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 2ckg_1_B DATA FIRST_RESID 419 DATA SEQUENCE EFPEITEEME KEIKNVFRNG NQDEVLSEAF RLTITRKDIQ TLNHLNWLND DATA SEQUENCE EIINFYMNML MERSKEKGLP SVHAFNTFFF TKLKTAGYQA VKRWTKKVDV DATA SEQUENCE FSVDILLVPI HLGVHWCLAV VDFRKKNITY YDSMGGINNE ACRILLQYLK DATA SEQUENCE QESIDKKRKE FDTNGWQLFS KKSQIPQQMN GSDCGMFACK YADCITKDRP DATA SEQUENCE INFTQQHMPY FRKRMVWEIL HRKLL 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 419 E HA 0.000 nan 4.350 nan 0.000 0.291 419 E C 0.000 176.490 176.600 -0.184 0.000 1.382 419 E CA 0.000 56.307 56.400 -0.154 0.000 0.976 419 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 420 F N 2.076 121.966 119.950 -0.098 0.000 2.444 420 F HA 0.267 4.794 4.527 0.001 0.000 0.331 420 F C -1.303 174.498 175.800 0.002 0.000 1.167 420 F CA -1.279 56.702 58.000 -0.030 0.000 1.262 420 F CB -0.129 38.813 39.000 -0.096 0.000 1.196 420 F HN 0.127 nan 8.300 nan 0.000 0.583 421 P HA -0.025 nan 4.420 nan 0.000 0.264 421 P C -0.576 176.828 177.300 0.172 0.000 1.193 421 P CA -0.137 63.063 63.100 0.166 0.000 0.763 421 P CB 0.388 32.169 31.700 0.135 0.000 0.810 422 E N 2.945 123.180 120.200 0.058 0.000 2.373 422 E HA 0.152 4.503 4.350 0.001 0.000 0.267 422 E C -0.576 176.014 176.600 -0.016 0.000 1.032 422 E CA -0.409 56.013 56.400 0.037 0.000 0.889 422 E CB 0.415 30.108 29.700 -0.011 0.000 0.984 422 E HN 0.363 nan 8.360 nan 0.000 0.425 423 I N 3.668 124.248 120.570 0.017 0.000 2.315 423 I HA 0.092 4.263 4.170 0.001 0.000 0.291 423 I C 0.640 176.705 176.117 -0.087 0.000 1.006 423 I CA -0.255 60.981 61.300 -0.106 0.000 1.265 423 I CB 1.611 39.580 38.000 -0.051 0.000 1.387 423 I HN 0.449 nan 8.210 nan 0.000 0.475 424 T N 4.370 118.840 114.554 -0.139 0.000 2.899 424 T HA 0.058 4.408 4.350 0.001 0.000 0.284 424 T C 1.237 175.916 174.700 -0.034 0.000 1.004 424 T CA -0.284 61.770 62.100 -0.077 0.000 1.043 424 T CB 1.257 70.069 68.868 -0.093 0.000 1.013 424 T HN 0.745 nan 8.240 nan 0.000 0.518 425 E N 1.352 121.546 120.200 -0.010 0.000 2.136 425 E HA -0.265 4.086 4.350 0.001 0.000 0.202 425 E C 1.431 178.049 176.600 0.029 0.000 1.019 425 E CA 2.023 58.429 56.400 0.011 0.000 0.819 425 E CB 0.100 29.806 29.700 0.010 0.000 0.739 425 E HN 0.635 nan 8.360 nan 0.000 0.458 426 E N -0.277 119.940 120.200 0.028 0.000 2.150 426 E HA -0.152 4.198 4.350 0.001 0.000 0.193 426 E C 2.012 178.677 176.600 0.108 0.000 0.985 426 E CA 1.383 57.820 56.400 0.061 0.000 0.814 426 E CB -0.061 29.672 29.700 0.056 0.000 0.752 426 E HN 0.381 nan 8.360 nan 0.000 0.466 427 M N 0.099 119.741 119.600 0.071 0.000 2.236 427 M HA -0.059 4.421 4.480 0.001 0.000 0.266 427 M C 1.811 178.220 176.300 0.182 0.000 1.070 427 M CA 0.877 56.259 55.300 0.137 0.000 1.137 427 M CB 0.050 32.477 32.600 -0.289 0.000 1.378 427 M HN -0.062 nan 8.290 nan 0.000 0.426 428 E N 0.996 121.249 120.200 0.087 0.000 2.130 428 E HA -0.245 4.105 4.350 0.001 0.000 0.196 428 E C 1.883 178.561 176.600 0.130 0.000 0.998 428 E CA 1.405 57.864 56.400 0.099 0.000 0.806 428 E CB -0.327 29.408 29.700 0.057 0.000 0.738 428 E HN 0.497 nan 8.360 nan 0.000 0.459 429 K N 0.914 121.386 120.400 0.120 0.000 2.103 429 K HA -0.110 4.210 4.320 0.001 0.000 0.204 429 K C 1.884 178.571 176.600 0.145 0.000 1.052 429 K CA 0.902 57.259 56.287 0.116 0.000 0.945 429 K CB 0.186 32.738 32.500 0.088 0.000 0.722 429 K HN -0.010 nan 8.250 nan 0.000 0.443 430 E N 0.512 120.836 120.200 0.206 0.000 2.130 430 E HA -0.227 4.123 4.350 0.001 0.000 0.196 430 E C 1.990 178.687 176.600 0.163 0.000 0.998 430 E CA 1.431 57.957 56.400 0.209 0.000 0.806 430 E CB -0.145 29.775 29.700 0.368 0.000 0.738 430 E HN 0.482 nan 8.360 nan 0.000 0.459 431 I N 0.567 121.270 120.570 0.222 0.000 2.585 431 I HA -0.146 4.024 4.170 0.001 0.000 0.254 431 I C 2.308 178.592 176.117 0.278 0.000 1.129 431 I CA 0.544 61.978 61.300 0.224 0.000 1.455 431 I CB -0.066 38.103 38.000 0.282 0.000 1.111 431 I HN -0.069 nan 8.210 nan 0.000 0.433 432 K N 0.869 121.412 120.400 0.238 0.000 2.103 432 K HA -0.233 4.087 4.320 0.001 0.000 0.207 432 K C 1.806 178.544 176.600 0.229 0.000 1.048 432 K CA 1.897 58.329 56.287 0.242 0.000 0.930 432 K CB -0.313 32.266 32.500 0.132 0.000 0.716 432 K HN 0.229 nan 8.250 nan 0.000 0.444 433 N N 0.204 118.982 118.700 0.130 0.000 2.309 433 N HA -0.124 4.616 4.740 0.001 0.000 0.182 433 N C 1.312 176.826 175.510 0.006 0.000 1.018 433 N CA 0.376 53.464 53.050 0.063 0.000 0.876 433 N CB 0.221 38.728 38.487 0.032 0.000 0.972 433 N HN -0.082 nan 8.380 nan 0.000 0.434 434 V N -0.113 119.758 119.914 -0.072 0.000 3.573 434 V HA 0.102 4.222 4.120 0.001 0.000 0.270 434 V C -0.687 175.152 176.094 -0.425 0.000 1.221 434 V CA 0.587 62.721 62.300 -0.277 0.000 1.163 434 V CB -0.617 30.968 31.823 -0.398 0.000 0.847 434 V HN 0.178 nan 8.190 nan 0.000 0.468 435 F N 1.218 121.161 119.950 -0.012 0.000 2.366 435 F HA 0.551 5.078 4.527 -0.000 0.000 0.328 435 F C 0.687 176.478 175.800 -0.014 0.000 1.180 435 F CA -0.415 57.577 58.000 -0.014 0.000 1.232 435 F CB 0.246 39.239 39.000 -0.010 0.000 1.513 435 F HN -0.096 nan 8.300 nan 0.000 0.540 436 R N 0.029 120.576 120.500 0.079 0.000 2.892 436 R HA 0.316 4.656 4.340 0.001 0.000 0.265 436 R C -0.609 175.708 176.300 0.028 0.000 1.025 436 R CA -1.412 54.716 56.100 0.048 0.000 0.982 436 R CB 1.572 31.884 30.300 0.019 0.000 1.185 436 R HN 0.091 nan 8.270 nan 0.000 0.484 437 N N 0.436 119.149 118.700 0.021 0.000 2.406 437 N HA 0.182 4.922 4.740 0.001 0.000 0.269 437 N C -0.047 175.467 175.510 0.007 0.000 1.210 437 N CA 1.421 54.480 53.050 0.015 0.000 0.966 437 N CB 0.273 38.767 38.487 0.013 0.000 1.293 437 N HN 0.778 nan 8.380 nan 0.000 0.491 438 G N 2.827 111.631 108.800 0.006 0.000 2.627 438 G HA2 -0.255 3.705 3.960 0.001 0.000 0.214 438 G HA3 -0.255 3.705 3.960 0.001 0.000 0.214 438 G C -0.173 174.723 174.900 -0.006 0.000 1.331 438 G CA -0.345 44.755 45.100 0.001 0.000 0.891 438 G HN 0.729 nan 8.290 nan 0.000 0.539 439 N N -0.851 117.843 118.700 -0.009 0.000 2.735 439 N HA -0.168 4.573 4.740 0.001 0.000 0.248 439 N C 1.565 177.062 175.510 -0.021 0.000 1.083 439 N CA 1.466 54.505 53.050 -0.017 0.000 0.703 439 N CB -0.370 38.103 38.487 -0.023 0.000 1.005 439 N HN 0.675 nan 8.380 nan 0.000 0.550 440 Q N -0.244 119.548 119.800 -0.013 0.000 2.389 440 Q HA -0.124 4.217 4.340 0.001 0.000 0.213 440 Q C 0.373 176.361 176.000 -0.020 0.000 0.989 440 Q CA 1.292 57.087 55.803 -0.013 0.000 0.891 440 Q CB 0.088 28.826 28.738 0.001 0.000 0.923 440 Q HN 0.565 nan 8.270 nan 0.000 0.455 441 D N -0.504 119.884 120.400 -0.021 0.000 2.469 441 D HA 0.003 4.644 4.640 0.001 0.000 0.215 441 D C -0.023 176.257 176.300 -0.032 0.000 1.154 441 D CA -0.099 53.888 54.000 -0.022 0.000 0.832 441 D CB 0.313 41.106 40.800 -0.012 0.000 1.008 441 D HN 0.305 nan 8.370 nan 0.000 0.506 442 E N 1.885 122.060 120.200 -0.041 0.000 2.415 442 E HA 0.049 4.399 4.350 0.001 0.000 0.260 442 E C -0.238 176.322 176.600 -0.067 0.000 1.016 442 E CA -0.153 56.216 56.400 -0.051 0.000 0.924 442 E CB 0.774 30.441 29.700 -0.055 0.000 0.961 442 E HN -0.238 nan 8.360 nan 0.000 0.459 443 V N 7.504 127.381 119.914 -0.063 0.000 2.450 443 V HA -0.069 4.051 4.120 0.001 0.000 0.281 443 V C 1.254 177.287 176.094 -0.101 0.000 1.019 443 V CA 0.428 62.684 62.300 -0.075 0.000 1.062 443 V CB 0.457 32.246 31.823 -0.056 0.000 0.979 443 V HN 0.777 nan 8.190 nan 0.000 0.477 444 L N 3.346 124.487 121.223 -0.136 0.000 2.408 444 L HA 0.256 4.597 4.340 0.001 0.000 0.215 444 L C 0.905 177.658 176.870 -0.195 0.000 1.081 444 L CA 0.660 55.396 54.840 -0.173 0.000 0.840 444 L CB 0.312 42.245 42.059 -0.210 0.000 1.002 444 L HN 0.627 nan 8.230 nan 0.000 0.468 445 S N -0.442 115.144 115.700 -0.191 0.000 2.562 445 S HA 0.404 4.874 4.470 0.001 0.000 0.274 445 S C -1.218 173.338 174.600 -0.073 0.000 1.160 445 S CA -0.570 57.517 58.200 -0.188 0.000 0.933 445 S CB 1.857 64.822 63.200 -0.391 0.000 1.100 445 S HN 0.113 nan 8.310 nan 0.000 0.468 446 E N 1.379 121.587 120.200 0.012 0.000 2.281 446 E HA 0.698 5.048 4.350 0.001 0.000 0.266 446 E C -1.215 175.391 176.600 0.010 0.000 0.893 446 E CA -0.537 55.894 56.400 0.051 0.000 0.798 446 E CB 1.841 31.532 29.700 -0.015 0.000 1.245 446 E HN 0.729 nan 8.360 nan 0.000 0.410 447 A N 2.321 125.148 122.820 0.011 0.000 2.590 447 A HA 0.492 4.813 4.320 0.001 0.000 0.294 447 A C -0.762 176.608 177.584 -0.357 0.000 1.046 447 A CA -0.760 51.019 52.037 -0.431 0.000 0.684 447 A CB 0.194 18.677 19.000 -0.862 0.000 1.279 447 A HN 0.751 nan 8.150 nan 0.000 0.415 448 F N 0.855 120.712 119.950 -0.155 0.000 3.074 448 F HA -0.251 4.276 4.527 0.000 0.000 0.289 448 F C 1.502 177.245 175.800 -0.095 0.000 0.863 448 F CA 0.734 58.626 58.000 -0.180 0.000 1.121 448 F CB -1.139 37.657 39.000 -0.339 0.000 1.169 448 F HN 0.817 nan 8.300 nan 0.000 0.570 449 R N -2.316 118.214 120.500 0.050 0.000 4.000 449 R HA -0.183 4.158 4.340 0.001 0.000 0.362 449 R C -0.171 176.177 176.300 0.080 0.000 1.183 449 R CA 1.253 57.380 56.100 0.045 0.000 1.011 449 R CB -2.182 28.137 30.300 0.032 0.000 1.501 449 R HN 0.603 nan 8.270 nan 0.000 0.553 450 L N 0.052 121.359 121.223 0.139 0.000 2.352 450 L HA 0.493 4.833 4.340 0.001 0.000 0.269 450 L C 0.677 177.666 176.870 0.198 0.000 1.034 450 L CA -0.494 54.468 54.840 0.204 0.000 0.806 450 L CB 1.905 44.169 42.059 0.342 0.000 1.244 450 L HN -0.189 nan 8.230 nan 0.000 0.447 451 T N 2.767 117.408 114.554 0.145 0.000 2.812 451 T HA 0.527 4.877 4.350 0.001 0.000 0.282 451 T C -0.521 174.195 174.700 0.026 0.000 0.990 451 T CA -0.334 61.810 62.100 0.072 0.000 0.960 451 T CB 1.040 69.927 68.868 0.032 0.000 0.948 451 T HN 0.152 nan 8.240 nan 0.000 0.438 452 I N 4.895 125.416 120.570 -0.082 0.000 2.328 452 I HA 0.281 4.451 4.170 0.001 0.000 0.287 452 I C 1.254 177.282 176.117 -0.148 0.000 1.012 452 I CA -0.557 60.637 61.300 -0.177 0.000 1.195 452 I CB 0.930 38.668 38.000 -0.438 0.000 1.350 452 I HN 0.699 nan 8.210 nan 0.000 0.464 453 T N 2.786 117.281 114.554 -0.099 0.000 2.862 453 T HA 0.346 4.696 4.350 0.001 0.000 0.276 453 T C 1.266 175.900 174.700 -0.111 0.000 0.974 453 T CA -0.580 61.467 62.100 -0.089 0.000 0.966 453 T CB 1.656 70.494 68.868 -0.049 0.000 1.072 453 T HN 0.615 nan 8.240 nan 0.000 0.538 454 R N 0.213 120.651 120.500 -0.103 0.000 2.127 454 R HA -0.105 4.235 4.340 0.001 0.000 0.238 454 R C 2.325 178.575 176.300 -0.083 0.000 1.134 454 R CA 1.681 57.710 56.100 -0.119 0.000 0.975 454 R CB -0.283 29.960 30.300 -0.095 0.000 0.865 454 R HN 0.777 nan 8.270 nan 0.000 0.447 455 K N 0.014 120.388 120.400 -0.044 0.000 2.148 455 K HA -0.125 4.195 4.320 0.001 0.000 0.204 455 K C 1.231 177.830 176.600 -0.001 0.000 1.050 455 K CA 1.769 58.052 56.287 -0.007 0.000 0.942 455 K CB 0.128 32.633 32.500 0.008 0.000 0.724 455 K HN 0.187 nan 8.250 nan 0.000 0.446 456 D N 0.819 121.203 120.400 -0.027 0.000 2.097 456 D HA -0.142 4.499 4.640 0.001 0.000 0.197 456 D C 1.894 178.169 176.300 -0.042 0.000 0.984 456 D CA 0.839 54.826 54.000 -0.022 0.000 0.826 456 D CB -0.025 40.746 40.800 -0.048 0.000 0.973 456 D HN 0.168 nan 8.370 nan 0.000 0.460 457 I N 1.024 121.531 120.570 -0.104 0.000 2.286 457 I HA -0.229 3.942 4.170 0.001 0.000 0.248 457 I C 2.287 178.356 176.117 -0.081 0.000 1.115 457 I CA 1.041 62.247 61.300 -0.157 0.000 1.392 457 I CB -0.687 37.142 38.000 -0.284 0.000 1.065 457 I HN 0.014 nan 8.210 nan 0.000 0.418 458 Q N 0.738 120.527 119.800 -0.019 0.000 2.364 458 Q HA -0.148 4.192 4.340 0.001 0.000 0.207 458 Q C 1.967 178.081 176.000 0.189 0.000 0.970 458 Q CA 1.712 57.611 55.803 0.160 0.000 0.888 458 Q CB -0.408 28.416 28.738 0.144 0.000 0.951 458 Q HN 0.601 nan 8.270 nan 0.000 0.469 459 T N -2.658 111.969 114.554 0.120 0.000 3.098 459 T HA -0.055 4.296 4.350 0.001 0.000 0.266 459 T C 1.343 176.123 174.700 0.134 0.000 1.145 459 T CA 0.676 62.861 62.100 0.141 0.000 1.092 459 T CB -0.126 68.819 68.868 0.129 0.000 0.908 459 T HN 0.335 nan 8.240 nan 0.000 0.526 460 L N 0.141 121.443 121.223 0.131 0.000 2.567 460 L HA 0.332 4.672 4.340 0.001 0.000 0.225 460 L C 1.303 178.273 176.870 0.166 0.000 1.119 460 L CA -0.370 54.535 54.840 0.109 0.000 0.871 460 L CB -0.197 41.904 42.059 0.071 0.000 1.036 460 L HN 0.209 nan 8.230 nan 0.000 0.459 461 N N -0.717 118.128 118.700 0.243 0.000 2.347 461 N HA 0.012 4.752 4.740 0.001 0.000 0.253 461 N C 0.653 176.247 175.510 0.140 0.000 1.274 461 N CA 0.104 53.237 53.050 0.139 0.000 0.941 461 N CB 0.343 38.878 38.487 0.080 0.000 1.200 461 N HN 0.078 nan 8.380 nan 0.000 0.514 462 H N -0.304 118.737 119.070 -0.050 0.000 1.452 462 H HA -0.266 4.290 4.556 0.000 0.000 0.090 462 H C 0.045 175.376 175.328 0.004 0.000 1.472 462 H CA 2.138 58.170 56.048 -0.026 0.000 1.901 462 H CB -0.963 28.799 29.762 -0.000 0.000 2.257 462 H HN 0.461 nan 8.280 nan 0.000 0.961 463 L N 1.656 122.839 121.223 -0.065 0.000 3.001 463 L HA 0.298 4.638 4.340 0.001 0.000 0.234 463 L C -0.018 176.980 176.870 0.213 0.000 1.321 463 L CA -0.254 54.553 54.840 -0.055 0.000 1.138 463 L CB -0.297 41.680 42.059 -0.138 0.000 1.503 463 L HN 0.252 nan 8.230 nan 0.000 0.487 464 N N -0.053 118.781 118.700 0.222 0.000 2.430 464 N HA 0.263 5.003 4.740 0.001 0.000 0.292 464 N C -0.796 174.913 175.510 0.331 0.000 1.051 464 N CA -0.321 52.936 53.050 0.345 0.000 0.917 464 N CB 1.410 40.060 38.487 0.272 0.000 1.164 464 N HN 0.166 nan 8.380 nan 0.000 0.484 465 W N 2.329 123.697 121.300 0.114 0.000 2.272 465 W HA 0.291 4.953 4.660 0.003 0.000 0.318 465 W C 0.308 176.899 176.519 0.120 0.000 1.255 465 W CA -0.581 56.848 57.345 0.140 0.000 1.200 465 W CB 0.820 30.391 29.460 0.185 0.000 1.170 465 W HN 0.132 nan 8.180 nan 0.000 0.549 466 L N 4.468 125.837 121.223 0.243 0.000 2.456 466 L HA -0.024 4.316 4.340 0.001 0.000 0.272 466 L C 0.641 177.623 176.870 0.187 0.000 1.189 466 L CA -0.246 54.660 54.840 0.110 0.000 0.846 466 L CB -0.200 41.804 42.059 -0.092 0.000 1.111 466 L HN 0.451 nan 8.230 nan 0.000 0.475 467 N N 0.863 119.642 118.700 0.131 0.000 2.458 467 N HA 0.059 4.800 4.740 0.001 0.000 0.271 467 N C 0.192 175.744 175.510 0.070 0.000 1.210 467 N CA -0.587 52.563 53.050 0.167 0.000 0.978 467 N CB 0.644 39.222 38.487 0.152 0.000 1.206 467 N HN 0.413 nan 8.380 nan 0.000 0.536 468 D N -0.241 120.230 120.400 0.118 0.000 2.158 468 D HA -0.152 4.488 4.640 0.001 0.000 0.197 468 D C 1.297 177.583 176.300 -0.024 0.000 0.995 468 D CA 1.315 55.316 54.000 0.001 0.000 0.846 468 D CB 0.094 40.887 40.800 -0.011 0.000 0.941 468 D HN 0.563 nan 8.370 nan 0.000 0.456 469 E N 0.113 120.347 120.200 0.058 0.000 2.085 469 E HA -0.143 4.208 4.350 0.001 0.000 0.194 469 E C 2.271 178.915 176.600 0.073 0.000 0.994 469 E CA 0.464 56.916 56.400 0.086 0.000 0.801 469 E CB -0.132 29.623 29.700 0.091 0.000 0.743 469 E HN 0.323 nan 8.360 nan 0.000 0.453 470 I N 0.987 121.562 120.570 0.008 0.000 2.179 470 I HA -0.244 3.927 4.170 0.001 0.000 0.242 470 I C 2.542 178.653 176.117 -0.010 0.000 1.088 470 I CA 1.040 62.332 61.300 -0.013 0.000 1.357 470 I CB -0.976 36.982 38.000 -0.070 0.000 1.051 470 I HN 0.072 nan 8.210 nan 0.000 0.409 471 I N 0.851 121.332 120.570 -0.148 0.000 2.202 471 I HA -0.296 3.874 4.170 0.001 0.000 0.242 471 I C 2.237 178.283 176.117 -0.118 0.000 1.091 471 I CA 1.128 62.281 61.300 -0.245 0.000 1.368 471 I CB -0.479 37.146 38.000 -0.624 0.000 1.058 471 I HN 0.255 nan 8.210 nan 0.000 0.410 472 N N 0.609 119.258 118.700 -0.086 0.000 2.166 472 N HA -0.214 4.526 4.740 0.001 0.000 0.186 472 N C 1.848 177.334 175.510 -0.040 0.000 1.019 472 N CA 1.460 54.475 53.050 -0.058 0.000 0.856 472 N CB -0.492 37.990 38.487 -0.009 0.000 0.993 472 N HN 0.280 nan 8.380 nan 0.000 0.426 473 F N 0.546 120.467 119.950 -0.048 0.000 2.102 473 F HA -0.216 4.311 4.527 0.001 0.000 0.298 473 F C 2.426 178.194 175.800 -0.053 0.000 1.105 473 F CA 1.117 59.121 58.000 0.008 0.000 1.239 473 F CB -0.324 38.725 39.000 0.081 0.000 0.991 473 F HN -0.015 nan 8.300 nan 0.000 0.474 474 Y N 0.204 120.541 120.300 0.062 0.000 2.145 474 Y HA -0.282 4.268 4.550 0.001 0.000 0.286 474 Y C 2.311 178.092 175.900 -0.198 0.000 1.145 474 Y CA 1.778 59.849 58.100 -0.048 0.000 1.148 474 Y CB -0.387 38.014 38.460 -0.099 0.000 0.981 474 Y HN -0.027 nan 8.280 nan 0.000 0.507 475 M N 0.349 119.830 119.600 -0.198 0.000 2.149 475 M HA -0.274 4.206 4.480 0.001 0.000 0.261 475 M C 1.735 177.743 176.300 -0.487 0.000 1.064 475 M CA 1.442 56.554 55.300 -0.313 0.000 1.102 475 M CB -1.322 31.150 32.600 -0.214 0.000 1.369 475 M HN 0.399 nan 8.290 nan 0.000 0.408 476 N N 0.007 118.319 118.700 -0.647 0.000 2.244 476 N HA -0.049 4.691 4.740 0.001 0.000 0.183 476 N C 1.747 176.561 175.510 -1.161 0.000 1.016 476 N CA 1.075 53.484 53.050 -1.069 0.000 0.866 476 N CB -0.127 37.368 38.487 -1.653 0.000 0.980 476 N HN 0.440 nan 8.380 nan 0.000 0.430 477 M N 0.510 119.594 119.600 -0.860 0.000 2.159 477 M HA -0.096 4.384 4.480 0.001 0.000 0.263 477 M C 2.022 178.067 176.300 -0.425 0.000 1.063 477 M CA 1.152 56.165 55.300 -0.478 0.000 1.110 477 M CB -0.193 32.235 32.600 -0.286 0.000 1.374 477 M HN 0.087 nan 8.290 nan 0.000 0.411 478 L N -0.569 120.339 121.223 -0.525 0.000 2.027 478 L HA -0.223 4.117 4.340 0.001 0.000 0.206 478 L C 2.603 179.303 176.870 -0.283 0.000 1.074 478 L CA 1.199 55.805 54.840 -0.391 0.000 0.745 478 L CB -0.579 41.243 42.059 -0.396 0.000 0.898 478 L HN 0.368 nan 8.230 nan 0.000 0.433 479 M N -0.556 118.844 119.600 -0.333 0.000 2.082 479 M HA -0.295 4.185 4.480 0.001 0.000 0.258 479 M C 2.289 178.475 176.300 -0.189 0.000 1.069 479 M CA 1.919 57.060 55.300 -0.265 0.000 1.102 479 M CB -0.431 31.963 32.600 -0.344 0.000 1.336 479 M HN 0.263 nan 8.290 nan 0.000 0.404 480 E N -0.157 119.915 120.200 -0.213 0.000 2.152 480 E HA -0.195 4.155 4.350 0.001 0.000 0.192 480 E C 2.060 178.625 176.600 -0.058 0.000 0.983 480 E CA 0.765 57.115 56.400 -0.084 0.000 0.818 480 E CB 0.068 29.780 29.700 0.019 0.000 0.758 480 E HN 0.363 nan 8.360 nan 0.000 0.467 481 R N 1.084 121.530 120.500 -0.090 0.000 2.083 481 R HA -0.091 4.249 4.340 0.001 0.000 0.237 481 R C 1.140 177.414 176.300 -0.043 0.000 1.137 481 R CA 1.247 57.312 56.100 -0.060 0.000 0.951 481 R CB -0.277 29.975 30.300 -0.080 0.000 0.851 481 R HN 0.069 nan 8.270 nan 0.000 0.434 482 S N -0.236 115.430 115.700 -0.056 0.000 2.573 482 S HA 0.089 4.560 4.470 0.001 0.000 0.277 482 S C 0.432 175.019 174.600 -0.022 0.000 1.346 482 S CA 0.362 58.544 58.200 -0.030 0.000 1.034 482 S CB 1.566 64.749 63.200 -0.028 0.000 0.879 482 S HN 0.546 nan 8.310 nan 0.000 0.528 483 K N -0.093 120.303 120.400 -0.006 0.000 3.114 483 K HA -0.179 4.141 4.320 0.001 0.000 0.348 483 K C -0.166 176.436 176.600 0.002 0.000 0.663 483 K CA 1.049 57.335 56.287 -0.002 0.000 1.509 483 K CB -1.908 30.588 32.500 -0.007 0.000 1.062 483 K HN 0.993 nan 8.250 nan 0.000 0.524 484 E N 2.467 122.668 120.200 0.001 0.000 2.338 484 E HA 0.187 4.538 4.350 0.001 0.000 0.272 484 E C -0.493 176.112 176.600 0.008 0.000 1.029 484 E CA -0.551 55.852 56.400 0.006 0.000 0.872 484 E CB 1.191 30.895 29.700 0.007 0.000 1.015 484 E HN 0.064 nan 8.360 nan 0.000 0.417 485 K N 1.649 122.055 120.400 0.010 0.000 2.355 485 K HA 0.253 4.574 4.320 0.001 0.000 0.270 485 K C 0.851 177.458 176.600 0.012 0.000 1.003 485 K CA 1.446 57.740 56.287 0.011 0.000 0.957 485 K CB 0.737 33.244 32.500 0.011 0.000 0.939 485 K HN 0.811 nan 8.250 nan 0.000 0.482 486 G N 1.933 110.741 108.800 0.014 0.000 2.358 486 G HA2 -0.239 3.721 3.960 0.001 0.000 0.224 486 G HA3 -0.239 3.721 3.960 0.001 0.000 0.224 486 G C -0.191 174.719 174.900 0.016 0.000 1.073 486 G CA -0.064 45.045 45.100 0.015 0.000 0.635 486 G HN 0.439 nan 8.290 nan 0.000 0.509 487 L N 3.201 124.433 121.223 0.014 0.000 2.397 487 L HA 0.351 4.691 4.340 0.001 0.000 0.271 487 L C -1.424 175.459 176.870 0.021 0.000 1.148 487 L CA -1.376 53.472 54.840 0.014 0.000 0.825 487 L CB 0.585 42.648 42.059 0.005 0.000 1.117 487 L HN 0.144 nan 8.230 nan 0.000 0.456 488 P HA 0.055 nan 4.420 nan 0.000 0.271 488 P C -0.539 176.784 177.300 0.039 0.000 1.216 488 P CA -0.358 62.768 63.100 0.043 0.000 0.771 488 P CB 0.747 32.479 31.700 0.054 0.000 0.864 489 S N 1.833 117.563 115.700 0.049 0.000 2.576 489 S HA 0.427 4.898 4.470 0.001 0.000 0.276 489 S C 0.059 174.693 174.600 0.058 0.000 1.339 489 S CA -0.565 57.660 58.200 0.041 0.000 1.039 489 S CB 0.554 63.779 63.200 0.041 0.000 0.902 489 S HN 0.288 nan 8.310 nan 0.000 0.516 490 V N 2.583 122.515 119.914 0.030 0.000 2.760 490 V HA 0.436 4.556 4.120 0.001 0.000 0.309 490 V C -0.924 175.181 176.094 0.018 0.000 1.077 490 V CA -0.748 61.567 62.300 0.025 0.000 0.910 490 V CB 1.737 33.538 31.823 -0.036 0.000 1.008 490 V HN 1.079 nan 8.190 nan 0.000 0.424 491 H N 2.831 121.854 119.070 -0.078 0.000 2.489 491 H HA 0.811 5.368 4.556 0.001 0.000 0.343 491 H C -0.257 174.947 175.328 -0.207 0.000 1.086 491 H CA 0.080 56.019 56.048 -0.182 0.000 1.198 491 H CB 1.708 31.321 29.762 -0.249 0.000 1.490 491 H HN 0.933 nan 8.280 nan 0.000 0.504 492 A N 5.115 127.489 122.820 -0.743 0.000 2.304 492 A HA 0.465 4.786 4.320 0.001 0.000 0.323 492 A C -1.157 175.982 177.584 -0.742 0.000 1.195 492 A CA -0.579 51.154 52.037 -0.508 0.000 0.826 492 A CB 0.163 18.952 19.000 -0.351 0.000 1.184 492 A HN 0.622 nan 8.150 nan 0.000 0.496 493 F N 2.266 122.036 119.950 -0.300 0.000 2.384 493 F HA 0.185 4.713 4.527 0.000 0.000 0.338 493 F C 1.396 177.175 175.800 -0.034 0.000 1.103 493 F CA 0.052 57.924 58.000 -0.212 0.000 1.157 493 F CB 0.865 39.615 39.000 -0.417 0.000 1.167 493 F HN 0.728 nan 8.300 nan 0.000 0.529 494 N N 1.278 120.156 118.700 0.298 0.000 2.292 494 N HA -0.142 4.598 4.740 0.001 0.000 0.242 494 N C 1.261 176.999 175.510 0.380 0.000 1.243 494 N CA 0.845 54.084 53.050 0.315 0.000 0.851 494 N CB 0.992 39.736 38.487 0.429 0.000 1.093 494 N HN 0.866 nan 8.380 nan 0.000 0.450 495 T N 1.302 115.948 114.554 0.153 0.000 2.759 495 T HA -0.148 4.202 4.350 0.001 0.000 0.269 495 T C 1.623 176.443 174.700 0.200 0.000 1.042 495 T CA 1.288 63.467 62.100 0.132 0.000 1.140 495 T CB -0.582 68.268 68.868 -0.030 0.000 0.864 495 T HN 0.543 nan 8.240 nan 0.000 0.455 496 F N 0.350 120.595 119.950 0.491 0.000 2.748 496 F HA 0.273 4.800 4.527 0.000 0.000 0.299 496 F C 1.831 177.924 175.800 0.488 0.000 1.154 496 F CA -0.623 57.664 58.000 0.478 0.000 1.446 496 F CB -0.845 38.430 39.000 0.459 0.000 1.112 496 F HN 0.114 nan 8.300 nan 0.000 0.584 497 F N 0.586 120.861 119.950 0.542 0.000 2.075 497 F HA -0.232 4.296 4.527 0.001 0.000 0.297 497 F C 2.315 178.067 175.800 -0.079 0.000 1.113 497 F CA 1.423 59.511 58.000 0.146 0.000 1.218 497 F CB -0.812 38.323 39.000 0.224 0.000 0.984 497 F HN 0.021 nan 8.300 nan 0.000 0.472 498 F N 1.092 120.951 119.950 -0.153 0.000 2.171 498 F HA -0.156 4.371 4.527 0.000 0.000 0.300 498 F C 2.299 177.954 175.800 -0.241 0.000 1.090 498 F CA 2.196 60.005 58.000 -0.317 0.000 1.293 498 F CB -0.870 38.122 39.000 -0.014 0.000 1.013 498 F HN -0.022 nan 8.300 nan 0.000 0.486 499 T N 0.029 114.611 114.554 0.045 0.000 2.674 499 T HA -0.241 4.109 4.350 0.001 0.000 0.265 499 T C 1.862 176.451 174.700 -0.186 0.000 1.039 499 T CA 1.801 63.895 62.100 -0.009 0.000 1.150 499 T CB -0.338 68.624 68.868 0.156 0.000 0.864 499 T HN 0.032 nan 8.240 nan 0.000 0.427 500 K N 0.910 121.208 120.400 -0.169 0.000 2.147 500 K HA 0.029 4.350 4.320 0.001 0.000 0.205 500 K C 2.013 178.365 176.600 -0.412 0.000 1.049 500 K CA 0.651 56.805 56.287 -0.220 0.000 0.936 500 K CB -0.648 31.763 32.500 -0.149 0.000 0.722 500 K HN 0.222 nan 8.250 nan 0.000 0.446 501 L N 0.751 121.573 121.223 -0.668 0.000 2.056 501 L HA -0.091 4.250 4.340 0.001 0.000 0.207 501 L C 2.020 178.576 176.870 -0.524 0.000 1.078 501 L CA 1.821 56.242 54.840 -0.698 0.000 0.749 501 L CB -0.459 40.978 42.059 -1.037 0.000 0.901 501 L HN 0.075 nan 8.230 nan 0.000 0.433 502 K N -0.796 119.234 120.400 -0.616 0.000 1.973 502 K HA -0.150 4.171 4.320 0.001 0.000 0.210 502 K C 2.082 178.522 176.600 -0.267 0.000 1.045 502 K CA 2.067 58.073 56.287 -0.469 0.000 0.937 502 K CB -0.399 31.771 32.500 -0.550 0.000 0.721 502 K HN 0.627 nan 8.250 nan 0.000 0.438 503 T N -1.128 113.295 114.554 -0.219 0.000 2.708 503 T HA -0.098 4.253 4.350 0.001 0.000 0.266 503 T C 1.854 176.484 174.700 -0.117 0.000 1.037 503 T CA 1.414 63.436 62.100 -0.131 0.000 1.146 503 T CB -0.214 68.602 68.868 -0.087 0.000 0.865 503 T HN 0.209 nan 8.240 nan 0.000 0.435 504 A N 0.837 123.572 122.820 -0.141 0.000 2.348 504 A HA 0.668 4.988 4.320 0.001 0.000 0.224 504 A C 1.307 178.821 177.584 -0.117 0.000 1.227 504 A CA 0.417 52.388 52.037 -0.111 0.000 0.885 504 A CB -0.608 18.338 19.000 -0.090 0.000 0.933 504 A HN 1.497 nan 8.150 nan 0.000 0.506 505 G N -1.735 106.976 108.800 -0.149 0.000 2.781 505 G HA2 -0.270 3.691 3.960 0.001 0.000 0.683 505 G HA3 -0.270 3.691 3.960 0.001 0.000 0.683 505 G C 0.261 175.104 174.900 -0.095 0.000 1.390 505 G CA 0.073 45.113 45.100 -0.099 0.000 0.850 505 G HN 0.981 nan 8.290 nan 0.000 0.557 506 Y N 0.684 120.915 120.300 -0.115 0.000 2.181 506 Y HA -0.268 4.283 4.550 0.001 0.000 0.284 506 Y C 3.024 178.890 175.900 -0.057 0.000 1.179 506 Y CA 3.093 61.155 58.100 -0.064 0.000 1.179 506 Y CB -0.019 38.433 38.460 -0.014 0.000 0.973 506 Y HN 0.571 nan 8.280 nan 0.000 0.519 507 Q N -0.241 119.491 119.800 -0.113 0.000 2.181 507 Q HA -0.138 4.203 4.340 0.001 0.000 0.205 507 Q C 2.355 178.242 176.000 -0.189 0.000 0.980 507 Q CA 1.412 57.129 55.803 -0.142 0.000 0.862 507 Q CB -0.747 27.980 28.738 -0.018 0.000 0.905 507 Q HN 0.634 nan 8.270 nan 0.000 0.429 508 A N 0.680 123.380 122.820 -0.200 0.000 2.238 508 A HA 0.085 4.405 4.320 0.001 0.000 0.208 508 A C 1.797 179.186 177.584 -0.324 0.000 1.177 508 A CA 0.871 52.809 52.037 -0.165 0.000 0.804 508 A CB 0.056 18.979 19.000 -0.129 0.000 0.823 508 A HN 0.245 nan 8.150 nan 0.000 0.482 509 V N -3.765 115.829 119.914 -0.534 0.000 3.398 509 V HA 0.173 4.294 4.120 0.001 0.000 0.298 509 V C 1.656 177.491 176.094 -0.432 0.000 1.496 509 V CA 0.686 62.464 62.300 -0.870 0.000 1.044 509 V CB -0.410 30.855 31.823 -0.929 0.000 0.880 509 V HN 0.435 nan 8.190 nan 0.000 0.443 510 K N 2.113 122.227 120.400 -0.477 0.000 2.089 510 K HA -0.294 4.026 4.320 0.001 0.000 0.210 510 K C 2.224 178.832 176.600 0.013 0.000 1.048 510 K CA 2.422 58.467 56.287 -0.403 0.000 0.926 510 K CB -0.298 31.944 32.500 -0.429 0.000 0.714 510 K HN 0.566 nan 8.250 nan 0.000 0.448 511 R N -0.239 120.342 120.500 0.135 0.000 2.081 511 R HA -0.136 4.204 4.340 0.001 0.000 0.235 511 R C 1.700 178.251 176.300 0.417 0.000 1.131 511 R CA 1.807 58.078 56.100 0.285 0.000 0.960 511 R CB -0.340 30.163 30.300 0.338 0.000 0.856 511 R HN 0.333 nan 8.270 nan 0.000 0.436 512 W N 0.645 122.033 121.300 0.147 0.000 2.538 512 W HA -0.018 4.642 4.660 0.000 0.000 0.254 512 W C 1.510 178.124 176.519 0.158 0.000 1.249 512 W CA 1.365 58.819 57.345 0.181 0.000 1.253 512 W CB -0.732 28.901 29.460 0.288 0.000 1.130 512 W HN 0.236 nan 8.180 nan 0.000 0.618 513 T N -2.243 112.529 114.554 0.364 0.000 3.085 513 T HA 0.132 4.482 4.350 0.001 0.000 0.264 513 T C 0.661 175.445 174.700 0.139 0.000 1.019 513 T CA -0.567 61.660 62.100 0.212 0.000 0.910 513 T CB -0.112 68.892 68.868 0.227 0.000 1.059 513 T HN 0.132 nan 8.240 nan 0.000 0.542 514 K N 1.783 122.272 120.400 0.149 0.000 2.469 514 K HA 0.134 4.455 4.320 0.001 0.000 0.274 514 K C 0.443 177.088 176.600 0.076 0.000 0.983 514 K CA -0.238 56.111 56.287 0.103 0.000 0.974 514 K CB 0.408 32.967 32.500 0.098 0.000 0.913 514 K HN -0.140 nan 8.250 nan 0.000 0.493 515 K N -0.600 119.831 120.400 0.052 0.000 3.612 515 K HA -0.134 4.187 4.320 0.001 0.000 0.274 515 K C -0.788 175.819 176.600 0.011 0.000 1.123 515 K CA 1.374 57.680 56.287 0.033 0.000 1.059 515 K CB -1.675 30.845 32.500 0.034 0.000 1.330 515 K HN 0.514 nan 8.250 nan 0.000 0.477 516 V N 2.214 122.125 119.914 -0.005 0.000 2.407 516 V HA 0.222 4.343 4.120 0.001 0.000 0.291 516 V C -0.396 175.656 176.094 -0.070 0.000 1.018 516 V CA -0.972 61.278 62.300 -0.083 0.000 0.842 516 V CB 1.801 33.480 31.823 -0.240 0.000 0.996 516 V HN 0.086 nan 8.190 nan 0.000 0.426 517 D N 3.580 123.952 120.400 -0.046 0.000 2.339 517 D HA 0.153 4.793 4.640 0.001 0.000 0.241 517 D C 0.575 176.825 176.300 -0.083 0.000 1.183 517 D CA 0.149 54.154 54.000 0.008 0.000 0.859 517 D CB 1.886 42.717 40.800 0.051 0.000 1.067 517 D HN 0.266 nan 8.370 nan 0.000 0.484 518 V N 4.545 124.364 119.914 -0.157 0.000 3.129 518 V HA -0.009 4.112 4.120 0.001 0.000 0.259 518 V C 1.171 177.063 176.094 -0.337 0.000 1.116 518 V CA 1.091 63.195 62.300 -0.327 0.000 1.127 518 V CB -0.579 31.034 31.823 -0.350 0.000 0.742 518 V HN 0.530 nan 8.190 nan 0.000 0.474 519 F N 0.749 120.615 119.950 -0.141 0.000 2.743 519 F HA 0.094 4.621 4.527 0.001 0.000 0.297 519 F C 2.274 177.819 175.800 -0.424 0.000 1.131 519 F CA 0.846 58.592 58.000 -0.424 0.000 1.426 519 F CB -0.272 38.585 39.000 -0.238 0.000 1.116 519 F HN 0.316 nan 8.300 nan 0.000 0.583 520 S N -0.098 115.565 115.700 -0.062 0.000 2.660 520 S HA 0.309 4.779 4.470 0.001 0.000 0.227 520 S C 0.140 174.719 174.600 -0.035 0.000 0.948 520 S CA -0.050 58.125 58.200 -0.042 0.000 0.948 520 S CB -1.229 61.968 63.200 -0.004 0.000 0.779 520 S HN 0.056 nan 8.310 nan 0.000 0.487 521 V N -2.946 116.944 119.914 -0.041 0.000 3.001 521 V HA 0.563 4.683 4.120 0.001 0.000 0.314 521 V C 0.138 176.351 176.094 0.199 0.000 1.099 521 V CA -0.889 61.453 62.300 0.070 0.000 0.989 521 V CB 1.604 33.484 31.823 0.095 0.000 1.040 521 V HN 0.019 nan 8.190 nan 0.000 0.434 522 D N 1.028 121.562 120.400 0.224 0.000 2.123 522 D HA 0.190 4.830 4.640 0.001 0.000 0.200 522 D C 0.444 176.990 176.300 0.410 0.000 0.976 522 D CA 1.901 56.089 54.000 0.314 0.000 0.831 522 D CB 0.422 41.330 40.800 0.180 0.000 0.974 522 D HN 0.548 nan 8.370 nan 0.000 0.469 523 I N 1.024 121.761 120.570 0.278 0.000 2.545 523 I HA 0.231 4.401 4.170 0.001 0.000 0.292 523 I C -0.825 175.404 176.117 0.187 0.000 1.040 523 I CA -0.597 60.819 61.300 0.194 0.000 1.068 523 I CB 2.639 40.709 38.000 0.116 0.000 1.251 523 I HN -0.295 nan 8.210 nan 0.000 0.424 524 L N 6.851 128.174 121.223 0.167 0.000 2.305 524 L HA 0.540 4.880 4.340 0.001 0.000 0.284 524 L C -0.730 176.246 176.870 0.176 0.000 1.013 524 L CA -0.624 54.335 54.840 0.199 0.000 0.819 524 L CB 1.252 43.479 42.059 0.281 0.000 1.227 524 L HN 0.364 nan 8.230 nan 0.000 0.417 525 L N 4.454 125.756 121.223 0.132 0.000 2.276 525 L HA 0.484 4.825 4.340 0.001 0.000 0.286 525 L C -0.396 176.602 176.870 0.213 0.000 1.061 525 L CA -0.665 54.246 54.840 0.117 0.000 0.807 525 L CB 1.725 43.794 42.059 0.016 0.000 1.177 525 L HN 0.310 nan 8.230 nan 0.000 0.429 526 V N 4.524 124.563 119.914 0.208 0.000 2.357 526 V HA 0.284 4.404 4.120 0.001 0.000 0.281 526 V C -2.306 173.900 176.094 0.187 0.000 1.015 526 V CA -1.648 60.800 62.300 0.246 0.000 0.827 526 V CB 1.451 33.416 31.823 0.238 0.000 1.018 526 V HN 0.582 nan 8.190 nan 0.000 0.432 527 P HA 0.300 nan 4.420 nan 0.000 0.276 527 P C -0.551 176.935 177.300 0.311 0.000 1.253 527 P CA 0.094 63.328 63.100 0.223 0.000 0.766 527 P CB 0.488 32.287 31.700 0.164 0.000 0.845 528 I N 3.760 124.468 120.570 0.230 0.000 2.339 528 I HA 0.262 4.432 4.170 0.001 0.000 0.290 528 I C 0.220 176.427 176.117 0.150 0.000 0.994 528 I CA -0.593 60.743 61.300 0.059 0.000 1.191 528 I CB 1.030 38.888 38.000 -0.238 0.000 1.343 528 I HN 0.398 nan 8.210 nan 0.000 0.458 529 H N 7.436 126.448 119.070 -0.097 0.000 2.488 529 H HA 0.587 5.144 4.556 0.001 0.000 0.322 529 H C -1.133 174.059 175.328 -0.227 0.000 1.078 529 H CA -0.647 55.067 56.048 -0.556 0.000 1.260 529 H CB 1.374 30.701 29.762 -0.726 0.000 1.425 529 H HN 0.461 nan 8.280 nan 0.000 0.471 530 L N 5.722 126.848 121.223 -0.162 0.000 2.454 530 L HA 0.328 4.668 4.340 0.001 0.000 0.258 530 L C 1.176 177.967 176.870 -0.131 0.000 1.025 530 L CA -0.141 54.658 54.840 -0.068 0.000 0.901 530 L CB 1.202 43.315 42.059 0.090 0.000 1.210 530 L HN 0.980 nan 8.230 nan 0.000 0.457 531 G N 1.994 110.648 108.800 -0.243 0.000 2.646 531 G HA2 -0.393 3.567 3.960 0.001 0.000 0.324 531 G HA3 -0.393 3.567 3.960 0.001 0.000 0.324 531 G C 0.907 175.594 174.900 -0.354 0.000 1.195 531 G CA 1.020 45.973 45.100 -0.244 0.000 0.976 531 G HN 0.718 nan 8.290 nan 0.000 0.546 532 V N -1.366 118.482 119.914 -0.111 0.000 3.235 532 V HA 0.413 4.534 4.120 0.001 0.000 0.259 532 V C 1.298 177.520 176.094 0.213 0.000 1.133 532 V CA 1.924 64.245 62.300 0.035 0.000 1.128 532 V CB -0.383 31.489 31.823 0.082 0.000 0.757 532 V HN 0.962 nan 8.190 nan 0.000 0.469 533 H N -0.641 118.441 119.070 0.019 0.000 2.505 533 H HA 0.533 5.090 4.556 0.000 0.000 0.355 533 H C -1.424 173.885 175.328 -0.032 0.000 1.179 533 H CA -1.316 54.790 56.048 0.096 0.000 1.343 533 H CB 0.969 30.789 29.762 0.097 0.000 1.501 533 H HN 0.433 nan 8.280 nan 0.000 0.569 534 W N 2.797 123.815 121.300 -0.469 0.000 2.702 534 W HA 0.536 5.197 4.660 0.001 0.000 0.331 534 W C -0.767 175.479 176.519 -0.454 0.000 1.049 534 W CA -0.322 56.844 57.345 -0.299 0.000 1.230 534 W CB 1.474 30.826 29.460 -0.179 0.000 1.408 534 W HN 0.513 nan 8.180 nan 0.000 0.492 535 C N 1.844 121.190 119.300 0.076 0.000 3.256 535 C HA 0.829 5.289 4.460 0.001 0.000 0.361 535 C C -1.039 173.964 174.990 0.021 0.000 1.665 535 C CA -0.742 58.254 59.018 -0.036 0.000 1.445 535 C CB 1.562 29.197 27.740 -0.175 0.000 2.144 535 C HN 0.547 nan 8.230 nan 0.000 0.448 536 L N 0.985 122.143 121.223 -0.109 0.000 2.565 536 L HA 0.757 5.097 4.340 0.001 0.000 0.261 536 L C -0.715 176.179 176.870 0.040 0.000 0.932 536 L CA 0.037 54.895 54.840 0.029 0.000 0.878 536 L CB 1.326 43.456 42.059 0.118 0.000 1.333 536 L HN 0.936 nan 8.230 nan 0.000 0.409 537 A N 3.941 126.832 122.820 0.118 0.000 2.356 537 A HA 0.936 5.256 4.320 0.001 0.000 0.323 537 A C -1.476 176.239 177.584 0.219 0.000 1.119 537 A CA -0.591 51.571 52.037 0.208 0.000 0.790 537 A CB 1.925 21.047 19.000 0.203 0.000 1.273 537 A HN 0.615 nan 8.150 nan 0.000 0.452 538 V N 1.804 121.869 119.914 0.252 0.000 2.577 538 V HA 0.411 4.531 4.120 0.001 0.000 0.303 538 V C -0.580 175.617 176.094 0.171 0.000 1.042 538 V CA -0.576 61.852 62.300 0.212 0.000 0.872 538 V CB 1.642 33.614 31.823 0.248 0.000 0.998 538 V HN 0.665 nan 8.190 nan 0.000 0.423 539 V N 3.715 123.699 119.914 0.117 0.000 2.394 539 V HA 0.455 4.576 4.120 0.001 0.000 0.282 539 V C -0.314 175.763 176.094 -0.029 0.000 1.031 539 V CA -0.269 62.054 62.300 0.038 0.000 0.881 539 V CB 1.635 33.410 31.823 -0.080 0.000 0.982 539 V HN 0.921 nan 8.190 nan 0.000 0.451 540 D N 3.631 124.026 120.400 -0.009 0.000 2.471 540 D HA 0.317 4.957 4.640 0.001 0.000 0.245 540 D C 0.326 176.607 176.300 -0.031 0.000 1.116 540 D CA -0.408 53.600 54.000 0.013 0.000 0.853 540 D CB 1.455 42.292 40.800 0.062 0.000 1.123 540 D HN 0.285 nan 8.370 nan 0.000 0.540 541 F N 2.608 122.687 119.950 0.215 0.000 2.146 541 F HA -0.007 4.521 4.527 0.001 0.000 0.298 541 F C 2.472 178.296 175.800 0.040 0.000 1.096 541 F CA 0.738 58.887 58.000 0.248 0.000 1.275 541 F CB -0.066 39.143 39.000 0.349 0.000 1.008 541 F HN 0.282 nan 8.300 nan 0.000 0.480 542 R N 0.490 121.121 120.500 0.218 0.000 2.080 542 R HA -0.169 4.171 4.340 0.001 0.000 0.236 542 R C 2.035 178.327 176.300 -0.013 0.000 1.137 542 R CA 1.669 57.826 56.100 0.095 0.000 0.943 542 R CB -0.477 29.877 30.300 0.090 0.000 0.846 542 R HN 0.192 nan 8.270 nan 0.000 0.431 543 K N 0.598 120.976 120.400 -0.036 0.000 2.365 543 K HA -0.047 4.273 4.320 0.001 0.000 0.199 543 K C -0.040 176.415 176.600 -0.242 0.000 1.045 543 K CA 0.631 56.869 56.287 -0.082 0.000 0.962 543 K CB 0.172 32.664 32.500 -0.013 0.000 0.759 543 K HN 0.078 nan 8.250 nan 0.000 0.469 544 K N 0.537 120.639 120.400 -0.496 0.000 3.161 544 K HA -0.215 4.105 4.320 0.001 0.000 0.270 544 K C -1.100 174.855 176.600 -1.075 0.000 1.115 544 K CA 0.758 56.340 56.287 -1.176 0.000 0.789 544 K CB -2.161 29.860 32.500 -0.800 0.000 1.256 544 K HN 0.571 nan 8.250 nan 0.000 0.492 545 N N -0.909 117.441 118.700 -0.583 0.000 2.927 545 N HA 0.676 5.417 4.740 0.001 0.000 0.248 545 N C -1.198 174.403 175.510 0.152 0.000 1.443 545 N CA -1.175 51.839 53.050 -0.059 0.000 0.870 545 N CB 1.276 39.715 38.487 -0.081 0.000 1.444 545 N HN 0.026 nan 8.380 nan 0.000 0.519 546 I N 0.042 120.678 120.570 0.110 0.000 2.509 546 I HA 0.561 4.732 4.170 0.001 0.000 0.293 546 I C -0.760 175.393 176.117 0.060 0.000 1.020 546 I CA -0.594 60.775 61.300 0.115 0.000 1.088 546 I CB 2.261 40.331 38.000 0.117 0.000 1.267 546 I HN 0.597 nan 8.210 nan 0.000 0.430 547 T N 3.552 118.203 114.554 0.161 0.000 2.912 547 T HA 0.380 4.730 4.350 0.001 0.000 0.299 547 T C -1.340 173.448 174.700 0.146 0.000 1.052 547 T CA -0.668 61.536 62.100 0.173 0.000 0.996 547 T CB 1.603 70.584 68.868 0.189 0.000 1.070 547 T HN 0.365 nan 8.240 nan 0.000 0.465 548 Y N 2.322 122.548 120.300 -0.123 0.000 2.328 548 Y HA 0.584 5.134 4.550 0.000 0.000 0.336 548 Y C -1.631 174.104 175.900 -0.275 0.000 0.960 548 Y CA -1.195 56.853 58.100 -0.086 0.000 1.134 548 Y CB 0.903 39.346 38.460 -0.029 0.000 1.166 548 Y HN 0.663 nan 8.280 nan 0.000 0.464 549 Y N 4.629 124.700 120.300 -0.383 0.000 2.328 549 Y HA 0.384 4.934 4.550 0.000 0.000 0.337 549 Y C -0.584 175.098 175.900 -0.363 0.000 0.966 549 Y CA -0.896 56.987 58.100 -0.361 0.000 1.136 549 Y CB 1.425 39.620 38.460 -0.442 0.000 1.170 549 Y HN 0.553 nan 8.280 nan 0.000 0.470 550 D N 0.750 121.130 120.400 -0.032 0.000 2.757 550 D HA 0.218 4.859 4.640 0.001 0.000 0.249 550 D C 0.188 176.626 176.300 0.229 0.000 1.168 550 D CA -0.580 53.489 54.000 0.115 0.000 0.870 550 D CB 1.714 42.631 40.800 0.195 0.000 1.411 550 D HN 0.409 nan 8.370 nan 0.000 0.525 551 S N 2.474 118.335 115.700 0.269 0.000 2.575 551 S HA 0.064 4.534 4.470 0.001 0.000 0.215 551 S C 1.192 175.766 174.600 -0.044 0.000 0.966 551 S CA -0.170 58.077 58.200 0.079 0.000 0.911 551 S CB -0.233 62.785 63.200 -0.302 0.000 0.780 551 S HN 0.583 nan 8.310 nan 0.000 0.514 552 M N 0.930 120.576 119.600 0.076 0.000 2.404 552 M HA 0.374 4.854 4.480 0.001 0.000 0.271 552 M C 1.359 177.680 176.300 0.036 0.000 1.128 552 M CA 0.260 55.559 55.300 -0.002 0.000 0.982 552 M CB 0.255 32.800 32.600 -0.092 0.000 1.445 552 M HN 0.419 nan 8.290 nan 0.000 0.495 553 G N 1.185 110.035 108.800 0.084 0.000 2.187 553 G HA2 -0.231 3.729 3.960 0.001 0.000 0.261 553 G HA3 -0.231 3.729 3.960 0.001 0.000 0.261 553 G C 0.441 175.401 174.900 0.100 0.000 1.000 553 G CA 0.056 45.206 45.100 0.085 0.000 0.718 553 G HN 0.655 nan 8.290 nan 0.000 0.519 554 G N -0.699 108.178 108.800 0.129 0.000 2.716 554 G HA2 0.561 4.521 3.960 0.001 0.000 0.251 554 G HA3 0.561 4.521 3.960 0.001 0.000 0.251 554 G C 0.119 175.129 174.900 0.183 0.000 1.224 554 G CA -0.004 45.173 45.100 0.129 0.000 0.891 554 G HN 1.061 nan 8.290 nan 0.000 0.561 555 I N -0.506 120.122 120.570 0.096 0.000 2.545 555 I HA 0.399 4.569 4.170 0.001 0.000 0.292 555 I C -0.599 175.424 176.117 -0.157 0.000 1.040 555 I CA -0.955 60.350 61.300 0.008 0.000 1.068 555 I CB 2.483 40.481 38.000 -0.003 0.000 1.251 555 I HN 0.247 nan 8.210 nan 0.000 0.424 556 N N 3.351 121.781 118.700 -0.449 0.000 2.716 556 N HA 0.127 4.868 4.740 0.001 0.000 0.245 556 N C 0.307 175.553 175.510 -0.440 0.000 1.495 556 N CA -0.320 52.398 53.050 -0.553 0.000 0.759 556 N CB 0.516 38.492 38.487 -0.853 0.000 1.261 556 N HN 0.845 nan 8.380 nan 0.000 0.515 557 N N -0.292 118.280 118.700 -0.212 0.000 2.205 557 N HA -0.215 4.525 4.740 0.001 0.000 0.186 557 N C 1.231 176.689 175.510 -0.087 0.000 1.015 557 N CA 0.878 53.858 53.050 -0.117 0.000 0.862 557 N CB 0.160 38.611 38.487 -0.059 0.000 0.986 557 N HN 0.254 nan 8.380 nan 0.000 0.429 558 E N 0.854 121.005 120.200 -0.081 0.000 2.110 558 E HA -0.071 4.280 4.350 0.001 0.000 0.193 558 E C 2.048 178.661 176.600 0.022 0.000 0.988 558 E CA 1.242 57.627 56.400 -0.025 0.000 0.804 558 E CB -0.212 29.480 29.700 -0.013 0.000 0.745 558 E HN 0.546 nan 8.360 nan 0.000 0.458 559 A N -0.449 122.372 122.820 0.001 0.000 1.969 559 A HA -0.156 4.164 4.320 0.001 0.000 0.218 559 A C 2.319 179.983 177.584 0.133 0.000 1.169 559 A CA 1.203 53.326 52.037 0.143 0.000 0.635 559 A CB -0.678 18.293 19.000 -0.049 0.000 0.810 559 A HN 0.471 nan 8.150 nan 0.000 0.445 560 C N -0.784 118.535 119.300 0.032 0.000 2.468 560 C HA 0.032 4.492 4.460 0.001 0.000 0.277 560 C C 2.797 177.814 174.990 0.044 0.000 1.400 560 C CA 0.766 59.812 59.018 0.046 0.000 1.770 560 C CB -1.164 26.576 27.740 -0.000 0.000 1.905 560 C HN 0.610 nan 8.230 nan 0.000 0.519 561 R N 0.269 120.788 120.500 0.031 0.000 2.112 561 R HA 0.144 4.484 4.340 0.001 0.000 0.216 561 R C 1.930 178.249 176.300 0.032 0.000 1.080 561 R CA 0.850 56.963 56.100 0.020 0.000 0.996 561 R CB -0.298 30.005 30.300 0.005 0.000 0.902 561 R HN 0.436 nan 8.270 nan 0.000 0.449 562 I N 1.409 122.010 120.570 0.052 0.000 2.264 562 I HA -0.288 3.882 4.170 0.001 0.000 0.248 562 I C 2.147 178.311 176.117 0.078 0.000 1.111 562 I CA 1.472 62.795 61.300 0.038 0.000 1.382 562 I CB -0.117 37.896 38.000 0.023 0.000 1.060 562 I HN 0.133 nan 8.210 nan 0.000 0.418 563 L N -0.651 120.647 121.223 0.125 0.000 2.179 563 L HA -0.145 4.196 4.340 0.001 0.000 0.208 563 L C 2.427 179.357 176.870 0.101 0.000 1.096 563 L CA 0.565 55.497 54.840 0.154 0.000 0.779 563 L CB -0.342 41.813 42.059 0.159 0.000 0.922 563 L HN 0.251 nan 8.230 nan 0.000 0.443 564 L N -0.006 121.239 121.223 0.036 0.000 2.093 564 L HA -0.219 4.122 4.340 0.001 0.000 0.208 564 L C 2.572 179.419 176.870 -0.039 0.000 1.085 564 L CA 1.551 56.370 54.840 -0.034 0.000 0.755 564 L CB -0.311 41.737 42.059 -0.018 0.000 0.904 564 L HN 0.201 nan 8.230 nan 0.000 0.435 565 Q N -1.454 118.343 119.800 -0.005 0.000 2.084 565 Q HA -0.287 4.053 4.340 0.001 0.000 0.202 565 Q C 2.134 178.107 176.000 -0.044 0.000 0.978 565 Q CA 2.145 57.931 55.803 -0.029 0.000 0.844 565 Q CB -0.678 28.049 28.738 -0.019 0.000 0.898 565 Q HN 0.647 nan 8.270 nan 0.000 0.426 566 Y N 0.114 120.366 120.300 -0.080 0.000 2.128 566 Y HA -0.213 4.338 4.550 0.001 0.000 0.284 566 Y C 1.633 177.483 175.900 -0.083 0.000 1.154 566 Y CA 1.912 59.984 58.100 -0.046 0.000 1.149 566 Y CB -0.268 38.214 38.460 0.037 0.000 0.976 566 Y HN 0.164 nan 8.280 nan 0.000 0.505 567 L N 0.132 121.233 121.223 -0.204 0.000 2.046 567 L HA -0.243 4.097 4.340 0.001 0.000 0.208 567 L C 2.584 179.256 176.870 -0.330 0.000 1.077 567 L CA 1.647 56.257 54.840 -0.383 0.000 0.747 567 L CB -0.583 41.160 42.059 -0.527 0.000 0.896 567 L HN 0.146 nan 8.230 nan 0.000 0.432 568 K N 0.032 120.294 120.400 -0.229 0.000 2.009 568 K HA -0.247 4.073 4.320 0.001 0.000 0.210 568 K C 2.084 178.559 176.600 -0.208 0.000 1.049 568 K CA 1.850 58.070 56.287 -0.113 0.000 0.929 568 K CB -0.211 32.250 32.500 -0.066 0.000 0.714 568 K HN 0.429 nan 8.250 nan 0.000 0.440 569 Q N 0.030 119.605 119.800 -0.376 0.000 2.369 569 Q HA -0.158 4.183 4.340 0.001 0.000 0.206 569 Q C 1.722 177.291 176.000 -0.718 0.000 0.963 569 Q CA 1.011 56.430 55.803 -0.639 0.000 0.894 569 Q CB 0.132 28.254 28.738 -1.026 0.000 0.965 569 Q HN 0.283 nan 8.270 nan 0.000 0.475 570 E N 0.143 120.032 120.200 -0.518 0.000 2.190 570 E HA -0.052 4.298 4.350 0.001 0.000 0.191 570 E C 1.912 178.557 176.600 0.075 0.000 0.978 570 E CA 0.792 57.066 56.400 -0.209 0.000 0.839 570 E CB -0.082 29.366 29.700 -0.420 0.000 0.787 570 E HN 0.101 nan 8.360 nan 0.000 0.473 571 S N -0.426 115.319 115.700 0.076 0.000 2.370 571 S HA -0.125 4.346 4.470 0.001 0.000 0.226 571 S C 1.765 176.318 174.600 -0.080 0.000 1.033 571 S CA 1.377 59.530 58.200 -0.080 0.000 1.011 571 S CB -0.302 62.858 63.200 -0.067 0.000 0.852 571 S HN 0.344 nan 8.310 nan 0.000 0.457 572 I N 0.996 121.518 120.570 -0.080 0.000 2.110 572 I HA -0.135 4.035 4.170 0.001 0.000 0.236 572 I C 2.355 178.456 176.117 -0.027 0.000 1.068 572 I CA 1.674 62.934 61.300 -0.067 0.000 1.333 572 I CB -0.616 37.328 38.000 -0.094 0.000 1.054 572 I HN 0.256 nan 8.210 nan 0.000 0.402 573 D N 0.683 121.076 120.400 -0.011 0.000 2.133 573 D HA -0.208 4.432 4.640 0.001 0.000 0.192 573 D C 2.102 178.453 176.300 0.084 0.000 1.001 573 D CA 1.633 55.681 54.000 0.080 0.000 0.844 573 D CB 0.212 41.144 40.800 0.220 0.000 0.944 573 D HN 0.125 nan 8.370 nan 0.000 0.447 574 K N -0.071 120.384 120.400 0.091 0.000 2.157 574 K HA 0.114 4.435 4.320 0.001 0.000 0.207 574 K C 2.072 178.695 176.600 0.037 0.000 1.030 574 K CA 0.418 56.761 56.287 0.094 0.000 0.965 574 K CB -0.440 32.159 32.500 0.165 0.000 0.877 574 K HN 0.064 nan 8.250 nan 0.000 0.460 575 K N 0.994 121.385 120.400 -0.016 0.000 2.439 575 K HA 0.059 4.379 4.320 0.001 0.000 0.197 575 K C 0.164 176.727 176.600 -0.061 0.000 1.041 575 K CA 0.149 56.387 56.287 -0.081 0.000 0.970 575 K CB 0.111 32.472 32.500 -0.232 0.000 0.773 575 K HN 0.173 nan 8.250 nan 0.000 0.479 576 R N -0.087 120.389 120.500 -0.040 0.000 3.989 576 R HA -0.180 4.160 4.340 0.001 0.000 0.377 576 R C -0.860 175.414 176.300 -0.044 0.000 1.158 576 R CA 1.226 57.307 56.100 -0.031 0.000 1.035 576 R CB -1.297 28.992 30.300 -0.019 0.000 1.557 576 R HN 0.154 nan 8.270 nan 0.000 0.551 577 K N 0.462 120.823 120.400 -0.065 0.000 2.375 577 K HA 0.350 4.670 4.320 0.001 0.000 0.249 577 K C -0.532 176.034 176.600 -0.056 0.000 0.942 577 K CA -0.914 55.335 56.287 -0.063 0.000 0.806 577 K CB 2.173 34.626 32.500 -0.079 0.000 1.227 577 K HN 0.039 nan 8.250 nan 0.000 0.430 578 E N 1.592 121.767 120.200 -0.040 0.000 2.398 578 E HA 0.065 4.415 4.350 0.001 0.000 0.263 578 E C -1.213 175.391 176.600 0.008 0.000 1.046 578 E CA -0.339 56.051 56.400 -0.017 0.000 0.908 578 E CB 0.505 30.190 29.700 -0.025 0.000 0.963 578 E HN 0.366 nan 8.360 nan 0.000 0.431 579 F N 3.238 123.116 119.950 -0.119 0.000 2.399 579 F HA 0.174 4.701 4.527 0.001 0.000 0.334 579 F C 0.068 175.813 175.800 -0.091 0.000 1.097 579 F CA -0.601 57.329 58.000 -0.117 0.000 1.076 579 F CB 1.130 40.066 39.000 -0.106 0.000 1.162 579 F HN 0.339 nan 8.300 nan 0.000 0.495 580 D N 3.418 123.375 120.400 -0.738 0.000 2.339 580 D HA 0.057 4.698 4.640 0.001 0.000 0.241 580 D C 0.796 176.870 176.300 -0.376 0.000 1.183 580 D CA 0.220 53.966 54.000 -0.423 0.000 0.859 580 D CB 1.336 41.952 40.800 -0.307 0.000 1.067 580 D HN 0.754 nan 8.370 nan 0.000 0.484 581 T N 0.284 114.768 114.554 -0.116 0.000 3.107 581 T HA 0.056 4.406 4.350 0.001 0.000 0.249 581 T C 0.808 175.632 174.700 0.207 0.000 1.096 581 T CA -0.366 61.719 62.100 -0.026 0.000 1.012 581 T CB -0.035 68.838 68.868 0.008 0.000 0.977 581 T HN 0.273 nan 8.240 nan 0.000 0.527 582 N N 0.519 119.325 118.700 0.177 0.000 2.513 582 N HA 0.381 5.122 4.740 0.001 0.000 0.268 582 N C 1.274 176.930 175.510 0.244 0.000 1.180 582 N CA 0.725 53.878 53.050 0.171 0.000 0.948 582 N CB 0.296 38.831 38.487 0.081 0.000 1.083 582 N HN 0.422 nan 8.380 nan 0.000 0.455 583 G N 2.090 110.980 108.800 0.150 0.000 2.284 583 G HA2 -0.268 3.692 3.960 0.001 0.000 0.247 583 G HA3 -0.268 3.692 3.960 0.001 0.000 0.247 583 G C -0.422 174.497 174.900 0.031 0.000 1.012 583 G CA -0.102 45.034 45.100 0.060 0.000 0.618 583 G HN 0.595 nan 8.290 nan 0.000 0.521 584 W N 2.458 123.770 121.300 0.021 0.000 2.251 584 W HA 0.631 5.291 4.660 0.000 0.000 0.329 584 W C 0.831 177.324 176.519 -0.043 0.000 1.234 584 W CA 0.316 57.669 57.345 0.014 0.000 1.228 584 W CB 0.654 30.151 29.460 0.062 0.000 1.135 584 W HN 0.521 nan 8.180 nan 0.000 0.576 585 Q N 2.060 121.909 119.800 0.081 0.000 2.456 585 Q HA 0.794 5.134 4.340 0.001 0.000 0.284 585 Q C -1.617 174.125 176.000 -0.429 0.000 1.061 585 Q CA -1.140 54.573 55.803 -0.149 0.000 0.799 585 Q CB 1.919 30.554 28.738 -0.172 0.000 1.445 585 Q HN 0.563 nan 8.270 nan 0.000 0.411 586 L N 1.153 122.053 121.223 -0.539 0.000 2.386 586 L HA 0.803 5.144 4.340 0.001 0.000 0.271 586 L C -1.294 175.211 176.870 -0.608 0.000 0.993 586 L CA -0.959 53.571 54.840 -0.517 0.000 0.819 586 L CB 1.199 43.155 42.059 -0.172 0.000 1.294 586 L HN 0.677 nan 8.230 nan 0.000 0.414 587 F N -1.099 118.862 119.950 0.018 0.000 2.635 587 F HA 0.548 5.076 4.527 0.000 0.000 0.314 587 F C -0.183 175.603 175.800 -0.024 0.000 1.119 587 F CA -1.237 56.755 58.000 -0.013 0.000 1.000 587 F CB 0.790 39.775 39.000 -0.025 0.000 1.278 587 F HN 0.298 nan 8.300 nan 0.000 0.446 588 S N 1.878 117.691 115.700 0.188 0.000 2.585 588 S HA 0.290 4.761 4.470 0.001 0.000 0.273 588 S C -0.073 174.565 174.600 0.063 0.000 1.339 588 S CA -0.824 57.474 58.200 0.164 0.000 1.028 588 S CB 0.500 63.770 63.200 0.117 0.000 0.906 588 S HN 0.353 nan 8.310 nan 0.000 0.528 589 K N 2.728 123.100 120.400 -0.048 0.000 2.312 589 K HA 0.201 4.522 4.320 0.001 0.000 0.287 589 K C 0.215 176.780 176.600 -0.060 0.000 1.062 589 K CA -0.107 56.088 56.287 -0.155 0.000 0.934 589 K CB 0.499 32.807 32.500 -0.320 0.000 1.027 589 K HN 0.507 nan 8.250 nan 0.000 0.478 590 K N 0.834 121.194 120.400 -0.066 0.000 2.518 590 K HA -0.006 4.315 4.320 0.001 0.000 0.276 590 K C 0.393 176.980 176.600 -0.022 0.000 0.974 590 K CA 0.315 56.581 56.287 -0.035 0.000 0.986 590 K CB 0.301 32.771 32.500 -0.050 0.000 0.901 590 K HN 0.385 nan 8.250 nan 0.000 0.497 591 S N 2.652 118.352 115.700 0.001 0.000 3.613 591 S HA -0.050 4.421 4.470 0.001 0.000 0.220 591 S C 0.122 174.729 174.600 0.012 0.000 1.261 591 S CA 0.462 58.671 58.200 0.015 0.000 1.143 591 S CB -0.466 62.747 63.200 0.022 0.000 1.315 591 S HN 0.408 nan 8.310 nan 0.000 0.450 592 Q N 1.245 121.043 119.800 -0.003 0.000 2.769 592 Q HA 0.457 4.797 4.340 0.001 0.000 0.375 592 Q C -1.317 174.683 176.000 0.000 0.000 0.996 592 Q CA -0.135 55.667 55.803 -0.001 0.000 1.042 592 Q CB 0.368 29.095 28.738 -0.018 0.000 1.329 592 Q HN 0.330 nan 8.270 nan 0.000 0.427 593 I N 1.566 122.154 120.570 0.031 0.000 2.627 593 I HA 0.281 4.451 4.170 0.001 0.000 0.288 593 I C -2.460 173.753 176.117 0.160 0.000 1.202 593 I CA -2.258 59.076 61.300 0.056 0.000 1.050 593 I CB 2.050 40.044 38.000 -0.010 0.000 1.264 593 I HN 0.124 nan 8.210 nan 0.000 0.429 594 P HA -0.026 nan 4.420 nan 0.000 0.259 594 P C -1.053 176.485 177.300 0.397 0.000 1.163 594 P CA 0.117 63.399 63.100 0.302 0.000 0.760 594 P CB 0.374 32.254 31.700 0.300 0.000 0.762 595 Q N 1.774 121.699 119.800 0.209 0.000 2.227 595 Q HA 0.172 4.512 4.340 0.001 0.000 0.245 595 Q C 0.671 176.562 176.000 -0.182 0.000 0.926 595 Q CA -0.472 55.328 55.803 -0.005 0.000 0.895 595 Q CB 1.285 30.026 28.738 0.006 0.000 1.230 595 Q HN 0.535 nan 8.270 nan 0.000 0.450 596 Q N 1.074 120.515 119.800 -0.599 0.000 2.306 596 Q HA 0.547 4.887 4.340 0.001 0.000 0.241 596 Q C -0.453 175.469 176.000 -0.129 0.000 0.948 596 Q CA -0.217 55.276 55.803 -0.516 0.000 0.886 596 Q CB 0.877 29.203 28.738 -0.686 0.000 1.227 596 Q HN 0.536 nan 8.270 nan 0.000 0.457 597 M N 0.038 119.628 119.600 -0.017 0.000 2.761 597 M HA 0.557 5.037 4.480 0.001 0.000 0.305 597 M C -1.155 175.134 176.300 -0.018 0.000 1.235 597 M CA -1.171 54.119 55.300 -0.017 0.000 0.850 597 M CB 1.342 33.945 32.600 0.006 0.000 1.744 597 M HN 0.717 nan 8.290 nan 0.000 0.480 598 N N 0.412 119.089 118.700 -0.037 0.000 2.407 598 N HA -0.103 4.637 4.740 0.001 0.000 0.284 598 N C 0.567 175.993 175.510 -0.141 0.000 1.508 598 N CA 0.917 53.916 53.050 -0.085 0.000 0.779 598 N CB -0.964 37.468 38.487 -0.091 0.000 0.916 598 N HN 1.105 nan 8.380 nan 0.000 0.474 599 G N 0.861 109.574 108.800 -0.144 0.000 2.450 599 G HA2 -0.296 3.664 3.960 0.001 0.000 0.220 599 G HA3 -0.296 3.664 3.960 0.001 0.000 0.220 599 G C 1.423 175.948 174.900 -0.625 0.000 1.130 599 G CA 1.265 46.269 45.100 -0.160 0.000 0.760 599 G HN 0.769 nan 8.290 nan 0.000 0.557 600 S N 0.816 115.836 115.700 -1.134 0.000 2.419 600 S HA -0.107 4.363 4.470 0.001 0.000 0.235 600 S C 1.470 175.676 174.600 -0.657 0.000 1.019 600 S CA 1.473 58.735 58.200 -1.563 0.000 0.982 600 S CB -0.106 62.471 63.200 -1.038 0.000 0.789 600 S HN 0.330 nan 8.310 nan 0.000 0.490 601 D N 1.326 121.541 120.400 -0.309 0.000 2.340 601 D HA 0.094 4.734 4.640 0.001 0.000 0.220 601 D C 2.052 178.421 176.300 0.116 0.000 1.039 601 D CA 0.659 54.631 54.000 -0.047 0.000 0.866 601 D CB -0.305 40.567 40.800 0.120 0.000 0.913 601 D HN 0.700 nan 8.370 nan 0.000 0.523 602 C N -0.247 119.077 119.300 0.040 0.000 2.413 602 C HA -0.021 4.439 4.460 0.001 0.000 0.276 602 C C 2.753 177.807 174.990 0.107 0.000 1.248 602 C CA 0.907 60.000 59.018 0.125 0.000 1.742 602 C CB -1.271 26.572 27.740 0.172 0.000 2.017 602 C HN 0.278 nan 8.230 nan 0.000 0.481 603 G N 0.550 109.386 108.800 0.059 0.000 2.422 603 G HA2 -0.114 3.846 3.960 0.001 0.000 0.218 603 G HA3 -0.114 3.846 3.960 0.001 0.000 0.218 603 G C 1.626 176.346 174.900 -0.299 0.000 1.146 603 G CA 1.180 46.125 45.100 -0.258 0.000 0.769 603 G HN 0.492 nan 8.290 nan 0.000 0.547 604 M N -0.308 119.155 119.600 -0.227 0.000 2.159 604 M HA 0.080 4.561 4.480 0.001 0.000 0.263 604 M C 2.346 178.379 176.300 -0.445 0.000 1.063 604 M CA 0.865 55.948 55.300 -0.361 0.000 1.110 604 M CB -0.999 31.411 32.600 -0.317 0.000 1.374 604 M HN 0.243 nan 8.290 nan 0.000 0.411 605 F N 0.703 120.427 119.950 -0.377 0.000 2.069 605 F HA -0.215 4.312 4.527 0.000 0.000 0.298 605 F C 2.651 178.026 175.800 -0.708 0.000 1.113 605 F CA 1.814 59.474 58.000 -0.566 0.000 1.214 605 F CB -1.017 37.732 39.000 -0.420 0.000 0.978 605 F HN 0.187 nan 8.300 nan 0.000 0.474 606 A N -0.785 121.941 122.820 -0.157 0.000 1.903 606 A HA -0.283 4.037 4.320 0.001 0.000 0.219 606 A C 2.351 179.868 177.584 -0.112 0.000 1.191 606 A CA 2.149 54.163 52.037 -0.039 0.000 0.638 606 A CB -1.585 17.390 19.000 -0.042 0.000 0.823 606 A HN 0.528 nan 8.150 nan 0.000 0.451 607 C N -1.025 118.123 119.300 -0.253 0.000 2.453 607 C HA -0.023 4.438 4.460 0.001 0.000 0.277 607 C C 2.741 177.626 174.990 -0.175 0.000 1.262 607 C CA 1.289 60.176 59.018 -0.218 0.000 1.718 607 C CB -0.737 26.683 27.740 -0.533 0.000 2.031 607 C HN 0.501 nan 8.230 nan 0.000 0.480 608 K N 0.066 120.206 120.400 -0.434 0.000 2.103 608 K HA -0.000 4.320 4.320 0.001 0.000 0.204 608 K C 1.609 178.210 176.600 0.002 0.000 1.052 608 K CA 1.260 57.252 56.287 -0.491 0.000 0.945 608 K CB -0.801 30.923 32.500 -1.294 0.000 0.722 608 K HN 0.683 nan 8.250 nan 0.000 0.443 609 Y N 1.008 121.354 120.300 0.076 0.000 2.081 609 Y HA -0.317 4.233 4.550 0.001 0.000 0.280 609 Y C 2.418 178.246 175.900 -0.121 0.000 1.163 609 Y CA 0.832 58.931 58.100 -0.002 0.000 1.135 609 Y CB -0.251 38.116 38.460 -0.154 0.000 0.970 609 Y HN 0.090 nan 8.280 nan 0.000 0.498 610 A N 0.044 122.902 122.820 0.064 0.000 1.908 610 A HA -0.280 4.040 4.320 0.001 0.000 0.218 610 A C 1.828 179.414 177.584 0.004 0.000 1.181 610 A CA 2.031 54.065 52.037 -0.005 0.000 0.627 610 A CB -0.861 18.138 19.000 -0.002 0.000 0.818 610 A HN 0.498 nan 8.150 nan 0.000 0.445 611 D N -0.334 120.093 120.400 0.044 0.000 2.106 611 D HA -0.174 4.466 4.640 0.001 0.000 0.191 611 D C 1.938 178.263 176.300 0.041 0.000 0.997 611 D CA 1.851 55.872 54.000 0.034 0.000 0.834 611 D CB -0.609 40.223 40.800 0.053 0.000 0.956 611 D HN 0.415 nan 8.370 nan 0.000 0.448 612 C N -0.091 119.261 119.300 0.087 0.000 2.436 612 C HA -0.032 4.428 4.460 0.001 0.000 0.277 612 C C 2.935 177.950 174.990 0.042 0.000 1.241 612 C CA 0.279 59.354 59.018 0.095 0.000 1.721 612 C CB -1.134 26.698 27.740 0.153 0.000 2.043 612 C HN 0.413 nan 8.230 nan 0.000 0.472 613 I N 1.696 122.270 120.570 0.006 0.000 2.118 613 I HA -0.253 3.918 4.170 0.001 0.000 0.241 613 I C 2.739 178.862 176.117 0.010 0.000 1.070 613 I CA 2.328 63.623 61.300 -0.008 0.000 1.327 613 I CB -0.908 37.052 38.000 -0.066 0.000 1.034 613 I HN 0.504 nan 8.210 nan 0.000 0.405 614 T N -1.692 112.860 114.554 -0.003 0.000 2.897 614 T HA -0.204 4.146 4.350 0.001 0.000 0.271 614 T C 1.746 176.448 174.700 0.004 0.000 1.084 614 T CA 1.165 63.261 62.100 -0.006 0.000 1.123 614 T CB -0.250 68.592 68.868 -0.042 0.000 0.865 614 T HN 0.314 nan 8.240 nan 0.000 0.496 615 K N -0.008 120.399 120.400 0.011 0.000 2.367 615 K HA 0.042 4.363 4.320 0.001 0.000 0.194 615 K C 0.408 177.023 176.600 0.025 0.000 1.027 615 K CA 0.412 56.710 56.287 0.019 0.000 1.075 615 K CB 0.297 32.812 32.500 0.026 0.000 0.845 615 K HN 0.193 nan 8.250 nan 0.000 0.529 616 D N 0.049 120.467 120.400 0.029 0.000 2.705 616 D HA -0.193 4.447 4.640 0.001 0.000 0.187 616 D C -0.160 176.157 176.300 0.029 0.000 1.015 616 D CA 0.940 54.959 54.000 0.031 0.000 1.030 616 D CB -0.350 40.468 40.800 0.029 0.000 1.100 616 D HN 0.155 nan 8.370 nan 0.000 0.439 617 R N 0.993 121.512 120.500 0.031 0.000 2.640 617 R HA 0.205 4.545 4.340 0.001 0.000 0.270 617 R C -2.068 174.254 176.300 0.036 0.000 1.024 617 R CA -0.595 55.524 56.100 0.031 0.000 1.085 617 R CB -0.166 30.158 30.300 0.039 0.000 0.963 617 R HN 0.139 nan 8.270 nan 0.000 0.426 618 P HA 0.184 nan 4.420 nan 0.000 0.274 618 P C -0.053 177.262 177.300 0.025 0.000 1.237 618 P CA -0.338 62.775 63.100 0.022 0.000 0.793 618 P CB 0.473 32.178 31.700 0.008 0.000 0.977 619 I N 2.150 122.722 120.570 0.004 0.000 2.494 619 I HA -0.006 4.164 4.170 0.001 0.000 0.289 619 I C 0.770 176.823 176.117 -0.106 0.000 1.106 619 I CA 0.840 62.111 61.300 -0.048 0.000 1.369 619 I CB -0.471 37.477 38.000 -0.086 0.000 1.410 619 I HN 0.348 nan 8.210 nan 0.000 0.523 620 N N 6.401 125.079 118.700 -0.036 0.000 2.553 620 N HA 0.276 5.017 4.740 0.001 0.000 0.298 620 N C -1.036 174.613 175.510 0.232 0.000 1.596 620 N CA -0.376 52.709 53.050 0.058 0.000 0.910 620 N CB 0.431 38.958 38.487 0.067 0.000 1.336 620 N HN 0.464 nan 8.380 nan 0.000 0.497 621 F N -2.224 117.851 119.950 0.208 0.000 2.726 621 F HA 0.796 5.323 4.527 0.001 0.000 0.324 621 F C -0.168 175.787 175.800 0.258 0.000 1.140 621 F CA -0.929 57.156 58.000 0.142 0.000 0.964 621 F CB 0.634 39.715 39.000 0.135 0.000 1.399 621 F HN -0.158 nan 8.300 nan 0.000 0.491 622 T N -2.839 112.180 114.554 0.774 0.000 2.804 622 T HA 0.282 4.633 4.350 0.001 0.000 0.290 622 T C 0.443 175.413 174.700 0.449 0.000 1.099 622 T CA -0.243 62.180 62.100 0.538 0.000 1.011 622 T CB 1.531 70.603 68.868 0.339 0.000 1.291 622 T HN 0.818 nan 8.240 nan 0.000 0.523 623 Q N 0.408 120.441 119.800 0.388 0.000 2.133 623 Q HA -0.229 4.112 4.340 0.001 0.000 0.208 623 Q C 2.189 178.219 176.000 0.050 0.000 0.991 623 Q CA 2.286 58.260 55.803 0.284 0.000 0.867 623 Q CB -0.774 28.126 28.738 0.271 0.000 0.911 623 Q HN 0.724 nan 8.270 nan 0.000 0.417 624 Q N -1.251 118.516 119.800 -0.056 0.000 2.248 624 Q HA -0.210 4.131 4.340 0.001 0.000 0.208 624 Q C 1.612 177.369 176.000 -0.405 0.000 0.984 624 Q CA 1.418 57.071 55.803 -0.250 0.000 0.875 624 Q CB -0.166 28.359 28.738 -0.355 0.000 0.910 624 Q HN 0.683 nan 8.270 nan 0.000 0.433 625 H N -1.065 117.858 119.070 -0.244 0.000 2.551 625 H HA 0.082 4.638 4.556 0.000 0.000 0.266 625 H C 1.829 176.795 175.328 -0.604 0.000 0.977 625 H CA 0.386 56.084 56.048 -0.584 0.000 1.163 625 H CB 0.303 29.489 29.762 -0.960 0.000 1.381 625 H HN 0.270 nan 8.280 nan 0.000 0.581 626 M N 0.539 120.009 119.600 -0.217 0.000 2.117 626 M HA -0.050 4.431 4.480 0.001 0.000 0.262 626 M C -0.586 175.654 176.300 -0.100 0.000 1.065 626 M CA 1.002 56.228 55.300 -0.123 0.000 1.114 626 M CB -1.739 30.818 32.600 -0.071 0.000 1.361 626 M HN 0.144 nan 8.290 nan 0.000 0.408 627 P HA -0.212 nan 4.420 nan 0.000 0.213 627 P C 1.636 178.904 177.300 -0.052 0.000 1.170 627 P CA 1.347 64.406 63.100 -0.068 0.000 0.902 627 P CB -0.492 31.169 31.700 -0.066 0.000 0.789 628 Y N -0.445 119.728 120.300 -0.212 0.000 2.102 628 Y HA -0.285 4.266 4.550 0.001 0.000 0.280 628 Y C 2.046 177.863 175.900 -0.138 0.000 1.178 628 Y CA 1.635 59.603 58.100 -0.220 0.000 1.146 628 Y CB -1.280 36.960 38.460 -0.366 0.000 0.968 628 Y HN -0.179 nan 8.280 nan 0.000 0.504 629 F N 0.605 120.328 119.950 -0.378 0.000 2.216 629 F HA -0.137 4.391 4.527 0.000 0.000 0.300 629 F C 2.423 177.977 175.800 -0.411 0.000 1.085 629 F CA 1.539 59.222 58.000 -0.528 0.000 1.326 629 F CB -0.808 37.893 39.000 -0.498 0.000 1.027 629 F HN 0.090 nan 8.300 nan 0.000 0.497 630 R N 0.180 120.625 120.500 -0.091 0.000 2.057 630 R HA -0.080 4.260 4.340 0.001 0.000 0.229 630 R C 2.199 178.478 176.300 -0.034 0.000 1.136 630 R CA 1.116 57.172 56.100 -0.074 0.000 0.952 630 R CB -0.337 29.942 30.300 -0.035 0.000 0.848 630 R HN 0.167 nan 8.270 nan 0.000 0.430 631 K N 0.612 120.994 120.400 -0.030 0.000 2.020 631 K HA -0.242 4.079 4.320 0.001 0.000 0.212 631 K C 2.229 178.832 176.600 0.006 0.000 1.050 631 K CA 1.688 57.993 56.287 0.029 0.000 0.929 631 K CB -0.280 32.233 32.500 0.022 0.000 0.714 631 K HN 0.097 nan 8.250 nan 0.000 0.443 632 R N 1.112 121.513 120.500 -0.165 0.000 2.103 632 R HA -0.141 4.200 4.340 0.001 0.000 0.242 632 R C 2.335 178.650 176.300 0.024 0.000 1.142 632 R CA 1.738 57.750 56.100 -0.146 0.000 0.960 632 R CB -0.187 29.845 30.300 -0.446 0.000 0.858 632 R HN 0.210 nan 8.270 nan 0.000 0.439 633 M N 0.061 119.627 119.600 -0.056 0.000 2.229 633 M HA -0.120 4.360 4.480 0.001 0.000 0.264 633 M C 1.794 178.117 176.300 0.037 0.000 1.063 633 M CA 1.228 56.508 55.300 -0.033 0.000 1.114 633 M CB 0.212 32.684 32.600 -0.214 0.000 1.387 633 M HN 0.117 nan 8.290 nan 0.000 0.420 634 V N -0.315 119.626 119.914 0.045 0.000 2.252 634 V HA -0.336 3.785 4.120 0.001 0.000 0.249 634 V C 1.866 178.014 176.094 0.090 0.000 1.056 634 V CA 2.492 64.811 62.300 0.032 0.000 1.022 634 V CB -0.949 30.910 31.823 0.061 0.000 0.641 634 V HN 0.797 nan 8.190 nan 0.000 0.445 635 W N 0.846 122.162 121.300 0.025 0.000 2.358 635 W HA -0.149 4.512 4.660 0.000 0.000 0.303 635 W C 2.479 179.108 176.519 0.184 0.000 1.208 635 W CA 1.925 59.337 57.345 0.113 0.000 1.274 635 W CB -0.056 29.434 29.460 0.050 0.000 1.138 635 W HN 0.267 nan 8.180 nan 0.000 0.515 636 E N 0.114 120.569 120.200 0.425 0.000 2.077 636 E HA -0.255 4.095 4.350 0.001 0.000 0.193 636 E C 2.115 178.809 176.600 0.158 0.000 0.989 636 E CA 1.855 58.461 56.400 0.343 0.000 0.800 636 E CB -0.487 29.428 29.700 0.358 0.000 0.746 636 E HN 0.365 nan 8.360 nan 0.000 0.452 637 I N 1.047 121.681 120.570 0.107 0.000 2.226 637 I HA -0.275 3.896 4.170 0.001 0.000 0.245 637 I C 2.288 178.314 176.117 -0.152 0.000 1.100 637 I CA 0.969 62.277 61.300 0.012 0.000 1.374 637 I CB -0.196 37.704 38.000 -0.166 0.000 1.057 637 I HN 0.130 nan 8.210 nan 0.000 0.413 638 L N -0.366 120.710 121.223 -0.246 0.000 2.191 638 L HA -0.220 4.120 4.340 0.001 0.000 0.212 638 L C 1.931 178.462 176.870 -0.565 0.000 1.103 638 L CA 1.450 56.041 54.840 -0.415 0.000 0.769 638 L CB -0.714 41.047 42.059 -0.497 0.000 0.908 638 L HN 0.369 nan 8.230 nan 0.000 0.438 639 H N -1.872 116.942 119.070 -0.427 0.000 2.705 639 H HA 0.192 4.749 4.556 0.001 0.000 0.269 639 H C 0.482 175.698 175.328 -0.188 0.000 0.998 639 H CA -0.348 55.441 56.048 -0.432 0.000 1.193 639 H CB 0.412 29.642 29.762 -0.886 0.000 1.485 639 H HN -0.014 nan 8.280 nan 0.000 0.521 640 R N 0.971 121.488 120.500 0.029 0.000 3.322 640 R HA -0.197 4.144 4.340 0.001 0.000 0.253 640 R C -1.099 175.274 176.300 0.121 0.000 0.987 640 R CA 0.441 56.633 56.100 0.154 0.000 0.666 640 R CB -1.076 29.274 30.300 0.083 0.000 1.072 640 R HN 0.224 nan 8.270 nan 0.000 0.447 641 K N 1.061 121.544 120.400 0.139 0.000 2.565 641 K HA 0.375 4.695 4.320 0.001 0.000 0.249 641 K C -0.814 175.933 176.600 0.246 0.000 0.958 641 K CA -0.641 55.748 56.287 0.171 0.000 0.806 641 K CB 1.107 33.716 32.500 0.182 0.000 1.194 641 K HN 0.171 nan 8.250 nan 0.000 0.434 642 L N 5.422 126.750 121.223 0.175 0.000 2.349 642 L HA 0.401 4.741 4.340 0.001 0.000 0.275 642 L C 0.403 177.378 176.870 0.174 0.000 1.115 642 L CA -0.730 54.210 54.840 0.167 0.000 0.820 642 L CB 0.603 42.702 42.059 0.066 0.000 1.135 642 L HN 0.514 nan 8.230 nan 0.000 0.445 643 L N 0.000 121.328 121.223 0.175 0.000 2.949 643 L HA 0.000 4.340 4.340 0.001 0.000 0.249 643 L CA 0.000 54.908 54.840 0.113 0.000 0.813 643 L CB 0.000 42.089 42.059 0.050 0.000 0.961 643 L HN 0.000 nan 8.230 nan 0.000 0.502