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 3os9_1_D DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEXXXXX XXXXXSMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTRHDQ VHLLECAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQX XXXXXMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTXXXXX XXXLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YXXXXXXXVP SYDLLLEML 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 306 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.878 176.870 0.013 0.000 1.165 306 L CA 0.000 54.854 54.840 0.024 0.000 0.813 306 L CB 0.000 42.068 42.059 0.014 0.000 0.961 307 A N 0.277 123.110 122.820 0.022 0.000 2.119 307 A HA 0.096 4.415 4.320 -0.002 0.000 0.217 307 A C 1.877 179.447 177.584 -0.023 0.000 1.153 307 A CA 0.881 52.916 52.037 -0.004 0.000 0.692 307 A CB -0.223 18.777 19.000 -0.001 0.000 0.799 307 A HN 0.372 nan 8.150 nan 0.000 0.458 308 L N 0.287 121.500 121.223 -0.016 0.000 2.465 308 L HA -0.068 4.271 4.340 -0.002 0.000 0.224 308 L C 2.285 179.144 176.870 -0.019 0.000 1.145 308 L CA 1.272 56.095 54.840 -0.027 0.000 0.834 308 L CB -0.192 41.857 42.059 -0.016 0.000 0.944 308 L HN 0.571 nan 8.230 nan 0.000 0.451 309 S N -1.420 114.272 115.700 -0.014 0.000 2.540 309 S HA 0.221 4.690 4.470 -0.002 0.000 0.218 309 S C 0.710 175.296 174.600 -0.023 0.000 0.977 309 S CA -0.487 57.704 58.200 -0.015 0.000 0.918 309 S CB -0.074 63.121 63.200 -0.008 0.000 0.806 309 S HN 0.152 nan 8.310 nan 0.000 0.496 310 L N 3.005 124.212 121.223 -0.028 0.000 2.467 310 L HA 0.304 4.642 4.340 -0.002 0.000 0.270 310 L C 1.215 178.054 176.870 -0.052 0.000 1.205 310 L CA -0.246 54.572 54.840 -0.036 0.000 0.828 310 L CB 0.535 42.573 42.059 -0.035 0.000 1.101 310 L HN 0.341 nan 8.230 nan 0.000 0.479 311 T N -1.409 113.107 114.554 -0.064 0.000 2.884 311 T HA 0.443 4.792 4.350 -0.002 0.000 0.277 311 T C 1.064 175.689 174.700 -0.124 0.000 0.976 311 T CA -0.174 61.864 62.100 -0.104 0.000 0.956 311 T CB 1.529 70.327 68.868 -0.116 0.000 1.113 311 T HN 0.609 nan 8.240 nan 0.000 0.554 312 A N 0.596 123.287 122.820 -0.216 0.000 1.908 312 A HA -0.084 4.235 4.320 -0.002 0.000 0.218 312 A C 2.008 179.537 177.584 -0.093 0.000 1.181 312 A CA 1.876 53.800 52.037 -0.188 0.000 0.627 312 A CB -1.163 17.604 19.000 -0.389 0.000 0.818 312 A HN 0.891 nan 8.150 nan 0.000 0.445 313 D N -0.549 119.788 120.400 -0.104 0.000 2.117 313 D HA -0.121 4.517 4.640 -0.002 0.000 0.198 313 D C 2.239 178.529 176.300 -0.016 0.000 0.982 313 D CA 1.434 55.425 54.000 -0.016 0.000 0.828 313 D CB -0.439 40.362 40.800 0.002 0.000 0.967 313 D HN 0.630 nan 8.370 nan 0.000 0.464 314 Q N -0.327 119.453 119.800 -0.033 0.000 2.124 314 Q HA -0.132 4.207 4.340 -0.002 0.000 0.202 314 Q C 2.096 178.082 176.000 -0.024 0.000 0.977 314 Q CA 1.013 56.801 55.803 -0.024 0.000 0.850 314 Q CB -0.130 28.591 28.738 -0.029 0.000 0.901 314 Q HN 0.176 nan 8.270 nan 0.000 0.429 315 M N 0.282 119.862 119.600 -0.034 0.000 2.080 315 M HA -0.159 4.319 4.480 -0.002 0.000 0.260 315 M C 1.894 178.180 176.300 -0.023 0.000 1.068 315 M CA 1.561 56.841 55.300 -0.033 0.000 1.109 315 M CB -0.302 32.275 32.600 -0.039 0.000 1.342 315 M HN 0.010 nan 8.290 nan 0.000 0.405 316 V N -0.384 119.522 119.914 -0.012 0.000 2.261 316 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 316 V C 2.339 178.435 176.094 0.004 0.000 1.047 316 V CA 2.118 64.417 62.300 -0.002 0.000 1.015 316 V CB -1.210 30.622 31.823 0.015 0.000 0.642 316 V HN 0.571 nan 8.190 nan 0.000 0.446 317 S N 0.403 116.106 115.700 0.006 0.000 2.374 317 S HA -0.238 4.231 4.470 -0.002 0.000 0.227 317 S C 2.213 176.819 174.600 0.009 0.000 1.037 317 S CA 1.588 59.794 58.200 0.011 0.000 1.024 317 S CB -0.601 62.604 63.200 0.009 0.000 0.861 317 S HN 0.665 nan 8.310 nan 0.000 0.456 318 A N 1.373 124.192 122.820 -0.003 0.000 1.902 318 A HA -0.005 4.314 4.320 -0.002 0.000 0.217 318 A C 2.140 179.721 177.584 -0.006 0.000 1.181 318 A CA 1.168 53.199 52.037 -0.010 0.000 0.623 318 A CB -0.699 18.285 19.000 -0.027 0.000 0.818 318 A HN 0.455 nan 8.150 nan 0.000 0.443 319 L N -0.734 120.486 121.223 -0.004 0.000 2.056 319 L HA -0.138 4.201 4.340 -0.002 0.000 0.207 319 L C 2.538 179.451 176.870 0.071 0.000 1.078 319 L CA 0.921 55.777 54.840 0.026 0.000 0.749 319 L CB -0.567 41.499 42.059 0.011 0.000 0.901 319 L HN 0.361 nan 8.230 nan 0.000 0.433 320 L N -0.388 120.863 121.223 0.046 0.000 2.131 320 L HA -0.226 4.112 4.340 -0.002 0.000 0.210 320 L C 2.035 178.946 176.870 0.070 0.000 1.092 320 L CA 1.024 55.898 54.840 0.056 0.000 0.759 320 L CB -0.528 41.556 42.059 0.042 0.000 0.903 320 L HN 0.295 nan 8.230 nan 0.000 0.435 321 D N -0.095 120.340 120.400 0.058 0.000 2.269 321 D HA -0.051 4.587 4.640 -0.002 0.000 0.208 321 D C 2.007 178.357 176.300 0.083 0.000 0.963 321 D CA 1.123 55.158 54.000 0.059 0.000 0.864 321 D CB 0.247 41.069 40.800 0.038 0.000 0.936 321 D HN 0.277 nan 8.370 nan 0.000 0.505 322 A N 0.449 123.333 122.820 0.108 0.000 2.218 322 A HA -0.018 4.300 4.320 -0.002 0.000 0.209 322 A C 0.908 178.688 177.584 0.326 0.000 1.168 322 A CA 0.051 52.188 52.037 0.168 0.000 0.804 322 A CB 0.075 19.116 19.000 0.069 0.000 0.834 322 A HN -0.091 nan 8.150 nan 0.000 0.482 323 E N 1.632 121.973 120.200 0.234 0.000 2.558 323 E HA 0.109 4.457 4.350 -0.002 0.000 0.255 323 E C -2.236 174.431 176.600 0.111 0.000 0.968 323 E CA -1.024 55.471 56.400 0.157 0.000 0.939 323 E CB 0.138 29.899 29.700 0.102 0.000 0.921 323 E HN 0.283 nan 8.360 nan 0.000 0.477 324 P HA 0.189 nan 4.420 nan 0.000 0.272 324 P C -2.396 174.862 177.300 -0.070 0.000 1.230 324 P CA -1.029 62.067 63.100 -0.008 0.000 0.788 324 P CB -0.179 31.487 31.700 -0.058 0.000 0.949 325 P HA 0.269 nan 4.420 nan 0.000 0.276 325 P C -0.431 176.794 177.300 -0.125 0.000 1.244 325 P CA -0.216 62.808 63.100 -0.128 0.000 0.801 325 P CB 0.376 31.978 31.700 -0.163 0.000 1.006 326 I N 2.022 122.558 120.570 -0.056 0.000 2.421 326 I HA 0.093 4.262 4.170 -0.002 0.000 0.291 326 I C 0.461 176.539 176.117 -0.065 0.000 1.089 326 I CA -0.091 61.166 61.300 -0.071 0.000 1.354 326 I CB -0.269 37.681 38.000 -0.082 0.000 1.413 326 I HN 0.077 nan 8.210 nan 0.000 0.513 327 L N 6.559 127.743 121.223 -0.065 0.000 2.421 327 L HA 0.360 4.698 4.340 -0.002 0.000 0.263 327 L C -0.548 176.315 176.870 -0.012 0.000 1.122 327 L CA -0.618 54.236 54.840 0.023 0.000 0.804 327 L CB 0.529 42.606 42.059 0.031 0.000 1.150 327 L HN 0.371 nan 8.230 nan 0.000 0.457 328 Y N -0.055 120.250 120.300 0.009 0.000 2.419 328 Y HA 0.236 4.785 4.550 -0.002 0.000 0.328 328 Y C 0.644 176.557 175.900 0.021 0.000 1.162 328 Y CA -0.118 57.990 58.100 0.014 0.000 1.174 328 Y CB 1.948 40.414 38.460 0.010 0.000 1.228 328 Y HN 0.497 nan 8.280 nan 0.000 0.473 329 S N 1.670 117.463 115.700 0.156 0.000 2.584 329 S HA 0.721 5.190 4.470 -0.002 0.000 0.273 329 S C -0.247 174.416 174.600 0.105 0.000 1.311 329 S CA 0.562 58.821 58.200 0.099 0.000 1.034 329 S CB 0.432 63.667 63.200 0.059 0.000 0.939 329 S HN 0.886 nan 8.310 nan 0.000 0.513 342 M N 0.729 120.304 119.600 -0.041 0.000 2.319 342 M HA 0.538 5.017 4.480 -0.002 0.000 0.265 342 M C 2.877 179.129 176.300 -0.079 0.000 1.068 342 M CA 2.896 58.155 55.300 -0.067 0.000 1.118 342 M CB -2.183 30.371 32.600 -0.077 0.000 1.395 342 M HN 1.737 nan 8.290 nan 0.000 0.435 343 M N 0.388 119.957 119.600 -0.052 0.000 2.229 343 M HA 0.252 4.731 4.480 -0.002 0.000 0.264 343 M C 2.546 178.827 176.300 -0.031 0.000 1.063 343 M CA 2.487 57.764 55.300 -0.039 0.000 1.114 343 M CB -2.485 30.105 32.600 -0.017 0.000 1.387 343 M HN 0.738 nan 8.290 nan 0.000 0.420 344 G N 0.156 108.940 108.800 -0.026 0.000 2.421 344 G HA2 -0.078 3.880 3.960 -0.002 0.000 0.216 344 G HA3 -0.078 3.880 3.960 -0.002 0.000 0.216 344 G C 1.659 176.548 174.900 -0.019 0.000 1.171 344 G CA 1.193 46.283 45.100 -0.017 0.000 0.775 344 G HN 0.647 nan 8.290 nan 0.000 0.543 345 L N -0.144 121.060 121.223 -0.032 0.000 2.046 345 L HA 0.011 4.350 4.340 -0.002 0.000 0.208 345 L C 2.895 179.742 176.870 -0.039 0.000 1.077 345 L CA 0.593 55.415 54.840 -0.030 0.000 0.747 345 L CB -0.385 41.649 42.059 -0.042 0.000 0.896 345 L HN 0.178 nan 8.230 nan 0.000 0.432 346 L N -1.108 120.070 121.223 -0.076 0.000 2.109 346 L HA -0.126 4.212 4.340 -0.002 0.000 0.207 346 L C 2.592 179.458 176.870 -0.007 0.000 1.086 346 L CA 1.086 55.878 54.840 -0.080 0.000 0.760 346 L CB -0.683 41.272 42.059 -0.174 0.000 0.910 346 L HN 0.227 nan 8.230 nan 0.000 0.437 347 T N -0.705 113.847 114.554 -0.003 0.000 2.737 347 T HA -0.184 4.165 4.350 -0.002 0.000 0.265 347 T C 1.783 176.492 174.700 0.016 0.000 1.038 347 T CA 1.444 63.554 62.100 0.016 0.000 1.144 347 T CB -0.302 68.572 68.868 0.009 0.000 0.866 347 T HN 0.350 nan 8.240 nan 0.000 0.434 348 N N 0.944 119.650 118.700 0.010 0.000 2.120 348 N HA -0.116 4.622 4.740 -0.002 0.000 0.188 348 N C 2.063 177.592 175.510 0.031 0.000 1.024 348 N CA 1.112 54.171 53.050 0.016 0.000 0.852 348 N CB -0.211 38.285 38.487 0.014 0.000 1.003 348 N HN 0.212 nan 8.380 nan 0.000 0.424 349 L N 1.586 122.831 121.223 0.036 0.000 2.017 349 L HA -0.058 4.280 4.340 -0.002 0.000 0.208 349 L C 2.436 179.348 176.870 0.070 0.000 1.073 349 L CA 2.061 56.935 54.840 0.056 0.000 0.745 349 L CB -1.072 41.020 42.059 0.056 0.000 0.894 349 L HN 0.197 nan 8.230 nan 0.000 0.432 350 A N -0.910 121.954 122.820 0.074 0.000 1.902 350 A HA -0.229 4.090 4.320 -0.002 0.000 0.217 350 A C 2.035 179.654 177.584 0.057 0.000 1.181 350 A CA 1.908 54.002 52.037 0.096 0.000 0.623 350 A CB -0.874 18.204 19.000 0.129 0.000 0.818 350 A HN 0.553 nan 8.150 nan 0.000 0.443 351 D N -0.579 119.836 120.400 0.024 0.000 2.097 351 D HA -0.114 4.524 4.640 -0.002 0.000 0.195 351 D C 2.219 178.527 176.300 0.014 0.000 0.989 351 D CA 1.156 55.149 54.000 -0.011 0.000 0.827 351 D CB -0.302 40.486 40.800 -0.019 0.000 0.966 351 D HN 0.428 nan 8.370 nan 0.000 0.456 352 R N 0.517 121.046 120.500 0.048 0.000 2.092 352 R HA -0.049 4.289 4.340 -0.002 0.000 0.231 352 R C 2.185 178.579 176.300 0.156 0.000 1.119 352 R CA 0.807 56.959 56.100 0.087 0.000 0.970 352 R CB -0.030 30.333 30.300 0.104 0.000 0.864 352 R HN 0.314 nan 8.270 nan 0.000 0.440 353 E N 0.421 120.700 120.200 0.133 0.000 2.150 353 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 353 E C 1.830 178.510 176.600 0.134 0.000 0.985 353 E CA 0.715 57.203 56.400 0.147 0.000 0.814 353 E CB -0.019 29.739 29.700 0.098 0.000 0.752 353 E HN 0.100 nan 8.360 nan 0.000 0.466 354 L N 0.529 121.797 121.223 0.076 0.000 2.083 354 L HA -0.179 4.160 4.340 -0.002 0.000 0.209 354 L C 2.188 179.075 176.870 0.029 0.000 1.083 354 L CA 1.261 56.121 54.840 0.034 0.000 0.752 354 L CB -0.198 41.821 42.059 -0.066 0.000 0.899 354 L HN -0.028 nan 8.230 nan 0.000 0.433 355 V N -1.039 118.879 119.914 0.007 0.000 2.427 355 V HA -0.301 3.818 4.120 -0.002 0.000 0.248 355 V C 2.472 178.529 176.094 -0.063 0.000 1.051 355 V CA 1.744 64.011 62.300 -0.055 0.000 1.048 355 V CB -0.949 30.802 31.823 -0.120 0.000 0.666 355 V HN 0.535 nan 8.190 nan 0.000 0.456 356 H N -1.019 118.076 119.070 0.042 0.000 2.428 356 H HA -0.026 4.529 4.556 -0.002 0.000 0.296 356 H C 2.242 177.633 175.328 0.105 0.000 1.062 356 H CA 1.768 57.855 56.048 0.064 0.000 1.350 356 H CB -0.024 29.769 29.762 0.051 0.000 1.403 356 H HN 0.371 nan 8.280 nan 0.000 0.533 357 M N 0.582 120.303 119.600 0.202 0.000 2.213 357 M HA -0.137 4.341 4.480 -0.002 0.000 0.263 357 M C 1.915 178.370 176.300 0.257 0.000 1.062 357 M CA 1.320 56.747 55.300 0.212 0.000 1.105 357 M CB -0.066 32.615 32.600 0.136 0.000 1.385 357 M HN 0.109 nan 8.290 nan 0.000 0.417 358 I N 0.464 121.115 120.570 0.134 0.000 2.202 358 I HA -0.329 3.840 4.170 -0.002 0.000 0.242 358 I C 2.032 178.182 176.117 0.054 0.000 1.091 358 I CA 1.187 62.531 61.300 0.072 0.000 1.368 358 I CB -0.609 37.409 38.000 0.030 0.000 1.058 358 I HN 0.382 nan 8.210 nan 0.000 0.410 359 N N -0.213 118.533 118.700 0.077 0.000 2.244 359 N HA -0.218 4.521 4.740 -0.002 0.000 0.183 359 N C 1.637 177.197 175.510 0.084 0.000 1.016 359 N CA 1.273 54.361 53.050 0.063 0.000 0.866 359 N CB -0.236 38.289 38.487 0.063 0.000 0.980 359 N HN 0.492 nan 8.380 nan 0.000 0.430 360 W N 2.462 123.740 121.300 -0.037 0.000 2.355 360 W HA -0.069 4.590 4.660 -0.003 0.000 0.309 360 W C 2.385 178.810 176.519 -0.157 0.000 1.206 360 W CA 1.933 59.238 57.345 -0.066 0.000 1.284 360 W CB -0.405 29.024 29.460 -0.052 0.000 1.145 360 W HN 0.011 nan 8.180 nan 0.000 0.502 361 A N 0.957 123.547 122.820 -0.383 0.000 1.883 361 A HA -0.247 4.071 4.320 -0.002 0.000 0.217 361 A C 1.909 178.989 177.584 -0.839 0.000 1.186 361 A CA 2.195 53.623 52.037 -1.014 0.000 0.624 361 A CB -0.881 17.613 19.000 -0.845 0.000 0.822 361 A HN 0.399 nan 8.150 nan 0.000 0.444 362 K N -0.723 119.482 120.400 -0.325 0.000 2.442 362 K HA -0.070 4.249 4.320 -0.002 0.000 0.198 362 K C 1.619 178.163 176.600 -0.093 0.000 1.044 362 K CA 1.109 57.370 56.287 -0.043 0.000 0.948 362 K CB -0.080 32.432 32.500 0.022 0.000 0.762 362 K HN 0.430 nan 8.250 nan 0.000 0.472 363 R N 0.085 120.441 120.500 -0.240 0.000 2.397 363 R HA 0.132 4.470 4.340 -0.002 0.000 0.241 363 R C -0.317 175.812 176.300 -0.285 0.000 0.914 363 R CA -0.158 55.823 56.100 -0.198 0.000 1.071 363 R CB 0.766 30.980 30.300 -0.143 0.000 1.116 363 R HN -0.104 nan 8.270 nan 0.000 0.524 364 V N 4.048 123.689 119.914 -0.456 0.000 2.470 364 V HA 0.107 4.225 4.120 -0.002 0.000 0.276 364 V C -2.087 173.916 176.094 -0.152 0.000 1.040 364 V CA -1.700 60.347 62.300 -0.421 0.000 1.008 364 V CB 0.860 32.282 31.823 -0.667 0.000 0.990 364 V HN -0.022 nan 8.190 nan 0.000 0.477 365 P HA 0.129 nan 4.420 nan 0.000 0.255 365 P C 0.953 178.262 177.300 0.015 0.000 1.173 365 P CA 1.530 64.608 63.100 -0.037 0.000 0.780 365 P CB 0.147 31.818 31.700 -0.048 0.000 0.758 366 G N 2.758 111.605 108.800 0.078 0.000 2.195 366 G HA2 -0.353 3.605 3.960 -0.002 0.000 0.224 366 G HA3 -0.353 3.605 3.960 -0.002 0.000 0.224 366 G C 0.731 175.766 174.900 0.225 0.000 0.990 366 G CA 0.030 45.248 45.100 0.197 0.000 0.639 366 G HN 0.477 nan 8.290 nan 0.000 0.514 367 F N 2.028 121.970 119.950 -0.014 0.000 2.146 367 F HA 0.084 4.610 4.527 -0.002 0.000 0.298 367 F C 2.582 178.358 175.800 -0.041 0.000 1.096 367 F CA 2.571 60.544 58.000 -0.046 0.000 1.275 367 F CB 0.005 38.923 39.000 -0.137 0.000 1.008 367 F HN 0.407 nan 8.300 nan 0.000 0.480 368 V N -2.995 116.950 119.914 0.052 0.000 3.461 368 V HA -0.053 4.066 4.120 -0.002 0.000 0.267 368 V C 1.363 177.396 176.094 -0.102 0.000 1.186 368 V CA 1.387 63.665 62.300 -0.036 0.000 1.154 368 V CB -0.814 31.026 31.823 0.028 0.000 0.802 368 V HN 0.135 nan 8.190 nan 0.000 0.474 369 D N 1.068 121.400 120.400 -0.113 0.000 2.312 369 D HA 0.137 4.776 4.640 -0.002 0.000 0.211 369 D C 0.871 176.989 176.300 -0.302 0.000 0.964 369 D CA 0.659 54.533 54.000 -0.210 0.000 0.877 369 D CB 0.042 40.668 40.800 -0.290 0.000 0.924 369 D HN 0.459 nan 8.370 nan 0.000 0.515 370 L N 0.731 121.779 121.223 -0.291 0.000 2.421 370 L HA 0.199 4.538 4.340 -0.002 0.000 0.263 370 L C 1.247 177.991 176.870 -0.211 0.000 1.122 370 L CA -0.730 53.945 54.840 -0.274 0.000 0.804 370 L CB 0.862 42.731 42.059 -0.316 0.000 1.150 370 L HN -0.089 nan 8.230 nan 0.000 0.457 371 T N -1.583 112.886 114.554 -0.142 0.000 2.795 371 T HA 0.165 4.514 4.350 -0.002 0.000 0.314 371 T C 1.324 175.979 174.700 -0.075 0.000 1.069 371 T CA 0.186 62.237 62.100 -0.081 0.000 1.071 371 T CB 0.890 69.740 68.868 -0.031 0.000 0.988 371 T HN 0.743 nan 8.240 nan 0.000 0.543 372 R N 0.255 120.738 120.500 -0.030 0.000 2.073 372 R HA -0.127 4.211 4.340 -0.002 0.000 0.234 372 R C 2.490 178.800 176.300 0.017 0.000 1.134 372 R CA 2.329 58.415 56.100 -0.023 0.000 0.952 372 R CB -2.324 27.976 30.300 -0.001 0.000 0.850 372 R HN 0.996 nan 8.270 nan 0.000 0.433 373 H N 1.152 120.222 119.070 0.001 0.000 2.353 373 H HA -0.136 4.418 4.556 -0.002 0.000 0.298 373 H C 0.914 176.296 175.328 0.090 0.000 1.103 373 H CA 2.110 58.209 56.048 0.085 0.000 1.293 373 H CB -0.111 29.707 29.762 0.092 0.000 1.372 373 H HN 0.528 nan 8.280 nan 0.000 0.501 374 D N 0.365 120.867 120.400 0.170 0.000 2.162 374 D HA -0.090 4.548 4.640 -0.002 0.000 0.203 374 D C 2.448 178.736 176.300 -0.020 0.000 0.967 374 D CA 0.537 54.600 54.000 0.106 0.000 0.840 374 D CB -0.168 40.665 40.800 0.054 0.000 0.972 374 D HN 0.558 nan 8.370 nan 0.000 0.482 375 Q N 0.445 120.148 119.800 -0.161 0.000 2.061 375 Q HA -0.105 4.234 4.340 -0.002 0.000 0.204 375 Q C 2.417 178.448 176.000 0.052 0.000 0.984 375 Q CA 0.998 56.633 55.803 -0.278 0.000 0.846 375 Q CB -0.026 28.483 28.738 -0.383 0.000 0.902 375 Q HN 0.147 nan 8.270 nan 0.000 0.421 376 V N 0.275 120.175 119.914 -0.023 0.000 2.287 376 V HA -0.298 3.821 4.120 -0.002 0.000 0.248 376 V C 2.130 178.229 176.094 0.007 0.000 1.053 376 V CA 2.347 64.596 62.300 -0.085 0.000 1.027 376 V CB -0.742 30.852 31.823 -0.381 0.000 0.646 376 V HN 0.426 nan 8.190 nan 0.000 0.447 377 H N -0.055 118.995 119.070 -0.033 0.000 2.353 377 H HA -0.123 4.432 4.556 -0.002 0.000 0.300 377 H C 2.059 177.446 175.328 0.098 0.000 1.090 377 H CA 1.908 57.993 56.048 0.062 0.000 1.327 377 H CB -0.239 29.548 29.762 0.041 0.000 1.383 377 H HN 0.317 nan 8.280 nan 0.000 0.508 378 L N -0.402 120.887 121.223 0.111 0.000 2.012 378 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 378 L C 2.507 179.444 176.870 0.111 0.000 1.073 378 L CA 1.306 56.210 54.840 0.107 0.000 0.748 378 L CB -0.454 41.751 42.059 0.244 0.000 0.891 378 L HN 0.317 nan 8.230 nan 0.000 0.431 379 L N -0.561 120.769 121.223 0.178 0.000 2.093 379 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 379 L C 2.621 179.623 176.870 0.220 0.000 1.085 379 L CA 1.165 56.121 54.840 0.192 0.000 0.755 379 L CB -0.491 41.678 42.059 0.183 0.000 0.904 379 L HN 0.315 nan 8.230 nan 0.000 0.435 380 E N -0.326 119.958 120.200 0.140 0.000 2.160 380 E HA -0.253 4.095 4.350 -0.002 0.000 0.195 380 E C 1.993 178.703 176.600 0.183 0.000 0.991 380 E CA 1.652 58.170 56.400 0.197 0.000 0.810 380 E CB 0.027 29.794 29.700 0.111 0.000 0.742 380 E HN 0.573 nan 8.360 nan 0.000 0.466 381 C N -0.635 118.657 119.300 -0.014 0.000 2.673 381 C HA 0.378 4.837 4.460 -0.002 0.000 0.264 381 C C 2.065 177.004 174.990 -0.084 0.000 1.304 381 C CA 0.372 59.338 59.018 -0.087 0.000 1.727 381 C CB 0.008 27.631 27.740 -0.195 0.000 1.932 381 C HN 0.521 nan 8.230 nan 0.000 0.563 382 A N 0.043 122.854 122.820 -0.015 0.000 2.287 382 A HA 0.133 4.451 4.320 -0.002 0.000 0.214 382 A C 1.832 179.395 177.584 -0.036 0.000 1.228 382 A CA -0.013 52.006 52.037 -0.030 0.000 0.939 382 A CB -0.583 18.444 19.000 0.045 0.000 0.992 382 A HN 0.749 nan 8.150 nan 0.000 0.502 383 W N 0.004 121.309 121.300 0.007 0.000 2.325 383 W HA -0.221 4.438 4.660 -0.002 0.000 0.299 383 W C 1.166 177.685 176.519 -0.001 0.000 1.215 383 W CA 1.447 58.797 57.345 0.007 0.000 1.244 383 W CB -0.948 28.519 29.460 0.010 0.000 1.140 383 W HN 0.282 nan 8.180 nan 0.000 0.523 384 L N 1.872 122.488 121.223 -1.011 0.000 2.072 384 L HA -0.068 4.271 4.340 -0.002 0.000 0.205 384 L C 2.559 179.208 176.870 -0.368 0.000 1.079 384 L CA 2.103 56.377 54.840 -0.943 0.000 0.752 384 L CB -1.009 40.302 42.059 -1.247 0.000 0.906 384 L HN -0.033 nan 8.230 nan 0.000 0.436 385 E N -0.508 119.519 120.200 -0.288 0.000 2.153 385 E HA -0.206 4.142 4.350 -0.002 0.000 0.194 385 E C 2.232 178.784 176.600 -0.079 0.000 0.988 385 E CA 1.448 57.763 56.400 -0.142 0.000 0.811 385 E CB -0.135 29.501 29.700 -0.106 0.000 0.746 385 E HN 0.555 nan 8.360 nan 0.000 0.466 386 I N 0.737 121.261 120.570 -0.076 0.000 2.286 386 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 386 I C 2.283 178.371 176.117 -0.049 0.000 1.104 386 I CA 0.769 62.020 61.300 -0.080 0.000 1.397 386 I CB -0.159 37.783 38.000 -0.097 0.000 1.072 386 I HN 0.117 nan 8.210 nan 0.000 0.417 387 L N -0.083 121.140 121.223 0.001 0.000 2.046 387 L HA -0.246 4.093 4.340 -0.002 0.000 0.208 387 L C 2.673 179.557 176.870 0.023 0.000 1.077 387 L CA 1.559 56.425 54.840 0.042 0.000 0.747 387 L CB -0.390 41.740 42.059 0.118 0.000 0.896 387 L HN 0.288 nan 8.230 nan 0.000 0.432 388 M N -0.801 118.793 119.600 -0.009 0.000 2.132 388 M HA -0.243 4.236 4.480 -0.002 0.000 0.263 388 M C 2.340 178.655 176.300 0.025 0.000 1.065 388 M CA 1.788 57.077 55.300 -0.019 0.000 1.122 388 M CB -0.211 32.360 32.600 -0.048 0.000 1.365 388 M HN 0.225 nan 8.290 nan 0.000 0.411 389 I N -0.125 120.495 120.570 0.084 0.000 2.546 389 I HA -0.127 4.042 4.170 -0.002 0.000 0.255 389 I C 2.091 178.432 176.117 0.375 0.000 1.163 389 I CA 1.059 62.502 61.300 0.239 0.000 1.457 389 I CB -0.248 37.898 38.000 0.244 0.000 1.092 389 I HN 0.265 nan 8.210 nan 0.000 0.434 390 G N 1.018 109.967 108.800 0.249 0.000 2.402 390 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.216 390 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.216 390 G C 1.526 176.494 174.900 0.113 0.000 1.162 390 G CA 0.738 45.990 45.100 0.253 0.000 0.777 390 G HN 0.380 nan 8.290 nan 0.000 0.539 391 L N 0.920 122.155 121.223 0.020 0.000 2.012 391 L HA -0.020 4.319 4.340 -0.002 0.000 0.210 391 L C 2.847 179.639 176.870 -0.131 0.000 1.073 391 L CA 1.565 56.335 54.840 -0.117 0.000 0.748 391 L CB -0.648 41.290 42.059 -0.202 0.000 0.891 391 L HN 0.069 nan 8.230 nan 0.000 0.431 392 V N -0.574 119.313 119.914 -0.045 0.000 2.407 392 V HA -0.308 3.811 4.120 -0.002 0.000 0.248 392 V C 2.185 178.337 176.094 0.097 0.000 1.055 392 V CA 2.106 64.389 62.300 -0.030 0.000 1.049 392 V CB -0.881 30.920 31.823 -0.036 0.000 0.662 392 V HN 0.774 nan 8.190 nan 0.000 0.455 393 W N 1.236 122.505 121.300 -0.052 0.000 2.381 393 W HA -0.158 4.501 4.660 -0.002 0.000 0.301 393 W C 2.507 178.879 176.519 -0.244 0.000 1.205 393 W CA 1.419 58.618 57.345 -0.243 0.000 1.285 393 W CB -0.214 28.704 29.460 -0.903 0.000 1.133 393 W HN 0.179 nan 8.180 nan 0.000 0.521 394 R N 0.260 120.596 120.500 -0.274 0.000 2.096 394 R HA -0.107 4.232 4.340 -0.002 0.000 0.235 394 R C 2.148 178.281 176.300 -0.277 0.000 1.127 394 R CA 1.839 57.739 56.100 -0.335 0.000 0.968 394 R CB -0.687 29.491 30.300 -0.203 0.000 0.861 394 R HN 0.026 nan 8.270 nan 0.000 0.440 395 S N 0.836 116.402 115.700 -0.224 0.000 2.593 395 S HA 0.022 4.491 4.470 -0.002 0.000 0.217 395 S C 1.530 176.075 174.600 -0.092 0.000 0.966 395 S CA 0.088 58.196 58.200 -0.152 0.000 0.914 395 S CB 0.102 63.167 63.200 -0.225 0.000 0.776 395 S HN 0.265 nan 8.310 nan 0.000 0.523 396 M N 1.531 121.023 119.600 -0.181 0.000 2.106 396 M HA -0.118 4.360 4.480 -0.002 0.000 0.259 396 M C 0.553 176.753 176.300 -0.166 0.000 1.068 396 M CA 1.502 56.701 55.300 -0.169 0.000 1.100 396 M CB 0.068 32.495 32.600 -0.289 0.000 1.351 396 M HN -0.004 nan 8.290 nan 0.000 0.404 397 E N -0.226 119.843 120.200 -0.217 0.000 2.411 397 E HA 0.140 4.488 4.350 -0.002 0.000 0.204 397 E C -0.688 175.597 176.600 -0.526 0.000 1.059 397 E CA 0.195 56.401 56.400 -0.323 0.000 1.112 397 E CB -0.181 29.292 29.700 -0.379 0.000 1.168 397 E HN 0.553 nan 8.360 nan 0.000 0.445 398 H N 0.172 119.165 119.070 -0.128 0.000 2.429 398 H HA 0.241 4.795 4.556 -0.002 0.000 0.231 398 H C -2.447 172.836 175.328 -0.075 0.000 1.416 398 H CA -1.838 54.153 56.048 -0.095 0.000 1.443 398 H CB 0.860 30.561 29.762 -0.102 0.000 1.591 398 H HN -0.057 nan 8.280 nan 0.000 0.507 399 P HA -0.007 nan 4.420 nan 0.000 0.262 399 P C 1.206 178.520 177.300 0.024 0.000 1.182 399 P CA 1.278 64.374 63.100 -0.005 0.000 0.761 399 P CB 0.577 32.262 31.700 -0.024 0.000 0.795 400 G N 1.795 110.613 108.800 0.030 0.000 2.184 400 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.264 400 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.264 400 G C -0.064 174.900 174.900 0.105 0.000 0.975 400 G CA 0.061 45.198 45.100 0.061 0.000 0.642 400 G HN 0.568 nan 8.290 nan 0.000 0.536 401 K N -0.612 119.838 120.400 0.082 0.000 2.469 401 K HA 0.706 5.024 4.320 -0.002 0.000 0.254 401 K C -0.554 176.026 176.600 -0.033 0.000 0.939 401 K CA -0.915 55.425 56.287 0.090 0.000 0.812 401 K CB 2.170 34.713 32.500 0.071 0.000 1.301 401 K HN 0.073 nan 8.250 nan 0.000 0.433 402 L N 3.087 124.254 121.223 -0.094 0.000 2.287 402 L HA 0.340 4.679 4.340 -0.002 0.000 0.287 402 L C -0.617 175.998 176.870 -0.425 0.000 1.022 402 L CA -0.987 53.593 54.840 -0.434 0.000 0.814 402 L CB 1.117 42.634 42.059 -0.904 0.000 1.217 402 L HN 0.347 nan 8.230 nan 0.000 0.420 403 L N 3.959 124.922 121.223 -0.434 0.000 2.422 403 L HA 0.241 4.580 4.340 -0.002 0.000 0.256 403 L C 0.545 177.233 176.870 -0.303 0.000 1.202 403 L CA 0.415 55.048 54.840 -0.346 0.000 1.119 403 L CB -0.329 41.478 42.059 -0.420 0.000 1.383 403 L HN 0.398 nan 8.230 nan 0.000 0.411 404 F N 1.902 121.772 119.950 -0.133 0.000 2.095 404 F HA -0.002 4.523 4.527 -0.002 0.000 0.298 404 F C 1.505 177.232 175.800 -0.122 0.000 1.104 404 F CA 1.244 59.183 58.000 -0.101 0.000 1.232 404 F CB -0.330 38.635 39.000 -0.058 0.000 0.987 404 F HN 0.518 nan 8.300 nan 0.000 0.475 405 A N -1.713 121.130 122.820 0.039 0.000 2.556 405 A HA 0.542 4.861 4.320 -0.002 0.000 0.294 405 A C -2.054 175.398 177.584 -0.220 0.000 1.091 405 A CA -1.237 50.721 52.037 -0.132 0.000 0.704 405 A CB 0.607 19.552 19.000 -0.090 0.000 1.300 405 A HN -0.151 nan 8.150 nan 0.000 0.406 406 P HA -0.137 nan 4.420 nan 0.000 0.217 406 P C 0.587 177.807 177.300 -0.133 0.000 1.148 406 P CA 1.754 64.654 63.100 -0.334 0.000 0.828 406 P CB 0.065 31.428 31.700 -0.562 0.000 0.783 407 N N -0.982 117.677 118.700 -0.068 0.000 2.273 407 N HA 0.111 4.850 4.740 -0.002 0.000 0.231 407 N C -0.221 175.313 175.510 0.040 0.000 1.134 407 N CA -0.099 52.990 53.050 0.065 0.000 0.856 407 N CB -0.161 38.445 38.487 0.198 0.000 1.068 407 N HN 0.047 nan 8.380 nan 0.000 0.510 408 L N 0.695 121.926 121.223 0.013 0.000 2.420 408 L HA 0.434 4.772 4.340 -0.002 0.000 0.260 408 L C -1.727 175.205 176.870 0.102 0.000 1.508 408 L CA -0.658 54.217 54.840 0.058 0.000 0.835 408 L CB 0.919 43.018 42.059 0.067 0.000 1.018 408 L HN 0.066 nan 8.230 nan 0.000 0.520 409 L N 3.065 124.320 121.223 0.052 0.000 2.265 409 L HA 0.627 4.966 4.340 -0.002 0.000 0.289 409 L C -1.222 175.718 176.870 0.117 0.000 1.033 409 L CA -0.009 54.853 54.840 0.036 0.000 0.814 409 L CB 0.991 43.008 42.059 -0.070 0.000 1.203 409 L HN 0.346 nan 8.230 nan 0.000 0.423 410 L N 4.322 125.686 121.223 0.234 0.000 2.346 410 L HA 0.535 4.874 4.340 -0.002 0.000 0.276 410 L C -0.543 176.531 176.870 0.340 0.000 1.006 410 L CA -1.020 53.999 54.840 0.299 0.000 0.817 410 L CB 1.854 44.197 42.059 0.473 0.000 1.272 410 L HN 0.608 nan 8.230 nan 0.000 0.421 411 D N 0.978 121.488 120.400 0.184 0.000 2.478 411 D HA 0.225 4.863 4.640 -0.002 0.000 0.263 411 D C 0.956 177.208 176.300 -0.081 0.000 1.153 411 D CA -0.709 53.372 54.000 0.135 0.000 1.038 411 D CB 0.888 41.720 40.800 0.054 0.000 1.120 411 D HN 0.350 nan 8.370 nan 0.000 0.564 412 R N -0.563 119.866 120.500 -0.118 0.000 2.115 412 R HA -0.178 4.161 4.340 -0.002 0.000 0.239 412 R C 1.367 177.409 176.300 -0.430 0.000 1.133 412 R CA 1.690 57.562 56.100 -0.380 0.000 0.935 412 R CB -0.318 29.910 30.300 -0.119 0.000 0.853 412 R HN 0.461 nan 8.270 nan 0.000 0.433 413 N N 0.646 119.218 118.700 -0.214 0.000 2.453 413 N HA -0.087 4.651 4.740 -0.002 0.000 0.183 413 N C 0.266 175.681 175.510 -0.158 0.000 1.041 413 N CA 0.757 53.711 53.050 -0.161 0.000 0.900 413 N CB 0.085 38.519 38.487 -0.088 0.000 0.961 413 N HN 0.439 nan 8.380 nan 0.000 0.443 422 V N 0.466 120.427 119.914 0.079 0.000 2.515 422 V HA -0.201 3.918 4.120 -0.002 0.000 0.250 422 V C 2.223 178.395 176.094 0.130 0.000 1.058 422 V CA 2.364 64.715 62.300 0.085 0.000 1.064 422 V CB -0.541 31.288 31.823 0.011 0.000 0.675 422 V HN 0.843 nan 8.190 nan 0.000 0.461 423 E N 0.423 120.680 120.200 0.095 0.000 2.049 423 E HA -0.238 4.110 4.350 -0.002 0.000 0.198 423 E C 2.193 178.860 176.600 0.113 0.000 1.007 423 E CA 1.881 58.336 56.400 0.092 0.000 0.809 423 E CB -0.269 29.474 29.700 0.072 0.000 0.749 423 E HN 0.562 nan 8.360 nan 0.000 0.450 424 I N 0.217 120.855 120.570 0.115 0.000 2.226 424 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 424 I C 2.310 178.498 176.117 0.117 0.000 1.100 424 I CA 0.810 62.168 61.300 0.097 0.000 1.374 424 I CB -0.243 37.805 38.000 0.080 0.000 1.057 424 I HN 0.052 nan 8.210 nan 0.000 0.413 425 F N 2.125 122.101 119.950 0.044 0.000 2.134 425 F HA -0.266 4.260 4.527 -0.002 0.000 0.299 425 F C 2.135 177.944 175.800 0.015 0.000 1.097 425 F CA 1.855 59.884 58.000 0.048 0.000 1.264 425 F CB -0.275 38.764 39.000 0.065 0.000 1.001 425 F HN 0.092 nan 8.300 nan 0.000 0.479 426 D N -0.198 120.371 120.400 0.282 0.000 2.117 426 D HA -0.196 4.443 4.640 -0.002 0.000 0.197 426 D C 2.384 178.720 176.300 0.061 0.000 0.987 426 D CA 1.574 55.673 54.000 0.165 0.000 0.829 426 D CB -0.412 40.457 40.800 0.115 0.000 0.961 426 D HN 0.315 nan 8.370 nan 0.000 0.460 427 M N -0.098 119.531 119.600 0.047 0.000 2.159 427 M HA -0.096 4.382 4.480 -0.002 0.000 0.263 427 M C 2.210 178.475 176.300 -0.058 0.000 1.063 427 M CA 0.919 56.224 55.300 0.009 0.000 1.110 427 M CB -0.171 32.462 32.600 0.054 0.000 1.374 427 M HN 0.007 nan 8.290 nan 0.000 0.411 428 L N -0.058 121.109 121.223 -0.094 0.000 2.056 428 L HA -0.204 4.135 4.340 -0.002 0.000 0.207 428 L C 2.369 179.117 176.870 -0.203 0.000 1.078 428 L CA 1.111 55.839 54.840 -0.187 0.000 0.749 428 L CB -0.600 41.282 42.059 -0.296 0.000 0.901 428 L HN 0.313 nan 8.230 nan 0.000 0.433 429 L N -0.438 120.691 121.223 -0.157 0.000 2.017 429 L HA -0.222 4.116 4.340 -0.002 0.000 0.208 429 L C 2.919 179.726 176.870 -0.104 0.000 1.073 429 L CA 1.247 56.023 54.840 -0.107 0.000 0.745 429 L CB -0.772 41.288 42.059 0.002 0.000 0.894 429 L HN 0.254 nan 8.230 nan 0.000 0.432 430 A N -0.292 122.475 122.820 -0.088 0.000 1.917 430 A HA -0.249 4.069 4.320 -0.002 0.000 0.219 430 A C 2.344 179.825 177.584 -0.172 0.000 1.182 430 A CA 2.603 54.577 52.037 -0.104 0.000 0.633 430 A CB -1.042 17.906 19.000 -0.086 0.000 0.819 430 A HN 0.444 nan 8.150 nan 0.000 0.448 431 T N -0.842 113.575 114.554 -0.229 0.000 2.821 431 T HA -0.101 4.248 4.350 -0.002 0.000 0.267 431 T C 2.226 176.626 174.700 -0.500 0.000 1.046 431 T CA 1.533 63.398 62.100 -0.391 0.000 1.139 431 T CB -0.294 68.332 68.868 -0.403 0.000 0.871 431 T HN 0.509 nan 8.240 nan 0.000 0.454 432 S N 0.866 116.377 115.700 -0.315 0.000 2.368 432 S HA -0.106 4.363 4.470 -0.002 0.000 0.224 432 S C 2.340 176.879 174.600 -0.100 0.000 1.029 432 S CA 1.425 59.506 58.200 -0.198 0.000 0.988 432 S CB -0.448 62.663 63.200 -0.147 0.000 0.838 432 S HN 0.461 nan 8.310 nan 0.000 0.462 433 S N 1.304 116.942 115.700 -0.103 0.000 2.368 433 S HA -0.078 4.390 4.470 -0.002 0.000 0.225 433 S C 1.900 176.482 174.600 -0.029 0.000 1.030 433 S CA 1.364 59.530 58.200 -0.056 0.000 0.999 433 S CB -0.455 62.711 63.200 -0.056 0.000 0.844 433 S HN 0.491 nan 8.310 nan 0.000 0.459 434 R N 1.236 121.693 120.500 -0.071 0.000 2.081 434 R HA -0.002 4.336 4.340 -0.002 0.000 0.235 434 R C 1.671 178.066 176.300 0.158 0.000 1.131 434 R CA 1.471 57.562 56.100 -0.017 0.000 0.960 434 R CB -0.971 29.265 30.300 -0.107 0.000 0.856 434 R HN 0.310 nan 8.270 nan 0.000 0.436 435 F N 0.672 120.627 119.950 0.007 0.000 2.171 435 F HA 0.003 4.529 4.527 -0.003 0.000 0.300 435 F C 2.380 178.190 175.800 0.018 0.000 1.090 435 F CA 1.283 59.308 58.000 0.043 0.000 1.293 435 F CB -0.855 38.193 39.000 0.080 0.000 1.013 435 F HN 0.137 nan 8.300 nan 0.000 0.486 436 R N -0.045 120.558 120.500 0.172 0.000 2.070 436 R HA -0.177 4.162 4.340 -0.002 0.000 0.233 436 R C 2.304 178.632 176.300 0.047 0.000 1.137 436 R CA 1.498 57.633 56.100 0.059 0.000 0.945 436 R CB -0.311 29.991 30.300 0.003 0.000 0.845 436 R HN 0.175 nan 8.270 nan 0.000 0.430 437 M N -0.099 119.529 119.600 0.047 0.000 2.106 437 M HA -0.236 4.242 4.480 -0.002 0.000 0.259 437 M C 2.219 178.547 176.300 0.045 0.000 1.068 437 M CA 1.910 57.230 55.300 0.033 0.000 1.100 437 M CB -0.066 32.549 32.600 0.026 0.000 1.351 437 M HN 0.258 nan 8.290 nan 0.000 0.404 438 M N -0.425 119.222 119.600 0.079 0.000 2.492 438 M HA -0.025 4.454 4.480 -0.002 0.000 0.262 438 M C -0.179 176.155 176.300 0.055 0.000 1.090 438 M CA 0.330 55.674 55.300 0.074 0.000 1.110 438 M CB -0.090 32.576 32.600 0.111 0.000 1.407 438 M HN 0.232 nan 8.290 nan 0.000 0.470 439 N N 1.650 120.384 118.700 0.057 0.000 2.746 439 N HA -0.143 4.596 4.740 -0.002 0.000 0.250 439 N C -0.809 174.735 175.510 0.057 0.000 1.055 439 N CA 0.270 53.345 53.050 0.042 0.000 0.699 439 N CB -1.725 36.776 38.487 0.023 0.000 0.919 439 N HN 0.236 nan 8.380 nan 0.000 0.548 440 L N 0.753 122.021 121.223 0.074 0.000 2.540 440 L HA -0.011 4.327 4.340 -0.002 0.000 0.276 440 L C 0.621 177.600 176.870 0.181 0.000 1.212 440 L CA 0.846 55.717 54.840 0.050 0.000 0.893 440 L CB 0.514 42.504 42.059 -0.115 0.000 1.138 440 L HN 0.111 nan 8.230 nan 0.000 0.491 441 Q N 3.608 123.464 119.800 0.094 0.000 2.230 441 Q HA 0.283 4.621 4.340 -0.002 0.000 0.248 441 Q C 1.087 177.103 176.000 0.027 0.000 0.915 441 Q CA 0.365 56.243 55.803 0.125 0.000 0.900 441 Q CB 1.345 30.113 28.738 0.050 0.000 1.229 441 Q HN 0.893 nan 8.270 nan 0.000 0.439 442 G N 1.857 110.720 108.800 0.106 0.000 2.469 442 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.220 442 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.220 442 G C 0.978 175.790 174.900 -0.145 0.000 1.136 442 G CA 0.912 45.914 45.100 -0.164 0.000 0.759 442 G HN 0.556 nan 8.290 nan 0.000 0.562 443 E N 0.449 120.619 120.200 -0.051 0.000 2.150 443 E HA -0.003 4.345 4.350 -0.002 0.000 0.193 443 E C 2.430 178.982 176.600 -0.080 0.000 0.985 443 E CA 1.030 57.403 56.400 -0.046 0.000 0.814 443 E CB -0.087 29.608 29.700 -0.008 0.000 0.752 443 E HN 0.604 nan 8.360 nan 0.000 0.466 444 E N -0.353 119.793 120.200 -0.090 0.000 2.152 444 E HA -0.129 4.220 4.350 -0.002 0.000 0.192 444 E C 1.673 178.169 176.600 -0.172 0.000 0.983 444 E CA 0.514 56.851 56.400 -0.105 0.000 0.818 444 E CB -0.144 29.505 29.700 -0.085 0.000 0.758 444 E HN 0.228 nan 8.360 nan 0.000 0.467 445 F N 2.009 121.694 119.950 -0.442 0.000 2.075 445 F HA -0.232 4.293 4.527 -0.002 0.000 0.297 445 F C 2.238 177.804 175.800 -0.391 0.000 1.113 445 F CA 1.636 59.283 58.000 -0.589 0.000 1.218 445 F CB -0.602 37.662 39.000 -1.227 0.000 0.984 445 F HN -0.088 nan 8.300 nan 0.000 0.472 446 V N -1.386 118.190 119.914 -0.563 0.000 2.594 446 V HA -0.263 3.855 4.120 -0.002 0.000 0.253 446 V C 2.344 178.273 176.094 -0.276 0.000 1.069 446 V CA 1.758 63.770 62.300 -0.480 0.000 1.082 446 V CB -2.012 29.710 31.823 -0.168 0.000 0.680 446 V HN 0.561 nan 8.190 nan 0.000 0.469 447 C N 0.106 119.279 119.300 -0.210 0.000 2.453 447 C HA 0.063 4.522 4.460 -0.002 0.000 0.277 447 C C 2.744 177.656 174.990 -0.129 0.000 1.262 447 C CA 1.094 60.038 59.018 -0.124 0.000 1.718 447 C CB -1.118 26.572 27.740 -0.084 0.000 2.031 447 C HN 0.605 nan 8.230 nan 0.000 0.480 448 L N 0.717 121.830 121.223 -0.185 0.000 2.042 448 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 448 L C 2.637 179.418 176.870 -0.149 0.000 1.076 448 L CA 1.663 56.420 54.840 -0.137 0.000 0.749 448 L CB -0.697 41.288 42.059 -0.124 0.000 0.893 448 L HN 0.398 nan 8.230 nan 0.000 0.432 449 K N -0.266 119.948 120.400 -0.309 0.000 2.097 449 K HA -0.149 4.169 4.320 -0.002 0.000 0.206 449 K C 2.259 178.897 176.600 0.064 0.000 1.049 449 K CA 1.547 57.685 56.287 -0.249 0.000 0.933 449 K CB 0.071 32.219 32.500 -0.587 0.000 0.717 449 K HN 0.137 nan 8.250 nan 0.000 0.442 450 S N 0.968 116.722 115.700 0.090 0.000 2.356 450 S HA -0.116 4.353 4.470 -0.002 0.000 0.223 450 S C 1.848 176.471 174.600 0.038 0.000 1.032 450 S CA 1.312 59.567 58.200 0.092 0.000 1.005 450 S CB -0.245 62.952 63.200 -0.005 0.000 0.867 450 S HN 0.262 nan 8.310 nan 0.000 0.449 451 I N 1.510 122.083 120.570 0.006 0.000 2.151 451 I HA -0.239 3.930 4.170 -0.002 0.000 0.243 451 I C 2.080 178.205 176.117 0.013 0.000 1.080 451 I CA 1.356 62.659 61.300 0.004 0.000 1.339 451 I CB -0.491 37.509 38.000 0.000 0.000 1.039 451 I HN 0.265 nan 8.210 nan 0.000 0.409 452 I N 0.130 120.711 120.570 0.018 0.000 2.208 452 I HA -0.320 3.849 4.170 -0.002 0.000 0.245 452 I C 2.564 178.704 176.117 0.039 0.000 1.097 452 I CA 1.261 62.572 61.300 0.018 0.000 1.363 452 I CB -0.345 37.660 38.000 0.008 0.000 1.051 452 I HN 0.276 nan 8.210 nan 0.000 0.413 453 L N 0.829 122.107 121.223 0.091 0.000 2.017 453 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 453 L C 2.188 179.116 176.870 0.097 0.000 1.073 453 L CA 1.949 56.859 54.840 0.117 0.000 0.745 453 L CB -0.433 41.702 42.059 0.127 0.000 0.894 453 L HN 0.135 nan 8.230 nan 0.000 0.432 454 L N -0.667 120.595 121.223 0.065 0.000 2.418 454 L HA -0.046 4.293 4.340 -0.002 0.000 0.218 454 L C 2.227 179.082 176.870 -0.024 0.000 1.125 454 L CA 0.879 55.748 54.840 0.047 0.000 0.835 454 L CB -0.542 41.532 42.059 0.025 0.000 0.953 454 L HN 0.486 nan 8.230 nan 0.000 0.454 455 N N -0.658 118.018 118.700 -0.041 0.000 2.436 455 N HA -0.074 4.665 4.740 -0.002 0.000 0.178 455 N C 1.691 177.108 175.510 -0.154 0.000 1.026 455 N CA 0.520 53.499 53.050 -0.118 0.000 0.880 455 N CB 0.376 38.815 38.487 -0.080 0.000 1.061 455 N HN 0.081 nan 8.380 nan 0.000 0.434 456 S N -0.507 115.146 115.700 -0.078 0.000 2.465 456 S HA -0.033 4.436 4.470 -0.002 0.000 0.241 456 S C 1.325 175.883 174.600 -0.070 0.000 1.000 456 S CA 1.128 59.285 58.200 -0.070 0.000 0.964 456 S CB -0.002 63.168 63.200 -0.050 0.000 0.763 456 S HN 0.564 nan 8.310 nan 0.000 0.512 457 G N -0.401 108.364 108.800 -0.059 0.000 3.829 457 G HA2 0.247 4.206 3.960 -0.002 0.000 0.279 457 G HA3 0.247 4.206 3.960 -0.002 0.000 0.279 457 G C 0.703 175.672 174.900 0.115 0.000 1.008 457 G CA -0.064 45.039 45.100 0.007 0.000 0.840 457 G HN 0.314 nan 8.290 nan 0.000 0.474 458 V N -0.227 119.652 119.914 -0.058 0.000 2.719 458 V HA 0.131 4.250 4.120 -0.002 0.000 0.252 458 V C 1.523 177.672 176.094 0.092 0.000 1.065 458 V CA 0.910 63.168 62.300 -0.069 0.000 1.086 458 V CB -0.433 31.237 31.823 -0.255 0.000 0.700 458 V HN 0.554 nan 8.190 nan 0.000 0.467 459 Y N 0.801 121.173 120.300 0.121 0.000 2.495 459 Y HA 0.488 5.037 4.550 -0.001 0.000 0.293 459 Y C 0.923 176.887 175.900 0.106 0.000 1.186 459 Y CA -0.032 58.134 58.100 0.110 0.000 1.266 459 Y CB -0.046 38.472 38.460 0.097 0.000 1.101 459 Y HN 0.457 nan 8.280 nan 0.000 0.517 470 E N 0.841 121.054 120.200 0.022 0.000 2.026 470 E HA -0.315 4.034 4.350 -0.002 0.000 0.206 470 E C 1.539 178.153 176.600 0.024 0.000 1.028 470 E CA 1.840 58.248 56.400 0.013 0.000 0.845 470 E CB -0.425 29.267 29.700 -0.013 0.000 0.772 470 E HN 0.800 nan 8.360 nan 0.000 0.462 471 E N 1.138 121.342 120.200 0.006 0.000 2.047 471 E HA -0.158 4.190 4.350 -0.002 0.000 0.191 471 E C 2.468 179.087 176.600 0.032 0.000 0.987 471 E CA 1.746 58.150 56.400 0.007 0.000 0.799 471 E CB -0.547 29.142 29.700 -0.019 0.000 0.752 471 E HN 0.506 nan 8.360 nan 0.000 0.449 472 K N 1.906 122.316 120.400 0.016 0.000 2.059 472 K HA -0.246 4.073 4.320 -0.002 0.000 0.212 472 K C 1.774 178.363 176.600 -0.020 0.000 1.050 472 K CA 2.303 58.568 56.287 -0.036 0.000 0.927 472 K CB -1.255 31.295 32.500 0.083 0.000 0.714 472 K HN 0.106 nan 8.250 nan 0.000 0.447 473 D N -1.229 119.249 120.400 0.130 0.000 2.123 473 D HA -0.113 4.525 4.640 -0.002 0.000 0.196 473 D C 1.917 178.291 176.300 0.122 0.000 0.992 473 D CA 1.587 55.694 54.000 0.179 0.000 0.833 473 D CB -0.329 40.550 40.800 0.132 0.000 0.954 473 D HN 0.795 nan 8.370 nan 0.000 0.455 474 H N 0.153 119.226 119.070 0.006 0.000 2.319 474 H HA -0.057 4.497 4.556 -0.002 0.000 0.299 474 H C 1.948 177.258 175.328 -0.031 0.000 1.092 474 H CA 1.481 57.522 56.048 -0.012 0.000 1.302 474 H CB -0.252 29.491 29.762 -0.032 0.000 1.373 474 H HN 0.118 nan 8.280 nan 0.000 0.497 475 I N -0.055 120.488 120.570 -0.045 0.000 2.163 475 I HA -0.326 3.843 4.170 -0.002 0.000 0.243 475 I C 2.257 178.285 176.117 -0.148 0.000 1.085 475 I CA 1.397 62.613 61.300 -0.139 0.000 1.347 475 I CB -0.435 37.454 38.000 -0.185 0.000 1.044 475 I HN 0.473 nan 8.210 nan 0.000 0.408 476 H N 0.898 119.965 119.070 -0.006 0.000 2.387 476 H HA -0.097 4.458 4.556 -0.002 0.000 0.299 476 H C 2.437 177.745 175.328 -0.034 0.000 1.090 476 H CA 1.306 57.355 56.048 0.001 0.000 1.332 476 H CB -0.259 29.526 29.762 0.037 0.000 1.386 476 H HN 0.327 nan 8.280 nan 0.000 0.516 477 R N -0.012 120.512 120.500 0.040 0.000 2.090 477 R HA -0.048 4.290 4.340 -0.002 0.000 0.228 477 R C 2.501 178.749 176.300 -0.087 0.000 1.110 477 R CA 0.877 56.960 56.100 -0.029 0.000 0.973 477 R CB -0.081 30.184 30.300 -0.058 0.000 0.869 477 R HN 0.056 nan 8.270 nan 0.000 0.440 478 V N 1.372 121.183 119.914 -0.171 0.000 2.358 478 V HA -0.213 3.905 4.120 -0.002 0.000 0.246 478 V C 2.232 178.285 176.094 -0.067 0.000 1.047 478 V CA 1.577 63.785 62.300 -0.154 0.000 1.035 478 V CB -0.412 31.289 31.823 -0.203 0.000 0.658 478 V HN 0.286 nan 8.190 nan 0.000 0.452 479 L N -0.187 121.016 121.223 -0.033 0.000 2.083 479 L HA -0.194 4.144 4.340 -0.002 0.000 0.209 479 L C 2.337 179.215 176.870 0.014 0.000 1.083 479 L CA 1.468 56.311 54.840 0.005 0.000 0.752 479 L CB -0.692 41.395 42.059 0.046 0.000 0.899 479 L HN 0.337 nan 8.230 nan 0.000 0.433 480 D N -0.041 120.369 120.400 0.016 0.000 2.117 480 D HA -0.192 4.447 4.640 -0.002 0.000 0.197 480 D C 2.148 178.448 176.300 0.001 0.000 0.987 480 D CA 1.076 55.085 54.000 0.015 0.000 0.829 480 D CB 0.022 40.831 40.800 0.015 0.000 0.961 480 D HN 0.026 nan 8.370 nan 0.000 0.460 481 K N 0.390 120.779 120.400 -0.018 0.000 2.057 481 K HA 0.001 4.320 4.320 -0.002 0.000 0.207 481 K C 2.011 178.599 176.600 -0.020 0.000 1.049 481 K CA 0.659 56.931 56.287 -0.026 0.000 0.931 481 K CB -0.251 32.222 32.500 -0.045 0.000 0.714 481 K HN 0.157 nan 8.250 nan 0.000 0.440 482 I N -0.010 120.548 120.570 -0.019 0.000 2.394 482 I HA -0.237 3.932 4.170 -0.002 0.000 0.251 482 I C 1.709 177.826 176.117 0.000 0.000 1.136 482 I CA 1.199 62.490 61.300 -0.015 0.000 1.425 482 I CB -0.395 37.594 38.000 -0.020 0.000 1.079 482 I HN 0.171 nan 8.210 nan 0.000 0.425 483 T N 0.263 114.823 114.554 0.011 0.000 2.746 483 T HA -0.161 4.188 4.350 -0.002 0.000 0.267 483 T C 1.450 176.169 174.700 0.032 0.000 1.039 483 T CA 1.561 63.676 62.100 0.026 0.000 1.142 483 T CB -0.322 68.568 68.868 0.036 0.000 0.866 483 T HN 0.303 nan 8.240 nan 0.000 0.444 484 D N 1.080 121.495 120.400 0.025 0.000 2.123 484 D HA -0.075 4.564 4.640 -0.002 0.000 0.196 484 D C 2.323 178.648 176.300 0.040 0.000 0.992 484 D CA 1.242 55.260 54.000 0.030 0.000 0.833 484 D CB -0.784 40.020 40.800 0.007 0.000 0.954 484 D HN 0.336 nan 8.370 nan 0.000 0.455 485 T N 1.119 115.685 114.554 0.020 0.000 2.674 485 T HA -0.096 4.252 4.350 -0.002 0.000 0.265 485 T C 2.248 176.985 174.700 0.061 0.000 1.039 485 T CA 0.606 62.724 62.100 0.031 0.000 1.150 485 T CB -0.481 68.387 68.868 0.000 0.000 0.864 485 T HN 0.104 nan 8.240 nan 0.000 0.427 486 L N 0.523 121.765 121.223 0.031 0.000 2.013 486 L HA -0.133 4.206 4.340 -0.002 0.000 0.212 486 L C 2.550 179.436 176.870 0.026 0.000 1.073 486 L CA 1.065 55.917 54.840 0.020 0.000 0.753 486 L CB -0.584 41.480 42.059 0.010 0.000 0.890 486 L HN 0.251 nan 8.230 nan 0.000 0.432 487 I N -0.830 119.762 120.570 0.037 0.000 2.208 487 I HA -0.355 3.813 4.170 -0.002 0.000 0.245 487 I C 2.543 178.677 176.117 0.029 0.000 1.097 487 I CA 1.681 62.992 61.300 0.018 0.000 1.363 487 I CB -1.486 36.533 38.000 0.032 0.000 1.051 487 I HN 0.459 nan 8.210 nan 0.000 0.413 488 H N 1.373 120.430 119.070 -0.021 0.000 2.353 488 H HA -0.125 4.430 4.556 -0.002 0.000 0.300 488 H C 2.370 177.685 175.328 -0.021 0.000 1.090 488 H CA 1.444 57.480 56.048 -0.019 0.000 1.327 488 H CB 0.092 29.846 29.762 -0.013 0.000 1.383 488 H HN 0.241 nan 8.280 nan 0.000 0.508 489 L N 0.102 121.334 121.223 0.014 0.000 2.127 489 L HA -0.228 4.111 4.340 -0.002 0.000 0.211 489 L C 2.843 179.663 176.870 -0.083 0.000 1.089 489 L CA 1.154 55.971 54.840 -0.038 0.000 0.757 489 L CB -0.300 41.764 42.059 0.008 0.000 0.899 489 L HN 0.334 nan 8.230 nan 0.000 0.434 490 M N -1.063 118.494 119.600 -0.072 0.000 2.236 490 M HA -0.067 4.412 4.480 -0.002 0.000 0.266 490 M C 2.525 178.765 176.300 -0.101 0.000 1.070 490 M CA 1.437 56.693 55.300 -0.074 0.000 1.137 490 M CB -0.418 32.144 32.600 -0.063 0.000 1.378 490 M HN 0.254 nan 8.290 nan 0.000 0.426 491 A N 1.309 124.049 122.820 -0.134 0.000 1.902 491 A HA -0.148 4.170 4.320 -0.002 0.000 0.217 491 A C 2.427 179.911 177.584 -0.166 0.000 1.181 491 A CA 2.423 54.374 52.037 -0.143 0.000 0.623 491 A CB -1.015 17.898 19.000 -0.145 0.000 0.818 491 A HN 0.447 nan 8.150 nan 0.000 0.443 492 K N -0.562 119.689 120.400 -0.249 0.000 2.209 492 K HA 0.277 4.596 4.320 -0.002 0.000 0.204 492 K C 2.034 178.567 176.600 -0.112 0.000 1.048 492 K CA 1.699 57.861 56.287 -0.208 0.000 0.940 492 K CB -1.168 31.172 32.500 -0.266 0.000 0.729 492 K HN 0.950 nan 8.250 nan 0.000 0.451 493 A N -0.631 122.132 122.820 -0.094 0.000 2.238 493 A HA 0.456 4.775 4.320 -0.002 0.000 0.208 493 A C 1.850 179.405 177.584 -0.049 0.000 1.177 493 A CA 1.028 53.030 52.037 -0.058 0.000 0.804 493 A CB -0.624 18.349 19.000 -0.045 0.000 0.823 493 A HN 1.598 nan 8.150 nan 0.000 0.482 494 G N -1.151 107.613 108.800 -0.060 0.000 2.142 494 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.225 494 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.225 494 G C -0.049 174.825 174.900 -0.044 0.000 1.015 494 G CA 0.116 45.188 45.100 -0.047 0.000 0.716 494 G HN 0.388 nan 8.290 nan 0.000 0.508 495 L N 1.591 122.781 121.223 -0.054 0.000 2.350 495 L HA 0.512 4.851 4.340 -0.002 0.000 0.275 495 L C 1.636 178.471 176.870 -0.058 0.000 1.099 495 L CA -0.081 54.728 54.840 -0.052 0.000 0.808 495 L CB 1.126 43.150 42.059 -0.058 0.000 1.149 495 L HN 0.439 nan 8.230 nan 0.000 0.442 496 T N -0.505 114.021 114.554 -0.047 0.000 2.860 496 T HA 0.188 4.537 4.350 -0.002 0.000 0.299 496 T C 1.404 176.061 174.700 -0.073 0.000 1.045 496 T CA -0.660 61.414 62.100 -0.043 0.000 1.071 496 T CB 0.837 69.692 68.868 -0.022 0.000 0.985 496 T HN 0.480 nan 8.240 nan 0.000 0.537 497 L N 0.540 121.723 121.223 -0.065 0.000 2.081 497 L HA -0.188 4.150 4.340 -0.002 0.000 0.212 497 L C 3.191 179.988 176.870 -0.122 0.000 1.080 497 L CA 1.792 56.562 54.840 -0.115 0.000 0.754 497 L CB -0.571 41.488 42.059 -0.000 0.000 0.893 497 L HN 0.853 nan 8.230 nan 0.000 0.433 498 Q N -0.299 119.499 119.800 -0.003 0.000 2.049 498 Q HA -0.228 4.111 4.340 -0.002 0.000 0.198 498 Q C 2.226 178.234 176.000 0.013 0.000 0.971 498 Q CA 1.345 57.182 55.803 0.056 0.000 0.833 498 Q CB 0.052 28.820 28.738 0.050 0.000 0.896 498 Q HN 0.528 nan 8.270 nan 0.000 0.434 499 Q N -0.258 119.528 119.800 -0.023 0.000 2.226 499 Q HA -0.198 4.141 4.340 -0.002 0.000 0.204 499 Q C 2.036 178.003 176.000 -0.055 0.000 0.975 499 Q CA 1.299 57.087 55.803 -0.025 0.000 0.866 499 Q CB 0.101 28.823 28.738 -0.027 0.000 0.915 499 Q HN 0.490 nan 8.270 nan 0.000 0.440 500 Q N -0.558 119.158 119.800 -0.140 0.000 2.020 500 Q HA -0.143 4.196 4.340 -0.002 0.000 0.198 500 Q C 1.886 177.787 176.000 -0.165 0.000 0.974 500 Q CA 0.995 56.677 55.803 -0.201 0.000 0.829 500 Q CB -0.000 28.537 28.738 -0.335 0.000 0.894 500 Q HN 0.552 nan 8.270 nan 0.000 0.433 501 H N 0.577 119.655 119.070 0.013 0.000 2.457 501 H HA -0.043 4.512 4.556 -0.001 0.000 0.294 501 H C 1.898 177.238 175.328 0.020 0.000 1.064 501 H CA 1.038 57.096 56.048 0.017 0.000 1.330 501 H CB 0.143 29.914 29.762 0.015 0.000 1.395 501 H HN 0.382 nan 8.280 nan 0.000 0.541 502 Q N 0.460 120.327 119.800 0.112 0.000 2.049 502 Q HA -0.077 4.262 4.340 -0.002 0.000 0.198 502 Q C 2.467 178.501 176.000 0.058 0.000 0.971 502 Q CA 0.753 56.602 55.803 0.076 0.000 0.833 502 Q CB 0.076 28.846 28.738 0.054 0.000 0.896 502 Q HN 0.279 nan 8.270 nan 0.000 0.434 503 R N 0.573 121.095 120.500 0.037 0.000 2.115 503 R HA -0.144 4.195 4.340 -0.002 0.000 0.230 503 R C 2.202 178.527 176.300 0.042 0.000 1.111 503 R CA 0.707 56.827 56.100 0.032 0.000 0.976 503 R CB -0.147 30.159 30.300 0.011 0.000 0.870 503 R HN 0.190 nan 8.270 nan 0.000 0.445 504 L N 0.589 121.839 121.223 0.046 0.000 2.046 504 L HA -0.064 4.274 4.340 -0.002 0.000 0.208 504 L C 2.191 179.102 176.870 0.068 0.000 1.077 504 L CA 2.160 57.034 54.840 0.056 0.000 0.747 504 L CB -0.653 41.451 42.059 0.074 0.000 0.896 504 L HN 0.223 nan 8.230 nan 0.000 0.432 505 A N -1.031 121.835 122.820 0.076 0.000 1.873 505 A HA -0.249 4.069 4.320 -0.002 0.000 0.215 505 A C 2.163 179.795 177.584 0.079 0.000 1.186 505 A CA 1.742 53.824 52.037 0.075 0.000 0.616 505 A CB -0.641 18.402 19.000 0.071 0.000 0.823 505 A HN 0.642 nan 8.150 nan 0.000 0.442 506 Q N -0.337 119.509 119.800 0.076 0.000 2.096 506 Q HA -0.150 4.188 4.340 -0.002 0.000 0.204 506 Q C 2.084 178.151 176.000 0.110 0.000 0.982 506 Q CA 1.619 57.473 55.803 0.085 0.000 0.850 506 Q CB -0.400 28.382 28.738 0.073 0.000 0.901 506 Q HN 0.673 nan 8.270 nan 0.000 0.422 507 L N 0.074 121.357 121.223 0.100 0.000 2.056 507 L HA -0.182 4.157 4.340 -0.002 0.000 0.207 507 L C 2.246 179.191 176.870 0.126 0.000 1.078 507 L CA 0.920 55.829 54.840 0.116 0.000 0.749 507 L CB -0.311 41.786 42.059 0.063 0.000 0.901 507 L HN 0.260 nan 8.230 nan 0.000 0.433 508 L N -0.742 120.541 121.223 0.098 0.000 2.156 508 L HA -0.173 4.165 4.340 -0.002 0.000 0.208 508 L C 2.400 179.334 176.870 0.108 0.000 1.095 508 L CA 0.781 55.676 54.840 0.092 0.000 0.770 508 L CB -0.308 41.795 42.059 0.073 0.000 0.914 508 L HN 0.279 nan 8.230 nan 0.000 0.439 509 L N -0.407 120.891 121.223 0.123 0.000 2.141 509 L HA -0.174 4.164 4.340 -0.002 0.000 0.209 509 L C 2.409 179.433 176.870 0.257 0.000 1.094 509 L CA 1.032 55.962 54.840 0.150 0.000 0.763 509 L CB -0.277 41.873 42.059 0.150 0.000 0.908 509 L HN 0.233 nan 8.230 nan 0.000 0.437 510 I N -0.205 120.513 120.570 0.246 0.000 2.361 510 I HA -0.302 3.867 4.170 -0.002 0.000 0.251 510 I C 2.303 178.568 176.117 0.245 0.000 1.133 510 I CA 1.156 62.620 61.300 0.274 0.000 1.413 510 I CB -0.188 37.963 38.000 0.251 0.000 1.073 510 I HN 0.263 nan 8.210 nan 0.000 0.424 511 L N -0.282 121.048 121.223 0.179 0.000 2.131 511 L HA -0.206 4.132 4.340 -0.002 0.000 0.210 511 L C 2.692 179.608 176.870 0.077 0.000 1.092 511 L CA 1.143 56.054 54.840 0.119 0.000 0.759 511 L CB -0.624 41.487 42.059 0.086 0.000 0.903 511 L HN 0.252 nan 8.230 nan 0.000 0.435 512 S N -0.965 114.762 115.700 0.045 0.000 2.382 512 S HA -0.178 4.291 4.470 -0.002 0.000 0.228 512 S C 1.956 176.488 174.600 -0.114 0.000 1.027 512 S CA 0.942 59.098 58.200 -0.073 0.000 0.991 512 S CB -0.245 62.843 63.200 -0.187 0.000 0.823 512 S HN 0.490 nan 8.310 nan 0.000 0.469 513 H N 0.168 119.257 119.070 0.032 0.000 2.470 513 H HA 0.117 4.672 4.556 -0.002 0.000 0.289 513 H C 2.109 177.468 175.328 0.052 0.000 1.033 513 H CA 1.300 57.364 56.048 0.026 0.000 1.331 513 H CB -0.123 29.624 29.762 -0.025 0.000 1.414 513 H HN 0.439 nan 8.280 nan 0.000 0.545 514 I N 0.714 121.366 120.570 0.136 0.000 2.353 514 I HA -0.206 3.962 4.170 -0.002 0.000 0.248 514 I C 2.809 178.946 176.117 0.035 0.000 1.119 514 I CA 0.712 62.052 61.300 0.067 0.000 1.417 514 I CB -0.048 37.989 38.000 0.061 0.000 1.078 514 I HN 0.021 nan 8.210 nan 0.000 0.421 515 R N 0.700 121.221 120.500 0.035 0.000 2.083 515 R HA -0.263 4.076 4.340 -0.002 0.000 0.237 515 R C 2.349 178.658 176.300 0.014 0.000 1.137 515 R CA 1.995 58.098 56.100 0.005 0.000 0.951 515 R CB -0.840 29.465 30.300 0.009 0.000 0.851 515 R HN 0.427 nan 8.270 nan 0.000 0.434 516 H N -0.511 118.536 119.070 -0.038 0.000 2.319 516 H HA -0.080 4.475 4.556 -0.002 0.000 0.299 516 H C 1.856 177.171 175.328 -0.022 0.000 1.092 516 H CA 2.651 58.681 56.048 -0.030 0.000 1.302 516 H CB -0.088 29.658 29.762 -0.027 0.000 1.373 516 H HN 0.201 nan 8.280 nan 0.000 0.497 517 M N -0.903 118.729 119.600 0.054 0.000 2.117 517 M HA -0.176 4.302 4.480 -0.002 0.000 0.262 517 M C 2.665 178.909 176.300 -0.093 0.000 1.065 517 M CA 1.599 56.891 55.300 -0.013 0.000 1.114 517 M CB -0.232 32.383 32.600 0.026 0.000 1.361 517 M HN 0.305 nan 8.290 nan 0.000 0.408 518 S N 0.661 116.299 115.700 -0.102 0.000 2.368 518 S HA -0.143 4.326 4.470 -0.002 0.000 0.225 518 S C 1.642 176.146 174.600 -0.159 0.000 1.030 518 S CA 1.531 59.638 58.200 -0.156 0.000 0.999 518 S CB -0.274 62.819 63.200 -0.178 0.000 0.844 518 S HN 0.440 nan 8.310 nan 0.000 0.459 519 N N 1.474 120.080 118.700 -0.155 0.000 2.084 519 N HA -0.026 4.712 4.740 -0.002 0.000 0.190 519 N C 1.745 177.159 175.510 -0.159 0.000 1.030 519 N CA 0.956 53.915 53.050 -0.151 0.000 0.849 519 N CB -0.364 38.029 38.487 -0.157 0.000 1.012 519 N HN 0.324 nan 8.380 nan 0.000 0.423 520 K N 0.685 120.951 120.400 -0.223 0.000 2.009 520 K HA -0.032 4.286 4.320 -0.002 0.000 0.210 520 K C 2.076 178.625 176.600 -0.085 0.000 1.049 520 K CA 1.246 57.432 56.287 -0.168 0.000 0.929 520 K CB -1.047 31.343 32.500 -0.185 0.000 0.714 520 K HN 0.279 nan 8.250 nan 0.000 0.440 521 G N 0.979 109.732 108.800 -0.078 0.000 2.442 521 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.219 521 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.219 521 G C 1.596 176.475 174.900 -0.035 0.000 1.141 521 G CA 1.028 46.102 45.100 -0.044 0.000 0.763 521 G HN 0.211 nan 8.290 nan 0.000 0.554 522 M N 1.301 120.864 119.600 -0.062 0.000 2.229 522 M HA 0.004 4.482 4.480 -0.002 0.000 0.264 522 M C 2.477 178.774 176.300 -0.005 0.000 1.063 522 M CA 1.764 57.044 55.300 -0.032 0.000 1.114 522 M CB -0.239 32.327 32.600 -0.056 0.000 1.387 522 M HN 0.577 nan 8.290 nan 0.000 0.420 523 E N -2.770 117.419 120.200 -0.019 0.000 2.371 523 E HA -0.082 4.267 4.350 -0.002 0.000 0.194 523 E C 1.813 178.416 176.600 0.005 0.000 1.012 523 E CA 1.094 57.490 56.400 -0.007 0.000 0.860 523 E CB -0.892 28.797 29.700 -0.018 0.000 0.811 523 E HN 0.749 nan 8.360 nan 0.000 0.502 524 H N 1.077 120.150 119.070 0.006 0.000 2.395 524 H HA 0.195 4.749 4.556 -0.002 0.000 0.299 524 H C 2.460 177.805 175.328 0.028 0.000 1.070 524 H CA 1.968 58.026 56.048 0.017 0.000 1.356 524 H CB -0.937 28.838 29.762 0.021 0.000 1.401 524 H HN 0.304 nan 8.280 nan 0.000 0.524 525 L N 0.217 121.461 121.223 0.036 0.000 2.027 525 L HA 0.238 4.577 4.340 -0.002 0.000 0.206 525 L C 2.394 179.290 176.870 0.043 0.000 1.074 525 L CA 2.024 56.895 54.840 0.051 0.000 0.745 525 L CB -2.324 39.782 42.059 0.079 0.000 0.898 525 L HN 1.147 nan 8.230 nan 0.000 0.433 535 P HA 0.401 nan 4.420 nan 0.000 0.267 535 P C 0.440 177.657 177.300 -0.139 0.000 1.328 535 P CA 0.691 63.574 63.100 -0.361 0.000 0.990 535 P CB 0.443 31.642 31.700 -0.835 0.000 1.168 536 S N 2.261 117.928 115.700 -0.056 0.000 2.625 536 S HA 0.096 4.564 4.470 -0.002 0.000 0.262 536 S C 1.073 175.712 174.600 0.064 0.000 1.223 536 S CA -0.350 57.874 58.200 0.041 0.000 0.993 536 S CB 0.025 63.258 63.200 0.054 0.000 1.051 536 S HN 0.403 nan 8.310 nan 0.000 0.562 537 Y N 0.545 120.851 120.300 0.010 0.000 2.263 537 Y HA -0.038 4.511 4.550 -0.002 0.000 0.292 537 Y C 1.868 177.766 175.900 -0.002 0.000 1.130 537 Y CA 1.945 60.052 58.100 0.012 0.000 1.179 537 Y CB -0.323 38.152 38.460 0.024 0.000 0.998 537 Y HN 0.609 nan 8.280 nan 0.000 0.532 538 D N -0.107 120.352 120.400 0.098 0.000 2.194 538 D HA -0.116 4.523 4.640 -0.002 0.000 0.204 538 D C 2.092 178.359 176.300 -0.056 0.000 0.964 538 D CA 0.732 54.744 54.000 0.021 0.000 0.846 538 D CB -0.193 40.660 40.800 0.088 0.000 0.962 538 D HN 0.367 nan 8.370 nan 0.000 0.490 539 L N 0.794 121.984 121.223 -0.055 0.000 2.042 539 L HA -0.130 4.209 4.340 -0.002 0.000 0.210 539 L C 2.060 178.864 176.870 -0.110 0.000 1.076 539 L CA 1.507 56.299 54.840 -0.080 0.000 0.749 539 L CB -0.624 41.378 42.059 -0.095 0.000 0.893 539 L HN -0.014 nan 8.230 nan 0.000 0.432 540 L N -1.417 119.719 121.223 -0.146 0.000 2.044 540 L HA -0.166 4.173 4.340 -0.002 0.000 0.205 540 L C 2.506 179.285 176.870 -0.152 0.000 1.075 540 L CA 1.234 55.986 54.840 -0.148 0.000 0.747 540 L CB -0.561 41.405 42.059 -0.155 0.000 0.903 540 L HN 0.318 nan 8.230 nan 0.000 0.435 541 L N 0.322 121.402 121.223 -0.238 0.000 2.127 541 L HA -0.245 4.094 4.340 -0.002 0.000 0.211 541 L C 2.812 179.622 176.870 -0.101 0.000 1.089 541 L CA 1.914 56.628 54.840 -0.209 0.000 0.757 541 L CB -0.378 41.505 42.059 -0.293 0.000 0.899 541 L HN 0.363 nan 8.230 nan 0.000 0.434 542 E N -0.298 119.852 120.200 -0.082 0.000 2.112 542 E HA -0.211 4.138 4.350 -0.002 0.000 0.190 542 E C 1.921 178.494 176.600 -0.045 0.000 0.979 542 E CA 1.430 57.801 56.400 -0.049 0.000 0.814 542 E CB -0.693 28.984 29.700 -0.039 0.000 0.762 542 E HN 0.656 nan 8.360 nan 0.000 0.460 543 M N -0.220 119.347 119.600 -0.055 0.000 2.229 543 M HA 0.135 4.613 4.480 -0.002 0.000 0.264 543 M C 1.179 177.462 176.300 -0.029 0.000 1.063 543 M CA 0.439 55.712 55.300 -0.045 0.000 1.114 543 M CB -0.220 32.346 32.600 -0.057 0.000 1.387 543 M HN 0.212 nan 8.290 nan 0.000 0.420 544 L N 0.000 121.208 121.223 -0.026 0.000 2.949 544 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 544 L CA 0.000 54.840 54.840 0.001 0.000 0.813 544 L CB 0.000 42.065 42.059 0.010 0.000 0.961 544 L HN 0.000 nan 8.230 nan 0.000 0.502