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 3hm1_1_A DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYDPTR PFSEASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLEXAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KXVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFXXXX XXXXEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMKXKNVVP LSDLLLEMLD AHR 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 0.000 176.883 176.870 0.022 0.000 1.165 306 L CA 0.000 54.853 54.840 0.021 0.000 0.813 306 L CB 0.000 42.066 42.059 0.011 0.000 0.961 307 A N 1.083 123.926 122.820 0.038 0.000 1.969 307 A HA 0.159 4.530 4.320 0.085 0.000 0.218 307 A C 1.913 179.499 177.584 0.003 0.000 1.169 307 A CA 1.729 53.777 52.037 0.019 0.000 0.635 307 A CB -0.425 18.590 19.000 0.026 0.000 0.810 307 A HN 0.380 nan 8.150 nan 0.000 0.445 308 L N 0.442 121.676 121.223 0.018 0.000 2.552 308 L HA -0.022 4.369 4.340 0.085 0.000 0.227 308 L C 2.147 179.017 176.870 -0.000 0.000 1.146 308 L CA 1.443 56.285 54.840 0.003 0.000 0.858 308 L CB 0.050 42.122 42.059 0.021 0.000 0.969 308 L HN 0.485 nan 8.230 nan 0.000 0.451 309 S N -2.234 113.467 115.700 0.002 0.000 2.554 309 S HA 0.242 4.762 4.470 0.085 0.000 0.226 309 S C 0.502 175.095 174.600 -0.013 0.000 0.980 309 S CA -0.438 57.760 58.200 -0.004 0.000 0.939 309 S CB 0.021 63.222 63.200 0.001 0.000 0.832 309 S HN -0.021 nan 8.310 nan 0.000 0.486 310 L N 3.679 124.891 121.223 -0.017 0.000 2.436 310 L HA 0.420 4.811 4.340 0.085 0.000 0.265 310 L C 1.079 177.923 176.870 -0.043 0.000 1.168 310 L CA 0.283 55.107 54.840 -0.027 0.000 0.815 310 L CB 0.827 42.870 42.059 -0.027 0.000 1.109 310 L HN 0.472 nan 8.230 nan 0.000 0.462 311 T N -0.480 114.041 114.554 -0.055 0.000 2.882 311 T HA 0.465 4.866 4.350 0.085 0.000 0.287 311 T C 1.324 175.947 174.700 -0.127 0.000 1.014 311 T CA -0.139 61.908 62.100 -0.089 0.000 1.049 311 T CB 0.951 69.764 68.868 -0.090 0.000 1.001 311 T HN 0.654 nan 8.240 nan 0.000 0.525 312 A N 2.099 124.793 122.820 -0.210 0.000 1.869 312 A HA -0.183 4.187 4.320 0.085 0.000 0.218 312 A C 2.108 179.553 177.584 -0.231 0.000 1.203 312 A CA 2.233 54.104 52.037 -0.277 0.000 0.638 312 A CB -1.356 17.292 19.000 -0.587 0.000 0.831 312 A HN 0.967 nan 8.150 nan 0.000 0.450 313 D N -0.458 119.775 120.400 -0.279 0.000 2.126 313 D HA -0.206 4.485 4.640 0.085 0.000 0.190 313 D C 2.238 178.509 176.300 -0.049 0.000 1.001 313 D CA 1.936 55.871 54.000 -0.108 0.000 0.841 313 D CB -0.381 40.379 40.800 -0.066 0.000 0.949 313 D HN 0.872 nan 8.370 nan 0.000 0.446 314 Q N -0.658 119.109 119.800 -0.055 0.000 2.425 314 Q HA 0.032 4.423 4.340 0.085 0.000 0.204 314 Q C 1.887 177.871 176.000 -0.028 0.000 0.933 314 Q CA 0.225 56.011 55.803 -0.029 0.000 0.939 314 Q CB -0.070 28.653 28.738 -0.024 0.000 1.044 314 Q HN 0.195 nan 8.270 nan 0.000 0.513 315 M N 1.046 120.621 119.600 -0.042 0.000 2.098 315 M HA -0.063 4.468 4.480 0.085 0.000 0.262 315 M C 1.870 178.159 176.300 -0.019 0.000 1.072 315 M CA 1.351 56.630 55.300 -0.035 0.000 1.133 315 M CB -0.350 32.224 32.600 -0.045 0.000 1.344 315 M HN 0.048 nan 8.290 nan 0.000 0.414 316 V N -0.411 119.496 119.914 -0.012 0.000 2.287 316 V HA -0.281 3.890 4.120 0.085 0.000 0.248 316 V C 2.533 178.637 176.094 0.017 0.000 1.053 316 V CA 2.203 64.508 62.300 0.008 0.000 1.027 316 V CB -0.992 30.849 31.823 0.029 0.000 0.646 316 V HN 0.628 nan 8.190 nan 0.000 0.447 317 S N -0.713 114.995 115.700 0.013 0.000 2.356 317 S HA -0.186 4.334 4.470 0.085 0.000 0.223 317 S C 2.126 176.739 174.600 0.022 0.000 1.032 317 S CA 1.529 59.741 58.200 0.020 0.000 1.005 317 S CB -0.366 62.842 63.200 0.013 0.000 0.867 317 S HN 0.659 nan 8.310 nan 0.000 0.449 318 A N 0.735 123.561 122.820 0.010 0.000 1.969 318 A HA 0.067 4.437 4.320 0.085 0.000 0.218 318 A C 2.057 179.651 177.584 0.017 0.000 1.169 318 A CA 0.995 53.036 52.037 0.007 0.000 0.635 318 A CB -0.478 18.515 19.000 -0.011 0.000 0.810 318 A HN 0.520 nan 8.150 nan 0.000 0.445 319 L N -0.839 120.398 121.223 0.024 0.000 2.049 319 L HA -0.047 4.343 4.340 0.085 0.000 0.203 319 L C 2.375 179.307 176.870 0.104 0.000 1.074 319 L CA 0.686 55.560 54.840 0.057 0.000 0.749 319 L CB -0.570 41.512 42.059 0.038 0.000 0.907 319 L HN 0.309 nan 8.230 nan 0.000 0.439 320 L N 0.328 121.597 121.223 0.076 0.000 2.263 320 L HA -0.253 4.138 4.340 0.085 0.000 0.216 320 L C 2.156 179.084 176.870 0.097 0.000 1.111 320 L CA 1.522 56.414 54.840 0.087 0.000 0.773 320 L CB -0.561 41.538 42.059 0.067 0.000 0.906 320 L HN 0.540 nan 8.230 nan 0.000 0.439 321 D N -0.218 120.232 120.400 0.085 0.000 2.367 321 D HA -0.027 4.664 4.640 0.085 0.000 0.207 321 D C 1.710 178.070 176.300 0.101 0.000 1.034 321 D CA 0.777 54.825 54.000 0.080 0.000 0.861 321 D CB 0.628 41.462 40.800 0.055 0.000 0.943 321 D HN 0.225 nan 8.370 nan 0.000 0.515 322 A N 0.511 123.409 122.820 0.131 0.000 2.147 322 A HA 0.057 4.427 4.320 0.085 0.000 0.211 322 A C 0.968 178.754 177.584 0.336 0.000 1.160 322 A CA -0.058 52.088 52.037 0.182 0.000 0.781 322 A CB -0.074 18.984 19.000 0.097 0.000 0.842 322 A HN 0.041 nan 8.150 nan 0.000 0.475 323 E N 1.525 121.893 120.200 0.280 0.000 2.829 323 E HA 0.009 4.409 4.350 0.085 0.000 0.264 323 E C -2.247 174.439 176.600 0.143 0.000 0.922 323 E CA -0.478 56.042 56.400 0.200 0.000 0.960 323 E CB 0.025 29.812 29.700 0.145 0.000 0.918 323 E HN 0.281 nan 8.360 nan 0.000 0.497 324 P HA 0.171 nan 4.420 nan 0.000 0.274 324 P C -2.277 174.997 177.300 -0.044 0.000 1.231 324 P CA -1.038 62.071 63.100 0.015 0.000 0.790 324 P CB -0.102 31.573 31.700 -0.041 0.000 0.951 325 P HA 0.182 nan 4.420 nan 0.000 0.272 325 P C -0.351 176.882 177.300 -0.113 0.000 1.223 325 P CA 0.066 63.094 63.100 -0.119 0.000 0.784 325 P CB 0.621 32.208 31.700 -0.189 0.000 0.923 326 I N 2.321 122.869 120.570 -0.036 0.000 2.363 326 I HA 0.041 4.261 4.170 0.085 0.000 0.292 326 I C 0.669 176.786 176.117 0.001 0.000 1.075 326 I CA -0.529 60.753 61.300 -0.030 0.000 1.333 326 I CB 0.158 38.140 38.000 -0.030 0.000 1.415 326 I HN 0.121 nan 8.210 nan 0.000 0.502 327 L N 7.420 128.639 121.223 -0.007 0.000 2.468 327 L HA 0.322 4.712 4.340 0.085 0.000 0.254 327 L C -0.232 176.687 176.870 0.082 0.000 1.171 327 L CA -0.164 54.721 54.840 0.075 0.000 0.809 327 L CB 0.121 42.225 42.059 0.073 0.000 1.155 327 L HN 0.288 nan 8.230 nan 0.000 0.473 328 Y N -0.862 119.459 120.300 0.035 0.000 2.534 328 Y HA 0.460 5.061 4.550 0.086 0.000 0.329 328 Y C 0.480 176.417 175.900 0.061 0.000 1.154 328 Y CA -0.161 57.966 58.100 0.046 0.000 1.192 328 Y CB 1.942 40.428 38.460 0.044 0.000 1.275 328 Y HN 0.529 nan 8.280 nan 0.000 0.491 329 S N 0.444 116.260 115.700 0.195 0.000 2.578 329 S HA 0.195 4.716 4.470 0.085 0.000 0.283 329 S C 0.056 174.776 174.600 0.200 0.000 1.195 329 S CA -0.612 57.685 58.200 0.162 0.000 1.050 329 S CB 0.868 64.141 63.200 0.122 0.000 1.012 329 S HN 0.735 nan 8.310 nan 0.000 0.511 330 E N 2.761 123.046 120.200 0.142 0.000 2.304 330 E HA 0.153 4.554 4.350 0.085 0.000 0.212 330 E C -0.908 175.751 176.600 0.098 0.000 1.185 330 E CA -0.395 56.069 56.400 0.106 0.000 1.326 330 E CB -0.131 29.605 29.700 0.060 0.000 1.283 330 E HN 0.612 nan 8.360 nan 0.000 0.440 331 Y N 0.621 120.927 120.300 0.009 0.000 2.425 331 Y HA 0.172 4.773 4.550 0.086 0.000 0.331 331 Y C -0.340 175.555 175.900 -0.008 0.000 1.157 331 Y CA -0.442 57.639 58.100 -0.031 0.000 1.372 331 Y CB 0.769 39.217 38.460 -0.020 0.000 1.253 331 Y HN -0.052 nan 8.280 nan 0.000 0.536 332 D N 8.449 128.441 120.400 -0.680 0.000 2.454 332 D HA 0.257 4.948 4.640 0.085 0.000 0.225 332 D C -1.993 173.779 176.300 -0.879 0.000 1.081 332 D CA -2.463 51.191 54.000 -0.578 0.000 0.864 332 D CB 1.305 41.927 40.800 -0.296 0.000 1.040 332 D HN 0.426 nan 8.370 nan 0.000 0.517 333 P HA -0.090 nan 4.420 nan 0.000 0.242 333 P C 0.869 178.079 177.300 -0.151 0.000 1.198 333 P CA 0.708 63.572 63.100 -0.394 0.000 0.756 333 P CB -0.021 31.655 31.700 -0.040 0.000 0.911 334 T N -2.809 111.634 114.554 -0.184 0.000 3.023 334 T HA 0.068 4.469 4.350 0.085 0.000 0.249 334 T C 0.881 175.546 174.700 -0.058 0.000 1.050 334 T CA -0.236 61.814 62.100 -0.083 0.000 1.088 334 T CB -0.168 68.655 68.868 -0.075 0.000 0.946 334 T HN 0.169 nan 8.240 nan 0.000 0.480 335 R N 2.425 122.867 120.500 -0.097 0.000 2.360 335 R HA 0.653 5.044 4.340 0.085 0.000 0.318 335 R C -2.868 173.436 176.300 0.006 0.000 0.950 335 R CA -1.881 54.192 56.100 -0.044 0.000 0.837 335 R CB 0.247 30.511 30.300 -0.060 0.000 1.165 335 R HN 0.042 nan 8.270 nan 0.000 0.458 336 P HA 0.007 nan 4.420 nan 0.000 0.271 336 P C -0.742 176.705 177.300 0.245 0.000 1.238 336 P CA -0.150 63.090 63.100 0.234 0.000 0.794 336 P CB 0.388 32.185 31.700 0.162 0.000 0.959 337 F N -0.097 119.894 119.950 0.068 0.000 2.410 337 F HA 0.305 4.880 4.527 0.080 0.000 0.334 337 F C 1.535 177.346 175.800 0.019 0.000 1.134 337 F CA 0.328 58.358 58.000 0.050 0.000 1.227 337 F CB 0.512 39.527 39.000 0.026 0.000 1.194 337 F HN 0.319 nan 8.300 nan 0.000 0.571 338 S N 0.407 116.191 115.700 0.139 0.000 2.661 338 S HA 0.378 4.898 4.470 0.085 0.000 0.285 338 S C 0.517 175.162 174.600 0.075 0.000 1.138 338 S CA -0.390 57.862 58.200 0.087 0.000 0.855 338 S CB 1.470 64.690 63.200 0.034 0.000 1.136 338 S HN 0.651 nan 8.310 nan 0.000 0.484 339 E N 1.564 121.794 120.200 0.049 0.000 2.070 339 E HA -0.148 4.253 4.350 0.085 0.000 0.197 339 E C 1.917 178.528 176.600 0.020 0.000 1.004 339 E CA 1.624 58.045 56.400 0.036 0.000 0.805 339 E CB -0.701 29.012 29.700 0.022 0.000 0.744 339 E HN 0.735 nan 8.360 nan 0.000 0.451 340 A N 0.800 123.623 122.820 0.005 0.000 1.968 340 A HA -0.027 4.344 4.320 0.085 0.000 0.217 340 A C 2.319 179.886 177.584 -0.028 0.000 1.169 340 A CA 1.319 53.350 52.037 -0.010 0.000 0.638 340 A CB -0.353 18.639 19.000 -0.013 0.000 0.812 340 A HN 0.239 nan 8.150 nan 0.000 0.446 341 S N -0.888 114.785 115.700 -0.045 0.000 2.395 341 S HA -0.051 4.470 4.470 0.085 0.000 0.225 341 S C 1.999 176.520 174.600 -0.132 0.000 1.027 341 S CA 1.298 59.442 58.200 -0.092 0.000 0.965 341 S CB -0.273 62.851 63.200 -0.126 0.000 0.812 341 S HN 0.636 nan 8.310 nan 0.000 0.482 342 M N 0.539 120.071 119.600 -0.113 0.000 2.200 342 M HA -0.025 4.506 4.480 0.085 0.000 0.265 342 M C 1.630 177.890 176.300 -0.066 0.000 1.066 342 M CA 1.232 56.474 55.300 -0.096 0.000 1.127 342 M CB -0.112 32.564 32.600 0.127 0.000 1.379 342 M HN 0.222 nan 8.290 nan 0.000 0.420 343 M N -0.301 119.281 119.600 -0.030 0.000 2.200 343 M HA -0.000 4.531 4.480 0.085 0.000 0.265 343 M C 2.288 178.576 176.300 -0.019 0.000 1.066 343 M CA 1.531 56.824 55.300 -0.011 0.000 1.127 343 M CB -2.004 30.611 32.600 0.026 0.000 1.379 343 M HN 0.397 nan 8.290 nan 0.000 0.420 344 G N 0.167 108.950 108.800 -0.028 0.000 2.422 344 G HA2 -0.183 3.827 3.960 0.085 0.000 0.218 344 G HA3 -0.183 3.827 3.960 0.085 0.000 0.218 344 G C 1.521 176.405 174.900 -0.026 0.000 1.146 344 G CA 0.465 45.551 45.100 -0.024 0.000 0.769 344 G HN 0.319 nan 8.290 nan 0.000 0.547 345 L N 0.378 121.571 121.223 -0.050 0.000 2.109 345 L HA 0.216 4.607 4.340 0.085 0.000 0.207 345 L C 2.753 179.595 176.870 -0.048 0.000 1.086 345 L CA 1.028 55.840 54.840 -0.046 0.000 0.760 345 L CB -0.547 41.465 42.059 -0.078 0.000 0.910 345 L HN 0.195 nan 8.230 nan 0.000 0.437 346 L N -1.285 119.890 121.223 -0.080 0.000 2.072 346 L HA -0.140 4.251 4.340 0.085 0.000 0.205 346 L C 2.315 179.192 176.870 0.011 0.000 1.079 346 L CA 1.633 56.420 54.840 -0.088 0.000 0.752 346 L CB -1.039 40.929 42.059 -0.152 0.000 0.906 346 L HN 0.378 nan 8.230 nan 0.000 0.436 347 T N -3.635 110.933 114.554 0.024 0.000 3.043 347 T HA -0.096 4.305 4.350 0.085 0.000 0.263 347 T C 1.617 176.340 174.700 0.040 0.000 1.094 347 T CA 0.957 63.088 62.100 0.052 0.000 1.127 347 T CB -0.335 68.562 68.868 0.048 0.000 0.905 347 T HN 0.185 nan 8.240 nan 0.000 0.490 348 N N 1.689 120.405 118.700 0.027 0.000 2.080 348 N HA 0.003 4.794 4.740 0.085 0.000 0.189 348 N C 1.830 177.371 175.510 0.050 0.000 1.036 348 N CA 1.292 54.360 53.050 0.030 0.000 0.846 348 N CB -0.814 37.687 38.487 0.023 0.000 1.015 348 N HN 0.417 nan 8.380 nan 0.000 0.423 349 L N -0.244 121.013 121.223 0.057 0.000 2.079 349 L HA -0.114 4.276 4.340 0.085 0.000 0.210 349 L C 2.166 179.098 176.870 0.103 0.000 1.081 349 L CA 1.467 56.357 54.840 0.083 0.000 0.752 349 L CB -0.456 41.654 42.059 0.084 0.000 0.896 349 L HN 0.331 nan 8.230 nan 0.000 0.433 350 A N -0.959 121.927 122.820 0.109 0.000 1.929 350 A HA -0.210 4.161 4.320 0.085 0.000 0.216 350 A C 1.893 179.534 177.584 0.094 0.000 1.176 350 A CA 1.564 53.685 52.037 0.140 0.000 0.628 350 A CB -0.451 18.665 19.000 0.193 0.000 0.816 350 A HN 0.384 nan 8.150 nan 0.000 0.444 351 D N -0.403 120.029 120.400 0.052 0.000 2.182 351 D HA -0.120 4.571 4.640 0.085 0.000 0.201 351 D C 2.216 178.537 176.300 0.035 0.000 0.986 351 D CA 1.018 55.025 54.000 0.012 0.000 0.847 351 D CB -0.156 40.645 40.800 0.000 0.000 0.942 351 D HN 0.460 nan 8.370 nan 0.000 0.467 352 R N 0.456 121.000 120.500 0.074 0.000 2.066 352 R HA 0.019 4.410 4.340 0.085 0.000 0.224 352 R C 2.210 178.619 176.300 0.182 0.000 1.122 352 R CA 0.559 56.725 56.100 0.110 0.000 0.974 352 R CB -0.094 30.283 30.300 0.128 0.000 0.871 352 R HN 0.235 nan 8.270 nan 0.000 0.435 353 E N 1.047 121.353 120.200 0.177 0.000 2.171 353 E HA -0.232 4.169 4.350 0.085 0.000 0.197 353 E C 2.045 178.750 176.600 0.175 0.000 0.997 353 E CA 0.914 57.427 56.400 0.188 0.000 0.810 353 E CB -0.144 29.637 29.700 0.135 0.000 0.738 353 E HN 0.269 nan 8.360 nan 0.000 0.467 354 L N 0.647 121.944 121.223 0.122 0.000 1.994 354 L HA -0.172 4.218 4.340 0.085 0.000 0.208 354 L C 2.653 179.565 176.870 0.071 0.000 1.071 354 L CA 1.170 56.060 54.840 0.083 0.000 0.745 354 L CB -0.292 41.760 42.059 -0.011 0.000 0.892 354 L HN 0.110 nan 8.230 nan 0.000 0.431 355 V N -1.707 118.225 119.914 0.029 0.000 2.594 355 V HA -0.297 3.874 4.120 0.085 0.000 0.253 355 V C 2.353 178.423 176.094 -0.040 0.000 1.069 355 V CA 1.742 64.026 62.300 -0.028 0.000 1.082 355 V CB -0.720 31.049 31.823 -0.091 0.000 0.680 355 V HN 0.522 nan 8.190 nan 0.000 0.469 356 H N -0.502 118.612 119.070 0.072 0.000 2.333 356 H HA -0.062 4.544 4.556 0.083 0.000 0.302 356 H C 2.267 177.675 175.328 0.134 0.000 1.075 356 H CA 2.138 58.240 56.048 0.091 0.000 1.348 356 H CB -0.231 29.576 29.762 0.076 0.000 1.393 356 H HN 0.490 nan 8.280 nan 0.000 0.509 357 M N 0.861 120.607 119.600 0.243 0.000 2.089 357 M HA -0.191 4.340 4.480 0.085 0.000 0.257 357 M C 1.877 178.365 176.300 0.314 0.000 1.071 357 M CA 1.659 57.112 55.300 0.255 0.000 1.096 357 M CB -0.064 32.645 32.600 0.182 0.000 1.330 357 M HN 0.094 nan 8.290 nan 0.000 0.403 358 I N 0.695 121.374 120.570 0.181 0.000 2.264 358 I HA -0.306 3.914 4.170 0.085 0.000 0.248 358 I C 1.890 178.058 176.117 0.085 0.000 1.111 358 I CA 1.484 62.853 61.300 0.115 0.000 1.382 358 I CB -2.099 35.946 38.000 0.076 0.000 1.060 358 I HN 0.437 nan 8.210 nan 0.000 0.418 359 N N 0.169 118.938 118.700 0.114 0.000 2.216 359 N HA -0.201 4.590 4.740 0.085 0.000 0.183 359 N C 1.689 177.265 175.510 0.109 0.000 1.017 359 N CA 1.122 54.229 53.050 0.095 0.000 0.861 359 N CB -0.448 38.101 38.487 0.103 0.000 0.986 359 N HN 0.600 nan 8.380 nan 0.000 0.428 360 W N 2.313 123.605 121.300 -0.012 0.000 2.355 360 W HA -0.043 4.668 4.660 0.085 0.000 0.309 360 W C 2.251 178.693 176.519 -0.129 0.000 1.206 360 W CA 2.021 59.344 57.345 -0.037 0.000 1.284 360 W CB -0.403 29.049 29.460 -0.012 0.000 1.145 360 W HN 0.031 nan 8.180 nan 0.000 0.502 361 A N 0.904 123.472 122.820 -0.421 0.000 1.940 361 A HA -0.239 4.131 4.320 0.085 0.000 0.219 361 A C 1.894 178.950 177.584 -0.880 0.000 1.176 361 A CA 2.123 53.503 52.037 -1.095 0.000 0.631 361 A CB -0.808 17.640 19.000 -0.919 0.000 0.814 361 A HN 0.417 nan 8.150 nan 0.000 0.446 362 K N -1.296 118.879 120.400 -0.375 0.000 2.280 362 K HA -0.076 4.295 4.320 0.085 0.000 0.202 362 K C 1.996 178.522 176.600 -0.123 0.000 1.047 362 K CA 1.397 57.621 56.287 -0.104 0.000 0.942 362 K CB -0.063 32.432 32.500 -0.008 0.000 0.739 362 K HN 0.393 nan 8.250 nan 0.000 0.457 363 R N 0.129 120.478 120.500 -0.252 0.000 2.397 363 R HA 0.130 4.521 4.340 0.085 0.000 0.241 363 R C -0.692 175.432 176.300 -0.293 0.000 0.914 363 R CA -0.109 55.875 56.100 -0.194 0.000 1.071 363 R CB 0.826 31.058 30.300 -0.113 0.000 1.116 363 R HN -0.128 nan 8.270 nan 0.000 0.524 364 V N 3.647 123.258 119.914 -0.505 0.000 2.521 364 V HA 0.131 4.302 4.120 0.085 0.000 0.286 364 V C -2.067 173.929 176.094 -0.163 0.000 1.034 364 V CA -1.369 60.673 62.300 -0.431 0.000 1.045 364 V CB 1.003 32.443 31.823 -0.638 0.000 0.974 364 V HN 0.128 nan 8.190 nan 0.000 0.480 365 P HA 0.254 nan 4.420 nan 0.000 0.268 365 P C 0.954 178.257 177.300 0.005 0.000 1.204 365 P CA 1.258 64.338 63.100 -0.033 0.000 0.768 365 P CB 0.702 32.380 31.700 -0.037 0.000 0.842 366 G N 2.112 110.943 108.800 0.052 0.000 2.258 366 G HA2 -0.372 3.639 3.960 0.085 0.000 0.233 366 G HA3 -0.372 3.639 3.960 0.085 0.000 0.233 366 G C 0.890 175.869 174.900 0.131 0.000 1.006 366 G CA 0.155 45.312 45.100 0.096 0.000 0.620 366 G HN 0.477 nan 8.290 nan 0.000 0.511 367 F N 2.197 122.123 119.950 -0.039 0.000 2.075 367 F HA -0.012 4.565 4.527 0.083 0.000 0.297 367 F C 2.745 178.539 175.800 -0.011 0.000 1.113 367 F CA 3.021 60.996 58.000 -0.042 0.000 1.218 367 F CB -0.247 38.684 39.000 -0.115 0.000 0.984 367 F HN 0.404 nan 8.300 nan 0.000 0.472 368 V N -2.449 117.542 119.914 0.127 0.000 3.444 368 V HA -0.108 4.063 4.120 0.085 0.000 0.271 368 V C 1.354 177.433 176.094 -0.026 0.000 1.188 368 V CA 1.414 63.737 62.300 0.038 0.000 1.168 368 V CB -1.008 30.857 31.823 0.070 0.000 0.810 368 V HN 0.190 nan 8.190 nan 0.000 0.500 369 D N 0.967 121.356 120.400 -0.018 0.000 2.224 369 D HA 0.123 4.814 4.640 0.085 0.000 0.205 369 D C 0.863 177.087 176.300 -0.126 0.000 0.965 369 D CA 0.696 54.660 54.000 -0.060 0.000 0.852 369 D CB -0.085 40.721 40.800 0.010 0.000 0.947 369 D HN 0.452 nan 8.370 nan 0.000 0.494 370 L N 0.935 122.069 121.223 -0.149 0.000 2.371 370 L HA 0.154 4.545 4.340 0.085 0.000 0.272 370 L C 0.915 177.668 176.870 -0.195 0.000 1.124 370 L CA -0.333 54.386 54.840 -0.201 0.000 0.816 370 L CB 0.819 42.703 42.059 -0.292 0.000 1.129 370 L HN -0.223 nan 8.230 nan 0.000 0.448 371 T N 2.139 116.594 114.554 -0.165 0.000 2.906 371 T HA -0.084 4.317 4.350 0.085 0.000 0.329 371 T C 1.234 175.877 174.700 -0.096 0.000 1.091 371 T CA 0.043 62.080 62.100 -0.105 0.000 1.127 371 T CB 0.472 69.300 68.868 -0.065 0.000 1.035 371 T HN 0.502 nan 8.240 nan 0.000 0.547 372 L N 2.261 123.463 121.223 -0.035 0.000 2.083 372 L HA -0.124 4.267 4.340 0.085 0.000 0.209 372 L C 2.658 179.544 176.870 0.026 0.000 1.083 372 L CA 1.479 56.316 54.840 -0.005 0.000 0.752 372 L CB -0.368 41.704 42.059 0.022 0.000 0.899 372 L HN 0.846 nan 8.230 nan 0.000 0.433 373 H N -0.809 118.235 119.070 -0.044 0.000 2.387 373 H HA -0.198 4.409 4.556 0.086 0.000 0.299 373 H C 1.340 176.669 175.328 0.001 0.000 1.090 373 H CA 2.021 58.057 56.048 -0.020 0.000 1.332 373 H CB 0.076 29.805 29.762 -0.055 0.000 1.386 373 H HN 0.406 nan 8.280 nan 0.000 0.516 374 D N 0.498 120.695 120.400 -0.338 0.000 2.137 374 D HA -0.085 4.606 4.640 0.085 0.000 0.202 374 D C 2.537 178.790 176.300 -0.080 0.000 0.970 374 D CA 0.760 54.561 54.000 -0.332 0.000 0.837 374 D CB -0.133 40.417 40.800 -0.416 0.000 0.981 374 D HN 0.521 nan 8.370 nan 0.000 0.475 375 Q N 0.108 119.803 119.800 -0.175 0.000 2.096 375 Q HA -0.118 4.273 4.340 0.085 0.000 0.204 375 Q C 2.262 178.358 176.000 0.159 0.000 0.982 375 Q CA 0.941 56.638 55.803 -0.177 0.000 0.850 375 Q CB -0.041 28.598 28.738 -0.165 0.000 0.901 375 Q HN 0.168 nan 8.270 nan 0.000 0.422 376 V N 0.236 120.217 119.914 0.111 0.000 2.261 376 V HA -0.303 3.867 4.120 0.085 0.000 0.246 376 V C 2.160 178.352 176.094 0.164 0.000 1.047 376 V CA 2.372 64.757 62.300 0.142 0.000 1.015 376 V CB -0.676 31.209 31.823 0.103 0.000 0.642 376 V HN 0.451 nan 8.190 nan 0.000 0.446 377 H N -0.310 118.789 119.070 0.049 0.000 2.387 377 H HA -0.150 4.460 4.556 0.090 0.000 0.299 377 H C 2.039 177.435 175.328 0.113 0.000 1.099 377 H CA 1.973 58.066 56.048 0.075 0.000 1.315 377 H CB -0.174 29.647 29.762 0.098 0.000 1.380 377 H HN 0.338 nan 8.280 nan 0.000 0.513 378 L N -0.768 120.568 121.223 0.188 0.000 2.027 378 L HA -0.150 4.241 4.340 0.085 0.000 0.206 378 L C 2.175 179.165 176.870 0.201 0.000 1.074 378 L CA 0.547 55.491 54.840 0.173 0.000 0.745 378 L CB -0.329 41.924 42.059 0.324 0.000 0.898 378 L HN 0.300 nan 8.230 nan 0.000 0.433 379 L N -0.228 121.164 121.223 0.282 0.000 2.093 379 L HA -0.055 4.336 4.340 0.085 0.000 0.208 379 L C 1.594 178.659 176.870 0.324 0.000 1.085 379 L CA 1.198 56.214 54.840 0.294 0.000 0.755 379 L CB -0.692 41.532 42.059 0.274 0.000 0.904 379 L HN 0.226 nan 8.230 nan 0.000 0.435 383 W N 0.802 122.157 121.300 0.092 0.000 2.304 383 W HA -0.206 4.500 4.660 0.076 0.000 0.315 383 W C 1.245 177.783 176.519 0.032 0.000 1.233 383 W CA 1.823 59.210 57.345 0.069 0.000 1.261 383 W CB -1.086 28.420 29.460 0.076 0.000 1.150 383 W HN 0.371 nan 8.180 nan 0.000 0.494 384 L N 1.596 122.167 121.223 -1.085 0.000 2.095 384 L HA -0.017 4.373 4.340 0.085 0.000 0.204 384 L C 2.682 179.298 176.870 -0.424 0.000 1.080 384 L CA 2.260 56.479 54.840 -1.035 0.000 0.759 384 L CB -1.104 40.031 42.059 -1.541 0.000 0.914 384 L HN 0.007 nan 8.230 nan 0.000 0.439 385 E N -0.274 119.723 120.200 -0.340 0.000 2.070 385 E HA -0.274 4.127 4.350 0.085 0.000 0.197 385 E C 2.188 178.737 176.600 -0.084 0.000 1.004 385 E CA 2.190 58.493 56.400 -0.161 0.000 0.805 385 E CB -0.232 29.408 29.700 -0.101 0.000 0.744 385 E HN 0.591 nan 8.360 nan 0.000 0.451 386 I N 0.294 120.829 120.570 -0.058 0.000 2.226 386 I HA -0.273 3.948 4.170 0.085 0.000 0.245 386 I C 2.293 178.383 176.117 -0.045 0.000 1.100 386 I CA 0.456 61.722 61.300 -0.056 0.000 1.374 386 I CB -0.174 37.793 38.000 -0.055 0.000 1.057 386 I HN 0.174 nan 8.210 nan 0.000 0.413 387 L N 0.049 121.265 121.223 -0.011 0.000 2.012 387 L HA -0.240 4.151 4.340 0.085 0.000 0.210 387 L C 2.498 179.369 176.870 0.002 0.000 1.073 387 L CA 2.035 56.892 54.840 0.029 0.000 0.748 387 L CB -0.529 41.584 42.059 0.089 0.000 0.891 387 L HN 0.199 nan 8.230 nan 0.000 0.431 388 M N -1.840 117.736 119.600 -0.040 0.000 2.132 388 M HA -0.224 4.307 4.480 0.085 0.000 0.263 388 M C 2.312 178.603 176.300 -0.016 0.000 1.065 388 M CA 1.676 56.942 55.300 -0.057 0.000 1.122 388 M CB -0.326 32.219 32.600 -0.091 0.000 1.365 388 M HN 0.268 nan 8.290 nan 0.000 0.411 389 I N 0.050 120.650 120.570 0.050 0.000 2.315 389 I HA -0.173 4.047 4.170 0.085 0.000 0.248 389 I C 2.235 178.555 176.117 0.337 0.000 1.117 389 I CA 1.429 62.848 61.300 0.198 0.000 1.404 389 I CB -0.417 37.721 38.000 0.230 0.000 1.071 389 I HN 0.291 nan 8.210 nan 0.000 0.419 390 G N 1.270 110.217 108.800 0.245 0.000 2.476 390 G HA2 -0.341 3.669 3.960 0.085 0.000 0.218 390 G HA3 -0.341 3.669 3.960 0.085 0.000 0.218 390 G C 1.567 176.543 174.900 0.127 0.000 1.164 390 G CA 1.149 46.410 45.100 0.268 0.000 0.768 390 G HN 0.432 nan 8.290 nan 0.000 0.560 391 L N 0.821 122.040 121.223 -0.006 0.000 2.042 391 L HA -0.015 4.376 4.340 0.085 0.000 0.210 391 L C 2.814 179.567 176.870 -0.195 0.000 1.076 391 L CA 1.638 56.371 54.840 -0.178 0.000 0.749 391 L CB -0.769 41.111 42.059 -0.299 0.000 0.893 391 L HN 0.084 nan 8.230 nan 0.000 0.432 392 V N -0.569 119.277 119.914 -0.114 0.000 2.358 392 V HA -0.296 3.875 4.120 0.085 0.000 0.246 392 V C 2.231 178.331 176.094 0.011 0.000 1.047 392 V CA 2.028 64.234 62.300 -0.155 0.000 1.035 392 V CB -0.926 30.723 31.823 -0.289 0.000 0.658 392 V HN 0.777 nan 8.190 nan 0.000 0.452 393 W N 2.600 123.893 121.300 -0.012 0.000 2.315 393 W HA -0.297 4.411 4.660 0.080 0.000 0.323 393 W C 2.543 178.952 176.519 -0.184 0.000 1.233 393 W CA 2.315 59.595 57.345 -0.108 0.000 1.267 393 W CB -0.172 28.890 29.460 -0.664 0.000 1.160 393 W HN 0.267 nan 8.180 nan 0.000 0.474 394 R N 0.379 120.627 120.500 -0.420 0.000 2.313 394 R HA 0.078 4.469 4.340 0.085 0.000 0.199 394 R C 1.299 177.395 176.300 -0.341 0.000 0.958 394 R CA 1.219 56.985 56.100 -0.557 0.000 1.047 394 R CB -0.506 29.588 30.300 -0.344 0.000 0.955 394 R HN -0.076 nan 8.270 nan 0.000 0.481 395 S N 0.679 116.212 115.700 -0.279 0.000 2.556 395 S HA 0.121 4.642 4.470 0.085 0.000 0.216 395 S C 1.458 175.976 174.600 -0.136 0.000 0.970 395 S CA -0.226 57.848 58.200 -0.210 0.000 0.912 395 S CB 0.123 63.149 63.200 -0.290 0.000 0.790 395 S HN 0.257 nan 8.310 nan 0.000 0.504 396 M N 1.330 120.805 119.600 -0.209 0.000 2.106 396 M HA -0.105 4.425 4.480 0.085 0.000 0.259 396 M C 0.992 177.198 176.300 -0.157 0.000 1.068 396 M CA 1.626 56.822 55.300 -0.172 0.000 1.100 396 M CB -0.032 32.413 32.600 -0.258 0.000 1.351 396 M HN 0.175 nan 8.290 nan 0.000 0.404 397 E N -0.991 119.083 120.200 -0.209 0.000 2.651 397 E HA 0.077 4.478 4.350 0.085 0.000 0.213 397 E C -0.804 175.559 176.600 -0.395 0.000 1.028 397 E CA -0.123 56.123 56.400 -0.256 0.000 1.183 397 E CB 0.226 29.761 29.700 -0.275 0.000 1.188 397 E HN 0.414 nan 8.360 nan 0.000 0.444 398 H N 0.349 119.327 119.070 -0.154 0.000 2.340 398 H HA 0.214 4.822 4.556 0.086 0.000 0.233 398 H C -2.464 172.797 175.328 -0.112 0.000 1.435 398 H CA -2.173 53.799 56.048 -0.126 0.000 1.389 398 H CB 0.392 30.070 29.762 -0.140 0.000 1.491 398 H HN 0.094 nan 8.280 nan 0.000 0.518 399 P HA -0.071 nan 4.420 nan 0.000 0.261 399 P C 1.194 178.480 177.300 -0.023 0.000 1.165 399 P CA 1.362 64.439 63.100 -0.039 0.000 0.759 399 P CB 0.499 32.171 31.700 -0.046 0.000 0.772 400 G N 1.514 110.294 108.800 -0.034 0.000 2.179 400 G HA2 -0.252 3.759 3.960 0.085 0.000 0.260 400 G HA3 -0.252 3.759 3.960 0.085 0.000 0.260 400 G C 0.020 174.908 174.900 -0.020 0.000 0.977 400 G CA 0.130 45.216 45.100 -0.023 0.000 0.641 400 G HN 0.581 nan 8.290 nan 0.000 0.533 401 K N -0.918 119.455 120.400 -0.045 0.000 2.480 401 K HA 0.743 5.114 4.320 0.085 0.000 0.258 401 K C -0.744 175.750 176.600 -0.177 0.000 0.990 401 K CA -0.999 55.250 56.287 -0.064 0.000 0.857 401 K CB 1.986 34.462 32.500 -0.040 0.000 1.384 401 K HN 0.064 nan 8.250 nan 0.000 0.446 402 L N 2.497 123.570 121.223 -0.249 0.000 2.316 402 L HA 0.404 4.794 4.340 0.085 0.000 0.280 402 L C -0.458 176.138 176.870 -0.456 0.000 1.006 402 L CA -0.689 53.848 54.840 -0.505 0.000 0.836 402 L CB 1.305 42.809 42.059 -0.925 0.000 1.221 402 L HN 0.416 nan 8.230 nan 0.000 0.418 403 L N 3.248 124.194 121.223 -0.461 0.000 2.395 403 L HA 0.180 4.571 4.340 0.085 0.000 0.268 403 L C 0.645 177.313 176.870 -0.337 0.000 1.223 403 L CA 0.170 54.778 54.840 -0.386 0.000 1.093 403 L CB -0.146 41.626 42.059 -0.478 0.000 1.349 403 L HN 0.517 nan 8.230 nan 0.000 0.427 404 F N 2.826 122.667 119.950 -0.182 0.000 2.186 404 F HA 0.037 4.608 4.527 0.074 0.000 0.299 404 F C 1.443 177.163 175.800 -0.133 0.000 1.090 404 F CA 1.047 58.970 58.000 -0.128 0.000 1.307 404 F CB 0.011 38.966 39.000 -0.075 0.000 1.019 404 F HN 0.541 nan 8.300 nan 0.000 0.489 405 A N -1.728 121.092 122.820 -0.001 0.000 2.594 405 A HA 0.483 4.853 4.320 0.085 0.000 0.295 405 A C -2.088 175.330 177.584 -0.278 0.000 1.071 405 A CA -1.164 50.783 52.037 -0.150 0.000 0.685 405 A CB 0.513 19.458 19.000 -0.093 0.000 1.285 405 A HN -0.171 nan 8.150 nan 0.000 0.405 406 P HA -0.197 nan 4.420 nan 0.000 0.217 406 P C 0.767 177.907 177.300 -0.266 0.000 1.151 406 P CA 2.187 65.012 63.100 -0.458 0.000 0.849 406 P CB -0.040 31.194 31.700 -0.777 0.000 0.787 407 N N -1.775 116.788 118.700 -0.228 0.000 2.276 407 N HA 0.143 4.934 4.740 0.085 0.000 0.212 407 N C -0.037 175.495 175.510 0.035 0.000 1.127 407 N CA -0.220 52.859 53.050 0.048 0.000 0.834 407 N CB -0.108 38.541 38.487 0.270 0.000 1.014 407 N HN -0.033 nan 8.380 nan 0.000 0.491 408 L N 1.692 122.879 121.223 -0.060 0.000 2.457 408 L HA 0.340 4.731 4.340 0.085 0.000 0.259 408 L C -1.533 175.329 176.870 -0.012 0.000 1.377 408 L CA -0.890 53.900 54.840 -0.083 0.000 0.887 408 L CB 1.142 43.170 42.059 -0.052 0.000 1.085 408 L HN 0.140 nan 8.230 nan 0.000 0.509 409 L N 1.391 122.581 121.223 -0.056 0.000 2.276 409 L HA 0.630 5.020 4.340 0.085 0.000 0.286 409 L C -0.999 175.875 176.870 0.006 0.000 1.024 409 L CA -0.875 53.930 54.840 -0.059 0.000 0.826 409 L CB 0.730 42.680 42.059 -0.182 0.000 1.211 409 L HN 0.213 nan 8.230 nan 0.000 0.422 410 L N 3.985 125.287 121.223 0.132 0.000 2.272 410 L HA 0.456 4.847 4.340 0.085 0.000 0.289 410 L C 0.677 177.663 176.870 0.193 0.000 1.032 410 L CA 0.363 55.318 54.840 0.191 0.000 0.810 410 L CB 0.895 43.228 42.059 0.456 0.000 1.205 410 L HN 0.664 nan 8.230 nan 0.000 0.422 411 D N 2.428 122.878 120.400 0.084 0.000 2.357 411 D HA 0.002 4.693 4.640 0.085 0.000 0.242 411 D C 1.111 177.501 176.300 0.151 0.000 1.153 411 D CA -0.358 53.687 54.000 0.075 0.000 0.918 411 D CB 1.154 41.957 40.800 0.005 0.000 1.181 411 D HN 0.424 nan 8.370 nan 0.000 0.435 412 R N 2.556 123.139 120.500 0.137 0.000 2.139 412 R HA -0.212 4.179 4.340 0.085 0.000 0.243 412 R C 1.188 177.516 176.300 0.047 0.000 1.145 412 R CA 1.595 57.799 56.100 0.173 0.000 0.976 412 R CB -0.398 29.962 30.300 0.100 0.000 0.866 412 R HN 0.480 nan 8.270 nan 0.000 0.449 413 N N 0.563 119.257 118.700 -0.010 0.000 2.142 413 N HA -0.159 4.632 4.740 0.085 0.000 0.186 413 N C 1.647 177.074 175.510 -0.139 0.000 1.023 413 N CA 1.108 54.117 53.050 -0.068 0.000 0.852 413 N CB -0.224 38.226 38.487 -0.062 0.000 0.998 413 N HN 0.299 nan 8.380 nan 0.000 0.424 414 Q N -0.103 119.600 119.800 -0.162 0.000 2.508 414 Q HA -0.003 4.388 4.340 0.085 0.000 0.214 414 Q C 1.641 177.429 176.000 -0.352 0.000 0.979 414 Q CA 0.922 56.564 55.803 -0.268 0.000 0.911 414 Q CB -0.235 28.312 28.738 -0.318 0.000 0.969 414 Q HN 0.449 nan 8.270 nan 0.000 0.504 415 G N 0.216 108.729 108.800 -0.479 0.000 2.509 415 G HA2 -0.139 3.872 3.960 0.085 0.000 0.218 415 G HA3 -0.139 3.872 3.960 0.085 0.000 0.218 415 G C 0.328 174.970 174.900 -0.431 0.000 1.124 415 G CA 0.124 44.719 45.100 -0.842 0.000 0.776 415 G HN 0.193 nan 8.290 nan 0.000 0.547 419 E N 2.480 122.708 120.200 0.047 0.000 2.366 419 E HA 0.454 4.855 4.350 0.085 0.000 0.266 419 E C 1.222 177.905 176.600 0.137 0.000 1.015 419 E CA 1.618 58.051 56.400 0.054 0.000 0.906 419 E CB 0.728 30.450 29.700 0.036 0.000 0.979 419 E HN 1.405 nan 8.360 nan 0.000 0.443 420 G N 3.909 112.761 108.800 0.087 0.000 2.195 420 G HA2 -0.351 3.660 3.960 0.085 0.000 0.246 420 G HA3 -0.351 3.660 3.960 0.085 0.000 0.246 420 G C 0.752 175.646 174.900 -0.010 0.000 0.984 420 G CA 0.514 45.689 45.100 0.124 0.000 0.633 420 G HN 0.594 nan 8.290 nan 0.000 0.525 421 M N 0.622 120.154 119.600 -0.113 0.000 2.388 421 M HA 0.413 4.944 4.480 0.085 0.000 0.265 421 M C 2.339 178.540 176.300 -0.166 0.000 1.088 421 M CA 1.939 57.082 55.300 -0.263 0.000 1.134 421 M CB -0.076 32.337 32.600 -0.311 0.000 1.384 421 M HN 0.557 nan 8.290 nan 0.000 0.447 422 V N 0.324 120.145 119.914 -0.155 0.000 2.324 422 V HA -0.309 3.861 4.120 0.085 0.000 0.250 422 V C 2.040 178.156 176.094 0.035 0.000 1.060 422 V CA 2.719 64.961 62.300 -0.096 0.000 1.042 422 V CB -0.526 31.252 31.823 -0.075 0.000 0.650 422 V HN 0.747 nan 8.190 nan 0.000 0.450 423 E N -0.265 119.947 120.200 0.021 0.000 2.031 423 E HA -0.229 4.171 4.350 0.085 0.000 0.193 423 E C 2.121 178.761 176.600 0.067 0.000 0.994 423 E CA 2.277 58.703 56.400 0.044 0.000 0.800 423 E CB -0.348 29.369 29.700 0.029 0.000 0.752 423 E HN 0.732 nan 8.360 nan 0.000 0.447 424 I N 0.209 120.810 120.570 0.052 0.000 2.394 424 I HA -0.216 4.005 4.170 0.085 0.000 0.251 424 I C 2.042 178.249 176.117 0.150 0.000 1.136 424 I CA 0.558 61.891 61.300 0.056 0.000 1.425 424 I CB -0.257 37.743 38.000 -0.001 0.000 1.079 424 I HN 0.146 nan 8.210 nan 0.000 0.425 425 F N 1.548 121.482 119.950 -0.027 0.000 2.069 425 F HA -0.268 4.301 4.527 0.069 0.000 0.298 425 F C 2.381 178.174 175.800 -0.012 0.000 1.113 425 F CA 1.626 59.625 58.000 -0.002 0.000 1.214 425 F CB -0.630 38.376 39.000 0.010 0.000 0.978 425 F HN 0.123 nan 8.300 nan 0.000 0.474 426 D N -0.415 120.096 120.400 0.185 0.000 2.149 426 D HA -0.218 4.473 4.640 0.085 0.000 0.198 426 D C 2.402 178.741 176.300 0.065 0.000 0.990 426 D CA 1.401 55.458 54.000 0.096 0.000 0.839 426 D CB -0.276 40.574 40.800 0.083 0.000 0.948 426 D HN 0.298 nan 8.370 nan 0.000 0.460 427 M N -0.121 119.532 119.600 0.089 0.000 2.200 427 M HA -0.079 4.452 4.480 0.085 0.000 0.265 427 M C 2.292 178.660 176.300 0.113 0.000 1.066 427 M CA 0.684 56.078 55.300 0.157 0.000 1.127 427 M CB 0.008 32.702 32.600 0.157 0.000 1.379 427 M HN -0.014 nan 8.290 nan 0.000 0.420 428 L N 0.181 121.396 121.223 -0.013 0.000 2.027 428 L HA -0.213 4.178 4.340 0.085 0.000 0.206 428 L C 2.371 179.137 176.870 -0.173 0.000 1.074 428 L CA 0.844 55.607 54.840 -0.128 0.000 0.745 428 L CB -0.776 41.134 42.059 -0.248 0.000 0.898 428 L HN 0.345 nan 8.230 nan 0.000 0.433 429 L N -1.692 119.442 121.223 -0.148 0.000 2.093 429 L HA 0.057 4.448 4.340 0.085 0.000 0.208 429 L C 2.606 179.406 176.870 -0.117 0.000 1.085 429 L CA 1.731 56.486 54.840 -0.143 0.000 0.755 429 L CB -1.700 40.301 42.059 -0.098 0.000 0.904 429 L HN 0.025 nan 8.230 nan 0.000 0.435 430 A N 0.452 123.222 122.820 -0.084 0.000 1.873 430 A HA -0.232 4.139 4.320 0.085 0.000 0.218 430 A C 2.350 179.836 177.584 -0.164 0.000 1.193 430 A CA 2.867 54.843 52.037 -0.100 0.000 0.629 430 A CB -1.525 17.424 19.000 -0.084 0.000 0.826 430 A HN 0.570 nan 8.150 nan 0.000 0.447 431 T N -0.633 113.798 114.554 -0.206 0.000 2.759 431 T HA -0.133 4.268 4.350 0.085 0.000 0.269 431 T C 2.221 176.665 174.700 -0.428 0.000 1.042 431 T CA 1.667 63.573 62.100 -0.323 0.000 1.140 431 T CB -0.355 68.328 68.868 -0.307 0.000 0.864 431 T HN 0.485 nan 8.240 nan 0.000 0.455 432 S N 0.677 116.176 115.700 -0.335 0.000 2.383 432 S HA -0.082 4.439 4.470 0.085 0.000 0.227 432 S C 2.299 176.827 174.600 -0.120 0.000 1.026 432 S CA 1.133 59.176 58.200 -0.261 0.000 0.981 432 S CB -0.423 62.648 63.200 -0.215 0.000 0.818 432 S HN 0.437 nan 8.310 nan 0.000 0.472 433 S N 0.980 116.614 115.700 -0.109 0.000 2.447 433 S HA 0.064 4.584 4.470 0.085 0.000 0.233 433 S C 1.914 176.503 174.600 -0.018 0.000 1.006 433 S CA 0.464 58.630 58.200 -0.057 0.000 0.957 433 S CB -0.179 62.985 63.200 -0.060 0.000 0.773 433 S HN 0.314 nan 8.310 nan 0.000 0.507 434 R N 0.782 121.269 120.500 -0.022 0.000 2.052 434 R HA 0.186 4.577 4.340 0.085 0.000 0.224 434 R C 1.880 178.317 176.300 0.228 0.000 1.149 434 R CA 0.995 57.132 56.100 0.062 0.000 0.962 434 R CB -0.990 29.329 30.300 0.031 0.000 0.856 434 R HN 0.474 nan 8.270 nan 0.000 0.433 435 F N 0.740 120.703 119.950 0.023 0.000 2.085 435 F HA -0.336 4.243 4.527 0.088 0.000 0.299 435 F C 2.763 178.591 175.800 0.047 0.000 1.096 435 F CA 1.320 59.361 58.000 0.067 0.000 1.227 435 F CB -0.221 38.851 39.000 0.119 0.000 0.983 435 F HN 0.139 nan 8.300 nan 0.000 0.482 436 R N 0.493 121.117 120.500 0.207 0.000 2.075 436 R HA -0.208 4.182 4.340 0.085 0.000 0.232 436 R C 2.262 178.597 176.300 0.059 0.000 1.126 436 R CA 1.478 57.629 56.100 0.085 0.000 0.963 436 R CB -0.296 30.014 30.300 0.018 0.000 0.858 436 R HN 0.295 nan 8.270 nan 0.000 0.435 437 M N 0.149 119.786 119.600 0.061 0.000 2.065 437 M HA -0.173 4.358 4.480 0.085 0.000 0.259 437 M C 1.769 178.094 176.300 0.042 0.000 1.069 437 M CA 1.876 57.199 55.300 0.038 0.000 1.110 437 M CB 0.056 32.675 32.600 0.031 0.000 1.328 437 M HN 0.170 nan 8.290 nan 0.000 0.405 438 M N -0.031 119.609 119.600 0.065 0.000 2.659 438 M HA 0.011 4.542 4.480 0.085 0.000 0.243 438 M C 0.408 176.731 176.300 0.039 0.000 1.111 438 M CA 0.252 55.580 55.300 0.047 0.000 1.070 438 M CB -0.762 31.869 32.600 0.052 0.000 1.525 438 M HN 0.471 nan 8.290 nan 0.000 0.517 439 N N 2.015 120.746 118.700 0.052 0.000 2.671 439 N HA -0.175 4.615 4.740 0.085 0.000 0.261 439 N C -0.766 174.779 175.510 0.057 0.000 1.053 439 N CA 0.104 53.184 53.050 0.050 0.000 0.732 439 N CB -0.943 37.560 38.487 0.026 0.000 0.887 439 N HN 0.327 nan 8.380 nan 0.000 0.546 440 L N 0.554 121.821 121.223 0.074 0.000 2.506 440 L HA 0.157 4.548 4.340 0.085 0.000 0.281 440 L C 0.461 177.413 176.870 0.135 0.000 1.228 440 L CA 0.818 55.674 54.840 0.027 0.000 0.850 440 L CB 0.534 42.523 42.059 -0.115 0.000 1.110 440 L HN 0.313 nan 8.230 nan 0.000 0.496 441 Q N 2.869 122.693 119.800 0.041 0.000 2.306 441 Q HA 0.317 4.708 4.340 0.085 0.000 0.265 441 Q C 0.882 176.838 176.000 -0.073 0.000 1.022 441 Q CA 0.159 56.005 55.803 0.072 0.000 0.853 441 Q CB 1.613 30.368 28.738 0.029 0.000 1.327 441 Q HN 0.901 nan 8.270 nan 0.000 0.449 442 G N 1.469 110.256 108.800 -0.022 0.000 2.462 442 G HA2 -0.276 3.734 3.960 0.085 0.000 0.220 442 G HA3 -0.276 3.734 3.960 0.085 0.000 0.220 442 G C 0.953 175.780 174.900 -0.122 0.000 1.121 442 G CA 0.856 45.811 45.100 -0.241 0.000 0.758 442 G HN 0.560 nan 8.290 nan 0.000 0.559 443 E N 0.425 120.597 120.200 -0.047 0.000 2.106 443 E HA -0.011 4.390 4.350 0.085 0.000 0.192 443 E C 2.429 178.991 176.600 -0.064 0.000 0.984 443 E CA 1.044 57.426 56.400 -0.029 0.000 0.806 443 E CB -0.073 29.629 29.700 0.005 0.000 0.750 443 E HN 0.574 nan 8.360 nan 0.000 0.458 444 E N -0.065 120.082 120.200 -0.087 0.000 2.072 444 E HA -0.169 4.232 4.350 0.085 0.000 0.191 444 E C 1.802 178.297 176.600 -0.176 0.000 0.985 444 E CA 0.766 57.098 56.400 -0.113 0.000 0.801 444 E CB -0.200 29.432 29.700 -0.114 0.000 0.750 444 E HN 0.222 nan 8.360 nan 0.000 0.452 445 F N 2.002 121.696 119.950 -0.428 0.000 2.091 445 F HA -0.245 4.331 4.527 0.081 0.000 0.299 445 F C 2.189 177.777 175.800 -0.354 0.000 1.103 445 F CA 1.702 59.367 58.000 -0.558 0.000 1.228 445 F CB -0.441 37.874 39.000 -1.141 0.000 0.984 445 F HN -0.093 nan 8.300 nan 0.000 0.477 446 V N -1.898 117.756 119.914 -0.433 0.000 2.759 446 V HA -0.212 3.959 4.120 0.085 0.000 0.256 446 V C 2.319 178.271 176.094 -0.238 0.000 1.080 446 V CA 1.430 63.496 62.300 -0.390 0.000 1.101 446 V CB -1.948 29.820 31.823 -0.093 0.000 0.698 446 V HN 0.546 nan 8.190 nan 0.000 0.477 447 C N 0.218 119.405 119.300 -0.188 0.000 2.489 447 C HA 0.061 4.572 4.460 0.085 0.000 0.279 447 C C 2.720 177.633 174.990 -0.128 0.000 1.266 447 C CA 0.889 59.840 59.018 -0.112 0.000 1.707 447 C CB -1.078 26.618 27.740 -0.074 0.000 2.059 447 C HN 0.567 nan 8.230 nan 0.000 0.481 448 L N 1.190 122.301 121.223 -0.187 0.000 1.978 448 L HA -0.285 4.106 4.340 0.085 0.000 0.218 448 L C 2.649 179.436 176.870 -0.137 0.000 1.075 448 L CA 2.202 56.956 54.840 -0.143 0.000 0.767 448 L CB -0.860 41.106 42.059 -0.155 0.000 0.890 448 L HN 0.401 nan 8.230 nan 0.000 0.434 449 K N -0.033 120.185 120.400 -0.303 0.000 2.034 449 K HA -0.234 4.137 4.320 0.085 0.000 0.214 449 K C 2.125 178.769 176.600 0.073 0.000 1.051 449 K CA 2.248 58.395 56.287 -0.233 0.000 0.931 449 K CB -0.112 32.045 32.500 -0.572 0.000 0.715 449 K HN 0.185 nan 8.250 nan 0.000 0.446 450 S N 0.552 116.316 115.700 0.106 0.000 2.382 450 S HA -0.089 4.432 4.470 0.085 0.000 0.228 450 S C 1.900 176.545 174.600 0.075 0.000 1.027 450 S CA 1.347 59.629 58.200 0.137 0.000 0.991 450 S CB -0.251 62.969 63.200 0.034 0.000 0.823 450 S HN 0.281 nan 8.310 nan 0.000 0.469 451 I N 1.463 122.055 120.570 0.037 0.000 2.179 451 I HA -0.186 4.035 4.170 0.085 0.000 0.242 451 I C 2.029 178.186 176.117 0.067 0.000 1.088 451 I CA 1.173 62.498 61.300 0.042 0.000 1.357 451 I CB -0.369 37.647 38.000 0.026 0.000 1.051 451 I HN 0.256 nan 8.210 nan 0.000 0.409 452 I N 0.212 120.821 120.570 0.066 0.000 2.163 452 I HA -0.323 3.898 4.170 0.085 0.000 0.243 452 I C 2.569 178.751 176.117 0.109 0.000 1.085 452 I CA 1.293 62.639 61.300 0.076 0.000 1.347 452 I CB -0.450 37.584 38.000 0.056 0.000 1.044 452 I HN 0.279 nan 8.210 nan 0.000 0.408 453 L N 0.737 122.056 121.223 0.160 0.000 2.079 453 L HA -0.183 4.208 4.340 0.085 0.000 0.210 453 L C 2.142 179.119 176.870 0.178 0.000 1.081 453 L CA 1.948 56.907 54.840 0.198 0.000 0.752 453 L CB -0.372 41.815 42.059 0.213 0.000 0.896 453 L HN 0.158 nan 8.230 nan 0.000 0.433 454 L N -1.067 120.234 121.223 0.129 0.000 2.298 454 L HA 0.023 4.414 4.340 0.085 0.000 0.209 454 L C 2.115 179.010 176.870 0.041 0.000 1.084 454 L CA 0.807 55.706 54.840 0.098 0.000 0.816 454 L CB -0.379 41.716 42.059 0.061 0.000 0.967 454 L HN 0.360 nan 8.230 nan 0.000 0.460 455 N N -0.374 118.365 118.700 0.065 0.000 2.251 455 N HA -0.117 4.674 4.740 0.085 0.000 0.181 455 N C 1.869 177.437 175.510 0.096 0.000 1.019 455 N CA 1.201 54.304 53.050 0.089 0.000 0.862 455 N CB 0.147 38.710 38.487 0.126 0.000 0.992 455 N HN -0.049 nan 8.380 nan 0.000 0.429 456 S N -1.324 114.420 115.700 0.073 0.000 2.400 456 S HA -0.039 4.482 4.470 0.085 0.000 0.232 456 S C 1.487 176.096 174.600 0.014 0.000 1.025 456 S CA 1.333 59.567 58.200 0.055 0.000 0.993 456 S CB -0.423 62.802 63.200 0.042 0.000 0.808 456 S HN 0.621 nan 8.310 nan 0.000 0.478 457 G N -0.524 108.245 108.800 -0.052 0.000 3.377 457 G HA2 0.216 4.227 3.960 0.085 0.000 0.257 457 G HA3 0.216 4.227 3.960 0.085 0.000 0.257 457 G C 0.917 175.603 174.900 -0.356 0.000 1.038 457 G CA -0.129 44.880 45.100 -0.151 0.000 0.809 457 G HN 0.330 nan 8.290 nan 0.000 0.526 458 V N -0.008 119.691 119.914 -0.358 0.000 2.667 458 V HA -0.027 4.143 4.120 0.085 0.000 0.252 458 V C 1.961 177.702 176.094 -0.589 0.000 1.065 458 V CA 1.324 63.230 62.300 -0.655 0.000 1.083 458 V CB -0.385 31.131 31.823 -0.511 0.000 0.692 458 V HN 0.521 nan 8.190 nan 0.000 0.468 459 Y N -0.797 119.390 120.300 -0.189 0.000 2.523 459 Y HA 0.103 4.703 4.550 0.083 0.000 0.279 459 Y C 2.114 177.975 175.900 -0.064 0.000 1.139 459 Y CA 1.073 59.136 58.100 -0.062 0.000 1.296 459 Y CB 0.107 38.566 38.460 -0.002 0.000 1.045 459 Y HN 0.211 nan 8.280 nan 0.000 0.538 460 T N 0.603 115.156 114.554 -0.002 0.000 3.260 460 T HA 0.268 4.668 4.350 0.085 0.000 0.254 460 T C 0.037 174.668 174.700 -0.115 0.000 0.951 460 T CA -0.182 61.936 62.100 0.031 0.000 0.918 460 T CB -1.051 67.899 68.868 0.136 0.000 1.098 460 T HN 0.039 nan 8.240 nan 0.000 0.563 471 E N 0.566 120.737 120.200 -0.048 0.000 2.474 471 E HA 0.047 4.448 4.350 0.085 0.000 0.195 471 E C 0.738 177.349 176.600 0.018 0.000 1.039 471 E CA 0.022 56.411 56.400 -0.019 0.000 0.881 471 E CB 0.219 29.864 29.700 -0.091 0.000 0.970 471 E HN 0.273 nan 8.360 nan 0.000 0.486 472 K N 1.119 121.529 120.400 0.017 0.000 2.103 472 K HA -0.205 4.166 4.320 0.085 0.000 0.207 472 K C 1.723 178.289 176.600 -0.057 0.000 1.048 472 K CA 1.599 57.871 56.287 -0.026 0.000 0.930 472 K CB -0.015 32.510 32.500 0.040 0.000 0.716 472 K HN 0.024 nan 8.250 nan 0.000 0.444 473 D N 0.270 120.716 120.400 0.077 0.000 2.078 473 D HA -0.208 4.482 4.640 0.085 0.000 0.193 473 D C 1.879 178.236 176.300 0.096 0.000 0.990 473 D CA 1.275 55.353 54.000 0.130 0.000 0.827 473 D CB -0.169 40.692 40.800 0.102 0.000 0.975 473 D HN 0.248 nan 8.370 nan 0.000 0.451 474 H N 0.325 119.389 119.070 -0.009 0.000 2.321 474 H HA -0.150 4.457 4.556 0.084 0.000 0.295 474 H C 2.367 177.676 175.328 -0.031 0.000 1.102 474 H CA 1.752 57.788 56.048 -0.021 0.000 1.266 474 H CB -0.255 29.481 29.762 -0.042 0.000 1.363 474 H HN 0.235 nan 8.280 nan 0.000 0.492 475 I N 0.006 120.506 120.570 -0.117 0.000 2.179 475 I HA -0.305 3.916 4.170 0.085 0.000 0.242 475 I C 2.370 178.373 176.117 -0.190 0.000 1.088 475 I CA 1.624 62.804 61.300 -0.201 0.000 1.357 475 I CB -0.530 37.358 38.000 -0.187 0.000 1.051 475 I HN 0.379 nan 8.210 nan 0.000 0.409 476 H N 0.002 119.034 119.070 -0.063 0.000 2.387 476 H HA -0.103 4.503 4.556 0.084 0.000 0.299 476 H C 2.479 177.772 175.328 -0.057 0.000 1.090 476 H CA 1.081 57.098 56.048 -0.050 0.000 1.332 476 H CB 0.020 29.761 29.762 -0.036 0.000 1.386 476 H HN 0.159 nan 8.280 nan 0.000 0.516 477 R N 0.111 120.631 120.500 0.034 0.000 2.091 477 R HA -0.137 4.254 4.340 0.085 0.000 0.238 477 R C 2.459 178.715 176.300 -0.073 0.000 1.136 477 R CA 1.527 57.614 56.100 -0.021 0.000 0.959 477 R CB -0.344 29.937 30.300 -0.032 0.000 0.856 477 R HN 0.293 nan 8.270 nan 0.000 0.437 478 V N 0.121 119.936 119.914 -0.165 0.000 2.871 478 V HA -0.055 4.116 4.120 0.085 0.000 0.256 478 V C 1.705 177.760 176.094 -0.065 0.000 1.082 478 V CA 1.280 63.494 62.300 -0.144 0.000 1.105 478 V CB -0.145 31.542 31.823 -0.227 0.000 0.713 478 V HN 0.278 nan 8.190 nan 0.000 0.473 479 L N 0.000 121.204 121.223 -0.033 0.000 2.093 479 L HA -0.073 4.318 4.340 0.085 0.000 0.208 479 L C 2.440 179.326 176.870 0.027 0.000 1.085 479 L CA 1.823 56.673 54.840 0.017 0.000 0.755 479 L CB -0.587 41.514 42.059 0.070 0.000 0.904 479 L HN 0.330 nan 8.230 nan 0.000 0.435 480 D N -0.142 120.273 120.400 0.026 0.000 2.144 480 D HA -0.156 4.535 4.640 0.085 0.000 0.199 480 D C 2.193 178.499 176.300 0.010 0.000 0.984 480 D CA 0.867 54.880 54.000 0.023 0.000 0.834 480 D CB 0.007 40.820 40.800 0.022 0.000 0.955 480 D HN 0.101 nan 8.370 nan 0.000 0.465 481 K N 0.553 120.949 120.400 -0.007 0.000 2.032 481 K HA -0.075 4.296 4.320 0.085 0.000 0.209 481 K C 2.316 178.910 176.600 -0.009 0.000 1.048 481 K CA 0.564 56.843 56.287 -0.014 0.000 0.927 481 K CB -0.437 32.045 32.500 -0.030 0.000 0.712 481 K HN 0.294 nan 8.250 nan 0.000 0.441 482 I N 0.916 121.480 120.570 -0.009 0.000 2.394 482 I HA -0.218 4.002 4.170 0.085 0.000 0.251 482 I C 2.120 178.242 176.117 0.008 0.000 1.136 482 I CA 1.054 62.350 61.300 -0.006 0.000 1.425 482 I CB -0.532 37.464 38.000 -0.008 0.000 1.079 482 I HN 0.118 nan 8.210 nan 0.000 0.425 483 T N 0.237 114.801 114.554 0.017 0.000 2.674 483 T HA -0.170 4.231 4.350 0.085 0.000 0.265 483 T C 1.520 176.241 174.700 0.035 0.000 1.039 483 T CA 1.583 63.700 62.100 0.029 0.000 1.150 483 T CB -0.341 68.550 68.868 0.037 0.000 0.864 483 T HN 0.301 nan 8.240 nan 0.000 0.427 484 D N 1.102 121.521 120.400 0.031 0.000 2.149 484 D HA -0.104 4.587 4.640 0.085 0.000 0.194 484 D C 2.295 178.625 176.300 0.050 0.000 1.001 484 D CA 1.442 55.464 54.000 0.037 0.000 0.849 484 D CB -0.727 40.084 40.800 0.019 0.000 0.939 484 D HN 0.352 nan 8.370 nan 0.000 0.449 485 T N 1.131 115.703 114.554 0.030 0.000 2.708 485 T HA -0.077 4.324 4.350 0.085 0.000 0.266 485 T C 2.248 176.997 174.700 0.080 0.000 1.037 485 T CA 0.413 62.539 62.100 0.044 0.000 1.146 485 T CB -0.354 68.518 68.868 0.008 0.000 0.865 485 T HN 0.122 nan 8.240 nan 0.000 0.435 486 L N -0.112 121.135 121.223 0.040 0.000 2.013 486 L HA -0.134 4.257 4.340 0.085 0.000 0.212 486 L C 2.436 179.319 176.870 0.022 0.000 1.073 486 L CA 1.239 56.092 54.840 0.022 0.000 0.753 486 L CB -0.415 41.648 42.059 0.007 0.000 0.890 486 L HN 0.219 nan 8.230 nan 0.000 0.432 487 I N -0.992 119.597 120.570 0.031 0.000 2.252 487 I HA -0.323 3.898 4.170 0.085 0.000 0.245 487 I C 2.571 178.696 176.117 0.013 0.000 1.102 487 I CA 1.344 62.648 61.300 0.007 0.000 1.385 487 I CB -0.665 37.341 38.000 0.009 0.000 1.064 487 I HN 0.308 nan 8.210 nan 0.000 0.414 488 H N 0.969 120.025 119.070 -0.023 0.000 2.289 488 H HA -0.224 4.383 4.556 0.084 0.000 0.294 488 H C 2.194 177.508 175.328 -0.023 0.000 1.095 488 H CA 2.142 58.178 56.048 -0.020 0.000 1.256 488 H CB -0.356 29.398 29.762 -0.013 0.000 1.359 488 H HN 0.279 nan 8.280 nan 0.000 0.487 489 L N 0.004 121.188 121.223 -0.064 0.000 2.191 489 L HA -0.203 4.187 4.340 0.085 0.000 0.212 489 L C 2.958 179.745 176.870 -0.138 0.000 1.103 489 L CA 1.159 55.927 54.840 -0.120 0.000 0.769 489 L CB -0.240 41.819 42.059 0.000 0.000 0.908 489 L HN 0.345 nan 8.230 nan 0.000 0.438 490 M N -1.430 118.107 119.600 -0.105 0.000 2.287 490 M HA -0.030 4.501 4.480 0.085 0.000 0.266 490 M C 2.513 178.746 176.300 -0.112 0.000 1.079 490 M CA 1.257 56.501 55.300 -0.093 0.000 1.146 490 M CB -0.331 32.224 32.600 -0.075 0.000 1.374 490 M HN 0.248 nan 8.290 nan 0.000 0.435 491 A N 1.897 124.638 122.820 -0.132 0.000 1.877 491 A HA -0.217 4.154 4.320 0.085 0.000 0.216 491 A C 2.066 179.564 177.584 -0.143 0.000 1.186 491 A CA 2.260 54.222 52.037 -0.125 0.000 0.620 491 A CB -0.620 18.316 19.000 -0.107 0.000 0.822 491 A HN 0.522 nan 8.150 nan 0.000 0.443 492 K N 0.364 120.626 120.400 -0.231 0.000 2.209 492 K HA 0.130 4.501 4.320 0.085 0.000 0.204 492 K C 1.462 177.986 176.600 -0.128 0.000 1.048 492 K CA 1.688 57.848 56.287 -0.211 0.000 0.940 492 K CB -0.653 31.639 32.500 -0.348 0.000 0.729 492 K HN 0.280 nan 8.250 nan 0.000 0.451 493 A N 0.314 123.065 122.820 -0.115 0.000 2.208 493 A HA 0.380 4.751 4.320 0.085 0.000 0.209 493 A C 1.563 179.112 177.584 -0.058 0.000 1.161 493 A CA 0.405 52.398 52.037 -0.073 0.000 0.782 493 A CB -0.582 18.380 19.000 -0.063 0.000 0.816 493 A HN 0.697 nan 8.150 nan 0.000 0.477 494 G N -1.858 106.904 108.800 -0.064 0.000 2.138 494 G HA2 -0.119 3.892 3.960 0.085 0.000 0.193 494 G HA3 -0.119 3.892 3.960 0.085 0.000 0.193 494 G C -0.278 174.593 174.900 -0.047 0.000 0.998 494 G CA -0.034 45.036 45.100 -0.049 0.000 0.668 494 G HN 0.281 nan 8.290 nan 0.000 0.516 495 L N 2.276 123.465 121.223 -0.057 0.000 2.326 495 L HA 0.592 4.983 4.340 0.085 0.000 0.278 495 L C 1.627 178.460 176.870 -0.061 0.000 1.092 495 L CA 0.348 55.155 54.840 -0.055 0.000 0.810 495 L CB 0.992 43.014 42.059 -0.062 0.000 1.153 495 L HN 0.432 nan 8.230 nan 0.000 0.439 496 T N -0.206 114.319 114.554 -0.048 0.000 2.734 496 T HA 0.100 4.501 4.350 0.085 0.000 0.314 496 T C 1.562 176.217 174.700 -0.075 0.000 1.057 496 T CA -0.367 61.705 62.100 -0.046 0.000 1.047 496 T CB 0.352 69.204 68.868 -0.026 0.000 0.991 496 T HN 0.445 nan 8.240 nan 0.000 0.540 497 L N 1.221 122.401 121.223 -0.072 0.000 2.012 497 L HA -0.198 4.192 4.340 0.085 0.000 0.210 497 L C 3.165 179.940 176.870 -0.159 0.000 1.073 497 L CA 2.398 57.157 54.840 -0.135 0.000 0.748 497 L CB -0.748 41.285 42.059 -0.044 0.000 0.891 497 L HN 0.919 nan 8.230 nan 0.000 0.431 498 Q N -0.628 119.159 119.800 -0.021 0.000 2.230 498 Q HA -0.197 4.194 4.340 0.085 0.000 0.202 498 Q C 1.915 177.921 176.000 0.011 0.000 0.963 498 Q CA 1.074 56.907 55.803 0.050 0.000 0.866 498 Q CB -0.206 28.569 28.738 0.061 0.000 0.931 498 Q HN 0.499 nan 8.270 nan 0.000 0.452 499 Q N 0.435 120.218 119.800 -0.027 0.000 2.172 499 Q HA -0.137 4.254 4.340 0.085 0.000 0.200 499 Q C 2.074 178.043 176.000 -0.052 0.000 0.964 499 Q CA 1.413 57.199 55.803 -0.028 0.000 0.855 499 Q CB 0.037 28.756 28.738 -0.031 0.000 0.918 499 Q HN 0.573 nan 8.270 nan 0.000 0.444 500 Q N -0.129 119.599 119.800 -0.119 0.000 1.993 500 Q HA -0.182 4.208 4.340 0.085 0.000 0.202 500 Q C 1.700 177.631 176.000 -0.115 0.000 0.984 500 Q CA 1.553 57.257 55.803 -0.166 0.000 0.837 500 Q CB -0.135 28.423 28.738 -0.300 0.000 0.902 500 Q HN 0.591 nan 8.270 nan 0.000 0.423 501 H N -0.141 118.928 119.070 -0.001 0.000 2.457 501 H HA -0.077 4.529 4.556 0.084 0.000 0.294 501 H C 2.095 177.424 175.328 0.001 0.000 1.064 501 H CA 0.850 56.899 56.048 0.001 0.000 1.330 501 H CB 0.234 29.997 29.762 0.002 0.000 1.395 501 H HN 0.272 nan 8.280 nan 0.000 0.541 502 Q N 0.351 120.213 119.800 0.102 0.000 2.020 502 Q HA -0.130 4.260 4.340 0.085 0.000 0.198 502 Q C 2.389 178.412 176.000 0.038 0.000 0.974 502 Q CA 0.966 56.805 55.803 0.059 0.000 0.829 502 Q CB 0.025 28.786 28.738 0.038 0.000 0.894 502 Q HN 0.359 nan 8.270 nan 0.000 0.433 503 R N 0.594 121.106 120.500 0.019 0.000 2.080 503 R HA -0.204 4.187 4.340 0.085 0.000 0.236 503 R C 2.315 178.624 176.300 0.014 0.000 1.137 503 R CA 1.319 57.424 56.100 0.008 0.000 0.943 503 R CB -0.441 29.853 30.300 -0.011 0.000 0.846 503 R HN 0.215 nan 8.270 nan 0.000 0.431 504 L N 0.861 122.097 121.223 0.021 0.000 2.021 504 L HA -0.222 4.169 4.340 0.085 0.000 0.215 504 L C 2.280 179.173 176.870 0.039 0.000 1.074 504 L CA 2.455 57.314 54.840 0.032 0.000 0.760 504 L CB -0.872 41.223 42.059 0.059 0.000 0.889 504 L HN 0.323 nan 8.230 nan 0.000 0.433 505 A N -1.429 121.420 122.820 0.048 0.000 1.902 505 A HA -0.262 4.109 4.320 0.085 0.000 0.217 505 A C 2.217 179.823 177.584 0.037 0.000 1.181 505 A CA 1.777 53.839 52.037 0.042 0.000 0.623 505 A CB -0.647 18.377 19.000 0.041 0.000 0.818 505 A HN 0.677 nan 8.150 nan 0.000 0.443 506 Q N -0.561 119.260 119.800 0.034 0.000 2.135 506 Q HA -0.117 4.274 4.340 0.085 0.000 0.204 506 Q C 2.036 178.065 176.000 0.048 0.000 0.981 506 Q CA 1.437 57.262 55.803 0.037 0.000 0.856 506 Q CB -0.292 28.464 28.738 0.031 0.000 0.902 506 Q HN 0.702 nan 8.270 nan 0.000 0.425 507 L N -0.502 120.743 121.223 0.037 0.000 2.072 507 L HA -0.158 4.233 4.340 0.085 0.000 0.205 507 L C 1.966 178.872 176.870 0.059 0.000 1.079 507 L CA 0.391 55.253 54.840 0.037 0.000 0.752 507 L CB -0.242 41.812 42.059 -0.009 0.000 0.906 507 L HN 0.244 nan 8.230 nan 0.000 0.436 508 L N -0.371 120.881 121.223 0.048 0.000 2.201 508 L HA -0.129 4.262 4.340 0.085 0.000 0.212 508 L C 2.236 179.143 176.870 0.062 0.000 1.105 508 L CA 1.518 56.389 54.840 0.053 0.000 0.775 508 L CB -0.596 41.490 42.059 0.044 0.000 0.913 508 L HN 0.189 nan 8.230 nan 0.000 0.440 509 L N -1.561 119.698 121.223 0.060 0.000 2.313 509 L HA -0.107 4.284 4.340 0.085 0.000 0.214 509 L C 2.159 179.080 176.870 0.085 0.000 1.119 509 L CA 0.641 55.516 54.840 0.059 0.000 0.809 509 L CB -0.215 41.869 42.059 0.042 0.000 0.933 509 L HN 0.212 nan 8.230 nan 0.000 0.449 510 I N -0.328 120.310 120.570 0.112 0.000 2.676 510 I HA -0.226 3.995 4.170 0.085 0.000 0.259 510 I C 2.191 178.415 176.117 0.178 0.000 1.194 510 I CA 0.712 62.108 61.300 0.159 0.000 1.473 510 I CB -0.021 38.125 38.000 0.242 0.000 1.096 510 I HN 0.253 nan 8.210 nan 0.000 0.443 511 L N -0.154 121.152 121.223 0.138 0.000 2.201 511 L HA -0.164 4.226 4.340 0.085 0.000 0.212 511 L C 2.690 179.617 176.870 0.096 0.000 1.105 511 L CA 1.194 56.103 54.840 0.114 0.000 0.775 511 L CB -0.619 41.492 42.059 0.086 0.000 0.913 511 L HN 0.291 nan 8.230 nan 0.000 0.440 512 S N -0.564 115.193 115.700 0.095 0.000 2.368 512 S HA -0.266 4.255 4.470 0.085 0.000 0.224 512 S C 2.022 176.687 174.600 0.107 0.000 1.029 512 S CA 1.412 59.659 58.200 0.078 0.000 0.988 512 S CB -0.226 63.009 63.200 0.058 0.000 0.838 512 S HN 0.601 nan 8.310 nan 0.000 0.462 513 H N 0.740 119.837 119.070 0.045 0.000 2.389 513 H HA 0.125 4.739 4.556 0.097 0.000 0.299 513 H C 1.910 177.283 175.328 0.075 0.000 1.081 513 H CA 1.884 57.968 56.048 0.061 0.000 1.345 513 H CB -0.196 29.582 29.762 0.027 0.000 1.393 513 H HN 0.357 nan 8.280 nan 0.000 0.520 514 I N 0.541 121.172 120.570 0.102 0.000 2.286 514 I HA -0.198 4.023 4.170 0.085 0.000 0.248 514 I C 2.500 178.590 176.117 -0.045 0.000 1.115 514 I CA 1.220 62.530 61.300 0.017 0.000 1.392 514 I CB -0.772 37.267 38.000 0.064 0.000 1.065 514 I HN 0.295 nan 8.210 nan 0.000 0.418 515 R N 0.796 121.293 120.500 -0.005 0.000 2.081 515 R HA -0.234 4.156 4.340 0.085 0.000 0.235 515 R C 2.489 178.764 176.300 -0.041 0.000 1.131 515 R CA 1.873 57.962 56.100 -0.018 0.000 0.960 515 R CB -0.789 29.521 30.300 0.017 0.000 0.856 515 R HN 0.384 nan 8.270 nan 0.000 0.436 516 H N -0.036 118.951 119.070 -0.139 0.000 2.290 516 H HA -0.079 4.546 4.556 0.115 0.000 0.298 516 H C 1.849 177.054 175.328 -0.205 0.000 1.087 516 H CA 2.736 58.681 56.048 -0.172 0.000 1.291 516 H CB -0.194 29.438 29.762 -0.217 0.000 1.369 516 H HN 0.207 nan 8.280 nan 0.000 0.492 517 M N -0.776 118.615 119.600 -0.349 0.000 2.108 517 M HA -0.215 4.316 4.480 0.085 0.000 0.261 517 M C 2.666 178.806 176.300 -0.267 0.000 1.066 517 M CA 1.830 56.931 55.300 -0.333 0.000 1.107 517 M CB -0.324 32.130 32.600 -0.244 0.000 1.356 517 M HN 0.332 nan 8.290 nan 0.000 0.406 518 S N 0.575 116.137 115.700 -0.230 0.000 2.368 518 S HA -0.141 4.379 4.470 0.085 0.000 0.225 518 S C 1.639 176.092 174.600 -0.244 0.000 1.030 518 S CA 1.465 59.515 58.200 -0.250 0.000 0.999 518 S CB -0.315 62.740 63.200 -0.240 0.000 0.844 518 S HN 0.455 nan 8.310 nan 0.000 0.459 519 N N 1.277 119.856 118.700 -0.203 0.000 2.149 519 N HA -0.050 4.741 4.740 0.085 0.000 0.188 519 N C 1.655 177.061 175.510 -0.174 0.000 1.019 519 N CA 0.970 53.925 53.050 -0.158 0.000 0.857 519 N CB -0.272 38.142 38.487 -0.123 0.000 0.997 519 N HN 0.343 nan 8.380 nan 0.000 0.426 520 K N 0.513 120.761 120.400 -0.252 0.000 2.076 520 K HA 0.081 4.451 4.320 0.085 0.000 0.204 520 K C 2.054 178.597 176.600 -0.094 0.000 1.051 520 K CA 0.724 56.894 56.287 -0.196 0.000 0.949 520 K CB -0.884 31.440 32.500 -0.293 0.000 0.726 520 K HN 0.214 nan 8.250 nan 0.000 0.443 521 G N 0.880 109.606 108.800 -0.122 0.000 2.432 521 G HA2 -0.262 3.749 3.960 0.085 0.000 0.219 521 G HA3 -0.262 3.749 3.960 0.085 0.000 0.219 521 G C 1.604 176.498 174.900 -0.010 0.000 1.135 521 G CA 0.843 45.906 45.100 -0.062 0.000 0.767 521 G HN 0.193 nan 8.290 nan 0.000 0.550 522 M N 0.130 119.681 119.600 -0.082 0.000 2.200 522 M HA 0.133 4.664 4.480 0.085 0.000 0.265 522 M C 2.300 178.637 176.300 0.062 0.000 1.066 522 M CA 0.955 56.227 55.300 -0.047 0.000 1.127 522 M CB -0.070 32.420 32.600 -0.182 0.000 1.379 522 M HN 0.070 nan 8.290 nan 0.000 0.420 523 E N -1.014 119.211 120.200 0.040 0.000 2.106 523 E HA -0.225 4.176 4.350 0.085 0.000 0.192 523 E C 2.058 178.753 176.600 0.159 0.000 0.984 523 E CA 1.033 57.479 56.400 0.076 0.000 0.806 523 E CB -0.521 29.193 29.700 0.025 0.000 0.750 523 E HN 0.631 nan 8.360 nan 0.000 0.458 524 H N 0.619 119.723 119.070 0.057 0.000 2.395 524 H HA -0.068 4.489 4.556 0.002 0.000 0.299 524 H C 2.255 177.632 175.328 0.081 0.000 1.070 524 H CA 0.967 57.052 56.048 0.062 0.000 1.356 524 H CB 0.029 29.811 29.762 0.034 0.000 1.401 524 H HN 0.111 nan 8.280 nan 0.000 0.524 525 L N 0.569 121.927 121.223 0.225 0.000 2.083 525 L HA -0.193 4.197 4.340 0.085 0.000 0.209 525 L C 2.416 179.352 176.870 0.110 0.000 1.083 525 L CA 1.693 56.640 54.840 0.179 0.000 0.752 525 L CB -0.952 41.235 42.059 0.214 0.000 0.899 525 L HN 0.247 nan 8.230 nan 0.000 0.433 526 Y N -0.437 119.875 120.300 0.020 0.000 2.352 526 Y HA -0.180 4.386 4.550 0.028 0.000 0.292 526 Y C 2.620 178.500 175.900 -0.033 0.000 1.136 526 Y CA 1.458 59.563 58.100 0.009 0.000 1.227 526 Y CB -0.194 38.282 38.460 0.026 0.000 0.991 526 Y HN 0.446 nan 8.280 nan 0.000 0.545 527 S N -0.185 115.507 115.700 -0.013 0.000 2.414 527 S HA -0.208 4.313 4.470 0.085 0.000 0.227 527 S C 2.090 176.569 174.600 -0.201 0.000 1.022 527 S CA 0.888 59.016 58.200 -0.119 0.000 0.958 527 S CB -0.710 62.438 63.200 -0.086 0.000 0.797 527 S HN 0.662 nan 8.310 nan 0.000 0.493 528 M N 1.174 120.634 119.600 -0.232 0.000 2.296 528 M HA 0.059 4.590 4.480 0.085 0.000 0.265 528 M C 1.174 177.396 176.300 -0.131 0.000 1.064 528 M CA 1.084 56.278 55.300 -0.177 0.000 1.109 528 M CB -0.088 32.425 32.600 -0.145 0.000 1.396 528 M HN 0.192 nan 8.290 nan 0.000 0.430 532 N N 1.680 120.333 118.700 -0.077 0.000 2.735 532 N HA -0.157 4.633 4.740 0.085 0.000 0.248 532 N C 0.882 176.365 175.510 -0.044 0.000 1.083 532 N CA 1.028 54.043 53.050 -0.058 0.000 0.703 532 N CB -1.046 37.412 38.487 -0.048 0.000 1.005 532 N HN 0.188 nan 8.380 nan 0.000 0.550 533 V N -3.360 116.526 119.914 -0.047 0.000 3.041 533 V HA 0.212 4.383 4.120 0.085 0.000 0.260 533 V C 1.035 177.113 176.094 -0.026 0.000 1.105 533 V CA 1.005 63.284 62.300 -0.034 0.000 1.125 533 V CB 0.500 32.303 31.823 -0.034 0.000 0.730 533 V HN 0.130 nan 8.190 nan 0.000 0.479 534 V N 0.621 120.518 119.914 -0.027 0.000 3.000 534 V HA 0.580 4.751 4.120 0.085 0.000 0.300 534 V C -2.973 173.109 176.094 -0.020 0.000 1.251 534 V CA -1.471 60.817 62.300 -0.020 0.000 0.972 534 V CB 2.578 34.393 31.823 -0.012 0.000 1.065 534 V HN 0.332 nan 8.190 nan 0.000 0.431 535 P HA 0.528 nan 4.420 nan 0.000 0.286 535 P C -1.166 176.127 177.300 -0.011 0.000 1.269 535 P CA -0.144 62.946 63.100 -0.017 0.000 0.787 535 P CB 0.629 32.319 31.700 -0.016 0.000 0.920 536 L N 1.538 122.754 121.223 -0.012 0.000 2.334 536 L HA 0.472 4.863 4.340 0.085 0.000 0.275 536 L C 0.944 177.804 176.870 -0.016 0.000 1.036 536 L CA -0.788 54.047 54.840 -0.009 0.000 0.807 536 L CB 1.314 43.370 42.059 -0.006 0.000 1.231 536 L HN 0.372 nan 8.230 nan 0.000 0.438 537 S N -0.631 115.058 115.700 -0.020 0.000 2.576 537 S HA -0.008 4.513 4.470 0.085 0.000 0.276 537 S C 0.758 175.337 174.600 -0.035 0.000 1.339 537 S CA -0.466 57.719 58.200 -0.025 0.000 1.039 537 S CB 0.995 64.180 63.200 -0.026 0.000 0.902 537 S HN 0.759 nan 8.310 nan 0.000 0.516 538 D N 1.429 121.811 120.400 -0.030 0.000 2.311 538 D HA -0.111 4.580 4.640 0.085 0.000 0.212 538 D C 1.458 177.729 176.300 -0.048 0.000 0.972 538 D CA 0.840 54.822 54.000 -0.030 0.000 0.887 538 D CB -0.195 40.593 40.800 -0.020 0.000 0.915 538 D HN 0.611 nan 8.370 nan 0.000 0.497 539 L N -0.302 120.883 121.223 -0.063 0.000 2.072 539 L HA -0.113 4.278 4.340 0.085 0.000 0.205 539 L C 2.143 178.915 176.870 -0.164 0.000 1.079 539 L CA 0.725 55.508 54.840 -0.096 0.000 0.752 539 L CB -0.227 41.779 42.059 -0.089 0.000 0.906 539 L HN 0.131 nan 8.230 nan 0.000 0.436 540 L N -0.029 121.098 121.223 -0.159 0.000 2.141 540 L HA -0.170 4.221 4.340 0.085 0.000 0.209 540 L C 2.179 178.949 176.870 -0.166 0.000 1.094 540 L CA 1.623 56.327 54.840 -0.228 0.000 0.763 540 L CB -0.508 41.478 42.059 -0.122 0.000 0.908 540 L HN 0.196 nan 8.230 nan 0.000 0.437 541 L N -1.303 119.871 121.223 -0.081 0.000 2.131 541 L HA -0.123 4.268 4.340 0.085 0.000 0.206 541 L C 2.394 179.257 176.870 -0.013 0.000 1.087 541 L CA 0.686 55.513 54.840 -0.023 0.000 0.767 541 L CB -0.220 41.834 42.059 -0.008 0.000 0.917 541 L HN 0.212 nan 8.230 nan 0.000 0.441 542 E N -0.388 119.788 120.200 -0.041 0.000 2.049 542 E HA -0.294 4.107 4.350 0.085 0.000 0.198 542 E C 2.121 178.702 176.600 -0.031 0.000 1.007 542 E CA 1.729 58.114 56.400 -0.024 0.000 0.809 542 E CB -0.060 29.618 29.700 -0.038 0.000 0.749 542 E HN 0.164 nan 8.360 nan 0.000 0.450 543 M N -0.039 119.464 119.600 -0.161 0.000 2.082 543 M HA -0.160 4.371 4.480 0.085 0.000 0.258 543 M C 2.105 178.449 176.300 0.073 0.000 1.071 543 M CA 1.247 56.381 55.300 -0.277 0.000 1.103 543 M CB -0.938 31.052 32.600 -1.017 0.000 1.307 543 M HN 0.246 nan 8.290 nan 0.000 0.409 544 L N 0.324 121.600 121.223 0.087 0.000 1.956 544 L HA -0.227 4.164 4.340 0.085 0.000 0.216 544 L C 1.792 178.826 176.870 0.272 0.000 1.073 544 L CA 2.137 57.137 54.840 0.267 0.000 0.762 544 L CB -1.387 40.798 42.059 0.211 0.000 0.889 544 L HN 0.330 nan 8.230 nan 0.000 0.433 545 D N -0.433 120.079 120.400 0.188 0.000 2.384 545 D HA -0.071 4.620 4.640 0.085 0.000 0.222 545 D C 1.887 178.287 176.300 0.167 0.000 0.976 545 D CA 1.023 55.128 54.000 0.175 0.000 0.915 545 D CB 0.193 41.068 40.800 0.125 0.000 0.896 545 D HN 0.587 nan 8.370 nan 0.000 0.523 546 A N -0.516 122.422 122.820 0.198 0.000 2.167 546 A HA -0.115 4.255 4.320 0.085 0.000 0.214 546 A C 1.534 179.195 177.584 0.129 0.000 1.151 546 A CA 0.826 52.959 52.037 0.161 0.000 0.735 546 A CB -0.327 18.770 19.000 0.162 0.000 0.802 546 A HN 0.194 nan 8.150 nan 0.000 0.467 547 H N -0.480 118.662 119.070 0.120 0.000 2.563 547 H HA 0.174 4.810 4.556 0.134 0.000 0.264 547 H C 0.917 176.267 175.328 0.037 0.000 0.957 547 H CA 1.011 57.109 56.048 0.084 0.000 1.173 547 H CB 0.230 30.053 29.762 0.101 0.000 1.420 547 H HN 0.639 nan 8.280 nan 0.000 0.551 548 R N 0.000 120.575 120.500 0.125 0.000 2.786 548 R HA 0.000 4.391 4.340 0.085 0.000 0.208 548 R CA 0.000 56.129 56.100 0.048 0.000 0.921 548 R CB 0.000 30.279 30.300 -0.036 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535