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 3dxb_1_E DATA FIRST_RESID 347 DATA SEQUENCE KIIHLTDDSF DTDVLKADGA ILVDFWAEWC GPCKMIAPIL DEIADEYQGK DATA SEQUENCE LTVAKLNIDQ NPGTAPKYGI RGIPTLLLFK NGEVAATKVG ALSKGQLKEF DATA SEQUENCE LDANLAGSAM ESTVMVLRNM VDPKDIDDDL EGEVTEECGK FGAVNRVIIY DATA SEQUENCE QEKQGEEEDA EIIVKIFVEF SIASETHKAI QALNGRWFAG RKVVAEVYDQ DATA SEQUENCE ERFDNSDLSA 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 347 K HA 0.000 nan 4.320 nan 0.000 0.191 347 K C 0.000 176.573 176.600 -0.045 0.000 0.988 347 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 347 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 348 I N 3.708 124.237 120.570 -0.069 0.000 2.371 348 I HA 0.239 4.415 4.170 0.010 0.000 0.290 348 I C 0.133 176.125 176.117 -0.209 0.000 1.028 348 I CA -0.433 60.767 61.300 -0.167 0.000 1.345 348 I CB 0.903 38.757 38.000 -0.243 0.000 1.407 348 I HN 0.289 nan 8.210 nan 0.000 0.501 349 I N 6.521 126.970 120.570 -0.202 0.000 2.496 349 I HA 0.062 4.238 4.170 0.010 0.000 0.285 349 I C 0.253 176.210 176.117 -0.266 0.000 1.080 349 I CA -0.073 61.138 61.300 -0.148 0.000 1.404 349 I CB 0.148 38.081 38.000 -0.111 0.000 1.403 349 I HN 0.460 nan 8.210 nan 0.000 0.539 350 H N 7.390 126.456 119.070 -0.007 0.000 2.488 350 H HA 0.455 5.017 4.556 0.010 0.000 0.322 350 H C -0.450 174.899 175.328 0.036 0.000 1.078 350 H CA -0.545 55.524 56.048 0.036 0.000 1.260 350 H CB 1.410 31.212 29.762 0.066 0.000 1.425 350 H HN 0.363 nan 8.280 nan 0.000 0.471 351 L N 2.201 123.504 121.223 0.133 0.000 2.352 351 L HA 0.413 4.759 4.340 0.010 0.000 0.269 351 L C 0.908 177.861 176.870 0.138 0.000 1.034 351 L CA -0.692 54.212 54.840 0.106 0.000 0.806 351 L CB 1.672 43.789 42.059 0.097 0.000 1.244 351 L HN 0.628 nan 8.230 nan 0.000 0.447 352 T N -4.498 110.135 114.554 0.132 0.000 2.907 352 T HA 0.282 4.638 4.350 0.010 0.000 0.290 352 T C 0.308 175.093 174.700 0.142 0.000 1.066 352 T CA -0.793 61.375 62.100 0.113 0.000 1.012 352 T CB 1.782 70.699 68.868 0.081 0.000 1.184 352 T HN 0.440 nan 8.240 nan 0.000 0.522 353 D N 0.595 121.053 120.400 0.096 0.000 2.149 353 D HA -0.088 4.558 4.640 0.010 0.000 0.198 353 D C 1.262 177.627 176.300 0.109 0.000 0.990 353 D CA 1.455 55.505 54.000 0.083 0.000 0.839 353 D CB -0.187 40.639 40.800 0.043 0.000 0.948 353 D HN 0.638 nan 8.370 nan 0.000 0.460 354 D N -0.812 119.641 120.400 0.089 0.000 2.277 354 D HA -0.065 4.581 4.640 0.010 0.000 0.208 354 D C 1.873 178.227 176.300 0.089 0.000 0.962 354 D CA 0.843 54.890 54.000 0.079 0.000 0.865 354 D CB 0.035 40.868 40.800 0.054 0.000 0.939 354 D HN 0.152 nan 8.370 nan 0.000 0.510 355 S N -1.240 114.521 115.700 0.102 0.000 2.524 355 S HA 0.042 4.518 4.470 0.010 0.000 0.215 355 S C 1.660 176.305 174.600 0.075 0.000 0.986 355 S CA -0.518 57.725 58.200 0.072 0.000 0.911 355 S CB -0.385 62.843 63.200 0.047 0.000 0.805 355 S HN 0.130 nan 8.310 nan 0.000 0.501 356 F N 3.290 123.228 119.950 -0.020 0.000 2.095 356 F HA -0.091 4.442 4.527 0.010 0.000 0.298 356 F C 2.064 177.822 175.800 -0.071 0.000 1.104 356 F CA 2.074 60.040 58.000 -0.056 0.000 1.232 356 F CB -0.574 38.420 39.000 -0.010 0.000 0.987 356 F HN 0.338 nan 8.300 nan 0.000 0.475 357 D N -1.061 119.425 120.400 0.145 0.000 2.092 357 D HA -0.242 4.404 4.640 0.010 0.000 0.193 357 D C 2.271 178.543 176.300 -0.047 0.000 0.994 357 D CA 2.236 56.273 54.000 0.062 0.000 0.828 357 D CB -0.653 40.206 40.800 0.098 0.000 0.963 357 D HN 0.295 nan 8.370 nan 0.000 0.450 358 T N -1.493 113.039 114.554 -0.036 0.000 2.737 358 T HA -0.118 4.238 4.350 0.010 0.000 0.265 358 T C 1.137 175.773 174.700 -0.106 0.000 1.038 358 T CA 1.674 63.743 62.100 -0.052 0.000 1.144 358 T CB -0.430 68.424 68.868 -0.023 0.000 0.866 358 T HN 0.025 nan 8.240 nan 0.000 0.434 359 D N -0.302 120.008 120.400 -0.150 0.000 2.355 359 D HA 0.160 4.806 4.640 0.010 0.000 0.218 359 D C 1.638 177.746 176.300 -0.320 0.000 1.004 359 D CA 0.298 54.184 54.000 -0.191 0.000 0.880 359 D CB 0.486 41.194 40.800 -0.154 0.000 0.911 359 D HN 0.345 nan 8.370 nan 0.000 0.528 360 V N -0.676 118.954 119.914 -0.472 0.000 3.161 360 V HA 0.072 4.198 4.120 0.010 0.000 0.221 360 V C 2.063 177.882 176.094 -0.458 0.000 1.296 360 V CA 0.045 61.944 62.300 -0.668 0.000 1.306 360 V CB -0.051 30.910 31.823 -1.436 0.000 1.171 360 V HN 0.025 nan 8.190 nan 0.000 0.513 361 L N -0.097 120.899 121.223 -0.378 0.000 2.156 361 L HA -0.026 4.320 4.340 0.010 0.000 0.208 361 L C 1.990 178.829 176.870 -0.052 0.000 1.095 361 L CA 1.324 56.086 54.840 -0.130 0.000 0.770 361 L CB -0.353 41.704 42.059 -0.003 0.000 0.914 361 L HN 0.235 nan 8.230 nan 0.000 0.439 362 K N 0.150 120.506 120.400 -0.073 0.000 2.374 362 K HA 0.269 4.595 4.320 0.010 0.000 0.196 362 K C 0.474 177.044 176.600 -0.049 0.000 1.023 362 K CA -0.075 56.189 56.287 -0.039 0.000 1.103 362 K CB 0.382 32.866 32.500 -0.027 0.000 0.848 362 K HN 0.156 nan 8.250 nan 0.000 0.528 363 A N 0.710 123.480 122.820 -0.082 0.000 2.332 363 A HA 0.226 4.552 4.320 0.010 0.000 0.258 363 A C -0.635 176.922 177.584 -0.045 0.000 1.087 363 A CA -0.421 51.569 52.037 -0.078 0.000 0.802 363 A CB 0.251 19.176 19.000 -0.125 0.000 1.042 363 A HN 0.123 nan 8.150 nan 0.000 0.489 364 D N 0.407 120.784 120.400 -0.038 0.000 2.277 364 D HA 0.496 5.142 4.640 0.010 0.000 0.249 364 D C 0.916 177.204 176.300 -0.019 0.000 1.134 364 D CA 1.692 55.679 54.000 -0.022 0.000 0.863 364 D CB 0.917 41.706 40.800 -0.019 0.000 1.143 364 D HN 1.131 nan 8.370 nan 0.000 0.458 365 G N 1.427 110.223 108.800 -0.007 0.000 2.681 365 G HA2 0.085 4.051 3.960 0.010 0.000 0.220 365 G HA3 0.085 4.051 3.960 0.010 0.000 0.220 365 G C -0.247 174.657 174.900 0.006 0.000 1.353 365 G CA -0.384 44.715 45.100 -0.001 0.000 0.872 365 G HN 0.767 nan 8.290 nan 0.000 0.557 366 A N -0.204 122.622 122.820 0.009 0.000 2.362 366 A HA 0.615 4.941 4.320 0.010 0.000 0.276 366 A C 0.306 177.896 177.584 0.010 0.000 1.153 366 A CA -0.074 51.973 52.037 0.017 0.000 0.813 366 A CB 0.069 19.072 19.000 0.005 0.000 1.081 366 A HN 1.133 nan 8.150 nan 0.000 0.507 367 I N 3.531 124.123 120.570 0.036 0.000 2.389 367 I HA 0.252 4.428 4.170 0.010 0.000 0.288 367 I C -0.609 175.551 176.117 0.071 0.000 0.999 367 I CA -0.637 60.666 61.300 0.004 0.000 1.129 367 I CB 1.126 39.076 38.000 -0.083 0.000 1.288 367 I HN 0.550 nan 8.210 nan 0.000 0.444 368 L N 8.385 129.618 121.223 0.016 0.000 2.259 368 L HA 0.430 4.776 4.340 0.010 0.000 0.288 368 L C -0.473 176.393 176.870 -0.006 0.000 1.051 368 L CA -0.193 54.671 54.840 0.041 0.000 0.824 368 L CB 1.111 43.172 42.059 0.003 0.000 1.206 368 L HN 0.315 nan 8.230 nan 0.000 0.429 369 V N 4.306 124.249 119.914 0.049 0.000 2.383 369 V HA 0.297 4.423 4.120 0.010 0.000 0.275 369 V C -0.337 175.684 176.094 -0.121 0.000 1.036 369 V CA -0.592 61.654 62.300 -0.090 0.000 0.889 369 V CB 1.354 33.120 31.823 -0.095 0.000 0.985 369 V HN 0.716 nan 8.190 nan 0.000 0.459 370 D N 4.254 124.552 120.400 -0.170 0.000 2.373 370 D HA 0.355 5.001 4.640 0.010 0.000 0.227 370 D C -0.722 175.554 176.300 -0.040 0.000 1.091 370 D CA -0.323 53.637 54.000 -0.066 0.000 0.840 370 D CB 0.576 41.325 40.800 -0.084 0.000 1.060 370 D HN 0.283 nan 8.370 nan 0.000 0.502 371 F N 5.301 125.349 119.950 0.164 0.000 2.421 371 F HA 0.370 4.903 4.527 0.010 0.000 0.358 371 F C 0.295 176.202 175.800 0.179 0.000 1.115 371 F CA -0.449 57.644 58.000 0.154 0.000 1.160 371 F CB 0.465 39.509 39.000 0.073 0.000 1.123 371 F HN 0.311 nan 8.300 nan 0.000 0.508 372 W N 2.448 123.775 121.300 0.045 0.000 3.038 372 W HA 0.901 5.567 4.660 0.010 0.000 0.347 372 W C -1.911 174.505 176.519 -0.173 0.000 1.219 372 W CA -1.847 55.446 57.345 -0.087 0.000 1.142 372 W CB 1.297 30.699 29.460 -0.096 0.000 1.484 372 W HN 0.634 nan 8.180 nan 0.000 0.586 373 A N 0.373 122.941 122.820 -0.421 0.000 2.612 373 A HA 0.422 4.748 4.320 0.010 0.000 0.293 373 A C 0.459 177.717 177.584 -0.543 0.000 1.075 373 A CA -0.382 51.132 52.037 -0.871 0.000 0.680 373 A CB 1.796 20.100 19.000 -1.160 0.000 1.279 373 A HN 0.601 nan 8.150 nan 0.000 0.411 374 E N 0.749 120.691 120.200 -0.430 0.000 2.153 374 E HA -0.121 4.235 4.350 0.010 0.000 0.194 374 E C 1.385 177.984 176.600 -0.001 0.000 0.988 374 E CA 1.886 58.284 56.400 -0.002 0.000 0.811 374 E CB -0.022 29.728 29.700 0.084 0.000 0.746 374 E HN 0.849 nan 8.360 nan 0.000 0.466 375 W N -0.290 121.051 121.300 0.069 0.000 3.047 375 W HA 0.167 4.833 4.660 0.010 0.000 0.250 375 W C 0.639 177.198 176.519 0.067 0.000 1.314 375 W CA -0.544 56.834 57.345 0.055 0.000 1.540 375 W CB -1.111 28.363 29.460 0.024 0.000 1.127 375 W HN -0.059 nan 8.180 nan 0.000 0.679 376 C N 3.961 123.085 119.300 -0.293 0.000 2.416 376 C HA 0.544 5.010 4.460 0.010 0.000 0.355 376 C C 2.149 177.129 174.990 -0.016 0.000 1.211 376 C CA 0.526 59.416 59.018 -0.213 0.000 1.699 376 C CB -0.258 27.184 27.740 -0.495 0.000 2.310 376 C HN 0.477 nan 8.230 nan 0.000 0.539 377 G N 6.985 115.824 108.800 0.064 0.000 2.480 377 G HA2 -0.113 3.853 3.960 0.010 0.000 0.216 377 G HA3 -0.113 3.853 3.960 0.010 0.000 0.216 377 G C -0.234 174.681 174.900 0.026 0.000 1.200 377 G CA 1.181 46.315 45.100 0.055 0.000 0.782 377 G HN 0.698 nan 8.290 nan 0.000 0.554 378 P HA -0.068 nan 4.420 nan 0.000 0.219 378 P C 1.734 179.029 177.300 -0.009 0.000 1.146 378 P CA 1.028 64.131 63.100 0.005 0.000 0.808 378 P CB -0.294 31.412 31.700 0.010 0.000 0.779 379 C N 0.392 119.688 119.300 -0.007 0.000 2.429 379 C HA -0.061 4.405 4.460 0.010 0.000 0.277 379 C C 2.627 177.592 174.990 -0.042 0.000 1.262 379 C CA 0.922 59.938 59.018 -0.003 0.000 1.733 379 C CB -1.352 26.426 27.740 0.062 0.000 2.010 379 C HN 0.311 nan 8.230 nan 0.000 0.483 380 K N 0.475 120.862 120.400 -0.023 0.000 2.217 380 K HA 0.024 4.350 4.320 0.010 0.000 0.202 380 K C 1.927 178.500 176.600 -0.046 0.000 1.051 380 K CA 1.065 57.327 56.287 -0.041 0.000 0.952 380 K CB -0.199 32.300 32.500 -0.002 0.000 0.736 380 K HN 0.518 nan 8.250 nan 0.000 0.453 381 M N 0.802 120.384 119.600 -0.030 0.000 2.319 381 M HA -0.031 4.455 4.480 0.010 0.000 0.265 381 M C 2.202 178.477 176.300 -0.041 0.000 1.068 381 M CA 1.323 56.606 55.300 -0.027 0.000 1.118 381 M CB -0.239 32.353 32.600 -0.013 0.000 1.395 381 M HN 0.214 nan 8.290 nan 0.000 0.435 382 I N -3.068 117.469 120.570 -0.055 0.000 3.603 382 I HA 0.213 4.389 4.170 0.010 0.000 0.297 382 I C 2.297 178.356 176.117 -0.096 0.000 1.269 382 I CA 0.447 61.706 61.300 -0.068 0.000 1.361 382 I CB -0.456 37.502 38.000 -0.069 0.000 1.063 382 I HN -0.003 nan 8.210 nan 0.000 0.448 383 A N 2.623 125.371 122.820 -0.121 0.000 1.892 383 A HA -0.072 4.254 4.320 0.010 0.000 0.218 383 A C 0.267 177.777 177.584 -0.124 0.000 1.188 383 A CA 2.049 53.985 52.037 -0.168 0.000 0.631 383 A CB -2.042 16.834 19.000 -0.206 0.000 0.822 383 A HN 0.424 nan 8.150 nan 0.000 0.447 384 P HA -0.057 nan 4.420 nan 0.000 0.219 384 P C 1.262 178.532 177.300 -0.051 0.000 1.150 384 P CA 0.762 63.825 63.100 -0.062 0.000 0.814 384 P CB -0.118 31.556 31.700 -0.044 0.000 0.787 385 I N -1.551 118.988 120.570 -0.052 0.000 2.252 385 I HA -0.210 3.966 4.170 0.010 0.000 0.245 385 I C 1.907 177.996 176.117 -0.048 0.000 1.102 385 I CA 1.129 62.406 61.300 -0.040 0.000 1.385 385 I CB -0.676 37.300 38.000 -0.039 0.000 1.064 385 I HN -0.123 nan 8.210 nan 0.000 0.414 386 L N 0.315 121.492 121.223 -0.077 0.000 2.191 386 L HA -0.211 4.135 4.340 0.010 0.000 0.212 386 L C 1.966 178.790 176.870 -0.078 0.000 1.103 386 L CA 1.729 56.514 54.840 -0.092 0.000 0.769 386 L CB -0.853 41.124 42.059 -0.137 0.000 0.908 386 L HN 0.216 nan 8.230 nan 0.000 0.438 387 D N -0.462 119.896 120.400 -0.071 0.000 2.097 387 D HA -0.160 4.486 4.640 0.010 0.000 0.197 387 D C 2.082 178.370 176.300 -0.021 0.000 0.984 387 D CA 1.098 55.067 54.000 -0.052 0.000 0.826 387 D CB 0.041 40.811 40.800 -0.050 0.000 0.973 387 D HN 0.425 nan 8.370 nan 0.000 0.460 388 E N 0.323 120.517 120.200 -0.010 0.000 2.077 388 E HA -0.130 4.226 4.350 0.010 0.000 0.193 388 E C 2.193 178.826 176.600 0.054 0.000 0.989 388 E CA 0.431 56.841 56.400 0.017 0.000 0.800 388 E CB 0.080 29.791 29.700 0.019 0.000 0.746 388 E HN 0.206 nan 8.360 nan 0.000 0.452 389 I N 1.259 121.860 120.570 0.051 0.000 2.226 389 I HA -0.227 3.949 4.170 0.010 0.000 0.245 389 I C 2.495 178.677 176.117 0.107 0.000 1.100 389 I CA 1.114 62.472 61.300 0.097 0.000 1.374 389 I CB -1.304 36.673 38.000 -0.038 0.000 1.057 389 I HN 0.033 nan 8.210 nan 0.000 0.413 390 A N 0.341 123.178 122.820 0.027 0.000 1.972 390 A HA -0.204 4.122 4.320 0.010 0.000 0.219 390 A C 1.929 179.538 177.584 0.042 0.000 1.169 390 A CA 1.931 53.977 52.037 0.016 0.000 0.635 390 A CB -0.404 18.578 19.000 -0.030 0.000 0.810 390 A HN 0.389 nan 8.150 nan 0.000 0.446 391 D N -0.841 119.586 120.400 0.044 0.000 2.259 391 D HA -0.013 4.633 4.640 0.010 0.000 0.216 391 D C 1.861 178.183 176.300 0.037 0.000 0.961 391 D CA 0.921 54.939 54.000 0.030 0.000 0.878 391 D CB -0.388 40.419 40.800 0.013 0.000 1.009 391 D HN 0.592 nan 8.370 nan 0.000 0.490 392 E N -0.367 119.874 120.200 0.069 0.000 2.150 392 E HA -0.131 4.225 4.350 0.010 0.000 0.193 392 E C 0.764 177.324 176.600 -0.066 0.000 0.985 392 E CA 0.722 57.131 56.400 0.015 0.000 0.814 392 E CB 0.049 29.782 29.700 0.055 0.000 0.752 392 E HN 0.344 nan 8.360 nan 0.000 0.466 393 Y N 0.639 120.928 120.300 -0.017 0.000 2.524 393 Y HA 0.141 4.697 4.550 0.010 0.000 0.266 393 Y C 0.520 176.408 175.900 -0.021 0.000 1.180 393 Y CA -0.284 57.805 58.100 -0.018 0.000 1.244 393 Y CB 0.267 38.718 38.460 -0.015 0.000 1.125 393 Y HN -0.074 nan 8.280 nan 0.000 0.524 394 Q N 0.444 120.292 119.800 0.080 0.000 2.263 394 Q HA 0.261 4.607 4.340 0.010 0.000 0.289 394 Q C 1.154 177.165 176.000 0.018 0.000 1.061 394 Q CA 1.395 57.221 55.803 0.038 0.000 0.927 394 Q CB 0.214 28.961 28.738 0.015 0.000 1.154 394 Q HN 0.737 nan 8.270 nan 0.000 0.378 395 G N 3.592 112.402 108.800 0.018 0.000 2.279 395 G HA2 -0.276 3.690 3.960 0.010 0.000 0.223 395 G HA3 -0.276 3.690 3.960 0.010 0.000 0.223 395 G C 0.580 175.489 174.900 0.015 0.000 1.015 395 G CA 0.399 45.503 45.100 0.007 0.000 0.621 395 G HN 0.689 nan 8.290 nan 0.000 0.506 396 K N -0.814 119.610 120.400 0.040 0.000 2.425 396 K HA 0.672 4.998 4.320 0.010 0.000 0.201 396 K C 0.319 176.963 176.600 0.073 0.000 1.128 396 K CA 0.069 56.389 56.287 0.055 0.000 1.000 396 K CB 1.084 33.623 32.500 0.066 0.000 0.961 396 K HN 0.644 nan 8.250 nan 0.000 0.555 397 L N 1.159 122.431 121.223 0.082 0.000 2.472 397 L HA 0.412 4.758 4.340 0.010 0.000 0.260 397 L C -1.803 175.077 176.870 0.015 0.000 0.963 397 L CA -0.092 54.776 54.840 0.046 0.000 0.829 397 L CB 2.648 44.733 42.059 0.043 0.000 1.348 397 L HN 0.014 nan 8.230 nan 0.000 0.408 398 T N 3.499 118.043 114.554 -0.017 0.000 2.770 398 T HA 0.576 4.932 4.350 0.010 0.000 0.283 398 T C -0.662 173.998 174.700 -0.066 0.000 0.988 398 T CA -0.354 61.720 62.100 -0.043 0.000 0.957 398 T CB 1.266 70.099 68.868 -0.059 0.000 0.930 398 T HN 0.368 nan 8.240 nan 0.000 0.443 399 V N 3.202 123.068 119.914 -0.081 0.000 2.406 399 V HA 0.713 4.839 4.120 0.010 0.000 0.272 399 V C 0.362 176.361 176.094 -0.159 0.000 1.043 399 V CA -0.610 61.623 62.300 -0.111 0.000 0.915 399 V CB 0.703 32.459 31.823 -0.112 0.000 0.988 399 V HN 1.065 nan 8.190 nan 0.000 0.466 400 A N 5.841 128.558 122.820 -0.173 0.000 2.413 400 A HA 0.877 5.203 4.320 0.010 0.000 0.307 400 A C -0.531 176.919 177.584 -0.222 0.000 1.087 400 A CA -0.883 51.024 52.037 -0.217 0.000 0.750 400 A CB 1.598 20.471 19.000 -0.211 0.000 1.296 400 A HN 0.724 nan 8.150 nan 0.000 0.423 401 K N 0.835 121.097 120.400 -0.231 0.000 2.371 401 K HA 0.608 4.934 4.320 0.010 0.000 0.251 401 K C -1.831 174.837 176.600 0.114 0.000 0.934 401 K CA -0.496 55.744 56.287 -0.078 0.000 0.798 401 K CB 2.643 35.035 32.500 -0.181 0.000 1.204 401 K HN 0.577 nan 8.250 nan 0.000 0.427 402 L N 2.837 124.150 121.223 0.150 0.000 2.372 402 L HA 0.316 4.662 4.340 0.010 0.000 0.273 402 L C -0.749 176.137 176.870 0.027 0.000 0.989 402 L CA -0.635 54.266 54.840 0.103 0.000 0.841 402 L CB 1.257 43.284 42.059 -0.054 0.000 1.225 402 L HN 0.582 nan 8.230 nan 0.000 0.414 403 N N 5.172 123.765 118.700 -0.179 0.000 2.442 403 N HA 0.078 4.824 4.740 0.010 0.000 0.265 403 N C 1.030 176.360 175.510 -0.299 0.000 1.138 403 N CA -0.090 52.528 53.050 -0.720 0.000 0.956 403 N CB 1.095 39.072 38.487 -0.850 0.000 1.067 403 N HN 0.837 nan 8.380 nan 0.000 0.474 404 I N 0.194 120.622 120.570 -0.237 0.000 3.251 404 I HA 0.046 4.222 4.170 0.010 0.000 0.277 404 I C 0.583 176.684 176.117 -0.027 0.000 1.268 404 I CA 0.444 61.720 61.300 -0.041 0.000 1.449 404 I CB 0.101 38.124 38.000 0.039 0.000 1.083 404 I HN 0.200 nan 8.210 nan 0.000 0.464 405 D N 1.521 121.879 120.400 -0.071 0.000 2.162 405 D HA -0.100 4.546 4.640 0.010 0.000 0.205 405 D C 2.166 178.451 176.300 -0.024 0.000 0.964 405 D CA 1.265 55.267 54.000 0.002 0.000 0.847 405 D CB -0.042 40.788 40.800 0.051 0.000 0.988 405 D HN 0.545 nan 8.370 nan 0.000 0.480 406 Q N -0.038 119.719 119.800 -0.071 0.000 2.269 406 Q HA 0.054 4.400 4.340 0.010 0.000 0.201 406 Q C 0.007 175.996 176.000 -0.018 0.000 0.946 406 Q CA 0.570 56.347 55.803 -0.043 0.000 0.877 406 Q CB 0.175 28.877 28.738 -0.060 0.000 0.963 406 Q HN 0.148 nan 8.270 nan 0.000 0.472 407 N N 0.962 119.650 118.700 -0.019 0.000 2.844 407 N HA 0.116 4.862 4.740 0.010 0.000 0.268 407 N C -2.347 173.173 175.510 0.017 0.000 1.574 407 N CA -0.953 52.103 53.050 0.010 0.000 0.838 407 N CB 1.383 39.889 38.487 0.031 0.000 1.177 407 N HN 0.013 nan 8.380 nan 0.000 0.495 408 P HA 0.046 nan 4.420 nan 0.000 0.241 408 P C 1.231 178.534 177.300 0.005 0.000 1.191 408 P CA 0.473 63.580 63.100 0.012 0.000 0.771 408 P CB 0.403 32.108 31.700 0.009 0.000 0.929 409 G N 0.180 108.982 108.800 0.004 0.000 2.408 409 G HA2 -0.139 3.827 3.960 0.010 0.000 0.215 409 G HA3 -0.139 3.827 3.960 0.010 0.000 0.215 409 G C 1.362 176.251 174.900 -0.018 0.000 1.156 409 G CA 0.972 46.069 45.100 -0.005 0.000 0.793 409 G HN 0.182 nan 8.290 nan 0.000 0.535 410 T N 1.725 116.264 114.554 -0.025 0.000 2.732 410 T HA 0.124 4.480 4.350 0.010 0.000 0.261 410 T C 2.851 177.554 174.700 0.005 0.000 1.040 410 T CA 1.273 63.331 62.100 -0.069 0.000 1.145 410 T CB -0.394 68.311 68.868 -0.271 0.000 0.866 410 T HN 0.311 nan 8.240 nan 0.000 0.427 411 A N 2.308 125.112 122.820 -0.027 0.000 1.908 411 A HA -0.027 4.299 4.320 0.010 0.000 0.218 411 A C 0.081 177.573 177.584 -0.154 0.000 1.181 411 A CA 1.303 53.188 52.037 -0.253 0.000 0.627 411 A CB -1.612 17.193 19.000 -0.325 0.000 0.818 411 A HN 0.384 nan 8.150 nan 0.000 0.445 412 P HA -0.104 nan 4.420 nan 0.000 0.222 412 P C 0.907 178.161 177.300 -0.076 0.000 1.147 412 P CA 1.177 64.235 63.100 -0.070 0.000 0.790 412 P CB -0.045 31.626 31.700 -0.050 0.000 0.780 413 K N -1.944 118.404 120.400 -0.088 0.000 2.365 413 K HA -0.046 4.280 4.320 0.010 0.000 0.199 413 K C 0.729 177.113 176.600 -0.361 0.000 1.045 413 K CA 0.972 57.136 56.287 -0.206 0.000 0.962 413 K CB -0.192 32.162 32.500 -0.243 0.000 0.759 413 K HN 0.290 nan 8.250 nan 0.000 0.469 414 Y N -0.219 120.032 120.300 -0.083 0.000 2.584 414 Y HA 0.209 4.765 4.550 0.010 0.000 0.254 414 Y C 1.045 176.887 175.900 -0.096 0.000 1.177 414 Y CA -0.225 57.843 58.100 -0.053 0.000 1.216 414 Y CB 1.075 39.525 38.460 -0.017 0.000 1.172 414 Y HN 0.118 nan 8.280 nan 0.000 0.529 415 G N 1.367 110.157 108.800 -0.017 0.000 2.305 415 G HA2 -0.331 3.635 3.960 0.010 0.000 0.287 415 G HA3 -0.331 3.635 3.960 0.010 0.000 0.287 415 G C -0.136 174.727 174.900 -0.061 0.000 1.036 415 G CA -0.036 45.042 45.100 -0.036 0.000 0.887 415 G HN 0.234 nan 8.290 nan 0.000 0.505 416 I N -0.351 120.138 120.570 -0.135 0.000 2.556 416 I HA 0.295 4.471 4.170 0.010 0.000 0.284 416 I C 1.519 177.576 176.117 -0.099 0.000 1.114 416 I CA 0.384 61.573 61.300 -0.186 0.000 1.418 416 I CB 0.839 38.573 38.000 -0.442 0.000 1.394 416 I HN 0.339 nan 8.210 nan 0.000 0.552 417 R N 3.548 124.016 120.500 -0.054 0.000 1.850 417 R HA 0.396 4.742 4.340 0.010 0.000 0.152 417 R C 0.758 177.065 176.300 0.011 0.000 2.001 417 R CA -0.045 56.045 56.100 -0.017 0.000 1.578 417 R CB -0.739 29.557 30.300 -0.007 0.000 1.261 417 R HN 0.707 nan 8.270 nan 0.000 0.478 418 G N 1.574 110.387 108.800 0.021 0.000 2.537 418 G HA2 0.513 4.479 3.960 0.010 0.000 0.273 418 G HA3 0.513 4.479 3.960 0.010 0.000 0.273 418 G C -0.227 174.700 174.900 0.045 0.000 1.189 418 G CA -0.578 44.551 45.100 0.048 0.000 0.881 418 G HN 0.343 nan 8.290 nan 0.000 0.535 419 I N -1.488 119.116 120.570 0.058 0.000 2.785 419 I HA 0.603 4.779 4.170 0.010 0.000 0.302 419 I C -2.500 173.632 176.117 0.026 0.000 1.069 419 I CA -2.918 58.408 61.300 0.043 0.000 1.045 419 I CB 2.626 40.635 38.000 0.014 0.000 1.236 419 I HN 0.248 nan 8.210 nan 0.000 0.429 420 P HA 0.261 nan 4.420 nan 0.000 0.278 420 P C -0.741 176.599 177.300 0.067 0.000 1.238 420 P CA -0.016 63.123 63.100 0.065 0.000 0.794 420 P CB 1.208 32.932 31.700 0.040 0.000 0.955 421 T N 2.860 117.498 114.554 0.141 0.000 2.824 421 T HA 0.497 4.853 4.350 0.010 0.000 0.282 421 T C -0.163 174.668 174.700 0.219 0.000 0.993 421 T CA -0.472 61.710 62.100 0.137 0.000 0.967 421 T CB 0.567 69.502 68.868 0.112 0.000 0.960 421 T HN 0.183 nan 8.240 nan 0.000 0.441 422 L N 4.186 125.463 121.223 0.090 0.000 2.296 422 L HA 0.607 4.953 4.340 0.010 0.000 0.286 422 L C -0.506 176.450 176.870 0.144 0.000 1.023 422 L CA -0.929 53.967 54.840 0.094 0.000 0.812 422 L CB 0.962 42.994 42.059 -0.045 0.000 1.223 422 L HN 0.353 nan 8.230 nan 0.000 0.421 423 L N 4.017 125.381 121.223 0.236 0.000 2.325 423 L HA 0.514 4.860 4.340 0.010 0.000 0.278 423 L C -0.590 176.363 176.870 0.138 0.000 1.023 423 L CA -0.755 54.176 54.840 0.151 0.000 0.811 423 L CB 2.139 44.266 42.059 0.114 0.000 1.249 423 L HN 0.410 nan 8.230 nan 0.000 0.431 424 L N 2.930 124.178 121.223 0.041 0.000 2.265 424 L HA 0.499 4.845 4.340 0.010 0.000 0.289 424 L C -0.954 175.848 176.870 -0.113 0.000 1.033 424 L CA 0.301 55.163 54.840 0.037 0.000 0.814 424 L CB 0.499 42.565 42.059 0.012 0.000 1.203 424 L HN 0.226 nan 8.230 nan 0.000 0.423 425 F N 4.597 124.546 119.950 -0.001 0.000 2.422 425 F HA 0.538 5.072 4.527 0.010 0.000 0.333 425 F C 0.239 176.026 175.800 -0.022 0.000 1.095 425 F CA -0.468 57.528 58.000 -0.006 0.000 1.038 425 F CB 1.445 40.420 39.000 -0.042 0.000 1.156 425 F HN 0.345 nan 8.300 nan 0.000 0.483 426 K N 3.202 123.693 120.400 0.152 0.000 2.601 426 K HA 0.248 4.574 4.320 0.010 0.000 0.249 426 K C -0.766 175.887 176.600 0.089 0.000 0.966 426 K CA -0.572 55.766 56.287 0.085 0.000 0.827 426 K CB 0.680 33.199 32.500 0.031 0.000 1.178 426 K HN 0.724 nan 8.250 nan 0.000 0.437 427 N N 3.142 121.885 118.700 0.073 0.000 2.714 427 N HA -0.208 4.538 4.740 0.010 0.000 0.253 427 N C 0.511 176.078 175.510 0.095 0.000 1.024 427 N CA 1.584 54.672 53.050 0.062 0.000 0.726 427 N CB -1.242 37.270 38.487 0.042 0.000 0.908 427 N HN 1.145 nan 8.380 nan 0.000 0.542 428 G N -0.965 107.919 108.800 0.140 0.000 2.168 428 G HA2 -0.332 3.634 3.960 0.010 0.000 0.263 428 G HA3 -0.332 3.634 3.960 0.010 0.000 0.263 428 G C -0.167 174.903 174.900 0.283 0.000 0.977 428 G CA 0.850 46.070 45.100 0.200 0.000 0.659 428 G HN 0.604 nan 8.290 nan 0.000 0.533 429 E N -0.384 119.954 120.200 0.230 0.000 2.183 429 E HA 0.488 4.844 4.350 0.010 0.000 0.271 429 E C -0.060 176.562 176.600 0.036 0.000 0.919 429 E CA -0.959 55.529 56.400 0.147 0.000 0.781 429 E CB 2.397 32.142 29.700 0.075 0.000 1.140 429 E HN 0.069 nan 8.360 nan 0.000 0.402 430 V N 2.996 122.859 119.914 -0.085 0.000 2.397 430 V HA 0.060 4.186 4.120 0.010 0.000 0.262 430 V C 0.877 176.872 176.094 -0.166 0.000 1.047 430 V CA 0.392 62.487 62.300 -0.342 0.000 1.003 430 V CB 0.411 32.073 31.823 -0.268 0.000 1.037 430 V HN 0.879 nan 8.190 nan 0.000 0.480 431 A N 4.255 126.975 122.820 -0.166 0.000 1.984 431 A HA 0.718 5.044 4.320 0.010 0.000 0.214 431 A C 1.072 178.607 177.584 -0.081 0.000 1.173 431 A CA 0.924 52.904 52.037 -0.095 0.000 0.673 431 A CB 0.203 19.151 19.000 -0.087 0.000 0.830 431 A HN 1.183 nan 8.150 nan 0.000 0.453 432 A N -1.226 121.557 122.820 -0.063 0.000 2.589 432 A HA 0.604 4.930 4.320 0.010 0.000 0.296 432 A C -0.393 177.299 177.584 0.180 0.000 1.062 432 A CA 0.202 52.270 52.037 0.051 0.000 0.686 432 A CB 0.504 19.468 19.000 -0.060 0.000 1.282 432 A HN 0.846 nan 8.150 nan 0.000 0.404 433 T N -0.867 113.818 114.554 0.220 0.000 2.887 433 T HA 0.794 5.150 4.350 0.010 0.000 0.288 433 T C -0.803 173.934 174.700 0.062 0.000 1.021 433 T CA -0.692 61.492 62.100 0.142 0.000 1.000 433 T CB 1.752 70.659 68.868 0.064 0.000 1.034 433 T HN 0.980 nan 8.240 nan 0.000 0.467 434 K N 2.161 122.476 120.400 -0.142 0.000 2.565 434 K HA 0.610 4.936 4.320 0.010 0.000 0.249 434 K C -1.915 174.574 176.600 -0.184 0.000 0.958 434 K CA -0.737 55.349 56.287 -0.335 0.000 0.806 434 K CB 1.895 33.813 32.500 -0.971 0.000 1.194 434 K HN 0.589 nan 8.250 nan 0.000 0.434 435 V N 4.324 124.168 119.914 -0.115 0.000 2.370 435 V HA 0.845 4.971 4.120 0.010 0.000 0.283 435 V C 0.371 176.431 176.094 -0.057 0.000 1.023 435 V CA 0.785 63.051 62.300 -0.056 0.000 0.857 435 V CB 0.613 32.420 31.823 -0.027 0.000 0.985 435 V HN 1.039 nan 8.190 nan 0.000 0.443 436 G N 4.506 113.284 108.800 -0.038 0.000 2.710 436 G HA2 0.270 4.236 3.960 0.010 0.000 0.668 436 G HA3 0.270 4.236 3.960 0.010 0.000 0.668 436 G C -0.081 174.790 174.900 -0.047 0.000 1.320 436 G CA -0.318 44.764 45.100 -0.029 0.000 0.860 436 G HN 1.527 nan 8.290 nan 0.000 0.538 437 A N -0.390 122.410 122.820 -0.033 0.000 2.406 437 A HA 0.873 5.199 4.320 0.010 0.000 0.243 437 A C 0.719 178.274 177.584 -0.049 0.000 1.082 437 A CA 0.981 52.995 52.037 -0.038 0.000 0.786 437 A CB 0.203 19.190 19.000 -0.022 0.000 1.029 437 A HN 2.352 nan 8.150 nan 0.000 0.495 438 L N -1.284 119.908 121.223 -0.052 0.000 2.720 438 L HA 0.768 5.114 4.340 0.010 0.000 0.261 438 L C -0.240 176.610 176.870 -0.034 0.000 1.046 438 L CA -0.714 54.097 54.840 -0.048 0.000 0.886 438 L CB 1.484 43.499 42.059 -0.074 0.000 1.493 438 L HN 0.759 nan 8.230 nan 0.000 0.407 439 S N -0.336 115.352 115.700 -0.021 0.000 2.652 439 S HA 0.325 4.801 4.470 0.010 0.000 0.270 439 S C 0.774 175.371 174.600 -0.005 0.000 1.243 439 S CA -0.560 57.634 58.200 -0.010 0.000 0.999 439 S CB 1.601 64.800 63.200 -0.002 0.000 0.973 439 S HN 0.840 nan 8.310 nan 0.000 0.544 440 K N 1.158 121.559 120.400 0.002 0.000 2.044 440 K HA -0.139 4.187 4.320 0.010 0.000 0.210 440 K C 2.042 178.661 176.600 0.032 0.000 1.049 440 K CA 1.988 58.283 56.287 0.014 0.000 0.927 440 K CB -1.307 31.204 32.500 0.018 0.000 0.713 440 K HN 0.871 nan 8.250 nan 0.000 0.443 441 G N 0.588 109.406 108.800 0.031 0.000 2.408 441 G HA2 -0.242 3.724 3.960 0.010 0.000 0.217 441 G HA3 -0.242 3.724 3.960 0.010 0.000 0.217 441 G C 1.480 176.409 174.900 0.048 0.000 1.150 441 G CA 0.406 45.531 45.100 0.041 0.000 0.776 441 G HN 0.440 nan 8.290 nan 0.000 0.542 442 Q N -0.799 119.021 119.800 0.034 0.000 2.119 442 Q HA 0.019 4.365 4.340 0.010 0.000 0.201 442 Q C 2.439 178.478 176.000 0.065 0.000 0.972 442 Q CA 0.749 56.576 55.803 0.040 0.000 0.847 442 Q CB -0.182 28.563 28.738 0.012 0.000 0.903 442 Q HN 0.414 nan 8.270 nan 0.000 0.433 443 L N 1.228 122.475 121.223 0.041 0.000 2.093 443 L HA -0.144 4.202 4.340 0.010 0.000 0.208 443 L C 1.846 178.774 176.870 0.096 0.000 1.085 443 L CA 1.796 56.670 54.840 0.057 0.000 0.755 443 L CB -0.251 41.801 42.059 -0.012 0.000 0.904 443 L HN -0.018 nan 8.230 nan 0.000 0.435 444 K N -0.483 119.964 120.400 0.077 0.000 2.026 444 K HA -0.242 4.084 4.320 0.010 0.000 0.208 444 K C 2.080 178.750 176.600 0.118 0.000 1.048 444 K CA 1.780 58.138 56.287 0.119 0.000 0.929 444 K CB -0.191 32.412 32.500 0.171 0.000 0.713 444 K HN 0.453 nan 8.250 nan 0.000 0.439 445 E N 0.125 120.389 120.200 0.108 0.000 2.118 445 E HA -0.219 4.137 4.350 0.010 0.000 0.195 445 E C 1.837 178.499 176.600 0.103 0.000 0.992 445 E CA 1.095 57.551 56.400 0.093 0.000 0.804 445 E CB -0.082 29.668 29.700 0.083 0.000 0.741 445 E HN 0.281 nan 8.360 nan 0.000 0.458 446 F N 0.340 120.280 119.950 -0.017 0.000 2.163 446 F HA -0.157 4.377 4.527 0.010 0.000 0.297 446 F C 1.763 177.538 175.800 -0.043 0.000 1.094 446 F CA 0.650 58.632 58.000 -0.030 0.000 1.290 446 F CB -0.019 38.958 39.000 -0.039 0.000 1.017 446 F HN 0.033 nan 8.300 nan 0.000 0.483 447 L N 0.876 122.041 121.223 -0.097 0.000 2.005 447 L HA -0.200 4.146 4.340 0.010 0.000 0.207 447 L C 2.046 178.831 176.870 -0.142 0.000 1.072 447 L CA 1.806 56.511 54.840 -0.225 0.000 0.744 447 L CB -1.384 40.496 42.059 -0.299 0.000 0.895 447 L HN 0.088 nan 8.230 nan 0.000 0.433 448 D N -0.547 119.849 120.400 -0.007 0.000 2.221 448 D HA -0.123 4.523 4.640 0.010 0.000 0.204 448 D C 2.072 178.349 176.300 -0.040 0.000 0.982 448 D CA 1.299 55.318 54.000 0.031 0.000 0.857 448 D CB -0.052 40.792 40.800 0.072 0.000 0.934 448 D HN 0.340 nan 8.370 nan 0.000 0.475 449 A N -0.103 122.663 122.820 -0.091 0.000 2.169 449 A HA -0.006 4.320 4.320 0.010 0.000 0.212 449 A C 1.767 179.253 177.584 -0.163 0.000 1.153 449 A CA 0.667 52.641 52.037 -0.105 0.000 0.756 449 A CB 0.117 19.066 19.000 -0.084 0.000 0.813 449 A HN 0.094 nan 8.150 nan 0.000 0.471 450 N N -0.959 117.591 118.700 -0.250 0.000 2.382 450 N HA 0.111 4.857 4.740 0.010 0.000 0.200 450 N C 1.298 176.697 175.510 -0.184 0.000 1.122 450 N CA -0.091 52.794 53.050 -0.276 0.000 0.870 450 N CB 0.159 38.338 38.487 -0.513 0.000 1.176 450 N HN 0.180 nan 8.380 nan 0.000 0.474 451 L N 1.950 123.084 121.223 -0.148 0.000 2.042 451 L HA 0.017 4.363 4.340 0.010 0.000 0.210 451 L C 1.136 177.978 176.870 -0.046 0.000 1.076 451 L CA 0.892 55.690 54.840 -0.070 0.000 0.749 451 L CB -1.231 40.824 42.059 -0.006 0.000 0.893 451 L HN 0.003 nan 8.230 nan 0.000 0.432 452 A N -1.074 121.717 122.820 -0.047 0.000 2.445 452 A HA 0.408 4.734 4.320 0.010 0.000 0.242 452 A C 1.334 178.891 177.584 -0.045 0.000 1.075 452 A CA 0.389 52.403 52.037 -0.038 0.000 0.777 452 A CB 0.574 19.553 19.000 -0.034 0.000 1.013 452 A HN 0.393 nan 8.150 nan 0.000 0.493 453 G N 0.201 108.981 108.800 -0.035 0.000 2.490 453 G HA2 0.343 4.309 3.960 0.010 0.000 0.211 453 G HA3 0.343 4.309 3.960 0.010 0.000 0.211 453 G C 0.550 175.429 174.900 -0.035 0.000 1.159 453 G CA 1.035 46.115 45.100 -0.034 0.000 0.819 453 G HN 1.566 nan 8.290 nan 0.000 0.539 454 S N -1.862 113.819 115.700 -0.031 0.000 2.541 454 S HA 0.650 5.126 4.470 0.010 0.000 0.271 454 S C 0.517 175.101 174.600 -0.028 0.000 1.133 454 S CA 0.172 58.353 58.200 -0.031 0.000 0.876 454 S CB 1.717 64.900 63.200 -0.028 0.000 1.105 454 S HN 0.575 nan 8.310 nan 0.000 0.470 455 A N 1.757 124.561 122.820 -0.026 0.000 2.066 455 A HA 0.419 4.745 4.320 0.010 0.000 0.218 455 A C 0.724 178.297 177.584 -0.018 0.000 1.157 455 A CA 0.722 52.746 52.037 -0.021 0.000 0.670 455 A CB -0.335 18.654 19.000 -0.018 0.000 0.804 455 A HN 0.888 nan 8.150 nan 0.000 0.453 456 M N -0.045 119.545 119.600 -0.018 0.000 2.365 456 M HA 0.243 4.729 4.480 0.010 0.000 0.288 456 M C -1.878 174.415 176.300 -0.012 0.000 1.152 456 M CA -0.544 54.748 55.300 -0.013 0.000 0.948 456 M CB 1.674 34.270 32.600 -0.005 0.000 1.729 456 M HN 0.018 nan 8.290 nan 0.000 0.487 457 E N 2.519 122.711 120.200 -0.014 0.000 2.217 457 E HA 0.163 4.519 4.350 0.010 0.000 0.279 457 E C -0.483 176.121 176.600 0.007 0.000 1.068 457 E CA 0.021 56.416 56.400 -0.009 0.000 0.882 457 E CB 1.466 31.148 29.700 -0.029 0.000 1.039 457 E HN 0.585 nan 8.360 nan 0.000 0.418 458 S N 1.638 117.349 115.700 0.019 0.000 2.592 458 S HA 0.067 4.543 4.470 0.010 0.000 0.271 458 S C 1.341 175.968 174.600 0.046 0.000 1.326 458 S CA -0.120 58.100 58.200 0.034 0.000 1.024 458 S CB 0.642 63.868 63.200 0.043 0.000 0.921 458 S HN 0.568 nan 8.310 nan 0.000 0.527 459 T N 0.691 115.278 114.554 0.055 0.000 3.100 459 T HA 0.185 4.541 4.350 0.010 0.000 0.253 459 T C 0.291 175.051 174.700 0.099 0.000 1.118 459 T CA -0.050 62.104 62.100 0.090 0.000 1.058 459 T CB -0.306 68.619 68.868 0.095 0.000 0.953 459 T HN 0.286 nan 8.240 nan 0.000 0.515 460 V N 2.574 122.494 119.914 0.010 0.000 2.394 460 V HA 0.540 4.666 4.120 0.010 0.000 0.282 460 V C -0.138 175.982 176.094 0.043 0.000 1.031 460 V CA -0.986 61.255 62.300 -0.098 0.000 0.881 460 V CB 1.395 33.004 31.823 -0.356 0.000 0.982 460 V HN 0.547 nan 8.190 nan 0.000 0.451 461 M N 5.665 125.304 119.600 0.065 0.000 2.364 461 M HA 0.707 5.193 4.480 0.010 0.000 0.334 461 M C -1.441 174.838 176.300 -0.035 0.000 1.107 461 M CA -0.508 54.830 55.300 0.063 0.000 0.988 461 M CB 1.891 34.571 32.600 0.133 0.000 1.673 461 M HN 0.534 nan 8.290 nan 0.000 0.441 462 V N 6.795 126.658 119.914 -0.085 0.000 2.483 462 V HA 0.526 4.652 4.120 0.010 0.000 0.295 462 V C -1.015 174.950 176.094 -0.215 0.000 1.035 462 V CA -0.657 61.452 62.300 -0.318 0.000 0.896 462 V CB 1.747 33.304 31.823 -0.443 0.000 0.986 462 V HN 0.909 nan 8.190 nan 0.000 0.447 463 L N 8.072 129.144 121.223 -0.251 0.000 2.276 463 L HA 0.610 4.956 4.340 0.010 0.000 0.286 463 L C 0.226 177.004 176.870 -0.153 0.000 1.024 463 L CA -0.360 54.390 54.840 -0.151 0.000 0.826 463 L CB 1.128 43.118 42.059 -0.115 0.000 1.211 463 L HN 0.591 nan 8.230 nan 0.000 0.422 464 R N 2.081 122.515 120.500 -0.110 0.000 2.540 464 R HA 0.314 4.660 4.340 0.010 0.000 0.287 464 R C 0.478 176.738 176.300 -0.067 0.000 0.980 464 R CA -0.878 55.169 56.100 -0.088 0.000 0.966 464 R CB 0.770 31.029 30.300 -0.069 0.000 1.106 464 R HN 0.567 nan 8.270 nan 0.000 0.480 465 N N 0.556 119.224 118.700 -0.054 0.000 2.741 465 N HA -0.232 4.514 4.740 0.010 0.000 0.251 465 N C 0.272 175.763 175.510 -0.032 0.000 1.112 465 N CA 1.132 54.153 53.050 -0.049 0.000 0.750 465 N CB -0.512 37.928 38.487 -0.079 0.000 1.119 465 N HN 0.794 nan 8.380 nan 0.000 0.561 466 M N -1.097 118.488 119.600 -0.024 0.000 2.248 466 M HA 0.075 4.561 4.480 0.010 0.000 0.265 466 M C -0.168 176.136 176.300 0.007 0.000 1.079 466 M CA 1.087 56.388 55.300 0.001 0.000 1.150 466 M CB 0.414 32.992 32.600 -0.036 0.000 1.366 466 M HN -0.000 nan 8.290 nan 0.000 0.433 467 V N 0.478 120.387 119.914 -0.008 0.000 2.841 467 V HA 0.339 4.465 4.120 0.010 0.000 0.310 467 V C -1.270 174.822 176.094 -0.003 0.000 1.090 467 V CA -1.307 60.992 62.300 -0.002 0.000 0.930 467 V CB 1.866 33.682 31.823 -0.011 0.000 1.014 467 V HN 0.047 nan 8.190 nan 0.000 0.425 468 D N 3.643 124.046 120.400 0.004 0.000 2.304 468 D HA 0.334 4.980 4.640 0.010 0.000 0.247 468 D C -1.647 174.650 176.300 -0.005 0.000 1.089 468 D CA -1.768 52.232 54.000 0.000 0.000 0.910 468 D CB 2.038 42.842 40.800 0.007 0.000 1.199 468 D HN 0.234 nan 8.370 nan 0.000 0.426 469 P HA -0.157 nan 4.420 nan 0.000 0.220 469 P C 1.042 178.336 177.300 -0.011 0.000 1.144 469 P CA 1.850 64.941 63.100 -0.016 0.000 0.800 469 P CB 0.224 31.910 31.700 -0.023 0.000 0.772 470 K N -0.115 120.282 120.400 -0.005 0.000 2.155 470 K HA -0.105 4.221 4.320 0.010 0.000 0.203 470 K C 1.509 178.109 176.600 0.000 0.000 1.052 470 K CA 1.629 57.915 56.287 -0.002 0.000 0.948 470 K CB -1.467 31.034 32.500 0.002 0.000 0.728 470 K HN 0.175 nan 8.250 nan 0.000 0.448 471 D N -0.095 120.306 120.400 0.002 0.000 2.340 471 D HA 0.140 4.786 4.640 0.010 0.000 0.220 471 D C 0.159 176.459 176.300 0.000 0.000 1.039 471 D CA -0.063 53.939 54.000 0.004 0.000 0.866 471 D CB -0.101 40.704 40.800 0.009 0.000 0.913 471 D HN 0.503 nan 8.370 nan 0.000 0.523 472 I N 2.598 123.167 120.570 -0.003 0.000 2.533 472 I HA 0.005 4.181 4.170 0.010 0.000 0.284 472 I C 0.450 176.565 176.117 -0.003 0.000 1.109 472 I CA 0.039 61.337 61.300 -0.004 0.000 1.412 472 I CB 0.525 38.521 38.000 -0.006 0.000 1.396 472 I HN -0.089 nan 8.210 nan 0.000 0.543 473 D N 3.636 124.035 120.400 -0.002 0.000 2.652 473 D HA 0.165 4.811 4.640 0.010 0.000 0.285 473 D C 0.127 176.426 176.300 -0.001 0.000 1.173 473 D CA -0.635 53.364 54.000 -0.002 0.000 0.981 473 D CB 0.574 41.374 40.800 -0.001 0.000 1.440 473 D HN 0.263 nan 8.370 nan 0.000 0.485 474 D N -0.445 119.955 120.400 -0.001 0.000 2.221 474 D HA -0.117 4.529 4.640 0.010 0.000 0.204 474 D C 0.601 176.900 176.300 -0.002 0.000 0.982 474 D CA 1.149 55.148 54.000 -0.001 0.000 0.857 474 D CB 0.054 40.853 40.800 -0.001 0.000 0.934 474 D HN 0.400 nan 8.370 nan 0.000 0.475 475 D N -0.047 120.351 120.400 -0.003 0.000 2.333 475 D HA -0.037 4.609 4.640 0.010 0.000 0.208 475 D C 2.144 178.439 176.300 -0.008 0.000 0.984 475 D CA -0.135 53.862 54.000 -0.005 0.000 0.873 475 D CB -0.015 40.782 40.800 -0.005 0.000 0.935 475 D HN 0.139 nan 8.370 nan 0.000 0.521 476 L N 1.592 122.810 121.223 -0.007 0.000 2.042 476 L HA -0.175 4.171 4.340 0.010 0.000 0.210 476 L C 2.117 178.980 176.870 -0.012 0.000 1.076 476 L CA 1.807 56.640 54.840 -0.011 0.000 0.749 476 L CB -0.346 41.707 42.059 -0.009 0.000 0.893 476 L HN -0.050 nan 8.230 nan 0.000 0.432 477 E N -1.048 119.149 120.200 -0.005 0.000 2.051 477 E HA -0.187 4.169 4.350 0.010 0.000 0.192 477 E C 2.065 178.658 176.600 -0.012 0.000 0.991 477 E CA 1.075 57.473 56.400 -0.003 0.000 0.799 477 E CB -0.427 29.276 29.700 0.005 0.000 0.748 477 E HN 0.617 nan 8.360 nan 0.000 0.449 478 G N 0.603 109.397 108.800 -0.011 0.000 2.422 478 G HA2 -0.258 3.708 3.960 0.010 0.000 0.218 478 G HA3 -0.258 3.708 3.960 0.010 0.000 0.218 478 G C 1.290 176.179 174.900 -0.018 0.000 1.140 478 G CA 0.720 45.811 45.100 -0.014 0.000 0.775 478 G HN 0.309 nan 8.290 nan 0.000 0.545 479 E N -0.098 120.090 120.200 -0.019 0.000 2.072 479 E HA -0.062 4.294 4.350 0.010 0.000 0.191 479 E C 2.717 179.298 176.600 -0.032 0.000 0.985 479 E CA 0.825 57.210 56.400 -0.025 0.000 0.801 479 E CB -0.068 29.617 29.700 -0.026 0.000 0.750 479 E HN 0.307 nan 8.360 nan 0.000 0.452 480 V N 1.240 121.134 119.914 -0.034 0.000 2.358 480 V HA -0.231 3.895 4.120 0.010 0.000 0.246 480 V C 2.289 178.366 176.094 -0.028 0.000 1.047 480 V CA 2.077 64.355 62.300 -0.037 0.000 1.035 480 V CB -0.704 31.095 31.823 -0.040 0.000 0.658 480 V HN 0.329 nan 8.190 nan 0.000 0.452 481 T N -0.363 114.170 114.554 -0.035 0.000 2.684 481 T HA -0.246 4.110 4.350 0.010 0.000 0.267 481 T C 1.914 176.598 174.700 -0.026 0.000 1.036 481 T CA 1.899 63.973 62.100 -0.043 0.000 1.148 481 T CB -0.214 68.632 68.868 -0.038 0.000 0.863 481 T HN 0.478 nan 8.240 nan 0.000 0.436 482 E N 1.101 121.288 120.200 -0.022 0.000 2.051 482 E HA -0.129 4.227 4.350 0.010 0.000 0.192 482 E C 2.332 178.915 176.600 -0.029 0.000 0.991 482 E CA 1.115 57.501 56.400 -0.023 0.000 0.799 482 E CB -0.235 29.451 29.700 -0.023 0.000 0.748 482 E HN 0.233 nan 8.360 nan 0.000 0.449 483 E N -0.354 119.833 120.200 -0.021 0.000 2.077 483 E HA -0.132 4.224 4.350 0.010 0.000 0.193 483 E C 2.078 178.680 176.600 0.003 0.000 0.989 483 E CA 1.176 57.563 56.400 -0.022 0.000 0.800 483 E CB -0.436 29.258 29.700 -0.011 0.000 0.746 483 E HN 0.351 nan 8.360 nan 0.000 0.452 484 C N -0.034 119.338 119.300 0.119 0.000 2.481 484 C HA 0.068 4.534 4.460 0.010 0.000 0.275 484 C C 2.434 177.604 174.990 0.299 0.000 1.419 484 C CA 0.352 59.594 59.018 0.374 0.000 1.773 484 C CB -1.191 26.752 27.740 0.337 0.000 1.862 484 C HN 0.492 nan 8.230 nan 0.000 0.530 485 G N 0.921 109.770 108.800 0.081 0.000 2.479 485 G HA2 -0.219 3.747 3.960 0.010 0.000 0.220 485 G HA3 -0.219 3.747 3.960 0.010 0.000 0.220 485 G C 1.675 176.553 174.900 -0.036 0.000 1.115 485 G CA 0.499 45.630 45.100 0.051 0.000 0.757 485 G HN 0.628 nan 8.290 nan 0.000 0.560 486 K N -0.573 119.674 120.400 -0.256 0.000 2.280 486 K HA -0.014 4.312 4.320 0.010 0.000 0.202 486 K C 1.484 177.800 176.600 -0.472 0.000 1.047 486 K CA 0.796 56.801 56.287 -0.471 0.000 0.942 486 K CB -0.141 31.872 32.500 -0.812 0.000 0.739 486 K HN 0.477 nan 8.250 nan 0.000 0.457 487 F N -0.470 119.536 119.950 0.094 0.000 2.731 487 F HA 0.271 4.803 4.527 0.008 0.000 0.298 487 F C 1.152 176.961 175.800 0.015 0.000 1.106 487 F CA -0.027 57.983 58.000 0.015 0.000 1.329 487 F CB 0.910 39.865 39.000 -0.075 0.000 1.100 487 F HN 0.018 nan 8.300 nan 0.000 0.592 488 G N -0.187 108.773 108.800 0.267 0.000 2.352 488 G HA2 0.405 4.371 3.960 0.010 0.000 0.283 488 G HA3 0.405 4.371 3.960 0.010 0.000 0.283 488 G C -1.571 173.519 174.900 0.317 0.000 1.308 488 G CA -0.632 44.616 45.100 0.246 0.000 0.892 488 G HN 0.235 nan 8.290 nan 0.000 0.504 489 A N -0.381 122.595 122.820 0.261 0.000 2.444 489 A HA 0.576 4.902 4.320 0.010 0.000 0.273 489 A C 0.345 178.024 177.584 0.159 0.000 1.136 489 A CA -0.054 52.087 52.037 0.173 0.000 0.799 489 A CB 0.283 19.354 19.000 0.117 0.000 1.081 489 A HN 1.565 nan 8.150 nan 0.000 0.509 490 V N 4.795 124.714 119.914 0.008 0.000 2.385 490 V HA 0.065 4.191 4.120 0.010 0.000 0.269 490 V C 0.851 176.882 176.094 -0.104 0.000 1.043 490 V CA -0.298 61.882 62.300 -0.201 0.000 0.906 490 V CB 0.651 32.323 31.823 -0.251 0.000 0.995 490 V HN 0.995 nan 8.190 nan 0.000 0.467 491 N N 3.332 121.973 118.700 -0.099 0.000 2.092 491 N HA 0.044 4.790 4.740 0.010 0.000 0.189 491 N C 0.806 176.303 175.510 -0.021 0.000 1.040 491 N CA 1.088 54.122 53.050 -0.026 0.000 0.845 491 N CB 0.062 38.559 38.487 0.015 0.000 1.017 491 N HN 0.658 nan 8.380 nan 0.000 0.426 492 R N -0.483 119.999 120.500 -0.031 0.000 2.643 492 R HA 0.487 4.833 4.340 0.010 0.000 0.269 492 R C -2.075 174.229 176.300 0.008 0.000 1.037 492 R CA -0.437 55.674 56.100 0.018 0.000 0.894 492 R CB 1.502 31.859 30.300 0.095 0.000 1.238 492 R HN -0.179 nan 8.270 nan 0.000 0.459 493 V N 5.347 125.275 119.914 0.024 0.000 2.487 493 V HA 0.510 4.636 4.120 0.010 0.000 0.298 493 V C -0.404 175.752 176.094 0.104 0.000 1.028 493 V CA -0.813 61.512 62.300 0.041 0.000 0.860 493 V CB 1.845 33.663 31.823 -0.009 0.000 0.991 493 V HN 0.540 nan 8.190 nan 0.000 0.427 494 I N 5.628 126.315 120.570 0.195 0.000 2.378 494 I HA 0.428 4.604 4.170 0.010 0.000 0.291 494 I C -0.303 175.962 176.117 0.248 0.000 0.992 494 I CA -0.625 60.806 61.300 0.218 0.000 1.154 494 I CB 1.826 39.964 38.000 0.231 0.000 1.315 494 I HN 0.358 nan 8.210 nan 0.000 0.448 495 I N 7.146 127.821 120.570 0.176 0.000 2.276 495 I HA 0.133 4.309 4.170 0.010 0.000 0.290 495 I C -0.419 175.818 176.117 0.201 0.000 1.109 495 I CA -0.561 60.828 61.300 0.147 0.000 1.229 495 I CB -0.433 37.608 38.000 0.069 0.000 1.452 495 I HN 0.420 nan 8.210 nan 0.000 0.497 496 Y N 5.951 126.331 120.300 0.133 0.000 2.341 496 Y HA 0.356 4.898 4.550 -0.014 0.000 0.340 496 Y C 0.132 176.083 175.900 0.085 0.000 0.997 496 Y CA -0.380 57.806 58.100 0.142 0.000 1.149 496 Y CB 0.935 39.588 38.460 0.323 0.000 1.171 496 Y HN 0.478 nan 8.280 nan 0.000 0.494 497 Q N 5.233 124.787 119.800 -0.410 0.000 2.290 497 Q HA 0.278 4.624 4.340 0.010 0.000 0.259 497 Q C -1.072 174.568 176.000 -0.601 0.000 0.941 497 Q CA -0.664 54.923 55.803 -0.361 0.000 0.912 497 Q CB 1.966 30.584 28.738 -0.201 0.000 1.244 497 Q HN 0.683 nan 8.270 nan 0.000 0.441 498 E N 2.736 122.731 120.200 -0.342 0.000 2.218 498 E HA 0.201 4.557 4.350 0.010 0.000 0.263 498 E C -1.334 175.215 176.600 -0.086 0.000 0.879 498 E CA -0.593 55.671 56.400 -0.227 0.000 0.762 498 E CB 1.387 31.073 29.700 -0.024 0.000 1.166 498 E HN 0.303 nan 8.360 nan 0.000 0.415 499 K N 2.864 123.226 120.400 -0.063 0.000 2.368 499 K HA 0.071 4.397 4.320 0.010 0.000 0.282 499 K C 0.171 176.773 176.600 0.004 0.000 1.035 499 K CA -0.077 56.194 56.287 -0.026 0.000 0.973 499 K CB 0.704 33.191 32.500 -0.022 0.000 0.957 499 K HN 0.465 nan 8.250 nan 0.000 0.474 500 Q N 2.038 121.842 119.800 0.007 0.000 2.242 500 Q HA 0.222 4.568 4.340 0.010 0.000 0.246 500 Q C -0.232 175.779 176.000 0.019 0.000 0.883 500 Q CA -0.129 55.686 55.803 0.020 0.000 0.984 500 Q CB 1.126 29.875 28.738 0.017 0.000 1.096 500 Q HN 0.825 nan 8.270 nan 0.000 0.452 501 G N 1.149 109.959 108.800 0.017 0.000 2.378 501 G HA2 0.077 4.043 3.960 0.010 0.000 0.302 501 G HA3 0.077 4.043 3.960 0.010 0.000 0.302 501 G C -1.170 173.737 174.900 0.012 0.000 1.669 501 G CA -0.954 44.155 45.100 0.015 0.000 0.920 501 G HN 0.097 nan 8.290 nan 0.000 0.697 502 E N 2.058 122.266 120.200 0.013 0.000 2.498 502 E HA 0.324 4.680 4.350 0.010 0.000 0.252 502 E C 0.599 177.203 176.600 0.007 0.000 1.025 502 E CA 0.801 57.207 56.400 0.010 0.000 0.938 502 E CB 0.335 30.041 29.700 0.011 0.000 0.947 502 E HN 1.524 nan 8.360 nan 0.000 0.478 503 E N 1.819 122.022 120.200 0.004 0.000 7.468 503 E HA -0.200 4.156 4.350 0.010 0.000 0.548 503 E C -0.639 175.962 176.600 0.002 0.000 1.444 503 E CA 0.464 56.866 56.400 0.003 0.000 2.845 503 E CB -1.110 28.592 29.700 0.004 0.000 0.914 503 E HN 0.457 nan 8.360 nan 0.000 0.268 504 E N 0.323 120.524 120.200 0.001 0.000 2.033 504 E HA -0.057 4.299 4.350 0.010 0.000 0.197 504 E C 0.829 177.428 176.600 -0.002 0.000 0.955 504 E CA 0.383 56.782 56.400 -0.000 0.000 0.855 504 E CB -0.150 29.550 29.700 0.000 0.000 0.841 504 E HN 0.668 nan 8.360 nan 0.000 0.476 505 D N 0.605 121.004 120.400 -0.001 0.000 4.195 505 D HA -0.217 4.429 4.640 0.010 0.000 0.198 505 D C 0.061 176.361 176.300 -0.000 0.000 1.063 505 D CA 1.950 55.950 54.000 0.000 0.000 2.321 505 D CB -1.443 39.358 40.800 0.002 0.000 1.163 505 D HN 0.283 nan 8.370 nan 0.000 0.415 506 A N 1.894 124.714 122.820 -0.000 0.000 2.445 506 A HA 0.319 4.645 4.320 0.010 0.000 0.242 506 A C 0.524 178.107 177.584 -0.002 0.000 1.075 506 A CA 0.755 52.792 52.037 0.001 0.000 0.777 506 A CB 0.356 19.357 19.000 0.002 0.000 1.013 506 A HN 0.357 nan 8.150 nan 0.000 0.493 507 E N 0.604 120.804 120.200 0.000 0.000 2.398 507 E HA 0.297 4.653 4.350 0.010 0.000 0.263 507 E C -0.963 175.632 176.600 -0.008 0.000 1.046 507 E CA 0.064 56.463 56.400 -0.002 0.000 0.908 507 E CB 0.317 30.018 29.700 0.002 0.000 0.963 507 E HN 0.498 nan 8.360 nan 0.000 0.431 508 I N 5.991 126.552 120.570 -0.015 0.000 2.406 508 I HA 0.310 4.486 4.170 0.010 0.000 0.290 508 I C 0.121 176.223 176.117 -0.025 0.000 0.999 508 I CA -0.672 60.611 61.300 -0.028 0.000 1.124 508 I CB 1.153 39.130 38.000 -0.039 0.000 1.289 508 I HN 0.442 nan 8.210 nan 0.000 0.441 509 I N 4.204 124.758 120.570 -0.027 0.000 2.863 509 I HA 0.724 4.900 4.170 0.010 0.000 0.311 509 I C -0.904 175.196 176.117 -0.028 0.000 1.026 509 I CA -0.928 60.361 61.300 -0.018 0.000 1.077 509 I CB 2.069 40.068 38.000 -0.000 0.000 1.262 509 I HN 0.129 nan 8.210 nan 0.000 0.461 510 V N 3.128 123.031 119.914 -0.018 0.000 2.417 510 V HA 0.441 4.567 4.120 0.010 0.000 0.291 510 V C -0.141 175.949 176.094 -0.006 0.000 1.024 510 V CA -0.675 61.619 62.300 -0.011 0.000 0.861 510 V CB 1.168 32.982 31.823 -0.014 0.000 0.985 510 V HN 0.672 nan 8.190 nan 0.000 0.436 511 K N 5.266 125.691 120.400 0.041 0.000 2.235 511 K HA 0.656 4.982 4.320 0.010 0.000 0.266 511 K C -1.037 175.488 176.600 -0.125 0.000 0.980 511 K CA -0.470 55.756 56.287 -0.101 0.000 0.849 511 K CB 2.185 34.605 32.500 -0.132 0.000 1.098 511 K HN 0.547 nan 8.250 nan 0.000 0.445 512 I N 4.175 124.600 120.570 -0.242 0.000 2.328 512 I HA 0.250 4.427 4.170 0.010 0.000 0.287 512 I C -0.700 175.254 176.117 -0.273 0.000 1.012 512 I CA -0.683 60.533 61.300 -0.139 0.000 1.195 512 I CB 0.407 38.357 38.000 -0.083 0.000 1.350 512 I HN 0.369 nan 8.210 nan 0.000 0.464 513 F N 5.861 125.787 119.950 -0.039 0.000 2.411 513 F HA 0.409 4.938 4.527 0.002 0.000 0.350 513 F C 0.190 175.918 175.800 -0.119 0.000 1.114 513 F CA -0.673 57.265 58.000 -0.104 0.000 1.135 513 F CB 1.398 40.388 39.000 -0.017 0.000 1.120 513 F HN 0.047 nan 8.300 nan 0.000 0.495 514 V N 3.108 122.997 119.914 -0.042 0.000 2.376 514 V HA 0.252 4.378 4.120 0.010 0.000 0.287 514 V C -0.305 175.626 176.094 -0.273 0.000 1.015 514 V CA -0.975 61.216 62.300 -0.181 0.000 0.834 514 V CB 1.350 33.043 31.823 -0.217 0.000 1.001 514 V HN 0.731 nan 8.190 nan 0.000 0.428 515 E N 4.258 124.277 120.200 -0.302 0.000 2.146 515 E HA 0.514 4.870 4.350 0.010 0.000 0.282 515 E C -1.358 175.084 176.600 -0.264 0.000 0.989 515 E CA -0.446 55.809 56.400 -0.243 0.000 0.799 515 E CB 0.827 30.446 29.700 -0.135 0.000 1.088 515 E HN 0.504 nan 8.360 nan 0.000 0.397 516 F N 1.505 121.443 119.950 -0.020 0.000 2.450 516 F HA 0.117 4.653 4.527 0.016 0.000 0.328 516 F C 1.917 177.730 175.800 0.022 0.000 1.068 516 F CA -0.238 57.771 58.000 0.016 0.000 1.007 516 F CB 1.583 40.598 39.000 0.025 0.000 1.251 516 F HN 0.610 nan 8.300 nan 0.000 0.492 517 S N 0.892 116.733 115.700 0.235 0.000 2.402 517 S HA -0.008 4.468 4.470 0.010 0.000 0.229 517 S C 0.367 175.038 174.600 0.119 0.000 1.021 517 S CA 0.823 59.106 58.200 0.138 0.000 0.974 517 S CB -0.205 63.062 63.200 0.112 0.000 0.800 517 S HN 0.541 nan 8.310 nan 0.000 0.484 518 I N -1.495 119.154 120.570 0.132 0.000 3.006 518 I HA 0.585 4.761 4.170 0.010 0.000 0.306 518 I C 0.788 176.945 176.117 0.065 0.000 1.250 518 I CA -0.499 60.850 61.300 0.081 0.000 0.996 518 I CB 1.521 39.555 38.000 0.056 0.000 1.261 518 I HN 0.040 nan 8.210 nan 0.000 0.442 519 A N 2.670 125.512 122.820 0.036 0.000 1.972 519 A HA -0.152 4.174 4.320 0.010 0.000 0.219 519 A C 2.084 179.662 177.584 -0.010 0.000 1.169 519 A CA 2.198 54.244 52.037 0.016 0.000 0.635 519 A CB -0.978 18.024 19.000 0.004 0.000 0.810 519 A HN 0.916 nan 8.150 nan 0.000 0.446 520 S N 0.124 115.816 115.700 -0.013 0.000 2.382 520 S HA -0.206 4.270 4.470 0.010 0.000 0.228 520 S C 1.609 176.184 174.600 -0.042 0.000 1.027 520 S CA 1.414 59.605 58.200 -0.014 0.000 0.991 520 S CB -0.460 62.735 63.200 -0.008 0.000 0.823 520 S HN 0.712 nan 8.310 nan 0.000 0.469 521 E N 1.060 121.203 120.200 -0.094 0.000 2.107 521 E HA -0.061 4.295 4.350 0.010 0.000 0.191 521 E C 2.097 178.295 176.600 -0.670 0.000 0.982 521 E CA 1.498 57.748 56.400 -0.251 0.000 0.809 521 E CB -0.438 29.192 29.700 -0.116 0.000 0.756 521 E HN 0.625 nan 8.360 nan 0.000 0.459 522 T N 0.261 114.485 114.554 -0.551 0.000 2.833 522 T HA -0.192 4.164 4.350 0.010 0.000 0.269 522 T C 1.696 176.202 174.700 -0.323 0.000 1.054 522 T CA 1.164 62.944 62.100 -0.533 0.000 1.135 522 T CB -0.285 68.535 68.868 -0.080 0.000 0.869 522 T HN 0.327 nan 8.240 nan 0.000 0.466 523 H N 1.542 120.454 119.070 -0.264 0.000 2.363 523 H HA 0.044 4.606 4.556 0.010 0.000 0.301 523 H C 2.122 177.320 175.328 -0.216 0.000 1.074 523 H CA 1.274 57.210 56.048 -0.187 0.000 1.354 523 H CB 0.070 29.761 29.762 -0.119 0.000 1.397 523 H HN 0.292 nan 8.280 nan 0.000 0.516 524 K N 0.278 120.524 120.400 -0.256 0.000 2.063 524 K HA -0.094 4.232 4.320 0.010 0.000 0.208 524 K C 2.402 178.709 176.600 -0.488 0.000 1.048 524 K CA 1.099 57.228 56.287 -0.264 0.000 0.928 524 K CB -0.031 32.429 32.500 -0.067 0.000 0.713 524 K HN 0.245 nan 8.250 nan 0.000 0.442 525 A N 1.225 123.619 122.820 -0.710 0.000 1.898 525 A HA -0.129 4.197 4.320 0.010 0.000 0.216 525 A C 2.123 179.294 177.584 -0.689 0.000 1.181 525 A CA 1.241 52.588 52.037 -1.150 0.000 0.620 525 A CB -0.522 17.961 19.000 -0.862 0.000 0.819 525 A HN 0.164 nan 8.150 nan 0.000 0.442 526 I N -0.552 119.752 120.570 -0.444 0.000 2.179 526 I HA -0.270 3.906 4.170 0.010 0.000 0.242 526 I C 2.736 178.681 176.117 -0.286 0.000 1.088 526 I CA 1.168 62.295 61.300 -0.289 0.000 1.357 526 I CB -0.288 37.587 38.000 -0.209 0.000 1.051 526 I HN 0.307 nan 8.210 nan 0.000 0.409 527 Q N 0.487 120.062 119.800 -0.375 0.000 2.084 527 Q HA -0.174 4.172 4.340 0.010 0.000 0.202 527 Q C 2.434 178.317 176.000 -0.194 0.000 0.978 527 Q CA 1.977 57.604 55.803 -0.294 0.000 0.844 527 Q CB -0.437 28.082 28.738 -0.364 0.000 0.898 527 Q HN 0.591 nan 8.270 nan 0.000 0.426 528 A N -0.048 122.630 122.820 -0.236 0.000 1.968 528 A HA -0.030 4.296 4.320 0.010 0.000 0.217 528 A C 2.076 179.632 177.584 -0.047 0.000 1.169 528 A CA 0.826 52.796 52.037 -0.111 0.000 0.638 528 A CB -0.248 18.708 19.000 -0.074 0.000 0.812 528 A HN 0.297 nan 8.150 nan 0.000 0.446 529 L N -1.131 120.025 121.223 -0.112 0.000 2.470 529 L HA 0.114 4.460 4.340 0.010 0.000 0.219 529 L C 0.689 177.578 176.870 0.032 0.000 1.071 529 L CA -0.200 54.670 54.840 0.050 0.000 0.850 529 L CB -0.279 41.798 42.059 0.030 0.000 1.040 529 L HN 0.278 nan 8.230 nan 0.000 0.475 530 N N 0.733 119.402 118.700 -0.052 0.000 2.483 530 N HA 0.197 4.943 4.740 0.010 0.000 0.264 530 N C 1.001 176.471 175.510 -0.067 0.000 1.197 530 N CA 1.350 54.364 53.050 -0.059 0.000 0.927 530 N CB 0.956 39.398 38.487 -0.075 0.000 1.065 530 N HN 0.316 nan 8.380 nan 0.000 0.461 531 G N 2.620 111.361 108.800 -0.098 0.000 2.253 531 G HA2 -0.287 3.679 3.960 0.010 0.000 0.251 531 G HA3 -0.287 3.679 3.960 0.010 0.000 0.251 531 G C 0.378 175.191 174.900 -0.146 0.000 0.998 531 G CA -0.013 45.017 45.100 -0.115 0.000 0.621 531 G HN 0.659 nan 8.290 nan 0.000 0.524 532 R N -0.598 119.800 120.500 -0.169 0.000 2.679 532 R HA 0.291 4.637 4.340 0.010 0.000 0.268 532 R C -0.396 175.623 176.300 -0.469 0.000 1.044 532 R CA 0.089 56.009 56.100 -0.300 0.000 1.105 532 R CB 0.262 30.259 30.300 -0.503 0.000 0.989 532 R HN 0.263 nan 8.270 nan 0.000 0.447 533 W N 2.948 123.946 121.300 -0.503 0.000 2.390 533 W HA 0.315 4.983 4.660 0.012 0.000 0.312 533 W C -0.569 175.631 176.519 -0.531 0.000 1.123 533 W CA -0.081 57.048 57.345 -0.360 0.000 1.202 533 W CB 0.673 30.024 29.460 -0.183 0.000 1.251 533 W HN 0.380 nan 8.180 nan 0.000 0.511 534 F N 2.470 122.518 119.950 0.163 0.000 2.507 534 F HA 0.465 5.000 4.527 0.014 0.000 0.328 534 F C 0.782 176.649 175.800 0.113 0.000 1.136 534 F CA -1.055 57.012 58.000 0.111 0.000 0.930 534 F CB 1.840 40.870 39.000 0.049 0.000 1.166 534 F HN 0.580 nan 8.300 nan 0.000 0.436 535 A N 2.678 125.671 122.820 0.289 0.000 2.783 535 A HA 0.049 4.375 4.320 0.010 0.000 0.292 535 A C 1.445 179.139 177.584 0.183 0.000 1.495 535 A CA 1.222 53.373 52.037 0.191 0.000 0.787 535 A CB -1.996 17.094 19.000 0.150 0.000 1.017 535 A HN 2.219 nan 8.150 nan 0.000 0.516 536 G N -1.932 107.009 108.800 0.235 0.000 2.136 536 G HA2 -0.125 3.841 3.960 0.010 0.000 0.242 536 G HA3 -0.125 3.841 3.960 0.010 0.000 0.242 536 G C -0.078 175.073 174.900 0.417 0.000 0.989 536 G CA 1.023 46.289 45.100 0.277 0.000 0.682 536 G HN 2.262 nan 8.290 nan 0.000 0.522 537 R N -0.887 119.825 120.500 0.354 0.000 2.621 537 R HA 0.698 5.044 4.340 0.010 0.000 0.284 537 R C -0.576 175.544 176.300 -0.299 0.000 0.998 537 R CA -1.162 54.998 56.100 0.100 0.000 0.895 537 R CB 1.685 32.012 30.300 0.046 0.000 1.195 537 R HN 0.103 nan 8.270 nan 0.000 0.450 538 K N 2.466 122.266 120.400 -1.000 0.000 2.312 538 K HA 0.200 4.526 4.320 0.010 0.000 0.287 538 K C -0.705 175.577 176.600 -0.531 0.000 1.062 538 K CA -0.418 55.095 56.287 -1.291 0.000 0.934 538 K CB 1.111 32.599 32.500 -1.687 0.000 1.027 538 K HN 0.422 nan 8.250 nan 0.000 0.478 539 V N 4.963 124.680 119.914 -0.330 0.000 2.481 539 V HA 0.189 4.315 4.120 0.010 0.000 0.286 539 V C -0.229 175.799 176.094 -0.111 0.000 1.042 539 V CA -0.882 61.360 62.300 -0.097 0.000 0.928 539 V CB 1.691 33.616 31.823 0.170 0.000 0.986 539 V HN 0.473 nan 8.190 nan 0.000 0.462 540 V N 4.565 124.426 119.914 -0.088 0.000 2.364 540 V HA 0.642 4.768 4.120 0.010 0.000 0.272 540 V C 0.489 176.550 176.094 -0.055 0.000 1.036 540 V CA -0.367 61.889 62.300 -0.074 0.000 0.880 540 V CB 1.188 32.970 31.823 -0.068 0.000 0.991 540 V HN 0.974 nan 8.190 nan 0.000 0.460 541 A N 4.821 127.611 122.820 -0.049 0.000 2.304 541 A HA 0.853 5.179 4.320 0.010 0.000 0.323 541 A C -0.297 177.255 177.584 -0.053 0.000 1.195 541 A CA -0.454 51.550 52.037 -0.054 0.000 0.826 541 A CB 0.996 19.959 19.000 -0.062 0.000 1.184 541 A HN 0.869 nan 8.150 nan 0.000 0.496 542 E N 1.484 121.662 120.200 -0.037 0.000 2.363 542 E HA 0.451 4.807 4.350 0.010 0.000 0.281 542 E C -0.921 175.694 176.600 0.024 0.000 0.953 542 E CA -0.804 55.591 56.400 -0.009 0.000 0.778 542 E CB 1.969 31.670 29.700 0.002 0.000 1.220 542 E HN 0.833 nan 8.360 nan 0.000 0.431 543 V N 1.460 121.394 119.914 0.033 0.000 2.655 543 V HA 0.254 4.380 4.120 0.010 0.000 0.300 543 V C -0.480 175.683 176.094 0.116 0.000 1.044 543 V CA -0.063 62.274 62.300 0.061 0.000 1.095 543 V CB 0.061 31.905 31.823 0.035 0.000 0.952 543 V HN 0.625 nan 8.190 nan 0.000 0.485 544 Y N 2.306 122.617 120.300 0.019 0.000 2.393 544 Y HA 0.457 5.019 4.550 0.020 0.000 0.341 544 Y C 0.302 176.240 175.900 0.063 0.000 0.988 544 Y CA -1.060 57.082 58.100 0.070 0.000 1.078 544 Y CB 1.547 40.107 38.460 0.166 0.000 1.203 544 Y HN 0.991 nan 8.280 nan 0.000 0.453 545 D N 4.107 124.264 120.400 -0.405 0.000 2.502 545 D HA -0.091 4.555 4.640 0.010 0.000 0.249 545 D C 1.083 177.386 176.300 0.006 0.000 1.188 545 D CA 0.806 54.682 54.000 -0.208 0.000 0.890 545 D CB 0.953 41.585 40.800 -0.281 0.000 1.140 545 D HN 0.782 nan 8.370 nan 0.000 0.505 546 Q N 2.980 122.821 119.800 0.067 0.000 2.119 546 Q HA -0.231 4.115 4.340 0.010 0.000 0.201 546 Q C 1.601 177.700 176.000 0.164 0.000 0.972 546 Q CA 1.305 57.196 55.803 0.146 0.000 0.847 546 Q CB 0.102 28.895 28.738 0.092 0.000 0.903 546 Q HN 0.779 nan 8.270 nan 0.000 0.433 547 E N -0.003 120.247 120.200 0.083 0.000 2.106 547 E HA -0.200 4.156 4.350 0.010 0.000 0.192 547 E C 1.999 178.638 176.600 0.065 0.000 0.984 547 E CA 0.818 57.254 56.400 0.059 0.000 0.806 547 E CB 0.134 29.847 29.700 0.021 0.000 0.750 547 E HN 0.302 nan 8.360 nan 0.000 0.458 548 R N -0.462 120.080 120.500 0.070 0.000 2.073 548 R HA -0.146 4.200 4.340 0.010 0.000 0.234 548 R C 2.313 178.708 176.300 0.159 0.000 1.134 548 R CA 1.559 57.714 56.100 0.090 0.000 0.952 548 R CB -0.505 29.827 30.300 0.053 0.000 0.850 548 R HN 0.231 nan 8.270 nan 0.000 0.433 549 F N 2.335 122.358 119.950 0.121 0.000 2.102 549 F HA -0.202 4.333 4.527 0.013 0.000 0.298 549 F C 1.711 177.479 175.800 -0.053 0.000 1.105 549 F CA 1.679 59.688 58.000 0.014 0.000 1.239 549 F CB -0.183 38.866 39.000 0.082 0.000 0.991 549 F HN -0.060 nan 8.300 nan 0.000 0.474 550 D N -0.003 120.458 120.400 0.101 0.000 2.190 550 D HA -0.203 4.443 4.640 0.010 0.000 0.200 550 D C 1.292 177.534 176.300 -0.096 0.000 0.992 550 D CA 1.308 55.305 54.000 -0.004 0.000 0.854 550 D CB -0.496 40.340 40.800 0.060 0.000 0.936 550 D HN 0.422 nan 8.370 nan 0.000 0.462 551 N N -0.001 118.651 118.700 -0.080 0.000 2.276 551 N HA 0.020 4.766 4.740 0.010 0.000 0.212 551 N C -0.346 175.085 175.510 -0.132 0.000 1.127 551 N CA 0.081 53.080 53.050 -0.085 0.000 0.834 551 N CB 0.708 39.171 38.487 -0.040 0.000 1.014 551 N HN -0.154 nan 8.380 nan 0.000 0.491 552 S N 0.720 116.276 115.700 -0.239 0.000 3.561 552 S HA -0.179 4.297 4.470 0.010 0.000 0.318 552 S C -0.224 174.241 174.600 -0.225 0.000 1.181 552 S CA 0.687 58.709 58.200 -0.297 0.000 0.916 552 S CB -1.187 61.882 63.200 -0.219 0.000 0.966 552 S HN 0.528 nan 8.310 nan 0.000 0.550 553 D N 0.648 120.957 120.400 -0.153 0.000 2.428 553 D HA 0.479 5.125 4.640 0.010 0.000 0.221 553 D C 0.162 176.435 176.300 -0.045 0.000 1.123 553 D CA -0.506 53.455 54.000 -0.065 0.000 0.869 553 D CB 0.455 41.261 40.800 0.009 0.000 1.032 553 D HN 0.094 nan 8.370 nan 0.000 0.506 554 L N 3.002 124.090 121.223 -0.225 0.000 2.910 554 L HA 0.131 4.477 4.340 0.010 0.000 0.252 554 L C 1.897 178.740 176.870 -0.046 0.000 1.195 554 L CA 0.144 54.710 54.840 -0.457 0.000 1.003 554 L CB -0.094 41.156 42.059 -1.348 0.000 1.328 554 L HN 0.413 nan 8.230 nan 0.000 0.540 555 S N -1.760 114.038 115.700 0.164 0.000 2.528 555 S HA 0.314 4.790 4.470 0.010 0.000 0.219 555 S C 1.099 175.867 174.600 0.280 0.000 0.985 555 S CA 0.205 58.545 58.200 0.233 0.000 0.914 555 S CB 0.218 63.515 63.200 0.162 0.000 0.776 555 S HN 0.224 nan 8.310 nan 0.000 0.526 556 A N 0.000 123.059 122.820 0.399 0.000 2.254 556 A HA 0.000 4.326 4.320 0.010 0.000 0.244 556 A CA 0.000 52.222 52.037 0.308 0.000 0.836 556 A CB 0.000 19.045 19.000 0.076 0.000 0.831 556 A HN 0.000 nan 8.150 nan 0.000 0.486