 382 I HA 0.347 4.517 4.170 -0.001 0.000 0.333 382 I C -0.632 175.586 176.117 0.168 0.000 1.302 382 I CA -0.349 60.995 61.300 0.073 0.000 1.122 382 I CB 0.140 38.204 38.000 0.108 0.000 1.013 382 I HN 0.371 nan 8.210 nan 0.000 0.405 383 F N 1.575 121.468 119.950 -0.095 0.000 2.690 383 F HA 0.456 4.983 4.527 -0.001 0.000 0.311 383 F C -1.765 173.978 175.800 -0.095 0.000 1.111 383 F CA -0.885 57.075 58.000 -0.067 0.000 1.003 383 F CB 1.555 40.529 39.000 -0.044 0.000 1.283 383 F HN -0.025 nan 8.300 nan 0.000 0.442 384 N N 3.444 121.767 118.700 -0.628 0.000 2.461 384 N HA 0.354 5.093 4.740 -0.001 0.000 0.284 384 N C -0.302 175.036 175.510 -0.288 0.000 1.049 384 N CA -0.501 52.356 53.050 -0.322 0.000 0.889 384 N CB 1.226 39.506 38.487 -0.346 0.000 1.365 384 N HN 0.557 nan 8.380 nan 0.000 0.499 385 N N 1.178 119.979 118.700 0.168 0.000 2.058 385 N HA -0.211 4.528 4.740 -0.001 0.000 0.191 385 N C 1.333 176.981 175.510 0.230 0.000 1.037 385 N CA 0.938 54.256 53.050 0.446 0.000 0.848 385 N CB -0.093 38.761 38.487 0.612 0.000 1.021 385 N HN 0.638 nan 8.380 nan 0.000 0.422 386 Q N 1.278 121.119 119.800 0.068 0.000 2.112 386 Q HA -0.231 4.108 4.340 -0.001 0.000 0.206 386 Q C 1.489 177.463 176.000 -0.044 0.000 0.987 386 Q CA 1.633 57.426 55.803 -0.017 0.000 0.858 386 Q CB -0.145 28.567 28.738 -0.042 0.000 0.905 386 Q HN 0.526 nan 8.270 nan 0.000 0.420 387 E N -0.695 119.456 120.200 -0.083 0.000 2.031 387 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 387 E C 1.840 178.368 176.600 -0.120 0.000 0.994 387 E CA 1.345 57.667 56.400 -0.130 0.000 0.800 387 E CB -0.318 29.257 29.700 -0.209 0.000 0.752 387 E HN 0.380 nan 8.360 nan 0.000 0.447 388 F N 1.210 121.033 119.950 -0.211 0.000 2.134 388 F HA -0.181 4.345 4.527 -0.001 0.000 0.299 388 F C 2.147 177.964 175.800 0.029 0.000 1.097 388 F CA 1.386 59.335 58.000 -0.085 0.000 1.264 388 F CB -0.184 38.872 39.000 0.093 0.000 1.001 388 F HN -0.035 nan 8.300 nan 0.000 0.479 389 A N -0.081 122.777 122.820 0.064 0.000 1.908 389 A HA -0.282 4.037 4.320 -0.001 0.000 0.218 389 A C 2.234 179.705 177.584 -0.189 0.000 1.181 389 A CA 1.898 53.889 52.037 -0.077 0.000 0.627 389 A CB -1.058 17.869 19.000 -0.121 0.000 0.818 389 A HN 0.618 nan 8.150 nan 0.000 0.445 390 Q N -1.019 118.684 119.800 -0.162 0.000 2.050 390 Q HA -0.127 4.213 4.340 -0.001 0.000 0.202 390 Q C 1.962 177.847 176.000 -0.191 0.000 0.980 390 Q CA 1.185 56.899 55.803 -0.149 0.000 0.840 390 Q CB -0.154 28.517 28.738 -0.113 0.000 0.898 390 Q HN 0.505 nan 8.270 nan 0.000 0.424 391 L N 0.670 121.724 121.223 -0.282 0.000 2.131 391 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 391 L C 2.317 178.995 176.870 -0.320 0.000 1.092 391 L CA 1.116 55.766 54.840 -0.317 0.000 0.759 391 L CB -0.993 40.800 42.059 -0.443 0.000 0.903 391 L HN 0.379 nan 8.230 nan 0.000 0.435 392 L N -0.024 120.933 121.223 -0.444 0.000 2.056 392 L HA -0.085 4.254 4.340 -0.001 0.000 0.207 392 L C 2.582 179.348 176.870 -0.174 0.000 1.078 392 L CA 1.950 56.577 54.840 -0.356 0.000 0.749 392 L CB -0.710 41.118 42.059 -0.385 0.000 0.901 392 L HN 0.163 nan 8.230 nan 0.000 0.433 393 A N -1.150 121.578 122.820 -0.154 0.000 1.858 393 A HA -0.244 4.075 4.320 -0.001 0.000 0.216 393 A C 2.119 179.665 177.584 -0.064 0.000 1.190 393 A CA 1.567 53.548 52.037 -0.094 0.000 0.617 393 A CB -0.685 18.259 19.000 -0.093 0.000 0.827 393 A HN 0.617 nan 8.150 nan 0.000 0.443 394 Q N 0.092 119.852 119.800 -0.066 0.000 2.576 394 Q HA -0.077 4.263 4.340 -0.001 0.000 0.218 394 Q C 1.017 177.042 176.000 0.043 0.000 0.983 394 Q CA 1.069 56.861 55.803 -0.019 0.000 0.920 394 Q CB -0.203 28.526 28.738 -0.015 0.000 0.973 394 Q HN 0.814 nan 8.270 nan 0.000 0.528 395 S N -2.874 112.842 115.700 0.026 0.000 2.893 395 S HA 0.067 4.536 4.470 -0.001 0.000 0.258 395 S C 1.096 175.733 174.600 0.063 0.000 1.034 395 S CA -0.169 58.089 58.200 0.097 0.000 1.167 395 S CB 0.224 63.447 63.200 0.037 0.000 1.137 395 S HN 0.148 nan 8.310 nan 0.000 0.650 396 V N 3.235 123.159 119.914 0.017 0.000 2.380 396 V HA -0.147 3.973 4.120 -0.001 0.000 0.251 396 V C 0.323 176.438 176.094 0.034 0.000 1.063 396 V CA 2.379 64.686 62.300 0.011 0.000 1.055 396 V CB -0.757 31.062 31.823 -0.006 0.000 0.657 396 V HN 0.861 nan 8.190 nan 0.000 0.455 397 N N -1.503 117.219 118.700 0.038 0.000 2.886 397 N HA 0.245 4.985 4.740 -0.001 0.000 0.285 397 N C -0.043 175.506 175.510 0.064 0.000 1.706 397 N CA -0.267 52.806 53.050 0.037 0.000 0.904 397 N CB 0.319 38.806 38.487 -0.001 0.000 1.224 397 N HN 0.586 nan 8.380 nan 0.000 0.488 398 H N -0.294 118.780 119.070 0.007 0.000 3.838 398 H HA 0.395 4.951 4.556 -0.001 0.000 0.255 398 H C -0.302 175.038 175.328 0.020 0.000 1.074 398 H CA -0.236 55.817 56.048 0.008 0.000 1.143 398 H CB 1.042 30.806 29.762 0.002 0.000 1.479 398 H HN 0.495 nan 8.280 nan 0.000 0.644 399 G N 0.142 109.039 108.800 0.162 0.000 2.350 399 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.274 399 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.274 399 G C -0.448 174.539 174.900 0.145 0.000 1.621 399 G CA -0.319 44.855 45.100 0.123 0.000 0.935 399 G HN 0.156 nan 8.290 nan 0.000 0.694 400 F N 1.317 121.291 119.950 0.039 0.000 2.154 400 F HA -0.100 4.427 4.527 -0.001 0.000 0.301 400 F C 2.177 178.051 175.800 0.122 0.000 1.087 400 F CA 2.700 60.740 58.000 0.067 0.000 1.274 400 F CB 0.204 39.235 39.000 0.052 0.000 1.009 400 F HN 0.721 nan 8.300 nan 0.000 0.485 401 E N -0.557 119.885 120.200 0.402 0.000 2.051 401 E HA -0.241 4.109 4.350 -0.001 0.000 0.192 401 E C 2.136 178.827 176.600 0.151 0.000 0.991 401 E CA 2.160 58.751 56.400 0.318 0.000 0.799 401 E CB -0.221 29.604 29.700 0.208 0.000 0.748 401 E HN 0.553 nan 8.360 nan 0.000 0.449 402 T N -1.548 113.043 114.554 0.061 0.000 2.985 402 T HA -0.047 4.302 4.350 -0.001 0.000 0.266 402 T C 1.890 176.584 174.700 -0.009 0.000 1.076 402 T CA 0.855 62.948 62.100 -0.011 0.000 1.135 402 T CB 0.001 68.800 68.868 -0.114 0.000 0.890 402 T HN 0.095 nan 8.240 nan 0.000 0.480 403 V N 0.138 120.043 119.914 -0.016 0.000 2.591 403 V HA 0.042 4.161 4.120 -0.001 0.000 0.249 403 V C 2.014 178.098 176.094 -0.017 0.000 1.053 403 V CA 0.864 63.136 62.300 -0.046 0.000 1.068 403 V CB -0.689 31.076 31.823 -0.097 0.000 0.689 403 V HN 0.697 nan 8.190 nan 0.000 0.462 404 Y N 0.069 120.225 120.300 -0.240 0.000 2.293 404 Y HA -0.146 4.403 4.550 -0.001 0.000 0.291 404 Y C 2.580 178.451 175.900 -0.049 0.000 1.137 404 Y CA 1.239 59.212 58.100 -0.212 0.000 1.202 404 Y CB 0.279 38.616 38.460 -0.205 0.000 0.990 404 Y HN 0.289 nan 8.280 nan 0.000 0.537 405 E N 0.925 121.151 120.200 0.042 0.000 2.265 405 E HA -0.178 4.171 4.350 -0.001 0.000 0.196 405 E C 2.015 178.642 176.600 0.045 0.000 0.996 405 E CA 0.726 57.109 56.400 -0.029 0.000 0.832 405 E CB -0.221 29.468 29.700 -0.019 0.000 0.756 405 E HN 0.595 nan 8.360 nan 0.000 0.491 406 L N 0.640 121.923 121.223 0.099 0.000 2.456 406 L HA -0.116 4.223 4.340 -0.001 0.000 0.224 406 L C 2.146 179.160 176.870 0.241 0.000 1.148 406 L CA 0.725 55.678 54.840 0.187 0.000 0.825 406 L CB -0.566 41.597 42.059 0.172 0.000 0.937 406 L HN 0.076 nan 8.230 nan 0.000 0.450 407 T N -0.229 114.427 114.554 0.170 0.000 2.684 407 T HA -0.201 4.149 4.350 -0.001 0.000 0.267 407 T C 1.837 176.569 174.700 0.053 0.000 1.036 407 T CA 1.274 63.455 62.100 0.135 0.000 1.148 407 T CB -0.097 68.876 68.868 0.174 0.000 0.863 407 T HN 0.361 nan 8.240 nan 0.000 0.436 408 K N 0.811 121.235 120.400 0.040 0.000 2.218 408 K HA -0.017 4.302 4.320 -0.001 0.000 0.205 408 K C 2.241 178.861 176.600 0.033 0.000 1.046 408 K CA 1.015 57.311 56.287 0.015 0.000 0.933 408 K CB -0.198 32.314 32.500 0.020 0.000 0.728 408 K HN 0.294 nan 8.250 nan 0.000 0.454 409 M N 0.039 119.702 119.600 0.104 0.000 2.296 409 M HA -0.125 4.354 4.480 -0.001 0.000 0.265 409 M C 1.833 178.134 176.300 0.003 0.000 1.064 409 M CA 1.128 56.525 55.300 0.161 0.000 1.109 409 M CB -0.634 32.216 32.600 0.416 0.000 1.396 409 M HN 0.218 nan 8.290 nan 0.000 0.430 410 C N 0.773 119.975 119.300 -0.164 0.000 2.626 410 C HA 0.090 4.550 4.460 -0.001 0.000 0.266 410 C C 1.504 176.260 174.990 -0.390 0.000 1.317 410 C CA -0.067 58.714 59.018 -0.396 0.000 1.716 410 C CB -1.604 25.906 27.740 -0.383 0.000 1.819 410 C HN 0.526 nan 8.230 nan 0.000 0.578 411 T N -0.954 113.426 114.554 -0.290 0.000 2.885 411 T HA 0.793 5.142 4.350 -0.001 0.000 0.285 411 T C -0.924 173.706 174.700 -0.118 0.000 1.019 411 T CA -0.422 61.491 62.100 -0.312 0.000 1.010 411 T CB 1.690 70.315 68.868 -0.405 0.000 1.022 411 T HN 0.172 nan 8.240 nan 0.000 0.466 412 I N 1.519 122.055 120.570 -0.057 0.000 2.647 412 I HA 0.537 4.707 4.170 -0.001 0.000 0.295 412 I C -0.128 176.052 176.117 0.105 0.000 1.078 412 I CA -1.148 60.176 61.300 0.040 0.000 1.048 412 I CB 2.507 40.533 38.000 0.044 0.000 1.239 412 I HN 0.517 nan 8.210 nan 0.000 0.421 413 R N 6.736 127.330 120.500 0.156 0.000 2.534 413 R HA 0.805 5.145 4.340 -0.001 0.000 0.301 413 R C -1.050 175.414 176.300 0.273 0.000 0.961 413 R CA -0.798 55.427 56.100 0.208 0.000 0.871 413 R CB 2.359 32.722 30.300 0.106 0.000 1.170 413 R HN 0.664 nan 8.270 nan 0.000 0.446 414 M N -0.608 119.129 119.600 0.228 0.000 2.433 414 M HA 0.526 5.005 4.480 -0.001 0.000 0.290 414 M C -0.961 175.379 176.300 0.067 0.000 1.173 414 M CA -0.762 54.661 55.300 0.204 0.000 0.905 414 M CB 2.509 35.154 32.600 0.076 0.000 1.692 414 M HN 0.518 nan 8.290 nan 0.000 0.462 415 S N 1.844 117.625 115.700 0.134 0.000 2.568 415 S HA 0.829 5.299 4.470 -0.001 0.000 0.302 415 S C -1.094 173.509 174.600 0.006 0.000 1.082 415 S CA -0.647 57.583 58.200 0.050 0.000 1.009 415 S CB 1.177 64.423 63.200 0.077 0.000 1.069 415 S HN 0.575 nan 8.310 nan 0.000 0.500 416 F N 2.172 122.287 119.950 0.275 0.000 2.394 416 F HA 0.518 5.045 4.527 -0.000 0.000 0.340 416 F C 1.448 177.398 175.800 0.250 0.000 1.105 416 F CA -0.193 57.949 58.000 0.236 0.000 1.124 416 F CB 0.956 40.050 39.000 0.156 0.000 1.145 416 F HN 0.559 nan 8.300 nan 0.000 0.505 417 V N -1.011 119.175 119.914 0.452 0.000 0.558 417 V HA -0.389 3.731 4.120 -0.001 0.000 0.092 417 V C 0.484 176.810 176.094 0.386 0.000 2.022 417 V CA 1.532 64.056 62.300 0.374 0.000 3.478 417 V CB -1.339 30.635 31.823 0.251 0.000 0.770 417 V HN 0.730 nan 8.190 nan 0.000 0.801 418 K N 2.348 122.878 120.400 0.216 0.000 2.297 418 K HA 0.550 4.870 4.320 -0.001 0.000 0.286 418 K C 0.426 176.780 176.600 -0.411 0.000 1.053 418 K CA 0.811 57.100 56.287 0.004 0.000 0.940 418 K CB 1.052 33.569 32.500 0.029 0.000 1.019 418 K HN 0.668 nan 8.250 nan 0.000 0.475 419 G N 1.833 110.055 108.800 -0.962 0.000 2.563 419 G HA2 0.488 4.448 3.960 -0.001 0.000 0.283 419 G HA3 0.488 4.448 3.960 -0.001 0.000 0.283 419 G C -0.948 173.374 174.900 -0.963 0.000 1.309 419 G CA -0.591 43.253 45.100 -2.094 0.000 1.022 419 G HN 0.752 nan 8.290 nan 0.000 0.501 420 W N -2.284 118.249 121.300 -1.279 0.000 3.161 420 W HA 0.581 5.241 4.660 -0.001 0.000 0.314 420 W C 0.074 176.360 176.519 -0.389 0.000 1.245 420 W CA -0.374 56.623 57.345 -0.580 0.000 1.191 420 W CB 0.340 29.535 29.460 -0.442 0.000 1.392 420 W HN 1.916 nan 8.180 nan 0.000 0.568 421 G N 0.753 109.489 108.800 -0.106 0.000 2.549 421 G HA2 0.414 4.373 3.960 -0.001 0.000 0.404 421 G HA3 0.414 4.373 3.960 -0.001 0.000 0.404 421 G C 0.025 174.931 174.900 0.009 0.000 1.292 421 G CA -0.103 44.904 45.100 -0.155 0.000 0.935 421 G HN 2.239 nan 8.290 nan 0.000 0.512 422 A N -0.423 122.375 122.820 -0.036 0.000 2.587 422 A HA 0.467 4.786 4.320 -0.001 0.000 0.233 422 A C 1.518 179.134 177.584 0.054 0.000 1.049 422 A CA 2.165 54.195 52.037 -0.012 0.000 0.754 422 A CB -0.150 18.811 19.000 -0.064 0.000 0.977 422 A HN 1.973 nan 8.150 nan 0.000 0.509 423 E N -1.568 118.615 120.200 -0.028 0.000 4.174 423 E HA -0.218 4.132 4.350 -0.001 0.000 0.374 423 E C -0.658 175.733 176.600 -0.349 0.000 0.582 423 E CA 2.089 58.386 56.400 -0.172 0.000 1.359 423 E CB -2.019 27.549 29.700 -0.221 0.000 1.820 423 E HN 0.756 nan 8.360 nan 0.000 0.388 424 Y N -0.021 120.248 120.300 -0.051 0.000 2.528 424 Y HA 0.392 4.942 4.550 -0.001 0.000 0.335 424 Y C 1.897 177.815 175.900 0.031 0.000 1.093 424 Y CA -0.279 57.804 58.100 -0.029 0.000 1.134 424 Y CB 0.983 39.389 38.460 -0.090 0.000 1.253 424 Y HN -0.019 nan 8.280 nan 0.000 0.478 425 H N 1.419 120.546 119.070 0.094 0.000 2.307 425 H HA 0.116 4.671 4.556 -0.001 0.000 0.303 425 H C 0.173 175.535 175.328 0.057 0.000 1.073 425 H CA 0.577 56.652 56.048 0.046 0.000 1.338 425 H CB 0.327 30.105 29.762 0.025 0.000 1.389 425 H HN 0.547 nan 8.280 nan 0.000 0.503 426 R N 1.553 122.066 120.500 0.021 0.000 2.538 426 R HA -0.067 4.273 4.340 -0.001 0.000 0.282 426 R C 0.882 177.181 176.300 -0.001 0.000 1.009 426 R CA 0.029 56.089 56.100 -0.066 0.000 1.063 426 R CB 0.709 31.002 30.300 -0.012 0.000 0.945 426 R HN 0.527 nan 8.270 nan 0.000 0.414 427 Q N 0.926 120.696 119.800 -0.050 0.000 2.390 427 Q HA 0.066 4.406 4.340 -0.001 0.000 0.216 427 Q C -0.039 176.042 176.000 0.136 0.000 0.916 427 Q CA 0.839 56.660 55.803 0.030 0.000 0.911 427 Q CB 0.303 29.017 28.738 -0.040 0.000 1.035 427 Q HN 0.546 nan 8.270 nan 0.000 0.541 428 D N -0.759 119.596 120.400 -0.075 0.000 2.384 428 D HA 0.128 4.767 4.640 -0.001 0.000 0.250 428 D C 0.458 176.243 176.300 -0.858 0.000 1.029 428 D CA -0.417 53.416 54.000 -0.279 0.000 0.990 428 D CB 2.187 42.826 40.800 -0.269 0.000 1.175 428 D HN -0.201 nan 8.370 nan 0.000 0.532 429 V N 1.211 120.321 119.914 -1.339 0.000 3.217 429 V HA -0.077 4.042 4.120 -0.001 0.000 0.264 429 V C 1.569 176.704 176.094 -1.598 0.000 1.135 429 V CA 2.229 63.324 62.300 -2.009 0.000 1.142 429 V CB -0.607 29.835 31.823 -2.302 0.000 0.754 429 V HN 0.786 nan 8.190 nan 0.000 0.484 430 T N -3.138 110.857 114.554 -0.932 0.000 3.118 430 T HA -0.003 4.347 4.350 -0.001 0.000 0.260 430 T C 1.678 176.223 174.700 -0.259 0.000 1.139 430 T CA 1.146 62.977 62.100 -0.448 0.000 1.085 430 T CB 0.001 68.726 68.868 -0.238 0.000 0.934 430 T HN 0.433 nan 8.240 nan 0.000 0.518 431 S N 1.350 116.840 115.700 -0.350 0.000 2.502 431 S HA 0.121 4.590 4.470 -0.001 0.000 0.215 431 S C 1.164 175.673 174.600 -0.152 0.000 1.009 431 S CA 0.030 58.112 58.200 -0.196 0.000 0.908 431 S CB 0.084 63.175 63.200 -0.183 0.000 0.801 431 S HN 0.848 nan 8.310 nan 0.000 0.505 432 T N 1.668 116.069 114.554 -0.255 0.000 2.907 432 T HA 0.209 4.559 4.350 -0.001 0.000 0.298 432 T C -1.715 173.015 174.700 0.049 0.000 1.017 432 T CA -1.456 60.568 62.100 -0.126 0.000 1.118 432 T CB 1.095 69.820 68.868 -0.238 0.000 0.948 432 T HN -0.044 nan 8.240 nan 0.000 0.531 433 P HA 0.117 nan 4.420 nan 0.000 0.223 433 P C -0.150 177.252 177.300 0.170 0.000 1.151 433 P CA 0.116 63.289 63.100 0.122 0.000 0.787 433 P CB 0.050 31.809 31.700 0.100 0.000 0.788 434 C N 1.683 121.145 119.300 0.270 0.000 2.522 434 C HA 0.562 5.021 4.460 -0.001 0.000 0.344 434 C C -0.369 174.928 174.990 0.512 0.000 1.104 434 C CA -0.778 58.460 59.018 0.368 0.000 1.317 434 C CB 0.496 28.526 27.740 0.484 0.000 1.896 434 C HN 0.404 nan 8.230 nan 0.000 0.443 435 W N 3.101 124.475 121.300 0.123 0.000 3.042 435 W HA 0.868 5.528 4.660 -0.000 0.000 0.342 435 W C -1.693 174.938 176.519 0.185 0.000 1.240 435 W CA -1.459 55.917 57.345 0.052 0.000 1.166 435 W CB 0.676 30.027 29.460 -0.181 0.000 1.469 435 W HN 0.675 nan 8.180 nan 0.000 0.579 436 I N -0.869 119.904 120.570 0.338 0.000 2.994 436 I HA 0.710 4.880 4.170 -0.001 0.000 0.306 436 I C -1.343 174.970 176.117 0.327 0.000 1.195 436 I CA -1.056 60.395 61.300 0.253 0.000 1.001 436 I CB 2.719 40.885 38.000 0.276 0.000 1.244 436 I HN 0.535 nan 8.210 nan 0.000 0.437 437 E N 3.750 124.115 120.200 0.275 0.000 2.234 437 E HA 0.652 5.002 4.350 -0.001 0.000 0.266 437 E C -1.730 174.999 176.600 0.215 0.000 0.877 437 E CA -0.738 55.830 56.400 0.279 0.000 0.758 437 E CB 2.180 32.080 29.700 0.334 0.000 1.170 437 E HN 0.666 nan 8.360 nan 0.000 0.415 438 I N 3.862 124.511 120.570 0.132 0.000 2.362 438 I HA 0.280 4.450 4.170 -0.001 0.000 0.289 438 I C -0.707 175.404 176.117 -0.010 0.000 0.994 438 I CA -0.813 60.515 61.300 0.046 0.000 1.158 438 I CB 1.220 39.208 38.000 -0.021 0.000 1.315 438 I HN 0.545 nan 8.210 nan 0.000 0.451 439 H N 5.973 124.973 119.070 -0.116 0.000 2.517 439 H HA 0.411 4.966 4.556 -0.001 0.000 0.317 439 H C -0.747 174.458 175.328 -0.205 0.000 1.080 439 H CA -0.416 55.571 56.048 -0.102 0.000 1.301 439 H CB 1.255 31.023 29.762 0.010 0.000 1.425 439 H HN 0.257 nan 8.280 nan 0.000 0.471 440 L N 4.973 126.067 121.223 -0.214 0.000 2.259 440 L HA 0.126 4.466 4.340 -0.001 0.000 0.288 440 L C 1.255 177.998 176.870 -0.212 0.000 1.051 440 L CA 0.359 54.986 54.840 -0.356 0.000 0.824 440 L CB -0.123 41.549 42.059 -0.645 0.000 1.206 440 L HN 0.899 nan 8.230 nan 0.000 0.429 441 H N 2.718 121.615 119.070 -0.288 0.000 2.321 441 H HA -0.135 4.421 4.556 -0.001 0.000 0.300 441 H C 1.834 176.913 175.328 -0.414 0.000 1.087 441 H CA 0.878 56.773 56.048 -0.254 0.000 1.319 441 H CB 0.462 30.137 29.762 -0.147 0.000 1.379 441 H HN 0.830 nan 8.280 nan 0.000 0.501 442 G N 1.873 110.428 108.800 -0.408 0.000 2.628 442 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 442 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 442 G C -0.770 173.196 174.900 -1.556 0.000 1.240 442 G CA 0.964 45.543 45.100 -0.869 0.000 0.792 442 G HN 0.317 nan 8.290 nan 0.000 0.593 443 P HA -0.076 nan 4.420 nan 0.000 0.216 443 P C 2.111 179.199 177.300 -0.353 0.000 1.153 443 P CA 0.843 63.453 63.100 -0.818 0.000 0.858 443 P CB -0.157 31.022 31.700 -0.868 0.000 0.789 444 L N -1.154 119.866 121.223 -0.339 0.000 2.083 444 L HA -0.218 4.121 4.340 -0.001 0.000 0.209 444 L C 2.767 179.590 176.870 -0.078 0.000 1.083 444 L CA 1.552 56.316 54.840 -0.128 0.000 0.752 444 L CB -0.733 41.273 42.059 -0.088 0.000 0.899 444 L HN 0.034 nan 8.230 nan 0.000 0.433 445 Q N -0.671 119.015 119.800 -0.190 0.000 2.046 445 Q HA -0.197 4.143 4.340 -0.001 0.000 0.200 445 Q C 2.196 178.254 176.000 0.096 0.000 0.975 445 Q CA 1.632 57.386 55.803 -0.083 0.000 0.836 445 Q CB -0.083 28.575 28.738 -0.133 0.000 0.896 445 Q HN 0.457 nan 8.270 nan 0.000 0.428 446 W N 0.487 121.852 121.300 0.108 0.000 2.338 446 W HA -0.183 4.476 4.660 -0.001 0.000 0.304 446 W C 2.004 178.592 176.519 0.115 0.000 1.212 446 W CA 0.326 57.742 57.345 0.118 0.000 1.264 446 W CB -1.279 28.283 29.460 0.170 0.000 1.142 446 W HN 0.302 nan 8.180 nan 0.000 0.512 447 L N 1.388 122.834 121.223 0.373 0.000 2.127 447 L HA -0.203 4.137 4.340 -0.001 0.000 0.211 447 L C 1.863 178.814 176.870 0.135 0.000 1.089 447 L CA 2.535 57.529 54.840 0.257 0.000 0.757 447 L CB -1.242 40.984 42.059 0.279 0.000 0.899 447 L HN -0.123 nan 8.230 nan 0.000 0.434 448 D N -0.593 119.876 120.400 0.115 0.000 2.084 448 D HA -0.214 4.425 4.640 -0.001 0.000 0.196 448 D C 2.058 178.399 176.300 0.069 0.000 0.985 448 D CA 1.224 55.262 54.000 0.063 0.000 0.826 448 D CB 0.050 40.878 40.800 0.046 0.000 0.978 448 D HN 0.104 nan 8.370 nan 0.000 0.456 449 K N -0.349 120.116 120.400 0.108 0.000 2.173 449 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 449 K C 1.955 178.596 176.600 0.069 0.000 1.046 449 K CA 0.823 57.167 56.287 0.095 0.000 0.929 449 K CB -0.439 32.139 32.500 0.129 0.000 0.720 449 K HN 0.150 nan 8.250 nan 0.000 0.453 450 V N 0.034 119.989 119.914 0.068 0.000 2.426 450 V HA -0.062 4.057 4.120 -0.001 0.000 0.242 450 V C 2.022 178.121 176.094 0.008 0.000 1.036 450 V CA 0.958 63.280 62.300 0.037 0.000 1.044 450 V CB -0.322 31.520 31.823 0.032 0.000 0.688 450 V HN 0.191 nan 8.190 nan 0.000 0.462 451 L N 0.249 121.458 121.223 -0.024 0.000 2.187 451 L HA -0.184 4.155 4.340 -0.001 0.000 0.213 451 L C 2.550 179.423 176.870 0.004 0.000 1.100 451 L CA 1.638 56.422 54.840 -0.095 0.000 0.765 451 L CB -0.997 40.955 42.059 -0.178 0.000 0.904 451 L HN 0.389 nan 8.230 nan 0.000 0.437 452 T N -0.600 113.970 114.554 0.027 0.000 2.869 452 T HA -0.176 4.174 4.350 -0.001 0.000 0.270 452 T C 0.946 175.688 174.700 0.069 0.000 1.082 452 T CA 0.917 63.046 62.100 0.048 0.000 1.123 452 T CB -0.196 68.697 68.868 0.040 0.000 0.856 452 T HN 0.354 nan 8.240 nan 0.000 0.499 453 Q N 1.529 121.372 119.800 0.072 0.000 3.006 453 Q HA 0.358 4.697 4.340 -0.001 0.000 0.260 453 Q C 0.370 176.457 176.000 0.145 0.000 1.356 453 Q CA -0.154 55.699 55.803 0.083 0.000 1.070 453 Q CB -0.034 28.740 28.738 0.061 0.000 1.507 453 Q HN 0.553 nan 8.270 nan 0.000 0.568 454 M N -0.877 118.830 119.600 0.178 0.000 2.562 454 M HA 0.451 4.930 4.480 -0.001 0.000 0.194 454 M C 1.102 177.451 176.300 0.081 0.000 1.354 454 M CA 0.933 56.384 55.300 0.252 0.000 1.305 454 M CB -1.056 31.741 32.600 0.328 0.000 0.985 454 M HN 0.291 nan 8.290 nan 0.000 0.488 455 G N 1.077 109.882 108.800 0.009 0.000 2.350 455 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.298 455 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.298 455 G C 0.084 174.951 174.900 -0.055 0.000 1.037 455 G CA 0.552 45.640 45.100 -0.019 0.000 1.074 455 G HN 0.844 nan 8.290 nan 0.000 0.511 456 S N 0.122 115.731 115.700 -0.151 0.000 2.835 456 S HA 0.575 5.044 4.470 -0.001 0.000 0.286 456 S C -0.180 174.358 174.600 -0.104 0.000 1.194 456 S CA -0.861 57.234 58.200 -0.176 0.000 1.031 456 S CB 0.771 63.698 63.200 -0.454 0.000 1.216 456 S HN 0.233 nan 8.310 nan 0.000 0.502 457 P HA 0.021 nan 4.420 nan 0.000 0.237 457 P C 0.204 177.515 177.300 0.018 0.000 1.178 457 P CA 0.190 63.280 63.100 -0.015 0.000 0.766 457 P CB -0.135 31.564 31.700 -0.003 0.000 0.876 458 H N 2.554 121.583 119.070 -0.068 0.000 3.107 458 H HA -0.117 4.439 4.556 -0.001 0.000 0.342 458 H C 1.144 176.450 175.328 -0.037 0.000 1.076 458 H CA 0.741 56.763 56.048 -0.044 0.000 1.356 458 H CB -0.014 29.722 29.762 -0.042 0.000 1.281 458 H HN 0.112 nan 8.280 nan 0.000 0.604 459 N N 2.090 120.396 118.700 -0.657 0.000 2.701 459 N HA -0.157 4.583 4.740 -0.001 0.000 0.257 459 N C -2.279 173.114 175.510 -0.196 0.000 0.969 459 N CA 0.593 53.368 53.050 -0.459 0.000 0.786 459 N CB -1.680 36.490 38.487 -0.528 0.000 0.917 459 N HN 0.511 nan 8.380 nan 0.000 0.541 460 P HA 0.038 nan 4.420 nan 0.000 0.256 460 P C 0.725 177.990 177.300 -0.059 0.000 1.189 460 P CA -0.044 63.013 63.100 -0.071 0.000 0.808 460 P CB 0.095 31.766 31.700 -0.047 0.000 0.793 461 I N 0.788 121.328 120.570 -0.049 0.000 3.562 461 I HA 0.459 4.628 4.170 -0.001 0.000 0.285 461 I C 0.807 176.910 176.117 -0.023 0.000 1.211 461 I CA -1.378 59.901 61.300 -0.035 0.000 0.887 461 I CB -0.856 37.128 38.000 -0.027 0.000 1.581 461 I HN 0.189 nan 8.210 nan 0.000 0.735 462 S N -0.317 115.373 115.700 -0.016 0.000 2.586 462 S HA 0.398 4.868 4.470 -0.001 0.000 0.274 462 S C 0.840 175.435 174.600 -0.007 0.000 1.281 462 S CA 0.008 58.202 58.200 -0.011 0.000 1.035 462 S CB 0.418 63.613 63.200 -0.009 0.000 0.962 462 S HN 0.850 nan 8.310 nan 0.000 0.512 463 S N 3.067 118.764 115.700 -0.006 0.000 2.540 463 S HA 0.164 4.634 4.470 -0.001 0.000 0.218 463 S C 0.928 175.527 174.600 -0.002 0.000 0.977 463 S CA -0.028 58.170 58.200 -0.003 0.000 0.918 463 S CB 0.072 63.270 63.200 -0.004 0.000 0.806 463 S HN 0.470 nan 8.310 nan 0.000 0.496 464 V N 1.572 121.484 119.914 -0.002 0.000 2.735 464 V HA 0.184 4.304 4.120 -0.001 0.000 0.234 464 V C 1.607 177.701 176.094 -0.000 0.000 1.121 464 V CA 0.846 63.146 62.300 -0.001 0.000 1.160 464 V CB -0.533 31.289 31.823 -0.002 0.000 0.908 464 V HN 0.649 nan 8.190 nan 0.000 0.495 465 S N 0.000 115.699 115.700 -0.001 0.000 2.498 465 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 465 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 465 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 465 S HN 0.000 nan 8.310 nan 0.000 0.517