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 3gmj_1_B DATA FIRST_RESID 257 DATA SEQUENCE EPAFWASIAY YELNCRVGEV FHCNNNSVIV DGFTNPSNNS DRCCLGQLSN DATA SEQUENCE VNRNSTIENT RRHIGKGVHL YYVTGEVYAE CLSDSAIFVQ SRNCNYQHGF DATA SEQUENCE HPSTVCKIPP GCSLKIFNNQ EFAQLLSQSV NNGFEAVYEL TKMCTIRMSF DATA SEQUENCE VKGWGAEYHR QDVTSTPCWI EIHLHGPLQW LDKVLTQMGS PHNAISSVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 257 E HA 0.000 nan 4.350 nan 0.000 0.291 257 E C 0.000 176.554 176.600 -0.077 0.000 1.382 257 E CA 0.000 56.360 56.400 -0.067 0.000 0.976 257 E CB 0.000 29.608 29.700 -0.153 0.000 0.812 258 P HA 0.433 nan 4.420 nan 0.000 0.285 258 P C 0.250 177.486 177.300 -0.105 0.000 1.269 258 P CA -0.005 63.049 63.100 -0.076 0.000 0.844 258 P CB 1.134 32.830 31.700 -0.008 0.000 1.094 259 A N 0.726 123.392 122.820 -0.257 0.000 1.903 259 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 259 A C 0.402 177.630 177.584 -0.593 0.000 1.191 259 A CA 1.498 53.198 52.037 -0.562 0.000 0.638 259 A CB -1.043 17.420 19.000 -0.895 0.000 0.823 259 A HN 0.491 nan 8.150 nan 0.000 0.451 260 F N -2.921 117.122 119.950 0.155 0.000 2.563 260 F HA 0.426 4.953 4.527 -0.001 0.000 0.316 260 F C 0.949 176.880 175.800 0.218 0.000 1.076 260 F CA -1.567 56.551 58.000 0.197 0.000 0.921 260 F CB 0.898 40.020 39.000 0.204 0.000 1.209 260 F HN 0.432 nan 8.300 nan 0.000 0.462 261 W N 0.980 122.347 121.300 0.111 0.000 2.576 261 W HA 0.640 5.300 4.660 -0.001 0.000 0.270 261 W C -0.530 175.798 176.519 -0.319 0.000 1.255 261 W CA 0.692 57.929 57.345 -0.180 0.000 1.314 261 W CB -0.439 28.755 29.460 -0.444 0.000 1.101 261 W HN 0.503 nan 8.180 nan 0.000 0.595 262 A N 1.145 123.295 122.820 -1.116 0.000 2.610 262 A HA 0.581 4.901 4.320 -0.000 0.000 0.291 262 A C -0.965 176.021 177.584 -0.997 0.000 1.086 262 A CA -0.110 51.168 52.037 -1.265 0.000 0.677 262 A CB 1.037 19.183 19.000 -1.425 0.000 1.278 262 A HN 0.273 nan 8.150 nan 0.000 0.414 263 S N -0.224 115.043 115.700 -0.721 0.000 2.541 263 S HA 0.825 5.295 4.470 -0.000 0.000 0.280 263 S C -1.008 173.479 174.600 -0.189 0.000 1.112 263 S CA -0.516 57.459 58.200 -0.376 0.000 0.925 263 S CB 1.100 64.211 63.200 -0.149 0.000 1.067 263 S HN 0.741 nan 8.310 nan 0.000 0.479 264 I N 1.908 122.398 120.570 -0.133 0.000 2.436 264 I HA 0.681 4.850 4.170 -0.000 0.000 0.289 264 I C -0.036 176.130 176.117 0.082 0.000 1.010 264 I CA -0.897 60.416 61.300 0.023 0.000 1.098 264 I CB 1.925 39.956 38.000 0.050 0.000 1.266 264 I HN 0.924 nan 8.210 nan 0.000 0.434 265 A N 5.692 128.576 122.820 0.105 0.000 2.330 265 A HA 0.620 4.939 4.320 -0.000 0.000 0.327 265 A C -1.491 176.124 177.584 0.051 0.000 1.155 265 A CA -0.396 51.644 52.037 0.005 0.000 0.803 265 A CB 0.924 19.893 19.000 -0.052 0.000 1.208 265 A HN 0.630 nan 8.150 nan 0.000 0.477 266 Y N 2.018 122.189 120.300 -0.214 0.000 2.342 266 Y HA 0.653 5.203 4.550 0.000 0.000 0.334 266 Y C -1.328 174.275 175.900 -0.495 0.000 1.067 266 Y CA -0.835 57.156 58.100 -0.182 0.000 1.128 266 Y CB 0.908 39.344 38.460 -0.041 0.000 1.200 266 Y HN 0.604 nan 8.280 nan 0.000 0.464 267 Y N 2.907 122.424 120.300 -1.305 0.000 2.499 267 Y HA 0.471 5.021 4.550 -0.000 0.000 0.347 267 Y C -0.626 174.491 175.900 -1.306 0.000 0.987 267 Y CA -1.264 56.040 58.100 -1.327 0.000 1.044 267 Y CB 1.997 39.466 38.460 -1.652 0.000 1.245 267 Y HN 0.454 nan 8.280 nan 0.000 0.461 268 E N 3.625 123.491 120.200 -0.557 0.000 2.145 268 E HA 0.481 4.831 4.350 -0.000 0.000 0.262 268 E C -0.476 176.121 176.600 -0.004 0.000 0.883 268 E CA -0.395 55.868 56.400 -0.229 0.000 0.748 268 E CB 1.720 31.336 29.700 -0.139 0.000 1.140 268 E HN 0.621 nan 8.360 nan 0.000 0.417 269 L N 1.891 123.212 121.223 0.164 0.000 6.706 269 L HA -0.398 3.942 4.340 -0.000 0.000 0.053 269 L C 0.566 177.614 176.870 0.296 0.000 1.950 269 L CA 1.654 56.613 54.840 0.199 0.000 1.620 269 L CB -0.887 41.222 42.059 0.082 0.000 2.781 269 L HN 0.713 nan 8.230 nan 0.000 1.068 270 N N -0.181 118.620 118.700 0.170 0.000 2.546 270 N HA 0.361 5.101 4.740 -0.000 0.000 0.286 270 N C -1.054 174.553 175.510 0.161 0.000 1.259 270 N CA -0.321 52.852 53.050 0.206 0.000 0.939 270 N CB 0.504 39.064 38.487 0.120 0.000 1.243 270 N HN 0.394 nan 8.380 nan 0.000 0.511 271 C N 0.674 120.043 119.300 0.115 0.000 2.397 271 C HA 0.445 4.904 4.460 -0.000 0.000 0.325 271 C C 0.356 175.268 174.990 -0.131 0.000 1.201 271 C CA -1.090 57.934 59.018 0.010 0.000 1.377 271 C CB 1.010 28.739 27.740 -0.018 0.000 2.038 271 C HN 0.398 nan 8.230 nan 0.000 0.457 272 R N 1.700 122.047 120.500 -0.255 0.000 2.640 272 R HA 0.342 4.682 4.340 -0.000 0.000 0.270 272 R C -0.746 175.335 176.300 -0.364 0.000 1.024 272 R CA 0.357 56.113 56.100 -0.574 0.000 1.085 272 R CB 0.502 30.494 30.300 -0.513 0.000 0.963 272 R HN 0.559 nan 8.270 nan 0.000 0.426 273 V N 2.214 121.901 119.914 -0.377 0.000 2.525 273 V HA 0.470 4.589 4.120 -0.000 0.000 0.299 273 V C 0.416 176.503 176.094 -0.011 0.000 1.034 273 V CA -0.044 62.182 62.300 -0.123 0.000 0.863 273 V CB 1.505 33.315 31.823 -0.023 0.000 0.999 273 V HN 1.112 nan 8.190 nan 0.000 0.423 274 G N 4.557 113.316 108.800 -0.068 0.000 2.828 274 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.463 274 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.463 274 G C -0.424 174.342 174.900 -0.223 0.000 1.394 274 G CA -0.359 44.668 45.100 -0.122 0.000 0.862 274 G HN 0.738 nan 8.290 nan 0.000 0.540 275 E N -1.247 118.770 120.200 -0.305 0.000 2.374 275 E HA 0.417 4.766 4.350 -0.000 0.000 0.260 275 E C 0.800 177.060 176.600 -0.567 0.000 1.101 275 E CA -0.535 55.647 56.400 -0.362 0.000 0.907 275 E CB 1.186 30.698 29.700 -0.314 0.000 1.014 275 E HN 0.472 nan 8.360 nan 0.000 0.427 276 V N 2.306 121.944 119.914 -0.459 0.000 2.811 276 V HA 0.009 4.128 4.120 -0.000 0.000 0.302 276 V C -0.193 175.436 176.094 -0.774 0.000 1.063 276 V CA 0.404 62.386 62.300 -0.530 0.000 1.088 276 V CB 0.022 31.596 31.823 -0.415 0.000 0.982 276 V HN 0.410 nan 8.190 nan 0.000 0.485 277 F N 2.279 121.948 119.950 -0.470 0.000 2.421 277 F HA 0.517 5.043 4.527 -0.001 0.000 0.337 277 F C 0.247 175.605 175.800 -0.737 0.000 1.105 277 F CA -0.414 57.305 58.000 -0.469 0.000 1.049 277 F CB 1.002 39.834 39.000 -0.280 0.000 1.139 277 F HN 0.494 nan 8.300 nan 0.000 0.479 278 H N 0.877 119.794 119.070 -0.255 0.000 2.539 278 H HA 0.447 5.003 4.556 -0.001 0.000 0.332 278 H C -0.999 173.893 175.328 -0.728 0.000 1.031 278 H CA -0.814 54.818 56.048 -0.693 0.000 1.206 278 H CB 0.991 29.995 29.762 -1.264 0.000 1.446 278 H HN 0.560 nan 8.280 nan 0.000 0.496 279 C N 3.165 122.191 119.300 -0.457 0.000 2.265 279 C HA 0.095 4.554 4.460 -0.000 0.000 0.332 279 C C 1.546 176.648 174.990 0.188 0.000 1.248 279 C CA -0.686 58.219 59.018 -0.188 0.000 1.727 279 C CB -1.038 26.474 27.740 -0.380 0.000 2.348 279 C HN 1.013 nan 8.230 nan 0.000 0.519 280 N N 2.034 120.905 118.700 0.285 0.000 2.388 280 N HA -0.000 4.739 4.740 -0.000 0.000 0.176 280 N C 0.026 175.738 175.510 0.337 0.000 1.062 280 N CA 0.418 53.730 53.050 0.437 0.000 0.895 280 N CB 0.061 38.773 38.487 0.376 0.000 1.018 280 N HN 0.577 nan 8.380 nan 0.000 0.456 281 N N -0.379 118.498 118.700 0.295 0.000 2.459 281 N HA 0.307 5.046 4.740 -0.000 0.000 0.288 281 N C -0.127 175.467 175.510 0.140 0.000 1.186 281 N CA -0.756 52.403 53.050 0.181 0.000 0.917 281 N CB 0.851 39.400 38.487 0.103 0.000 1.219 281 N HN 0.043 nan 8.380 nan 0.000 0.525 282 N N -0.745 117.866 118.700 -0.149 0.000 2.515 282 N HA -0.057 4.683 4.740 -0.000 0.000 0.185 282 N C -0.444 174.687 175.510 -0.631 0.000 1.109 282 N CA 0.525 53.251 53.050 -0.541 0.000 0.903 282 N CB 0.138 38.362 38.487 -0.439 0.000 0.969 282 N HN 0.327 nan 8.380 nan 0.000 0.450 283 S N 0.790 116.306 115.700 -0.306 0.000 2.774 283 S HA 0.411 4.881 4.470 -0.000 0.000 0.297 283 S C -0.543 174.086 174.600 0.049 0.000 1.143 283 S CA -0.698 57.373 58.200 -0.215 0.000 1.090 283 S CB 0.505 63.635 63.200 -0.117 0.000 1.019 283 S HN 0.007 nan 8.310 nan 0.000 0.482 284 V N 3.843 123.810 119.914 0.089 0.000 2.919 284 V HA 0.798 4.917 4.120 -0.000 0.000 0.316 284 V C -0.932 175.205 176.094 0.072 0.000 1.077 284 V CA -0.848 61.515 62.300 0.105 0.000 0.977 284 V CB 1.714 33.604 31.823 0.111 0.000 1.039 284 V HN 0.854 nan 8.190 nan 0.000 0.441 285 I N 2.974 123.584 120.570 0.068 0.000 2.499 285 I HA 0.515 4.685 4.170 -0.000 0.000 0.288 285 I C -0.992 175.108 176.117 -0.028 0.000 1.048 285 I CA -0.875 60.480 61.300 0.092 0.000 1.062 285 I CB 2.338 40.433 38.000 0.159 0.000 1.238 285 I HN 0.523 nan 8.210 nan 0.000 0.426 286 V N 5.111 125.019 119.914 -0.009 0.000 2.398 286 V HA 0.484 4.604 4.120 -0.000 0.000 0.286 286 V C -0.602 175.438 176.094 -0.091 0.000 1.026 286 V CA -0.359 61.877 62.300 -0.107 0.000 0.868 286 V CB 1.504 33.331 31.823 0.007 0.000 0.982 286 V HN 0.885 nan 8.190 nan 0.000 0.443 287 D N 2.687 122.966 120.400 -0.201 0.000 2.744 287 D HA 0.497 5.137 4.640 -0.000 0.000 0.304 287 D C 0.747 176.769 176.300 -0.463 0.000 1.179 287 D CA -0.089 53.744 54.000 -0.279 0.000 1.024 287 D CB 1.435 42.204 40.800 -0.051 0.000 1.453 287 D HN 0.472 nan 8.370 nan 0.000 0.529 288 G N -1.224 107.149 108.800 -0.712 0.000 3.141 288 G HA2 0.228 4.188 3.960 -0.000 0.000 0.218 288 G HA3 0.228 4.188 3.960 -0.000 0.000 0.218 288 G C -0.273 174.262 174.900 -0.608 0.000 1.170 288 G CA -0.138 44.551 45.100 -0.685 0.000 0.769 288 G HN 0.215 nan 8.290 nan 0.000 0.546 289 F N 0.142 120.012 119.950 -0.133 0.000 2.294 289 F HA 0.425 4.952 4.527 0.001 0.000 0.319 289 F C 1.718 177.468 175.800 -0.084 0.000 1.107 289 F CA -0.280 57.664 58.000 -0.094 0.000 1.094 289 F CB 0.519 39.475 39.000 -0.074 0.000 1.508 289 F HN -0.083 nan 8.300 nan 0.000 0.506 290 T N -3.157 111.501 114.554 0.173 0.000 3.228 290 T HA 0.200 4.549 4.350 -0.000 0.000 0.278 290 T C -0.125 174.604 174.700 0.048 0.000 1.014 290 T CA -0.487 61.654 62.100 0.069 0.000 0.904 290 T CB -0.999 67.900 68.868 0.050 0.000 1.110 290 T HN 0.333 nan 8.240 nan 0.000 0.541 291 N N 3.232 121.965 118.700 0.055 0.000 2.405 291 N HA 0.266 5.006 4.740 -0.000 0.000 0.260 291 N C -1.826 173.709 175.510 0.041 0.000 1.152 291 N CA -1.988 51.082 53.050 0.034 0.000 0.948 291 N CB 1.322 39.823 38.487 0.023 0.000 1.111 291 N HN 0.044 nan 8.380 nan 0.000 0.485 292 P HA -0.012 nan 4.420 nan 0.000 0.236 292 P C -0.158 177.172 177.300 0.050 0.000 1.177 292 P CA 0.309 63.433 63.100 0.040 0.000 0.773 292 P CB 0.272 31.984 31.700 0.020 0.000 0.878 293 S N 1.261 116.987 115.700 0.042 0.000 2.519 293 S HA 0.026 4.496 4.470 -0.000 0.000 0.310 293 S C 1.226 175.866 174.600 0.067 0.000 1.201 293 S CA -0.291 57.935 58.200 0.043 0.000 1.179 293 S CB -0.844 62.374 63.200 0.031 0.000 1.104 293 S HN 0.024 nan 8.310 nan 0.000 0.527 294 N N 5.039 123.787 118.700 0.080 0.000 2.409 294 N HA -0.072 4.668 4.740 -0.000 0.000 0.179 294 N C 1.203 176.759 175.510 0.077 0.000 1.032 294 N CA 0.427 53.544 53.050 0.111 0.000 0.898 294 N CB -0.379 38.170 38.487 0.103 0.000 0.971 294 N HN 0.606 nan 8.380 nan 0.000 0.441 295 N N 1.449 120.184 118.700 0.059 0.000 2.069 295 N HA -0.174 4.566 4.740 -0.000 0.000 0.196 295 N C 1.457 177.002 175.510 0.058 0.000 1.024 295 N CA 1.250 54.334 53.050 0.056 0.000 0.869 295 N CB -0.912 37.601 38.487 0.044 0.000 1.035 295 N HN 0.361 nan 8.380 nan 0.000 0.434 296 S N 0.489 116.219 115.700 0.050 0.000 2.459 296 S HA 0.034 4.504 4.470 -0.000 0.000 0.231 296 S C 0.444 175.073 174.600 0.047 0.000 1.353 296 S CA 0.219 58.446 58.200 0.045 0.000 0.988 296 S CB 0.179 63.399 63.200 0.033 0.000 0.860 296 S HN 0.188 nan 8.310 nan 0.000 0.494 297 D N -0.234 120.189 120.400 0.038 0.000 2.673 297 D HA 0.285 4.925 4.640 -0.000 0.000 0.278 297 D C -0.620 175.678 176.300 -0.003 0.000 1.393 297 D CA -0.072 53.948 54.000 0.033 0.000 0.805 297 D CB 0.357 41.198 40.800 0.069 0.000 1.110 297 D HN 0.323 nan 8.370 nan 0.000 0.476 298 R N 0.538 121.023 120.500 -0.026 0.000 2.246 298 R HA 0.376 4.716 4.340 -0.000 0.000 0.332 298 R C -0.627 175.561 176.300 -0.187 0.000 0.974 298 R CA -0.346 55.715 56.100 -0.064 0.000 0.837 298 R CB 1.222 31.515 30.300 -0.012 0.000 1.145 298 R HN -0.016 nan 8.270 nan 0.000 0.467 299 C N 4.329 123.389 119.300 -0.401 0.000 2.116 299 C HA 0.259 4.719 4.460 -0.000 0.000 0.367 299 C C 0.512 175.157 174.990 -0.575 0.000 1.039 299 C CA -1.108 57.335 59.018 -0.958 0.000 1.465 299 C CB -1.228 25.540 27.740 -1.619 0.000 1.783 299 C HN 0.757 nan 8.230 nan 0.000 0.470 300 C N 3.912 123.066 119.300 -0.243 0.000 2.464 300 C HA 0.164 4.623 4.460 -0.000 0.000 0.370 300 C C 1.558 176.478 174.990 -0.117 0.000 1.267 300 C CA -0.335 58.613 59.018 -0.118 0.000 1.781 300 C CB -0.456 27.286 27.740 0.004 0.000 2.431 300 C HN 0.758 nan 8.230 nan 0.000 0.556 301 L N 3.375 124.439 121.223 -0.265 0.000 2.509 301 L HA 0.154 4.494 4.340 -0.000 0.000 0.222 301 L C 2.372 179.062 176.870 -0.300 0.000 1.123 301 L CA 1.166 55.764 54.840 -0.404 0.000 0.856 301 L CB -1.371 40.294 42.059 -0.657 0.000 0.985 301 L HN 0.968 nan 8.230 nan 0.000 0.456 302 G N -0.304 108.375 108.800 -0.201 0.000 2.422 302 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 302 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 302 G C 1.381 176.235 174.900 -0.075 0.000 1.140 302 G CA 0.705 45.724 45.100 -0.136 0.000 0.775 302 G HN 0.566 nan 8.290 nan 0.000 0.545 303 Q N 0.049 119.817 119.800 -0.054 0.000 2.123 303 Q HA 0.168 4.507 4.340 -0.000 0.000 0.199 303 Q C 0.970 176.949 176.000 -0.035 0.000 0.966 303 Q CA 0.197 55.984 55.803 -0.027 0.000 0.845 303 Q CB -0.543 28.191 28.738 -0.007 0.000 0.907 303 Q HN 0.297 nan 8.270 nan 0.000 0.439 304 L N 2.490 123.678 121.223 -0.058 0.000 2.601 304 L HA 0.020 4.360 4.340 -0.000 0.000 0.277 304 L C -0.020 176.848 176.870 -0.004 0.000 1.219 304 L CA -0.041 54.774 54.840 -0.042 0.000 0.915 304 L CB 0.125 42.142 42.059 -0.070 0.000 1.160 304 L HN 0.158 nan 8.230 nan 0.000 0.494 305 S N 2.747 118.448 115.700 0.002 0.000 2.608 305 S HA 0.480 4.950 4.470 -0.000 0.000 0.291 305 S C -0.180 174.432 174.600 0.020 0.000 1.146 305 S CA -0.631 57.575 58.200 0.010 0.000 1.043 305 S CB 1.401 64.599 63.200 -0.003 0.000 1.037 305 S HN 0.661 nan 8.310 nan 0.000 0.520 306 N N 1.622 120.335 118.700 0.022 0.000 2.655 306 N HA 0.152 4.892 4.740 -0.000 0.000 0.277 306 N C 0.146 175.664 175.510 0.013 0.000 1.177 306 N CA -0.361 52.698 53.050 0.016 0.000 0.882 306 N CB 0.716 39.220 38.487 0.028 0.000 1.481 306 N HN 0.221 nan 8.380 nan 0.000 0.547 307 V N 2.292 122.209 119.914 0.005 0.000 2.626 307 V HA -0.108 4.011 4.120 -0.000 0.000 0.252 307 V C 1.743 177.842 176.094 0.008 0.000 1.067 307 V CA 1.145 63.448 62.300 0.006 0.000 1.081 307 V CB -0.463 31.361 31.823 0.001 0.000 0.686 307 V HN 0.565 nan 8.190 nan 0.000 0.468 308 N N 0.419 119.123 118.700 0.006 0.000 2.289 308 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 308 N C 1.145 176.665 175.510 0.016 0.000 1.016 308 N CA 0.463 53.518 53.050 0.008 0.000 0.872 308 N CB -0.601 37.888 38.487 0.004 0.000 0.973 308 N HN 0.477 nan 8.380 nan 0.000 0.433 309 R N 2.080 122.592 120.500 0.021 0.000 2.560 309 R HA -0.152 4.188 4.340 -0.000 0.000 0.296 309 R C -0.015 176.303 176.300 0.030 0.000 0.873 309 R CA 0.306 56.425 56.100 0.031 0.000 1.140 309 R CB -0.069 30.253 30.300 0.036 0.000 0.875 309 R HN 0.343 nan 8.270 nan 0.000 0.419 310 N N 1.580 120.300 118.700 0.035 0.000 2.478 310 N HA 0.096 4.836 4.740 -0.000 0.000 0.275 310 N C 0.638 176.172 175.510 0.040 0.000 1.221 310 N CA -0.105 52.965 53.050 0.034 0.000 0.979 310 N CB 0.980 39.486 38.487 0.032 0.000 1.202 310 N HN 0.447 nan 8.380 nan 0.000 0.564 311 S N -1.026 114.696 115.700 0.037 0.000 2.359 311 S HA -0.302 4.168 4.470 -0.000 0.000 0.223 311 S C 1.818 176.449 174.600 0.051 0.000 1.039 311 S CA 2.107 60.331 58.200 0.040 0.000 1.042 311 S CB -1.616 61.605 63.200 0.035 0.000 0.915 311 S HN 0.889 nan 8.310 nan 0.000 0.439 312 T N 0.948 115.533 114.554 0.052 0.000 2.962 312 T HA 0.082 4.432 4.350 -0.000 0.000 0.270 312 T C 1.691 176.437 174.700 0.077 0.000 1.088 312 T CA 1.110 63.247 62.100 0.061 0.000 1.127 312 T CB -0.705 68.196 68.868 0.055 0.000 0.883 312 T HN 0.504 nan 8.240 nan 0.000 0.493 313 I N 0.433 121.048 120.570 0.074 0.000 2.277 313 I HA -0.044 4.125 4.170 -0.000 0.000 0.243 313 I C 2.708 178.878 176.117 0.089 0.000 1.094 313 I CA 1.342 62.695 61.300 0.089 0.000 1.393 313 I CB -0.435 37.612 38.000 0.079 0.000 1.078 313 I HN 0.364 nan 8.210 nan 0.000 0.417 314 E N 1.129 121.371 120.200 0.070 0.000 2.130 314 E HA -0.240 4.109 4.350 -0.000 0.000 0.196 314 E C 1.844 178.486 176.600 0.069 0.000 0.998 314 E CA 1.433 57.868 56.400 0.058 0.000 0.806 314 E CB -0.163 29.563 29.700 0.045 0.000 0.738 314 E HN 0.475 nan 8.360 nan 0.000 0.459 315 N N 0.034 118.788 118.700 0.091 0.000 2.080 315 N HA -0.093 4.646 4.740 -0.000 0.000 0.189 315 N C 1.876 177.514 175.510 0.212 0.000 1.036 315 N CA 1.511 54.644 53.050 0.137 0.000 0.846 315 N CB -0.745 37.815 38.487 0.123 0.000 1.015 315 N HN 0.057 nan 8.380 nan 0.000 0.423 316 T N 1.222 115.877 114.554 0.169 0.000 2.746 316 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 316 T C 1.923 176.719 174.700 0.161 0.000 1.039 316 T CA 0.972 63.185 62.100 0.188 0.000 1.142 316 T CB -0.092 68.876 68.868 0.167 0.000 0.866 316 T HN 0.244 nan 8.240 nan 0.000 0.444 317 R N 0.773 121.332 120.500 0.099 0.000 2.117 317 R HA -0.024 4.315 4.340 -0.000 0.000 0.243 317 R C 2.615 178.875 176.300 -0.066 0.000 1.143 317 R CA 1.215 57.321 56.100 0.010 0.000 0.968 317 R CB -0.184 30.123 30.300 0.012 0.000 0.863 317 R HN 0.364 nan 8.270 nan 0.000 0.444 318 R N -0.560 119.917 120.500 -0.038 0.000 2.237 318 R HA -0.053 4.287 4.340 -0.000 0.000 0.219 318 R C 1.272 177.411 176.300 -0.269 0.000 1.080 318 R CA 0.795 56.801 56.100 -0.157 0.000 0.995 318 R CB -0.037 30.165 30.300 -0.164 0.000 0.875 318 R HN 0.472 nan 8.270 nan 0.000 0.462 319 H N -0.313 118.735 119.070 -0.037 0.000 2.586 319 H HA 0.167 4.723 4.556 -0.000 0.000 0.273 319 H C 1.933 177.238 175.328 -0.040 0.000 0.997 319 H CA 0.115 56.156 56.048 -0.012 0.000 1.177 319 H CB 0.465 30.252 29.762 0.042 0.000 1.471 319 H HN 0.127 nan 8.280 nan 0.000 0.538 320 I N 0.481 121.020 120.570 -0.051 0.000 2.163 320 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 320 I C 2.042 178.015 176.117 -0.239 0.000 1.085 320 I CA 1.209 62.385 61.300 -0.205 0.000 1.347 320 I CB -0.330 37.365 38.000 -0.508 0.000 1.044 320 I HN 0.360 nan 8.210 nan 0.000 0.408 321 G N 1.063 109.646 108.800 -0.363 0.000 2.622 321 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.307 321 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.307 321 G C 0.803 175.473 174.900 -0.383 0.000 1.226 321 G CA 0.715 45.599 45.100 -0.360 0.000 0.997 321 G HN 0.353 nan 8.290 nan 0.000 0.551 322 K N 2.282 122.689 120.400 0.010 0.000 2.525 322 K HA 0.350 4.669 4.320 -0.000 0.000 0.192 322 K C 1.887 178.536 176.600 0.081 0.000 1.029 322 K CA 1.021 57.409 56.287 0.168 0.000 1.029 322 K CB -0.284 32.334 32.500 0.196 0.000 0.814 322 K HN 1.569 nan 8.250 nan 0.000 0.503 323 G N 1.250 110.049 108.800 -0.001 0.000 2.611 323 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.301 323 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.301 323 G C -0.394 174.668 174.900 0.270 0.000 1.233 323 G CA 0.090 45.228 45.100 0.064 0.000 0.993 323 G HN 0.246 nan 8.290 nan 0.000 0.553 324 V N 1.860 121.975 119.914 0.335 0.000 2.604 324 V HA 0.676 4.795 4.120 -0.000 0.000 0.305 324 V C -0.044 176.207 176.094 0.262 0.000 1.043 324 V CA -0.224 62.256 62.300 0.301 0.000 0.888 324 V CB 1.697 33.700 31.823 0.299 0.000 0.995 324 V HN 1.124 nan 8.190 nan 0.000 0.429 325 H N 6.956 126.128 119.070 0.171 0.000 2.488 325 H HA 0.514 5.069 4.556 -0.000 0.000 0.322 325 H C -1.579 173.887 175.328 0.230 0.000 1.078 325 H CA -0.547 55.607 56.048 0.178 0.000 1.260 325 H CB 1.522 31.383 29.762 0.165 0.000 1.425 325 H HN 0.598 nan 8.280 nan 0.000 0.471 326 L N 6.657 127.741 121.223 -0.232 0.000 2.333 326 L HA 0.290 4.630 4.340 -0.000 0.000 0.280 326 L C -1.198 175.657 176.870 -0.026 0.000 1.004 326 L CA -0.790 54.060 54.840 0.017 0.000 0.820 326 L CB 1.670 43.845 42.059 0.193 0.000 1.247 326 L HN 0.595 nan 8.230 nan 0.000 0.416 327 Y N 2.853 123.150 120.300 -0.006 0.000 2.391 327 Y HA 0.337 4.887 4.550 -0.001 0.000 0.341 327 Y C -1.320 174.555 175.900 -0.041 0.000 0.965 327 Y CA -0.855 57.210 58.100 -0.058 0.000 1.067 327 Y CB 1.818 40.301 38.460 0.038 0.000 1.199 327 Y HN 0.491 nan 8.280 nan 0.000 0.450 328 Y N 7.092 127.112 120.300 -0.466 0.000 2.491 328 Y HA 0.568 5.118 4.550 -0.001 0.000 0.334 328 Y C -1.087 174.817 175.900 0.007 0.000 0.969 328 Y CA -0.555 57.248 58.100 -0.496 0.000 1.241 328 Y CB 0.700 38.264 38.460 -1.494 0.000 1.105 328 Y HN 0.534 nan 8.280 nan 0.000 0.503 329 V N 5.780 125.685 119.914 -0.016 0.000 3.234 329 V HA 0.210 4.330 4.120 -0.000 0.000 0.317 329 V C 0.982 176.826 176.094 -0.417 0.000 1.081 329 V CA 0.418 62.675 62.300 -0.072 0.000 1.037 329 V CB 1.705 33.587 31.823 0.098 0.000 1.148 329 V HN 1.086 nan 8.190 nan 0.000 0.453 330 T N 2.146 116.564 114.554 -0.227 0.000 1.657 330 T HA -0.339 4.011 4.350 -0.000 0.000 0.101 330 T C 1.397 175.968 174.700 -0.214 0.000 1.940 330 T CA 2.183 64.186 62.100 -0.161 0.000 0.846 330 T CB -1.639 67.210 68.868 -0.032 0.000 0.814 330 T HN 1.379 nan 8.240 nan 0.000 0.385 331 G N 1.696 110.474 108.800 -0.037 0.000 2.662 331 G HA2 0.253 4.212 3.960 -0.000 0.000 0.212 331 G HA3 0.253 4.212 3.960 -0.000 0.000 0.212 331 G C 0.423 175.418 174.900 0.159 0.000 1.141 331 G CA 0.045 45.211 45.100 0.109 0.000 0.797 331 G HN 0.794 nan 8.290 nan 0.000 0.531 332 E N 0.357 120.582 120.200 0.041 0.000 2.383 332 E HA 0.344 4.694 4.350 -0.000 0.000 0.264 332 E C -0.501 176.163 176.600 0.107 0.000 1.050 332 E CA -0.355 56.061 56.400 0.026 0.000 0.896 332 E CB 2.380 32.063 29.700 -0.027 0.000 0.982 332 E HN 0.033 nan 8.360 nan 0.000 0.424 333 V N 3.069 123.040 119.914 0.096 0.000 2.735 333 V HA 0.547 4.667 4.120 -0.000 0.000 0.310 333 V C -1.773 174.320 176.094 -0.002 0.000 1.061 333 V CA -0.604 61.848 62.300 0.253 0.000 0.913 333 V CB 1.097 33.218 31.823 0.497 0.000 1.005 333 V HN 0.593 nan 8.190 nan 0.000 0.428 334 Y N 3.795 124.230 120.300 0.225 0.000 2.499 334 Y HA 0.846 5.396 4.550 -0.000 0.000 0.347 334 Y C 0.330 176.334 175.900 0.173 0.000 0.987 334 Y CA -0.350 57.847 58.100 0.162 0.000 1.044 334 Y CB 2.489 41.009 38.460 0.100 0.000 1.245 334 Y HN 0.912 nan 8.280 nan 0.000 0.461 335 A N 2.211 125.200 122.820 0.282 0.000 2.319 335 A HA 0.510 4.829 4.320 -0.000 0.000 0.310 335 A C -1.044 176.665 177.584 0.209 0.000 1.152 335 A CA -0.665 51.501 52.037 0.216 0.000 0.783 335 A CB 0.893 19.978 19.000 0.143 0.000 1.184 335 A HN 0.733 nan 8.150 nan 0.000 0.474 336 E N 2.257 122.602 120.200 0.242 0.000 2.145 336 E HA 0.328 4.677 4.350 -0.000 0.000 0.270 336 E C -0.917 175.792 176.600 0.182 0.000 0.906 336 E CA -0.474 56.050 56.400 0.206 0.000 0.761 336 E CB 1.217 31.060 29.700 0.238 0.000 1.116 336 E HN 0.728 nan 8.360 nan 0.000 0.408 337 C N 6.361 125.735 119.300 0.123 0.000 2.566 337 C HA 0.217 4.676 4.460 -0.000 0.000 0.393 337 C C 0.918 175.977 174.990 0.114 0.000 1.309 337 C CA -0.448 58.640 59.018 0.117 0.000 1.801 337 C CB -0.888 26.889 27.740 0.062 0.000 2.493 337 C HN 0.803 nan 8.230 nan 0.000 0.575 338 L N 4.877 126.182 121.223 0.138 0.000 2.642 338 L HA 0.278 4.618 4.340 -0.000 0.000 0.233 338 L C 1.700 178.637 176.870 0.111 0.000 1.077 338 L CA 0.771 55.680 54.840 0.115 0.000 0.879 338 L CB -1.436 40.699 42.059 0.126 0.000 1.151 338 L HN 0.767 nan 8.230 nan 0.000 0.495 339 S N 0.499 116.278 115.700 0.131 0.000 2.553 339 S HA -0.133 4.337 4.470 -0.000 0.000 0.293 339 S C 1.138 175.803 174.600 0.108 0.000 1.296 339 S CA 0.002 58.276 58.200 0.122 0.000 1.046 339 S CB 0.325 63.641 63.200 0.194 0.000 0.810 339 S HN 0.259 nan 8.310 nan 0.000 0.505 340 D N 1.784 122.248 120.400 0.106 0.000 2.269 340 D HA 0.084 4.724 4.640 -0.000 0.000 0.208 340 D C 0.658 177.024 176.300 0.111 0.000 0.963 340 D CA 0.687 54.749 54.000 0.105 0.000 0.864 340 D CB 0.083 40.951 40.800 0.113 0.000 0.936 340 D HN 0.383 nan 8.370 nan 0.000 0.505 341 S N -0.396 115.385 115.700 0.136 0.000 2.730 341 S HA 0.687 5.157 4.470 -0.000 0.000 0.284 341 S C 0.231 174.894 174.600 0.105 0.000 1.153 341 S CA -0.870 57.407 58.200 0.128 0.000 0.995 341 S CB 1.822 65.121 63.200 0.165 0.000 1.058 341 S HN 0.175 nan 8.310 nan 0.000 0.552 342 A N 0.942 123.797 122.820 0.058 0.000 2.296 342 A HA 0.721 5.041 4.320 -0.000 0.000 0.264 342 A C 0.072 177.617 177.584 -0.065 0.000 1.097 342 A CA -0.639 51.343 52.037 -0.092 0.000 0.811 342 A CB -0.180 18.626 19.000 -0.323 0.000 1.072 342 A HN 0.810 nan 8.150 nan 0.000 0.495 343 I N -3.379 117.055 120.570 -0.225 0.000 2.785 343 I HA 0.780 4.949 4.170 -0.000 0.000 0.302 343 I C -1.758 174.112 176.117 -0.410 0.000 1.069 343 I CA -0.778 60.431 61.300 -0.152 0.000 1.045 343 I CB 2.118 40.060 38.000 -0.097 0.000 1.236 343 I HN 0.394 nan 8.210 nan 0.000 0.429 344 F N 3.919 123.820 119.950 -0.081 0.000 2.496 344 F HA 0.542 5.069 4.527 -0.000 0.000 0.341 344 F C -0.164 175.572 175.800 -0.106 0.000 1.134 344 F CA -0.795 57.116 58.000 -0.149 0.000 0.968 344 F CB 1.870 40.719 39.000 -0.251 0.000 1.205 344 F HN 0.138 nan 8.300 nan 0.000 0.436 345 V N 3.049 122.960 119.914 -0.005 0.000 2.539 345 V HA 0.400 4.520 4.120 -0.000 0.000 0.292 345 V C -0.299 175.783 176.094 -0.020 0.000 1.045 345 V CA -0.751 61.567 62.300 0.029 0.000 0.945 345 V CB 1.711 33.538 31.823 0.007 0.000 0.993 345 V HN 0.732 nan 8.190 nan 0.000 0.464 346 Q N 2.606 122.460 119.800 0.089 0.000 2.454 346 Q HA 0.398 4.737 4.340 -0.000 0.000 0.255 346 Q C -0.719 175.329 176.000 0.079 0.000 1.034 346 Q CA -0.108 55.738 55.803 0.071 0.000 0.736 346 Q CB 1.353 30.223 28.738 0.219 0.000 1.210 346 Q HN 0.775 nan 8.270 nan 0.000 0.500 347 S N 4.186 119.918 115.700 0.054 0.000 2.577 347 S HA 0.297 4.766 4.470 -0.000 0.000 0.294 347 S C 0.833 175.482 174.600 0.081 0.000 1.161 347 S CA -0.475 57.769 58.200 0.073 0.000 1.143 347 S CB 0.464 63.710 63.200 0.076 0.000 0.991 347 S HN 0.815 nan 8.310 nan 0.000 0.475 348 R N 2.923 123.474 120.500 0.085 0.000 2.154 348 R HA -0.168 4.172 4.340 -0.000 0.000 0.248 348 R C 2.263 178.627 176.300 0.107 0.000 1.155 348 R CA 1.737 57.891 56.100 0.090 0.000 0.979 348 R CB -0.380 29.962 30.300 0.070 0.000 0.869 348 R HN 0.742 nan 8.270 nan 0.000 0.452 349 N N 0.719 119.481 118.700 0.103 0.000 2.043 349 N HA -0.215 4.524 4.740 -0.000 0.000 0.193 349 N C 1.959 177.498 175.510 0.047 0.000 1.037 349 N CA 1.803 54.880 53.050 0.045 0.000 0.851 349 N CB -0.348 38.110 38.487 -0.049 0.000 1.027 349 N HN 0.256 nan 8.380 nan 0.000 0.422 350 C N 2.052 121.361 119.300 0.015 0.000 2.413 350 C HA -0.070 4.390 4.460 -0.000 0.000 0.278 350 C C 1.795 176.763 174.990 -0.037 0.000 1.224 350 C CA 0.990 59.964 59.018 -0.074 0.000 1.732 350 C CB -1.782 25.898 27.740 -0.100 0.000 2.050 350 C HN 0.504 nan 8.230 nan 0.000 0.463 351 N N -0.754 117.997 118.700 0.085 0.000 2.678 351 N HA -0.031 4.709 4.740 -0.000 0.000 0.199 351 N C 0.536 176.149 175.510 0.172 0.000 1.353 351 N CA 0.723 53.890 53.050 0.196 0.000 0.916 351 N CB -0.505 38.097 38.487 0.192 0.000 1.057 351 N HN 0.880 nan 8.380 nan 0.000 0.449 352 Y N -0.112 120.189 120.300 0.001 0.000 2.723 352 Y HA 0.121 4.671 4.550 -0.001 0.000 0.272 352 Y C 2.158 178.048 175.900 -0.016 0.000 1.142 352 Y CA 0.005 58.097 58.100 -0.013 0.000 1.217 352 Y CB 0.048 38.504 38.460 -0.007 0.000 1.391 352 Y HN -0.059 nan 8.280 nan 0.000 0.479 353 Q N -0.183 119.731 119.800 0.189 0.000 2.217 353 Q HA -0.257 4.083 4.340 -0.000 0.000 0.209 353 Q C 0.565 176.595 176.000 0.050 0.000 0.988 353 Q CA 2.398 58.295 55.803 0.157 0.000 0.878 353 Q CB -0.095 28.810 28.738 0.279 0.000 0.909 353 Q HN 0.620 nan 8.270 nan 0.000 0.424 354 H N -2.234 116.643 119.070 -0.322 0.000 2.652 354 H HA 0.309 4.864 4.556 -0.001 0.000 0.274 354 H C 0.821 175.714 175.328 -0.724 0.000 1.021 354 H CA 0.385 56.089 56.048 -0.574 0.000 1.187 354 H CB 0.898 30.146 29.762 -0.857 0.000 1.505 354 H HN 0.396 nan 8.280 nan 0.000 0.530 355 G N 0.620 109.185 108.800 -0.392 0.000 2.203 355 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.263 355 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.263 355 G C 0.066 174.853 174.900 -0.189 0.000 1.012 355 G CA 0.037 44.939 45.100 -0.331 0.000 0.749 355 G HN 0.367 nan 8.290 nan 0.000 0.512 356 F N 0.217 120.176 119.950 0.014 0.000 2.450 356 F HA 0.325 4.851 4.527 -0.001 0.000 0.339 356 F C 1.552 177.386 175.800 0.056 0.000 1.146 356 F CA -0.736 57.288 58.000 0.039 0.000 1.267 356 F CB 0.458 39.475 39.000 0.029 0.000 1.178 356 F HN 0.167 nan 8.300 nan 0.000 0.585 357 H N 3.893 123.091 119.070 0.215 0.000 3.064 357 H HA -0.020 4.536 4.556 -0.001 0.000 0.329 357 H C -1.842 173.561 175.328 0.125 0.000 1.020 357 H CA -1.003 55.119 56.048 0.123 0.000 1.402 357 H CB 1.250 31.058 29.762 0.076 0.000 1.379 357 H HN 0.281 nan 8.280 nan 0.000 0.594 358 P HA -0.196 nan 4.420 nan 0.000 0.214 358 P C 1.359 178.701 177.300 0.071 0.000 1.163 358 P CA 2.605 65.642 63.100 -0.104 0.000 0.889 358 P CB -0.078 31.507 31.700 -0.191 0.000 0.790 359 S N -2.432 113.398 115.700 0.215 0.000 2.727 359 S HA 0.013 4.483 4.470 -0.000 0.000 0.226 359 S C 0.718 175.420 174.600 0.171 0.000 0.963 359 S CA 0.074 58.422 58.200 0.248 0.000 0.950 359 S CB -1.641 61.732 63.200 0.290 0.000 0.779 359 S HN 0.013 nan 8.310 nan 0.000 0.532 360 T N 2.446 117.103 114.554 0.172 0.000 2.906 360 T HA 0.307 4.657 4.350 -0.000 0.000 0.320 360 T C -0.210 174.402 174.700 -0.148 0.000 1.088 360 T CA 0.048 62.143 62.100 -0.008 0.000 1.120 360 T CB 0.811 69.679 68.868 -0.001 0.000 1.000 360 T HN 0.208 nan 8.240 nan 0.000 0.550 361 V N 2.395 122.130 119.914 -0.299 0.000 2.483 361 V HA 0.343 4.463 4.120 -0.000 0.000 0.297 361 V C -0.172 175.737 176.094 -0.308 0.000 1.027 361 V CA -0.947 61.084 62.300 -0.448 0.000 0.855 361 V CB 1.458 32.713 31.823 -0.946 0.000 0.995 361 V HN 1.048 nan 8.190 nan 0.000 0.424 362 C N 4.757 123.916 119.300 -0.236 0.000 2.281 362 C HA 0.512 4.972 4.460 -0.000 0.000 0.325 362 C C 0.367 175.254 174.990 -0.173 0.000 1.282 362 C CA -1.114 57.791 59.018 -0.189 0.000 1.640 362 C CB 0.577 28.220 27.740 -0.162 0.000 2.288 362 C HN 0.949 nan 8.230 nan 0.000 0.507 363 K N 3.454 123.739 120.400 -0.193 0.000 2.276 363 K HA 0.510 4.829 4.320 -0.000 0.000 0.283 363 K C -0.933 175.496 176.600 -0.285 0.000 1.044 363 K CA -0.108 55.939 56.287 -0.400 0.000 0.944 363 K CB 0.409 32.648 32.500 -0.434 0.000 1.012 363 K HN 0.753 nan 8.250 nan 0.000 0.472 364 I N 7.380 127.766 120.570 -0.308 0.000 2.337 364 I HA 0.242 4.412 4.170 -0.000 0.000 0.285 364 I C -2.188 173.833 176.117 -0.161 0.000 1.041 364 I CA -2.711 58.492 61.300 -0.162 0.000 1.199 364 I CB 1.419 39.368 38.000 -0.084 0.000 1.370 364 I HN 0.478 nan 8.210 nan 0.000 0.470 365 P HA 0.185 nan 4.420 nan 0.000 0.272 365 P C -2.434 174.850 177.300 -0.026 0.000 1.223 365 P CA -1.223 61.830 63.100 -0.079 0.000 0.784 365 P CB -0.150 31.521 31.700 -0.049 0.000 0.923 366 P HA -0.073 nan 4.420 nan 0.000 0.266 366 P C 1.149 178.464 177.300 0.026 0.000 1.186 366 P CA 1.611 64.728 63.100 0.028 0.000 0.767 366 P CB -0.053 31.669 31.700 0.038 0.000 0.820 367 G N 0.237 109.060 108.800 0.037 0.000 2.257 367 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.267 367 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.267 367 G C 0.555 175.472 174.900 0.028 0.000 0.984 367 G CA 0.321 45.439 45.100 0.031 0.000 0.626 367 G HN 0.683 nan 8.290 nan 0.000 0.540 368 C N -0.164 119.152 119.300 0.027 0.000 2.396 368 C HA 0.852 5.312 4.460 -0.000 0.000 0.359 368 C C 1.126 176.145 174.990 0.049 0.000 1.307 368 C CA 0.612 59.646 59.018 0.027 0.000 2.392 368 C CB 1.486 29.232 27.740 0.010 0.000 2.245 368 C HN 0.660 nan 8.230 nan 0.000 0.615 369 S N -0.282 115.453 115.700 0.058 0.000 2.661 369 S HA 0.909 5.379 4.470 -0.000 0.000 0.285 369 S C -1.788 172.882 174.600 0.116 0.000 1.138 369 S CA -0.422 57.837 58.200 0.098 0.000 0.855 369 S CB 1.488 64.741 63.200 0.088 0.000 1.136 369 S HN 0.620 nan 8.310 nan 0.000 0.484 370 L N 2.353 123.682 121.223 0.178 0.000 2.643 370 L HA 0.505 4.845 4.340 -0.000 0.000 0.257 370 L C -1.321 175.647 176.870 0.164 0.000 0.922 370 L CA -0.314 54.619 54.840 0.155 0.000 0.909 370 L CB 1.785 43.889 42.059 0.074 0.000 1.424 370 L HN 0.741 nan 8.230 nan 0.000 0.422 371 K N 4.685 125.121 120.400 0.060 0.000 2.284 371 K HA 0.434 4.754 4.320 -0.000 0.000 0.287 371 K C 0.997 177.526 176.600 -0.120 0.000 1.081 371 K CA -0.139 55.998 56.287 -0.251 0.000 0.910 371 K CB 0.408 32.696 32.500 -0.354 0.000 1.088 371 K HN 0.697 nan 8.250 nan 0.000 0.478 372 I N 1.375 121.904 120.570 -0.069 0.000 3.783 372 I HA 0.324 4.494 4.170 -0.000 0.000 0.310 372 I C -0.478 175.721 176.117 0.137 0.000 1.274 372 I CA -0.223 61.100 61.300 0.039 0.000 1.294 372 I CB 0.205 38.256 38.000 0.086 0.000 1.051 372 I HN 0.383 nan 8.210 nan 0.000 0.435 373 F N 2.430 122.332 119.950 -0.080 0.000 2.605 373 F HA 0.421 4.947 4.527 -0.000 0.000 0.320 373 F C -1.282 174.488 175.800 -0.050 0.000 1.159 373 F CA -0.829 57.147 58.000 -0.039 0.000 0.999 373 F CB 1.444 40.446 39.000 0.003 0.000 1.258 373 F HN -0.024 nan 8.300 nan 0.000 0.464 374 N N 5.419 123.808 118.700 -0.518 0.000 2.443 374 N HA 0.174 4.913 4.740 -0.000 0.000 0.269 374 N C -0.162 175.086 175.510 -0.436 0.000 0.985 374 N CA -0.427 52.430 53.050 -0.321 0.000 0.921 374 N CB 1.050 39.421 38.487 -0.194 0.000 1.195 374 N HN 0.740 nan 8.380 nan 0.000 0.492 375 N N 2.559 121.202 118.700 -0.095 0.000 2.166 375 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 375 N C 1.181 176.658 175.510 -0.054 0.000 1.019 375 N CA 1.348 54.425 53.050 0.044 0.000 0.856 375 N CB 0.216 38.795 38.487 0.153 0.000 0.993 375 N HN 0.696 nan 8.380 nan 0.000 0.426 376 Q N 0.795 120.549 119.800 -0.076 0.000 1.967 376 Q HA -0.234 4.106 4.340 -0.000 0.000 0.210 376 Q C 1.843 177.792 176.000 -0.086 0.000 1.005 376 Q CA 1.605 57.360 55.803 -0.081 0.000 0.862 376 Q CB -0.388 28.314 28.738 -0.059 0.000 0.939 376 Q HN 0.265 nan 8.270 nan 0.000 0.417 377 E N 0.454 120.604 120.200 -0.084 0.000 2.114 377 E HA -0.219 4.130 4.350 -0.000 0.000 0.199 377 E C 1.561 178.128 176.600 -0.054 0.000 1.008 377 E CA 1.472 57.841 56.400 -0.050 0.000 0.810 377 E CB -0.421 29.257 29.700 -0.037 0.000 0.739 377 E HN 0.387 nan 8.360 nan 0.000 0.456 378 F N -0.048 119.747 119.950 -0.259 0.000 2.102 378 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 378 F C 2.091 177.798 175.800 -0.156 0.000 1.105 378 F CA 1.487 59.366 58.000 -0.202 0.000 1.239 378 F CB -0.380 38.538 39.000 -0.136 0.000 0.991 378 F HN 0.137 nan 8.300 nan 0.000 0.474 379 A N 0.372 123.026 122.820 -0.276 0.000 1.865 379 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 379 A C 2.037 179.442 177.584 -0.298 0.000 1.191 379 A CA 2.065 53.870 52.037 -0.386 0.000 0.623 379 A CB -1.127 17.684 19.000 -0.315 0.000 0.826 379 A HN 0.614 nan 8.150 nan 0.000 0.444 380 Q N -0.628 119.057 119.800 -0.192 0.000 1.998 380 Q HA -0.203 4.136 4.340 -0.000 0.000 0.209 380 Q C 2.061 177.964 176.000 -0.162 0.000 1.002 380 Q CA 1.589 57.312 55.803 -0.134 0.000 0.858 380 Q CB -0.463 28.231 28.738 -0.074 0.000 0.932 380 Q HN 0.492 nan 8.270 nan 0.000 0.416 381 L N 0.360 121.468 121.223 -0.191 0.000 2.081 381 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 381 L C 2.390 179.095 176.870 -0.275 0.000 1.080 381 L CA 1.248 55.954 54.840 -0.224 0.000 0.754 381 L CB -1.092 40.797 42.059 -0.285 0.000 0.893 381 L HN 0.338 nan 8.230 nan 0.000 0.433 382 L N -0.418 120.550 121.223 -0.426 0.000 1.970 382 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 382 L C 2.695 179.436 176.870 -0.216 0.000 1.071 382 L CA 1.850 56.446 54.840 -0.408 0.000 0.751 382 L CB -0.817 40.907 42.059 -0.558 0.000 0.889 382 L HN 0.120 nan 8.230 nan 0.000 0.432 383 S N -0.787 114.804 115.700 -0.182 0.000 2.351 383 S HA -0.273 4.197 4.470 -0.000 0.000 0.220 383 S C 1.777 176.330 174.600 -0.078 0.000 1.035 383 S CA 1.679 59.817 58.200 -0.105 0.000 1.031 383 S CB -0.346 62.800 63.200 -0.089 0.000 0.928 383 S HN 0.584 nan 8.310 nan 0.000 0.433 384 Q N 0.825 120.576 119.800 -0.081 0.000 2.152 384 Q HA -0.135 4.205 4.340 -0.000 0.000 0.206 384 Q C 2.282 178.257 176.000 -0.042 0.000 0.985 384 Q CA 1.735 57.509 55.803 -0.049 0.000 0.863 384 Q CB -0.405 28.310 28.738 -0.038 0.000 0.904 384 Q HN 0.688 nan 8.270 nan 0.000 0.422 385 S N -0.493 115.169 115.700 -0.063 0.000 2.562 385 S HA 0.038 4.508 4.470 -0.000 0.000 0.221 385 S C 1.813 176.398 174.600 -0.026 0.000 0.975 385 S CA 0.031 58.204 58.200 -0.046 0.000 0.918 385 S CB -0.106 63.052 63.200 -0.069 0.000 0.772 385 S HN 0.067 nan 8.310 nan 0.000 0.531 386 V N 4.352 124.249 119.914 -0.028 0.000 2.235 386 V HA -0.270 3.850 4.120 -0.000 0.000 0.244 386 V C 1.878 177.982 176.094 0.018 0.000 1.036 386 V CA 2.251 64.549 62.300 -0.004 0.000 1.001 386 V CB -1.066 30.753 31.823 -0.005 0.000 0.643 386 V HN 0.723 nan 8.190 nan 0.000 0.463 387 N N 0.998 119.707 118.700 0.015 0.000 2.586 387 N HA -0.063 4.676 4.740 -0.000 0.000 0.206 387 N C 0.531 176.054 175.510 0.022 0.000 1.377 387 N CA 0.387 53.451 53.050 0.023 0.000 0.871 387 N CB -0.902 37.596 38.487 0.018 0.000 1.107 387 N HN 0.469 nan 8.380 nan 0.000 0.462 388 N N -0.105 118.608 118.700 0.021 0.000 2.236 388 N HA 0.212 4.951 4.740 -0.000 0.000 0.196 388 N C 0.517 176.050 175.510 0.039 0.000 1.114 388 N CA 0.685 53.748 53.050 0.022 0.000 0.859 388 N CB 0.830 39.324 38.487 0.011 0.000 0.982 388 N HN 0.501 nan 8.380 nan 0.000 0.493 389 G N -0.286 108.552 108.800 0.063 0.000 2.479 389 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.686 389 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.686 389 G C 0.169 175.165 174.900 0.159 0.000 1.295 389 G CA -0.444 44.721 45.100 0.108 0.000 0.922 389 G HN 0.088 nan 8.290 nan 0.000 0.582 390 F N 0.294 120.277 119.950 0.055 0.000 2.000 390 F HA 0.000 4.527 4.527 -0.000 0.000 0.295 390 F C 2.700 178.564 175.800 0.107 0.000 1.159 390 F CA 2.573 60.619 58.000 0.078 0.000 1.171 390 F CB -0.038 38.997 39.000 0.058 0.000 0.971 390 F HN 0.759 nan 8.300 nan 0.000 0.479 391 E N 0.323 120.609 120.200 0.144 0.000 2.187 391 E HA -0.308 4.042 4.350 -0.000 0.000 0.199 391 E C 2.087 178.709 176.600 0.037 0.000 1.004 391 E CA 1.030 57.464 56.400 0.056 0.000 0.813 391 E CB -0.332 29.419 29.700 0.084 0.000 0.736 391 E HN 0.511 nan 8.360 nan 0.000 0.468 392 A N 0.389 123.230 122.820 0.035 0.000 2.024 392 A HA -0.141 4.178 4.320 -0.000 0.000 0.220 392 A C 2.229 179.804 177.584 -0.015 0.000 1.164 392 A CA 1.567 53.614 52.037 0.016 0.000 0.643 392 A CB -0.282 18.730 19.000 0.020 0.000 0.806 392 A HN 0.304 nan 8.150 nan 0.000 0.451 393 V N -2.495 117.392 119.914 -0.045 0.000 3.263 393 V HA 0.034 4.154 4.120 -0.000 0.000 0.248 393 V C 1.913 177.949 176.094 -0.097 0.000 1.145 393 V CA 0.955 63.209 62.300 -0.075 0.000 1.107 393 V CB -0.413 31.360 31.823 -0.083 0.000 0.797 393 V HN 0.615 nan 8.190 nan 0.000 0.467 394 Y N 1.250 121.373 120.300 -0.294 0.000 2.274 394 Y HA -0.084 4.466 4.550 -0.000 0.000 0.290 394 Y C 2.236 178.071 175.900 -0.109 0.000 1.145 394 Y CA 1.911 59.837 58.100 -0.290 0.000 1.203 394 Y CB 0.325 38.526 38.460 -0.431 0.000 0.984 394 Y HN 0.293 nan 8.280 nan 0.000 0.533 395 E N 0.076 120.328 120.200 0.088 0.000 2.502 395 E HA -0.008 4.341 4.350 -0.000 0.000 0.194 395 E C 1.709 178.324 176.600 0.026 0.000 1.062 395 E CA 0.341 56.787 56.400 0.077 0.000 0.867 395 E CB -0.063 29.684 29.700 0.078 0.000 0.888 395 E HN 0.563 nan 8.360 nan 0.000 0.510 396 L N 0.472 121.699 121.223 0.007 0.000 2.554 396 L HA -0.030 4.310 4.340 -0.000 0.000 0.226 396 L C 1.875 178.807 176.870 0.103 0.000 1.137 396 L CA 0.601 55.486 54.840 0.075 0.000 0.863 396 L CB -0.266 41.851 42.059 0.096 0.000 0.985 396 L HN 0.077 nan 8.230 nan 0.000 0.451 397 T N -1.165 113.384 114.554 -0.008 0.000 2.821 397 T HA -0.177 4.172 4.350 -0.000 0.000 0.267 397 T C 1.737 176.441 174.700 0.007 0.000 1.046 397 T CA 0.917 63.004 62.100 -0.021 0.000 1.139 397 T CB -0.142 68.642 68.868 -0.140 0.000 0.871 397 T HN 0.305 nan 8.240 nan 0.000 0.454 398 K N 0.828 121.235 120.400 0.012 0.000 2.360 398 K HA 0.047 4.367 4.320 -0.000 0.000 0.201 398 K C 2.159 178.772 176.600 0.022 0.000 1.046 398 K CA 0.877 57.176 56.287 0.019 0.000 0.940 398 K CB -0.224 32.295 32.500 0.032 0.000 0.748 398 K HN 0.323 nan 8.250 nan 0.000 0.465 399 M N -0.175 119.457 119.600 0.053 0.000 2.349 399 M HA -0.085 4.395 4.480 -0.000 0.000 0.266 399 M C 1.788 178.097 176.300 0.016 0.000 1.076 399 M CA 1.011 56.362 55.300 0.085 0.000 1.126 399 M CB -0.264 32.451 32.600 0.192 0.000 1.392 399 M HN 0.236 nan 8.290 nan 0.000 0.440 400 C N 0.137 119.379 119.300 -0.098 0.000 2.618 400 C HA 0.083 4.543 4.460 -0.000 0.000 0.264 400 C C 1.115 175.960 174.990 -0.241 0.000 1.334 400 C CA -0.091 58.764 59.018 -0.272 0.000 1.731 400 C CB -1.221 26.403 27.740 -0.193 0.000 1.852 400 C HN 0.332 nan 8.230 nan 0.000 0.566 401 T N 1.835 116.283 114.554 -0.177 0.000 2.779 401 T HA 0.612 4.961 4.350 -0.000 0.000 0.280 401 T C -0.461 174.147 174.700 -0.153 0.000 0.987 401 T CA 0.139 62.071 62.100 -0.279 0.000 0.966 401 T CB 1.360 70.049 68.868 -0.297 0.000 0.933 401 T HN 0.133 nan 8.240 nan 0.000 0.442 402 I N 3.915 124.395 120.570 -0.150 0.000 2.418 402 I HA 0.418 4.587 4.170 -0.000 0.000 0.287 402 I C 0.162 176.280 176.117 0.002 0.000 1.008 402 I CA -1.060 60.218 61.300 -0.037 0.000 1.104 402 I CB 1.307 39.301 38.000 -0.010 0.000 1.264 402 I HN 0.341 nan 8.210 nan 0.000 0.438 403 R N 7.044 127.582 120.500 0.064 0.000 2.536 403 R HA 0.754 5.094 4.340 -0.000 0.000 0.279 403 R C -0.705 175.710 176.300 0.192 0.000 1.001 403 R CA -0.756 55.418 56.100 0.124 0.000 1.027 403 R CB 2.080 32.387 30.300 0.011 0.000 1.096 403 R HN 0.675 nan 8.270 nan 0.000 0.502 404 M N 0.356 120.077 119.600 0.202 0.000 2.325 404 M HA 0.209 4.689 4.480 -0.000 0.000 0.285 404 M C -1.658 174.686 176.300 0.073 0.000 1.119 404 M CA -0.215 55.173 55.300 0.146 0.000 0.959 404 M CB 2.467 35.065 32.600 -0.003 0.000 1.737 404 M HN 0.597 nan 8.290 nan 0.000 0.486 405 S N 3.150 118.952 115.700 0.170 0.000 2.501 405 S HA 0.809 5.278 4.470 -0.000 0.000 0.301 405 S C -1.389 173.239 174.600 0.045 0.000 1.096 405 S CA -0.447 57.857 58.200 0.172 0.000 1.063 405 S CB 0.813 64.216 63.200 0.337 0.000 1.042 405 S HN 0.528 nan 8.310 nan 0.000 0.494 406 F N 4.225 124.367 119.950 0.321 0.000 2.408 406 F HA 0.465 4.992 4.527 -0.000 0.000 0.344 406 F C 1.306 177.264 175.800 0.262 0.000 1.112 406 F CA -0.323 57.836 58.000 0.266 0.000 1.096 406 F CB 1.074 40.194 39.000 0.201 0.000 1.129 406 F HN 0.469 nan 8.300 nan 0.000 0.486 407 V N -0.761 119.424 119.914 0.453 0.000 0.588 407 V HA -0.389 3.730 4.120 -0.000 0.000 0.092 407 V C 0.485 176.796 176.094 0.362 0.000 1.830 407 V CA 1.514 64.026 62.300 0.354 0.000 3.401 407 V CB -1.310 30.659 31.823 0.244 0.000 0.689 407 V HN 0.712 nan 8.190 nan 0.000 0.712 408 K N 2.246 122.752 120.400 0.177 0.000 2.276 408 K HA 0.565 4.885 4.320 -0.000 0.000 0.283 408 K C 0.347 176.568 176.600 -0.633 0.000 1.044 408 K CA 0.799 57.036 56.287 -0.084 0.000 0.944 408 K CB 1.056 33.536 32.500 -0.034 0.000 1.012 408 K HN 0.683 nan 8.250 nan 0.000 0.472 409 G N 1.598 109.561 108.800 -1.395 0.000 2.557 409 G HA2 0.528 4.488 3.960 -0.000 0.000 0.292 409 G HA3 0.528 4.488 3.960 -0.000 0.000 0.292 409 G C -1.043 173.147 174.900 -1.184 0.000 1.237 409 G CA -0.660 42.934 45.100 -2.510 0.000 0.978 409 G HN 0.735 nan 8.290 nan 0.000 0.498 410 W N -1.659 118.955 121.300 -1.144 0.000 3.066 410 W HA 0.647 5.306 4.660 -0.001 0.000 0.330 410 W C 0.290 176.659 176.519 -0.250 0.000 1.253 410 W CA -0.363 56.675 57.345 -0.512 0.000 1.187 410 W CB 0.487 29.696 29.460 -0.418 0.000 1.434 410 W HN 1.839 nan 8.180 nan 0.000 0.572 411 G N 0.653 109.433 108.800 -0.034 0.000 2.481 411 G HA2 0.339 4.298 3.960 -0.000 0.000 0.230 411 G HA3 0.339 4.298 3.960 -0.000 0.000 0.230 411 G C -0.134 174.777 174.900 0.019 0.000 1.210 411 G CA 0.193 45.240 45.100 -0.088 0.000 0.936 411 G HN 2.017 nan 8.290 nan 0.000 0.583 412 A N -0.595 122.208 122.820 -0.028 0.000 2.492 412 A HA 0.580 4.900 4.320 -0.000 0.000 0.254 412 A C 1.146 178.721 177.584 -0.016 0.000 1.091 412 A CA 1.900 53.920 52.037 -0.027 0.000 0.768 412 A CB 0.093 19.052 19.000 -0.069 0.000 1.028 412 A HN 1.939 nan 8.150 nan 0.000 0.498 413 E N -0.931 119.207 120.200 -0.104 0.000 4.289 413 E HA -0.157 4.193 4.350 -0.000 0.000 0.375 413 E C -1.186 175.076 176.600 -0.563 0.000 0.624 413 E CA 1.675 57.894 56.400 -0.302 0.000 1.443 413 E CB -2.246 27.238 29.700 -0.360 0.000 1.807 413 E HN 0.723 nan 8.360 nan 0.000 0.378 414 Y N -1.059 119.216 120.300 -0.043 0.000 2.536 414 Y HA 0.477 5.027 4.550 -0.000 0.000 0.347 414 Y C 1.350 177.264 175.900 0.025 0.000 1.000 414 Y CA -0.568 57.518 58.100 -0.023 0.000 1.051 414 Y CB 1.326 39.736 38.460 -0.083 0.000 1.259 414 Y HN -0.011 nan 8.280 nan 0.000 0.468 415 H N 0.963 120.103 119.070 0.116 0.000 2.395 415 H HA 0.171 4.727 4.556 -0.001 0.000 0.299 415 H C 0.104 175.468 175.328 0.060 0.000 1.070 415 H CA 1.019 57.101 56.048 0.057 0.000 1.356 415 H CB 0.382 30.166 29.762 0.037 0.000 1.401 415 H HN 0.481 nan 8.280 nan 0.000 0.524 416 R N 1.237 121.737 120.500 0.001 0.000 2.370 416 R HA 0.006 4.346 4.340 -0.000 0.000 0.309 416 R C 0.724 177.020 176.300 -0.006 0.000 1.059 416 R CA -0.125 55.928 56.100 -0.078 0.000 0.981 416 R CB 0.707 30.990 30.300 -0.029 0.000 0.972 416 R HN 0.480 nan 8.270 nan 0.000 0.437 417 Q N 0.981 120.740 119.800 -0.068 0.000 2.304 417 Q HA 0.061 4.401 4.340 -0.000 0.000 0.204 417 Q C -0.109 175.928 176.000 0.062 0.000 0.936 417 Q CA 1.107 56.920 55.803 0.015 0.000 0.878 417 Q CB 0.390 29.100 28.738 -0.047 0.000 0.983 417 Q HN 0.558 nan 8.270 nan 0.000 0.516 418 D N 0.211 120.535 120.400 -0.127 0.000 2.253 418 D HA 0.049 4.689 4.640 -0.000 0.000 0.249 418 D C 0.932 176.801 176.300 -0.718 0.000 1.049 418 D CA -0.211 53.600 54.000 -0.316 0.000 0.929 418 D CB 2.483 43.122 40.800 -0.268 0.000 1.176 418 D HN -0.222 nan 8.370 nan 0.000 0.437 419 V N 2.043 121.204 119.914 -1.255 0.000 2.626 419 V HA -0.188 3.931 4.120 -0.000 0.000 0.252 419 V C 2.013 177.255 176.094 -1.420 0.000 1.067 419 V CA 2.367 63.515 62.300 -1.920 0.000 1.081 419 V CB -0.563 29.830 31.823 -2.383 0.000 0.686 419 V HN 0.777 nan 8.190 nan 0.000 0.468 420 T N -3.212 110.804 114.554 -0.897 0.000 3.155 420 T HA -0.025 4.325 4.350 -0.000 0.000 0.264 420 T C 1.552 176.114 174.700 -0.230 0.000 1.160 420 T CA 1.214 63.080 62.100 -0.390 0.000 1.075 420 T CB -0.169 68.581 68.868 -0.197 0.000 0.921 420 T HN 0.442 nan 8.240 nan 0.000 0.533 421 S N 1.138 116.636 115.700 -0.336 0.000 2.517 421 S HA 0.142 4.611 4.470 -0.000 0.000 0.214 421 S C 1.139 175.653 174.600 -0.144 0.000 0.991 421 S CA 0.121 58.207 58.200 -0.191 0.000 0.906 421 S CB 0.226 63.312 63.200 -0.191 0.000 0.789 421 S HN 0.881 nan 8.310 nan 0.000 0.513 422 T N 0.934 115.347 114.554 -0.234 0.000 2.909 422 T HA 0.365 4.714 4.350 -0.000 0.000 0.289 422 T C -2.428 172.331 174.700 0.098 0.000 1.005 422 T CA -1.754 60.284 62.100 -0.103 0.000 1.084 422 T CB 1.513 70.256 68.868 -0.209 0.000 0.975 422 T HN -0.133 nan 8.240 nan 0.000 0.509 423 P HA 0.286 nan 4.420 nan 0.000 0.235 423 P C -0.278 177.140 177.300 0.196 0.000 1.177 423 P CA -0.075 63.115 63.100 0.150 0.000 0.785 423 P CB 0.245 32.017 31.700 0.121 0.000 0.885 424 C N 1.409 120.889 119.300 0.301 0.000 2.660 424 C HA 0.505 4.965 4.460 -0.000 0.000 0.336 424 C C -0.844 174.479 174.990 0.555 0.000 1.058 424 C CA -0.762 58.490 59.018 0.391 0.000 1.368 424 C CB 0.091 28.110 27.740 0.465 0.000 1.884 424 C HN 0.363 nan 8.230 nan 0.000 0.454 425 W N 3.096 124.495 121.300 0.165 0.000 3.062 425 W HA 0.862 5.522 4.660 -0.000 0.000 0.336 425 W C -1.571 175.075 176.519 0.212 0.000 1.224 425 W CA -1.531 55.882 57.345 0.112 0.000 1.159 425 W CB 0.741 30.111 29.460 -0.150 0.000 1.454 425 W HN 0.595 nan 8.180 nan 0.000 0.569 426 I N -0.794 119.986 120.570 0.351 0.000 2.730 426 I HA 0.626 4.796 4.170 -0.000 0.000 0.298 426 I C -1.016 175.267 176.117 0.276 0.000 1.089 426 I CA -0.994 60.466 61.300 0.267 0.000 1.041 426 I CB 2.743 40.928 38.000 0.309 0.000 1.235 426 I HN 0.519 nan 8.210 nan 0.000 0.423 427 E N 4.674 125.016 120.200 0.236 0.000 2.158 427 E HA 0.626 4.976 4.350 -0.000 0.000 0.271 427 E C -1.517 175.126 176.600 0.071 0.000 0.911 427 E CA -0.815 55.692 56.400 0.178 0.000 0.767 427 E CB 2.079 31.935 29.700 0.260 0.000 1.120 427 E HN 0.614 nan 8.360 nan 0.000 0.405 428 I N 3.625 124.152 120.570 -0.072 0.000 2.404 428 I HA 0.254 4.424 4.170 -0.000 0.000 0.293 428 I C -0.836 175.097 176.117 -0.307 0.000 0.992 428 I CA -0.697 60.521 61.300 -0.138 0.000 1.149 428 I CB 1.324 39.244 38.000 -0.133 0.000 1.315 428 I HN 0.523 nan 8.210 nan 0.000 0.446 429 H N 5.901 124.851 119.070 -0.201 0.000 2.511 429 H HA 0.398 4.953 4.556 -0.001 0.000 0.328 429 H C -0.899 174.221 175.328 -0.346 0.000 1.044 429 H CA -0.711 55.223 56.048 -0.190 0.000 1.212 429 H CB 1.177 30.902 29.762 -0.060 0.000 1.428 429 H HN 0.225 nan 8.280 nan 0.000 0.483 430 L N 4.094 125.172 121.223 -0.242 0.000 2.325 430 L HA 0.089 4.429 4.340 -0.000 0.000 0.284 430 L C 1.235 178.055 176.870 -0.083 0.000 1.089 430 L CA 0.557 55.217 54.840 -0.301 0.000 0.836 430 L CB -0.272 41.466 42.059 -0.534 0.000 1.184 430 L HN 0.875 nan 8.230 nan 0.000 0.444 431 H N 2.180 121.195 119.070 -0.092 0.000 2.436 431 H HA -0.050 4.506 4.556 -0.001 0.000 0.294 431 H C 1.753 177.079 175.328 -0.002 0.000 1.048 431 H CA 0.638 56.668 56.048 -0.031 0.000 1.353 431 H CB 0.639 30.394 29.762 -0.012 0.000 1.414 431 H HN 0.866 nan 8.280 nan 0.000 0.536 432 G N 1.861 110.756 108.800 0.157 0.000 2.524 432 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.215 432 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.215 432 G C -0.772 174.383 174.900 0.425 0.000 1.239 432 G CA 0.467 45.684 45.100 0.196 0.000 0.798 432 G HN 0.266 nan 8.290 nan 0.000 0.557 433 P HA -0.125 nan 4.420 nan 0.000 0.218 433 P C 2.031 179.568 177.300 0.394 0.000 1.154 433 P CA 0.920 64.258 63.100 0.397 0.000 0.872 433 P CB -0.147 31.287 31.700 -0.444 0.000 0.790 434 L N -1.428 119.907 121.223 0.187 0.000 2.141 434 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 434 L C 2.681 179.645 176.870 0.156 0.000 1.094 434 L CA 1.456 56.390 54.840 0.158 0.000 0.763 434 L CB -0.604 41.521 42.059 0.110 0.000 0.908 434 L HN 0.046 nan 8.230 nan 0.000 0.437 435 Q N -1.162 118.716 119.800 0.130 0.000 2.020 435 Q HA -0.189 4.151 4.340 -0.000 0.000 0.198 435 Q C 2.176 178.235 176.000 0.097 0.000 0.974 435 Q CA 1.346 57.167 55.803 0.030 0.000 0.829 435 Q CB -0.184 28.485 28.738 -0.116 0.000 0.894 435 Q HN 0.506 nan 8.270 nan 0.000 0.433 436 W N 0.900 122.290 121.300 0.149 0.000 2.290 436 W HA -0.255 4.405 4.660 -0.001 0.000 0.318 436 W C 2.135 178.718 176.519 0.107 0.000 1.248 436 W CA 1.034 58.466 57.345 0.144 0.000 1.263 436 W CB -0.784 28.806 29.460 0.218 0.000 1.147 436 W HN 0.270 nan 8.180 nan 0.000 0.494 437 L N 0.886 122.343 121.223 0.390 0.000 2.131 437 L HA -0.210 4.129 4.340 -0.000 0.000 0.210 437 L C 2.015 178.962 176.870 0.128 0.000 1.092 437 L CA 2.619 57.597 54.840 0.230 0.000 0.759 437 L CB -1.009 41.215 42.059 0.275 0.000 0.903 437 L HN -0.173 nan 8.230 nan 0.000 0.435 438 D N -0.753 119.717 120.400 0.116 0.000 2.077 438 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 438 D C 2.089 178.434 176.300 0.075 0.000 0.986 438 D CA 1.198 55.240 54.000 0.070 0.000 0.829 438 D CB 0.054 40.880 40.800 0.043 0.000 0.983 438 D HN -0.000 nan 8.370 nan 0.000 0.453 439 K N 0.027 120.472 120.400 0.075 0.000 2.107 439 K HA -0.145 4.175 4.320 -0.000 0.000 0.211 439 K C 2.117 178.767 176.600 0.084 0.000 1.049 439 K CA 1.132 57.462 56.287 0.071 0.000 0.927 439 K CB -0.884 31.660 32.500 0.074 0.000 0.714 439 K HN 0.151 nan 8.250 nan 0.000 0.452 440 V N 0.652 120.624 119.914 0.097 0.000 2.244 440 V HA -0.211 3.909 4.120 -0.000 0.000 0.244 440 V C 2.277 178.427 176.094 0.093 0.000 1.042 440 V CA 1.661 64.011 62.300 0.084 0.000 1.006 440 V CB -0.515 31.346 31.823 0.064 0.000 0.641 440 V HN 0.227 nan 8.190 nan 0.000 0.446 441 L N 0.329 121.604 121.223 0.088 0.000 2.051 441 L HA -0.271 4.069 4.340 -0.000 0.000 0.214 441 L C 2.687 179.670 176.870 0.188 0.000 1.076 441 L CA 2.303 57.219 54.840 0.126 0.000 0.758 441 L CB -1.077 41.031 42.059 0.082 0.000 0.890 441 L HN 0.520 nan 8.230 nan 0.000 0.433 442 T N -1.631 113.002 114.554 0.132 0.000 2.674 442 T HA -0.279 4.071 4.350 -0.000 0.000 0.265 442 T C 1.570 176.337 174.700 0.112 0.000 1.039 442 T CA 1.259 63.429 62.100 0.117 0.000 1.150 442 T CB -0.350 68.565 68.868 0.078 0.000 0.864 442 T HN 0.376 nan 8.240 nan 0.000 0.427 443 Q N 0.158 120.017 119.800 0.098 0.000 2.431 443 Q HA 0.277 4.617 4.340 -0.000 0.000 0.210 443 Q C 0.604 176.664 176.000 0.101 0.000 0.958 443 Q CA 0.139 55.992 55.803 0.084 0.000 0.957 443 Q CB -0.265 28.514 28.738 0.068 0.000 1.007 443 Q HN 0.539 nan 8.270 nan 0.000 0.511 444 M N -0.886 118.804 119.600 0.150 0.000 2.531 444 M HA 0.438 4.918 4.480 -0.000 0.000 0.262 444 M C 0.475 176.862 176.300 0.146 0.000 1.168 444 M CA -0.491 54.924 55.300 0.192 0.000 0.926 444 M CB 0.887 33.686 32.600 0.332 0.000 1.445 444 M HN 0.128 nan 8.290 nan 0.000 0.531 445 G N 0.204 109.072 108.800 0.114 0.000 2.432 445 G HA2 0.483 4.443 3.960 -0.000 0.000 0.331 445 G HA3 0.483 4.443 3.960 -0.000 0.000 0.331 445 G C -0.487 174.201 174.900 -0.353 0.000 1.170 445 G CA -0.570 44.500 45.100 -0.050 0.000 0.943 445 G HN 0.764 nan 8.290 nan 0.000 0.483 446 S N 1.991 117.449 115.700 -0.404 0.000 2.559 446 S HA 0.233 4.702 4.470 -0.000 0.000 0.282 446 S C -1.698 172.553 174.600 -0.581 0.000 1.336 446 S CA -0.545 57.276 58.200 -0.632 0.000 1.037 446 S CB 0.487 63.492 63.200 -0.326 0.000 0.853 446 S HN 0.405 nan 8.310 nan 0.000 0.523 447 P HA 0.201 nan 4.420 nan 0.000 0.286 447 P C 0.452 177.707 177.300 -0.076 0.000 1.278 447 P CA -0.057 62.900 63.100 -0.239 0.000 0.785 447 P CB 0.270 31.898 31.700 -0.120 0.000 1.269 448 H N -1.200 117.834 119.070 -0.060 0.000 2.587 448 H HA 0.180 4.736 4.556 -0.000 0.000 0.312 448 H C 0.389 175.696 175.328 -0.035 0.000 1.314 448 H CA 0.075 56.100 56.048 -0.039 0.000 1.962 448 H CB -0.736 29.020 29.762 -0.010 0.000 1.536 448 H HN 0.307 nan 8.280 nan 0.000 0.619 449 N N 1.055 119.855 118.700 0.166 0.000 2.211 449 N HA -0.063 4.676 4.740 -0.000 0.000 0.283 449 N C -0.784 174.724 175.510 -0.003 0.000 1.393 449 N CA 0.164 53.258 53.050 0.073 0.000 0.954 449 N CB 0.038 38.571 38.487 0.077 0.000 1.349 449 N HN 0.562 nan 8.380 nan 0.000 0.491 450 A N 4.075 126.868 122.820 -0.046 0.000 2.520 450 A HA 0.156 4.476 4.320 -0.000 0.000 0.235 450 A C 0.424 177.990 177.584 -0.030 0.000 1.065 450 A CA -0.139 51.865 52.037 -0.055 0.000 0.764 450 A CB 0.248 19.207 19.000 -0.067 0.000 1.002 450 A HN 0.791 nan 8.150 nan 0.000 0.502 451 I N 1.374 121.925 120.570 -0.031 0.000 2.498 451 I HA 0.366 4.535 4.170 -0.000 0.000 0.301 451 I C 0.801 176.908 176.117 -0.017 0.000 0.984 451 I CA -0.347 60.942 61.300 -0.019 0.000 1.204 451 I CB 1.657 39.646 38.000 -0.018 0.000 1.362 451 I HN 0.737 nan 8.210 nan 0.000 0.471 452 S N 3.690 119.384 115.700 -0.010 0.000 2.562 452 S HA 0.041 4.511 4.470 -0.000 0.000 0.281 452 S C 0.623 175.218 174.600 -0.008 0.000 1.333 452 S CA 0.072 58.267 58.200 -0.008 0.000 1.052 452 S CB 0.600 63.797 63.200 -0.004 0.000 0.884 452 S HN 0.684 nan 8.310 nan 0.000 0.506 453 S N 3.530 119.225 115.700 -0.008 0.000 2.519 453 S HA 0.451 4.920 4.470 -0.000 0.000 0.245 453 S C 0.298 174.895 174.600 -0.004 0.000 1.152 453 S CA -0.399 57.797 58.200 -0.006 0.000 1.175 453 S CB 0.007 63.202 63.200 -0.009 0.000 0.829 453 S HN 0.622 nan 8.310 nan 0.000 0.472 454 V N -0.074 119.838 119.914 -0.002 0.000 3.184 454 V HA 0.095 4.215 4.120 -0.000 0.000 0.214 454 V C 1.231 177.326 176.094 0.001 0.000 1.570 454 V CA 0.575 62.874 62.300 -0.001 0.000 1.160 454 V CB -0.186 31.636 31.823 -0.001 0.000 1.098 454 V HN 0.728 nan 8.190 nan 0.000 0.483 455 S N 0.000 115.700 115.700 0.001 0.000 2.498 455 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 455 S CA 0.000 58.201 58.200 0.002 0.000 1.107 455 S CB 0.000 63.201 63.200 0.002 0.000 0.593 455 S HN 0.000 nan 8.310 nan 0.000 0.517