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 2io3_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 0.000 177.585 177.584 0.002 0.000 1.274 432 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 432 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 433 D N -0.479 119.925 120.400 0.006 0.000 2.144 433 D HA 0.018 4.658 4.640 0.001 0.000 0.200 433 D C 1.803 178.134 176.300 0.051 0.000 0.978 433 D CA 1.665 55.678 54.000 0.022 0.000 0.833 433 D CB 0.005 40.812 40.800 0.013 0.000 0.961 433 D HN 0.245 nan 8.370 nan 0.000 0.470 434 V N 0.160 120.091 119.914 0.029 0.000 2.282 434 V HA -0.274 3.846 4.120 0.001 0.000 0.249 434 V C 2.398 178.558 176.094 0.111 0.000 1.057 434 V CA 1.983 64.318 62.300 0.058 0.000 1.032 434 V CB -0.558 31.270 31.823 0.008 0.000 0.645 434 V HN 0.247 nan 8.190 nan 0.000 0.447 435 S N -1.207 114.517 115.700 0.040 0.000 2.402 435 S HA -0.185 4.285 4.470 0.001 0.000 0.229 435 S C 2.022 176.589 174.600 -0.054 0.000 1.021 435 S CA 2.054 60.254 58.200 0.001 0.000 0.974 435 S CB -0.304 62.883 63.200 -0.022 0.000 0.800 435 S HN 0.721 nan 8.310 nan 0.000 0.484 436 T N 1.782 116.308 114.554 -0.047 0.000 2.614 436 T HA -0.066 4.285 4.350 0.001 0.000 0.263 436 T C 1.297 175.909 174.700 -0.147 0.000 1.055 436 T CA 1.528 63.547 62.100 -0.135 0.000 1.162 436 T CB -0.782 68.056 68.868 -0.050 0.000 0.863 436 T HN 0.546 nan 8.240 nan 0.000 0.414 437 F N 2.262 122.142 119.950 -0.116 0.000 2.048 437 F HA -0.265 4.263 4.527 0.001 0.000 0.296 437 F C 1.922 177.672 175.800 -0.084 0.000 1.109 437 F CA 1.477 59.435 58.000 -0.070 0.000 1.214 437 F CB -0.890 38.088 39.000 -0.037 0.000 0.963 437 F HN 0.080 nan 8.300 nan 0.000 0.491 438 L N 0.297 121.433 121.223 -0.145 0.000 1.957 438 L HA -0.366 3.974 4.340 0.001 0.000 0.228 438 L C 2.884 179.549 176.870 -0.342 0.000 1.086 438 L CA 1.797 56.485 54.840 -0.253 0.000 0.796 438 L CB -1.721 40.319 42.059 -0.030 0.000 0.900 438 L HN 0.418 nan 8.230 nan 0.000 0.439 439 A N 0.476 123.097 122.820 -0.332 0.000 1.883 439 A HA -0.269 4.051 4.320 0.001 0.000 0.226 439 A C 1.136 178.590 177.584 -0.217 0.000 1.512 439 A CA 2.237 54.025 52.037 -0.414 0.000 0.738 439 A CB -1.410 17.040 19.000 -0.916 0.000 0.848 439 A HN 0.459 nan 8.150 nan 0.000 0.477 440 F N 0.249 120.098 119.950 -0.169 0.000 2.334 440 F HA 0.380 4.907 4.527 0.001 0.000 0.343 440 F C -2.386 173.241 175.800 -0.289 0.000 1.136 440 F CA -2.481 55.415 58.000 -0.173 0.000 1.237 440 F CB 0.415 39.357 39.000 -0.097 0.000 1.525 440 F HN 0.029 nan 8.300 nan 0.000 0.528 441 P HA -0.007 nan 4.420 nan 0.000 0.271 441 P C -0.063 177.121 177.300 -0.194 0.000 1.228 441 P CA 0.204 62.905 63.100 -0.666 0.000 0.797 441 P CB 0.751 32.118 31.700 -0.555 0.000 0.914 442 S N -0.165 115.526 115.700 -0.015 0.000 2.669 442 S HA 0.230 4.701 4.470 0.001 0.000 0.304 442 S C -2.342 172.373 174.600 0.192 0.000 1.021 442 S CA -0.894 57.365 58.200 0.097 0.000 0.854 442 S CB 0.510 63.763 63.200 0.088 0.000 1.048 442 S HN 0.192 nan 8.310 nan 0.000 0.452 443 P HA -0.239 nan 4.420 nan 0.000 0.217 443 P C 1.155 178.519 177.300 0.106 0.000 1.158 443 P CA 2.139 65.304 63.100 0.109 0.000 0.887 443 P CB -0.151 31.579 31.700 0.052 0.000 0.792 444 E N 0.530 120.785 120.200 0.092 0.000 2.047 444 E HA -0.195 4.156 4.350 0.001 0.000 0.191 444 E C 2.205 178.869 176.600 0.106 0.000 0.987 444 E CA 0.913 57.360 56.400 0.078 0.000 0.799 444 E CB -0.647 29.090 29.700 0.061 0.000 0.752 444 E HN 0.058 nan 8.360 nan 0.000 0.449 445 K N 0.757 121.262 120.400 0.175 0.000 2.103 445 K HA -0.156 4.165 4.320 0.001 0.000 0.207 445 K C 2.024 178.740 176.600 0.194 0.000 1.048 445 K CA 0.989 57.425 56.287 0.249 0.000 0.930 445 K CB -0.361 32.383 32.500 0.407 0.000 0.716 445 K HN 0.184 nan 8.250 nan 0.000 0.444 446 L N 0.351 121.691 121.223 0.196 0.000 2.027 446 L HA -0.045 4.295 4.340 0.001 0.000 0.206 446 L C 1.814 178.626 176.870 -0.097 0.000 1.074 446 L CA 1.625 56.403 54.840 -0.103 0.000 0.745 446 L CB -0.311 41.770 42.059 0.037 0.000 0.898 446 L HN 0.217 nan 8.230 nan 0.000 0.433 447 L N -0.870 120.347 121.223 -0.012 0.000 2.291 447 L HA -0.077 4.263 4.340 0.001 0.000 0.214 447 L C 1.715 178.573 176.870 -0.020 0.000 1.120 447 L CA 0.380 55.210 54.840 -0.016 0.000 0.799 447 L CB -0.330 41.734 42.059 0.008 0.000 0.925 447 L HN 0.148 nan 8.230 nan 0.000 0.446 448 R N 0.710 121.206 120.500 -0.007 0.000 4.464 448 R HA 0.136 4.477 4.340 0.001 0.000 0.229 448 R C 0.202 176.487 176.300 -0.026 0.000 1.916 448 R CA 0.120 56.218 56.100 -0.003 0.000 1.601 448 R CB -0.139 30.175 30.300 0.024 0.000 1.315 448 R HN 0.347 nan 8.270 nan 0.000 0.725 449 L N -1.274 119.919 121.223 -0.050 0.000 3.689 449 L HA 0.296 4.636 4.340 0.001 0.000 0.344 449 L C 0.881 177.717 176.870 -0.057 0.000 1.221 449 L CA -0.052 54.747 54.840 -0.068 0.000 1.171 449 L CB 0.837 42.818 42.059 -0.130 0.000 1.540 449 L HN 0.490 nan 8.230 nan 0.000 0.631 450 G N 2.115 110.889 108.800 -0.042 0.000 2.633 450 G HA2 -0.264 3.696 3.960 0.001 0.000 0.263 450 G HA3 -0.264 3.696 3.960 0.001 0.000 0.263 450 G C -1.729 173.147 174.900 -0.040 0.000 1.310 450 G CA 0.082 45.162 45.100 -0.033 0.000 0.914 450 G HN 0.142 nan 8.290 nan 0.000 0.569 451 P HA 0.058 nan 4.420 nan 0.000 0.233 451 P C 1.212 178.489 177.300 -0.039 0.000 1.167 451 P CA 1.152 64.233 63.100 -0.032 0.000 0.770 451 P CB 0.074 31.762 31.700 -0.021 0.000 0.837 452 K N 0.437 120.812 120.400 -0.043 0.000 2.432 452 K HA -0.013 4.307 4.320 0.001 0.000 0.196 452 K C 2.271 178.832 176.600 -0.066 0.000 1.038 452 K CA 0.902 57.161 56.287 -0.046 0.000 0.986 452 K CB -0.091 32.385 32.500 -0.039 0.000 0.782 452 K HN 0.214 nan 8.250 nan 0.000 0.485 453 S N 0.801 116.448 115.700 -0.088 0.000 2.359 453 S HA -0.268 4.203 4.470 0.001 0.000 0.222 453 S C 2.125 176.652 174.600 -0.120 0.000 1.038 453 S CA 1.865 59.983 58.200 -0.138 0.000 1.051 453 S CB -0.729 62.359 63.200 -0.187 0.000 0.944 453 S HN 0.289 nan 8.310 nan 0.000 0.433 454 S N 1.469 117.114 115.700 -0.091 0.000 2.452 454 S HA -0.195 4.275 4.470 0.001 0.000 0.253 454 S C 1.873 176.440 174.600 -0.055 0.000 1.061 454 S CA 2.606 60.767 58.200 -0.064 0.000 1.273 454 S CB -1.234 61.942 63.200 -0.040 0.000 1.191 454 S HN 0.602 nan 8.310 nan 0.000 0.430 455 V N 2.019 121.905 119.914 -0.046 0.000 2.720 455 V HA -0.067 4.053 4.120 0.001 0.000 0.256 455 V C 2.380 178.448 176.094 -0.043 0.000 1.082 455 V CA 1.587 63.863 62.300 -0.040 0.000 1.101 455 V CB -0.847 30.957 31.823 -0.032 0.000 0.693 455 V HN 0.480 nan 8.190 nan 0.000 0.479 456 L N -0.691 120.500 121.223 -0.053 0.000 2.291 456 L HA -0.051 4.290 4.340 0.001 0.000 0.214 456 L C 2.151 178.993 176.870 -0.046 0.000 1.120 456 L CA 1.318 56.128 54.840 -0.051 0.000 0.799 456 L CB -0.180 41.842 42.059 -0.061 0.000 0.925 456 L HN 0.324 nan 8.230 nan 0.000 0.446 457 I N -1.202 119.336 120.570 -0.053 0.000 2.628 457 I HA -0.060 4.111 4.170 0.001 0.000 0.255 457 I C 2.630 178.737 176.117 -0.018 0.000 1.119 457 I CA 0.723 62.006 61.300 -0.028 0.000 1.448 457 I CB -0.456 37.525 38.000 -0.031 0.000 1.133 457 I HN 0.056 nan 8.210 nan 0.000 0.438 458 A N 0.589 123.390 122.820 -0.031 0.000 2.070 458 A HA -0.198 4.123 4.320 0.001 0.000 0.220 458 A C 2.242 179.797 177.584 -0.049 0.000 1.159 458 A CA 1.498 53.508 52.037 -0.045 0.000 0.656 458 A CB -0.440 18.528 19.000 -0.053 0.000 0.800 458 A HN 0.506 nan 8.150 nan 0.000 0.453 459 Q N -1.476 118.301 119.800 -0.037 0.000 2.204 459 Q HA -0.034 4.306 4.340 0.001 0.000 0.198 459 Q C 1.897 177.883 176.000 -0.024 0.000 0.946 459 Q CA 0.972 56.755 55.803 -0.033 0.000 0.859 459 Q CB 0.012 28.732 28.738 -0.029 0.000 0.946 459 Q HN 0.796 nan 8.270 nan 0.000 0.474 460 Q N 0.573 120.363 119.800 -0.016 0.000 2.373 460 Q HA 0.029 4.370 4.340 0.001 0.000 0.206 460 Q C -0.601 175.399 176.000 -0.000 0.000 0.942 460 Q CA 0.373 56.172 55.803 -0.006 0.000 0.953 460 Q CB 0.561 29.299 28.738 0.000 0.000 1.022 460 Q HN 0.001 nan 8.270 nan 0.000 0.502 461 T N 0.696 115.245 114.554 -0.008 0.000 2.833 461 T HA 0.115 4.466 4.350 0.001 0.000 0.297 461 T C -1.336 173.351 174.700 -0.021 0.000 1.015 461 T CA -0.578 61.520 62.100 -0.005 0.000 0.963 461 T CB 1.106 69.975 68.868 0.002 0.000 0.955 461 T HN 0.095 nan 8.240 nan 0.000 0.449 462 D N 3.124 123.520 120.400 -0.005 0.000 2.357 462 D HA 0.073 4.713 4.640 0.001 0.000 0.265 462 D C 1.137 177.434 176.300 -0.004 0.000 1.334 462 D CA 0.290 54.287 54.000 -0.005 0.000 0.984 462 D CB 0.532 41.339 40.800 0.011 0.000 1.077 462 D HN 0.497 nan 8.370 nan 0.000 0.514 463 T N -0.311 114.216 114.554 -0.045 0.000 3.418 463 T HA 0.118 4.469 4.350 0.001 0.000 0.239 463 T C 0.621 175.355 174.700 0.056 0.000 0.905 463 T CA -0.539 61.522 62.100 -0.065 0.000 0.929 463 T CB -0.063 68.631 68.868 -0.291 0.000 1.121 463 T HN 0.050 nan 8.240 nan 0.000 0.608 464 S N 2.190 117.935 115.700 0.075 0.000 2.602 464 S HA 0.221 4.691 4.470 0.001 0.000 0.240 464 S C -0.136 174.519 174.600 0.090 0.000 0.992 464 S CA -0.614 57.637 58.200 0.086 0.000 0.971 464 S CB 0.036 63.264 63.200 0.045 0.000 0.855 464 S HN 0.898 nan 8.310 nan 0.000 0.481 465 D N -0.662 119.811 120.400 0.122 0.000 2.484 465 D HA 0.099 4.740 4.640 0.001 0.000 0.223 465 D C -2.954 173.426 176.300 0.133 0.000 1.350 465 D CA -0.857 53.198 54.000 0.091 0.000 0.940 465 D CB 0.277 41.114 40.800 0.061 0.000 1.525 465 D HN -0.209 nan 8.370 nan 0.000 0.504 466 P HA -0.266 nan 4.420 nan 0.000 0.224 466 P C 1.127 178.593 177.300 0.277 0.000 1.154 466 P CA 1.724 64.982 63.100 0.263 0.000 0.847 466 P CB 0.300 32.063 31.700 0.104 0.000 0.769 467 E N -0.519 119.784 120.200 0.171 0.000 2.204 467 E HA -0.185 4.166 4.350 0.001 0.000 0.194 467 E C 1.638 178.334 176.600 0.159 0.000 0.989 467 E CA 0.955 57.449 56.400 0.156 0.000 0.824 467 E CB -0.054 29.711 29.700 0.107 0.000 0.756 467 E HN 0.248 nan 8.360 nan 0.000 0.477 468 K N -0.273 120.214 120.400 0.145 0.000 2.186 468 K HA -0.019 4.302 4.320 0.001 0.000 0.202 468 K C 2.036 178.730 176.600 0.157 0.000 1.052 468 K CA 0.805 57.164 56.287 0.121 0.000 0.965 468 K CB 0.321 32.871 32.500 0.083 0.000 0.746 468 K HN 0.032 nan 8.250 nan 0.000 0.457 469 V N 0.951 120.987 119.914 0.204 0.000 2.453 469 V HA -0.177 3.943 4.120 0.001 0.000 0.247 469 V C 2.212 178.573 176.094 0.445 0.000 1.048 469 V CA 1.200 63.633 62.300 0.222 0.000 1.049 469 V CB -0.155 31.723 31.823 0.092 0.000 0.672 469 V HN 0.051 nan 8.190 nan 0.000 0.457 470 V N -0.579 119.648 119.914 0.522 0.000 2.229 470 V HA -0.257 3.864 4.120 0.001 0.000 0.243 470 V C 2.661 178.949 176.094 0.323 0.000 1.042 470 V CA 2.481 65.043 62.300 0.438 0.000 1.000 470 V CB -0.519 31.432 31.823 0.213 0.000 0.637 470 V HN 0.570 nan 8.190 nan 0.000 0.446 471 S N -0.856 114.970 115.700 0.211 0.000 2.423 471 S HA -0.232 4.238 4.470 0.001 0.000 0.238 471 S C 1.897 176.575 174.600 0.131 0.000 1.028 471 S CA 1.707 59.983 58.200 0.127 0.000 1.000 471 S CB -0.276 62.970 63.200 0.075 0.000 0.797 471 S HN 0.650 nan 8.310 nan 0.000 0.487 472 A N -0.531 122.395 122.820 0.177 0.000 1.997 472 A HA 0.221 4.542 4.320 0.001 0.000 0.212 472 A C 1.758 179.459 177.584 0.196 0.000 1.178 472 A CA 0.500 52.629 52.037 0.154 0.000 0.698 472 A CB -0.652 18.427 19.000 0.132 0.000 0.842 472 A HN 0.628 nan 8.150 nan 0.000 0.458 473 F N 0.724 120.759 119.950 0.142 0.000 2.293 473 F HA -0.043 4.485 4.527 0.001 0.000 0.300 473 F C 1.595 177.470 175.800 0.124 0.000 1.086 473 F CA 1.330 59.422 58.000 0.154 0.000 1.375 473 F CB -0.099 39.060 39.000 0.265 0.000 1.045 473 F HN 0.127 nan 8.300 nan 0.000 0.516 474 L N 0.150 121.464 121.223 0.151 0.000 2.068 474 L HA -0.139 4.202 4.340 0.001 0.000 0.204 474 L C 2.554 179.399 176.870 -0.043 0.000 1.076 474 L CA 0.865 55.719 54.840 0.024 0.000 0.753 474 L CB -0.714 41.414 42.059 0.115 0.000 0.910 474 L HN -0.088 nan 8.230 nan 0.000 0.439 475 K N 0.023 120.423 120.400 -0.002 0.000 2.103 475 K HA -0.132 4.188 4.320 0.001 0.000 0.207 475 K C 2.087 178.675 176.600 -0.020 0.000 1.048 475 K CA 1.109 57.376 56.287 -0.034 0.000 0.930 475 K CB -0.592 31.886 32.500 -0.037 0.000 0.716 475 K HN 0.160 nan 8.250 nan 0.000 0.444 476 V N 1.848 121.780 119.914 0.031 0.000 2.379 476 V HA -0.176 3.944 4.120 0.001 0.000 0.245 476 V C 2.233 178.337 176.094 0.016 0.000 1.044 476 V CA 2.117 64.485 62.300 0.114 0.000 1.036 476 V CB -0.372 31.494 31.823 0.073 0.000 0.664 476 V HN 0.407 nan 8.190 nan 0.000 0.453 477 S N -0.202 115.403 115.700 -0.158 0.000 2.558 477 S HA -0.050 4.420 4.470 0.001 0.000 0.217 477 S C 1.737 176.330 174.600 -0.012 0.000 0.975 477 S CA 0.672 58.785 58.200 -0.145 0.000 0.912 477 S CB -0.236 62.720 63.200 -0.406 0.000 0.776 477 S HN 0.649 nan 8.310 nan 0.000 0.526 478 S N 0.575 116.267 115.700 -0.012 0.000 2.720 478 S HA 0.174 4.644 4.470 0.001 0.000 0.222 478 S C 1.043 175.670 174.600 0.044 0.000 0.958 478 S CA 0.043 58.254 58.200 0.018 0.000 0.943 478 S CB -0.317 62.878 63.200 -0.009 0.000 0.779 478 S HN 0.351 nan 8.310 nan 0.000 0.526 479 V N -0.181 119.784 119.914 0.085 0.000 3.572 479 V HA 0.352 4.472 4.120 0.001 0.000 0.260 479 V C 0.581 176.755 176.094 0.133 0.000 1.324 479 V CA -0.456 61.907 62.300 0.105 0.000 1.068 479 V CB -0.592 31.328 31.823 0.161 0.000 0.837 479 V HN 0.623 nan 8.190 nan 0.000 0.450 480 F N 3.180 123.137 119.950 0.012 0.000 2.623 480 F HA 0.184 4.712 4.527 0.001 0.000 0.386 480 F C 0.333 176.146 175.800 0.022 0.000 1.068 480 F CA 0.577 58.586 58.000 0.015 0.000 1.265 480 F CB -0.032 38.971 39.000 0.005 0.000 1.026 480 F HN -0.011 nan 8.300 nan 0.000 0.568 481 K N 5.080 125.015 120.400 -0.775 0.000 2.498 481 K HA 0.082 4.402 4.320 0.001 0.000 0.254 481 K C 0.411 176.418 176.600 -0.989 0.000 0.933 481 K CA -0.851 55.010 56.287 -0.709 0.000 0.806 481 K CB 1.826 34.158 32.500 -0.279 0.000 1.301 481 K HN 0.585 nan 8.250 nan 0.000 0.432 482 D N 1.367 121.326 120.400 -0.735 0.000 2.191 482 D HA -0.200 4.440 4.640 0.001 0.000 0.195 482 D C 0.047 176.253 176.300 -0.156 0.000 1.003 482 D CA 1.435 55.200 54.000 -0.392 0.000 0.867 482 D CB 0.375 41.082 40.800 -0.154 0.000 0.926 482 D HN 0.482 nan 8.370 nan 0.000 0.450 483 E N -0.301 119.813 120.200 -0.144 0.000 2.585 483 E HA 0.076 4.427 4.350 0.001 0.000 0.252 483 E C 0.969 177.575 176.600 0.010 0.000 0.981 483 E CA 0.541 56.912 56.400 -0.049 0.000 0.943 483 E CB 0.571 30.240 29.700 -0.052 0.000 0.923 483 E HN 0.176 nan 8.360 nan 0.000 0.486 484 A N 4.153 126.993 122.820 0.034 0.000 1.935 484 A HA -0.390 3.930 4.320 0.001 0.000 0.224 484 A C 2.044 179.662 177.584 0.056 0.000 1.324 484 A CA 3.117 55.186 52.037 0.053 0.000 0.686 484 A CB -1.613 17.409 19.000 0.036 0.000 0.837 484 A HN 0.800 nan 8.150 nan 0.000 0.481 485 T N -0.676 113.900 114.554 0.036 0.000 2.529 485 T HA -0.181 4.170 4.350 0.001 0.000 0.261 485 T C 1.751 176.482 174.700 0.051 0.000 1.110 485 T CA 1.948 64.068 62.100 0.034 0.000 1.192 485 T CB -1.146 67.734 68.868 0.020 0.000 0.864 485 T HN 0.221 nan 8.240 nan 0.000 0.407 486 V N 2.076 122.020 119.914 0.050 0.000 2.594 486 V HA -0.168 3.952 4.120 0.001 0.000 0.253 486 V C 2.713 178.908 176.094 0.168 0.000 1.069 486 V CA 1.821 64.167 62.300 0.077 0.000 1.082 486 V CB -0.956 30.887 31.823 0.032 0.000 0.680 486 V HN 0.426 nan 8.190 nan 0.000 0.469 487 R N 0.161 120.785 120.500 0.207 0.000 2.070 487 R HA -0.122 4.219 4.340 0.001 0.000 0.227 487 R C 2.391 178.814 176.300 0.206 0.000 1.147 487 R CA 2.028 58.367 56.100 0.399 0.000 0.924 487 R CB -0.379 30.171 30.300 0.417 0.000 0.827 487 R HN 0.390 nan 8.270 nan 0.000 0.431 488 M N 0.484 120.161 119.600 0.128 0.000 2.279 488 M HA -0.101 4.379 4.480 0.001 0.000 0.264 488 M C 2.084 178.414 176.300 0.051 0.000 1.062 488 M CA 1.574 56.916 55.300 0.070 0.000 1.099 488 M CB -0.051 32.581 32.600 0.053 0.000 1.394 488 M HN 0.462 nan 8.290 nan 0.000 0.426 489 A N -0.465 122.390 122.820 0.058 0.000 1.865 489 A HA -0.152 4.169 4.320 0.001 0.000 0.217 489 A C 2.049 179.648 177.584 0.026 0.000 1.191 489 A CA 1.865 53.919 52.037 0.030 0.000 0.623 489 A CB -1.110 17.908 19.000 0.030 0.000 0.826 489 A HN 0.350 nan 8.150 nan 0.000 0.444 490 V N 0.394 120.345 119.914 0.062 0.000 2.343 490 V HA -0.329 3.792 4.120 0.001 0.000 0.247 490 V C 2.743 178.844 176.094 0.011 0.000 1.051 490 V CA 2.367 64.694 62.300 0.046 0.000 1.036 490 V CB -0.820 31.060 31.823 0.095 0.000 0.654 490 V HN 0.685 nan 8.190 nan 0.000 0.451 491 Q N -0.368 119.438 119.800 0.011 0.000 1.975 491 Q HA -0.287 4.053 4.340 0.001 0.000 0.205 491 Q C 1.977 177.988 176.000 0.019 0.000 0.990 491 Q CA 2.125 57.931 55.803 0.005 0.000 0.845 491 Q CB -0.524 28.216 28.738 0.003 0.000 0.913 491 Q HN 0.619 nan 8.270 nan 0.000 0.420 492 D N 0.935 121.343 120.400 0.014 0.000 2.182 492 D HA -0.138 4.502 4.640 0.001 0.000 0.201 492 D C 1.709 178.011 176.300 0.004 0.000 0.986 492 D CA 1.360 55.366 54.000 0.009 0.000 0.847 492 D CB -0.154 40.648 40.800 0.002 0.000 0.942 492 D HN 0.354 nan 8.370 nan 0.000 0.467 493 A N -0.081 122.738 122.820 -0.002 0.000 2.015 493 A HA -0.071 4.250 4.320 0.001 0.000 0.219 493 A C 2.218 179.812 177.584 0.016 0.000 1.163 493 A CA 0.850 52.879 52.037 -0.013 0.000 0.646 493 A CB -0.210 18.771 19.000 -0.031 0.000 0.806 493 A HN 0.183 nan 8.150 nan 0.000 0.448 494 V N -0.095 119.844 119.914 0.042 0.000 2.825 494 V HA -0.078 4.042 4.120 0.001 0.000 0.246 494 V C 1.670 177.827 176.094 0.105 0.000 1.068 494 V CA 1.452 63.815 62.300 0.106 0.000 1.088 494 V CB -0.351 31.566 31.823 0.157 0.000 0.733 494 V HN 0.450 nan 8.190 nan 0.000 0.468 495 D N 1.017 121.462 120.400 0.075 0.000 2.219 495 D HA -0.092 4.548 4.640 0.001 0.000 0.205 495 D C 2.131 178.460 176.300 0.047 0.000 0.970 495 D CA 1.468 55.511 54.000 0.072 0.000 0.851 495 D CB 0.000 40.830 40.800 0.049 0.000 0.943 495 D HN 0.459 nan 8.370 nan 0.000 0.488 496 A N 0.719 123.553 122.820 0.023 0.000 1.898 496 A HA -0.060 4.261 4.320 0.001 0.000 0.214 496 A C 2.124 179.691 177.584 -0.029 0.000 1.183 496 A CA 0.623 52.658 52.037 -0.004 0.000 0.622 496 A CB -0.565 18.427 19.000 -0.013 0.000 0.824 496 A HN 0.228 nan 8.150 nan 0.000 0.444 497 L N -1.314 119.894 121.223 -0.025 0.000 2.217 497 L HA -0.032 4.309 4.340 0.001 0.000 0.211 497 L C 2.096 178.852 176.870 -0.189 0.000 1.107 497 L CA 1.473 56.264 54.840 -0.080 0.000 0.783 497 L CB -0.310 41.739 42.059 -0.016 0.000 0.919 497 L HN 0.220 nan 8.230 nan 0.000 0.442 498 M N -1.157 118.375 119.600 -0.113 0.000 2.193 498 M HA -0.085 4.395 4.480 0.001 0.000 0.265 498 M C 2.193 178.431 176.300 -0.104 0.000 1.071 498 M CA 1.377 56.541 55.300 -0.228 0.000 1.140 498 M CB -1.074 31.576 32.600 0.083 0.000 1.369 498 M HN 0.329 nan 8.290 nan 0.000 0.423 499 Q N 0.236 120.077 119.800 0.070 0.000 1.975 499 Q HA -0.260 4.081 4.340 0.001 0.000 0.205 499 Q C 2.007 177.987 176.000 -0.034 0.000 0.990 499 Q CA 2.213 58.079 55.803 0.105 0.000 0.845 499 Q CB -0.311 28.456 28.738 0.048 0.000 0.913 499 Q HN 0.272 nan 8.270 nan 0.000 0.420 500 K N 0.771 121.108 120.400 -0.105 0.000 2.090 500 K HA -0.280 4.041 4.320 0.001 0.000 0.218 500 K C 1.648 178.091 176.600 -0.261 0.000 1.055 500 K CA 2.169 58.364 56.287 -0.153 0.000 0.941 500 K CB -0.640 31.765 32.500 -0.159 0.000 0.722 500 K HN 0.249 nan 8.250 nan 0.000 0.458 501 A N -1.151 121.359 122.820 -0.517 0.000 2.067 501 A HA 0.127 4.447 4.320 0.001 0.000 0.217 501 A C 1.955 179.084 177.584 -0.759 0.000 1.156 501 A CA 0.742 52.221 52.037 -0.929 0.000 0.683 501 A CB -0.543 17.363 19.000 -1.823 0.000 0.808 501 A HN 0.396 nan 8.150 nan 0.000 0.455 502 F N 0.571 120.305 119.950 -0.360 0.000 2.661 502 F HA -0.025 4.502 4.527 0.001 0.000 0.298 502 F C 1.123 176.891 175.800 -0.052 0.000 1.137 502 F CA 0.340 58.267 58.000 -0.121 0.000 1.454 502 F CB 0.249 39.197 39.000 -0.088 0.000 1.103 502 F HN 0.252 nan 8.300 nan 0.000 0.577 503 N N -0.748 117.992 118.700 0.067 0.000 2.234 503 N HA 0.024 4.764 4.740 0.001 0.000 0.227 503 N C -0.065 175.459 175.510 0.023 0.000 1.151 503 N CA 0.167 53.245 53.050 0.047 0.000 0.865 503 N CB 0.755 39.253 38.487 0.018 0.000 1.066 503 N HN -0.080 nan 8.380 nan 0.000 0.515 504 S N 0.043 115.754 115.700 0.018 0.000 2.438 504 S HA 0.245 4.715 4.470 0.001 0.000 0.316 504 S C 1.216 175.880 174.600 0.106 0.000 1.084 504 S CA -0.510 57.709 58.200 0.032 0.000 1.107 504 S CB 1.373 64.558 63.200 -0.026 0.000 0.981 504 S HN 0.148 nan 8.310 nan 0.000 0.466 505 S N 3.874 119.618 115.700 0.074 0.000 2.356 505 S HA -0.132 4.338 4.470 0.001 0.000 0.223 505 S C 2.013 176.659 174.600 0.078 0.000 1.032 505 S CA 2.183 60.426 58.200 0.071 0.000 1.005 505 S CB -0.730 62.495 63.200 0.043 0.000 0.867 505 S HN 1.008 nan 8.310 nan 0.000 0.449 506 S N -0.092 115.654 115.700 0.075 0.000 2.537 506 S HA 0.037 4.507 4.470 0.001 0.000 0.240 506 S C 0.396 175.053 174.600 0.095 0.000 0.981 506 S CA -0.087 58.152 58.200 0.066 0.000 0.948 506 S CB -0.761 62.473 63.200 0.056 0.000 0.759 506 S HN 0.476 nan 8.310 nan 0.000 0.531 507 F N 3.920 123.846 119.950 -0.039 0.000 2.444 507 F HA 0.430 4.958 4.527 0.001 0.000 0.360 507 F C 0.258 176.033 175.800 -0.042 0.000 1.106 507 F CA -1.604 56.355 58.000 -0.068 0.000 1.170 507 F CB 0.282 39.206 39.000 -0.127 0.000 1.113 507 F HN 0.028 nan 8.300 nan 0.000 0.521 508 N N 3.713 122.017 118.700 -0.661 0.000 2.719 508 N HA 0.010 4.750 4.740 0.001 0.000 0.243 508 N C 0.973 176.039 175.510 -0.739 0.000 1.104 508 N CA 0.388 53.139 53.050 -0.498 0.000 0.981 508 N CB 0.727 39.054 38.487 -0.265 0.000 1.290 508 N HN 0.708 nan 8.380 nan 0.000 0.513 509 S N 2.738 118.068 115.700 -0.616 0.000 2.402 509 S HA -0.200 4.271 4.470 0.001 0.000 0.233 509 S C 1.609 176.165 174.600 -0.073 0.000 1.030 509 S CA 1.046 59.066 58.200 -0.301 0.000 1.003 509 S CB -0.146 63.109 63.200 0.092 0.000 0.813 509 S HN 0.490 nan 8.310 nan 0.000 0.477 510 N N 1.395 120.039 118.700 -0.092 0.000 2.051 510 N HA -0.014 4.727 4.740 0.001 0.000 0.192 510 N C 1.805 177.282 175.510 -0.055 0.000 1.049 510 N CA 1.963 54.986 53.050 -0.046 0.000 0.845 510 N CB -1.020 37.437 38.487 -0.050 0.000 1.031 510 N HN 0.398 nan 8.380 nan 0.000 0.425 511 T N 0.351 114.852 114.554 -0.089 0.000 2.822 511 T HA -0.152 4.198 4.350 0.001 0.000 0.270 511 T C 1.408 176.082 174.700 -0.043 0.000 1.064 511 T CA 0.815 62.871 62.100 -0.073 0.000 1.131 511 T CB -0.406 68.414 68.868 -0.081 0.000 0.858 511 T HN 0.191 nan 8.240 nan 0.000 0.483 512 F N 1.590 121.412 119.950 -0.214 0.000 1.999 512 F HA 0.005 4.532 4.527 0.001 0.000 0.293 512 F C 2.067 177.805 175.800 -0.103 0.000 1.173 512 F CA 0.939 58.845 58.000 -0.157 0.000 1.162 512 F CB -0.757 38.131 39.000 -0.186 0.000 0.981 512 F HN -0.072 nan 8.300 nan 0.000 0.479 513 L N 0.307 121.462 121.223 -0.114 0.000 2.054 513 L HA -0.354 3.986 4.340 0.001 0.000 0.220 513 L C 2.359 179.087 176.870 -0.238 0.000 1.081 513 L CA 2.660 57.376 54.840 -0.207 0.000 0.780 513 L CB -2.020 40.020 42.059 -0.031 0.000 0.893 513 L HN 0.320 nan 8.230 nan 0.000 0.438 514 T N -1.398 113.063 114.554 -0.156 0.000 2.803 514 T HA -0.208 4.143 4.350 0.001 0.000 0.269 514 T C 2.008 176.599 174.700 -0.181 0.000 1.052 514 T CA 1.353 63.369 62.100 -0.140 0.000 1.136 514 T CB -0.129 68.681 68.868 -0.096 0.000 0.864 514 T HN 0.117 nan 8.240 nan 0.000 0.467 515 R N -0.046 120.323 120.500 -0.219 0.000 2.276 515 R HA 0.271 4.612 4.340 0.001 0.000 0.196 515 R C 1.816 177.966 176.300 -0.249 0.000 0.961 515 R CA 0.251 56.219 56.100 -0.219 0.000 1.024 515 R CB -0.417 29.813 30.300 -0.116 0.000 0.940 515 R HN 0.246 nan 8.270 nan 0.000 0.480 516 L N -0.056 120.961 121.223 -0.343 0.000 2.022 516 L HA 0.048 4.388 4.340 0.001 0.000 0.204 516 L C 1.598 178.378 176.870 -0.150 0.000 1.076 516 L CA 1.624 56.292 54.840 -0.288 0.000 0.749 516 L CB -0.542 41.224 42.059 -0.489 0.000 0.903 516 L HN 0.167 nan 8.230 nan 0.000 0.439 517 L N -1.211 119.916 121.223 -0.159 0.000 2.270 517 L HA -0.257 4.083 4.340 0.001 0.000 0.217 517 L C 2.212 179.030 176.870 -0.087 0.000 1.107 517 L CA 0.762 55.544 54.840 -0.097 0.000 0.772 517 L CB -0.659 41.344 42.059 -0.093 0.000 0.902 517 L HN 0.210 nan 8.230 nan 0.000 0.439 518 V N -1.745 118.080 119.914 -0.149 0.000 2.374 518 V HA -0.165 3.955 4.120 0.001 0.000 0.241 518 V C 1.852 177.875 176.094 -0.118 0.000 1.034 518 V CA 1.059 63.254 62.300 -0.176 0.000 1.037 518 V CB -0.520 31.119 31.823 -0.307 0.000 0.682 518 V HN 0.396 nan 8.190 nan 0.000 0.463 519 H N -0.741 118.318 119.070 -0.019 0.000 2.611 519 H HA 0.224 4.781 4.556 0.001 0.000 0.283 519 H C 1.200 176.536 175.328 0.014 0.000 1.075 519 H CA 0.575 56.624 56.048 0.001 0.000 1.184 519 H CB -0.037 29.729 29.762 0.005 0.000 1.294 519 H HN 0.360 nan 8.280 nan 0.000 0.619 520 M N -1.546 118.109 119.600 0.091 0.000 2.313 520 M HA 0.198 4.679 4.480 0.001 0.000 0.400 520 M C 0.956 177.288 176.300 0.053 0.000 0.989 520 M CA 0.312 55.656 55.300 0.074 0.000 0.977 520 M CB 0.891 33.526 32.600 0.057 0.000 1.808 520 M HN 0.266 nan 8.290 nan 0.000 0.613 521 G N 1.541 110.366 108.800 0.041 0.000 2.200 521 G HA2 -0.309 3.651 3.960 0.001 0.000 0.268 521 G HA3 -0.309 3.651 3.960 0.001 0.000 0.268 521 G C 0.476 175.391 174.900 0.025 0.000 0.986 521 G CA 1.009 46.129 45.100 0.034 0.000 0.677 521 G HN 0.523 nan 8.290 nan 0.000 0.532 522 L N -1.492 119.739 121.223 0.014 0.000 2.492 522 L HA 0.462 4.802 4.340 0.001 0.000 0.223 522 L C 0.939 177.807 176.870 -0.002 0.000 1.132 522 L CA 0.455 55.303 54.840 0.012 0.000 0.850 522 L CB 0.220 42.281 42.059 0.004 0.000 0.966 522 L HN 0.290 nan 8.230 nan 0.000 0.454 523 L N -0.254 120.959 121.223 -0.018 0.000 2.431 523 L HA 0.456 4.796 4.340 0.001 0.000 0.266 523 L C -0.606 176.245 176.870 -0.031 0.000 0.978 523 L CA -0.428 54.395 54.840 -0.028 0.000 0.822 523 L CB 1.159 43.188 42.059 -0.049 0.000 1.310 523 L HN -0.065 nan 8.230 nan 0.000 0.409 524 K N 2.238 122.626 120.400 -0.021 0.000 1.009 524 K HA -0.246 4.075 4.320 0.001 0.000 0.792 524 K C 0.581 177.178 176.600 -0.004 0.000 2.000 524 K CA 1.212 57.489 56.287 -0.018 0.000 1.316 524 K CB -1.414 31.065 32.500 -0.035 0.000 2.454 524 K HN 1.393 nan 8.250 nan 0.000 0.347 525 S N -1.681 114.020 115.700 0.002 0.000 1.283 525 S HA -0.193 4.277 4.470 0.001 0.000 0.252 525 S C -0.187 174.422 174.600 0.016 0.000 0.639 525 S CA 1.159 59.367 58.200 0.015 0.000 1.038 525 S CB -1.223 61.989 63.200 0.021 0.000 1.062 525 S HN 1.277 nan 8.310 nan 0.000 0.489 526 E N 0.716 120.924 120.200 0.014 0.000 2.388 526 E HA 0.417 4.767 4.350 0.001 0.000 0.281 526 E C -1.855 174.754 176.600 0.014 0.000 1.046 526 E CA -0.574 55.835 56.400 0.015 0.000 0.825 526 E CB 0.655 30.367 29.700 0.020 0.000 1.243 526 E HN 0.012 nan 8.360 nan 0.000 0.438 527 D N 2.202 122.610 120.400 0.013 0.000 2.662 527 D HA 0.028 4.668 4.640 0.001 0.000 0.228 527 D C 0.725 177.036 176.300 0.018 0.000 1.090 527 D CA 0.281 54.288 54.000 0.012 0.000 1.118 527 D CB 0.081 40.888 40.800 0.010 0.000 1.129 527 D HN 0.443 nan 8.370 nan 0.000 0.472 528 K N 0.047 120.459 120.400 0.020 0.000 2.107 528 K HA -0.201 4.120 4.320 0.001 0.000 0.211 528 K C 1.869 178.490 176.600 0.035 0.000 1.049 528 K CA 1.347 57.651 56.287 0.028 0.000 0.927 528 K CB 0.256 32.774 32.500 0.029 0.000 0.714 528 K HN 0.206 nan 8.250 nan 0.000 0.452 529 V N 1.148 121.079 119.914 0.028 0.000 2.223 529 V HA -0.292 3.829 4.120 0.001 0.000 0.244 529 V C 2.287 178.400 176.094 0.033 0.000 1.045 529 V CA 2.062 64.380 62.300 0.031 0.000 1.000 529 V CB -0.623 31.208 31.823 0.014 0.000 0.635 529 V HN 0.386 nan 8.190 nan 0.000 0.445 530 K N 0.635 121.047 120.400 0.020 0.000 2.107 530 K HA -0.308 4.012 4.320 0.001 0.000 0.211 530 K C 2.091 178.711 176.600 0.033 0.000 1.049 530 K CA 2.081 58.379 56.287 0.018 0.000 0.927 530 K CB -0.435 32.072 32.500 0.012 0.000 0.714 530 K HN 0.432 nan 8.250 nan 0.000 0.452 531 A N 1.868 124.710 122.820 0.036 0.000 1.841 531 A HA -0.170 4.151 4.320 0.001 0.000 0.216 531 A C 2.064 179.688 177.584 0.067 0.000 1.199 531 A CA 1.777 53.840 52.037 0.042 0.000 0.621 531 A CB -0.652 18.369 19.000 0.035 0.000 0.835 531 A HN 0.359 nan 8.150 nan 0.000 0.445 532 I N 0.294 120.916 120.570 0.086 0.000 2.300 532 I HA -0.326 3.844 4.170 0.001 0.000 0.252 532 I C 2.807 179.074 176.117 0.251 0.000 1.119 532 I CA 1.637 63.027 61.300 0.150 0.000 1.384 532 I CB -1.766 36.342 38.000 0.181 0.000 1.062 532 I HN 0.396 nan 8.210 nan 0.000 0.426 533 A N 1.198 124.106 122.820 0.145 0.000 1.930 533 A HA -0.171 4.150 4.320 0.001 0.000 0.217 533 A C 1.961 179.611 177.584 0.111 0.000 1.175 533 A CA 1.583 53.677 52.037 0.094 0.000 0.627 533 A CB -0.577 18.428 19.000 0.009 0.000 0.815 533 A HN 0.432 nan 8.150 nan 0.000 0.443 534 N N -0.167 118.584 118.700 0.084 0.000 2.494 534 N HA 0.066 4.806 4.740 0.001 0.000 0.182 534 N C 1.343 176.896 175.510 0.072 0.000 1.076 534 N CA 0.610 53.699 53.050 0.064 0.000 0.908 534 N CB -0.113 38.397 38.487 0.039 0.000 0.967 534 N HN 0.513 nan 8.380 nan 0.000 0.449 535 L N -1.262 120.018 121.223 0.095 0.000 2.253 535 L HA 0.042 4.382 4.340 0.001 0.000 0.205 535 L C 1.654 178.559 176.870 0.058 0.000 1.078 535 L CA 0.296 55.166 54.840 0.050 0.000 0.805 535 L CB -0.513 41.553 42.059 0.010 0.000 0.963 535 L HN -0.033 nan 8.230 nan 0.000 0.459 536 Y N 1.370 121.665 120.300 -0.008 0.000 2.073 536 Y HA -0.366 4.184 4.550 0.001 0.000 0.270 536 Y C 2.499 178.392 175.900 -0.012 0.000 1.226 536 Y CA 2.083 60.177 58.100 -0.009 0.000 1.117 536 Y CB -0.905 37.550 38.460 -0.008 0.000 0.939 536 Y HN 0.170 nan 8.280 nan 0.000 0.504 537 G N -1.485 107.404 108.800 0.150 0.000 2.454 537 G HA2 -0.148 3.812 3.960 0.001 0.000 0.214 537 G HA3 -0.148 3.812 3.960 0.001 0.000 0.214 537 G C -0.626 174.292 174.900 0.030 0.000 1.217 537 G CA 0.915 46.059 45.100 0.074 0.000 0.799 537 G HN 0.269 nan 8.290 nan 0.000 0.538 538 P HA -0.095 nan 4.420 nan 0.000 0.217 538 P C 1.868 179.161 177.300 -0.011 0.000 1.148 538 P CA 0.527 63.632 63.100 0.008 0.000 0.834 538 P CB 0.013 31.718 31.700 0.007 0.000 0.783 539 L N -1.258 119.950 121.223 -0.025 0.000 2.395 539 L HA 0.026 4.366 4.340 0.001 0.000 0.218 539 L C 1.651 178.490 176.870 -0.052 0.000 1.130 539 L CA 1.576 56.383 54.840 -0.055 0.000 0.826 539 L CB -0.828 41.174 42.059 -0.094 0.000 0.941 539 L HN 0.103 nan 8.230 nan 0.000 0.451 540 M N -1.109 118.472 119.600 -0.032 0.000 2.435 540 M HA 0.015 4.495 4.480 0.001 0.000 0.265 540 M C 1.872 178.170 176.300 -0.004 0.000 1.104 540 M CA 1.232 56.517 55.300 -0.025 0.000 1.140 540 M CB -0.185 32.405 32.600 -0.017 0.000 1.372 540 M HN 0.187 nan 8.290 nan 0.000 0.456 541 A N 0.887 123.711 122.820 0.006 0.000 1.861 541 A HA -0.056 4.265 4.320 0.001 0.000 0.212 541 A C 1.925 179.540 177.584 0.051 0.000 1.199 541 A CA 1.040 53.104 52.037 0.044 0.000 0.613 541 A CB -1.019 18.002 19.000 0.035 0.000 0.846 541 A HN 0.501 nan 8.150 nan 0.000 0.446 542 L N 0.488 121.707 121.223 -0.007 0.000 2.131 542 L HA -0.098 4.243 4.340 0.001 0.000 0.210 542 L C 1.481 178.284 176.870 -0.112 0.000 1.092 542 L CA 2.275 57.077 54.840 -0.063 0.000 0.759 542 L CB -0.954 41.070 42.059 -0.058 0.000 0.903 542 L HN 0.369 nan 8.230 nan 0.000 0.435 543 N N -1.925 116.736 118.700 -0.064 0.000 2.494 543 N HA -0.139 4.602 4.740 0.001 0.000 0.182 543 N C 1.594 177.072 175.510 -0.055 0.000 1.076 543 N CA 0.780 53.785 53.050 -0.075 0.000 0.908 543 N CB -0.033 38.424 38.487 -0.051 0.000 0.967 543 N HN 0.631 nan 8.380 nan 0.000 0.449 544 H N -0.220 118.766 119.070 -0.142 0.000 2.316 544 H HA 0.161 4.718 4.556 0.001 0.000 0.314 544 H C 2.076 177.270 175.328 -0.223 0.000 1.057 544 H CA 1.414 57.385 56.048 -0.128 0.000 1.402 544 H CB -0.404 29.322 29.762 -0.060 0.000 1.443 544 H HN 0.037 nan 8.280 nan 0.000 0.559 545 M N 0.627 120.038 119.600 -0.315 0.000 2.308 545 M HA -0.291 4.190 4.480 0.001 0.000 0.257 545 M C 2.223 177.959 176.300 -0.940 0.000 1.070 545 M CA 3.384 58.354 55.300 -0.550 0.000 1.080 545 M CB -0.519 31.872 32.600 -0.349 0.000 1.274 545 M HN 0.320 nan 8.290 nan 0.000 0.434 546 V N -0.772 118.512 119.914 -1.049 0.000 2.277 546 V HA -0.370 3.750 4.120 0.001 0.000 0.255 546 V C 1.831 177.581 176.094 -0.573 0.000 1.074 546 V CA 2.563 64.190 62.300 -1.123 0.000 1.058 546 V CB -1.917 29.577 31.823 -0.548 0.000 0.656 546 V HN 0.763 nan 8.190 nan 0.000 0.449 547 Q N -0.109 119.444 119.800 -0.413 0.000 2.482 547 Q HA 0.073 4.413 4.340 0.001 0.000 0.209 547 Q C 0.693 176.520 176.000 -0.288 0.000 0.961 547 Q CA 0.168 55.816 55.803 -0.259 0.000 0.945 547 Q CB -0.099 28.537 28.738 -0.171 0.000 1.012 547 Q HN 0.668 nan 8.270 nan 0.000 0.515 548 Q N 1.367 120.881 119.800 -0.475 0.000 2.306 548 Q HA -0.021 4.320 4.340 0.001 0.000 0.241 548 Q C 0.781 176.583 176.000 -0.329 0.000 0.948 548 Q CA 0.151 55.664 55.803 -0.483 0.000 0.886 548 Q CB 0.841 29.026 28.738 -0.922 0.000 1.227 548 Q HN 0.290 nan 8.270 nan 0.000 0.457 549 D N 0.985 121.294 120.400 -0.151 0.000 2.117 549 D HA -0.228 4.412 4.640 0.001 0.000 0.197 549 D C 1.167 177.467 176.300 0.001 0.000 0.987 549 D CA 1.381 55.361 54.000 -0.033 0.000 0.829 549 D CB -0.554 40.268 40.800 0.037 0.000 0.961 549 D HN 0.733 nan 8.370 nan 0.000 0.460 550 Y N -0.718 119.613 120.300 0.053 0.000 2.570 550 Y HA 0.332 4.882 4.550 0.001 0.000 0.358 550 Y C -0.541 175.447 175.900 0.148 0.000 1.185 550 Y CA -1.191 56.951 58.100 0.069 0.000 1.299 550 Y CB -1.269 37.221 38.460 0.050 0.000 1.219 550 Y HN -0.188 nan 8.280 nan 0.000 0.482 551 F N 4.500 124.300 119.950 -0.249 0.000 2.445 551 F HA 0.541 5.068 4.527 0.001 0.000 0.348 551 F C -2.377 173.372 175.800 -0.086 0.000 1.125 551 F CA -3.978 53.901 58.000 -0.201 0.000 0.983 551 F CB 1.001 39.813 39.000 -0.312 0.000 1.198 551 F HN -0.025 nan 8.300 nan 0.000 0.436 552 P HA -0.093 nan 4.420 nan 0.000 0.255 552 P C 0.019 177.137 177.300 -0.304 0.000 1.161 552 P CA 0.340 63.259 63.100 -0.302 0.000 0.768 552 P CB 0.490 31.999 31.700 -0.320 0.000 0.746 553 K N 2.411 122.730 120.400 -0.135 0.000 2.520 553 K HA -0.124 4.197 4.320 0.001 0.000 0.197 553 K C 1.896 178.442 176.600 -0.089 0.000 1.043 553 K CA 1.105 57.348 56.287 -0.074 0.000 0.944 553 K CB -0.227 32.252 32.500 -0.035 0.000 0.770 553 K HN 0.485 nan 8.250 nan 0.000 0.480 554 A N 1.643 124.381 122.820 -0.137 0.000 1.845 554 A HA -0.138 4.182 4.320 0.001 0.000 0.215 554 A C 2.060 179.585 177.584 -0.099 0.000 1.195 554 A CA 1.209 53.180 52.037 -0.109 0.000 0.616 554 A CB -0.573 18.355 19.000 -0.119 0.000 0.832 554 A HN 0.208 nan 8.150 nan 0.000 0.443 555 L N -0.707 120.406 121.223 -0.182 0.000 2.201 555 L HA -0.092 4.248 4.340 0.001 0.000 0.212 555 L C 2.945 179.843 176.870 0.046 0.000 1.105 555 L CA 0.704 55.487 54.840 -0.094 0.000 0.775 555 L CB -0.940 40.982 42.059 -0.228 0.000 0.913 555 L HN 0.410 nan 8.230 nan 0.000 0.440 556 A N 1.564 124.419 122.820 0.058 0.000 1.929 556 A HA -0.200 4.121 4.320 0.001 0.000 0.221 556 A C 0.249 177.886 177.584 0.088 0.000 1.211 556 A CA 2.539 54.655 52.037 0.132 0.000 0.657 556 A CB -1.850 17.203 19.000 0.089 0.000 0.827 556 A HN 0.404 nan 8.150 nan 0.000 0.462 557 P HA 0.073 nan 4.420 nan 0.000 0.252 557 P C 1.438 178.772 177.300 0.056 0.000 1.218 557 P CA 0.702 63.828 63.100 0.043 0.000 0.807 557 P CB 0.091 31.801 31.700 0.018 0.000 1.072 558 L N 0.054 121.320 121.223 0.070 0.000 2.034 558 L HA -0.008 4.333 4.340 0.001 0.000 0.203 558 L C 2.315 179.321 176.870 0.226 0.000 1.074 558 L CA 1.466 56.370 54.840 0.106 0.000 0.748 558 L CB -1.767 40.355 42.059 0.105 0.000 0.905 558 L HN -0.193 nan 8.230 nan 0.000 0.439 559 L N -0.287 121.067 121.223 0.218 0.000 1.971 559 L HA -0.219 4.122 4.340 0.001 0.000 0.215 559 L C 2.429 179.416 176.870 0.194 0.000 1.072 559 L CA 2.382 57.351 54.840 0.216 0.000 0.758 559 L CB -1.104 41.058 42.059 0.172 0.000 0.889 559 L HN 0.514 nan 8.230 nan 0.000 0.433 560 L N 0.413 121.715 121.223 0.132 0.000 1.989 560 L HA -0.108 4.233 4.340 0.001 0.000 0.211 560 L C 2.137 179.071 176.870 0.106 0.000 1.071 560 L CA 2.244 57.140 54.840 0.094 0.000 0.749 560 L CB -1.244 40.852 42.059 0.062 0.000 0.890 560 L HN 0.286 nan 8.230 nan 0.000 0.431 561 A N -2.113 120.765 122.820 0.096 0.000 2.236 561 A HA -0.009 4.312 4.320 0.001 0.000 0.214 561 A C 1.500 179.138 177.584 0.091 0.000 1.287 561 A CA 0.567 52.640 52.037 0.061 0.000 0.909 561 A CB -1.096 17.911 19.000 0.012 0.000 0.839 561 A HN 0.573 nan 8.150 nan 0.000 0.486 562 F N -0.750 119.203 119.950 0.004 0.000 2.667 562 F HA 0.123 4.650 4.527 0.001 0.000 0.288 562 F C 1.259 177.060 175.800 0.002 0.000 1.086 562 F CA 0.490 58.493 58.000 0.005 0.000 1.297 562 F CB 0.712 39.719 39.000 0.012 0.000 1.059 562 F HN 0.078 nan 8.300 nan 0.000 0.624 563 V N -0.821 119.238 119.914 0.242 0.000 3.021 563 V HA 0.384 4.505 4.120 0.001 0.000 0.385 563 V C 0.163 176.310 176.094 0.088 0.000 1.303 563 V CA 0.753 63.124 62.300 0.119 0.000 1.471 563 V CB -0.881 30.969 31.823 0.045 0.000 1.419 563 V HN 0.268 nan 8.190 nan 0.000 0.551 564 T N -1.841 112.775 114.554 0.102 0.000 3.029 564 T HA 0.206 4.557 4.350 0.001 0.000 0.256 564 T C 0.682 175.404 174.700 0.036 0.000 0.914 564 T CA -0.376 61.754 62.100 0.051 0.000 0.880 564 T CB 0.451 69.344 68.868 0.041 0.000 1.246 564 T HN 0.378 nan 8.240 nan 0.000 0.523 565 K N 2.938 123.372 120.400 0.057 0.000 2.414 565 K HA 0.146 4.466 4.320 0.001 0.000 0.272 565 K C -1.650 174.966 176.600 0.027 0.000 0.993 565 K CA -1.980 54.325 56.287 0.031 0.000 0.964 565 K CB 0.500 33.026 32.500 0.043 0.000 0.925 565 K HN 0.044 nan 8.250 nan 0.000 0.487 566 P HA -0.231 nan 4.420 nan 0.000 0.217 566 P C 0.816 178.121 177.300 0.007 0.000 1.148 566 P CA 1.275 64.374 63.100 -0.002 0.000 0.828 566 P CB 0.177 31.869 31.700 -0.013 0.000 0.783 567 N N -0.216 118.497 118.700 0.022 0.000 2.609 567 N HA -0.079 4.661 4.740 0.001 0.000 0.190 567 N C 1.331 176.862 175.510 0.035 0.000 1.157 567 N CA 0.775 53.842 53.050 0.028 0.000 0.918 567 N CB 0.034 38.544 38.487 0.038 0.000 0.978 567 N HN 0.111 nan 8.380 nan 0.000 0.448 568 S N -1.880 113.842 115.700 0.038 0.000 2.631 568 S HA 0.377 4.847 4.470 0.001 0.000 0.246 568 S C 1.283 175.894 174.600 0.019 0.000 1.068 568 S CA 0.291 58.513 58.200 0.036 0.000 0.995 568 S CB 0.184 63.423 63.200 0.066 0.000 0.944 568 S HN 0.348 nan 8.310 nan 0.000 0.529 569 A N 1.392 124.218 122.820 0.011 0.000 1.944 569 A HA 0.518 4.838 4.320 0.001 0.000 0.207 569 A C 0.596 178.165 177.584 -0.026 0.000 1.265 569 A CA -0.021 52.012 52.037 -0.006 0.000 0.712 569 A CB -0.422 18.573 19.000 -0.007 0.000 0.915 569 A HN 0.436 nan 8.150 nan 0.000 0.470 570 L N 2.258 123.462 121.223 -0.032 0.000 2.654 570 L HA 0.018 4.358 4.340 0.001 0.000 0.271 570 L C -0.233 176.613 176.870 -0.040 0.000 1.169 570 L CA 0.258 55.063 54.840 -0.058 0.000 0.947 570 L CB -0.081 41.946 42.059 -0.054 0.000 1.232 570 L HN 0.440 nan 8.230 nan 0.000 0.486 571 E N 1.687 121.856 120.200 -0.051 0.000 2.167 571 E HA 0.077 4.428 4.350 0.001 0.000 0.284 571 E C 0.544 177.163 176.600 0.031 0.000 1.016 571 E CA -0.203 56.194 56.400 -0.005 0.000 0.817 571 E CB 1.595 31.294 29.700 -0.001 0.000 1.080 571 E HN 0.656 nan 8.360 nan 0.000 0.397 572 S N 2.460 118.199 115.700 0.067 0.000 2.310 572 S HA -0.139 4.332 4.470 0.001 0.000 0.201 572 S C 1.890 176.611 174.600 0.202 0.000 1.032 572 S CA 1.364 59.637 58.200 0.122 0.000 0.993 572 S CB -0.372 62.883 63.200 0.092 0.000 0.970 572 S HN 0.483 nan 8.310 nan 0.000 0.446 573 S N 1.536 117.323 115.700 0.145 0.000 2.489 573 S HA 0.006 4.476 4.470 0.001 0.000 0.228 573 S C 1.893 176.581 174.600 0.148 0.000 0.995 573 S CA 1.012 59.293 58.200 0.135 0.000 0.934 573 S CB -0.791 62.463 63.200 0.090 0.000 0.771 573 S HN 0.812 nan 8.310 nan 0.000 0.522 574 S N 0.033 115.828 115.700 0.158 0.000 2.607 574 S HA 0.159 4.629 4.470 0.001 0.000 0.224 574 S C 1.078 175.813 174.600 0.225 0.000 0.969 574 S CA -0.124 58.176 58.200 0.167 0.000 0.927 574 S CB -0.791 62.474 63.200 0.108 0.000 0.772 574 S HN 0.697 nan 8.310 nan 0.000 0.533 575 F N 1.252 121.237 119.950 0.058 0.000 2.514 575 F HA 0.477 5.004 4.527 0.001 0.000 0.281 575 F C 2.288 178.149 175.800 0.102 0.000 1.060 575 F CA 0.329 58.360 58.000 0.051 0.000 1.397 575 F CB -0.461 38.556 39.000 0.028 0.000 1.129 575 F HN 0.241 nan 8.300 nan 0.000 0.620 576 A N 1.781 124.574 122.820 -0.046 0.000 1.851 576 A HA -0.245 4.076 4.320 0.001 0.000 0.216 576 A C 2.306 179.839 177.584 -0.085 0.000 1.195 576 A CA 2.058 53.996 52.037 -0.165 0.000 0.622 576 A CB -1.211 17.786 19.000 -0.005 0.000 0.831 576 A HN 0.507 nan 8.150 nan 0.000 0.444 577 R N -1.440 119.079 120.500 0.032 0.000 2.134 577 R HA -0.298 4.042 4.340 0.001 0.000 0.248 577 R C 2.091 178.421 176.300 0.050 0.000 1.143 577 R CA 2.465 58.597 56.100 0.054 0.000 0.957 577 R CB -0.520 29.845 30.300 0.108 0.000 0.867 577 R HN 0.705 nan 8.270 nan 0.000 0.441 578 H N -0.930 118.130 119.070 -0.016 0.000 2.357 578 H HA -0.012 4.544 4.556 0.001 0.000 0.301 578 H C 2.306 177.611 175.328 -0.038 0.000 1.082 578 H CA 1.743 57.795 56.048 0.005 0.000 1.342 578 H CB -0.213 29.580 29.762 0.052 0.000 1.389 578 H HN 0.174 nan 8.280 nan 0.000 0.511 579 S N -0.476 115.201 115.700 -0.038 0.000 2.400 579 S HA -0.129 4.341 4.470 0.001 0.000 0.232 579 S C 2.109 176.676 174.600 -0.055 0.000 1.025 579 S CA 0.933 59.066 58.200 -0.111 0.000 0.993 579 S CB -0.347 62.662 63.200 -0.319 0.000 0.808 579 S HN 0.338 nan 8.310 nan 0.000 0.478 580 L N 0.802 121.992 121.223 -0.054 0.000 1.973 580 L HA -0.029 4.312 4.340 0.001 0.000 0.208 580 L C 2.342 179.199 176.870 -0.022 0.000 1.073 580 L CA 1.345 56.162 54.840 -0.038 0.000 0.746 580 L CB -0.423 41.612 42.059 -0.040 0.000 0.891 580 L HN 0.351 nan 8.230 nan 0.000 0.433 581 L N -0.642 120.571 121.223 -0.017 0.000 2.010 581 L HA -0.345 3.996 4.340 0.001 0.000 0.219 581 L C 2.827 179.783 176.870 0.144 0.000 1.077 581 L CA 1.475 56.337 54.840 0.037 0.000 0.773 581 L CB -0.980 41.108 42.059 0.048 0.000 0.892 581 L HN 0.462 nan 8.230 nan 0.000 0.436 582 Q N -0.360 119.504 119.800 0.107 0.000 2.103 582 Q HA -0.304 4.037 4.340 0.001 0.000 0.213 582 Q C 2.173 178.242 176.000 0.116 0.000 1.008 582 Q CA 2.809 58.682 55.803 0.117 0.000 0.879 582 Q CB -1.019 27.760 28.738 0.068 0.000 0.946 582 Q HN 0.746 nan 8.270 nan 0.000 0.413 583 T N -1.058 113.528 114.554 0.054 0.000 2.942 583 T HA 0.007 4.358 4.350 0.001 0.000 0.265 583 T C 1.974 176.668 174.700 -0.010 0.000 1.062 583 T CA 0.222 62.338 62.100 0.025 0.000 1.139 583 T CB -0.114 68.755 68.868 0.002 0.000 0.883 583 T HN 0.024 nan 8.240 nan 0.000 0.468 584 L N 0.125 121.304 121.223 -0.073 0.000 2.129 584 L HA -0.047 4.294 4.340 0.001 0.000 0.212 584 L C 1.940 178.640 176.870 -0.283 0.000 1.087 584 L CA 1.819 56.528 54.840 -0.219 0.000 0.757 584 L CB -1.332 40.506 42.059 -0.368 0.000 0.896 584 L HN 0.429 nan 8.230 nan 0.000 0.434 585 Y N 0.548 120.836 120.300 -0.021 0.000 2.466 585 Y HA 0.038 4.588 4.550 0.001 0.000 0.272 585 Y C 0.802 176.696 175.900 -0.011 0.000 1.169 585 Y CA -0.875 57.215 58.100 -0.016 0.000 1.285 585 Y CB 0.106 38.556 38.460 -0.018 0.000 1.078 585 Y HN 0.157 nan 8.280 nan 0.000 0.523 586 K N 0.349 120.802 120.400 0.088 0.000 5.530 586 K HA -0.214 4.106 4.320 0.001 0.000 0.493 586 K C -0.548 176.092 176.600 0.067 0.000 1.192 586 K CA 0.853 57.173 56.287 0.055 0.000 1.270 586 K CB -2.249 30.266 32.500 0.024 0.000 1.888 586 K HN 0.283 nan 8.250 nan 0.000 0.326 587 V N 0.000 119.951 119.914 0.062 0.000 2.409 587 V HA 0.000 4.120 4.120 0.001 0.000 0.244 587 V CA 0.000 62.331 62.300 0.052 0.000 1.235 587 V CB 0.000 31.846 31.823 0.039 0.000 1.184 587 V HN 0.000 nan 8.190 nan 0.000 0.556