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 2io2_1_C DATA FIRST_RESID 432 DATA SEQUENCE ADVSTFLAFP SPEKLLRLGP KSSVLIAQQT DTSDPEKVVS AFLKVSSVFK DATA SEQUENCE DEATVRMAVQ DAVDALMQKA FNSSSFNSNT FLTRLLVHMG LLKSEDKVKA DATA SEQUENCE IANLYGPLMA LNHMVQQDYF PKALAPLLLA FVTKPNSALE SSSFARHSLL DATA SEQUENCE QTLYKV 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 432 A HA 0.000 nan 4.320 nan 0.000 0.244 432 A C 0.000 177.597 177.584 0.022 0.000 1.274 432 A CA 0.000 52.044 52.037 0.012 0.000 0.836 432 A CB 0.000 19.006 19.000 0.010 0.000 0.831 433 D N 0.143 120.559 120.400 0.028 0.000 2.338 433 D HA 0.048 4.688 4.640 0.001 0.000 0.208 433 D C 1.917 178.264 176.300 0.077 0.000 0.997 433 D CA 1.792 55.818 54.000 0.043 0.000 0.880 433 D CB 0.648 41.462 40.800 0.023 0.000 0.980 433 D HN 0.301 nan 8.370 nan 0.000 0.509 434 V N 0.327 120.281 119.914 0.068 0.000 2.283 434 V HA -0.145 3.975 4.120 0.001 0.000 0.243 434 V C 2.542 178.719 176.094 0.139 0.000 1.039 434 V CA 1.635 64.006 62.300 0.119 0.000 1.016 434 V CB -1.214 30.652 31.823 0.071 0.000 0.650 434 V HN 0.060 nan 8.190 nan 0.000 0.449 435 S N 0.240 115.971 115.700 0.051 0.000 2.387 435 S HA -0.260 4.210 4.470 0.001 0.000 0.230 435 S C 2.039 176.600 174.600 -0.065 0.000 1.035 435 S CA 2.543 60.736 58.200 -0.011 0.000 1.014 435 S CB -0.679 62.507 63.200 -0.024 0.000 0.836 435 S HN 0.743 nan 8.310 nan 0.000 0.466 436 T N 1.392 115.935 114.554 -0.019 0.000 2.708 436 T HA -0.050 4.301 4.350 0.001 0.000 0.266 436 T C 1.335 176.001 174.700 -0.056 0.000 1.037 436 T CA 1.492 63.562 62.100 -0.050 0.000 1.146 436 T CB -0.568 68.325 68.868 0.043 0.000 0.865 436 T HN 0.593 nan 8.240 nan 0.000 0.435 437 F N 2.079 121.997 119.950 -0.053 0.000 2.075 437 F HA -0.034 4.494 4.527 0.001 0.000 0.297 437 F C 1.918 177.685 175.800 -0.055 0.000 1.113 437 F CA 1.117 59.105 58.000 -0.019 0.000 1.218 437 F CB -0.733 38.264 39.000 -0.005 0.000 0.984 437 F HN 0.037 nan 8.300 nan 0.000 0.472 438 L N 0.449 121.410 121.223 -0.436 0.000 2.013 438 L HA -0.264 4.076 4.340 0.001 0.000 0.212 438 L C 2.920 179.508 176.870 -0.470 0.000 1.073 438 L CA 1.354 55.885 54.840 -0.515 0.000 0.753 438 L CB -1.574 40.380 42.059 -0.173 0.000 0.890 438 L HN 0.352 nan 8.230 nan 0.000 0.432 439 A N 0.876 123.410 122.820 -0.477 0.000 1.894 439 A HA -0.231 4.090 4.320 0.001 0.000 0.220 439 A C 0.657 177.851 177.584 -0.650 0.000 1.237 439 A CA 2.085 53.713 52.037 -0.681 0.000 0.660 439 A CB -0.812 17.517 19.000 -1.118 0.000 0.835 439 A HN 0.484 nan 8.150 nan 0.000 0.461 440 F N -2.977 116.866 119.950 -0.179 0.000 3.034 440 F HA 0.565 5.093 4.527 0.001 0.000 0.371 440 F C -3.111 172.554 175.800 -0.224 0.000 1.233 440 F CA -3.440 54.460 58.000 -0.167 0.000 1.134 440 F CB 0.101 39.050 39.000 -0.085 0.000 1.495 440 F HN -0.175 nan 8.300 nan 0.000 0.563 441 P HA 0.263 nan 4.420 nan 0.000 0.270 441 P C -0.263 177.097 177.300 0.099 0.000 1.227 441 P CA 0.010 62.935 63.100 -0.290 0.000 0.788 441 P CB 0.960 32.463 31.700 -0.327 0.000 0.926 442 S N 0.278 116.150 115.700 0.287 0.000 2.556 442 S HA 0.390 4.860 4.470 0.001 0.000 0.280 442 S C -2.384 172.338 174.600 0.203 0.000 1.141 442 S CA -1.166 57.154 58.200 0.199 0.000 0.883 442 S CB 0.733 64.032 63.200 0.165 0.000 1.103 442 S HN 0.074 nan 8.310 nan 0.000 0.453 443 P HA -0.167 nan 4.420 nan 0.000 0.214 443 P C 1.188 178.513 177.300 0.042 0.000 1.163 443 P CA 1.975 65.111 63.100 0.060 0.000 0.889 443 P CB -0.004 31.705 31.700 0.014 0.000 0.790 444 E N -0.070 120.156 120.200 0.042 0.000 2.150 444 E HA -0.211 4.140 4.350 0.001 0.000 0.193 444 E C 1.961 178.585 176.600 0.040 0.000 0.985 444 E CA 0.990 57.406 56.400 0.027 0.000 0.814 444 E CB -0.627 29.088 29.700 0.026 0.000 0.752 444 E HN 0.033 nan 8.360 nan 0.000 0.466 445 K N 0.784 121.248 120.400 0.107 0.000 2.152 445 K HA -0.127 4.193 4.320 0.001 0.000 0.206 445 K C 1.871 178.470 176.600 -0.001 0.000 1.048 445 K CA 0.938 57.324 56.287 0.166 0.000 0.933 445 K CB -0.226 32.514 32.500 0.401 0.000 0.721 445 K HN 0.248 nan 8.250 nan 0.000 0.447 446 L N 0.079 121.224 121.223 -0.130 0.000 2.127 446 L HA 0.101 4.442 4.340 0.001 0.000 0.203 446 L C 1.769 178.507 176.870 -0.220 0.000 1.080 446 L CA 1.221 55.806 54.840 -0.425 0.000 0.768 446 L CB -0.188 41.646 42.059 -0.375 0.000 0.924 446 L HN 0.177 nan 8.230 nan 0.000 0.444 447 L N -0.567 120.591 121.223 -0.108 0.000 2.191 447 L HA -0.139 4.201 4.340 0.001 0.000 0.212 447 L C 1.663 178.497 176.870 -0.059 0.000 1.103 447 L CA 0.693 55.492 54.840 -0.070 0.000 0.769 447 L CB -0.412 41.624 42.059 -0.038 0.000 0.908 447 L HN 0.175 nan 8.230 nan 0.000 0.438 448 R N 0.623 121.092 120.500 -0.051 0.000 4.394 448 R HA 0.206 4.546 4.340 0.001 0.000 0.257 448 R C 0.142 176.414 176.300 -0.047 0.000 1.727 448 R CA -0.005 56.075 56.100 -0.032 0.000 1.497 448 R CB 0.003 30.299 30.300 -0.005 0.000 1.406 448 R HN 0.351 nan 8.270 nan 0.000 0.745 449 L N -0.962 120.219 121.223 -0.070 0.000 3.888 449 L HA 0.256 4.596 4.340 0.001 0.000 0.369 449 L C 0.897 177.727 176.870 -0.067 0.000 1.200 449 L CA -0.014 54.779 54.840 -0.078 0.000 1.268 449 L CB 0.835 42.811 42.059 -0.138 0.000 1.573 449 L HN 0.527 nan 8.230 nan 0.000 0.632 450 G N 1.820 110.586 108.800 -0.057 0.000 2.622 450 G HA2 -0.290 3.671 3.960 0.001 0.000 0.272 450 G HA3 -0.290 3.671 3.960 0.001 0.000 0.272 450 G C -1.905 172.965 174.900 -0.050 0.000 1.308 450 G CA 0.173 45.246 45.100 -0.045 0.000 0.919 450 G HN 0.150 nan 8.290 nan 0.000 0.565 451 P HA 0.051 nan 4.420 nan 0.000 0.225 451 P C 1.633 178.911 177.300 -0.037 0.000 1.148 451 P CA 1.570 64.649 63.100 -0.034 0.000 0.779 451 P CB -0.002 31.684 31.700 -0.024 0.000 0.780 452 K N -0.455 119.921 120.400 -0.039 0.000 2.366 452 K HA -0.015 4.305 4.320 0.001 0.000 0.198 452 K C 2.073 178.643 176.600 -0.050 0.000 1.044 452 K CA 1.298 57.562 56.287 -0.038 0.000 0.973 452 K CB -0.351 32.130 32.500 -0.031 0.000 0.767 452 K HN 0.230 nan 8.250 nan 0.000 0.475 453 S N 0.820 116.477 115.700 -0.071 0.000 2.400 453 S HA -0.204 4.266 4.470 0.001 0.000 0.232 453 S C 2.135 176.681 174.600 -0.090 0.000 1.025 453 S CA 1.549 59.687 58.200 -0.103 0.000 0.993 453 S CB -0.304 62.797 63.200 -0.165 0.000 0.808 453 S HN 0.221 nan 8.310 nan 0.000 0.478 454 S N 1.480 117.138 115.700 -0.070 0.000 2.444 454 S HA -0.126 4.345 4.470 0.001 0.000 0.225 454 S C 1.816 176.390 174.600 -0.043 0.000 1.042 454 S CA 2.072 60.241 58.200 -0.053 0.000 1.132 454 S CB -0.863 62.313 63.200 -0.038 0.000 1.099 454 S HN 0.514 nan 8.310 nan 0.000 0.417 455 V N 2.309 122.201 119.914 -0.036 0.000 3.141 455 V HA 0.001 4.121 4.120 0.001 0.000 0.265 455 V C 2.270 178.345 176.094 -0.031 0.000 1.126 455 V CA 0.977 63.258 62.300 -0.033 0.000 1.141 455 V CB -0.859 30.947 31.823 -0.029 0.000 0.743 455 V HN 0.424 nan 8.190 nan 0.000 0.492 456 L N -0.237 120.966 121.223 -0.034 0.000 1.994 456 L HA -0.162 4.178 4.340 0.001 0.000 0.208 456 L C 2.523 179.383 176.870 -0.017 0.000 1.071 456 L CA 1.690 56.514 54.840 -0.028 0.000 0.745 456 L CB -0.251 41.786 42.059 -0.037 0.000 0.892 456 L HN 0.244 nan 8.230 nan 0.000 0.431 457 I N -0.171 120.388 120.570 -0.019 0.000 2.179 457 I HA -0.243 3.928 4.170 0.001 0.000 0.242 457 I C 2.866 178.986 176.117 0.004 0.000 1.088 457 I CA 1.539 62.847 61.300 0.013 0.000 1.357 457 I CB -1.881 36.135 38.000 0.027 0.000 1.051 457 I HN 0.212 nan 8.210 nan 0.000 0.409 458 A N 0.441 123.251 122.820 -0.016 0.000 1.917 458 A HA -0.290 4.030 4.320 0.001 0.000 0.219 458 A C 2.394 179.953 177.584 -0.041 0.000 1.182 458 A CA 2.182 54.198 52.037 -0.036 0.000 0.633 458 A CB -0.878 18.093 19.000 -0.049 0.000 0.819 458 A HN 0.580 nan 8.150 nan 0.000 0.448 459 Q N -1.485 118.296 119.800 -0.032 0.000 2.187 459 Q HA -0.130 4.210 4.340 0.001 0.000 0.199 459 Q C 1.751 177.738 176.000 -0.021 0.000 0.957 459 Q CA 1.304 57.089 55.803 -0.031 0.000 0.857 459 Q CB 0.011 28.733 28.738 -0.025 0.000 0.929 459 Q HN 0.699 nan 8.270 nan 0.000 0.453 460 Q N 0.107 119.901 119.800 -0.010 0.000 2.329 460 Q HA 0.050 4.390 4.340 0.001 0.000 0.208 460 Q C -0.891 175.111 176.000 0.003 0.000 0.934 460 Q CA 0.442 56.245 55.803 -0.000 0.000 0.951 460 Q CB 0.476 29.220 28.738 0.010 0.000 1.017 460 Q HN -0.019 nan 8.270 nan 0.000 0.490 461 T N 0.696 115.245 114.554 -0.007 0.000 2.930 461 T HA 0.094 4.445 4.350 0.001 0.000 0.313 461 T C -1.432 173.255 174.700 -0.021 0.000 1.019 461 T CA -0.792 61.305 62.100 -0.005 0.000 1.004 461 T CB 0.738 69.607 68.868 0.002 0.000 0.987 461 T HN 0.208 nan 8.240 nan 0.000 0.456 462 D N 2.823 123.219 120.400 -0.007 0.000 2.412 462 D HA 0.020 4.660 4.640 0.001 0.000 0.257 462 D C 1.323 177.621 176.300 -0.004 0.000 1.217 462 D CA 0.115 54.111 54.000 -0.007 0.000 0.897 462 D CB 0.870 41.676 40.800 0.010 0.000 1.132 462 D HN 0.486 nan 8.370 nan 0.000 0.493 463 T N 0.400 114.932 114.554 -0.037 0.000 3.244 463 T HA 0.117 4.468 4.350 0.001 0.000 0.254 463 T C 1.294 176.044 174.700 0.084 0.000 1.024 463 T CA -0.137 61.938 62.100 -0.041 0.000 0.920 463 T CB -0.185 68.514 68.868 -0.282 0.000 1.042 463 T HN 0.178 nan 8.240 nan 0.000 0.572 464 S N 1.799 117.544 115.700 0.075 0.000 2.383 464 S HA -0.023 4.447 4.470 0.001 0.000 0.227 464 S C 0.779 175.456 174.600 0.129 0.000 1.026 464 S CA 0.758 59.014 58.200 0.093 0.000 0.981 464 S CB -0.180 63.053 63.200 0.055 0.000 0.818 464 S HN 0.835 nan 8.310 nan 0.000 0.472 465 D N 0.591 121.065 120.400 0.124 0.000 2.344 465 D HA 0.233 4.873 4.640 0.001 0.000 0.239 465 D C -2.536 173.867 176.300 0.173 0.000 1.064 465 D CA -2.249 51.821 54.000 0.116 0.000 0.829 465 D CB 1.934 42.780 40.800 0.077 0.000 1.129 465 D HN -0.129 nan 8.370 nan 0.000 0.506 466 P HA -0.131 nan 4.420 nan 0.000 0.224 466 P C 0.786 178.234 177.300 0.247 0.000 1.142 466 P CA 0.903 64.123 63.100 0.200 0.000 0.778 466 P CB 0.494 32.174 31.700 -0.033 0.000 0.764 467 E N 0.035 120.331 120.200 0.160 0.000 2.042 467 E HA -0.088 4.262 4.350 0.001 0.000 0.189 467 E C 1.770 178.470 176.600 0.168 0.000 0.974 467 E CA 1.204 57.693 56.400 0.148 0.000 0.806 467 E CB -0.412 29.346 29.700 0.097 0.000 0.769 467 E HN 0.063 nan 8.360 nan 0.000 0.451 468 K N -0.114 120.367 120.400 0.135 0.000 2.113 468 K HA -0.140 4.180 4.320 0.001 0.000 0.208 468 K C 2.057 178.741 176.600 0.140 0.000 1.047 468 K CA 1.400 57.754 56.287 0.112 0.000 0.928 468 K CB -0.198 32.348 32.500 0.078 0.000 0.716 468 K HN 0.036 nan 8.250 nan 0.000 0.446 469 V N 0.989 121.010 119.914 0.178 0.000 2.261 469 V HA -0.233 3.888 4.120 0.001 0.000 0.246 469 V C 2.312 178.601 176.094 0.326 0.000 1.047 469 V CA 1.595 64.004 62.300 0.182 0.000 1.015 469 V CB -0.410 31.516 31.823 0.172 0.000 0.642 469 V HN 0.078 nan 8.190 nan 0.000 0.446 470 V N -0.572 119.607 119.914 0.441 0.000 2.261 470 V HA -0.265 3.855 4.120 0.001 0.000 0.246 470 V C 2.642 178.951 176.094 0.360 0.000 1.047 470 V CA 2.288 64.873 62.300 0.476 0.000 1.015 470 V CB -0.906 31.077 31.823 0.268 0.000 0.642 470 V HN 0.577 nan 8.190 nan 0.000 0.446 471 S N -0.441 115.411 115.700 0.254 0.000 2.400 471 S HA -0.307 4.163 4.470 0.001 0.000 0.234 471 S C 2.021 176.710 174.600 0.149 0.000 1.049 471 S CA 2.047 60.349 58.200 0.169 0.000 1.039 471 S CB -0.356 62.916 63.200 0.119 0.000 0.856 471 S HN 0.667 nan 8.310 nan 0.000 0.465 472 A N 0.240 123.165 122.820 0.175 0.000 1.843 472 A HA 0.107 4.428 4.320 0.001 0.000 0.213 472 A C 1.892 179.592 177.584 0.194 0.000 1.202 472 A CA 1.253 53.378 52.037 0.147 0.000 0.607 472 A CB -1.214 17.860 19.000 0.124 0.000 0.847 472 A HN 0.612 nan 8.150 nan 0.000 0.445 473 F N 0.836 120.867 119.950 0.135 0.000 2.141 473 F HA -0.269 4.258 4.527 0.001 0.000 0.300 473 F C 1.804 177.682 175.800 0.131 0.000 1.079 473 F CA 2.022 60.114 58.000 0.153 0.000 1.264 473 F CB -0.186 38.978 39.000 0.273 0.000 1.011 473 F HN 0.163 nan 8.300 nan 0.000 0.487 474 L N -0.172 121.211 121.223 0.266 0.000 2.044 474 L HA -0.175 4.166 4.340 0.001 0.000 0.205 474 L C 2.467 179.350 176.870 0.022 0.000 1.075 474 L CA 1.419 56.341 54.840 0.135 0.000 0.747 474 L CB -0.661 41.504 42.059 0.176 0.000 0.903 474 L HN -0.009 nan 8.230 nan 0.000 0.435 475 K N -0.340 120.073 120.400 0.022 0.000 2.097 475 K HA -0.137 4.184 4.320 0.001 0.000 0.206 475 K C 2.026 178.636 176.600 0.017 0.000 1.049 475 K CA 1.134 57.400 56.287 -0.035 0.000 0.933 475 K CB -0.227 32.211 32.500 -0.104 0.000 0.717 475 K HN 0.102 nan 8.250 nan 0.000 0.442 476 V N 1.553 121.508 119.914 0.069 0.000 2.307 476 V HA -0.239 3.881 4.120 0.001 0.000 0.245 476 V C 2.323 178.451 176.094 0.055 0.000 1.045 476 V CA 2.279 64.670 62.300 0.151 0.000 1.024 476 V CB -0.408 31.455 31.823 0.066 0.000 0.651 476 V HN 0.408 nan 8.190 nan 0.000 0.449 477 S N 0.713 116.348 115.700 -0.109 0.000 2.461 477 S HA -0.128 4.343 4.470 0.001 0.000 0.228 477 S C 1.979 176.598 174.600 0.032 0.000 1.005 477 S CA 1.033 59.170 58.200 -0.105 0.000 0.942 477 S CB -0.567 62.425 63.200 -0.347 0.000 0.776 477 S HN 0.711 nan 8.310 nan 0.000 0.514 478 S N 1.360 117.079 115.700 0.031 0.000 2.528 478 S HA -0.023 4.448 4.470 0.001 0.000 0.244 478 S C 1.508 176.165 174.600 0.096 0.000 0.982 478 S CA 0.812 59.048 58.200 0.061 0.000 0.953 478 S CB -0.773 62.445 63.200 0.030 0.000 0.754 478 S HN 0.414 nan 8.310 nan 0.000 0.529 479 V N -0.023 119.968 119.914 0.129 0.000 2.992 479 V HA 0.259 4.380 4.120 0.001 0.000 0.250 479 V C 1.026 177.200 176.094 0.133 0.000 1.090 479 V CA -0.129 62.254 62.300 0.139 0.000 1.101 479 V CB -1.098 30.839 31.823 0.189 0.000 0.743 479 V HN 0.558 nan 8.190 nan 0.000 0.468 480 F N 2.541 122.505 119.950 0.023 0.000 2.637 480 F HA 0.106 4.633 4.527 0.001 0.000 0.372 480 F C 0.465 176.280 175.800 0.025 0.000 1.107 480 F CA 0.846 58.857 58.000 0.018 0.000 1.325 480 F CB 0.037 39.044 39.000 0.012 0.000 1.016 480 F HN 0.014 nan 8.300 nan 0.000 0.593 481 K N 3.549 123.313 120.400 -1.059 0.000 2.572 481 K HA 0.072 4.393 4.320 0.001 0.000 0.263 481 K C -1.714 174.316 176.600 -0.951 0.000 0.932 481 K CA -0.990 54.857 56.287 -0.732 0.000 0.838 481 K CB 1.472 33.784 32.500 -0.313 0.000 1.366 481 K HN 0.437 nan 8.250 nan 0.000 0.425 482 D N 3.039 123.115 120.400 -0.540 0.000 2.359 482 D HA -0.010 4.631 4.640 0.001 0.000 0.273 482 D C -0.884 175.291 176.300 -0.208 0.000 1.362 482 D CA 1.377 55.195 54.000 -0.303 0.000 1.010 482 D CB 0.331 41.077 40.800 -0.089 0.000 1.090 482 D HN 0.309 nan 8.370 nan 0.000 0.521 483 E N 2.098 122.177 120.200 -0.201 0.000 2.933 483 E HA 0.087 4.438 4.350 0.001 0.000 0.372 483 E C 0.447 177.005 176.600 -0.071 0.000 1.011 483 E CA -0.216 56.119 56.400 -0.109 0.000 0.704 483 E CB 0.273 29.903 29.700 -0.116 0.000 1.423 483 E HN 0.258 nan 8.360 nan 0.000 0.420 484 A N 2.626 125.438 122.820 -0.014 0.000 1.942 484 A HA -0.374 3.947 4.320 0.001 0.000 0.227 484 A C 1.931 179.523 177.584 0.014 0.000 1.445 484 A CA 3.134 55.184 52.037 0.022 0.000 0.704 484 A CB -1.022 17.991 19.000 0.021 0.000 0.841 484 A HN 0.655 nan 8.150 nan 0.000 0.495 485 T N -0.446 114.103 114.554 -0.008 0.000 2.592 485 T HA -0.246 4.105 4.350 0.001 0.000 0.267 485 T C 1.857 176.552 174.700 -0.009 0.000 1.060 485 T CA 2.564 64.657 62.100 -0.012 0.000 1.167 485 T CB -0.935 67.919 68.868 -0.023 0.000 0.863 485 T HN 0.396 nan 8.240 nan 0.000 0.431 486 V N 1.431 121.329 119.914 -0.027 0.000 2.323 486 V HA -0.081 4.040 4.120 0.001 0.000 0.244 486 V C 2.492 178.625 176.094 0.064 0.000 1.041 486 V CA 1.642 63.931 62.300 -0.018 0.000 1.025 486 V CB -0.846 30.922 31.823 -0.092 0.000 0.656 486 V HN 0.342 nan 8.190 nan 0.000 0.451 487 R N 0.221 120.775 120.500 0.090 0.000 2.171 487 R HA -0.259 4.082 4.340 0.001 0.000 0.226 487 R C 2.486 178.908 176.300 0.204 0.000 1.113 487 R CA 2.679 58.985 56.100 0.344 0.000 0.887 487 R CB -0.562 29.945 30.300 0.344 0.000 0.830 487 R HN 0.432 nan 8.270 nan 0.000 0.432 488 M N 0.241 119.912 119.600 0.119 0.000 2.103 488 M HA -0.277 4.203 4.480 0.001 0.000 0.255 488 M C 2.234 178.561 176.300 0.046 0.000 1.074 488 M CA 2.346 57.688 55.300 0.069 0.000 1.090 488 M CB -0.386 32.240 32.600 0.044 0.000 1.325 488 M HN 0.498 nan 8.290 nan 0.000 0.403 489 A N -0.158 122.681 122.820 0.033 0.000 1.870 489 A HA -0.227 4.093 4.320 0.001 0.000 0.219 489 A C 2.016 179.603 177.584 0.006 0.000 1.224 489 A CA 2.639 54.677 52.037 0.002 0.000 0.650 489 A CB -1.445 17.545 19.000 -0.016 0.000 0.836 489 A HN 0.456 nan 8.150 nan 0.000 0.454 490 V N 0.442 120.381 119.914 0.040 0.000 2.252 490 V HA -0.404 3.716 4.120 0.001 0.000 0.249 490 V C 2.687 178.785 176.094 0.007 0.000 1.056 490 V CA 2.515 64.836 62.300 0.034 0.000 1.022 490 V CB -1.296 30.589 31.823 0.103 0.000 0.641 490 V HN 0.714 nan 8.190 nan 0.000 0.445 491 Q N -0.075 119.740 119.800 0.026 0.000 1.927 491 Q HA -0.292 4.048 4.340 0.001 0.000 0.210 491 Q C 2.084 178.093 176.000 0.013 0.000 1.001 491 Q CA 2.007 57.819 55.803 0.016 0.000 0.862 491 Q CB -0.657 28.098 28.738 0.029 0.000 0.934 491 Q HN 0.551 nan 8.270 nan 0.000 0.420 492 D N 0.745 121.153 120.400 0.013 0.000 2.170 492 D HA -0.214 4.427 4.640 0.001 0.000 0.193 492 D C 1.784 178.080 176.300 -0.006 0.000 1.004 492 D CA 1.669 55.672 54.000 0.005 0.000 0.860 492 D CB -0.401 40.399 40.800 -0.000 0.000 0.931 492 D HN 0.383 nan 8.370 nan 0.000 0.448 493 A N 0.301 123.112 122.820 -0.014 0.000 1.841 493 A HA -0.188 4.132 4.320 0.001 0.000 0.216 493 A C 2.560 180.136 177.584 -0.014 0.000 1.199 493 A CA 1.969 53.991 52.037 -0.026 0.000 0.621 493 A CB -0.992 17.985 19.000 -0.038 0.000 0.835 493 A HN 0.146 nan 8.150 nan 0.000 0.445 494 V N 1.089 120.997 119.914 -0.010 0.000 2.282 494 V HA -0.330 3.791 4.120 0.001 0.000 0.249 494 V C 2.197 178.312 176.094 0.035 0.000 1.057 494 V CA 2.398 64.710 62.300 0.020 0.000 1.032 494 V CB -1.052 30.786 31.823 0.025 0.000 0.645 494 V HN 0.541 nan 8.190 nan 0.000 0.447 495 D N 0.332 120.749 120.400 0.028 0.000 2.133 495 D HA -0.185 4.455 4.640 0.001 0.000 0.195 495 D C 2.232 178.525 176.300 -0.012 0.000 0.997 495 D CA 1.784 55.797 54.000 0.022 0.000 0.840 495 D CB -0.291 40.524 40.800 0.025 0.000 0.947 495 D HN 0.491 nan 8.370 nan 0.000 0.452 496 A N 1.374 124.182 122.820 -0.020 0.000 1.841 496 A HA -0.192 4.128 4.320 0.001 0.000 0.216 496 A C 2.258 179.800 177.584 -0.071 0.000 1.199 496 A CA 1.511 53.525 52.037 -0.038 0.000 0.621 496 A CB -1.071 17.909 19.000 -0.034 0.000 0.835 496 A HN 0.252 nan 8.150 nan 0.000 0.445 497 L N -1.128 120.055 121.223 -0.067 0.000 2.043 497 L HA -0.205 4.135 4.340 0.001 0.000 0.212 497 L C 2.293 179.023 176.870 -0.233 0.000 1.075 497 L CA 2.273 57.045 54.840 -0.112 0.000 0.752 497 L CB -0.415 41.617 42.059 -0.046 0.000 0.891 497 L HN 0.346 nan 8.230 nan 0.000 0.432 498 M N -1.335 118.134 119.600 -0.218 0.000 2.349 498 M HA -0.093 4.387 4.480 0.001 0.000 0.266 498 M C 2.173 178.229 176.300 -0.407 0.000 1.076 498 M CA 1.290 56.331 55.300 -0.431 0.000 1.126 498 M CB -1.033 31.402 32.600 -0.276 0.000 1.392 498 M HN 0.436 nan 8.290 nan 0.000 0.440 499 Q N -0.064 119.640 119.800 -0.161 0.000 2.020 499 Q HA -0.137 4.203 4.340 0.001 0.000 0.198 499 Q C 2.139 178.066 176.000 -0.122 0.000 0.974 499 Q CA 1.040 56.812 55.803 -0.051 0.000 0.829 499 Q CB -0.248 28.484 28.738 -0.009 0.000 0.894 499 Q HN 0.456 nan 8.270 nan 0.000 0.433 500 K N 0.754 121.062 120.400 -0.153 0.000 2.127 500 K HA -0.218 4.103 4.320 0.001 0.000 0.208 500 K C 1.974 178.405 176.600 -0.281 0.000 1.047 500 K CA 1.276 57.464 56.287 -0.166 0.000 0.927 500 K CB -0.092 32.319 32.500 -0.149 0.000 0.716 500 K HN 0.160 nan 8.250 nan 0.000 0.450 501 A N 0.836 123.372 122.820 -0.474 0.000 1.835 501 A HA -0.123 4.198 4.320 0.001 0.000 0.215 501 A C 2.019 179.093 177.584 -0.851 0.000 1.199 501 A CA 1.471 52.967 52.037 -0.902 0.000 0.615 501 A CB -1.085 17.155 19.000 -1.267 0.000 0.838 501 A HN 0.388 nan 8.150 nan 0.000 0.444 502 F N 0.462 120.127 119.950 -0.474 0.000 2.120 502 F HA -0.202 4.325 4.527 0.001 0.000 0.300 502 F C 0.635 176.373 175.800 -0.105 0.000 1.095 502 F CA 1.011 58.901 58.000 -0.183 0.000 1.249 502 F CB -0.407 38.548 39.000 -0.075 0.000 0.995 502 F HN 0.186 nan 8.300 nan 0.000 0.480 503 N N 1.084 119.818 118.700 0.057 0.000 3.027 503 N HA 0.101 4.841 4.740 0.001 0.000 0.309 503 N C -1.142 174.365 175.510 -0.004 0.000 1.222 503 N CA 0.180 53.248 53.050 0.029 0.000 1.187 503 N CB 0.055 38.546 38.487 0.006 0.000 1.458 503 N HN 0.091 nan 8.380 nan 0.000 0.535 504 S N -2.230 113.491 115.700 0.034 0.000 2.605 504 S HA 0.094 4.564 4.470 0.001 0.000 0.324 504 S C 0.600 175.264 174.600 0.106 0.000 0.978 504 S CA -0.883 57.340 58.200 0.037 0.000 0.864 504 S CB 0.547 63.738 63.200 -0.015 0.000 1.095 504 S HN 0.089 nan 8.310 nan 0.000 0.460 505 S N 2.500 118.251 115.700 0.084 0.000 2.374 505 S HA -0.149 4.321 4.470 0.001 0.000 0.227 505 S C 1.786 176.454 174.600 0.114 0.000 1.037 505 S CA 2.125 60.379 58.200 0.090 0.000 1.024 505 S CB -0.596 62.637 63.200 0.055 0.000 0.861 505 S HN 1.246 nan 8.310 nan 0.000 0.456 506 S N -0.140 115.625 115.700 0.108 0.000 2.693 506 S HA 0.075 4.546 4.470 0.001 0.000 0.243 506 S C -0.184 174.539 174.600 0.205 0.000 0.973 506 S CA -0.072 58.197 58.200 0.116 0.000 0.969 506 S CB -0.845 62.407 63.200 0.086 0.000 0.771 506 S HN 0.489 nan 8.310 nan 0.000 0.542 507 F N 2.390 122.350 119.950 0.016 0.000 2.449 507 F HA 0.502 5.030 4.527 0.001 0.000 0.342 507 F C -0.287 175.541 175.800 0.045 0.000 1.127 507 F CA -1.659 56.353 58.000 0.019 0.000 0.975 507 F CB 1.085 40.089 39.000 0.006 0.000 1.146 507 F HN -0.043 nan 8.300 nan 0.000 0.444 508 N N 3.234 121.666 118.700 -0.447 0.000 2.645 508 N HA 0.037 4.778 4.740 0.001 0.000 0.233 508 N C 0.458 175.618 175.510 -0.583 0.000 1.058 508 N CA 0.174 53.013 53.050 -0.352 0.000 0.942 508 N CB 0.866 39.232 38.487 -0.202 0.000 1.210 508 N HN 0.620 nan 8.380 nan 0.000 0.512 509 S N 2.226 117.672 115.700 -0.423 0.000 2.595 509 S HA -0.020 4.451 4.470 0.001 0.000 0.235 509 S C 0.948 175.549 174.600 0.001 0.000 0.974 509 S CA 0.353 58.455 58.200 -0.163 0.000 0.942 509 S CB -0.085 63.281 63.200 0.278 0.000 0.766 509 S HN 0.477 nan 8.310 nan 0.000 0.536 510 N N 1.417 120.071 118.700 -0.077 0.000 2.333 510 N HA 0.072 4.812 4.740 0.001 0.000 0.183 510 N C 1.785 177.246 175.510 -0.082 0.000 1.030 510 N CA 1.385 54.403 53.050 -0.054 0.000 0.867 510 N CB -0.829 37.623 38.487 -0.058 0.000 1.027 510 N HN 0.218 nan 8.380 nan 0.000 0.435 511 T N 0.959 115.448 114.554 -0.108 0.000 2.708 511 T HA -0.123 4.228 4.350 0.001 0.000 0.266 511 T C 1.487 176.114 174.700 -0.122 0.000 1.037 511 T CA 1.006 63.039 62.100 -0.113 0.000 1.146 511 T CB -0.480 68.326 68.868 -0.103 0.000 0.865 511 T HN 0.191 nan 8.240 nan 0.000 0.435 512 F N 2.289 122.086 119.950 -0.255 0.000 2.024 512 F HA -0.200 4.327 4.527 0.001 0.000 0.296 512 F C 2.104 177.812 175.800 -0.154 0.000 1.137 512 F CA 1.292 59.171 58.000 -0.201 0.000 1.200 512 F CB -0.973 37.886 39.000 -0.235 0.000 0.954 512 F HN 0.016 nan 8.300 nan 0.000 0.497 513 L N 0.731 121.762 121.223 -0.321 0.000 1.997 513 L HA -0.322 4.018 4.340 0.001 0.000 0.227 513 L C 2.303 178.947 176.870 -0.377 0.000 1.087 513 L CA 2.900 57.513 54.840 -0.378 0.000 0.797 513 L CB -1.724 40.294 42.059 -0.067 0.000 0.902 513 L HN 0.444 nan 8.230 nan 0.000 0.441 514 T N -0.145 114.268 114.554 -0.235 0.000 2.450 514 T HA -0.329 4.021 4.350 0.001 0.000 0.250 514 T C 1.865 176.406 174.700 -0.265 0.000 1.264 514 T CA 2.230 64.210 62.100 -0.200 0.000 1.191 514 T CB -0.390 68.388 68.868 -0.149 0.000 0.862 514 T HN 0.170 nan 8.240 nan 0.000 0.411 515 R N 0.934 121.262 120.500 -0.286 0.000 2.204 515 R HA -0.090 4.250 4.340 0.001 0.000 0.253 515 R C 2.147 178.171 176.300 -0.459 0.000 1.172 515 R CA 1.067 56.952 56.100 -0.360 0.000 0.994 515 R CB -1.105 29.026 30.300 -0.282 0.000 0.874 515 R HN 0.435 nan 8.270 nan 0.000 0.462 516 L N -0.520 120.412 121.223 -0.484 0.000 2.095 516 L HA 0.025 4.365 4.340 0.001 0.000 0.204 516 L C 1.783 178.514 176.870 -0.232 0.000 1.080 516 L CA 1.479 56.068 54.840 -0.418 0.000 0.759 516 L CB -0.225 41.403 42.059 -0.718 0.000 0.914 516 L HN 0.184 nan 8.230 nan 0.000 0.439 517 L N -1.433 119.650 121.223 -0.233 0.000 2.131 517 L HA -0.161 4.179 4.340 0.001 0.000 0.210 517 L C 2.337 179.152 176.870 -0.091 0.000 1.092 517 L CA 0.707 55.467 54.840 -0.133 0.000 0.759 517 L CB -0.487 41.495 42.059 -0.128 0.000 0.903 517 L HN 0.141 nan 8.230 nan 0.000 0.435 518 V N -1.290 118.537 119.914 -0.143 0.000 2.453 518 V HA -0.229 3.891 4.120 0.001 0.000 0.247 518 V C 2.398 178.494 176.094 0.003 0.000 1.048 518 V CA 1.317 63.558 62.300 -0.098 0.000 1.049 518 V CB -0.683 31.044 31.823 -0.159 0.000 0.672 518 V HN 0.421 nan 8.190 nan 0.000 0.457 519 H N -0.494 118.554 119.070 -0.036 0.000 2.423 519 H HA 0.077 4.634 4.556 0.001 0.000 0.297 519 H C 2.073 177.407 175.328 0.009 0.000 1.075 519 H CA 1.034 57.078 56.048 -0.007 0.000 1.342 519 H CB -0.195 29.568 29.762 0.001 0.000 1.395 519 H HN 0.350 nan 8.280 nan 0.000 0.530 520 M N -0.525 119.149 119.600 0.123 0.000 2.628 520 M HA 0.120 4.601 4.480 0.001 0.000 0.232 520 M C 1.067 177.408 176.300 0.068 0.000 1.128 520 M CA 0.554 55.907 55.300 0.089 0.000 1.040 520 M CB 0.285 32.923 32.600 0.064 0.000 1.608 520 M HN 0.333 nan 8.290 nan 0.000 0.507 521 G N 1.181 110.019 108.800 0.063 0.000 2.233 521 G HA2 -0.250 3.711 3.960 0.001 0.000 0.270 521 G HA3 -0.250 3.711 3.960 0.001 0.000 0.270 521 G C 0.697 175.618 174.900 0.034 0.000 1.011 521 G CA 0.041 45.169 45.100 0.048 0.000 0.762 521 G HN 0.485 nan 8.290 nan 0.000 0.511 522 L N -1.921 119.313 121.223 0.019 0.000 2.418 522 L HA 0.356 4.697 4.340 0.001 0.000 0.218 522 L C 1.110 177.977 176.870 -0.004 0.000 1.125 522 L CA 0.626 55.471 54.840 0.010 0.000 0.835 522 L CB -0.106 41.949 42.059 -0.007 0.000 0.953 522 L HN 0.327 nan 8.230 nan 0.000 0.454 523 L N -0.615 120.600 121.223 -0.014 0.000 2.370 523 L HA 0.431 4.771 4.340 0.001 0.000 0.266 523 L C 0.072 176.934 176.870 -0.013 0.000 1.002 523 L CA -0.213 54.613 54.840 -0.022 0.000 0.818 523 L CB 1.374 43.404 42.059 -0.048 0.000 1.325 523 L HN -0.057 nan 8.230 nan 0.000 0.418 524 K N 1.528 121.922 120.400 -0.009 0.000 1.792 524 K HA -0.313 4.007 4.320 0.001 0.000 0.412 524 K C 0.885 177.491 176.600 0.009 0.000 1.788 524 K CA 1.736 58.022 56.287 -0.002 0.000 0.707 524 K CB -1.680 30.816 32.500 -0.007 0.000 1.113 524 K HN 1.428 nan 8.250 nan 0.000 0.728 525 S N -0.648 115.061 115.700 0.015 0.000 1.470 525 S HA -0.287 4.183 4.470 0.001 0.000 0.246 525 S C -0.062 174.550 174.600 0.020 0.000 0.739 525 S CA 2.152 60.365 58.200 0.022 0.000 1.221 525 S CB -1.420 61.796 63.200 0.027 0.000 1.423 525 S HN 1.244 nan 8.310 nan 0.000 0.506 526 E N 0.459 120.669 120.200 0.017 0.000 2.380 526 E HA 0.493 4.844 4.350 0.001 0.000 0.281 526 E C -1.681 174.928 176.600 0.015 0.000 0.999 526 E CA -0.599 55.810 56.400 0.016 0.000 0.800 526 E CB 0.755 30.465 29.700 0.017 0.000 1.228 526 E HN 0.025 nan 8.360 nan 0.000 0.436 527 D N 2.396 122.804 120.400 0.015 0.000 2.662 527 D HA 0.050 4.691 4.640 0.001 0.000 0.228 527 D C 0.588 176.899 176.300 0.019 0.000 1.093 527 D CA 0.224 54.234 54.000 0.016 0.000 1.075 527 D CB 0.161 40.970 40.800 0.016 0.000 1.122 527 D HN 0.428 nan 8.370 nan 0.000 0.475 528 K N 0.030 120.442 120.400 0.019 0.000 2.077 528 K HA -0.193 4.127 4.320 0.001 0.000 0.213 528 K C 2.010 178.628 176.600 0.030 0.000 1.051 528 K CA 1.415 57.715 56.287 0.022 0.000 0.929 528 K CB 0.022 32.535 32.500 0.022 0.000 0.715 528 K HN 0.199 nan 8.250 nan 0.000 0.451 529 V N 1.631 121.565 119.914 0.033 0.000 2.278 529 V HA -0.345 3.776 4.120 0.001 0.000 0.251 529 V C 2.394 178.520 176.094 0.055 0.000 1.062 529 V CA 2.188 64.514 62.300 0.044 0.000 1.038 529 V CB -0.554 31.290 31.823 0.034 0.000 0.646 529 V HN 0.388 nan 8.190 nan 0.000 0.447 530 K N 0.216 120.641 120.400 0.041 0.000 2.007 530 K HA -0.097 4.223 4.320 0.001 0.000 0.206 530 K C 2.321 178.949 176.600 0.046 0.000 1.047 530 K CA 1.306 57.620 56.287 0.044 0.000 0.937 530 K CB -0.396 32.122 32.500 0.030 0.000 0.718 530 K HN 0.380 nan 8.250 nan 0.000 0.438 531 A N 1.917 124.756 122.820 0.031 0.000 1.927 531 A HA -0.218 4.103 4.320 0.001 0.000 0.220 531 A C 2.097 179.689 177.584 0.014 0.000 1.185 531 A CA 1.924 53.972 52.037 0.020 0.000 0.639 531 A CB -0.742 18.265 19.000 0.011 0.000 0.820 531 A HN 0.396 nan 8.150 nan 0.000 0.451 532 I N -0.646 119.936 120.570 0.021 0.000 2.163 532 I HA -0.236 3.934 4.170 0.001 0.000 0.240 532 I C 2.979 179.142 176.117 0.077 0.000 1.081 532 I CA 1.050 62.341 61.300 -0.015 0.000 1.353 532 I CB -0.718 37.290 38.000 0.013 0.000 1.054 532 I HN 0.358 nan 8.210 nan 0.000 0.407 533 A N 1.253 124.193 122.820 0.200 0.000 2.042 533 A HA -0.243 4.077 4.320 0.001 0.000 0.222 533 A C 2.007 179.720 177.584 0.215 0.000 1.167 533 A CA 2.059 54.270 52.037 0.289 0.000 0.649 533 A CB -0.712 18.373 19.000 0.142 0.000 0.809 533 A HN 0.500 nan 8.150 nan 0.000 0.457 534 N N -0.201 118.566 118.700 0.113 0.000 2.251 534 N HA 0.021 4.761 4.740 0.001 0.000 0.181 534 N C 1.718 177.266 175.510 0.064 0.000 1.019 534 N CA 1.122 54.217 53.050 0.076 0.000 0.862 534 N CB -0.398 38.113 38.487 0.040 0.000 0.992 534 N HN 0.501 nan 8.380 nan 0.000 0.429 535 L N 0.160 121.392 121.223 0.015 0.000 2.042 535 L HA -0.205 4.136 4.340 0.001 0.000 0.210 535 L C 2.034 178.890 176.870 -0.022 0.000 1.076 535 L CA 1.231 56.048 54.840 -0.038 0.000 0.749 535 L CB -0.838 41.152 42.059 -0.115 0.000 0.893 535 L HN 0.108 nan 8.230 nan 0.000 0.432 536 Y N 0.520 120.820 120.300 -0.001 0.000 2.064 536 Y HA -0.390 4.160 4.550 0.001 0.000 0.262 536 Y C 2.567 178.464 175.900 -0.004 0.000 1.243 536 Y CA 1.733 59.831 58.100 -0.003 0.000 1.096 536 Y CB -1.059 37.399 38.460 -0.003 0.000 0.915 536 Y HN 0.225 nan 8.280 nan 0.000 0.505 537 G N -0.838 108.063 108.800 0.167 0.000 2.524 537 G HA2 -0.211 3.750 3.960 0.001 0.000 0.215 537 G HA3 -0.211 3.750 3.960 0.001 0.000 0.215 537 G C -0.686 174.247 174.900 0.054 0.000 1.239 537 G CA 1.235 46.389 45.100 0.090 0.000 0.798 537 G HN 0.270 nan 8.290 nan 0.000 0.557 538 P HA -0.098 nan 4.420 nan 0.000 0.217 538 P C 1.958 179.267 177.300 0.014 0.000 1.148 538 P CA 0.605 63.719 63.100 0.024 0.000 0.834 538 P CB -0.041 31.666 31.700 0.012 0.000 0.783 539 L N -1.202 120.023 121.223 0.004 0.000 2.044 539 L HA -0.078 4.262 4.340 0.001 0.000 0.205 539 L C 2.180 179.054 176.870 0.007 0.000 1.075 539 L CA 1.884 56.715 54.840 -0.016 0.000 0.747 539 L CB -1.373 40.650 42.059 -0.060 0.000 0.903 539 L HN -0.042 nan 8.230 nan 0.000 0.435 540 M N -0.773 118.847 119.600 0.033 0.000 2.149 540 M HA -0.174 4.306 4.480 0.001 0.000 0.261 540 M C 2.056 178.380 176.300 0.040 0.000 1.064 540 M CA 2.094 57.418 55.300 0.039 0.000 1.102 540 M CB -0.712 31.917 32.600 0.048 0.000 1.369 540 M HN 0.345 nan 8.290 nan 0.000 0.408 541 A N 0.789 123.634 122.820 0.043 0.000 1.825 541 A HA -0.160 4.160 4.320 0.001 0.000 0.214 541 A C 2.055 179.690 177.584 0.085 0.000 1.206 541 A CA 1.524 53.605 52.037 0.072 0.000 0.609 541 A CB -1.400 17.638 19.000 0.062 0.000 0.851 541 A HN 0.525 nan 8.150 nan 0.000 0.445 542 L N 0.674 121.922 121.223 0.042 0.000 2.085 542 L HA -0.295 4.045 4.340 0.001 0.000 0.218 542 L C 1.826 178.661 176.870 -0.057 0.000 1.080 542 L CA 2.746 57.589 54.840 0.005 0.000 0.776 542 L CB -1.087 40.967 42.059 -0.008 0.000 0.891 542 L HN 0.482 nan 8.230 nan 0.000 0.437 543 N N -1.461 117.218 118.700 -0.036 0.000 2.028 543 N HA -0.214 4.527 4.740 0.001 0.000 0.194 543 N C 1.824 177.281 175.510 -0.088 0.000 1.050 543 N CA 1.527 54.532 53.050 -0.075 0.000 0.848 543 N CB -0.539 37.930 38.487 -0.031 0.000 1.038 543 N HN 0.614 nan 8.380 nan 0.000 0.423 544 H N 0.766 119.778 119.070 -0.098 0.000 2.266 544 H HA -0.269 4.287 4.556 0.001 0.000 0.286 544 H C 2.215 177.450 175.328 -0.154 0.000 1.102 544 H CA 2.653 58.648 56.048 -0.089 0.000 1.182 544 H CB -0.648 29.098 29.762 -0.026 0.000 1.345 544 H HN 0.260 nan 8.280 nan 0.000 0.485 545 M N -0.118 119.409 119.600 -0.121 0.000 2.308 545 M HA -0.286 4.194 4.480 0.001 0.000 0.257 545 M C 2.493 178.399 176.300 -0.657 0.000 1.070 545 M CA 3.321 58.494 55.300 -0.212 0.000 1.080 545 M CB -0.522 32.099 32.600 0.035 0.000 1.274 545 M HN 0.369 nan 8.290 nan 0.000 0.434 546 V N -1.016 118.313 119.914 -0.975 0.000 2.370 546 V HA -0.337 3.783 4.120 0.001 0.000 0.252 546 V C 1.781 177.373 176.094 -0.837 0.000 1.068 546 V CA 2.426 63.773 62.300 -1.588 0.000 1.061 546 V CB -1.660 29.627 31.823 -0.893 0.000 0.656 546 V HN 0.728 nan 8.190 nan 0.000 0.455 547 Q N -0.185 119.295 119.800 -0.532 0.000 2.435 547 Q HA 0.024 4.364 4.340 0.001 0.000 0.207 547 Q C 0.709 176.488 176.000 -0.369 0.000 0.956 547 Q CA 0.325 55.915 55.803 -0.355 0.000 0.917 547 Q CB -0.102 28.483 28.738 -0.256 0.000 0.997 547 Q HN 0.668 nan 8.270 nan 0.000 0.497 548 Q N 1.066 120.536 119.800 -0.551 0.000 2.354 548 Q HA -0.019 4.322 4.340 0.001 0.000 0.244 548 Q C 0.567 176.297 176.000 -0.450 0.000 0.969 548 Q CA 0.266 55.703 55.803 -0.610 0.000 0.885 548 Q CB 0.590 28.636 28.738 -1.154 0.000 1.241 548 Q HN 0.243 nan 8.270 nan 0.000 0.461 549 D N 1.212 121.462 120.400 -0.251 0.000 2.218 549 D HA -0.186 4.455 4.640 0.001 0.000 0.204 549 D C 1.475 177.765 176.300 -0.017 0.000 0.976 549 D CA 1.266 55.215 54.000 -0.085 0.000 0.853 549 D CB -0.212 40.584 40.800 -0.007 0.000 0.939 549 D HN 0.688 nan 8.370 nan 0.000 0.481 550 Y N -0.492 119.844 120.300 0.060 0.000 2.578 550 Y HA 0.197 4.748 4.550 0.001 0.000 0.297 550 Y C 0.417 176.358 175.900 0.069 0.000 1.176 550 Y CA -1.097 57.034 58.100 0.052 0.000 1.315 550 Y CB -1.019 37.466 38.460 0.042 0.000 1.031 550 Y HN -0.260 nan 8.280 nan 0.000 0.524 551 F N 6.261 126.085 119.950 -0.209 0.000 2.466 551 F HA 0.347 4.874 4.527 0.001 0.000 0.363 551 F C -1.942 173.845 175.800 -0.020 0.000 1.109 551 F CA -3.813 54.129 58.000 -0.096 0.000 1.161 551 F CB 0.433 39.292 39.000 -0.235 0.000 1.117 551 F HN -0.037 nan 8.300 nan 0.000 0.539 552 P HA -0.065 nan 4.420 nan 0.000 0.257 552 P C 0.218 177.452 177.300 -0.110 0.000 1.227 552 P CA 0.221 63.214 63.100 -0.178 0.000 0.981 552 P CB 0.336 31.909 31.700 -0.212 0.000 1.044 553 K N 2.773 123.171 120.400 -0.003 0.000 2.248 553 K HA -0.257 4.063 4.320 0.001 0.000 0.208 553 K C 1.790 178.407 176.600 0.028 0.000 1.044 553 K CA 2.065 58.376 56.287 0.040 0.000 0.933 553 K CB -0.579 31.937 32.500 0.027 0.000 0.723 553 K HN 0.471 nan 8.250 nan 0.000 0.475 554 A N 0.678 123.493 122.820 -0.009 0.000 2.209 554 A HA -0.023 4.298 4.320 0.001 0.000 0.212 554 A C 1.916 179.500 177.584 0.001 0.000 1.158 554 A CA 0.761 52.796 52.037 -0.005 0.000 0.742 554 A CB -0.208 18.781 19.000 -0.019 0.000 0.790 554 A HN 0.192 nan 8.150 nan 0.000 0.472 555 L N -1.532 119.678 121.223 -0.021 0.000 2.145 555 L HA 0.007 4.348 4.340 0.001 0.000 0.201 555 L C 3.023 179.999 176.870 0.177 0.000 1.075 555 L CA 0.818 55.661 54.840 0.005 0.000 0.773 555 L CB -0.522 41.373 42.059 -0.274 0.000 0.936 555 L HN 0.409 nan 8.230 nan 0.000 0.451 556 A N 1.436 124.425 122.820 0.282 0.000 1.882 556 A HA -0.237 4.084 4.320 0.001 0.000 0.220 556 A C -0.070 177.603 177.584 0.149 0.000 1.253 556 A CA 2.588 54.775 52.037 0.250 0.000 0.664 556 A CB -2.290 16.814 19.000 0.172 0.000 0.838 556 A HN 0.343 nan 8.150 nan 0.000 0.460 557 P HA -0.210 nan 4.420 nan 0.000 0.216 557 P C 1.817 179.170 177.300 0.088 0.000 1.154 557 P CA 1.751 64.895 63.100 0.074 0.000 0.865 557 P CB -0.249 31.481 31.700 0.049 0.000 0.789 558 L N -0.822 120.467 121.223 0.111 0.000 1.994 558 L HA -0.138 4.203 4.340 0.001 0.000 0.208 558 L C 2.676 179.703 176.870 0.261 0.000 1.071 558 L CA 1.499 56.429 54.840 0.150 0.000 0.745 558 L CB -1.436 40.723 42.059 0.167 0.000 0.892 558 L HN -0.165 nan 8.230 nan 0.000 0.431 559 L N -0.396 120.977 121.223 0.249 0.000 1.956 559 L HA -0.248 4.092 4.340 0.001 0.000 0.216 559 L C 2.377 179.372 176.870 0.208 0.000 1.073 559 L CA 2.325 57.306 54.840 0.234 0.000 0.762 559 L CB -1.088 41.078 42.059 0.178 0.000 0.889 559 L HN 0.452 nan 8.230 nan 0.000 0.433 560 L N 0.372 121.677 121.223 0.137 0.000 1.978 560 L HA -0.227 4.113 4.340 0.001 0.000 0.218 560 L C 2.541 179.473 176.870 0.104 0.000 1.075 560 L CA 2.527 57.423 54.840 0.095 0.000 0.767 560 L CB -1.555 40.541 42.059 0.062 0.000 0.890 560 L HN 0.387 nan 8.230 nan 0.000 0.434 561 A N -1.671 121.202 122.820 0.088 0.000 2.084 561 A HA -0.264 4.056 4.320 0.001 0.000 0.221 561 A C 2.180 179.794 177.584 0.050 0.000 1.161 561 A CA 1.953 54.013 52.037 0.039 0.000 0.653 561 A CB -1.082 17.914 19.000 -0.007 0.000 0.802 561 A HN 0.538 nan 8.150 nan 0.000 0.457 562 F N -0.103 119.855 119.950 0.014 0.000 2.234 562 F HA -0.054 4.474 4.527 0.001 0.000 0.296 562 F C 2.125 177.929 175.800 0.007 0.000 1.089 562 F CA 1.635 59.642 58.000 0.012 0.000 1.343 562 F CB 0.115 39.127 39.000 0.021 0.000 1.040 562 F HN 0.140 nan 8.300 nan 0.000 0.498 563 V N -3.948 116.111 119.914 0.241 0.000 3.514 563 V HA 0.161 4.281 4.120 0.001 0.000 0.301 563 V C 1.012 177.154 176.094 0.080 0.000 1.346 563 V CA 1.076 63.455 62.300 0.132 0.000 1.156 563 V CB -0.781 31.089 31.823 0.079 0.000 1.029 563 V HN 0.187 nan 8.190 nan 0.000 0.428 564 T N -0.457 114.141 114.554 0.074 0.000 3.014 564 T HA 0.201 4.551 4.350 0.001 0.000 0.250 564 T C 0.821 175.533 174.700 0.020 0.000 1.060 564 T CA -0.024 62.096 62.100 0.034 0.000 1.040 564 T CB 0.088 68.970 68.868 0.024 0.000 0.971 564 T HN 0.402 nan 8.240 nan 0.000 0.497 565 K N 2.664 123.081 120.400 0.028 0.000 2.355 565 K HA 0.106 4.427 4.320 0.001 0.000 0.270 565 K C -1.610 174.998 176.600 0.013 0.000 1.003 565 K CA -1.696 54.595 56.287 0.008 0.000 0.957 565 K CB 0.538 33.040 32.500 0.003 0.000 0.939 565 K HN 0.021 nan 8.250 nan 0.000 0.482 566 P HA -0.243 nan 4.420 nan 0.000 0.218 566 P C 0.783 178.082 177.300 -0.000 0.000 1.146 566 P CA 1.416 64.511 63.100 -0.009 0.000 0.813 566 P CB 0.195 31.884 31.700 -0.018 0.000 0.778 567 N N -0.219 118.490 118.700 0.015 0.000 2.494 567 N HA -0.055 4.686 4.740 0.001 0.000 0.182 567 N C 1.389 176.917 175.510 0.030 0.000 1.076 567 N CA 0.605 53.668 53.050 0.022 0.000 0.908 567 N CB 0.110 38.617 38.487 0.033 0.000 0.967 567 N HN 0.072 nan 8.380 nan 0.000 0.449 568 S N -1.442 114.281 115.700 0.037 0.000 2.603 568 S HA 0.403 4.874 4.470 0.001 0.000 0.232 568 S C 1.141 175.755 174.600 0.023 0.000 1.016 568 S CA 0.180 58.403 58.200 0.040 0.000 0.976 568 S CB 0.339 63.582 63.200 0.072 0.000 0.921 568 S HN 0.392 nan 8.310 nan 0.000 0.516 569 A N 1.059 123.886 122.820 0.011 0.000 1.970 569 A HA 0.523 4.844 4.320 0.001 0.000 0.204 569 A C 0.493 178.067 177.584 -0.017 0.000 1.325 569 A CA -0.072 51.964 52.037 -0.002 0.000 0.767 569 A CB -0.285 18.712 19.000 -0.005 0.000 0.949 569 A HN 0.433 nan 8.150 nan 0.000 0.481 570 L N 2.212 123.419 121.223 -0.027 0.000 2.562 570 L HA 0.097 4.437 4.340 0.001 0.000 0.271 570 L C -0.307 176.543 176.870 -0.033 0.000 1.167 570 L CA 0.126 54.935 54.840 -0.052 0.000 0.917 570 L CB 0.201 42.224 42.059 -0.061 0.000 1.187 570 L HN 0.403 nan 8.230 nan 0.000 0.482 571 E N 1.362 121.541 120.200 -0.033 0.000 2.197 571 E HA 0.147 4.497 4.350 0.001 0.000 0.281 571 E C 0.365 176.991 176.600 0.043 0.000 0.995 571 E CA -0.259 56.153 56.400 0.019 0.000 0.808 571 E CB 1.506 31.235 29.700 0.048 0.000 1.093 571 E HN 0.678 nan 8.360 nan 0.000 0.394 572 S N 1.670 117.414 115.700 0.072 0.000 2.289 572 S HA -0.135 4.336 4.470 0.001 0.000 0.193 572 S C 1.948 176.665 174.600 0.194 0.000 1.002 572 S CA 0.771 59.037 58.200 0.110 0.000 0.951 572 S CB -0.551 62.695 63.200 0.076 0.000 0.920 572 S HN 0.490 nan 8.310 nan 0.000 0.502 573 S N 2.480 118.264 115.700 0.140 0.000 2.387 573 S HA -0.049 4.422 4.470 0.001 0.000 0.226 573 S C 1.893 176.581 174.600 0.146 0.000 1.026 573 S CA 1.085 59.364 58.200 0.131 0.000 0.972 573 S CB -1.222 62.029 63.200 0.086 0.000 0.814 573 S HN 0.578 nan 8.310 nan 0.000 0.477 574 S N 0.680 116.468 115.700 0.147 0.000 2.584 574 S HA 0.069 4.540 4.470 0.001 0.000 0.240 574 S C 0.997 175.730 174.600 0.221 0.000 0.975 574 S CA 0.805 59.099 58.200 0.157 0.000 0.949 574 S CB -0.634 62.634 63.200 0.114 0.000 0.761 574 S HN 0.705 nan 8.310 nan 0.000 0.536 575 F N 1.584 121.575 119.950 0.070 0.000 2.480 575 F HA 0.425 4.953 4.527 0.001 0.000 0.280 575 F C 2.259 178.119 175.800 0.100 0.000 1.002 575 F CA 0.455 58.495 58.000 0.067 0.000 1.325 575 F CB -0.704 38.319 39.000 0.037 0.000 1.134 575 F HN 0.149 nan 8.300 nan 0.000 0.646 576 A N 1.769 124.603 122.820 0.024 0.000 1.870 576 A HA -0.313 4.008 4.320 0.001 0.000 0.219 576 A C 2.362 179.881 177.584 -0.109 0.000 1.224 576 A CA 2.367 54.359 52.037 -0.075 0.000 0.650 576 A CB -1.325 17.709 19.000 0.057 0.000 0.836 576 A HN 0.501 nan 8.150 nan 0.000 0.454 577 R N -1.651 118.842 120.500 -0.011 0.000 2.134 577 R HA -0.286 4.055 4.340 0.001 0.000 0.248 577 R C 2.138 178.412 176.300 -0.044 0.000 1.143 577 R CA 2.436 58.530 56.100 -0.010 0.000 0.957 577 R CB -0.515 29.811 30.300 0.043 0.000 0.867 577 R HN 0.760 nan 8.270 nan 0.000 0.441 578 H N -0.879 118.126 119.070 -0.108 0.000 2.321 578 H HA -0.045 4.511 4.556 0.001 0.000 0.300 578 H C 2.385 177.632 175.328 -0.135 0.000 1.087 578 H CA 1.910 57.902 56.048 -0.093 0.000 1.319 578 H CB -0.282 29.433 29.762 -0.078 0.000 1.379 578 H HN 0.122 nan 8.280 nan 0.000 0.501 579 S N -0.236 115.365 115.700 -0.165 0.000 2.359 579 S HA -0.187 4.284 4.470 0.001 0.000 0.223 579 S C 2.238 176.775 174.600 -0.106 0.000 1.039 579 S CA 1.399 59.486 58.200 -0.187 0.000 1.042 579 S CB -0.579 62.422 63.200 -0.333 0.000 0.915 579 S HN 0.405 nan 8.310 nan 0.000 0.439 580 L N 0.766 121.924 121.223 -0.108 0.000 2.043 580 L HA -0.143 4.197 4.340 0.001 0.000 0.212 580 L C 2.271 179.081 176.870 -0.101 0.000 1.075 580 L CA 1.440 56.227 54.840 -0.088 0.000 0.752 580 L CB -0.284 41.726 42.059 -0.082 0.000 0.891 580 L HN 0.399 nan 8.230 nan 0.000 0.432 581 L N -0.901 120.259 121.223 -0.105 0.000 1.994 581 L HA -0.275 4.065 4.340 0.001 0.000 0.208 581 L C 2.687 179.561 176.870 0.006 0.000 1.071 581 L CA 1.448 56.227 54.840 -0.101 0.000 0.745 581 L CB -0.554 41.475 42.059 -0.049 0.000 0.892 581 L HN 0.357 nan 8.230 nan 0.000 0.431 582 Q N -0.452 119.376 119.800 0.046 0.000 2.029 582 Q HA -0.284 4.056 4.340 0.001 0.000 0.209 582 Q C 2.174 178.209 176.000 0.059 0.000 0.999 582 Q CA 2.688 58.545 55.803 0.089 0.000 0.857 582 Q CB -0.643 28.122 28.738 0.046 0.000 0.926 582 Q HN 0.679 nan 8.270 nan 0.000 0.415 583 T N 0.058 114.611 114.554 -0.002 0.000 2.684 583 T HA -0.136 4.215 4.350 0.001 0.000 0.267 583 T C 1.914 176.586 174.700 -0.047 0.000 1.036 583 T CA 0.856 62.947 62.100 -0.014 0.000 1.148 583 T CB -0.368 68.485 68.868 -0.025 0.000 0.863 583 T HN 0.068 nan 8.240 nan 0.000 0.436 584 L N 0.197 121.342 121.223 -0.129 0.000 2.043 584 L HA -0.098 4.243 4.340 0.001 0.000 0.212 584 L C 2.168 178.878 176.870 -0.266 0.000 1.075 584 L CA 1.935 56.625 54.840 -0.250 0.000 0.752 584 L CB -1.211 40.594 42.059 -0.424 0.000 0.891 584 L HN 0.433 nan 8.230 nan 0.000 0.432 585 Y N -0.146 120.136 120.300 -0.030 0.000 2.465 585 Y HA -0.078 4.472 4.550 0.001 0.000 0.311 585 Y C 1.369 177.259 175.900 -0.016 0.000 1.204 585 Y CA -0.064 58.022 58.100 -0.024 0.000 1.272 585 Y CB -0.175 38.268 38.460 -0.028 0.000 1.083 585 Y HN 0.198 nan 8.280 nan 0.000 0.508 586 K N -1.628 118.813 120.400 0.069 0.000 3.596 586 K HA -0.235 4.085 4.320 0.001 0.000 0.295 586 K C -0.287 176.344 176.600 0.052 0.000 1.230 586 K CA 1.148 57.464 56.287 0.048 0.000 1.029 586 K CB -1.351 31.177 32.500 0.046 0.000 1.303 586 K HN 0.194 nan 8.250 nan 0.000 0.442 587 V N 0.000 119.957 119.914 0.072 0.000 2.409 587 V HA 0.000 4.120 4.120 0.001 0.000 0.244 587 V CA 0.000 62.332 62.300 0.053 0.000 1.235 587 V CB 0.000 31.848 31.823 0.041 0.000 1.184 587 V HN 0.000 nan 8.190 nan 0.000 0.556