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 3lw9_1_A DATA FIRST_RESID 358 DATA SEQUENCE ETVPLILLVP KSRREDLEKA QLAERXRSQF FIDYGVRLPE VLLRDGEGLD DATA SEQUENCE DNSIVLLINE IRVEQFTVYF DLXRVVNYSD EVVSFGINPT IHQQGSSQYF DATA SEQUENCE WVTHEEGEKL REXGYVLRNA LDELYHCLAV TLARNVNEYF GIQETKHXLD DATA SEQUENCE QLEAKFPDLL KEVLRH 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 358 E HA 0.000 nan 4.350 nan 0.000 0.291 358 E C 0.000 176.602 176.600 0.003 0.000 1.382 358 E CA 0.000 56.405 56.400 0.008 0.000 0.976 358 E CB 0.000 29.705 29.700 0.009 0.000 0.812 359 T N -2.539 112.014 114.554 -0.002 0.000 2.990 359 T HA 0.199 4.560 4.350 0.019 0.000 0.250 359 T C 0.800 175.497 174.700 -0.006 0.000 1.041 359 T CA 0.134 62.232 62.100 -0.003 0.000 1.010 359 T CB 0.393 69.260 68.868 -0.002 0.000 1.003 359 T HN 0.108 nan 8.240 nan 0.000 0.499 360 V N 4.914 124.822 119.914 -0.010 0.000 2.383 360 V HA 0.423 4.555 4.120 0.019 0.000 0.275 360 V C -2.201 173.885 176.094 -0.014 0.000 1.036 360 V CA -2.184 60.109 62.300 -0.012 0.000 0.889 360 V CB 1.096 32.910 31.823 -0.015 0.000 0.985 360 V HN 0.312 nan 8.190 nan 0.000 0.459 361 P HA 0.218 nan 4.420 nan 0.000 0.272 361 P C -0.615 176.675 177.300 -0.017 0.000 1.223 361 P CA -0.285 62.807 63.100 -0.013 0.000 0.784 361 P CB 0.732 32.427 31.700 -0.008 0.000 0.923 362 L N 2.731 123.943 121.223 -0.019 0.000 2.331 362 L HA 0.330 4.681 4.340 0.019 0.000 0.278 362 L C 0.416 177.282 176.870 -0.006 0.000 1.106 362 L CA -0.544 54.285 54.840 -0.018 0.000 0.824 362 L CB 0.197 42.241 42.059 -0.024 0.000 1.142 362 L HN 0.205 nan 8.230 nan 0.000 0.443 363 I N 4.833 125.399 120.570 -0.007 0.000 2.404 363 I HA 0.397 4.579 4.170 0.019 0.000 0.293 363 I C -0.118 176.003 176.117 0.006 0.000 0.992 363 I CA -0.521 60.778 61.300 -0.002 0.000 1.149 363 I CB 1.791 39.784 38.000 -0.011 0.000 1.315 363 I HN 0.456 nan 8.210 nan 0.000 0.446 364 L N 6.134 127.369 121.223 0.021 0.000 2.294 364 L HA 0.382 4.733 4.340 0.019 0.000 0.283 364 L C -0.664 176.219 176.870 0.021 0.000 1.015 364 L CA -0.995 53.867 54.840 0.036 0.000 0.831 364 L CB 1.458 43.564 42.059 0.078 0.000 1.217 364 L HN 0.258 nan 8.230 nan 0.000 0.420 365 L N 5.095 126.320 121.223 0.003 0.000 2.418 365 L HA 0.317 4.669 4.340 0.019 0.000 0.274 365 L C 0.297 177.176 176.870 0.016 0.000 1.135 365 L CA 0.214 55.052 54.840 -0.003 0.000 0.870 365 L CB 0.963 43.008 42.059 -0.023 0.000 1.154 365 L HN 0.368 nan 8.230 nan 0.000 0.462 366 V N 2.198 122.120 119.914 0.013 0.000 3.074 366 V HA 0.788 4.919 4.120 0.019 0.000 0.314 366 V C -2.677 173.411 176.094 -0.009 0.000 1.117 366 V CA -2.649 59.666 62.300 0.025 0.000 1.014 366 V CB 2.032 33.862 31.823 0.012 0.000 1.057 366 V HN 0.516 nan 8.190 nan 0.000 0.438 367 P HA 0.299 nan 4.420 nan 0.000 0.271 367 P C 0.269 177.529 177.300 -0.066 0.000 1.216 367 P CA -0.133 62.946 63.100 -0.035 0.000 0.776 367 P CB 0.557 32.243 31.700 -0.024 0.000 0.881 368 K N 1.214 121.585 120.400 -0.048 0.000 2.103 368 K HA -0.125 4.206 4.320 0.019 0.000 0.207 368 K C 1.804 178.366 176.600 -0.064 0.000 1.048 368 K CA 2.050 58.307 56.287 -0.049 0.000 0.930 368 K CB -0.383 32.096 32.500 -0.035 0.000 0.716 368 K HN 0.545 nan 8.250 nan 0.000 0.444 369 S N 0.407 116.065 115.700 -0.069 0.000 2.515 369 S HA 0.015 4.496 4.470 0.019 0.000 0.231 369 S C 1.623 176.150 174.600 -0.122 0.000 0.987 369 S CA 0.372 58.526 58.200 -0.076 0.000 0.936 369 S CB 0.084 63.249 63.200 -0.058 0.000 0.766 369 S HN 0.163 nan 8.310 nan 0.000 0.528 370 R N 0.740 121.128 120.500 -0.187 0.000 2.282 370 R HA 0.309 4.661 4.340 0.019 0.000 0.195 370 R C 2.212 178.370 176.300 -0.237 0.000 0.909 370 R CA 0.095 56.009 56.100 -0.310 0.000 1.039 370 R CB -0.558 29.361 30.300 -0.636 0.000 1.015 370 R HN 0.495 nan 8.270 nan 0.000 0.513 371 R N 1.505 121.914 120.500 -0.153 0.000 2.083 371 R HA -0.187 4.165 4.340 0.019 0.000 0.237 371 R C 1.586 177.837 176.300 -0.081 0.000 1.137 371 R CA 1.919 57.957 56.100 -0.103 0.000 0.951 371 R CB 0.080 30.340 30.300 -0.066 0.000 0.851 371 R HN 0.032 nan 8.270 nan 0.000 0.434 372 E N 0.433 120.590 120.200 -0.072 0.000 2.072 372 E HA -0.154 4.208 4.350 0.019 0.000 0.191 372 E C 1.475 178.045 176.600 -0.051 0.000 0.985 372 E CA 1.727 58.096 56.400 -0.051 0.000 0.801 372 E CB -0.065 29.611 29.700 -0.040 0.000 0.750 372 E HN 0.322 nan 8.360 nan 0.000 0.452 373 D N -0.057 120.300 120.400 -0.071 0.000 2.123 373 D HA -0.170 4.481 4.640 0.019 0.000 0.196 373 D C 1.913 178.182 176.300 -0.052 0.000 0.992 373 D CA 0.932 54.895 54.000 -0.062 0.000 0.833 373 D CB -0.195 40.553 40.800 -0.086 0.000 0.954 373 D HN 0.257 nan 8.370 nan 0.000 0.455 374 L N 0.772 121.946 121.223 -0.080 0.000 2.093 374 L HA -0.114 4.238 4.340 0.019 0.000 0.208 374 L C 2.365 179.229 176.870 -0.009 0.000 1.085 374 L CA 0.894 55.711 54.840 -0.039 0.000 0.755 374 L CB -0.308 41.718 42.059 -0.055 0.000 0.904 374 L HN -0.025 nan 8.230 nan 0.000 0.435 375 E N 0.663 120.852 120.200 -0.019 0.000 2.047 375 E HA -0.194 4.167 4.350 0.019 0.000 0.191 375 E C 2.145 178.743 176.600 -0.002 0.000 0.987 375 E CA 1.075 57.471 56.400 -0.007 0.000 0.799 375 E CB -0.072 29.620 29.700 -0.013 0.000 0.752 375 E HN 0.470 nan 8.360 nan 0.000 0.449 376 K N 0.541 120.936 120.400 -0.007 0.000 2.147 376 K HA -0.050 4.281 4.320 0.019 0.000 0.205 376 K C 1.934 178.537 176.600 0.006 0.000 1.049 376 K CA 1.029 57.315 56.287 -0.002 0.000 0.936 376 K CB -0.039 32.458 32.500 -0.005 0.000 0.722 376 K HN 0.007 nan 8.250 nan 0.000 0.446 377 A N 0.699 123.525 122.820 0.011 0.000 2.235 377 A HA -0.076 4.255 4.320 0.019 0.000 0.208 377 A C 0.152 177.752 177.584 0.027 0.000 1.172 377 A CA 0.300 52.351 52.037 0.024 0.000 0.786 377 A CB -0.140 18.884 19.000 0.039 0.000 0.804 377 A HN 0.383 nan 8.150 nan 0.000 0.479 378 Q N -2.165 117.648 119.800 0.021 0.000 2.478 378 Q HA -0.234 4.118 4.340 0.019 0.000 0.286 378 Q C 0.738 176.759 176.000 0.034 0.000 1.299 378 Q CA 0.510 56.327 55.803 0.022 0.000 0.826 378 Q CB -2.081 26.667 28.738 0.017 0.000 1.199 378 Q HN 0.607 nan 8.270 nan 0.000 0.451 379 L N -0.171 121.079 121.223 0.045 0.000 2.012 379 L HA -0.198 4.154 4.340 0.019 0.000 0.210 379 L C 2.242 179.153 176.870 0.068 0.000 1.073 379 L CA 2.710 57.591 54.840 0.068 0.000 0.748 379 L CB -0.645 41.464 42.059 0.084 0.000 0.891 379 L HN 0.446 nan 8.230 nan 0.000 0.431 380 A N -0.904 121.949 122.820 0.055 0.000 1.873 380 A HA -0.247 4.085 4.320 0.019 0.000 0.218 380 A C 2.274 179.888 177.584 0.050 0.000 1.193 380 A CA 1.989 54.057 52.037 0.052 0.000 0.629 380 A CB -0.761 18.260 19.000 0.035 0.000 0.826 380 A HN 0.557 nan 8.150 nan 0.000 0.447 381 E N 0.064 120.286 120.200 0.036 0.000 2.106 381 E HA -0.075 4.286 4.350 0.019 0.000 0.192 381 E C 1.206 177.825 176.600 0.032 0.000 0.984 381 E CA 0.292 56.711 56.400 0.030 0.000 0.806 381 E CB -0.164 29.547 29.700 0.018 0.000 0.750 381 E HN 0.580 nan 8.360 nan 0.000 0.458 385 S N 1.150 116.923 115.700 0.121 0.000 2.355 385 S HA -0.177 4.304 4.470 0.019 0.000 0.222 385 S C 1.643 176.313 174.600 0.117 0.000 1.031 385 S CA 1.626 59.892 58.200 0.110 0.000 0.993 385 S CB -0.104 63.121 63.200 0.042 0.000 0.859 385 S HN 0.151 nan 8.310 nan 0.000 0.453 386 Q N 0.489 120.285 119.800 -0.007 0.000 2.079 386 Q HA 0.033 4.385 4.340 0.019 0.000 0.200 386 Q C 1.726 177.797 176.000 0.118 0.000 0.974 386 Q CA 1.319 57.037 55.803 -0.141 0.000 0.840 386 Q CB -0.528 27.785 28.738 -0.708 0.000 0.898 386 Q HN 0.494 nan 8.270 nan 0.000 0.430 387 F N -0.582 119.511 119.950 0.237 0.000 2.171 387 F HA -0.168 4.369 4.527 0.017 0.000 0.300 387 F C 1.758 177.771 175.800 0.354 0.000 1.090 387 F CA 1.250 59.533 58.000 0.472 0.000 1.293 387 F CB -0.356 38.910 39.000 0.443 0.000 1.013 387 F HN 0.225 nan 8.300 nan 0.000 0.486 388 F N 0.346 120.453 119.950 0.263 0.000 2.146 388 F HA -0.162 4.377 4.527 0.020 0.000 0.298 388 F C 2.077 177.893 175.800 0.026 0.000 1.096 388 F CA 1.638 59.720 58.000 0.137 0.000 1.275 388 F CB -0.567 38.508 39.000 0.124 0.000 1.008 388 F HN -0.081 nan 8.300 nan 0.000 0.480 389 I N 0.138 120.728 120.570 0.034 0.000 2.226 389 I HA -0.294 3.887 4.170 0.019 0.000 0.245 389 I C 1.866 177.840 176.117 -0.238 0.000 1.100 389 I CA 1.586 62.827 61.300 -0.097 0.000 1.374 389 I CB -0.460 37.527 38.000 -0.022 0.000 1.057 389 I HN 0.051 nan 8.210 nan 0.000 0.413 390 D N -0.609 119.623 120.400 -0.280 0.000 2.183 390 D HA -0.128 4.524 4.640 0.019 0.000 0.203 390 D C 1.476 177.276 176.300 -0.832 0.000 0.969 390 D CA 1.578 55.239 54.000 -0.565 0.000 0.842 390 D CB 0.054 40.408 40.800 -0.743 0.000 0.957 390 D HN 0.397 nan 8.370 nan 0.000 0.484 391 Y N -1.422 118.644 120.300 -0.390 0.000 2.423 391 Y HA 0.323 4.884 4.550 0.018 0.000 0.257 391 Y C 1.736 177.410 175.900 -0.377 0.000 1.087 391 Y CA 0.176 58.023 58.100 -0.421 0.000 1.258 391 Y CB 0.793 38.836 38.460 -0.695 0.000 1.237 391 Y HN -0.016 nan 8.280 nan 0.000 0.517 392 G N 0.909 109.456 108.800 -0.421 0.000 2.155 392 G HA2 -0.250 3.721 3.960 0.019 0.000 0.257 392 G HA3 -0.250 3.721 3.960 0.019 0.000 0.257 392 G C -0.269 174.496 174.900 -0.225 0.000 0.983 392 G CA 0.427 45.149 45.100 -0.630 0.000 0.676 392 G HN 0.155 nan 8.290 nan 0.000 0.528 393 V N 0.155 120.095 119.914 0.043 0.000 2.581 393 V HA 0.608 4.740 4.120 0.019 0.000 0.303 393 V C 0.719 177.161 176.094 0.580 0.000 1.041 393 V CA -0.953 61.534 62.300 0.312 0.000 0.907 393 V CB 1.867 33.873 31.823 0.304 0.000 0.994 393 V HN 0.362 nan 8.190 nan 0.000 0.442 394 R N 3.514 124.298 120.500 0.474 0.000 2.204 394 R HA 0.421 4.773 4.340 0.019 0.000 0.341 394 R C -0.919 175.521 176.300 0.232 0.000 1.035 394 R CA -0.722 55.595 56.100 0.362 0.000 0.887 394 R CB 0.467 30.887 30.300 0.199 0.000 1.114 394 R HN 0.509 nan 8.270 nan 0.000 0.473 395 L N 6.778 128.130 121.223 0.214 0.000 2.483 395 L HA 0.193 4.544 4.340 0.019 0.000 0.276 395 L C -1.560 175.328 176.870 0.030 0.000 1.213 395 L CA -1.406 53.457 54.840 0.038 0.000 0.843 395 L CB 0.096 42.132 42.059 -0.039 0.000 1.107 395 L HN 0.621 nan 8.230 nan 0.000 0.487 396 P HA 0.084 nan 4.420 nan 0.000 0.286 396 P C -0.899 176.401 177.300 -0.001 0.000 1.293 396 P CA -0.696 62.403 63.100 -0.001 0.000 0.770 396 P CB 0.204 31.897 31.700 -0.012 0.000 1.206 397 E N -0.800 119.400 120.200 -0.000 0.000 2.415 397 E HA 0.188 4.549 4.350 0.019 0.000 0.262 397 E C -0.925 175.676 176.600 0.002 0.000 1.038 397 E CA -0.567 55.835 56.400 0.003 0.000 0.921 397 E CB 0.230 29.930 29.700 0.001 0.000 0.950 397 E HN 0.049 nan 8.360 nan 0.000 0.438 398 V N 4.932 124.852 119.914 0.010 0.000 2.357 398 V HA 0.271 4.403 4.120 0.019 0.000 0.284 398 V C -0.049 176.055 176.094 0.016 0.000 1.018 398 V CA -0.650 61.659 62.300 0.015 0.000 0.841 398 V CB 0.812 32.653 31.823 0.030 0.000 0.991 398 V HN 0.573 nan 8.190 nan 0.000 0.437 399 L N 5.619 126.849 121.223 0.012 0.000 2.329 399 L HA 0.560 4.911 4.340 0.019 0.000 0.279 399 L C -0.822 176.056 176.870 0.013 0.000 1.014 399 L CA -0.816 54.030 54.840 0.009 0.000 0.814 399 L CB 1.754 43.815 42.059 0.002 0.000 1.257 399 L HN 0.333 nan 8.230 nan 0.000 0.424 400 L N 3.990 125.220 121.223 0.012 0.000 2.334 400 L HA 0.569 4.920 4.340 0.019 0.000 0.277 400 L C 0.016 176.886 176.870 0.000 0.000 1.075 400 L CA -0.084 54.762 54.840 0.011 0.000 0.804 400 L CB 0.963 43.027 42.059 0.009 0.000 1.174 400 L HN 0.500 nan 8.230 nan 0.000 0.438 401 R N 0.980 121.478 120.500 -0.002 0.000 2.698 401 R HA 0.344 4.696 4.340 0.019 0.000 0.275 401 R C -1.361 174.931 176.300 -0.013 0.000 1.001 401 R CA -1.048 55.046 56.100 -0.009 0.000 0.896 401 R CB 1.627 31.921 30.300 -0.010 0.000 1.218 401 R HN 0.472 nan 8.270 nan 0.000 0.462 402 D N 0.825 121.214 120.400 -0.018 0.000 2.425 402 D HA 0.178 4.830 4.640 0.019 0.000 0.247 402 D C 0.422 176.711 176.300 -0.019 0.000 1.147 402 D CA 0.633 54.620 54.000 -0.021 0.000 0.879 402 D CB 0.935 41.722 40.800 -0.023 0.000 1.179 402 D HN 0.584 nan 8.370 nan 0.000 0.456 403 G N 2.423 111.211 108.800 -0.019 0.000 2.350 403 G HA2 0.151 4.123 3.960 0.019 0.000 0.306 403 G HA3 0.151 4.123 3.960 0.019 0.000 0.306 403 G C 0.111 174.999 174.900 -0.021 0.000 1.094 403 G CA -0.592 44.495 45.100 -0.020 0.000 0.953 403 G HN 0.190 nan 8.290 nan 0.000 0.420 404 E N 1.449 121.636 120.200 -0.020 0.000 2.417 404 E HA 0.224 4.586 4.350 0.019 0.000 0.261 404 E C 1.375 177.963 176.600 -0.020 0.000 1.000 404 E CA 0.965 57.354 56.400 -0.019 0.000 0.919 404 E CB 1.001 30.690 29.700 -0.018 0.000 0.955 404 E HN 0.963 nan 8.360 nan 0.000 0.455 405 G N 2.514 111.303 108.800 -0.018 0.000 2.189 405 G HA2 -0.318 3.654 3.960 0.019 0.000 0.267 405 G HA3 -0.318 3.654 3.960 0.019 0.000 0.267 405 G C 0.132 175.020 174.900 -0.021 0.000 0.975 405 G CA 0.256 45.345 45.100 -0.018 0.000 0.644 405 G HN 0.418 nan 8.290 nan 0.000 0.537 406 L N 2.281 123.491 121.223 -0.022 0.000 2.433 406 L HA 0.445 4.797 4.340 0.019 0.000 0.275 406 L C 0.331 177.189 176.870 -0.021 0.000 1.128 406 L CA -0.618 54.208 54.840 -0.024 0.000 0.875 406 L CB 0.303 42.350 42.059 -0.021 0.000 1.171 406 L HN 0.177 nan 8.230 nan 0.000 0.463 407 D N 2.628 123.013 120.400 -0.026 0.000 2.354 407 D HA 0.023 4.675 4.640 0.019 0.000 0.238 407 D C -0.160 176.129 176.300 -0.019 0.000 1.250 407 D CA -0.108 53.877 54.000 -0.026 0.000 0.911 407 D CB 0.349 41.128 40.800 -0.036 0.000 1.163 407 D HN 0.483 nan 8.370 nan 0.000 0.456 408 D N -0.151 120.241 120.400 -0.012 0.000 2.357 408 D HA 0.031 4.683 4.640 0.019 0.000 0.242 408 D C 0.334 176.614 176.300 -0.032 0.000 1.153 408 D CA -0.006 54.007 54.000 0.022 0.000 0.918 408 D CB 0.306 41.125 40.800 0.031 0.000 1.181 408 D HN 0.274 nan 8.370 nan 0.000 0.435 409 N N 0.319 119.053 118.700 0.057 0.000 2.800 409 N HA -0.178 4.573 4.740 0.019 0.000 0.250 409 N C -1.018 174.255 175.510 -0.396 0.000 1.078 409 N CA 0.795 53.645 53.050 -0.333 0.000 0.804 409 N CB -1.334 36.746 38.487 -0.678 0.000 1.135 409 N HN 0.202 nan 8.380 nan 0.000 0.565 410 S N 0.437 116.060 115.700 -0.128 0.000 2.521 410 S HA 0.741 5.223 4.470 0.019 0.000 0.295 410 S C 0.053 174.651 174.600 -0.003 0.000 1.098 410 S CA -0.686 57.440 58.200 -0.123 0.000 0.999 410 S CB 2.393 65.529 63.200 -0.107 0.000 1.034 410 S HN 0.134 nan 8.310 nan 0.000 0.483 411 I N 2.567 123.133 120.570 -0.007 0.000 2.582 411 I HA 0.431 4.613 4.170 0.019 0.000 0.292 411 I C -0.964 175.096 176.117 -0.095 0.000 1.066 411 I CA -0.797 60.532 61.300 0.049 0.000 1.053 411 I CB 2.046 40.169 38.000 0.206 0.000 1.241 411 I HN 0.300 nan 8.210 nan 0.000 0.421 412 V N 6.084 125.941 119.914 -0.096 0.000 2.417 412 V HA 0.328 4.459 4.120 0.019 0.000 0.291 412 V C -0.226 175.778 176.094 -0.151 0.000 1.024 412 V CA -0.734 61.456 62.300 -0.183 0.000 0.861 412 V CB 2.175 33.922 31.823 -0.127 0.000 0.985 412 V HN 0.448 nan 8.190 nan 0.000 0.436 413 L N 7.249 128.323 121.223 -0.247 0.000 2.260 413 L HA 0.545 4.897 4.340 0.019 0.000 0.289 413 L C -0.547 176.261 176.870 -0.103 0.000 1.057 413 L CA 0.371 55.134 54.840 -0.127 0.000 0.811 413 L CB 0.484 42.471 42.059 -0.121 0.000 1.184 413 L HN 0.517 nan 8.230 nan 0.000 0.429 414 L N 6.379 127.567 121.223 -0.059 0.000 2.317 414 L HA 0.575 4.926 4.340 0.019 0.000 0.281 414 L C -0.437 176.411 176.870 -0.036 0.000 1.024 414 L CA -0.564 54.247 54.840 -0.049 0.000 0.810 414 L CB 1.667 43.703 42.059 -0.039 0.000 1.240 414 L HN 0.507 nan 8.230 nan 0.000 0.427 415 I N 2.857 123.405 120.570 -0.036 0.000 2.466 415 I HA 0.230 4.411 4.170 0.019 0.000 0.289 415 I C 0.003 176.104 176.117 -0.027 0.000 1.026 415 I CA -0.531 60.750 61.300 -0.031 0.000 1.078 415 I CB 1.794 39.773 38.000 -0.034 0.000 1.249 415 I HN 0.750 nan 8.210 nan 0.000 0.429 416 N N 4.590 123.276 118.700 -0.023 0.000 2.721 416 N HA -0.216 4.536 4.740 0.019 0.000 0.249 416 N C 0.207 175.706 175.510 -0.019 0.000 1.072 416 N CA 1.195 54.234 53.050 -0.019 0.000 0.710 416 N CB -0.457 38.019 38.487 -0.017 0.000 0.993 416 N HN 0.722 nan 8.380 nan 0.000 0.547 417 E N -2.900 117.287 120.200 -0.021 0.000 3.286 417 E HA -0.231 4.131 4.350 0.019 0.000 0.292 417 E C -0.263 176.322 176.600 -0.025 0.000 0.928 417 E CA 1.355 57.742 56.400 -0.022 0.000 0.982 417 E CB -1.788 27.901 29.700 -0.018 0.000 1.500 417 E HN 0.699 nan 8.360 nan 0.000 0.441 418 I N 1.121 121.675 120.570 -0.027 0.000 2.377 418 I HA 0.225 4.407 4.170 0.019 0.000 0.293 418 I C 0.942 177.034 176.117 -0.041 0.000 0.987 418 I CA -0.667 60.615 61.300 -0.030 0.000 1.185 418 I CB 1.108 39.094 38.000 -0.024 0.000 1.341 418 I HN -0.225 nan 8.210 nan 0.000 0.455 419 R N 4.117 124.588 120.500 -0.048 0.000 2.449 419 R HA 0.148 4.500 4.340 0.019 0.000 0.296 419 R C 0.465 176.722 176.300 -0.072 0.000 1.047 419 R CA -0.159 55.900 56.100 -0.069 0.000 1.018 419 R CB 0.825 31.081 30.300 -0.072 0.000 0.962 419 R HN 0.517 nan 8.270 nan 0.000 0.428 420 V N 1.342 121.199 119.914 -0.095 0.000 2.690 420 V HA 0.061 4.192 4.120 0.019 0.000 0.240 420 V C 0.191 176.211 176.094 -0.123 0.000 1.078 420 V CA 0.903 63.152 62.300 -0.085 0.000 1.102 420 V CB 0.074 31.858 31.823 -0.066 0.000 0.800 420 V HN 0.725 nan 8.190 nan 0.000 0.479 421 E N -0.784 119.274 120.200 -0.236 0.000 2.388 421 E HA 0.383 4.745 4.350 0.019 0.000 0.280 421 E C -1.206 175.042 176.600 -0.586 0.000 1.019 421 E CA -0.460 55.730 56.400 -0.349 0.000 0.806 421 E CB 1.728 31.238 29.700 -0.318 0.000 1.246 421 E HN 0.213 nan 8.360 nan 0.000 0.443 422 Q N 2.718 122.226 119.800 -0.487 0.000 2.331 422 Q HA 0.556 4.907 4.340 0.019 0.000 0.267 422 Q C -1.326 174.426 176.000 -0.413 0.000 1.006 422 Q CA -0.697 54.824 55.803 -0.469 0.000 0.818 422 Q CB 0.703 29.309 28.738 -0.219 0.000 1.276 422 Q HN 0.378 nan 8.270 nan 0.000 0.450 423 F N 0.858 120.748 119.950 -0.099 0.000 2.458 423 F HA 0.455 4.992 4.527 0.016 0.000 0.330 423 F C 0.252 175.887 175.800 -0.276 0.000 1.082 423 F CA -0.808 57.098 58.000 -0.156 0.000 0.995 423 F CB 2.115 41.033 39.000 -0.138 0.000 1.170 423 F HN 0.282 nan 8.300 nan 0.000 0.478 424 T N 2.560 116.973 114.554 -0.235 0.000 2.788 424 T HA 0.585 4.946 4.350 0.019 0.000 0.296 424 T C -0.828 173.495 174.700 -0.628 0.000 1.009 424 T CA -0.464 61.268 62.100 -0.613 0.000 0.949 424 T CB 0.827 69.010 68.868 -1.141 0.000 0.946 424 T HN 0.326 nan 8.240 nan 0.000 0.453 425 V N 4.295 123.742 119.914 -0.777 0.000 2.577 425 V HA 0.362 4.494 4.120 0.019 0.000 0.303 425 V C -1.271 174.018 176.094 -1.341 0.000 1.042 425 V CA -0.994 60.796 62.300 -0.850 0.000 0.872 425 V CB 1.686 33.185 31.823 -0.541 0.000 0.998 425 V HN 0.828 nan 8.190 nan 0.000 0.423 426 Y N 5.240 124.612 120.300 -1.546 0.000 2.595 426 Y HA 0.309 4.870 4.550 0.018 0.000 0.347 426 Y C 0.951 176.504 175.900 -0.578 0.000 1.025 426 Y CA -0.387 57.084 58.100 -1.048 0.000 1.295 426 Y CB 0.375 38.172 38.460 -1.105 0.000 1.147 426 Y HN 0.646 nan 8.280 nan 0.000 0.515 427 F N 0.336 120.211 119.950 -0.125 0.000 2.202 427 F HA -0.233 4.307 4.527 0.021 0.000 0.301 427 F C 1.541 177.383 175.800 0.070 0.000 1.082 427 F CA 1.443 59.444 58.000 0.001 0.000 1.313 427 F CB -0.010 38.982 39.000 -0.015 0.000 1.024 427 F HN 0.469 nan 8.300 nan 0.000 0.495 428 D N -0.323 120.187 120.400 0.184 0.000 2.349 428 D HA 0.186 4.838 4.640 0.019 0.000 0.214 428 D C 0.748 176.978 176.300 -0.116 0.000 1.063 428 D CA 0.400 54.441 54.000 0.070 0.000 0.847 428 D CB 0.379 41.191 40.800 0.020 0.000 0.933 428 D HN 0.179 nan 8.370 nan 0.000 0.513 432 V N 5.667 125.510 119.914 -0.119 0.000 2.338 432 V HA 0.069 4.200 4.120 0.019 0.000 0.255 432 V C 1.491 177.637 176.094 0.087 0.000 1.082 432 V CA -0.140 62.192 62.300 0.054 0.000 0.951 432 V CB 0.889 32.812 31.823 0.168 0.000 1.102 432 V HN 0.672 nan 8.190 nan 0.000 0.489 433 V N 3.958 123.899 119.914 0.044 0.000 2.295 433 V HA -0.147 3.984 4.120 0.019 0.000 0.246 433 V C 1.602 177.755 176.094 0.099 0.000 1.049 433 V CA 2.003 64.322 62.300 0.033 0.000 1.024 433 V CB -0.424 31.388 31.823 -0.018 0.000 0.648 433 V HN 1.100 nan 8.190 nan 0.000 0.447 434 N N -0.606 118.177 118.700 0.139 0.000 2.671 434 N HA 0.024 4.776 4.740 0.019 0.000 0.303 434 N C -0.369 175.274 175.510 0.221 0.000 1.351 434 N CA -0.561 52.572 53.050 0.139 0.000 0.991 434 N CB -0.612 37.915 38.487 0.066 0.000 1.307 434 N HN 0.512 nan 8.380 nan 0.000 0.512 435 Y N 2.143 122.482 120.300 0.065 0.000 2.712 435 Y HA 0.124 4.685 4.550 0.017 0.000 0.333 435 Y C 0.474 176.315 175.900 -0.099 0.000 1.225 435 Y CA 0.255 58.304 58.100 -0.085 0.000 1.499 435 Y CB 0.472 38.707 38.460 -0.375 0.000 1.288 435 Y HN 0.393 nan 8.280 nan 0.000 0.575 436 S N 2.883 118.092 115.700 -0.819 0.000 2.595 436 S HA 0.305 4.786 4.470 0.019 0.000 0.281 436 S C 0.007 174.026 174.600 -0.970 0.000 1.117 436 S CA -0.809 57.032 58.200 -0.599 0.000 0.873 436 S CB 1.618 64.710 63.200 -0.178 0.000 1.108 436 S HN 0.663 nan 8.310 nan 0.000 0.477 437 D N 1.001 121.121 120.400 -0.467 0.000 2.311 437 D HA -0.087 4.564 4.640 0.019 0.000 0.212 437 D C 1.434 177.550 176.300 -0.308 0.000 0.972 437 D CA 1.223 55.047 54.000 -0.293 0.000 0.887 437 D CB -0.145 40.580 40.800 -0.126 0.000 0.915 437 D HN 0.836 nan 8.370 nan 0.000 0.497 438 E N 0.246 120.252 120.200 -0.324 0.000 2.204 438 E HA -0.135 4.227 4.350 0.019 0.000 0.195 438 E C 1.945 178.211 176.600 -0.555 0.000 0.990 438 E CA 0.427 56.590 56.400 -0.394 0.000 0.821 438 E CB 0.131 29.666 29.700 -0.276 0.000 0.750 438 E HN -0.008 nan 8.360 nan 0.000 0.477 439 V N 0.047 119.713 119.914 -0.414 0.000 2.317 439 V HA -0.326 3.805 4.120 0.019 0.000 0.251 439 V C 2.263 178.279 176.094 -0.130 0.000 1.065 439 V CA 1.757 63.906 62.300 -0.251 0.000 1.049 439 V CB -0.472 31.114 31.823 -0.394 0.000 0.651 439 V HN 0.254 nan 8.190 nan 0.000 0.450 440 V N 0.771 120.601 119.914 -0.139 0.000 2.490 440 V HA -0.215 3.917 4.120 0.019 0.000 0.250 440 V C 2.653 178.685 176.094 -0.103 0.000 1.061 440 V CA 2.138 64.405 62.300 -0.055 0.000 1.064 440 V CB -0.664 31.150 31.823 -0.015 0.000 0.670 440 V HN 0.806 nan 8.190 nan 0.000 0.461 441 S N -0.114 115.432 115.700 -0.257 0.000 2.442 441 S HA -0.126 4.356 4.470 0.019 0.000 0.236 441 S C 1.560 176.048 174.600 -0.187 0.000 1.007 441 S CA 1.170 59.206 58.200 -0.274 0.000 0.965 441 S CB -0.578 62.375 63.200 -0.410 0.000 0.773 441 S HN 0.479 nan 8.310 nan 0.000 0.504 442 F N 2.161 122.102 119.950 -0.014 0.000 2.811 442 F HA 0.413 4.951 4.527 0.019 0.000 0.301 442 F C 2.014 177.813 175.800 -0.002 0.000 1.151 442 F CA -0.707 57.289 58.000 -0.006 0.000 1.412 442 F CB -0.770 38.224 39.000 -0.011 0.000 1.113 442 F HN 0.404 nan 8.300 nan 0.000 0.579 443 G N 0.898 109.779 108.800 0.135 0.000 2.132 443 G HA2 -0.287 3.684 3.960 0.019 0.000 0.234 443 G HA3 -0.287 3.684 3.960 0.019 0.000 0.234 443 G C 0.071 175.021 174.900 0.084 0.000 0.989 443 G CA -0.168 44.986 45.100 0.090 0.000 0.676 443 G HN 0.319 nan 8.290 nan 0.000 0.522 444 I N 1.066 121.693 120.570 0.095 0.000 2.382 444 I HA 0.323 4.504 4.170 0.019 0.000 0.286 444 I C -0.808 175.362 176.117 0.088 0.000 1.002 444 I CA -0.979 60.374 61.300 0.087 0.000 1.135 444 I CB 1.519 39.578 38.000 0.097 0.000 1.288 444 I HN -0.063 nan 8.210 nan 0.000 0.448 445 N N 8.262 127.008 118.700 0.077 0.000 2.501 445 N HA 0.372 5.124 4.740 0.019 0.000 0.245 445 N C -2.397 173.166 175.510 0.087 0.000 0.974 445 N CA -1.281 51.819 53.050 0.084 0.000 0.941 445 N CB 1.196 39.718 38.487 0.058 0.000 1.122 445 N HN 0.340 nan 8.380 nan 0.000 0.507 446 P HA 0.118 nan 4.420 nan 0.000 0.272 446 P C -0.363 176.971 177.300 0.057 0.000 1.223 446 P CA -0.152 63.020 63.100 0.120 0.000 0.784 446 P CB 0.635 32.439 31.700 0.173 0.000 0.923 447 T N 2.704 117.260 114.554 0.003 0.000 2.779 447 T HA 0.350 4.711 4.350 0.019 0.000 0.296 447 T C 0.524 175.204 174.700 -0.034 0.000 0.938 447 T CA 0.050 62.081 62.100 -0.115 0.000 1.119 447 T CB -0.216 68.401 68.868 -0.418 0.000 0.891 447 T HN 0.217 nan 8.240 nan 0.000 0.526 448 I N 3.155 123.694 120.570 -0.051 0.000 2.404 448 I HA 0.334 4.515 4.170 0.019 0.000 0.293 448 I C -0.112 176.040 176.117 0.058 0.000 0.992 448 I CA -0.871 60.352 61.300 -0.129 0.000 1.149 448 I CB 1.422 39.290 38.000 -0.220 0.000 1.315 448 I HN 0.636 nan 8.210 nan 0.000 0.446 449 H N 5.877 124.978 119.070 0.051 0.000 2.469 449 H HA 0.448 5.016 4.556 0.021 0.000 0.342 449 H C -1.254 174.148 175.328 0.125 0.000 1.115 449 H CA -0.362 55.781 56.048 0.159 0.000 1.204 449 H CB 1.447 31.398 29.762 0.315 0.000 1.492 449 H HN 0.473 nan 8.280 nan 0.000 0.499 450 Q N 3.843 123.322 119.800 -0.535 0.000 2.330 450 Q HA 0.251 4.603 4.340 0.019 0.000 0.269 450 Q C -1.162 174.566 176.000 -0.454 0.000 1.022 450 Q CA -0.782 54.789 55.803 -0.388 0.000 0.796 450 Q CB 2.355 30.968 28.738 -0.208 0.000 1.271 450 Q HN 0.654 nan 8.270 nan 0.000 0.450 451 Q N 1.249 120.953 119.800 -0.160 0.000 2.397 451 Q HA 0.440 4.791 4.340 0.019 0.000 0.260 451 Q C 0.120 176.148 176.000 0.047 0.000 1.002 451 Q CA 0.302 56.105 55.803 -0.000 0.000 0.716 451 Q CB 1.349 30.213 28.738 0.210 0.000 1.258 451 Q HN 0.938 nan 8.270 nan 0.000 0.477 452 G N 1.532 110.338 108.800 0.010 0.000 2.557 452 G HA2 -0.398 3.573 3.960 0.019 0.000 0.292 452 G HA3 -0.398 3.573 3.960 0.019 0.000 0.292 452 G C 0.688 175.584 174.900 -0.007 0.000 1.162 452 G CA 0.569 45.677 45.100 0.013 0.000 0.964 452 G HN 0.911 nan 8.290 nan 0.000 0.541 453 S N -0.166 115.533 115.700 -0.001 0.000 2.535 453 S HA 0.516 4.998 4.470 0.019 0.000 0.214 453 S C 0.847 175.416 174.600 -0.052 0.000 0.980 453 S CA 1.073 59.264 58.200 -0.016 0.000 0.907 453 S CB 0.396 63.596 63.200 -0.000 0.000 0.790 453 S HN 1.236 nan 8.310 nan 0.000 0.510 454 S N 2.176 117.829 115.700 -0.079 0.000 2.508 454 S HA 0.470 4.952 4.470 0.019 0.000 0.284 454 S C -0.528 173.822 174.600 -0.416 0.000 1.192 454 S CA -0.780 57.279 58.200 -0.234 0.000 1.070 454 S CB 1.245 64.320 63.200 -0.208 0.000 1.004 454 S HN 0.413 nan 8.310 nan 0.000 0.493 455 Q N 1.268 120.761 119.800 -0.512 0.000 2.309 455 Q HA 0.495 4.847 4.340 0.019 0.000 0.264 455 Q C -1.593 173.880 176.000 -0.879 0.000 1.008 455 Q CA -0.584 54.855 55.803 -0.606 0.000 0.853 455 Q CB 1.639 30.097 28.738 -0.467 0.000 1.314 455 Q HN 0.679 nan 8.270 nan 0.000 0.448 456 Y N 0.931 120.996 120.300 -0.391 0.000 2.376 456 Y HA 0.477 5.038 4.550 0.019 0.000 0.340 456 Y C -0.863 174.751 175.900 -0.478 0.000 0.965 456 Y CA -0.799 57.168 58.100 -0.223 0.000 1.078 456 Y CB 1.146 39.696 38.460 0.151 0.000 1.193 456 Y HN 0.465 nan 8.280 nan 0.000 0.452 457 F N 1.840 121.743 119.950 -0.079 0.000 2.467 457 F HA 0.527 5.063 4.527 0.016 0.000 0.336 457 F C -0.982 174.705 175.800 -0.190 0.000 1.123 457 F CA -1.114 56.760 58.000 -0.210 0.000 0.964 457 F CB 1.061 39.645 39.000 -0.693 0.000 1.136 457 F HN 0.388 nan 8.300 nan 0.000 0.447 458 W N 3.163 124.489 121.300 0.043 0.000 2.844 458 W HA 0.775 5.446 4.660 0.018 0.000 0.340 458 W C -0.949 175.559 176.519 -0.019 0.000 1.093 458 W CA -1.094 56.258 57.345 0.012 0.000 1.212 458 W CB 1.748 31.159 29.460 -0.081 0.000 1.422 458 W HN 0.398 nan 8.180 nan 0.000 0.515 459 V N -1.381 118.679 119.914 0.243 0.000 3.160 459 V HA 0.801 4.932 4.120 0.019 0.000 0.310 459 V C 0.081 176.243 176.094 0.113 0.000 1.181 459 V CA -1.141 61.241 62.300 0.138 0.000 1.047 459 V CB 0.976 32.866 31.823 0.112 0.000 1.068 459 V HN 0.620 nan 8.190 nan 0.000 0.441 460 T N -1.317 113.271 114.554 0.056 0.000 2.860 460 T HA 0.252 4.614 4.350 0.019 0.000 0.299 460 T C 0.995 175.749 174.700 0.091 0.000 1.045 460 T CA 0.432 62.535 62.100 0.006 0.000 1.071 460 T CB 0.274 69.142 68.868 0.000 0.000 0.985 460 T HN 0.798 nan 8.240 nan 0.000 0.537 461 H N 0.645 119.765 119.070 0.083 0.000 2.353 461 H HA -0.060 4.507 4.556 0.019 0.000 0.298 461 H C 2.156 177.516 175.328 0.053 0.000 1.103 461 H CA 2.240 58.332 56.048 0.073 0.000 1.293 461 H CB -0.228 29.575 29.762 0.069 0.000 1.372 461 H HN 0.829 nan 8.280 nan 0.000 0.501 462 E N 0.437 120.736 120.200 0.166 0.000 2.072 462 E HA -0.138 4.224 4.350 0.019 0.000 0.191 462 E C 2.074 178.717 176.600 0.072 0.000 0.985 462 E CA 0.756 57.214 56.400 0.097 0.000 0.801 462 E CB 0.138 29.880 29.700 0.071 0.000 0.750 462 E HN 0.591 nan 8.360 nan 0.000 0.452 463 E N -0.355 119.888 120.200 0.071 0.000 2.106 463 E HA -0.133 4.229 4.350 0.019 0.000 0.192 463 E C 2.114 178.747 176.600 0.055 0.000 0.984 463 E CA 0.796 57.229 56.400 0.055 0.000 0.806 463 E CB -0.175 29.560 29.700 0.058 0.000 0.750 463 E HN 0.293 nan 8.360 nan 0.000 0.458 464 G N 1.676 110.528 108.800 0.087 0.000 2.446 464 G HA2 -0.292 3.679 3.960 0.019 0.000 0.217 464 G HA3 -0.292 3.679 3.960 0.019 0.000 0.217 464 G C 1.440 176.379 174.900 0.066 0.000 1.168 464 G CA 0.669 45.823 45.100 0.090 0.000 0.771 464 G HN 0.101 nan 8.290 nan 0.000 0.551 465 E N 0.774 121.011 120.200 0.062 0.000 2.110 465 E HA -0.068 4.293 4.350 0.019 0.000 0.193 465 E C 2.498 179.107 176.600 0.015 0.000 0.988 465 E CA 0.876 57.298 56.400 0.037 0.000 0.804 465 E CB -0.238 29.482 29.700 0.034 0.000 0.745 465 E HN 0.430 nan 8.360 nan 0.000 0.458 466 K N 0.480 120.882 120.400 0.004 0.000 2.002 466 K HA -0.054 4.278 4.320 0.019 0.000 0.209 466 K C 2.337 178.911 176.600 -0.043 0.000 1.048 466 K CA 0.953 57.218 56.287 -0.037 0.000 0.930 466 K CB -0.243 32.226 32.500 -0.052 0.000 0.714 466 K HN 0.047 nan 8.250 nan 0.000 0.438 467 L N 0.574 121.795 121.223 -0.003 0.000 2.131 467 L HA -0.179 4.172 4.340 0.019 0.000 0.210 467 L C 2.371 179.340 176.870 0.165 0.000 1.092 467 L CA 1.188 56.074 54.840 0.078 0.000 0.759 467 L CB -0.395 41.656 42.059 -0.014 0.000 0.903 467 L HN 0.158 nan 8.230 nan 0.000 0.435 468 R N -0.367 120.188 120.500 0.091 0.000 2.152 468 R HA -0.081 4.270 4.340 0.019 0.000 0.232 468 R C 0.743 177.061 176.300 0.030 0.000 1.117 468 R CA 0.566 56.709 56.100 0.070 0.000 0.981 468 R CB -0.084 30.243 30.300 0.044 0.000 0.870 468 R HN 0.336 nan 8.270 nan 0.000 0.451 472 Y N 0.235 120.526 120.300 -0.015 0.000 2.376 472 Y HA 0.634 5.195 4.550 0.018 0.000 0.325 472 Y C 0.361 176.256 175.900 -0.008 0.000 1.199 472 Y CA -0.856 57.239 58.100 -0.010 0.000 1.206 472 Y CB 2.082 40.545 38.460 0.004 0.000 1.229 472 Y HN -0.093 nan 8.280 nan 0.000 0.480 473 V N 4.560 124.569 119.914 0.159 0.000 2.417 473 V HA 0.379 4.511 4.120 0.019 0.000 0.291 473 V C -0.741 175.400 176.094 0.078 0.000 1.024 473 V CA -0.696 61.653 62.300 0.082 0.000 0.861 473 V CB 1.251 33.095 31.823 0.035 0.000 0.985 473 V HN 0.439 nan 8.190 nan 0.000 0.436 474 L N 5.154 126.409 121.223 0.053 0.000 2.342 474 L HA 0.677 5.028 4.340 0.019 0.000 0.271 474 L C -0.073 176.802 176.870 0.009 0.000 1.008 474 L CA -0.305 54.555 54.840 0.034 0.000 0.818 474 L CB 1.740 43.836 42.059 0.060 0.000 1.296 474 L HN 0.560 nan 8.230 nan 0.000 0.427 475 R N 1.642 122.129 120.500 -0.022 0.000 2.561 475 R HA 0.470 4.822 4.340 0.019 0.000 0.297 475 R C -0.685 175.640 176.300 0.042 0.000 0.969 475 R CA -0.700 55.393 56.100 -0.012 0.000 0.879 475 R CB 1.226 31.482 30.300 -0.074 0.000 1.178 475 R HN 0.862 nan 8.270 nan 0.000 0.445 476 N N 2.840 121.600 118.700 0.100 0.000 2.347 476 N HA 0.100 4.852 4.740 0.019 0.000 0.253 476 N C 0.767 176.425 175.510 0.246 0.000 1.274 476 N CA 0.126 53.289 53.050 0.190 0.000 0.941 476 N CB 0.584 39.164 38.487 0.156 0.000 1.200 476 N HN 0.543 nan 8.380 nan 0.000 0.514 477 A N -0.031 122.996 122.820 0.345 0.000 1.933 477 A HA -0.065 4.266 4.320 0.019 0.000 0.218 477 A C 2.108 179.840 177.584 0.248 0.000 1.175 477 A CA 1.042 53.295 52.037 0.360 0.000 0.628 477 A CB -0.943 18.215 19.000 0.264 0.000 0.814 477 A HN 0.656 nan 8.150 nan 0.000 0.444 478 L N -0.701 120.663 121.223 0.235 0.000 2.109 478 L HA -0.136 4.216 4.340 0.019 0.000 0.207 478 L C 1.878 178.865 176.870 0.194 0.000 1.086 478 L CA 1.294 56.259 54.840 0.210 0.000 0.760 478 L CB -0.760 41.410 42.059 0.185 0.000 0.910 478 L HN 0.299 nan 8.230 nan 0.000 0.437 479 D N -0.001 120.504 120.400 0.176 0.000 2.144 479 D HA -0.194 4.458 4.640 0.019 0.000 0.200 479 D C 2.059 178.487 176.300 0.213 0.000 0.978 479 D CA 1.052 55.164 54.000 0.185 0.000 0.833 479 D CB 0.125 40.999 40.800 0.124 0.000 0.961 479 D HN 0.243 nan 8.370 nan 0.000 0.470 480 E N 0.428 120.728 120.200 0.166 0.000 2.107 480 E HA -0.103 4.259 4.350 0.019 0.000 0.191 480 E C 1.932 178.590 176.600 0.098 0.000 0.982 480 E CA 0.302 56.786 56.400 0.140 0.000 0.809 480 E CB -0.314 29.466 29.700 0.134 0.000 0.756 480 E HN 0.104 nan 8.360 nan 0.000 0.459 481 L N 0.104 121.377 121.223 0.083 0.000 2.012 481 L HA -0.156 4.196 4.340 0.019 0.000 0.210 481 L C 2.193 179.026 176.870 -0.062 0.000 1.073 481 L CA 2.064 56.881 54.840 -0.039 0.000 0.748 481 L CB -1.092 41.005 42.059 0.064 0.000 0.891 481 L HN 0.349 nan 8.230 nan 0.000 0.431 482 Y N -0.437 119.869 120.300 0.010 0.000 2.128 482 Y HA -0.352 4.212 4.550 0.022 0.000 0.284 482 Y C 2.815 178.742 175.900 0.045 0.000 1.154 482 Y CA 2.303 60.431 58.100 0.045 0.000 1.149 482 Y CB -0.709 37.816 38.460 0.108 0.000 0.976 482 Y HN 0.574 nan 8.280 nan 0.000 0.505 483 H N -0.628 118.339 119.070 -0.171 0.000 2.319 483 H HA -0.199 4.367 4.556 0.018 0.000 0.299 483 H C 2.184 177.333 175.328 -0.298 0.000 1.092 483 H CA 2.402 58.317 56.048 -0.221 0.000 1.302 483 H CB -0.817 28.917 29.762 -0.046 0.000 1.373 483 H HN 0.478 nan 8.280 nan 0.000 0.497 484 C N -0.072 118.942 119.300 -0.478 0.000 2.429 484 C HA -0.095 4.377 4.460 0.019 0.000 0.277 484 C C 2.831 177.378 174.990 -0.738 0.000 1.262 484 C CA 0.909 59.478 59.018 -0.749 0.000 1.733 484 C CB -1.256 25.769 27.740 -1.192 0.000 2.010 484 C HN 0.637 nan 8.230 nan 0.000 0.483 485 L N 1.925 122.760 121.223 -0.647 0.000 2.017 485 L HA -0.007 4.345 4.340 0.019 0.000 0.208 485 L C 2.607 179.329 176.870 -0.247 0.000 1.073 485 L CA 2.402 57.054 54.840 -0.314 0.000 0.745 485 L CB -1.075 40.867 42.059 -0.195 0.000 0.894 485 L HN 0.255 nan 8.230 nan 0.000 0.432 486 A N -1.243 121.371 122.820 -0.343 0.000 1.933 486 A HA -0.148 4.184 4.320 0.019 0.000 0.218 486 A C 2.280 179.776 177.584 -0.146 0.000 1.175 486 A CA 1.954 53.896 52.037 -0.159 0.000 0.628 486 A CB -1.084 17.799 19.000 -0.194 0.000 0.814 486 A HN 0.324 nan 8.150 nan 0.000 0.444 487 V N -0.418 119.335 119.914 -0.268 0.000 2.358 487 V HA -0.209 3.922 4.120 0.019 0.000 0.246 487 V C 2.749 178.794 176.094 -0.081 0.000 1.047 487 V CA 2.454 64.637 62.300 -0.195 0.000 1.035 487 V CB -1.099 30.537 31.823 -0.312 0.000 0.658 487 V HN 0.613 nan 8.190 nan 0.000 0.452 488 T N 0.354 114.875 114.554 -0.055 0.000 2.777 488 T HA -0.093 4.269 4.350 0.019 0.000 0.266 488 T C 1.880 176.585 174.700 0.009 0.000 1.040 488 T CA 1.421 63.543 62.100 0.037 0.000 1.141 488 T CB -0.239 68.726 68.868 0.161 0.000 0.868 488 T HN 0.279 nan 8.240 nan 0.000 0.444 489 L N 0.717 121.924 121.223 -0.027 0.000 2.027 489 L HA -0.061 4.291 4.340 0.019 0.000 0.206 489 L C 3.100 179.957 176.870 -0.020 0.000 1.074 489 L CA 1.286 56.104 54.840 -0.037 0.000 0.745 489 L CB -0.738 41.265 42.059 -0.093 0.000 0.898 489 L HN 0.242 nan 8.230 nan 0.000 0.433 490 A N 0.118 122.913 122.820 -0.042 0.000 1.902 490 A HA -0.252 4.080 4.320 0.019 0.000 0.217 490 A C 2.429 180.018 177.584 0.008 0.000 1.181 490 A CA 1.820 53.833 52.037 -0.040 0.000 0.623 490 A CB -0.600 18.369 19.000 -0.053 0.000 0.818 490 A HN 0.356 nan 8.150 nan 0.000 0.443 491 R N -0.184 120.326 120.500 0.017 0.000 2.081 491 R HA -0.171 4.181 4.340 0.019 0.000 0.235 491 R C 1.854 178.191 176.300 0.063 0.000 1.131 491 R CA 1.950 58.074 56.100 0.040 0.000 0.960 491 R CB -0.389 29.936 30.300 0.042 0.000 0.856 491 R HN 0.635 nan 8.270 nan 0.000 0.436 492 N N -0.526 118.209 118.700 0.057 0.000 2.142 492 N HA -0.124 4.628 4.740 0.019 0.000 0.186 492 N C 1.648 177.237 175.510 0.131 0.000 1.023 492 N CA 1.413 54.510 53.050 0.078 0.000 0.852 492 N CB 0.051 38.565 38.487 0.045 0.000 0.998 492 N HN -0.019 nan 8.380 nan 0.000 0.424 493 V N 1.438 121.424 119.914 0.120 0.000 2.295 493 V HA -0.244 3.888 4.120 0.019 0.000 0.246 493 V C 1.938 178.228 176.094 0.327 0.000 1.049 493 V CA 1.451 63.881 62.300 0.217 0.000 1.024 493 V CB -0.568 31.343 31.823 0.147 0.000 0.648 493 V HN 0.424 nan 8.190 nan 0.000 0.447 494 N N 0.102 118.907 118.700 0.175 0.000 2.069 494 N HA -0.211 4.541 4.740 0.019 0.000 0.191 494 N C 1.861 177.495 175.510 0.205 0.000 1.031 494 N CA 1.810 54.950 53.050 0.150 0.000 0.852 494 N CB -0.158 38.370 38.487 0.068 0.000 1.018 494 N HN 0.637 nan 8.380 nan 0.000 0.423 495 E N -0.201 120.104 120.200 0.174 0.000 2.106 495 E HA -0.184 4.177 4.350 0.019 0.000 0.192 495 E C 1.778 178.478 176.600 0.167 0.000 0.984 495 E CA 0.590 57.076 56.400 0.143 0.000 0.806 495 E CB -0.216 29.550 29.700 0.109 0.000 0.750 495 E HN 0.420 nan 8.360 nan 0.000 0.458 496 Y N 0.552 120.914 120.300 0.102 0.000 2.128 496 Y HA -0.279 4.281 4.550 0.018 0.000 0.284 496 Y C 1.866 177.788 175.900 0.036 0.000 1.154 496 Y CA 1.608 59.739 58.100 0.052 0.000 1.149 496 Y CB -0.304 38.176 38.460 0.033 0.000 0.976 496 Y HN -0.060 nan 8.280 nan 0.000 0.505 497 F N 0.017 120.035 119.950 0.114 0.000 2.216 497 F HA -0.079 4.458 4.527 0.018 0.000 0.300 497 F C 2.573 178.343 175.800 -0.050 0.000 1.085 497 F CA 1.567 59.578 58.000 0.019 0.000 1.326 497 F CB -0.987 38.059 39.000 0.077 0.000 1.027 497 F HN 0.144 nan 8.300 nan 0.000 0.497 498 G N 0.056 108.942 108.800 0.144 0.000 2.402 498 G HA2 -0.207 3.765 3.960 0.019 0.000 0.216 498 G HA3 -0.207 3.765 3.960 0.019 0.000 0.216 498 G C 1.778 176.675 174.900 -0.004 0.000 1.162 498 G CA 0.886 46.028 45.100 0.069 0.000 0.777 498 G HN 0.352 nan 8.290 nan 0.000 0.539 499 I N 0.506 121.034 120.570 -0.069 0.000 2.226 499 I HA -0.192 3.990 4.170 0.019 0.000 0.245 499 I C 2.934 178.961 176.117 -0.150 0.000 1.100 499 I CA 0.929 62.158 61.300 -0.118 0.000 1.374 499 I CB -0.098 37.799 38.000 -0.172 0.000 1.057 499 I HN 0.119 nan 8.210 nan 0.000 0.413 500 Q N 0.392 120.048 119.800 -0.239 0.000 2.084 500 Q HA -0.248 4.104 4.340 0.019 0.000 0.202 500 Q C 1.979 177.947 176.000 -0.055 0.000 0.978 500 Q CA 1.496 57.177 55.803 -0.205 0.000 0.844 500 Q CB -0.552 27.989 28.738 -0.328 0.000 0.898 500 Q HN 0.575 nan 8.270 nan 0.000 0.426 501 E N 0.120 120.315 120.200 -0.008 0.000 2.077 501 E HA -0.151 4.211 4.350 0.019 0.000 0.193 501 E C 1.634 178.277 176.600 0.071 0.000 0.989 501 E CA 1.580 58.014 56.400 0.056 0.000 0.800 501 E CB 0.179 29.917 29.700 0.062 0.000 0.746 501 E HN 0.292 nan 8.360 nan 0.000 0.452 502 T N 0.929 115.501 114.554 0.030 0.000 2.746 502 T HA -0.126 4.235 4.350 0.019 0.000 0.267 502 T C 1.653 176.369 174.700 0.026 0.000 1.039 502 T CA 1.293 63.408 62.100 0.026 0.000 1.142 502 T CB -0.083 68.790 68.868 0.008 0.000 0.866 502 T HN 0.167 nan 8.240 nan 0.000 0.444 503 K N 0.053 120.460 120.400 0.013 0.000 2.097 503 K HA -0.069 4.263 4.320 0.019 0.000 0.206 503 K C 1.339 177.966 176.600 0.045 0.000 1.049 503 K CA 0.739 57.034 56.287 0.013 0.000 0.933 503 K CB -0.245 32.247 32.500 -0.013 0.000 0.717 503 K HN 0.474 nan 8.250 nan 0.000 0.442 507 D N 0.247 120.589 120.400 -0.097 0.000 2.123 507 D HA -0.116 4.536 4.640 0.019 0.000 0.200 507 D C 1.805 178.008 176.300 -0.161 0.000 0.976 507 D CA 1.292 55.217 54.000 -0.125 0.000 0.831 507 D CB 0.372 41.082 40.800 -0.151 0.000 0.974 507 D HN 0.185 nan 8.370 nan 0.000 0.469 508 Q N -0.185 119.479 119.800 -0.228 0.000 2.389 508 Q HA 0.028 4.379 4.340 0.019 0.000 0.204 508 Q C 0.515 176.448 176.000 -0.112 0.000 0.944 508 Q CA -0.137 55.551 55.803 -0.190 0.000 0.908 508 Q CB -0.133 28.462 28.738 -0.238 0.000 1.002 508 Q HN 0.258 nan 8.270 nan 0.000 0.493 509 L N 2.247 123.413 121.223 -0.095 0.000 2.534 509 L HA -0.044 4.308 4.340 0.019 0.000 0.271 509 L C 0.796 177.616 176.870 -0.083 0.000 1.178 509 L CA 0.863 55.660 54.840 -0.072 0.000 0.907 509 L CB 0.393 42.420 42.059 -0.052 0.000 1.164 509 L HN 0.037 nan 8.230 nan 0.000 0.482 510 E N 3.627 123.783 120.200 -0.072 0.000 2.473 510 E HA 0.264 4.626 4.350 0.019 0.000 0.204 510 E C 0.241 176.793 176.600 -0.080 0.000 0.994 510 E CA 0.111 56.467 56.400 -0.075 0.000 0.945 510 E CB 0.477 30.143 29.700 -0.056 0.000 0.990 510 E HN 0.783 nan 8.360 nan 0.000 0.493 511 A N 1.981 124.758 122.820 -0.071 0.000 2.388 511 A HA 0.221 4.553 4.320 0.019 0.000 0.257 511 A C 0.104 177.615 177.584 -0.121 0.000 1.095 511 A CA -0.224 51.773 52.037 -0.066 0.000 0.791 511 A CB 0.399 19.381 19.000 -0.031 0.000 1.029 511 A HN -0.038 nan 8.150 nan 0.000 0.489 512 K N 0.837 121.161 120.400 -0.127 0.000 2.102 512 K HA 0.300 4.631 4.320 0.019 0.000 0.244 512 K C 0.038 176.580 176.600 -0.098 0.000 1.021 512 K CA -0.400 55.758 56.287 -0.216 0.000 0.913 512 K CB 0.175 32.581 32.500 -0.156 0.000 1.062 512 K HN 0.558 nan 8.250 nan 0.000 0.485 513 F N 1.270 121.218 119.950 -0.004 0.000 2.102 513 F HA -0.057 4.481 4.527 0.019 0.000 0.298 513 F C -0.667 175.133 175.800 0.001 0.000 1.105 513 F CA 0.701 58.699 58.000 -0.002 0.000 1.239 513 F CB -1.721 37.278 39.000 -0.003 0.000 0.991 513 F HN 0.500 nan 8.300 nan 0.000 0.474 514 P HA -0.101 nan 4.420 nan 0.000 0.217 514 P C 1.123 178.469 177.300 0.076 0.000 1.150 514 P CA 1.606 64.769 63.100 0.105 0.000 0.832 514 P CB 0.016 31.759 31.700 0.073 0.000 0.787 515 D N -0.619 119.816 120.400 0.059 0.000 2.123 515 D HA -0.104 4.548 4.640 0.019 0.000 0.200 515 D C 2.018 178.349 176.300 0.052 0.000 0.976 515 D CA 0.796 54.821 54.000 0.041 0.000 0.831 515 D CB -0.818 39.993 40.800 0.018 0.000 0.974 515 D HN 0.127 nan 8.370 nan 0.000 0.469 516 L N 0.470 121.733 121.223 0.067 0.000 2.042 516 L HA -0.159 4.192 4.340 0.019 0.000 0.210 516 L C 2.195 179.114 176.870 0.081 0.000 1.076 516 L CA 1.202 56.089 54.840 0.077 0.000 0.749 516 L CB -0.176 41.954 42.059 0.117 0.000 0.893 516 L HN -0.035 nan 8.230 nan 0.000 0.432 517 L N -0.306 120.972 121.223 0.091 0.000 2.217 517 L HA -0.163 4.188 4.340 0.019 0.000 0.211 517 L C 2.640 179.545 176.870 0.058 0.000 1.107 517 L CA 1.065 55.945 54.840 0.067 0.000 0.783 517 L CB -0.535 41.558 42.059 0.057 0.000 0.919 517 L HN 0.285 nan 8.230 nan 0.000 0.442 518 K N 0.190 120.625 120.400 0.058 0.000 2.026 518 K HA -0.194 4.138 4.320 0.019 0.000 0.208 518 K C 2.093 178.735 176.600 0.071 0.000 1.048 518 K CA 1.233 57.552 56.287 0.052 0.000 0.929 518 K CB 0.085 32.612 32.500 0.045 0.000 0.713 518 K HN 0.170 nan 8.250 nan 0.000 0.439 519 E N 0.378 120.630 120.200 0.086 0.000 2.085 519 E HA -0.159 4.203 4.350 0.019 0.000 0.194 519 E C 2.042 178.747 176.600 0.176 0.000 0.994 519 E CA 1.207 57.690 56.400 0.139 0.000 0.801 519 E CB -0.066 29.684 29.700 0.083 0.000 0.743 519 E HN 0.158 nan 8.360 nan 0.000 0.453 520 V N 1.379 121.356 119.914 0.104 0.000 2.358 520 V HA -0.217 3.914 4.120 0.019 0.000 0.246 520 V C 2.526 178.678 176.094 0.096 0.000 1.047 520 V CA 1.214 63.571 62.300 0.094 0.000 1.035 520 V CB -0.430 31.427 31.823 0.058 0.000 0.658 520 V HN 0.220 nan 8.190 nan 0.000 0.452 521 L N -0.456 120.809 121.223 0.069 0.000 2.156 521 L HA -0.107 4.245 4.340 0.019 0.000 0.208 521 L C 2.746 179.631 176.870 0.026 0.000 1.095 521 L CA 1.299 56.163 54.840 0.041 0.000 0.770 521 L CB -0.474 41.600 42.059 0.026 0.000 0.914 521 L HN 0.277 nan 8.230 nan 0.000 0.439 522 R N -0.948 119.570 120.500 0.030 0.000 2.091 522 R HA -0.112 4.240 4.340 0.019 0.000 0.238 522 R C 0.795 176.989 176.300 -0.177 0.000 1.136 522 R CA 1.032 57.090 56.100 -0.070 0.000 0.959 522 R CB 0.030 30.290 30.300 -0.067 0.000 0.856 522 R HN 0.377 nan 8.270 nan 0.000 0.437 523 H N 0.000 119.075 119.070 0.009 0.000 2.539 523 H HA 0.000 4.567 4.556 0.018 0.000 0.296 523 H CA 0.000 56.053 56.048 0.009 0.000 1.023 523 H CB 0.000 29.768 29.762 0.010 0.000 1.292 523 H HN 0.000 nan 8.280 nan 0.000 0.496