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 3c7x_1_A DATA FIRST_RESID 316 DATA SEQUENCE PNIcDGNFDT VAMLRGEMFV FKERWFWRVR NNQVMDGYPM PIGQFWRGLP DATA SEQUENCE ASINTAYERK DGKFVFFKGD KHWVFDEASL EPGYPKHIKE LGRGLPTDKI DATA SEQUENCE DAALFWMPNG KTYFFRGNKY YRFNEELRAV DSEYPKNIKV WEGIPESPRG DATA SEQUENCE SFMGSDEVFT YFYKGNKYWK FNNQKLKVEP GYPKSALRDW MGcPSG 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 316 P HA 0.000 nan 4.420 nan 0.000 0.216 316 P C 0.000 177.414 177.300 0.191 0.000 1.155 316 P CA 0.000 63.050 63.100 -0.083 0.000 0.800 316 P CB 0.000 31.606 31.700 -0.157 0.000 0.726 317 N N 1.361 120.163 118.700 0.170 0.000 2.408 317 N HA 0.178 4.915 4.740 -0.005 0.000 0.257 317 N C 1.049 176.663 175.510 0.173 0.000 1.064 317 N CA -0.474 52.669 53.050 0.156 0.000 0.952 317 N CB 0.898 39.424 38.487 0.065 0.000 1.093 317 N HN 0.468 nan 8.380 nan 0.000 0.490 318 I N 3.317 123.903 120.570 0.026 0.000 2.454 318 I HA -0.265 3.902 4.170 -0.005 0.000 0.254 318 I C 1.420 177.489 176.117 -0.081 0.000 1.156 318 I CA 0.999 62.053 61.300 -0.410 0.000 1.433 318 I CB 0.091 37.448 38.000 -1.072 0.000 1.082 318 I HN 0.681 nan 8.210 nan 0.000 0.432 319 c N 1.215 119.786 118.600 -0.049 0.000 2.491 319 c HA -0.055 4.512 4.570 -0.005 0.000 0.277 319 c C 1.909 175.977 174.090 -0.038 0.000 1.455 319 c CA 0.178 56.492 56.329 -0.024 0.000 1.758 319 c CB -1.459 41.037 42.510 -0.023 0.000 1.745 319 c HN 0.533 nan 8.230 nan 0.000 0.558 320 D N 0.499 120.880 120.400 -0.031 0.000 2.348 320 D HA 0.137 4.774 4.640 -0.005 0.000 0.216 320 D C 1.692 177.893 176.300 -0.166 0.000 0.970 320 D CA 1.259 55.231 54.000 -0.047 0.000 0.889 320 D CB -0.177 40.633 40.800 0.017 0.000 0.912 320 D HN 0.565 nan 8.370 nan 0.000 0.524 321 G N 1.641 110.220 108.800 -0.369 0.000 2.574 321 G HA2 -0.394 3.563 3.960 -0.005 0.000 0.282 321 G HA3 -0.394 3.563 3.960 -0.005 0.000 0.282 321 G C 0.094 174.497 174.900 -0.830 0.000 1.257 321 G CA 0.144 44.692 45.100 -0.921 0.000 0.956 321 G HN 0.399 nan 8.290 nan 0.000 0.560 322 N N -1.598 116.793 118.700 -0.515 0.000 2.740 322 N HA -0.166 4.571 4.740 -0.005 0.000 0.248 322 N C 0.121 175.627 175.510 -0.007 0.000 1.062 322 N CA 0.546 53.514 53.050 -0.137 0.000 0.704 322 N CB -1.060 37.405 38.487 -0.037 0.000 0.968 322 N HN 0.552 nan 8.380 nan 0.000 0.547 323 F N 0.591 120.743 119.950 0.337 0.000 2.450 323 F HA 0.106 4.632 4.527 -0.001 0.000 0.339 323 F C 1.992 178.011 175.800 0.366 0.000 1.146 323 F CA -0.612 57.584 58.000 0.327 0.000 1.267 323 F CB 0.335 39.448 39.000 0.188 0.000 1.178 323 F HN -0.032 nan 8.300 nan 0.000 0.585 324 D N -0.524 120.205 120.400 0.548 0.000 2.123 324 D HA -0.044 4.593 4.640 -0.005 0.000 0.200 324 D C 0.972 177.533 176.300 0.435 0.000 0.976 324 D CA 1.459 55.708 54.000 0.414 0.000 0.831 324 D CB 0.182 41.187 40.800 0.341 0.000 0.974 324 D HN 0.506 nan 8.370 nan 0.000 0.469 325 T N -1.364 113.466 114.554 0.459 0.000 2.722 325 T HA 0.395 4.742 4.350 -0.005 0.000 0.314 325 T C -2.059 172.833 174.700 0.320 0.000 1.675 325 T CA -0.696 61.649 62.100 0.407 0.000 1.003 325 T CB 1.201 70.258 68.868 0.315 0.000 1.602 325 T HN -0.277 nan 8.240 nan 0.000 0.496 326 V N 1.664 121.742 119.914 0.273 0.000 2.709 326 V HA 0.966 5.083 4.120 -0.005 0.000 0.308 326 V C -0.007 176.292 176.094 0.341 0.000 1.062 326 V CA -0.371 62.051 62.300 0.203 0.000 0.901 326 V CB 1.359 33.246 31.823 0.108 0.000 1.003 326 V HN 1.266 nan 8.190 nan 0.000 0.425 327 A N 4.224 127.122 122.820 0.131 0.000 2.566 327 A HA 1.006 5.323 4.320 -0.005 0.000 0.292 327 A C -1.252 176.095 177.584 -0.395 0.000 1.112 327 A CA -0.738 51.315 52.037 0.026 0.000 0.707 327 A CB 2.067 21.153 19.000 0.143 0.000 1.302 327 A HN 0.836 nan 8.150 nan 0.000 0.409 328 M N 1.234 120.603 119.600 -0.384 0.000 2.134 328 M HA 0.649 5.126 4.480 -0.005 0.000 0.310 328 M C -2.054 174.220 176.300 -0.044 0.000 0.966 328 M CA -0.258 54.838 55.300 -0.340 0.000 0.922 328 M CB 0.823 33.158 32.600 -0.441 0.000 1.537 328 M HN 0.482 nan 8.290 nan 0.000 0.424 329 L N 5.587 126.818 121.223 0.014 0.000 2.376 329 L HA 0.622 4.959 4.340 -0.005 0.000 0.275 329 L C 0.112 177.065 176.870 0.138 0.000 0.987 329 L CA -1.083 53.756 54.840 -0.002 0.000 0.828 329 L CB 1.601 43.359 42.059 -0.503 0.000 1.249 329 L HN 0.673 nan 8.230 nan 0.000 0.409 330 R N 2.427 123.058 120.500 0.219 0.000 3.416 330 R HA -0.201 4.136 4.340 -0.005 0.000 0.263 330 R C 0.967 177.339 176.300 0.119 0.000 1.053 330 R CA 0.814 57.033 56.100 0.198 0.000 0.705 330 R CB -2.012 28.437 30.300 0.248 0.000 1.124 330 R HN 1.202 nan 8.270 nan 0.000 0.444 331 G N -0.758 108.093 108.800 0.084 0.000 2.155 331 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.257 331 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.257 331 G C -0.113 174.761 174.900 -0.043 0.000 0.983 331 G CA 0.777 45.893 45.100 0.026 0.000 0.676 331 G HN 0.411 nan 8.290 nan 0.000 0.528 332 E N -0.476 119.707 120.200 -0.029 0.000 2.222 332 E HA 0.484 4.831 4.350 -0.005 0.000 0.267 332 E C 0.060 176.546 176.600 -0.191 0.000 0.884 332 E CA -0.866 55.450 56.400 -0.140 0.000 0.764 332 E CB 1.577 31.200 29.700 -0.127 0.000 1.169 332 E HN 0.374 nan 8.360 nan 0.000 0.413 333 M N 3.284 122.636 119.600 -0.414 0.000 2.146 333 M HA 0.327 4.804 4.480 -0.005 0.000 0.357 333 M C -1.442 174.549 176.300 -0.514 0.000 1.261 333 M CA -0.225 54.776 55.300 -0.499 0.000 1.106 333 M CB 0.204 32.402 32.600 -0.669 0.000 1.612 333 M HN 0.309 nan 8.290 nan 0.000 0.470 334 F N 4.073 123.787 119.950 -0.393 0.000 2.469 334 F HA 0.576 5.099 4.527 -0.006 0.000 0.332 334 F C -0.494 175.103 175.800 -0.339 0.000 1.103 334 F CA -0.682 57.108 58.000 -0.350 0.000 0.979 334 F CB 1.832 40.672 39.000 -0.266 0.000 1.137 334 F HN 0.195 nan 8.300 nan 0.000 0.463 335 V N 4.463 124.232 119.914 -0.242 0.000 2.444 335 V HA 0.417 4.534 4.120 -0.005 0.000 0.294 335 V C -0.810 175.279 176.094 -0.009 0.000 1.022 335 V CA -0.900 61.288 62.300 -0.187 0.000 0.850 335 V CB 1.164 32.727 31.823 -0.432 0.000 0.992 335 V HN 0.452 nan 8.190 nan 0.000 0.426 336 F N 3.370 123.477 119.950 0.260 0.000 2.443 336 F HA 0.730 5.253 4.527 -0.006 0.000 0.335 336 F C 0.187 176.260 175.800 0.455 0.000 1.104 336 F CA -0.666 57.547 58.000 0.354 0.000 1.013 336 F CB 1.796 40.929 39.000 0.222 0.000 1.136 336 F HN 0.310 nan 8.300 nan 0.000 0.470 337 K N 3.372 124.156 120.400 0.641 0.000 2.619 337 K HA 0.289 4.606 4.320 -0.005 0.000 0.251 337 K C -0.398 176.488 176.600 0.476 0.000 0.987 337 K CA -0.257 56.396 56.287 0.610 0.000 0.844 337 K CB 1.161 34.156 32.500 0.825 0.000 1.237 337 K HN 0.888 nan 8.250 nan 0.000 0.447 338 E N 1.031 121.434 120.200 0.337 0.000 3.229 338 E HA -0.344 4.003 4.350 -0.005 0.000 0.354 338 E C 0.006 176.575 176.600 -0.051 0.000 1.487 338 E CA 1.938 58.445 56.400 0.179 0.000 1.617 338 E CB -0.565 29.325 29.700 0.316 0.000 1.768 338 E HN 0.828 nan 8.360 nan 0.000 0.497 339 R N 0.758 120.938 120.500 -0.533 0.000 2.388 339 R HA 0.191 4.528 4.340 -0.005 0.000 0.247 339 R C 0.157 175.965 176.300 -0.820 0.000 0.931 339 R CA 0.097 55.724 56.100 -0.788 0.000 1.082 339 R CB 0.229 29.915 30.300 -1.023 0.000 1.135 339 R HN 0.185 nan 8.270 nan 0.000 0.525 340 W N 1.254 122.586 121.300 0.054 0.000 2.850 340 W HA 0.500 5.156 4.660 -0.005 0.000 0.349 340 W C -0.476 176.027 176.519 -0.025 0.000 1.133 340 W CA -1.227 56.078 57.345 -0.067 0.000 1.117 340 W CB 1.119 30.377 29.460 -0.337 0.000 1.442 340 W HN -0.109 nan 8.180 nan 0.000 0.575 341 F N -0.504 119.333 119.950 -0.189 0.000 2.668 341 F HA 0.746 5.270 4.527 -0.006 0.000 0.309 341 F C -1.666 173.930 175.800 -0.340 0.000 1.117 341 F CA -1.735 56.082 58.000 -0.306 0.000 0.951 341 F CB 1.536 40.266 39.000 -0.450 0.000 1.323 341 F HN 0.304 nan 8.300 nan 0.000 0.451 342 W N 1.700 122.805 121.300 -0.325 0.000 2.864 342 W HA 0.620 5.278 4.660 -0.004 0.000 0.343 342 W C -0.728 175.316 176.519 -0.790 0.000 1.109 342 W CA -1.017 56.019 57.345 -0.515 0.000 1.192 342 W CB 2.439 31.693 29.460 -0.344 0.000 1.426 342 W HN 0.456 nan 8.180 nan 0.000 0.529 343 R N 1.531 121.420 120.500 -1.018 0.000 2.445 343 R HA 0.550 4.886 4.340 -0.005 0.000 0.308 343 R C -0.429 175.477 176.300 -0.656 0.000 0.961 343 R CA -0.535 54.885 56.100 -1.134 0.000 0.862 343 R CB 2.219 31.539 30.300 -1.634 0.000 1.144 343 R HN 0.320 nan 8.270 nan 0.000 0.447 344 V N 0.012 119.607 119.914 -0.532 0.000 2.914 344 V HA 0.790 4.907 4.120 -0.005 0.000 0.314 344 V C -0.588 175.297 176.094 -0.349 0.000 1.084 344 V CA -1.029 61.047 62.300 -0.373 0.000 0.963 344 V CB 2.226 33.848 31.823 -0.336 0.000 1.025 344 V HN 0.857 nan 8.190 nan 0.000 0.432 345 R N 1.680 122.029 120.500 -0.252 0.000 2.604 345 R HA 0.391 4.728 4.340 -0.005 0.000 0.261 345 R C -0.294 175.921 176.300 -0.143 0.000 1.080 345 R CA 0.061 56.033 56.100 -0.213 0.000 0.917 345 R CB 1.433 31.615 30.300 -0.196 0.000 1.252 345 R HN 1.069 nan 8.270 nan 0.000 0.456 346 N N 2.207 120.837 118.700 -0.116 0.000 2.714 346 N HA -0.277 4.460 4.740 -0.005 0.000 0.250 346 N C -0.703 174.774 175.510 -0.055 0.000 1.117 346 N CA 0.779 53.788 53.050 -0.069 0.000 0.719 346 N CB -0.816 37.636 38.487 -0.058 0.000 1.081 346 N HN 0.851 nan 8.380 nan 0.000 0.557 347 N N -0.255 118.408 118.700 -0.062 0.000 2.747 347 N HA -0.205 4.532 4.740 -0.005 0.000 0.249 347 N C -1.318 174.158 175.510 -0.058 0.000 1.107 347 N CA 1.716 54.745 53.050 -0.035 0.000 0.707 347 N CB -0.612 37.876 38.487 0.002 0.000 1.054 347 N HN 0.716 nan 8.380 nan 0.000 0.555 348 Q N -1.277 118.470 119.800 -0.089 0.000 2.416 348 Q HA 0.531 4.868 4.340 -0.005 0.000 0.281 348 Q C -0.684 175.246 176.000 -0.117 0.000 1.067 348 Q CA -0.949 54.802 55.803 -0.087 0.000 0.809 348 Q CB 2.148 30.848 28.738 -0.064 0.000 1.418 348 Q HN 0.010 nan 8.270 nan 0.000 0.411 349 V N 2.767 122.622 119.914 -0.099 0.000 2.572 349 V HA 0.127 4.244 4.120 -0.005 0.000 0.291 349 V C 0.335 176.405 176.094 -0.041 0.000 1.039 349 V CA 0.249 62.503 62.300 -0.077 0.000 1.055 349 V CB 0.366 32.194 31.823 0.008 0.000 0.969 349 V HN 0.713 nan 8.190 nan 0.000 0.482 350 M N 2.997 122.559 119.600 -0.063 0.000 2.228 350 M HA 0.240 4.717 4.480 -0.005 0.000 0.326 350 M C 0.105 176.475 176.300 0.117 0.000 1.122 350 M CA -0.471 54.820 55.300 -0.015 0.000 1.161 350 M CB 0.202 32.737 32.600 -0.108 0.000 1.437 350 M HN 0.517 nan 8.290 nan 0.000 0.465 351 D N 1.351 121.787 120.400 0.061 0.000 2.493 351 D HA 0.199 4.836 4.640 -0.005 0.000 0.240 351 D C 1.057 177.337 176.300 -0.034 0.000 1.142 351 D CA 1.308 55.318 54.000 0.016 0.000 0.872 351 D CB 0.658 41.449 40.800 -0.015 0.000 1.173 351 D HN 0.896 nan 8.370 nan 0.000 0.467 352 G N 1.420 110.119 108.800 -0.168 0.000 2.176 352 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.232 352 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.232 352 G C -0.253 174.174 174.900 -0.789 0.000 0.986 352 G CA -0.173 44.657 45.100 -0.451 0.000 0.643 352 G HN 0.450 nan 8.290 nan 0.000 0.522 353 Y N 1.041 121.224 120.300 -0.195 0.000 2.562 353 Y HA 0.653 5.200 4.550 -0.005 0.000 0.343 353 Y C -1.694 174.115 175.900 -0.152 0.000 1.025 353 Y CA -2.104 55.832 58.100 -0.273 0.000 1.082 353 Y CB 1.531 39.810 38.460 -0.301 0.000 1.264 353 Y HN -0.001 nan 8.280 nan 0.000 0.478 354 P HA 0.169 nan 4.420 nan 0.000 0.272 354 P C -1.000 176.033 177.300 -0.446 0.000 1.240 354 P CA -0.201 62.551 63.100 -0.579 0.000 0.791 354 P CB 1.385 32.427 31.700 -1.097 0.000 0.978 355 M N 0.859 120.157 119.600 -0.504 0.000 2.484 355 M HA 0.450 4.927 4.480 -0.005 0.000 0.289 355 M C -3.015 173.271 176.300 -0.025 0.000 1.206 355 M CA -2.454 52.656 55.300 -0.317 0.000 0.892 355 M CB 2.786 35.073 32.600 -0.522 0.000 1.712 355 M HN 0.008 nan 8.290 nan 0.000 0.462 356 P HA 0.183 nan 4.420 nan 0.000 0.271 356 P C 0.380 177.843 177.300 0.271 0.000 1.220 356 P CA 0.082 63.250 63.100 0.113 0.000 0.768 356 P CB 0.491 32.219 31.700 0.047 0.000 0.848 357 I N 2.374 123.113 120.570 0.282 0.000 2.194 357 I HA -0.262 3.905 4.170 -0.005 0.000 0.246 357 I C 2.333 178.583 176.117 0.221 0.000 1.093 357 I CA 2.084 63.603 61.300 0.366 0.000 1.355 357 I CB -0.844 37.236 38.000 0.134 0.000 1.046 357 I HN 0.530 nan 8.210 nan 0.000 0.413 358 G N -0.426 108.411 108.800 0.061 0.000 2.509 358 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.218 358 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.218 358 G C 1.534 176.468 174.900 0.056 0.000 1.124 358 G CA 0.429 45.543 45.100 0.024 0.000 0.776 358 G HN 0.463 nan 8.290 nan 0.000 0.547 359 Q N -1.050 118.812 119.800 0.103 0.000 2.096 359 Q HA 0.008 4.345 4.340 -0.005 0.000 0.197 359 Q C 2.010 178.045 176.000 0.057 0.000 0.964 359 Q CA 0.707 56.554 55.803 0.072 0.000 0.838 359 Q CB -0.172 28.613 28.738 0.079 0.000 0.906 359 Q HN 0.449 nan 8.270 nan 0.000 0.444 360 F N -0.941 119.005 119.950 -0.007 0.000 2.262 360 F HA 0.080 4.604 4.527 -0.004 0.000 0.292 360 F C -0.195 175.318 175.800 -0.479 0.000 1.081 360 F CA 0.330 58.192 58.000 -0.229 0.000 1.355 360 F CB 0.452 39.357 39.000 -0.157 0.000 1.069 360 F HN 0.023 nan 8.300 nan 0.000 0.506 361 W N 2.724 123.990 121.300 -0.057 0.000 2.351 361 W HA 0.411 5.067 4.660 -0.005 0.000 0.320 361 W C 0.066 176.509 176.519 -0.126 0.000 0.947 361 W CA -0.841 56.283 57.345 -0.368 0.000 1.565 361 W CB 0.083 29.029 29.460 -0.857 0.000 1.409 361 W HN -0.330 nan 8.180 nan 0.000 0.399 362 R N 1.578 122.186 120.500 0.180 0.000 2.458 362 R HA 0.341 4.678 4.340 -0.005 0.000 0.303 362 R C 1.281 177.705 176.300 0.207 0.000 1.013 362 R CA 1.720 57.906 56.100 0.143 0.000 1.026 362 R CB 0.077 30.425 30.300 0.080 0.000 0.948 362 R HN 0.804 nan 8.270 nan 0.000 0.417 363 G N 3.117 111.969 108.800 0.088 0.000 2.253 363 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.209 363 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.209 363 G C -0.492 174.329 174.900 -0.133 0.000 0.997 363 G CA -0.287 44.849 45.100 0.060 0.000 0.640 363 G HN 0.496 nan 8.290 nan 0.000 0.496 364 L N 3.727 124.798 121.223 -0.252 0.000 2.380 364 L HA 0.598 4.934 4.340 -0.005 0.000 0.273 364 L C -0.889 175.684 176.870 -0.495 0.000 1.138 364 L CA -1.791 52.639 54.840 -0.683 0.000 0.832 364 L CB 0.474 42.098 42.059 -0.724 0.000 1.124 364 L HN 0.171 nan 8.230 nan 0.000 0.454 365 P HA 0.370 nan 4.420 nan 0.000 0.282 365 P C -1.370 175.768 177.300 -0.270 0.000 1.287 365 P CA -0.677 62.234 63.100 -0.314 0.000 0.792 365 P CB 0.942 32.504 31.700 -0.230 0.000 1.163 366 A N -0.403 122.311 122.820 -0.176 0.000 2.272 366 A HA 0.450 4.767 4.320 -0.005 0.000 0.275 366 A C 0.507 178.045 177.584 -0.075 0.000 1.096 366 A CA -0.101 51.846 52.037 -0.149 0.000 0.822 366 A CB -0.815 18.077 19.000 -0.180 0.000 1.088 366 A HN 0.565 nan 8.150 nan 0.000 0.495 367 S N -0.946 114.749 115.700 -0.008 0.000 3.608 367 S HA -0.167 4.300 4.470 -0.005 0.000 0.382 367 S C 0.244 174.868 174.600 0.041 0.000 0.945 367 S CA 0.904 59.141 58.200 0.061 0.000 1.256 367 S CB -2.307 60.937 63.200 0.073 0.000 0.913 367 S HN 1.270 nan 8.310 nan 0.000 0.518 368 I N -1.674 118.883 120.570 -0.020 0.000 3.004 368 I HA 0.321 4.488 4.170 -0.005 0.000 0.287 368 I C 1.328 177.477 176.117 0.053 0.000 1.144 368 I CA -0.273 61.003 61.300 -0.040 0.000 1.353 368 I CB 0.433 38.301 38.000 -0.220 0.000 1.417 368 I HN 0.161 nan 8.210 nan 0.000 0.602 369 N N 0.495 119.265 118.700 0.117 0.000 2.333 369 N HA 0.100 4.837 4.740 -0.005 0.000 0.183 369 N C -0.411 175.191 175.510 0.155 0.000 1.030 369 N CA 0.740 53.882 53.050 0.154 0.000 0.867 369 N CB 0.311 38.903 38.487 0.174 0.000 1.027 369 N HN 0.751 nan 8.380 nan 0.000 0.435 370 T N -0.481 114.185 114.554 0.186 0.000 2.843 370 T HA 0.744 5.091 4.350 -0.005 0.000 0.302 370 T C -1.579 173.228 174.700 0.178 0.000 1.232 370 T CA -0.812 61.406 62.100 0.197 0.000 1.009 370 T CB 2.319 71.329 68.868 0.237 0.000 1.254 370 T HN 0.140 nan 8.240 nan 0.000 0.504 371 A N 1.394 124.263 122.820 0.082 0.000 2.549 371 A HA 0.915 5.232 4.320 -0.005 0.000 0.297 371 A C -1.940 175.689 177.584 0.074 0.000 1.061 371 A CA -0.944 50.983 52.037 -0.184 0.000 0.690 371 A CB 1.401 19.999 19.000 -0.670 0.000 1.287 371 A HN 1.327 nan 8.150 nan 0.000 0.402 372 Y N -0.919 119.245 120.300 -0.227 0.000 2.713 372 Y HA 0.733 5.280 4.550 -0.005 0.000 0.335 372 Y C -1.056 174.818 175.900 -0.042 0.000 1.222 372 Y CA -0.991 57.091 58.100 -0.031 0.000 1.061 372 Y CB 0.900 39.451 38.460 0.151 0.000 1.314 372 Y HN 0.733 nan 8.280 nan 0.000 0.453 373 E N 3.327 123.473 120.200 -0.089 0.000 2.133 373 E HA 0.405 4.752 4.350 -0.005 0.000 0.274 373 E C -0.536 175.786 176.600 -0.462 0.000 0.930 373 E CA -0.888 55.378 56.400 -0.222 0.000 0.770 373 E CB 1.097 30.840 29.700 0.072 0.000 1.104 373 E HN 0.823 nan 8.360 nan 0.000 0.403 374 R N 3.321 123.398 120.500 -0.706 0.000 2.519 374 R HA 0.268 4.605 4.340 -0.005 0.000 0.244 374 R C 1.165 176.919 176.300 -0.911 0.000 1.241 374 R CA -0.699 55.010 56.100 -0.652 0.000 1.120 374 R CB 0.444 30.529 30.300 -0.358 0.000 1.333 374 R HN 0.387 nan 8.270 nan 0.000 0.587 375 K N 0.049 119.989 120.400 -0.766 0.000 2.044 375 K HA -0.206 4.111 4.320 -0.005 0.000 0.210 375 K C 1.080 177.515 176.600 -0.274 0.000 1.049 375 K CA 2.387 58.376 56.287 -0.497 0.000 0.927 375 K CB -0.368 32.152 32.500 0.033 0.000 0.713 375 K HN 0.780 nan 8.250 nan 0.000 0.443 376 D N -1.664 118.611 120.400 -0.207 0.000 2.363 376 D HA 0.019 4.656 4.640 -0.005 0.000 0.226 376 D C 1.041 177.212 176.300 -0.215 0.000 1.020 376 D CA 0.887 54.794 54.000 -0.154 0.000 0.892 376 D CB 0.179 40.918 40.800 -0.101 0.000 0.900 376 D HN 0.475 nan 8.370 nan 0.000 0.531 377 G N -0.245 108.362 108.800 -0.322 0.000 2.195 377 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.246 377 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.246 377 G C 0.287 174.796 174.900 -0.652 0.000 0.984 377 G CA 0.135 45.005 45.100 -0.384 0.000 0.633 377 G HN 0.480 nan 8.290 nan 0.000 0.525 378 K N -0.267 119.806 120.400 -0.545 0.000 2.168 378 K HA 0.542 4.859 4.320 -0.005 0.000 0.258 378 K C -0.310 175.857 176.600 -0.722 0.000 1.010 378 K CA -0.196 55.727 56.287 -0.606 0.000 0.929 378 K CB 0.460 32.783 32.500 -0.295 0.000 0.998 378 K HN 0.145 nan 8.250 nan 0.000 0.479 379 F N 0.926 120.808 119.950 -0.114 0.000 2.415 379 F HA 0.286 4.810 4.527 -0.005 0.000 0.348 379 F C 0.020 175.580 175.800 -0.401 0.000 1.119 379 F CA -1.169 56.634 58.000 -0.329 0.000 1.069 379 F CB 1.247 40.121 39.000 -0.210 0.000 1.124 379 F HN -0.009 nan 8.300 nan 0.000 0.472 380 V N 4.156 123.733 119.914 -0.562 0.000 2.495 380 V HA 0.451 4.568 4.120 -0.005 0.000 0.298 380 V C -0.647 175.045 176.094 -0.671 0.000 1.031 380 V CA -0.953 61.067 62.300 -0.468 0.000 0.871 380 V CB 1.455 33.038 31.823 -0.400 0.000 0.988 380 V HN 0.478 nan 8.190 nan 0.000 0.432 381 F N 3.807 123.603 119.950 -0.256 0.000 2.532 381 F HA 0.765 5.289 4.527 -0.006 0.000 0.321 381 F C -0.464 175.252 175.800 -0.140 0.000 1.089 381 F CA -0.758 57.120 58.000 -0.202 0.000 0.926 381 F CB 1.779 40.600 39.000 -0.299 0.000 1.168 381 F HN 0.275 nan 8.300 nan 0.000 0.459 382 F N 1.528 121.680 119.950 0.335 0.000 2.532 382 F HA 0.619 5.143 4.527 -0.005 0.000 0.321 382 F C -0.331 175.647 175.800 0.297 0.000 1.089 382 F CA -1.027 57.171 58.000 0.330 0.000 0.926 382 F CB 2.302 41.395 39.000 0.155 0.000 1.168 382 F HN 0.254 nan 8.300 nan 0.000 0.459 383 K N 2.209 122.946 120.400 0.563 0.000 2.656 383 K HA 0.531 4.848 4.320 -0.005 0.000 0.253 383 K C 0.152 176.939 176.600 0.311 0.000 1.002 383 K CA 0.034 56.550 56.287 0.381 0.000 0.880 383 K CB 1.392 34.106 32.500 0.356 0.000 1.232 383 K HN 0.892 nan 8.250 nan 0.000 0.456 384 G N 3.688 112.614 108.800 0.209 0.000 2.574 384 G HA2 -0.354 3.603 3.960 -0.005 0.000 0.286 384 G HA3 -0.354 3.603 3.960 -0.005 0.000 0.286 384 G C 0.030 175.016 174.900 0.143 0.000 1.212 384 G CA 0.604 45.794 45.100 0.151 0.000 0.979 384 G HN 0.853 nan 8.290 nan 0.000 0.557 385 D N 0.868 121.344 120.400 0.126 0.000 2.370 385 D HA 0.283 4.920 4.640 -0.005 0.000 0.230 385 D C 0.549 176.938 176.300 0.148 0.000 1.143 385 D CA 0.340 54.415 54.000 0.126 0.000 0.834 385 D CB 0.204 41.078 40.800 0.123 0.000 0.944 385 D HN 0.376 nan 8.370 nan 0.000 0.504 386 K N 0.871 121.335 120.400 0.107 0.000 2.267 386 K HA 0.386 4.703 4.320 -0.005 0.000 0.246 386 K C 0.053 176.637 176.600 -0.026 0.000 0.954 386 K CA -0.652 55.572 56.287 -0.105 0.000 0.824 386 K CB 1.866 34.131 32.500 -0.393 0.000 1.167 386 K HN 0.402 nan 8.250 nan 0.000 0.431 387 H N -1.323 117.476 119.070 -0.452 0.000 2.980 387 H HA 0.460 5.012 4.556 -0.005 0.000 0.367 387 H C -1.320 173.761 175.328 -0.412 0.000 1.206 387 H CA -0.728 55.120 56.048 -0.333 0.000 1.126 387 H CB 1.337 30.826 29.762 -0.454 0.000 1.838 387 H HN 0.507 nan 8.280 nan 0.000 0.552 388 W N 1.419 122.584 121.300 -0.225 0.000 2.819 388 W HA 0.504 5.161 4.660 -0.005 0.000 0.337 388 W C -1.216 175.019 176.519 -0.473 0.000 1.077 388 W CA -0.842 56.295 57.345 -0.347 0.000 1.226 388 W CB 2.854 32.290 29.460 -0.040 0.000 1.419 388 W HN 0.264 nan 8.180 nan 0.000 0.502 389 V N 3.348 122.738 119.914 -0.872 0.000 2.487 389 V HA 0.446 4.563 4.120 -0.005 0.000 0.298 389 V C -0.796 175.103 176.094 -0.325 0.000 1.028 389 V CA -0.634 61.346 62.300 -0.534 0.000 0.860 389 V CB 1.532 32.899 31.823 -0.760 0.000 0.991 389 V HN 0.269 nan 8.190 nan 0.000 0.427 390 F N 2.162 122.109 119.950 -0.005 0.000 2.469 390 F HA 0.487 5.011 4.527 -0.005 0.000 0.332 390 F C 0.196 176.043 175.800 0.079 0.000 1.103 390 F CA -0.800 57.293 58.000 0.156 0.000 0.979 390 F CB 1.738 41.038 39.000 0.499 0.000 1.137 390 F HN 0.430 nan 8.300 nan 0.000 0.463 391 D N 4.035 124.560 120.400 0.208 0.000 2.467 391 D HA 0.230 4.867 4.640 -0.005 0.000 0.220 391 D C 0.372 176.797 176.300 0.208 0.000 1.103 391 D CA 0.287 54.342 54.000 0.090 0.000 0.886 391 D CB 0.234 41.053 40.800 0.032 0.000 1.025 391 D HN 0.504 nan 8.370 nan 0.000 0.514 392 E N 1.937 122.305 120.200 0.279 0.000 3.132 392 E HA -0.294 4.053 4.350 -0.005 0.000 0.362 392 E C 0.491 177.384 176.600 0.488 0.000 1.473 392 E CA 1.585 58.246 56.400 0.435 0.000 1.471 392 E CB -1.627 28.205 29.700 0.219 0.000 1.727 392 E HN 0.473 nan 8.360 nan 0.000 0.509 393 A N 0.466 123.415 122.820 0.215 0.000 2.307 393 A HA 0.234 4.551 4.320 -0.005 0.000 0.218 393 A C 0.800 178.571 177.584 0.311 0.000 1.228 393 A CA 1.040 53.123 52.037 0.077 0.000 0.857 393 A CB 0.188 18.995 19.000 -0.321 0.000 0.897 393 A HN 0.161 nan 8.150 nan 0.000 0.495 394 S N 0.535 116.431 115.700 0.326 0.000 2.422 394 S HA 0.496 4.963 4.470 -0.005 0.000 0.308 394 S C -0.370 174.231 174.600 0.002 0.000 1.097 394 S CA -0.615 57.690 58.200 0.174 0.000 1.099 394 S CB 0.204 63.446 63.200 0.071 0.000 0.976 394 S HN 0.423 nan 8.310 nan 0.000 0.471 395 L N 5.734 126.771 121.223 -0.309 0.000 2.455 395 L HA 0.322 4.659 4.340 -0.005 0.000 0.272 395 L C 0.472 177.158 176.870 -0.307 0.000 1.174 395 L CA 0.596 54.949 54.840 -0.813 0.000 0.869 395 L CB 0.275 41.953 42.059 -0.635 0.000 1.130 395 L HN 0.604 nan 8.230 nan 0.000 0.474 396 E N 5.647 125.694 120.200 -0.254 0.000 2.392 396 E HA 0.205 4.552 4.350 -0.005 0.000 0.256 396 E C -2.187 174.488 176.600 0.126 0.000 1.145 396 E CA -1.637 54.758 56.400 -0.009 0.000 0.929 396 E CB -0.096 29.634 29.700 0.049 0.000 0.998 396 E HN 0.507 nan 8.360 nan 0.000 0.442 397 P HA 0.065 nan 4.420 nan 0.000 0.268 397 P C 0.524 177.756 177.300 -0.113 0.000 1.205 397 P CA 0.766 63.862 63.100 -0.006 0.000 0.771 397 P CB 0.446 32.130 31.700 -0.027 0.000 0.858 398 G N 0.544 109.238 108.800 -0.177 0.000 2.179 398 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.260 398 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.260 398 G C -0.240 174.334 174.900 -0.544 0.000 0.977 398 G CA -0.293 44.599 45.100 -0.346 0.000 0.641 398 G HN 0.428 nan 8.290 nan 0.000 0.533 399 Y N 1.842 121.998 120.300 -0.241 0.000 2.335 399 Y HA 0.543 5.090 4.550 -0.005 0.000 0.323 399 Y C -1.119 174.591 175.900 -0.317 0.000 1.224 399 Y CA -1.779 56.094 58.100 -0.378 0.000 1.241 399 Y CB 0.850 39.083 38.460 -0.379 0.000 1.235 399 Y HN 0.030 nan 8.280 nan 0.000 0.492 400 P HA 0.219 nan 4.420 nan 0.000 0.274 400 P C -1.391 175.506 177.300 -0.672 0.000 1.231 400 P CA -0.436 62.137 63.100 -0.879 0.000 0.790 400 P CB 1.308 32.222 31.700 -1.310 0.000 0.951 401 K N 0.688 120.668 120.400 -0.699 0.000 2.385 401 K HA 0.377 4.694 4.320 -0.005 0.000 0.248 401 K C 0.136 176.565 176.600 -0.285 0.000 0.955 401 K CA -0.870 55.106 56.287 -0.519 0.000 0.816 401 K CB 1.376 33.568 32.500 -0.512 0.000 1.250 401 K HN 0.537 nan 8.250 nan 0.000 0.434 402 H N 1.661 120.692 119.070 -0.064 0.000 2.771 402 H HA 0.046 4.598 4.556 -0.005 0.000 0.364 402 H C 1.506 176.911 175.328 0.128 0.000 1.133 402 H CA 0.501 56.556 56.048 0.012 0.000 1.423 402 H CB 0.826 30.572 29.762 -0.027 0.000 1.425 402 H HN 0.555 nan 8.280 nan 0.000 0.606 403 I N 1.301 121.983 120.570 0.187 0.000 2.264 403 I HA -0.332 3.835 4.170 -0.005 0.000 0.248 403 I C 2.446 178.499 176.117 -0.108 0.000 1.111 403 I CA 1.568 62.837 61.300 -0.052 0.000 1.382 403 I CB -0.193 37.739 38.000 -0.115 0.000 1.060 403 I HN 0.582 nan 8.210 nan 0.000 0.418 404 K N 0.551 120.937 120.400 -0.022 0.000 2.360 404 K HA -0.159 4.158 4.320 -0.005 0.000 0.201 404 K C 1.448 178.062 176.600 0.023 0.000 1.046 404 K CA 1.150 57.419 56.287 -0.031 0.000 0.945 404 K CB -0.146 32.336 32.500 -0.031 0.000 0.750 404 K HN 0.236 nan 8.250 nan 0.000 0.464 405 E N 0.862 121.114 120.200 0.086 0.000 2.358 405 E HA -0.081 4.266 4.350 -0.005 0.000 0.195 405 E C 1.751 178.438 176.600 0.145 0.000 1.010 405 E CA 0.385 56.854 56.400 0.115 0.000 0.856 405 E CB -0.051 29.725 29.700 0.127 0.000 0.795 405 E HN 0.291 nan 8.360 nan 0.000 0.504 406 L N -0.375 120.889 121.223 0.069 0.000 2.109 406 L HA 0.094 4.431 4.340 -0.005 0.000 0.207 406 L C 0.951 177.948 176.870 0.213 0.000 1.086 406 L CA 1.583 56.458 54.840 0.058 0.000 0.760 406 L CB 0.001 41.873 42.059 -0.312 0.000 0.910 406 L HN 0.107 nan 8.230 nan 0.000 0.437 407 G N -1.691 107.198 108.800 0.148 0.000 2.322 407 G HA2 0.236 4.193 3.960 -0.005 0.000 0.295 407 G HA3 0.236 4.193 3.960 -0.005 0.000 0.295 407 G C -1.505 173.509 174.900 0.192 0.000 1.369 407 G CA -0.756 44.540 45.100 0.327 0.000 0.821 407 G HN 0.128 nan 8.290 nan 0.000 0.536 408 R N -0.693 119.936 120.500 0.214 0.000 2.500 408 R HA 0.528 4.865 4.340 -0.005 0.000 0.275 408 R C 1.275 177.658 176.300 0.138 0.000 1.051 408 R CA 1.020 57.194 56.100 0.123 0.000 1.088 408 R CB 0.852 31.208 30.300 0.093 0.000 1.063 408 R HN 2.176 nan 8.270 nan 0.000 0.511 409 G N 2.145 110.990 108.800 0.075 0.000 2.148 409 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.254 409 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.254 409 G C -0.145 174.767 174.900 0.021 0.000 0.981 409 G CA 0.261 45.418 45.100 0.095 0.000 0.670 409 G HN 0.393 nan 8.290 nan 0.000 0.528 410 L N 0.277 121.415 121.223 -0.142 0.000 2.416 410 L HA 0.520 4.857 4.340 -0.005 0.000 0.262 410 L C -1.481 175.127 176.870 -0.437 0.000 1.093 410 L CA -2.347 52.234 54.840 -0.432 0.000 0.801 410 L CB 0.574 42.319 42.059 -0.524 0.000 1.191 410 L HN -0.128 nan 8.230 nan 0.000 0.459 411 P HA -0.012 nan 4.420 nan 0.000 0.268 411 P C 0.345 177.499 177.300 -0.244 0.000 1.208 411 P CA 0.016 62.887 63.100 -0.381 0.000 0.777 411 P CB 0.510 31.965 31.700 -0.408 0.000 0.875 412 T N -3.238 111.233 114.554 -0.137 0.000 3.060 412 T HA 0.012 4.359 4.350 -0.005 0.000 0.249 412 T C 0.747 175.406 174.700 -0.067 0.000 1.079 412 T CA 0.460 62.501 62.100 -0.099 0.000 1.013 412 T CB -0.290 68.537 68.868 -0.069 0.000 0.975 412 T HN 0.367 nan 8.240 nan 0.000 0.518 413 D N 1.790 122.153 120.400 -0.063 0.000 2.725 413 D HA 0.176 4.813 4.640 -0.005 0.000 0.269 413 D C 0.706 176.995 176.300 -0.018 0.000 1.018 413 D CA 0.507 54.492 54.000 -0.025 0.000 0.956 413 D CB 0.037 40.831 40.800 -0.009 0.000 1.141 413 D HN 0.688 nan 8.370 nan 0.000 0.478 414 K N -1.321 119.044 120.400 -0.058 0.000 2.711 414 K HA 0.441 4.758 4.320 -0.005 0.000 0.294 414 K C -1.740 174.768 176.600 -0.153 0.000 1.037 414 K CA -0.886 55.366 56.287 -0.058 0.000 0.858 414 K CB 1.025 33.533 32.500 0.013 0.000 1.521 414 K HN -0.140 nan 8.250 nan 0.000 0.386 415 I N 2.236 122.681 120.570 -0.209 0.000 2.406 415 I HA 0.166 4.333 4.170 -0.005 0.000 0.290 415 I C 0.002 176.059 176.117 -0.101 0.000 0.999 415 I CA -0.398 60.720 61.300 -0.304 0.000 1.124 415 I CB 1.386 38.912 38.000 -0.791 0.000 1.289 415 I HN 0.747 nan 8.210 nan 0.000 0.441 416 D N 4.499 124.904 120.400 0.008 0.000 2.162 416 D HA 0.155 4.792 4.640 -0.005 0.000 0.203 416 D C 0.672 177.048 176.300 0.128 0.000 0.967 416 D CA 1.035 55.087 54.000 0.087 0.000 0.840 416 D CB 0.720 41.586 40.800 0.110 0.000 0.972 416 D HN 0.632 nan 8.370 nan 0.000 0.482 417 A N -0.537 122.388 122.820 0.174 0.000 2.574 417 A HA 0.727 5.044 4.320 -0.005 0.000 0.297 417 A C -1.595 176.148 177.584 0.264 0.000 1.062 417 A CA -0.325 51.837 52.037 0.209 0.000 0.686 417 A CB 1.821 20.912 19.000 0.153 0.000 1.285 417 A HN 0.043 nan 8.150 nan 0.000 0.403 418 A N 0.813 123.727 122.820 0.157 0.000 2.343 418 A HA 0.727 5.044 4.320 -0.005 0.000 0.308 418 A C -1.398 176.143 177.584 -0.072 0.000 1.092 418 A CA -0.401 51.598 52.037 -0.063 0.000 0.751 418 A CB 1.074 19.925 19.000 -0.249 0.000 1.203 418 A HN 1.863 nan 8.150 nan 0.000 0.452 419 L N 3.068 124.245 121.223 -0.078 0.000 2.372 419 L HA 0.687 5.024 4.340 -0.005 0.000 0.274 419 L C -1.346 175.671 176.870 0.246 0.000 0.988 419 L CA -0.531 54.397 54.840 0.147 0.000 0.833 419 L CB 1.126 43.336 42.059 0.253 0.000 1.236 419 L HN 0.606 nan 8.230 nan 0.000 0.410 420 F N 5.747 125.849 119.950 0.254 0.000 2.424 420 F HA 0.270 4.794 4.527 -0.005 0.000 0.356 420 F C -0.549 175.479 175.800 0.380 0.000 1.110 420 F CA -0.522 57.668 58.000 0.317 0.000 1.161 420 F CB 0.518 39.738 39.000 0.366 0.000 1.115 420 F HN 0.592 nan 8.300 nan 0.000 0.507 421 W N 9.983 131.000 121.300 -0.471 0.000 2.318 421 W HA 0.121 4.778 4.660 -0.006 0.000 0.362 421 W C 0.350 176.450 176.519 -0.697 0.000 0.978 421 W CA -0.577 56.596 57.345 -0.287 0.000 1.509 421 W CB 0.875 30.414 29.460 0.132 0.000 1.437 421 W HN 0.754 nan 8.180 nan 0.000 0.361 422 M N 4.556 123.675 119.600 -0.801 0.000 2.108 422 M HA -0.232 4.245 4.480 -0.005 0.000 0.257 422 M C -0.621 175.497 176.300 -0.303 0.000 1.071 422 M CA 2.123 57.112 55.300 -0.519 0.000 1.093 422 M CB -1.827 30.659 32.600 -0.190 0.000 1.345 422 M HN 0.102 nan 8.290 nan 0.000 0.403 423 P HA -0.142 nan 4.420 nan 0.000 0.215 423 P C 0.581 177.919 177.300 0.064 0.000 1.153 423 P CA 1.512 64.539 63.100 -0.120 0.000 0.853 423 P CB -0.208 31.415 31.700 -0.128 0.000 0.788 424 N N -3.018 115.796 118.700 0.190 0.000 2.197 424 N HA 0.156 4.893 4.740 -0.005 0.000 0.201 424 N C 1.159 176.732 175.510 0.105 0.000 1.148 424 N CA 0.620 53.775 53.050 0.175 0.000 0.883 424 N CB -0.427 38.202 38.487 0.237 0.000 1.012 424 N HN 0.132 nan 8.380 nan 0.000 0.507 425 G N -0.131 108.687 108.800 0.030 0.000 2.179 425 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.260 425 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.260 425 G C -0.160 174.854 174.900 0.190 0.000 0.977 425 G CA 0.479 45.667 45.100 0.148 0.000 0.641 425 G HN 0.475 nan 8.290 nan 0.000 0.533 426 K N 0.123 120.543 120.400 0.033 0.000 2.109 426 K HA 0.634 4.951 4.320 -0.005 0.000 0.243 426 K C -0.200 176.353 176.600 -0.078 0.000 1.006 426 K CA -0.210 56.043 56.287 -0.057 0.000 0.917 426 K CB 1.025 33.374 32.500 -0.251 0.000 1.081 426 K HN 0.078 nan 8.250 nan 0.000 0.468 427 T N 1.217 115.677 114.554 -0.158 0.000 2.829 427 T HA 0.373 4.720 4.350 -0.005 0.000 0.280 427 T C -1.244 173.064 174.700 -0.653 0.000 0.999 427 T CA -0.587 61.362 62.100 -0.253 0.000 0.983 427 T CB 0.397 69.135 68.868 -0.216 0.000 0.968 427 T HN 0.266 nan 8.240 nan 0.000 0.446 428 Y N 1.640 121.701 120.300 -0.399 0.000 2.328 428 Y HA 0.550 5.097 4.550 -0.005 0.000 0.337 428 Y C -0.377 175.092 175.900 -0.718 0.000 0.966 428 Y CA -1.029 56.802 58.100 -0.449 0.000 1.136 428 Y CB 0.928 39.207 38.460 -0.302 0.000 1.170 428 Y HN 0.565 nan 8.280 nan 0.000 0.470 429 F N 3.688 123.513 119.950 -0.208 0.000 2.436 429 F HA 0.507 5.031 4.527 -0.006 0.000 0.340 429 F C -0.690 174.955 175.800 -0.258 0.000 1.113 429 F CA -0.903 56.949 58.000 -0.247 0.000 1.022 429 F CB 0.901 39.715 39.000 -0.311 0.000 1.128 429 F HN 0.284 nan 8.300 nan 0.000 0.466 430 F N 2.169 122.238 119.950 0.199 0.000 2.450 430 F HA 0.712 5.236 4.527 -0.004 0.000 0.332 430 F C -0.095 175.779 175.800 0.124 0.000 1.093 430 F CA -0.889 57.205 58.000 0.157 0.000 1.003 430 F CB 1.850 40.859 39.000 0.014 0.000 1.151 430 F HN 0.263 nan 8.300 nan 0.000 0.474 431 R N 1.749 122.438 120.500 0.314 0.000 2.549 431 R HA 0.552 4.889 4.340 -0.005 0.000 0.291 431 R C 0.071 176.475 176.300 0.173 0.000 1.164 431 R CA 0.210 56.429 56.100 0.199 0.000 0.973 431 R CB 0.912 31.310 30.300 0.164 0.000 1.210 431 R HN 0.911 nan 8.270 nan 0.000 0.422 432 G N 3.930 112.798 108.800 0.114 0.000 2.591 432 G HA2 -0.425 3.532 3.960 -0.005 0.000 0.298 432 G HA3 -0.425 3.532 3.960 -0.005 0.000 0.298 432 G C -0.038 174.907 174.900 0.074 0.000 1.195 432 G CA 0.534 45.680 45.100 0.077 0.000 0.989 432 G HN 0.917 nan 8.290 nan 0.000 0.551 433 N N 1.170 119.910 118.700 0.066 0.000 2.279 433 N HA 0.255 4.992 4.740 -0.005 0.000 0.226 433 N C 0.090 175.657 175.510 0.095 0.000 1.126 433 N CA 0.348 53.433 53.050 0.059 0.000 0.846 433 N CB 0.529 39.034 38.487 0.029 0.000 1.050 433 N HN 0.539 nan 8.380 nan 0.000 0.502 434 K N 0.564 121.040 120.400 0.128 0.000 2.395 434 K HA 0.368 4.685 4.320 -0.005 0.000 0.247 434 K C -1.055 175.661 176.600 0.193 0.000 0.973 434 K CA -0.653 55.687 56.287 0.088 0.000 0.828 434 K CB 1.870 34.338 32.500 -0.054 0.000 1.272 434 K HN 0.258 nan 8.250 nan 0.000 0.439 435 Y N -1.624 118.622 120.300 -0.088 0.000 2.562 435 Y HA 0.634 5.181 4.550 -0.005 0.000 0.345 435 Y C -1.606 174.230 175.900 -0.106 0.000 1.045 435 Y CA -1.244 56.781 58.100 -0.125 0.000 1.028 435 Y CB 1.085 39.329 38.460 -0.359 0.000 1.297 435 Y HN 0.478 nan 8.280 nan 0.000 0.463 436 Y N 2.048 122.312 120.300 -0.059 0.000 2.376 436 Y HA 0.546 5.093 4.550 -0.006 0.000 0.340 436 Y C -0.077 175.705 175.900 -0.197 0.000 0.965 436 Y CA -1.088 56.963 58.100 -0.083 0.000 1.078 436 Y CB 2.092 40.575 38.460 0.038 0.000 1.193 436 Y HN 0.653 nan 8.280 nan 0.000 0.452 437 R N 3.680 123.842 120.500 -0.563 0.000 2.207 437 R HA 0.353 4.690 4.340 -0.005 0.000 0.334 437 R C -1.742 174.352 176.300 -0.343 0.000 1.013 437 R CA -0.434 55.255 56.100 -0.684 0.000 0.858 437 R CB 0.355 29.958 30.300 -1.161 0.000 1.094 437 R HN 0.631 nan 8.270 nan 0.000 0.457 438 F N 4.552 124.288 119.950 -0.358 0.000 2.436 438 F HA 0.326 4.850 4.527 -0.005 0.000 0.340 438 F C -0.409 175.318 175.800 -0.121 0.000 1.113 438 F CA -1.017 56.907 58.000 -0.127 0.000 1.022 438 F CB 1.228 40.280 39.000 0.087 0.000 1.128 438 F HN 0.432 nan 8.300 nan 0.000 0.466 439 N N 5.255 123.566 118.700 -0.648 0.000 2.439 439 N HA 0.042 4.779 4.740 -0.005 0.000 0.249 439 N C 0.782 175.840 175.510 -0.752 0.000 1.003 439 N CA 0.175 52.928 53.050 -0.494 0.000 0.942 439 N CB 0.913 39.208 38.487 -0.319 0.000 1.115 439 N HN 0.959 nan 8.380 nan 0.000 0.505 440 E N 2.605 122.586 120.200 -0.364 0.000 2.110 440 E HA -0.208 4.139 4.350 -0.005 0.000 0.193 440 E C 0.383 176.920 176.600 -0.105 0.000 0.988 440 E CA 1.389 57.706 56.400 -0.137 0.000 0.804 440 E CB 0.408 30.191 29.700 0.138 0.000 0.745 440 E HN 0.572 nan 8.360 nan 0.000 0.458 441 E N 0.205 120.348 120.200 -0.096 0.000 2.072 441 E HA -0.088 4.259 4.350 -0.005 0.000 0.191 441 E C 1.841 178.395 176.600 -0.077 0.000 0.985 441 E CA 0.841 57.210 56.400 -0.053 0.000 0.801 441 E CB 0.024 29.705 29.700 -0.031 0.000 0.750 441 E HN 0.286 nan 8.360 nan 0.000 0.452 442 L N -0.172 120.968 121.223 -0.139 0.000 2.558 442 L HA 0.188 4.525 4.340 -0.005 0.000 0.225 442 L C 0.028 176.816 176.870 -0.137 0.000 1.128 442 L CA -0.019 54.749 54.840 -0.119 0.000 0.868 442 L CB -0.150 41.838 42.059 -0.120 0.000 1.006 442 L HN 0.045 nan 8.230 nan 0.000 0.454 443 R N -0.023 120.334 120.500 -0.238 0.000 3.333 443 R HA -0.156 4.181 4.340 -0.005 0.000 0.256 443 R C -0.320 175.958 176.300 -0.037 0.000 1.010 443 R CA 0.425 56.454 56.100 -0.119 0.000 0.680 443 R CB -1.857 28.499 30.300 0.092 0.000 1.102 443 R HN 0.403 nan 8.270 nan 0.000 0.440 444 A N -0.800 121.833 122.820 -0.312 0.000 2.594 444 A HA 0.554 4.871 4.320 -0.005 0.000 0.296 444 A C -0.363 177.223 177.584 0.005 0.000 1.061 444 A CA -0.676 51.375 52.037 0.023 0.000 0.689 444 A CB 1.563 20.571 19.000 0.013 0.000 1.280 444 A HN 0.029 nan 8.150 nan 0.000 0.406 445 V N 2.756 122.819 119.914 0.249 0.000 2.637 445 V HA 0.153 4.270 4.120 -0.005 0.000 0.296 445 V C 0.280 176.429 176.094 0.092 0.000 1.046 445 V CA -0.215 62.217 62.300 0.220 0.000 1.066 445 V CB 0.793 32.798 31.823 0.305 0.000 0.968 445 V HN 0.879 nan 8.190 nan 0.000 0.483 446 D N 2.246 122.649 120.400 0.005 0.000 2.362 446 D HA 0.046 4.683 4.640 -0.005 0.000 0.238 446 D C 0.519 176.954 176.300 0.225 0.000 1.212 446 D CA 0.242 54.287 54.000 0.075 0.000 0.902 446 D CB 0.666 41.493 40.800 0.045 0.000 1.180 446 D HN 0.595 nan 8.370 nan 0.000 0.445 447 S N 0.120 115.917 115.700 0.162 0.000 2.568 447 S HA -0.037 4.430 4.470 -0.005 0.000 0.282 447 S C 0.321 174.980 174.600 0.098 0.000 1.338 447 S CA 0.159 58.426 58.200 0.112 0.000 1.045 447 S CB 0.110 63.342 63.200 0.054 0.000 0.873 447 S HN 0.468 nan 8.310 nan 0.000 0.516 448 E N 0.290 120.485 120.200 -0.008 0.000 3.070 448 E HA -0.216 4.131 4.350 -0.005 0.000 0.285 448 E C -1.222 175.158 176.600 -0.368 0.000 0.972 448 E CA 0.825 57.127 56.400 -0.163 0.000 0.915 448 E CB -1.678 27.899 29.700 -0.205 0.000 1.466 448 E HN 0.636 nan 8.360 nan 0.000 0.432 449 Y N -0.049 120.176 120.300 -0.125 0.000 2.509 449 Y HA 0.438 4.985 4.550 -0.005 0.000 0.341 449 Y C -1.701 174.065 175.900 -0.223 0.000 1.038 449 Y CA -2.125 55.834 58.100 -0.234 0.000 1.089 449 Y CB 0.890 39.237 38.460 -0.188 0.000 1.241 449 Y HN -0.156 nan 8.280 nan 0.000 0.468 450 P HA 0.198 nan 4.420 nan 0.000 0.272 450 P C -1.302 175.708 177.300 -0.483 0.000 1.230 450 P CA -0.309 62.407 63.100 -0.640 0.000 0.788 450 P CB 1.375 32.361 31.700 -1.190 0.000 0.949 451 K N 0.871 120.924 120.400 -0.578 0.000 2.306 451 K HA 0.292 4.609 4.320 -0.005 0.000 0.236 451 K C 0.256 176.768 176.600 -0.148 0.000 1.013 451 K CA -0.948 55.079 56.287 -0.434 0.000 0.857 451 K CB 1.054 33.220 32.500 -0.558 0.000 1.214 451 K HN 0.361 nan 8.250 nan 0.000 0.449 452 N N 2.095 120.800 118.700 0.009 0.000 2.468 452 N HA -0.042 4.694 4.740 -0.005 0.000 0.265 452 N C 0.705 176.402 175.510 0.311 0.000 1.199 452 N CA 0.317 53.432 53.050 0.108 0.000 0.928 452 N CB 0.563 39.081 38.487 0.051 0.000 1.059 452 N HN 0.650 nan 8.380 nan 0.000 0.467 453 I N 3.576 124.322 120.570 0.292 0.000 2.657 453 I HA -0.213 3.954 4.170 -0.005 0.000 0.261 453 I C 1.509 177.744 176.117 0.195 0.000 1.212 453 I CA 1.068 62.563 61.300 0.326 0.000 1.453 453 I CB 0.122 38.227 38.000 0.175 0.000 1.092 453 I HN 0.542 nan 8.210 nan 0.000 0.452 454 K N -0.135 120.334 120.400 0.116 0.000 2.519 454 K HA -0.085 4.232 4.320 -0.005 0.000 0.196 454 K C 1.797 178.420 176.600 0.039 0.000 1.041 454 K CA 0.624 56.941 56.287 0.051 0.000 0.954 454 K CB 0.042 32.557 32.500 0.026 0.000 0.774 454 K HN 0.285 nan 8.250 nan 0.000 0.480 455 V N 0.097 120.044 119.914 0.055 0.000 2.490 455 V HA -0.188 3.929 4.120 -0.005 0.000 0.250 455 V C 0.581 176.517 176.094 -0.263 0.000 1.061 455 V CA 1.180 63.416 62.300 -0.106 0.000 1.064 455 V CB -0.296 31.454 31.823 -0.122 0.000 0.670 455 V HN 0.380 nan 8.190 nan 0.000 0.461 456 W N 1.330 122.497 121.300 -0.222 0.000 2.072 456 W HA 0.370 5.027 4.660 -0.005 0.000 0.413 456 W C 0.594 177.051 176.519 -0.102 0.000 0.865 456 W CA -0.746 56.432 57.345 -0.279 0.000 1.579 456 W CB -0.600 28.441 29.460 -0.699 0.000 1.720 456 W HN 0.149 nan 8.180 nan 0.000 0.301 457 E N 1.440 121.768 120.200 0.213 0.000 2.585 457 E HA 0.195 4.542 4.350 -0.005 0.000 0.252 457 E C 1.461 178.169 176.600 0.180 0.000 0.981 457 E CA 1.388 57.875 56.400 0.145 0.000 0.943 457 E CB 0.155 29.907 29.700 0.086 0.000 0.923 457 E HN 0.750 nan 8.360 nan 0.000 0.486 458 G N 4.433 113.271 108.800 0.064 0.000 2.213 458 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.236 458 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.236 458 G C 0.195 175.029 174.900 -0.110 0.000 0.991 458 G CA 0.017 45.154 45.100 0.061 0.000 0.629 458 G HN 0.518 nan 8.290 nan 0.000 0.517 459 I N 3.431 123.822 120.570 -0.299 0.000 2.529 459 I HA 0.307 4.474 4.170 -0.005 0.000 0.284 459 I C -1.075 174.621 176.117 -0.703 0.000 1.082 459 I CA -2.587 58.261 61.300 -0.754 0.000 1.406 459 I CB 0.273 37.610 38.000 -1.106 0.000 1.405 459 I HN 0.058 nan 8.210 nan 0.000 0.548 460 P HA 0.211 nan 4.420 nan 0.000 0.274 460 P C -0.428 176.592 177.300 -0.467 0.000 1.237 460 P CA -0.501 62.206 63.100 -0.655 0.000 0.793 460 P CB 1.013 32.188 31.700 -0.876 0.000 0.977 461 E N 0.032 120.071 120.200 -0.267 0.000 2.392 461 E HA 0.130 4.477 4.350 -0.005 0.000 0.259 461 E C 0.151 176.664 176.600 -0.146 0.000 1.108 461 E CA -0.256 56.048 56.400 -0.160 0.000 0.916 461 E CB -0.004 29.649 29.700 -0.078 0.000 0.989 461 E HN 0.331 nan 8.360 nan 0.000 0.432 462 S N 1.020 116.679 115.700 -0.068 0.000 3.550 462 S HA -0.117 4.350 4.470 -0.005 0.000 0.372 462 S C -2.211 172.356 174.600 -0.055 0.000 0.966 462 S CA 0.211 58.397 58.200 -0.023 0.000 1.229 462 S CB -1.513 61.687 63.200 0.000 0.000 0.917 462 S HN 0.442 nan 8.310 nan 0.000 0.496 463 P HA 0.273 nan 4.420 nan 0.000 0.271 463 P C 0.528 177.861 177.300 0.056 0.000 1.218 463 P CA -0.298 62.740 63.100 -0.102 0.000 0.780 463 P CB 0.756 32.345 31.700 -0.185 0.000 0.901 464 R N 0.712 121.307 120.500 0.159 0.000 2.290 464 R HA 0.361 4.698 4.340 -0.005 0.000 0.197 464 R C 0.964 177.485 176.300 0.369 0.000 0.913 464 R CA 0.331 56.602 56.100 0.286 0.000 1.040 464 R CB -0.013 30.529 30.300 0.404 0.000 0.992 464 R HN 0.725 nan 8.270 nan 0.000 0.500 465 G N -1.171 107.852 108.800 0.370 0.000 2.703 465 G HA2 0.475 4.432 3.960 -0.005 0.000 0.294 465 G HA3 0.475 4.432 3.960 -0.005 0.000 0.294 465 G C -1.414 173.565 174.900 0.133 0.000 1.451 465 G CA -0.401 44.917 45.100 0.363 0.000 0.869 465 G HN 0.036 nan 8.290 nan 0.000 0.516 466 S N -0.558 115.157 115.700 0.024 0.000 2.543 466 S HA 0.862 5.329 4.470 -0.005 0.000 0.271 466 S C -1.059 173.460 174.600 -0.136 0.000 1.148 466 S CA -0.947 56.967 58.200 -0.477 0.000 0.914 466 S CB 1.219 63.982 63.200 -0.729 0.000 1.096 466 S HN 1.885 nan 8.310 nan 0.000 0.471 467 F N -0.504 119.385 119.950 -0.101 0.000 2.688 467 F HA 0.668 5.192 4.527 -0.006 0.000 0.308 467 F C -0.883 174.993 175.800 0.127 0.000 1.117 467 F CA -1.335 56.703 58.000 0.063 0.000 0.976 467 F CB 1.448 40.509 39.000 0.102 0.000 1.291 467 F HN 0.738 nan 8.300 nan 0.000 0.439 468 M N 2.621 122.423 119.600 0.337 0.000 2.277 468 M HA 0.682 5.159 4.480 -0.005 0.000 0.350 468 M C 0.431 176.939 176.300 0.346 0.000 1.180 468 M CA -0.164 55.284 55.300 0.246 0.000 1.103 468 M CB 1.449 34.091 32.600 0.070 0.000 1.577 468 M HN 1.045 nan 8.290 nan 0.000 0.459 469 G N 1.491 110.518 108.800 0.377 0.000 2.594 469 G HA2 0.160 4.117 3.960 -0.005 0.000 0.243 469 G HA3 0.160 4.117 3.960 -0.005 0.000 0.243 469 G C 0.799 175.820 174.900 0.202 0.000 1.229 469 G CA -0.028 45.288 45.100 0.360 0.000 0.843 469 G HN 0.992 nan 8.290 nan 0.000 0.578 470 S N -0.093 115.702 115.700 0.158 0.000 2.400 470 S HA -0.207 4.260 4.470 -0.005 0.000 0.232 470 S C 1.496 176.147 174.600 0.084 0.000 1.025 470 S CA 1.786 60.053 58.200 0.110 0.000 0.993 470 S CB -0.239 63.013 63.200 0.086 0.000 0.808 470 S HN 0.708 nan 8.310 nan 0.000 0.478 471 D N 0.639 121.093 120.400 0.090 0.000 2.328 471 D HA 0.099 4.736 4.640 -0.005 0.000 0.226 471 D C 0.536 176.838 176.300 0.002 0.000 1.066 471 D CA 0.373 54.404 54.000 0.051 0.000 0.861 471 D CB -0.767 40.073 40.800 0.066 0.000 0.912 471 D HN 0.628 nan 8.370 nan 0.000 0.521 472 E N -1.587 118.609 120.200 -0.006 0.000 3.799 472 E HA -0.248 4.099 4.350 -0.005 0.000 0.320 472 E C 1.121 177.623 176.600 -0.164 0.000 0.760 472 E CA 0.691 57.025 56.400 -0.110 0.000 1.153 472 E CB -1.545 28.062 29.700 -0.154 0.000 1.589 472 E HN 0.288 nan 8.360 nan 0.000 0.448 473 V N -0.581 119.249 119.914 -0.140 0.000 2.307 473 V HA -0.092 4.025 4.120 -0.005 0.000 0.245 473 V C 1.034 176.790 176.094 -0.562 0.000 1.045 473 V CA 1.941 64.018 62.300 -0.372 0.000 1.024 473 V CB -0.272 31.292 31.823 -0.432 0.000 0.651 473 V HN 0.147 nan 8.190 nan 0.000 0.449 474 F N -1.275 118.670 119.950 -0.009 0.000 2.579 474 F HA 0.598 5.123 4.527 -0.004 0.000 0.324 474 F C 0.222 175.949 175.800 -0.122 0.000 1.058 474 F CA -0.600 57.340 58.000 -0.100 0.000 0.944 474 F CB 1.848 40.694 39.000 -0.257 0.000 1.245 474 F HN -0.325 nan 8.300 nan 0.000 0.477 475 T N 0.767 115.381 114.554 0.100 0.000 2.863 475 T HA 0.512 4.859 4.350 -0.005 0.000 0.285 475 T C -1.572 172.972 174.700 -0.261 0.000 1.009 475 T CA -0.625 61.488 62.100 0.021 0.000 0.989 475 T CB 0.836 69.858 68.868 0.257 0.000 1.004 475 T HN 0.258 nan 8.240 nan 0.000 0.455 476 Y N 1.339 121.516 120.300 -0.205 0.000 2.393 476 Y HA 0.644 5.190 4.550 -0.006 0.000 0.341 476 Y C -0.586 174.982 175.900 -0.552 0.000 0.988 476 Y CA -1.158 56.843 58.100 -0.165 0.000 1.078 476 Y CB 1.208 39.609 38.460 -0.100 0.000 1.203 476 Y HN 0.529 nan 8.280 nan 0.000 0.453 477 F N 2.580 122.612 119.950 0.137 0.000 2.495 477 F HA 0.388 4.912 4.527 -0.006 0.000 0.327 477 F C -0.667 175.382 175.800 0.415 0.000 1.103 477 F CA -1.247 56.782 58.000 0.049 0.000 0.949 477 F CB 1.244 40.124 39.000 -0.200 0.000 1.142 477 F HN 0.413 nan 8.300 nan 0.000 0.457 478 Y N 3.752 124.317 120.300 0.443 0.000 2.377 478 Y HA 0.645 5.192 4.550 -0.005 0.000 0.339 478 Y C -0.902 175.268 175.900 0.450 0.000 1.011 478 Y CA -0.950 57.481 58.100 0.552 0.000 1.093 478 Y CB 1.301 40.133 38.460 0.619 0.000 1.201 478 Y HN 0.629 nan 8.280 nan 0.000 0.455 479 K N 3.898 123.938 120.400 -0.600 0.000 2.570 479 K HA 0.405 4.722 4.320 -0.005 0.000 0.256 479 K C -0.373 176.004 176.600 -0.372 0.000 0.939 479 K CA -0.181 55.853 56.287 -0.423 0.000 0.833 479 K CB 1.215 33.677 32.500 -0.063 0.000 1.318 479 K HN 1.087 nan 8.250 nan 0.000 0.433 480 G N 4.111 112.752 108.800 -0.264 0.000 2.357 480 G HA2 -0.324 3.633 3.960 -0.005 0.000 0.282 480 G HA3 -0.324 3.633 3.960 -0.005 0.000 0.282 480 G C 0.090 174.970 174.900 -0.034 0.000 0.910 480 G CA 1.229 46.295 45.100 -0.057 0.000 1.267 480 G HN 1.117 nan 8.290 nan 0.000 0.476 481 N N -2.299 116.440 118.700 0.066 0.000 2.863 481 N HA -0.199 4.538 4.740 -0.005 0.000 0.245 481 N C 0.566 176.147 175.510 0.117 0.000 1.001 481 N CA 1.787 54.950 53.050 0.189 0.000 0.901 481 N CB -0.409 38.105 38.487 0.046 0.000 1.124 481 N HN 0.763 nan 8.380 nan 0.000 0.582 482 K N -0.157 120.231 120.400 -0.020 0.000 2.400 482 K HA 0.624 4.941 4.320 -0.005 0.000 0.246 482 K C -1.073 175.503 176.600 -0.040 0.000 0.995 482 K CA -0.813 55.382 56.287 -0.153 0.000 0.840 482 K CB 1.580 33.824 32.500 -0.426 0.000 1.293 482 K HN 0.155 nan 8.250 nan 0.000 0.445 483 Y N -2.271 117.800 120.300 -0.382 0.000 2.562 483 Y HA 0.594 5.140 4.550 -0.005 0.000 0.345 483 Y C -1.739 174.137 175.900 -0.041 0.000 1.045 483 Y CA -1.277 56.801 58.100 -0.037 0.000 1.028 483 Y CB 1.297 39.557 38.460 -0.333 0.000 1.297 483 Y HN 0.495 nan 8.280 nan 0.000 0.463 484 W N 3.126 124.542 121.300 0.194 0.000 2.600 484 W HA 0.422 5.078 4.660 -0.006 0.000 0.325 484 W C -0.752 175.789 176.519 0.036 0.000 1.034 484 W CA -1.037 56.341 57.345 0.056 0.000 1.226 484 W CB 2.535 32.038 29.460 0.072 0.000 1.379 484 W HN 0.593 nan 8.180 nan 0.000 0.466 485 K N 3.568 123.737 120.400 -0.386 0.000 2.262 485 K HA 0.256 4.573 4.320 -0.005 0.000 0.282 485 K C -1.272 175.245 176.600 -0.138 0.000 1.066 485 K CA -0.388 55.624 56.287 -0.457 0.000 0.901 485 K CB 0.558 32.450 32.500 -1.012 0.000 1.089 485 K HN 0.294 nan 8.250 nan 0.000 0.476 486 F N 4.256 124.176 119.950 -0.050 0.000 2.411 486 F HA 0.258 4.782 4.527 -0.006 0.000 0.352 486 F C -0.106 175.855 175.800 0.269 0.000 1.123 486 F CA -0.847 57.252 58.000 0.165 0.000 1.044 486 F CB 0.958 40.173 39.000 0.358 0.000 1.135 486 F HN 0.561 nan 8.300 nan 0.000 0.461 487 N N 5.064 123.642 118.700 -0.203 0.000 2.399 487 N HA 0.037 4.774 4.740 -0.005 0.000 0.259 487 N C 0.744 176.014 175.510 -0.400 0.000 1.160 487 N CA -0.263 52.671 53.050 -0.194 0.000 0.946 487 N CB 0.351 38.751 38.487 -0.145 0.000 1.156 487 N HN 0.597 nan 8.380 nan 0.000 0.489 488 N N 2.054 120.675 118.700 -0.131 0.000 2.166 488 N HA -0.192 4.545 4.740 -0.005 0.000 0.186 488 N C 1.282 176.824 175.510 0.054 0.000 1.019 488 N CA 0.977 54.108 53.050 0.135 0.000 0.856 488 N CB -0.075 38.475 38.487 0.105 0.000 0.993 488 N HN 0.670 nan 8.380 nan 0.000 0.426 489 Q N 1.224 120.973 119.800 -0.085 0.000 2.123 489 Q HA 0.060 4.397 4.340 -0.005 0.000 0.199 489 Q C 1.333 177.277 176.000 -0.093 0.000 0.966 489 Q CA 1.452 57.219 55.803 -0.061 0.000 0.845 489 Q CB 0.123 28.806 28.738 -0.091 0.000 0.907 489 Q HN 0.259 nan 8.270 nan 0.000 0.439 490 K N -0.713 119.588 120.400 -0.164 0.000 2.361 490 K HA 0.084 4.401 4.320 -0.005 0.000 0.196 490 K C -0.024 176.434 176.600 -0.237 0.000 1.039 490 K CA 0.346 56.529 56.287 -0.173 0.000 1.001 490 K CB 0.317 32.717 32.500 -0.168 0.000 0.795 490 K HN 0.142 nan 8.250 nan 0.000 0.495 491 L N 1.121 122.123 121.223 -0.367 0.000 3.548 491 L HA -0.232 4.105 4.340 -0.005 0.000 0.443 491 L C -0.848 175.750 176.870 -0.453 0.000 1.286 491 L CA 1.265 55.881 54.840 -0.373 0.000 0.863 491 L CB -1.044 40.917 42.059 -0.164 0.000 1.734 491 L HN 0.201 nan 8.230 nan 0.000 0.873 492 K N -0.713 119.130 120.400 -0.928 0.000 2.562 492 K HA 0.595 4.912 4.320 -0.005 0.000 0.267 492 K C -0.711 175.663 176.600 -0.376 0.000 0.938 492 K CA -0.742 55.314 56.287 -0.384 0.000 0.840 492 K CB 1.800 34.206 32.500 -0.156 0.000 1.390 492 K HN -0.134 nan 8.250 nan 0.000 0.428 493 V N 3.608 123.565 119.914 0.071 0.000 2.655 493 V HA 0.029 4.146 4.120 -0.005 0.000 0.300 493 V C 0.503 176.643 176.094 0.077 0.000 1.044 493 V CA 0.029 62.430 62.300 0.168 0.000 1.095 493 V CB 0.959 32.965 31.823 0.306 0.000 0.952 493 V HN 0.716 nan 8.190 nan 0.000 0.485 494 E N 5.881 126.105 120.200 0.040 0.000 2.408 494 E HA 0.189 4.536 4.350 -0.005 0.000 0.259 494 E C -2.144 174.598 176.600 0.237 0.000 1.110 494 E CA -1.338 55.125 56.400 0.104 0.000 0.929 494 E CB 0.273 30.008 29.700 0.058 0.000 0.971 494 E HN 0.493 nan 8.360 nan 0.000 0.438 495 P HA 0.055 nan 4.420 nan 0.000 0.272 495 P C 0.461 177.844 177.300 0.138 0.000 1.223 495 P CA 0.218 63.407 63.100 0.147 0.000 0.784 495 P CB 0.641 32.388 31.700 0.079 0.000 0.923 496 G N 0.245 109.048 108.800 0.005 0.000 2.141 496 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.231 496 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.231 496 G C -0.516 174.083 174.900 -0.502 0.000 0.984 496 G CA -0.221 44.748 45.100 -0.219 0.000 0.660 496 G HN 0.484 nan 8.290 nan 0.000 0.525 497 Y N 0.851 121.049 120.300 -0.171 0.000 2.587 497 Y HA 0.662 5.210 4.550 -0.004 0.000 0.337 497 Y C -1.275 174.416 175.900 -0.348 0.000 1.065 497 Y CA -1.914 55.983 58.100 -0.338 0.000 1.126 497 Y CB 1.278 39.556 38.460 -0.304 0.000 1.279 497 Y HN 0.044 nan 8.280 nan 0.000 0.489 498 P HA 0.295 nan 4.420 nan 0.000 0.275 498 P C -1.422 175.417 177.300 -0.768 0.000 1.266 498 P CA -0.423 62.065 63.100 -1.020 0.000 0.793 498 P CB 1.398 31.974 31.700 -1.874 0.000 1.074 499 K N -0.814 119.056 120.400 -0.884 0.000 2.433 499 K HA 0.402 4.719 4.320 -0.005 0.000 0.252 499 K C -0.422 175.904 176.600 -0.458 0.000 1.015 499 K CA -0.819 55.060 56.287 -0.680 0.000 0.860 499 K CB 1.686 33.726 32.500 -0.768 0.000 1.359 499 K HN 0.338 nan 8.250 nan 0.000 0.452 500 S N 0.540 116.115 115.700 -0.208 0.000 2.488 500 S HA 0.189 4.656 4.470 -0.005 0.000 0.278 500 S C 0.866 175.486 174.600 0.033 0.000 1.259 500 S CA -0.128 58.026 58.200 -0.076 0.000 1.061 500 S CB 0.739 63.902 63.200 -0.062 0.000 0.910 500 S HN 0.663 nan 8.310 nan 0.000 0.491 501 A N 5.664 128.511 122.820 0.045 0.000 1.968 501 A HA 0.100 4.417 4.320 -0.005 0.000 0.217 501 A C 1.957 179.558 177.584 0.027 0.000 1.169 501 A CA 0.787 52.740 52.037 -0.141 0.000 0.638 501 A CB -0.502 18.578 19.000 0.133 0.000 0.812 501 A HN 0.866 nan 8.150 nan 0.000 0.446 502 L N -1.048 120.242 121.223 0.112 0.000 2.056 502 L HA -0.138 4.199 4.340 -0.005 0.000 0.207 502 L C 2.784 179.680 176.870 0.043 0.000 1.078 502 L CA 1.735 56.641 54.840 0.109 0.000 0.749 502 L CB -0.509 41.592 42.059 0.070 0.000 0.901 502 L HN 0.441 nan 8.230 nan 0.000 0.433 503 R N 0.110 120.618 120.500 0.014 0.000 2.090 503 R HA -0.125 4.212 4.340 -0.005 0.000 0.228 503 R C 1.429 177.736 176.300 0.012 0.000 1.110 503 R CA 1.598 57.700 56.100 0.003 0.000 0.973 503 R CB 0.085 30.377 30.300 -0.013 0.000 0.869 503 R HN 0.306 nan 8.270 nan 0.000 0.440 504 D N -1.479 118.920 120.400 -0.002 0.000 2.327 504 D HA -0.049 4.588 4.640 -0.005 0.000 0.205 504 D C 1.154 177.535 176.300 0.135 0.000 0.989 504 D CA 0.613 54.624 54.000 0.019 0.000 0.873 504 D CB 0.116 40.921 40.800 0.009 0.000 0.955 504 D HN 0.298 nan 8.370 nan 0.000 0.515 505 W N -0.461 120.765 121.300 -0.123 0.000 2.866 505 W HA 0.214 4.874 4.660 -0.001 0.000 0.258 505 W C 1.332 177.741 176.519 -0.182 0.000 1.183 505 W CA -0.102 57.130 57.345 -0.188 0.000 1.451 505 W CB -0.281 29.037 29.460 -0.238 0.000 0.959 505 W HN -0.098 nan 8.180 nan 0.000 0.622 506 M N 0.006 119.659 119.600 0.088 0.000 2.428 506 M HA 0.383 4.860 4.480 -0.005 0.000 0.239 506 M C 1.295 177.556 176.300 -0.065 0.000 1.121 506 M CA 0.728 55.995 55.300 -0.054 0.000 1.019 506 M CB -1.255 31.316 32.600 -0.048 0.000 1.485 506 M HN 0.153 nan 8.290 nan 0.000 0.484 507 G N 1.609 110.397 108.800 -0.020 0.000 2.256 507 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.272 507 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.272 507 G C -0.169 174.716 174.900 -0.026 0.000 1.076 507 G CA -0.039 45.045 45.100 -0.027 0.000 0.882 507 G HN 0.535 nan 8.290 nan 0.000 0.497 508 c N 2.334 120.926 118.600 -0.013 0.000 2.317 508 c HA 0.562 5.129 4.570 -0.005 0.000 0.306 508 c C -0.952 173.131 174.090 -0.011 0.000 1.087 508 c CA -1.636 54.685 56.329 -0.013 0.000 1.529 508 c CB 0.653 43.158 42.510 -0.008 0.000 1.880 508 c HN 0.562 nan 8.230 nan 0.000 0.417 509 P HA 0.224 nan 4.420 nan 0.000 0.276 509 P C -0.129 177.161 177.300 -0.017 0.000 1.244 509 P CA 0.407 63.498 63.100 -0.015 0.000 0.801 509 P CB 0.681 32.372 31.700 -0.014 0.000 1.006 510 S N -0.732 114.956 115.700 -0.020 0.000 3.312 510 S HA -0.086 4.381 4.470 -0.005 0.000 0.423 510 S C 0.748 175.335 174.600 -0.021 0.000 0.840 510 S CA 0.698 58.885 58.200 -0.021 0.000 1.357 510 S CB -1.731 61.458 63.200 -0.018 0.000 0.969 510 S HN 0.986 nan 8.310 nan 0.000 0.641 511 G N 0.000 108.785 108.800 -0.025 0.000 5.446 511 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 511 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 511 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 511 G HN 0.000 nan 8.290 nan 0.000 0.925