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 1t9j_1_B DATA FIRST_RESID 303 DATA SEQUENCE TKYNKEFLLY LAGFVDGDGS IIAQIKPNQS YKFKHQLSLT FQVTEKTQRR DATA SEQUENCE WFLDKLVDEI GVGYVRDRGS VSDYILSEIK PLHNFLTQLQ PFLKLKQKQA DATA SEQUENCE NLVLKIIEQL PSAKESPDKF LEVCTWVDQI AALNDSKTRK TTSETVRAVL DATA SEQUENCE D 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 303 T HA 0.000 nan 4.350 nan 0.000 0.228 303 T C 0.000 174.451 174.700 -0.416 0.000 1.109 303 T CA 0.000 61.951 62.100 -0.249 0.000 1.349 303 T CB 0.000 68.689 68.868 -0.299 0.000 0.612 304 K N 3.543 123.732 120.400 -0.351 0.000 2.213 304 K HA 0.472 4.791 4.320 -0.001 0.000 0.270 304 K C -1.200 175.205 176.600 -0.325 0.000 1.002 304 K CA -0.438 55.691 56.287 -0.264 0.000 0.868 304 K CB 0.548 32.989 32.500 -0.097 0.000 1.093 304 K HN 0.644 nan 8.250 nan 0.000 0.454 305 Y N 1.434 121.803 120.300 0.114 0.000 2.352 305 Y HA 0.176 4.726 4.550 -0.001 0.000 0.326 305 Y C 0.935 176.931 175.900 0.160 0.000 1.166 305 Y CA -0.716 57.472 58.100 0.147 0.000 1.182 305 Y CB 0.627 39.287 38.460 0.333 0.000 1.216 305 Y HN 0.594 nan 8.280 nan 0.000 0.474 306 N N 1.646 120.522 118.700 0.293 0.000 2.454 306 N HA -0.049 4.690 4.740 -0.001 0.000 0.254 306 N C 0.965 176.639 175.510 0.274 0.000 1.228 306 N CA 0.127 53.306 53.050 0.216 0.000 0.900 306 N CB 0.779 39.358 38.487 0.153 0.000 1.089 306 N HN 0.728 nan 8.380 nan 0.000 0.449 307 K N 2.104 122.609 120.400 0.174 0.000 2.097 307 K HA -0.124 4.195 4.320 -0.001 0.000 0.206 307 K C 0.930 177.509 176.600 -0.036 0.000 1.049 307 K CA 1.299 57.649 56.287 0.106 0.000 0.933 307 K CB 0.047 32.592 32.500 0.076 0.000 0.717 307 K HN 0.679 nan 8.250 nan 0.000 0.442 308 E N -0.210 120.002 120.200 0.020 0.000 2.150 308 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 308 E C 1.840 178.479 176.600 0.065 0.000 0.985 308 E CA 0.944 57.342 56.400 -0.004 0.000 0.814 308 E CB -0.198 29.520 29.700 0.029 0.000 0.752 308 E HN 0.327 nan 8.360 nan 0.000 0.466 309 F N 1.839 121.794 119.950 0.009 0.000 2.102 309 F HA -0.172 4.355 4.527 -0.001 0.000 0.298 309 F C 1.929 177.774 175.800 0.075 0.000 1.105 309 F CA 1.320 59.345 58.000 0.041 0.000 1.239 309 F CB -0.262 38.772 39.000 0.057 0.000 0.991 309 F HN -0.119 nan 8.300 nan 0.000 0.474 310 L N -0.314 120.865 121.223 -0.073 0.000 2.141 310 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 310 L C 2.512 179.266 176.870 -0.193 0.000 1.094 310 L CA 0.920 55.671 54.840 -0.149 0.000 0.763 310 L CB -0.734 41.449 42.059 0.207 0.000 0.908 310 L HN 0.241 nan 8.230 nan 0.000 0.437 311 L N -1.504 119.493 121.223 -0.377 0.000 2.005 311 L HA -0.264 4.076 4.340 -0.001 0.000 0.207 311 L C 2.637 179.419 176.870 -0.148 0.000 1.072 311 L CA 1.478 56.060 54.840 -0.430 0.000 0.744 311 L CB -0.623 41.158 42.059 -0.462 0.000 0.895 311 L HN 0.186 nan 8.230 nan 0.000 0.433 312 Y N 0.186 120.382 120.300 -0.174 0.000 2.097 312 Y HA -0.315 4.234 4.550 -0.001 0.000 0.282 312 Y C 2.376 178.247 175.900 -0.050 0.000 1.152 312 Y CA 1.706 59.758 58.100 -0.081 0.000 1.136 312 Y CB -0.269 38.157 38.460 -0.057 0.000 0.975 312 Y HN 0.031 nan 8.280 nan 0.000 0.498 313 L N 0.841 122.047 121.223 -0.028 0.000 2.079 313 L HA -0.120 4.219 4.340 -0.001 0.000 0.210 313 L C 2.456 179.325 176.870 -0.003 0.000 1.081 313 L CA 2.068 56.877 54.840 -0.052 0.000 0.752 313 L CB -1.458 40.386 42.059 -0.359 0.000 0.896 313 L HN 0.353 nan 8.230 nan 0.000 0.433 314 A N -0.802 121.991 122.820 -0.045 0.000 1.902 314 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 314 A C 2.341 179.912 177.584 -0.020 0.000 1.181 314 A CA 1.559 53.599 52.037 0.004 0.000 0.623 314 A CB -1.439 17.601 19.000 0.067 0.000 0.818 314 A HN 0.509 nan 8.150 nan 0.000 0.443 315 G N -1.695 107.055 108.800 -0.084 0.000 2.408 315 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.217 315 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.217 315 G C 1.426 176.249 174.900 -0.129 0.000 1.150 315 G CA 1.009 46.040 45.100 -0.115 0.000 0.776 315 G HN 0.431 nan 8.290 nan 0.000 0.542 316 F N 1.197 120.974 119.950 -0.290 0.000 2.134 316 F HA -0.051 4.476 4.527 -0.001 0.000 0.299 316 F C 2.697 178.458 175.800 -0.066 0.000 1.097 316 F CA 1.032 58.907 58.000 -0.210 0.000 1.264 316 F CB -0.172 38.731 39.000 -0.162 0.000 1.001 316 F HN 0.002 nan 8.300 nan 0.000 0.479 317 V N 0.057 119.999 119.914 0.047 0.000 2.343 317 V HA -0.287 3.832 4.120 -0.001 0.000 0.247 317 V C 2.008 178.068 176.094 -0.057 0.000 1.051 317 V CA 2.161 64.496 62.300 0.059 0.000 1.036 317 V CB -0.659 31.333 31.823 0.281 0.000 0.654 317 V HN 0.225 nan 8.190 nan 0.000 0.451 318 D N 0.274 120.637 120.400 -0.061 0.000 2.265 318 D HA -0.096 4.543 4.640 -0.001 0.000 0.208 318 D C 1.965 178.184 176.300 -0.136 0.000 0.977 318 D CA 1.469 55.423 54.000 -0.077 0.000 0.871 318 D CB -0.194 40.569 40.800 -0.062 0.000 0.925 318 D HN 0.507 nan 8.370 nan 0.000 0.485 319 G N 0.081 108.744 108.800 -0.228 0.000 2.557 319 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.213 319 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.213 319 G C 1.099 175.799 174.900 -0.333 0.000 1.221 319 G CA 0.182 45.108 45.100 -0.291 0.000 0.832 319 G HN 0.057 nan 8.290 nan 0.000 0.556 320 D N 0.451 120.532 120.400 -0.531 0.000 2.369 320 D HA 0.220 4.859 4.640 -0.001 0.000 0.211 320 D C 1.284 177.409 176.300 -0.291 0.000 1.077 320 D CA 0.079 53.812 54.000 -0.444 0.000 0.842 320 D CB 0.629 41.036 40.800 -0.654 0.000 0.947 320 D HN 0.263 nan 8.370 nan 0.000 0.509 321 G N -0.467 108.188 108.800 -0.242 0.000 2.522 321 G HA2 0.462 4.421 3.960 -0.001 0.000 0.304 321 G HA3 0.462 4.421 3.960 -0.001 0.000 0.304 321 G C -0.636 174.185 174.900 -0.131 0.000 1.210 321 G CA -0.281 44.718 45.100 -0.169 0.000 0.960 321 G HN 0.024 nan 8.290 nan 0.000 0.497 322 S N -1.180 114.430 115.700 -0.150 0.000 2.566 322 S HA 0.483 4.952 4.470 -0.001 0.000 0.273 322 S C -1.448 173.133 174.600 -0.032 0.000 1.157 322 S CA -0.546 57.605 58.200 -0.082 0.000 0.938 322 S CB 1.001 64.144 63.200 -0.094 0.000 1.087 322 S HN 0.365 nan 8.310 nan 0.000 0.474 323 I N 5.275 125.873 120.570 0.047 0.000 2.328 323 I HA 0.508 4.677 4.170 -0.001 0.000 0.287 323 I C -0.436 175.718 176.117 0.063 0.000 1.012 323 I CA -0.106 61.266 61.300 0.120 0.000 1.195 323 I CB 1.087 39.169 38.000 0.136 0.000 1.350 323 I HN 0.552 nan 8.210 nan 0.000 0.464 324 I N 5.226 125.834 120.570 0.062 0.000 2.530 324 I HA 0.797 4.966 4.170 -0.001 0.000 0.297 324 I C -0.066 176.080 176.117 0.048 0.000 1.011 324 I CA -0.738 60.584 61.300 0.037 0.000 1.107 324 I CB 1.948 39.956 38.000 0.013 0.000 1.285 324 I HN 0.589 nan 8.210 nan 0.000 0.436 325 A N 5.754 128.595 122.820 0.034 0.000 2.356 325 A HA 0.789 5.108 4.320 -0.001 0.000 0.310 325 A C -0.956 176.636 177.584 0.013 0.000 1.075 325 A CA -0.481 51.577 52.037 0.034 0.000 0.746 325 A CB 1.390 20.414 19.000 0.040 0.000 1.221 325 A HN 0.737 nan 8.150 nan 0.000 0.443 326 Q N 1.087 120.893 119.800 0.008 0.000 2.389 326 Q HA 0.561 4.900 4.340 -0.001 0.000 0.277 326 Q C -1.452 174.536 176.000 -0.020 0.000 1.082 326 Q CA -0.509 55.291 55.803 -0.005 0.000 0.810 326 Q CB 2.878 31.618 28.738 0.004 0.000 1.374 326 Q HN 0.721 nan 8.270 nan 0.000 0.422 327 I N 2.250 122.800 120.570 -0.033 0.000 2.330 327 I HA 0.302 4.471 4.170 -0.001 0.000 0.286 327 I C -0.613 175.515 176.117 0.018 0.000 1.025 327 I CA -0.446 60.832 61.300 -0.036 0.000 1.197 327 I CB 0.856 38.788 38.000 -0.113 0.000 1.358 327 I HN 0.254 nan 8.210 nan 0.000 0.467 328 K N 8.156 128.572 120.400 0.027 0.000 2.316 328 K HA 0.374 4.694 4.320 -0.001 0.000 0.267 328 K C -2.470 174.163 176.600 0.054 0.000 1.025 328 K CA -1.756 54.548 56.287 0.028 0.000 0.896 328 K CB 1.103 33.592 32.500 -0.019 0.000 1.124 328 K HN 0.248 nan 8.250 nan 0.000 0.451 329 P HA -0.088 nan 4.420 nan 0.000 0.263 329 P C -0.893 176.391 177.300 -0.027 0.000 1.195 329 P CA 0.219 63.363 63.100 0.073 0.000 0.762 329 P CB 0.474 32.239 31.700 0.108 0.000 0.799 330 N N 3.026 121.674 118.700 -0.087 0.000 2.648 330 N HA 0.010 4.749 4.740 -0.001 0.000 0.272 330 N C 0.842 176.398 175.510 0.075 0.000 1.118 330 N CA -0.278 52.786 53.050 0.023 0.000 0.973 330 N CB 1.242 39.766 38.487 0.061 0.000 1.565 330 N HN 0.106 nan 8.380 nan 0.000 0.542 331 Q N 0.745 120.575 119.800 0.051 0.000 2.135 331 Q HA -0.086 4.253 4.340 -0.001 0.000 0.204 331 Q C 1.492 177.522 176.000 0.050 0.000 0.981 331 Q CA 1.737 57.556 55.803 0.027 0.000 0.856 331 Q CB -0.254 28.487 28.738 0.006 0.000 0.902 331 Q HN 0.775 nan 8.270 nan 0.000 0.425 332 S N -0.760 114.989 115.700 0.081 0.000 2.595 332 S HA -0.079 4.391 4.470 -0.001 0.000 0.235 332 S C 0.310 174.836 174.600 -0.123 0.000 0.974 332 S CA 0.056 58.235 58.200 -0.035 0.000 0.942 332 S CB -0.302 62.841 63.200 -0.094 0.000 0.766 332 S HN 0.135 nan 8.310 nan 0.000 0.536 333 Y N 1.762 122.014 120.300 -0.080 0.000 2.352 333 Y HA 0.454 5.003 4.550 -0.001 0.000 0.326 333 Y C 1.467 177.256 175.900 -0.185 0.000 1.166 333 Y CA -1.560 56.477 58.100 -0.104 0.000 1.182 333 Y CB 0.872 39.305 38.460 -0.046 0.000 1.216 333 Y HN -0.122 nan 8.280 nan 0.000 0.474 334 K N 1.434 121.732 120.400 -0.171 0.000 2.001 334 K HA -0.180 4.140 4.320 -0.001 0.000 0.214 334 K C 0.603 176.971 176.600 -0.388 0.000 1.050 334 K CA 1.929 57.979 56.287 -0.396 0.000 0.934 334 K CB -0.258 31.805 32.500 -0.727 0.000 0.718 334 K HN 0.617 nan 8.250 nan 0.000 0.443 335 F N 1.881 121.703 119.950 -0.213 0.000 2.695 335 F HA 0.144 4.670 4.527 -0.001 0.000 0.301 335 F C 0.517 176.234 175.800 -0.139 0.000 1.182 335 F CA 0.134 57.965 58.000 -0.283 0.000 1.412 335 F CB 0.045 38.554 39.000 -0.819 0.000 1.056 335 F HN 0.075 nan 8.300 nan 0.000 0.522 336 K N -0.738 119.641 120.400 -0.035 0.000 3.274 336 K HA -0.275 4.044 4.320 -0.001 0.000 0.305 336 K C -0.844 175.407 176.600 -0.581 0.000 1.225 336 K CA 0.972 57.109 56.287 -0.249 0.000 0.904 336 K CB -2.476 29.827 32.500 -0.327 0.000 1.227 336 K HN 0.516 nan 8.250 nan 0.000 0.453 337 H N -0.999 118.121 119.070 0.083 0.000 2.996 337 H HA 0.399 4.954 4.556 -0.001 0.000 0.368 337 H C -0.392 174.802 175.328 -0.223 0.000 1.185 337 H CA -0.759 55.290 56.048 0.001 0.000 1.160 337 H CB 1.609 31.490 29.762 0.198 0.000 1.820 337 H HN 0.119 nan 8.280 nan 0.000 0.547 338 Q N 2.285 121.840 119.800 -0.408 0.000 2.245 338 Q HA 0.420 4.759 4.340 -0.001 0.000 0.256 338 Q C -1.168 174.787 176.000 -0.075 0.000 0.942 338 Q CA -0.865 54.583 55.803 -0.591 0.000 0.896 338 Q CB 1.086 29.359 28.738 -0.775 0.000 1.272 338 Q HN 0.618 nan 8.270 nan 0.000 0.442 339 L N 3.086 124.344 121.223 0.059 0.000 2.259 339 L HA 0.307 4.646 4.340 -0.001 0.000 0.288 339 L C -0.238 176.668 176.870 0.060 0.000 1.051 339 L CA -0.287 54.583 54.840 0.050 0.000 0.824 339 L CB 1.422 43.522 42.059 0.068 0.000 1.206 339 L HN 0.543 nan 8.230 nan 0.000 0.429 340 S N 4.987 120.709 115.700 0.037 0.000 2.451 340 S HA 0.729 5.198 4.470 -0.001 0.000 0.301 340 S C -0.640 173.996 174.600 0.060 0.000 1.116 340 S CA -0.562 57.671 58.200 0.055 0.000 1.093 340 S CB 0.703 63.927 63.200 0.040 0.000 1.017 340 S HN 0.436 nan 8.310 nan 0.000 0.482 341 L N 4.050 125.323 121.223 0.083 0.000 2.365 341 L HA 0.641 4.981 4.340 -0.001 0.000 0.273 341 L C -0.508 176.421 176.870 0.099 0.000 1.000 341 L CA -0.564 54.331 54.840 0.092 0.000 0.819 341 L CB 2.467 44.594 42.059 0.114 0.000 1.284 341 L HN 0.600 nan 8.230 nan 0.000 0.418 342 T N 1.726 116.339 114.554 0.097 0.000 2.952 342 T HA 0.413 4.762 4.350 -0.001 0.000 0.305 342 T C -1.170 173.617 174.700 0.144 0.000 1.064 342 T CA -0.460 61.696 62.100 0.092 0.000 1.008 342 T CB 1.805 70.685 68.868 0.021 0.000 1.078 342 T HN 0.287 nan 8.240 nan 0.000 0.459 343 F N 4.246 124.219 119.950 0.039 0.000 2.427 343 F HA 0.655 5.181 4.527 -0.001 0.000 0.346 343 F C -0.105 175.720 175.800 0.042 0.000 1.120 343 F CA -0.542 57.512 58.000 0.089 0.000 1.033 343 F CB 1.038 40.151 39.000 0.188 0.000 1.126 343 F HN 0.666 nan 8.300 nan 0.000 0.462 344 Q N 4.194 123.532 119.800 -0.769 0.000 2.456 344 Q HA 0.792 5.131 4.340 -0.001 0.000 0.284 344 Q C -2.369 173.274 176.000 -0.595 0.000 1.061 344 Q CA -1.186 54.253 55.803 -0.606 0.000 0.799 344 Q CB 2.594 31.153 28.738 -0.299 0.000 1.445 344 Q HN 0.477 nan 8.270 nan 0.000 0.411 345 V N 1.390 121.146 119.914 -0.263 0.000 2.623 345 V HA 0.489 4.608 4.120 -0.001 0.000 0.304 345 V C -0.780 175.314 176.094 -0.000 0.000 1.054 345 V CA -0.496 61.753 62.300 -0.086 0.000 0.882 345 V CB 2.037 33.941 31.823 0.135 0.000 1.002 345 V HN 0.945 nan 8.190 nan 0.000 0.424 346 T N 4.112 118.646 114.554 -0.034 0.000 2.829 346 T HA 0.730 5.080 4.350 -0.001 0.000 0.282 346 T C -0.642 174.064 174.700 0.010 0.000 0.990 346 T CA -0.445 61.643 62.100 -0.019 0.000 1.028 346 T CB 1.778 70.613 68.868 -0.055 0.000 0.951 346 T HN 0.740 nan 8.240 nan 0.000 0.460 347 E N 1.254 121.470 120.200 0.026 0.000 2.372 347 E HA 0.318 4.667 4.350 -0.001 0.000 0.279 347 E C -1.028 175.579 176.600 0.011 0.000 0.946 347 E CA -0.804 55.609 56.400 0.023 0.000 0.769 347 E CB 1.469 31.202 29.700 0.055 0.000 1.230 347 E HN 0.481 nan 8.360 nan 0.000 0.442 348 K N 1.378 121.781 120.400 0.004 0.000 2.524 348 K HA 0.001 4.320 4.320 -0.001 0.000 0.279 348 K C 0.363 176.981 176.600 0.029 0.000 0.993 348 K CA 0.824 57.119 56.287 0.015 0.000 1.030 348 K CB 0.399 32.909 32.500 0.016 0.000 0.891 348 K HN 0.609 nan 8.250 nan 0.000 0.488 349 T N 3.443 118.020 114.554 0.038 0.000 2.822 349 T HA -0.242 4.107 4.350 -0.001 0.000 0.270 349 T C 1.589 176.338 174.700 0.081 0.000 1.064 349 T CA 1.881 64.014 62.100 0.055 0.000 1.131 349 T CB -0.164 68.735 68.868 0.052 0.000 0.858 349 T HN 0.796 nan 8.240 nan 0.000 0.483 350 Q N 0.921 120.772 119.800 0.084 0.000 2.291 350 Q HA -0.064 4.276 4.340 -0.001 0.000 0.206 350 Q C 1.716 177.834 176.000 0.197 0.000 0.976 350 Q CA 1.196 57.074 55.803 0.125 0.000 0.875 350 Q CB -0.206 28.595 28.738 0.106 0.000 0.927 350 Q HN 0.346 nan 8.270 nan 0.000 0.450 351 R N 0.407 120.975 120.500 0.113 0.000 2.552 351 R HA 0.191 4.530 4.340 -0.001 0.000 0.314 351 R C 1.487 177.689 176.300 -0.164 0.000 1.041 351 R CA -0.115 55.986 56.100 0.002 0.000 1.076 351 R CB 0.216 30.458 30.300 -0.098 0.000 1.290 351 R HN 0.254 nan 8.270 nan 0.000 0.563 352 R N 1.297 121.820 120.500 0.038 0.000 2.159 352 R HA -0.156 4.183 4.340 -0.001 0.000 0.237 352 R C 1.834 178.165 176.300 0.052 0.000 1.131 352 R CA 1.843 57.972 56.100 0.050 0.000 0.982 352 R CB -0.209 30.155 30.300 0.107 0.000 0.868 352 R HN 0.467 nan 8.270 nan 0.000 0.453 353 W N -0.147 121.221 121.300 0.113 0.000 2.342 353 W HA -0.238 4.422 4.660 0.001 0.000 0.297 353 W C 1.481 178.070 176.519 0.116 0.000 1.213 353 W CA 0.503 57.905 57.345 0.095 0.000 1.251 353 W CB -1.273 28.234 29.460 0.078 0.000 1.136 353 W HN 0.083 nan 8.180 nan 0.000 0.526 354 F N 2.097 121.374 119.950 -1.121 0.000 2.134 354 F HA -0.133 4.393 4.527 -0.002 0.000 0.299 354 F C 2.448 178.002 175.800 -0.410 0.000 1.097 354 F CA 2.222 59.600 58.000 -1.037 0.000 1.264 354 F CB -0.547 37.647 39.000 -1.344 0.000 1.001 354 F HN -0.260 nan 8.300 nan 0.000 0.479 355 L N -0.250 120.918 121.223 -0.092 0.000 2.093 355 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 355 L C 2.104 178.961 176.870 -0.021 0.000 1.085 355 L CA 1.205 56.033 54.840 -0.021 0.000 0.755 355 L CB -0.895 41.228 42.059 0.107 0.000 0.904 355 L HN 0.077 nan 8.230 nan 0.000 0.435 356 D N 0.415 120.829 120.400 0.024 0.000 2.144 356 D HA -0.207 4.432 4.640 -0.001 0.000 0.199 356 D C 2.096 178.403 176.300 0.012 0.000 0.984 356 D CA 1.212 55.252 54.000 0.067 0.000 0.834 356 D CB -0.004 40.863 40.800 0.111 0.000 0.955 356 D HN 0.243 nan 8.370 nan 0.000 0.465 357 K N 0.626 120.999 120.400 -0.045 0.000 2.097 357 K HA -0.068 4.251 4.320 -0.001 0.000 0.206 357 K C 2.258 178.746 176.600 -0.187 0.000 1.049 357 K CA 0.564 56.797 56.287 -0.090 0.000 0.933 357 K CB -0.138 32.307 32.500 -0.092 0.000 0.717 357 K HN 0.069 nan 8.250 nan 0.000 0.442 358 L N 0.343 121.377 121.223 -0.315 0.000 2.083 358 L HA -0.174 4.166 4.340 -0.001 0.000 0.209 358 L C 2.205 178.911 176.870 -0.273 0.000 1.083 358 L CA 0.793 55.403 54.840 -0.384 0.000 0.752 358 L CB -0.207 41.465 42.059 -0.645 0.000 0.899 358 L HN 0.084 nan 8.230 nan 0.000 0.433 359 V N 0.031 119.897 119.914 -0.080 0.000 2.332 359 V HA -0.355 3.765 4.120 -0.001 0.000 0.248 359 V C 2.156 178.280 176.094 0.049 0.000 1.055 359 V CA 2.285 64.661 62.300 0.126 0.000 1.038 359 V CB -0.467 31.472 31.823 0.193 0.000 0.651 359 V HN 0.529 nan 8.190 nan 0.000 0.450 360 D N -0.359 120.039 120.400 -0.002 0.000 2.149 360 D HA -0.153 4.487 4.640 -0.001 0.000 0.201 360 D C 2.148 178.414 176.300 -0.056 0.000 0.972 360 D CA 1.384 55.376 54.000 -0.014 0.000 0.835 360 D CB -0.011 40.778 40.800 -0.018 0.000 0.966 360 D HN 0.556 nan 8.370 nan 0.000 0.476 361 E N -0.463 119.664 120.200 -0.123 0.000 2.076 361 E HA -0.025 4.325 4.350 -0.001 0.000 0.190 361 E C 2.228 178.725 176.600 -0.172 0.000 0.979 361 E CA 0.560 56.813 56.400 -0.245 0.000 0.807 361 E CB 0.119 29.596 29.700 -0.372 0.000 0.761 361 E HN 0.400 nan 8.360 nan 0.000 0.454 362 I N -0.312 120.207 120.570 -0.084 0.000 2.500 362 I HA -0.027 4.142 4.170 -0.001 0.000 0.252 362 I C 1.682 177.907 176.117 0.181 0.000 1.142 362 I CA 0.789 62.089 61.300 -0.001 0.000 1.451 362 I CB -0.063 37.788 38.000 -0.248 0.000 1.093 362 I HN 0.303 nan 8.210 nan 0.000 0.430 363 G N 1.408 110.267 108.800 0.098 0.000 2.179 363 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.260 363 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.260 363 G C 0.300 175.272 174.900 0.120 0.000 0.977 363 G CA 0.280 45.443 45.100 0.104 0.000 0.641 363 G HN 0.439 nan 8.290 nan 0.000 0.533 364 V N -4.261 115.743 119.914 0.150 0.000 3.226 364 V HA 1.024 5.144 4.120 -0.001 0.000 0.304 364 V C 0.880 177.096 176.094 0.203 0.000 1.336 364 V CA 0.049 62.442 62.300 0.155 0.000 1.066 364 V CB 1.203 33.112 31.823 0.143 0.000 1.087 364 V HN 2.270 nan 8.190 nan 0.000 0.451 365 G N 0.256 109.154 108.800 0.163 0.000 2.728 365 G HA2 0.323 4.283 3.960 -0.001 0.000 0.294 365 G HA3 0.323 4.283 3.960 -0.001 0.000 0.294 365 G C -1.234 173.742 174.900 0.127 0.000 1.342 365 G CA 0.618 45.736 45.100 0.030 0.000 0.866 365 G HN 2.669 nan 8.290 nan 0.000 0.534 366 Y N -4.295 115.884 120.300 -0.201 0.000 2.764 366 Y HA 0.760 5.309 4.550 -0.001 0.000 0.331 366 Y C -0.476 175.362 175.900 -0.103 0.000 1.280 366 Y CA -1.280 56.780 58.100 -0.068 0.000 1.065 366 Y CB 0.708 39.143 38.460 -0.042 0.000 1.319 366 Y HN 0.965 nan 8.280 nan 0.000 0.453 367 V N 2.334 122.319 119.914 0.117 0.000 2.495 367 V HA 0.735 4.854 4.120 -0.001 0.000 0.298 367 V C -0.545 175.639 176.094 0.150 0.000 1.031 367 V CA -0.698 61.634 62.300 0.053 0.000 0.871 367 V CB 1.346 33.238 31.823 0.115 0.000 0.988 367 V HN 0.880 nan 8.190 nan 0.000 0.432 368 R N 1.867 122.410 120.500 0.072 0.000 2.832 368 R HA 0.798 5.138 4.340 -0.001 0.000 0.271 368 R C -1.293 175.046 176.300 0.066 0.000 0.996 368 R CA -0.722 55.449 56.100 0.120 0.000 0.977 368 R CB 1.226 31.616 30.300 0.150 0.000 1.168 368 R HN 0.548 nan 8.270 nan 0.000 0.482 369 D N -0.447 119.992 120.400 0.066 0.000 2.185 369 D HA 0.431 5.070 4.640 -0.001 0.000 0.247 369 D C -0.550 175.773 176.300 0.038 0.000 1.027 369 D CA -0.722 53.307 54.000 0.049 0.000 0.861 369 D CB 1.073 41.903 40.800 0.050 0.000 1.202 369 D HN 0.685 nan 8.370 nan 0.000 0.453 370 R N 2.009 122.526 120.500 0.029 0.000 2.583 370 R HA 0.548 4.887 4.340 -0.001 0.000 0.329 370 R C 0.685 176.996 176.300 0.019 0.000 1.166 370 R CA -0.524 55.589 56.100 0.022 0.000 1.264 370 R CB 0.260 30.569 30.300 0.015 0.000 1.324 370 R HN 0.587 nan 8.270 nan 0.000 0.684 371 G N 1.322 110.135 108.800 0.023 0.000 2.947 371 G HA2 -0.425 3.534 3.960 -0.001 0.000 0.251 371 G HA3 -0.425 3.534 3.960 -0.001 0.000 0.251 371 G C 0.893 175.806 174.900 0.022 0.000 1.481 371 G CA 0.236 45.349 45.100 0.021 0.000 1.006 371 G HN 0.542 nan 8.290 nan 0.000 0.561 372 S N 0.310 116.020 115.700 0.018 0.000 2.489 372 S HA 0.400 4.869 4.470 -0.001 0.000 0.228 372 S C 1.123 175.734 174.600 0.019 0.000 0.995 372 S CA 1.795 60.006 58.200 0.019 0.000 0.934 372 S CB -0.313 62.895 63.200 0.013 0.000 0.771 372 S HN 2.210 nan 8.310 nan 0.000 0.522 373 V N -2.522 117.402 119.914 0.016 0.000 3.102 373 V HA 0.897 5.017 4.120 -0.001 0.000 0.312 373 V C -0.690 175.416 176.094 0.019 0.000 1.135 373 V CA -0.815 61.494 62.300 0.015 0.000 1.022 373 V CB 1.861 33.685 31.823 0.002 0.000 1.056 373 V HN 0.150 nan 8.190 nan 0.000 0.436 374 S N 1.002 116.716 115.700 0.022 0.000 2.671 374 S HA 0.785 5.254 4.470 -0.001 0.000 0.299 374 S C -1.504 173.106 174.600 0.017 0.000 1.116 374 S CA -0.652 57.565 58.200 0.027 0.000 0.912 374 S CB 1.777 65.004 63.200 0.045 0.000 1.130 374 S HN 1.007 nan 8.310 nan 0.000 0.501 375 D N 0.297 120.699 120.400 0.003 0.000 2.879 375 D HA 0.346 4.985 4.640 -0.001 0.000 0.236 375 D C -1.584 174.685 176.300 -0.051 0.000 1.171 375 D CA -0.469 53.514 54.000 -0.028 0.000 0.868 375 D CB 1.127 41.876 40.800 -0.085 0.000 1.598 375 D HN 0.466 nan 8.370 nan 0.000 0.497 376 Y N 2.846 123.073 120.300 -0.122 0.000 2.316 376 Y HA 0.488 5.037 4.550 -0.001 0.000 0.331 376 Y C -1.192 174.546 175.900 -0.269 0.000 1.083 376 Y CA -0.328 57.675 58.100 -0.161 0.000 1.206 376 Y CB 0.493 38.900 38.460 -0.089 0.000 1.195 376 Y HN 0.239 nan 8.280 nan 0.000 0.497 377 I N 8.006 127.832 120.570 -1.240 0.000 2.498 377 I HA 0.323 4.492 4.170 -0.001 0.000 0.290 377 I C -1.464 174.049 176.117 -1.006 0.000 1.032 377 I CA -0.937 59.761 61.300 -1.004 0.000 1.073 377 I CB 1.499 38.916 38.000 -0.972 0.000 1.251 377 I HN 0.589 nan 8.210 nan 0.000 0.426 378 L N 5.466 126.429 121.223 -0.434 0.000 2.446 378 L HA 0.487 4.826 4.340 -0.001 0.000 0.268 378 L C 0.060 176.958 176.870 0.046 0.000 0.975 378 L CA 0.554 55.321 54.840 -0.122 0.000 0.848 378 L CB 1.786 43.923 42.059 0.131 0.000 1.225 378 L HN 0.569 nan 8.230 nan 0.000 0.410 379 S N 1.786 117.525 115.700 0.065 0.000 2.604 379 S HA 0.263 4.732 4.470 -0.001 0.000 0.235 379 S C 0.090 174.766 174.600 0.127 0.000 1.043 379 S CA -0.291 57.973 58.200 0.107 0.000 0.997 379 S CB 0.248 63.510 63.200 0.104 0.000 0.956 379 S HN 0.668 nan 8.310 nan 0.000 0.535 380 E N 2.284 122.562 120.200 0.129 0.000 2.406 380 E HA 0.050 4.399 4.350 -0.001 0.000 0.258 380 E C 1.249 177.933 176.600 0.139 0.000 1.043 380 E CA -0.131 56.345 56.400 0.126 0.000 0.929 380 E CB 0.412 30.184 29.700 0.120 0.000 0.969 380 E HN 0.484 nan 8.360 nan 0.000 0.462 381 I N 1.377 122.028 120.570 0.135 0.000 2.208 381 I HA -0.311 3.858 4.170 -0.001 0.000 0.245 381 I C 2.132 178.350 176.117 0.168 0.000 1.097 381 I CA 1.295 62.686 61.300 0.151 0.000 1.363 381 I CB -0.214 37.868 38.000 0.136 0.000 1.051 381 I HN 0.246 nan 8.210 nan 0.000 0.413 382 K N 1.760 122.242 120.400 0.136 0.000 2.001 382 K HA 0.013 4.332 4.320 -0.001 0.000 0.208 382 K C -0.392 176.315 176.600 0.179 0.000 1.048 382 K CA 1.517 57.884 56.287 0.133 0.000 0.932 382 K CB -1.348 31.203 32.500 0.085 0.000 0.715 382 K HN 0.278 nan 8.250 nan 0.000 0.437 383 P HA -0.118 nan 4.420 nan 0.000 0.218 383 P C 1.145 178.593 177.300 0.246 0.000 1.149 383 P CA 0.783 63.999 63.100 0.194 0.000 0.817 383 P CB 0.044 31.842 31.700 0.163 0.000 0.785 384 L N -0.936 120.423 121.223 0.226 0.000 2.046 384 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 384 L C 2.422 179.433 176.870 0.236 0.000 1.077 384 L CA 1.967 56.954 54.840 0.244 0.000 0.747 384 L CB -1.474 40.712 42.059 0.211 0.000 0.896 384 L HN 0.055 nan 8.230 nan 0.000 0.432 385 H N -0.463 118.692 119.070 0.142 0.000 2.321 385 H HA -0.196 4.359 4.556 -0.001 0.000 0.300 385 H C 2.075 177.463 175.328 0.101 0.000 1.087 385 H CA 2.021 58.129 56.048 0.101 0.000 1.319 385 H CB -0.080 29.732 29.762 0.082 0.000 1.379 385 H HN 0.515 nan 8.280 nan 0.000 0.501 386 N N 0.064 118.949 118.700 0.308 0.000 2.104 386 N HA -0.189 4.550 4.740 -0.001 0.000 0.190 386 N C 1.998 177.654 175.510 0.244 0.000 1.024 386 N CA 1.503 54.707 53.050 0.257 0.000 0.853 386 N CB -0.670 37.961 38.487 0.240 0.000 1.008 386 N HN 0.246 nan 8.380 nan 0.000 0.424 387 F N 1.012 121.045 119.950 0.138 0.000 2.051 387 F HA -0.012 4.515 4.527 -0.001 0.000 0.296 387 F C 1.887 177.645 175.800 -0.069 0.000 1.122 387 F CA 1.374 59.422 58.000 0.080 0.000 1.201 387 F CB -0.619 38.349 39.000 -0.054 0.000 0.978 387 F HN 0.074 nan 8.300 nan 0.000 0.472 388 L N -0.433 120.609 121.223 -0.302 0.000 2.131 388 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 388 L C 2.280 178.932 176.870 -0.363 0.000 1.092 388 L CA 1.605 56.177 54.840 -0.447 0.000 0.759 388 L CB -1.158 40.768 42.059 -0.222 0.000 0.903 388 L HN 0.204 nan 8.230 nan 0.000 0.435 389 T N -0.840 113.551 114.554 -0.271 0.000 2.746 389 T HA -0.223 4.127 4.350 -0.001 0.000 0.267 389 T C 1.865 176.448 174.700 -0.195 0.000 1.039 389 T CA 1.331 63.298 62.100 -0.222 0.000 1.142 389 T CB -0.108 68.677 68.868 -0.138 0.000 0.866 389 T HN 0.430 nan 8.240 nan 0.000 0.444 390 Q N -0.261 119.445 119.800 -0.156 0.000 2.331 390 Q HA 0.167 4.506 4.340 -0.001 0.000 0.203 390 Q C 2.107 177.980 176.000 -0.211 0.000 0.944 390 Q CA 0.495 56.237 55.803 -0.101 0.000 0.892 390 Q CB -0.059 28.752 28.738 0.121 0.000 0.983 390 Q HN 0.324 nan 8.270 nan 0.000 0.482 391 L N 0.895 121.873 121.223 -0.409 0.000 2.202 391 L HA -0.128 4.212 4.340 -0.001 0.000 0.205 391 L C 2.276 178.958 176.870 -0.314 0.000 1.083 391 L CA 1.449 56.045 54.840 -0.405 0.000 0.790 391 L CB -0.202 41.374 42.059 -0.805 0.000 0.942 391 L HN 0.109 nan 8.230 nan 0.000 0.452 392 Q N 0.053 119.653 119.800 -0.333 0.000 2.197 392 Q HA -0.154 4.185 4.340 -0.001 0.000 0.207 392 Q C -0.775 175.047 176.000 -0.296 0.000 0.984 392 Q CA 2.074 57.719 55.803 -0.262 0.000 0.869 392 Q CB -2.452 26.148 28.738 -0.229 0.000 0.906 392 Q HN 0.302 nan 8.270 nan 0.000 0.426 393 P HA -0.102 nan 4.420 nan 0.000 0.219 393 P C 0.168 177.168 177.300 -0.500 0.000 1.146 393 P CA 1.075 63.836 63.100 -0.566 0.000 0.808 393 P CB -0.080 31.103 31.700 -0.861 0.000 0.779 394 F N -2.197 117.701 119.950 -0.087 0.000 2.749 394 F HA 0.187 4.714 4.527 -0.001 0.000 0.300 394 F C 1.182 176.936 175.800 -0.076 0.000 1.103 394 F CA -0.503 57.453 58.000 -0.074 0.000 1.342 394 F CB -0.913 38.042 39.000 -0.074 0.000 1.098 394 F HN -0.215 nan 8.300 nan 0.000 0.586 395 L N 0.842 122.082 121.223 0.029 0.000 2.439 395 L HA 0.147 4.487 4.340 -0.001 0.000 0.269 395 L C 1.217 178.082 176.870 -0.008 0.000 1.179 395 L CA 0.210 55.050 54.840 0.001 0.000 0.828 395 L CB 1.015 43.051 42.059 -0.038 0.000 1.106 395 L HN 0.083 nan 8.230 nan 0.000 0.467 396 K N 1.843 122.237 120.400 -0.010 0.000 2.462 396 K HA 0.237 4.556 4.320 -0.001 0.000 0.201 396 K C 1.367 177.952 176.600 -0.025 0.000 1.268 396 K CA 0.184 56.462 56.287 -0.016 0.000 0.933 396 K CB 0.557 33.050 32.500 -0.011 0.000 1.162 396 K HN 0.494 nan 8.250 nan 0.000 0.527 397 L N 0.328 121.535 121.223 -0.027 0.000 2.470 397 L HA 0.149 4.488 4.340 -0.001 0.000 0.219 397 L C 1.017 177.871 176.870 -0.027 0.000 1.071 397 L CA 0.625 55.447 54.840 -0.030 0.000 0.850 397 L CB 0.211 42.248 42.059 -0.037 0.000 1.040 397 L HN -0.056 nan 8.230 nan 0.000 0.475 398 K N -0.360 120.028 120.400 -0.021 0.000 2.478 398 K HA 0.105 4.424 4.320 -0.001 0.000 0.205 398 K C 1.344 177.930 176.600 -0.023 0.000 1.033 398 K CA -0.141 56.138 56.287 -0.013 0.000 1.091 398 K CB 0.734 33.240 32.500 0.010 0.000 0.844 398 K HN 0.087 nan 8.250 nan 0.000 0.507 399 Q N 1.726 121.502 119.800 -0.039 0.000 2.124 399 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 399 Q C 1.300 177.260 176.000 -0.067 0.000 0.977 399 Q CA 1.553 57.319 55.803 -0.062 0.000 0.850 399 Q CB 0.270 28.967 28.738 -0.070 0.000 0.901 399 Q HN 0.204 nan 8.270 nan 0.000 0.429 400 K N -0.064 120.302 120.400 -0.056 0.000 2.026 400 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 400 K C 2.172 178.739 176.600 -0.056 0.000 1.048 400 K CA 1.642 57.892 56.287 -0.062 0.000 0.929 400 K CB -0.041 32.428 32.500 -0.052 0.000 0.713 400 K HN 0.185 nan 8.250 nan 0.000 0.439 401 Q N 0.483 120.263 119.800 -0.034 0.000 2.096 401 Q HA -0.152 4.187 4.340 -0.001 0.000 0.204 401 Q C 2.085 178.075 176.000 -0.016 0.000 0.982 401 Q CA 1.933 57.727 55.803 -0.015 0.000 0.850 401 Q CB -0.343 28.398 28.738 0.006 0.000 0.901 401 Q HN 0.371 nan 8.270 nan 0.000 0.422 402 A N 0.974 123.779 122.820 -0.026 0.000 1.902 402 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 402 A C 1.821 179.355 177.584 -0.083 0.000 1.181 402 A CA 1.668 53.678 52.037 -0.045 0.000 0.623 402 A CB -0.543 18.411 19.000 -0.076 0.000 0.818 402 A HN 0.318 nan 8.150 nan 0.000 0.443 403 N N -0.098 118.542 118.700 -0.101 0.000 2.309 403 N HA -0.036 4.704 4.740 -0.001 0.000 0.182 403 N C 1.635 177.065 175.510 -0.133 0.000 1.018 403 N CA 1.006 53.980 53.050 -0.126 0.000 0.876 403 N CB -0.332 38.077 38.487 -0.131 0.000 0.972 403 N HN 0.504 nan 8.380 nan 0.000 0.434 404 L N 0.245 121.400 121.223 -0.113 0.000 2.109 404 L HA -0.061 4.278 4.340 -0.001 0.000 0.207 404 L C 2.201 179.045 176.870 -0.042 0.000 1.086 404 L CA 0.541 55.308 54.840 -0.122 0.000 0.760 404 L CB -0.276 41.737 42.059 -0.076 0.000 0.910 404 L HN -0.070 nan 8.230 nan 0.000 0.437 405 V N 0.188 120.097 119.914 -0.007 0.000 2.343 405 V HA -0.292 3.827 4.120 -0.001 0.000 0.247 405 V C 2.398 178.516 176.094 0.040 0.000 1.051 405 V CA 1.601 63.926 62.300 0.042 0.000 1.036 405 V CB -0.359 31.497 31.823 0.055 0.000 0.654 405 V HN 0.339 nan 8.190 nan 0.000 0.451 406 L N -0.178 121.026 121.223 -0.031 0.000 2.042 406 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 406 L C 2.593 179.495 176.870 0.053 0.000 1.076 406 L CA 2.087 56.897 54.840 -0.051 0.000 0.749 406 L CB -0.631 41.314 42.059 -0.190 0.000 0.893 406 L HN 0.318 nan 8.230 nan 0.000 0.432 407 K N 0.778 121.160 120.400 -0.030 0.000 2.057 407 K HA -0.181 4.139 4.320 -0.001 0.000 0.207 407 K C 2.093 178.764 176.600 0.120 0.000 1.049 407 K CA 1.383 57.628 56.287 -0.071 0.000 0.931 407 K CB -0.079 32.197 32.500 -0.374 0.000 0.714 407 K HN 0.205 nan 8.250 nan 0.000 0.440 408 I N 0.929 121.617 120.570 0.197 0.000 2.179 408 I HA -0.302 3.867 4.170 -0.001 0.000 0.242 408 I C 2.291 178.554 176.117 0.244 0.000 1.088 408 I CA 1.231 62.732 61.300 0.334 0.000 1.357 408 I CB -0.237 37.917 38.000 0.257 0.000 1.051 408 I HN 0.199 nan 8.210 nan 0.000 0.409 409 I N 0.716 121.409 120.570 0.205 0.000 2.163 409 I HA -0.317 3.852 4.170 -0.001 0.000 0.243 409 I C 2.455 178.679 176.117 0.178 0.000 1.085 409 I CA 1.661 63.083 61.300 0.203 0.000 1.347 409 I CB -0.399 37.763 38.000 0.269 0.000 1.044 409 I HN 0.268 nan 8.210 nan 0.000 0.408 410 E N 0.126 120.440 120.200 0.189 0.000 2.110 410 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 410 E C 1.853 178.540 176.600 0.145 0.000 0.988 410 E CA 0.862 57.342 56.400 0.132 0.000 0.804 410 E CB -0.027 29.754 29.700 0.135 0.000 0.745 410 E HN 0.458 nan 8.360 nan 0.000 0.458 411 Q N 0.077 120.004 119.800 0.211 0.000 2.360 411 Q HA 0.103 4.443 4.340 -0.001 0.000 0.202 411 Q C 2.035 178.137 176.000 0.170 0.000 0.915 411 Q CA 0.091 56.027 55.803 0.220 0.000 0.943 411 Q CB 0.282 29.244 28.738 0.372 0.000 1.064 411 Q HN 0.372 nan 8.270 nan 0.000 0.511 412 L N 0.875 122.196 121.223 0.163 0.000 2.013 412 L HA -0.206 4.134 4.340 -0.001 0.000 0.212 412 L C -0.601 176.361 176.870 0.155 0.000 1.073 412 L CA 1.672 56.608 54.840 0.159 0.000 0.753 412 L CB -1.452 40.700 42.059 0.155 0.000 0.890 412 L HN 0.149 nan 8.230 nan 0.000 0.432 413 P HA -0.193 nan 4.420 nan 0.000 0.214 413 P C 1.830 179.199 177.300 0.116 0.000 1.163 413 P CA 2.105 65.269 63.100 0.107 0.000 0.889 413 P CB -0.050 31.698 31.700 0.080 0.000 0.790 414 S N -0.923 114.844 115.700 0.112 0.000 2.428 414 S HA -0.018 4.452 4.470 -0.001 0.000 0.230 414 S C 2.058 176.736 174.600 0.131 0.000 1.014 414 S CA 0.925 59.188 58.200 0.106 0.000 0.957 414 S CB -1.317 61.937 63.200 0.089 0.000 0.784 414 S HN 0.097 nan 8.310 nan 0.000 0.499 415 A N 1.684 124.596 122.820 0.154 0.000 2.015 415 A HA 0.061 4.380 4.320 -0.001 0.000 0.219 415 A C 2.184 179.994 177.584 0.378 0.000 1.163 415 A CA 1.516 53.682 52.037 0.214 0.000 0.646 415 A CB -0.529 18.585 19.000 0.190 0.000 0.806 415 A HN 0.447 nan 8.150 nan 0.000 0.448 416 K N -0.217 120.370 120.400 0.311 0.000 2.217 416 K HA -0.052 4.267 4.320 -0.001 0.000 0.202 416 K C 1.843 178.600 176.600 0.261 0.000 1.051 416 K CA 1.423 57.887 56.287 0.294 0.000 0.952 416 K CB -0.051 32.550 32.500 0.168 0.000 0.736 416 K HN 0.681 nan 8.250 nan 0.000 0.453 417 E N -0.714 119.611 120.200 0.208 0.000 2.385 417 E HA 0.016 4.365 4.350 -0.001 0.000 0.194 417 E C -0.558 176.164 176.600 0.202 0.000 1.013 417 E CA 0.022 56.518 56.400 0.159 0.000 0.866 417 E CB 0.436 30.196 29.700 0.100 0.000 0.832 417 E HN 0.031 nan 8.360 nan 0.000 0.500 418 S N -0.386 115.451 115.700 0.228 0.000 2.575 418 S HA 0.319 4.788 4.470 -0.001 0.000 0.278 418 S C -2.424 172.158 174.600 -0.031 0.000 1.139 418 S CA -1.589 56.694 58.200 0.138 0.000 0.954 418 S CB 1.607 64.844 63.200 0.063 0.000 1.054 418 S HN -0.161 nan 8.310 nan 0.000 0.483 419 P HA -0.038 nan 4.420 nan 0.000 0.216 419 P C 0.428 177.556 177.300 -0.286 0.000 1.150 419 P CA 1.142 63.862 63.100 -0.633 0.000 0.837 419 P CB 0.122 31.613 31.700 -0.348 0.000 0.786 420 D N -1.103 119.210 120.400 -0.145 0.000 2.178 420 D HA -0.140 4.499 4.640 -0.001 0.000 0.202 420 D C 1.884 178.111 176.300 -0.121 0.000 0.974 420 D CA 1.068 55.002 54.000 -0.109 0.000 0.841 420 D CB -0.305 40.456 40.800 -0.067 0.000 0.953 420 D HN 0.036 nan 8.370 nan 0.000 0.478 421 K N -0.341 120.005 120.400 -0.090 0.000 2.116 421 K HA -0.037 4.282 4.320 -0.001 0.000 0.203 421 K C 1.671 178.182 176.600 -0.149 0.000 1.052 421 K CA 0.558 56.783 56.287 -0.104 0.000 0.952 421 K CB -0.530 31.959 32.500 -0.019 0.000 0.729 421 K HN 0.045 nan 8.250 nan 0.000 0.446 422 F N 1.037 120.823 119.950 -0.274 0.000 2.095 422 F HA -0.129 4.398 4.527 -0.001 0.000 0.298 422 F C 1.571 177.187 175.800 -0.306 0.000 1.104 422 F CA 1.523 59.352 58.000 -0.285 0.000 1.232 422 F CB -0.238 38.469 39.000 -0.487 0.000 0.987 422 F HN -0.017 nan 8.300 nan 0.000 0.475 423 L N -0.166 120.922 121.223 -0.225 0.000 2.017 423 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 423 L C 2.542 179.181 176.870 -0.385 0.000 1.073 423 L CA 1.946 56.617 54.840 -0.280 0.000 0.745 423 L CB -0.830 41.123 42.059 -0.177 0.000 0.894 423 L HN 0.208 nan 8.230 nan 0.000 0.432 424 E N 0.033 119.984 120.200 -0.415 0.000 2.085 424 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 424 E C 2.159 178.093 176.600 -1.111 0.000 0.994 424 E CA 1.540 57.584 56.400 -0.592 0.000 0.801 424 E CB 0.155 29.557 29.700 -0.498 0.000 0.743 424 E HN 0.284 nan 8.360 nan 0.000 0.453 425 V N 0.321 119.618 119.914 -1.028 0.000 2.453 425 V HA -0.261 3.858 4.120 -0.001 0.000 0.247 425 V C 2.450 178.194 176.094 -0.583 0.000 1.048 425 V CA 1.356 63.040 62.300 -1.027 0.000 1.049 425 V CB -0.366 31.122 31.823 -0.558 0.000 0.672 425 V HN 0.502 nan 8.190 nan 0.000 0.457 426 C N 0.919 119.875 119.300 -0.573 0.000 2.419 426 C HA -0.126 4.333 4.460 -0.001 0.000 0.283 426 C C 3.087 177.918 174.990 -0.265 0.000 1.373 426 C CA 1.633 60.395 59.018 -0.427 0.000 1.781 426 C CB -1.325 26.124 27.740 -0.484 0.000 1.886 426 C HN 0.795 nan 8.230 nan 0.000 0.520 427 T N -2.718 111.654 114.554 -0.304 0.000 2.951 427 T HA -0.119 4.231 4.350 -0.001 0.000 0.268 427 T C 1.460 176.198 174.700 0.063 0.000 1.073 427 T CA 0.912 62.928 62.100 -0.139 0.000 1.134 427 T CB -0.302 68.477 68.868 -0.147 0.000 0.884 427 T HN 0.580 nan 8.240 nan 0.000 0.479 428 W N 1.123 122.373 121.300 -0.084 0.000 2.467 428 W HA 0.278 4.937 4.660 -0.001 0.000 0.275 428 W C 2.224 178.706 176.519 -0.062 0.000 1.239 428 W CA -0.872 56.436 57.345 -0.062 0.000 1.266 428 W CB -1.106 28.321 29.460 -0.054 0.000 1.112 428 W HN 0.187 nan 8.180 nan 0.000 0.576 429 V N 0.410 120.393 119.914 0.115 0.000 2.667 429 V HA -0.205 3.914 4.120 -0.001 0.000 0.252 429 V C 1.957 178.061 176.094 0.017 0.000 1.065 429 V CA 1.809 64.131 62.300 0.037 0.000 1.083 429 V CB -0.523 31.275 31.823 -0.041 0.000 0.692 429 V HN -0.019 nan 8.190 nan 0.000 0.468 430 D N -0.138 120.268 120.400 0.009 0.000 2.097 430 D HA -0.170 4.469 4.640 -0.001 0.000 0.197 430 D C 2.276 178.587 176.300 0.019 0.000 0.984 430 D CA 1.178 55.177 54.000 -0.001 0.000 0.826 430 D CB -0.132 40.663 40.800 -0.009 0.000 0.973 430 D HN 0.491 nan 8.370 nan 0.000 0.460 431 Q N 0.181 120.010 119.800 0.048 0.000 2.135 431 Q HA -0.103 4.236 4.340 -0.001 0.000 0.204 431 Q C 2.443 178.455 176.000 0.021 0.000 0.981 431 Q CA 0.779 56.606 55.803 0.039 0.000 0.856 431 Q CB 0.012 28.787 28.738 0.062 0.000 0.902 431 Q HN 0.347 nan 8.270 nan 0.000 0.425 432 I N 0.419 121.006 120.570 0.028 0.000 2.163 432 I HA -0.269 3.900 4.170 -0.001 0.000 0.240 432 I C 2.433 178.554 176.117 0.007 0.000 1.081 432 I CA 0.964 62.273 61.300 0.016 0.000 1.353 432 I CB -0.432 37.584 38.000 0.027 0.000 1.054 432 I HN 0.155 nan 8.210 nan 0.000 0.407 433 A N 0.738 123.562 122.820 0.005 0.000 1.948 433 A HA -0.229 4.090 4.320 -0.001 0.000 0.220 433 A C 2.499 180.080 177.584 -0.006 0.000 1.177 433 A CA 2.051 54.086 52.037 -0.003 0.000 0.636 433 A CB -0.870 18.126 19.000 -0.007 0.000 0.815 433 A HN 0.466 nan 8.150 nan 0.000 0.449 434 A N -0.503 122.315 122.820 -0.004 0.000 1.930 434 A HA 0.028 4.347 4.320 -0.001 0.000 0.217 434 A C 2.120 179.699 177.584 -0.009 0.000 1.175 434 A CA 1.382 53.415 52.037 -0.006 0.000 0.627 434 A CB -0.500 18.497 19.000 -0.004 0.000 0.815 434 A HN 0.478 nan 8.150 nan 0.000 0.443 435 L N -0.211 121.007 121.223 -0.009 0.000 2.156 435 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 435 L C 0.852 177.713 176.870 -0.015 0.000 1.095 435 L CA 0.205 55.037 54.840 -0.013 0.000 0.770 435 L CB -0.540 41.510 42.059 -0.014 0.000 0.914 435 L HN 0.349 nan 8.230 nan 0.000 0.439 436 N N -0.080 118.612 118.700 -0.013 0.000 2.366 436 N HA 0.044 4.784 4.740 -0.001 0.000 0.277 436 N C -0.288 175.211 175.510 -0.020 0.000 1.275 436 N CA -0.166 52.874 53.050 -0.017 0.000 0.964 436 N CB 0.212 38.691 38.487 -0.015 0.000 1.167 436 N HN -0.088 nan 8.380 nan 0.000 0.568 437 D N -0.209 120.177 120.400 -0.023 0.000 2.767 437 D HA 0.042 4.681 4.640 -0.001 0.000 0.241 437 D C -0.246 176.041 176.300 -0.021 0.000 1.187 437 D CA 0.075 54.061 54.000 -0.023 0.000 0.999 437 D CB -0.376 40.408 40.800 -0.028 0.000 1.042 437 D HN 0.171 nan 8.370 nan 0.000 0.510 438 S N 1.183 116.873 115.700 -0.017 0.000 2.531 438 S HA 0.134 4.604 4.470 -0.001 0.000 0.279 438 S C 1.019 175.610 174.600 -0.015 0.000 1.305 438 S CA -0.178 58.013 58.200 -0.015 0.000 1.058 438 S CB 0.377 63.569 63.200 -0.013 0.000 0.899 438 S HN 0.440 nan 8.310 nan 0.000 0.493 439 K N 1.517 121.909 120.400 -0.014 0.000 2.585 439 K HA 0.123 4.442 4.320 -0.001 0.000 0.210 439 K C 0.421 177.015 176.600 -0.010 0.000 1.294 439 K CA 0.032 56.311 56.287 -0.012 0.000 1.025 439 K CB 0.064 32.556 32.500 -0.013 0.000 1.076 439 K HN 0.565 nan 8.250 nan 0.000 0.613 440 T N -1.520 113.028 114.554 -0.010 0.000 3.337 440 T HA 0.255 4.604 4.350 -0.001 0.000 0.299 440 T C -0.000 174.696 174.700 -0.006 0.000 0.998 440 T CA -0.582 61.514 62.100 -0.007 0.000 0.948 440 T CB 0.166 69.029 68.868 -0.007 0.000 1.170 440 T HN 0.108 nan 8.240 nan 0.000 0.508 441 R N 1.179 121.674 120.500 -0.008 0.000 2.537 441 R HA 0.307 4.646 4.340 -0.001 0.000 0.280 441 R C 0.462 176.758 176.300 -0.007 0.000 1.058 441 R CA -0.176 55.919 56.100 -0.008 0.000 1.057 441 R CB 0.524 30.817 30.300 -0.012 0.000 0.973 441 R HN 0.029 nan 8.270 nan 0.000 0.438 442 K N 1.247 121.645 120.400 -0.005 0.000 2.362 442 K HA 0.125 4.444 4.320 -0.001 0.000 0.203 442 K C 0.062 176.659 176.600 -0.004 0.000 1.198 442 K CA 0.745 57.031 56.287 -0.001 0.000 0.908 442 K CB 0.219 32.723 32.500 0.007 0.000 1.236 442 K HN 0.482 nan 8.250 nan 0.000 0.487 443 T N 2.953 117.503 114.554 -0.007 0.000 2.744 443 T HA 0.365 4.714 4.350 -0.001 0.000 0.291 443 T C 0.192 174.859 174.700 -0.054 0.000 0.957 443 T CA -0.368 61.719 62.100 -0.022 0.000 1.002 443 T CB 1.380 70.246 68.868 -0.003 0.000 0.919 443 T HN 0.322 nan 8.240 nan 0.000 0.468 444 T N -1.207 113.303 114.554 -0.072 0.000 2.883 444 T HA 0.446 4.795 4.350 -0.001 0.000 0.284 444 T C 1.656 176.277 174.700 -0.130 0.000 1.041 444 T CA -0.224 61.824 62.100 -0.087 0.000 1.007 444 T CB 1.232 70.065 68.868 -0.060 0.000 1.220 444 T HN 0.339 nan 8.240 nan 0.000 0.552 445 S N -0.709 114.912 115.700 -0.133 0.000 2.507 445 S HA -0.105 4.365 4.470 -0.001 0.000 0.235 445 S C 1.627 176.152 174.600 -0.125 0.000 0.988 445 S CA 1.315 59.416 58.200 -0.164 0.000 0.944 445 S CB -0.658 62.441 63.200 -0.167 0.000 0.762 445 S HN 0.809 nan 8.310 nan 0.000 0.526 446 E N 1.895 122.041 120.200 -0.090 0.000 2.158 446 E HA -0.024 4.326 4.350 -0.001 0.000 0.191 446 E C 1.859 178.426 176.600 -0.056 0.000 0.982 446 E CA 1.705 58.068 56.400 -0.062 0.000 0.823 446 E CB -1.054 28.620 29.700 -0.043 0.000 0.766 446 E HN 0.509 nan 8.360 nan 0.000 0.468 447 T N 0.061 114.573 114.554 -0.070 0.000 2.737 447 T HA -0.092 4.258 4.350 -0.001 0.000 0.265 447 T C 1.861 176.520 174.700 -0.068 0.000 1.038 447 T CA 1.495 63.564 62.100 -0.052 0.000 1.144 447 T CB -0.341 68.492 68.868 -0.058 0.000 0.866 447 T HN 0.028 nan 8.240 nan 0.000 0.434 448 V N 1.560 121.361 119.914 -0.187 0.000 2.343 448 V HA -0.149 3.971 4.120 -0.001 0.000 0.247 448 V C 2.617 178.700 176.094 -0.019 0.000 1.051 448 V CA 1.602 63.783 62.300 -0.199 0.000 1.036 448 V CB -0.637 31.027 31.823 -0.265 0.000 0.654 448 V HN 0.366 nan 8.190 nan 0.000 0.451 449 R N 0.254 120.726 120.500 -0.047 0.000 2.105 449 R HA -0.195 4.145 4.340 -0.001 0.000 0.239 449 R C 2.245 178.547 176.300 0.003 0.000 1.135 449 R CA 1.758 57.841 56.100 -0.027 0.000 0.967 449 R CB -0.360 29.914 30.300 -0.044 0.000 0.861 449 R HN 0.505 nan 8.270 nan 0.000 0.442 450 A N 0.086 122.913 122.820 0.011 0.000 1.898 450 A HA -0.065 4.254 4.320 -0.001 0.000 0.216 450 A C 2.240 179.857 177.584 0.055 0.000 1.181 450 A CA 1.339 53.392 52.037 0.027 0.000 0.620 450 A CB -0.383 18.632 19.000 0.025 0.000 0.819 450 A HN 0.213 nan 8.150 nan 0.000 0.442 451 V N 0.432 120.403 119.914 0.096 0.000 2.358 451 V HA -0.197 3.922 4.120 -0.001 0.000 0.246 451 V C 2.121 178.286 176.094 0.118 0.000 1.047 451 V CA 1.520 63.902 62.300 0.138 0.000 1.035 451 V CB -0.820 31.172 31.823 0.282 0.000 0.658 451 V HN 0.564 nan 8.190 nan 0.000 0.452 452 L N 0.470 121.759 121.223 0.111 0.000 2.834 452 L HA -0.011 4.328 4.340 -0.001 0.000 0.252 452 L C 0.150 177.051 176.870 0.052 0.000 1.152 452 L CA 0.465 55.353 54.840 0.080 0.000 0.898 452 L CB -0.891 41.182 42.059 0.024 0.000 1.078 452 L HN 0.452 nan 8.230 nan 0.000 0.439 453 D N 0.000 120.430 120.400 0.049 0.000 6.856 453 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 453 D CA 0.000 54.020 54.000 0.034 0.000 0.868 453 D CB 0.000 40.814 40.800 0.024 0.000 0.688 453 D HN 0.000 nan 8.370 nan 0.000 0.683