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 1q4k_1_C DATA FIRST_RESID 372 DATA SEQUENCE CHLSDMLQQL HSVNASKPSE RGLVRQEEAE DPACIPIFWV SKWVDYSDKY DATA SEQUENCE GLGYQLCDNS VGVLFNDSTR LILYNDGDSL QYIERDGTES YLTVSSHPNS DATA SEQUENCE LMKKITLLKY FRNYMSEHLL KAGXXXXXXX XDELARLPYL RTWFRTRSAI DATA SEQUENCE ILHLSNGSVQ INFFQDHTKL ILCPLMAAVT YIDEKRDFRT YRLSLLEEYG DATA SEQUENCE CCKELASRLR YARTMVDKLL SS 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 372 C HA 0.000 nan 4.460 nan 0.000 0.325 372 C C 0.000 175.080 174.990 0.151 0.000 1.270 372 C CA 0.000 59.041 59.018 0.037 0.000 1.963 372 C CB 0.000 27.760 27.740 0.033 0.000 2.134 373 H N 0.812 119.907 119.070 0.042 0.000 2.357 373 H HA -0.021 4.536 4.556 0.001 0.000 0.301 373 H C 2.045 177.399 175.328 0.044 0.000 1.082 373 H CA 1.879 57.948 56.048 0.035 0.000 1.342 373 H CB 0.067 29.844 29.762 0.024 0.000 1.389 373 H HN 0.408 nan 8.280 nan 0.000 0.511 374 L N 0.483 121.830 121.223 0.206 0.000 2.017 374 L HA -0.205 4.136 4.340 0.001 0.000 0.208 374 L C 2.872 179.795 176.870 0.089 0.000 1.073 374 L CA 1.472 56.402 54.840 0.151 0.000 0.745 374 L CB -0.463 41.690 42.059 0.156 0.000 0.894 374 L HN 0.357 nan 8.230 nan 0.000 0.432 375 S N -1.155 114.588 115.700 0.072 0.000 2.402 375 S HA -0.198 4.273 4.470 0.001 0.000 0.229 375 S C 1.613 176.239 174.600 0.045 0.000 1.021 375 S CA 1.321 59.547 58.200 0.042 0.000 0.974 375 S CB -0.373 62.843 63.200 0.027 0.000 0.800 375 S HN 0.341 nan 8.310 nan 0.000 0.484 376 D N 1.267 121.706 120.400 0.065 0.000 2.144 376 D HA -0.048 4.593 4.640 0.001 0.000 0.199 376 D C 1.833 178.156 176.300 0.039 0.000 0.984 376 D CA 1.308 55.340 54.000 0.054 0.000 0.834 376 D CB -0.357 40.483 40.800 0.067 0.000 0.955 376 D HN 0.534 nan 8.370 nan 0.000 0.465 377 M N -0.204 119.422 119.600 0.043 0.000 2.254 377 M HA -0.089 4.392 4.480 0.001 0.000 0.265 377 M C 1.825 178.148 176.300 0.039 0.000 1.066 377 M CA 0.817 56.137 55.300 0.032 0.000 1.123 377 M CB 0.164 32.782 32.600 0.030 0.000 1.388 377 M HN 0.028 nan 8.290 nan 0.000 0.425 378 L N 0.644 121.891 121.223 0.041 0.000 2.056 378 L HA -0.175 4.165 4.340 0.001 0.000 0.207 378 L C 2.343 179.247 176.870 0.056 0.000 1.078 378 L CA 1.915 56.777 54.840 0.038 0.000 0.749 378 L CB -0.879 41.188 42.059 0.013 0.000 0.901 378 L HN 0.435 nan 8.230 nan 0.000 0.433 379 Q N -0.923 118.904 119.800 0.045 0.000 2.050 379 Q HA -0.266 4.074 4.340 0.001 0.000 0.202 379 Q C 2.222 178.274 176.000 0.086 0.000 0.980 379 Q CA 2.136 57.979 55.803 0.068 0.000 0.840 379 Q CB -0.050 28.713 28.738 0.042 0.000 0.898 379 Q HN 0.670 nan 8.270 nan 0.000 0.424 380 Q N -0.022 119.810 119.800 0.054 0.000 2.084 380 Q HA -0.145 4.195 4.340 0.001 0.000 0.202 380 Q C 2.138 178.162 176.000 0.040 0.000 0.978 380 Q CA 1.239 57.066 55.803 0.039 0.000 0.844 380 Q CB -0.031 28.722 28.738 0.024 0.000 0.898 380 Q HN 0.373 nan 8.270 nan 0.000 0.426 381 L N -0.665 120.589 121.223 0.051 0.000 2.156 381 L HA -0.173 4.167 4.340 0.001 0.000 0.208 381 L C 2.383 179.288 176.870 0.059 0.000 1.095 381 L CA 0.986 55.852 54.840 0.044 0.000 0.770 381 L CB -0.278 41.809 42.059 0.047 0.000 0.914 381 L HN 0.318 nan 8.230 nan 0.000 0.439 382 H N 0.007 119.073 119.070 -0.007 0.000 2.326 382 H HA -0.154 4.403 4.556 0.001 0.000 0.301 382 H C 2.411 177.732 175.328 -0.013 0.000 1.081 382 H CA 1.846 57.888 56.048 -0.010 0.000 1.334 382 H CB 0.064 29.821 29.762 -0.008 0.000 1.385 382 H HN 0.324 nan 8.280 nan 0.000 0.504 383 S N -0.468 115.198 115.700 -0.056 0.000 2.355 383 S HA -0.156 4.315 4.470 0.001 0.000 0.222 383 S C 2.355 176.888 174.600 -0.112 0.000 1.031 383 S CA 1.053 59.185 58.200 -0.113 0.000 0.993 383 S CB -1.078 62.105 63.200 -0.029 0.000 0.859 383 S HN 0.283 nan 8.310 nan 0.000 0.453 384 V N 3.135 123.008 119.914 -0.068 0.000 2.332 384 V HA -0.201 3.920 4.120 0.001 0.000 0.248 384 V C 2.063 178.106 176.094 -0.085 0.000 1.055 384 V CA 2.323 64.584 62.300 -0.066 0.000 1.038 384 V CB -0.992 30.805 31.823 -0.043 0.000 0.651 384 V HN 0.439 nan 8.190 nan 0.000 0.450 385 N N 0.529 119.174 118.700 -0.091 0.000 2.270 385 N HA -0.002 4.739 4.740 0.001 0.000 0.181 385 N C 1.695 177.129 175.510 -0.127 0.000 1.016 385 N CA 1.490 54.486 53.050 -0.091 0.000 0.870 385 N CB -0.490 37.962 38.487 -0.057 0.000 0.979 385 N HN 0.586 nan 8.380 nan 0.000 0.431 386 A N 0.350 123.046 122.820 -0.206 0.000 2.066 386 A HA -0.045 4.276 4.320 0.001 0.000 0.218 386 A C 2.201 179.704 177.584 -0.135 0.000 1.157 386 A CA 1.410 53.317 52.037 -0.217 0.000 0.670 386 A CB -0.469 18.311 19.000 -0.366 0.000 0.804 386 A HN 0.389 nan 8.150 nan 0.000 0.453 387 S N -0.571 115.060 115.700 -0.116 0.000 2.522 387 S HA 0.005 4.476 4.470 0.001 0.000 0.227 387 S C 0.633 175.189 174.600 -0.072 0.000 0.986 387 S CA 0.627 58.775 58.200 -0.087 0.000 0.929 387 S CB -0.479 62.672 63.200 -0.082 0.000 0.769 387 S HN 0.505 nan 8.310 nan 0.000 0.529 388 K N 1.103 121.459 120.400 -0.074 0.000 3.619 388 K HA -0.083 4.238 4.320 0.001 0.000 0.275 388 K C -2.207 174.357 176.600 -0.058 0.000 0.993 388 K CA 0.612 56.861 56.287 -0.062 0.000 0.787 388 K CB -1.494 30.975 32.500 -0.052 0.000 1.431 388 K HN 0.428 nan 8.250 nan 0.000 0.451 389 P HA -0.180 nan 4.420 nan 0.000 0.225 389 P C 1.022 178.286 177.300 -0.060 0.000 1.148 389 P CA 1.527 64.589 63.100 -0.063 0.000 0.779 389 P CB 0.208 31.862 31.700 -0.076 0.000 0.780 390 S N -1.269 114.393 115.700 -0.063 0.000 2.524 390 S HA 0.104 4.574 4.470 0.001 0.000 0.216 390 S C 1.362 175.935 174.600 -0.044 0.000 0.987 390 S CA -0.032 58.133 58.200 -0.059 0.000 0.909 390 S CB -0.537 62.621 63.200 -0.069 0.000 0.781 390 S HN 0.144 nan 8.310 nan 0.000 0.521 391 E N 1.323 121.499 120.200 -0.041 0.000 2.437 391 E HA 0.177 4.528 4.350 0.001 0.000 0.195 391 E C 0.156 176.738 176.600 -0.029 0.000 1.029 391 E CA -0.342 56.039 56.400 -0.033 0.000 0.948 391 E CB 0.449 30.129 29.700 -0.033 0.000 1.082 391 E HN 0.593 nan 8.360 nan 0.000 0.456 392 R N -0.709 119.775 120.500 -0.028 0.000 2.531 392 R HA 0.436 4.777 4.340 0.001 0.000 0.260 392 R C 1.283 177.574 176.300 -0.015 0.000 1.144 392 R CA -0.277 55.811 56.100 -0.021 0.000 1.171 392 R CB 0.217 30.506 30.300 -0.019 0.000 1.199 392 R HN -0.032 nan 8.270 nan 0.000 0.594 393 G N 0.639 109.433 108.800 -0.010 0.000 2.572 393 G HA2 -0.082 3.878 3.960 0.001 0.000 0.214 393 G HA3 -0.082 3.878 3.960 0.001 0.000 0.214 393 G C 0.056 174.955 174.900 -0.001 0.000 1.246 393 G CA -0.073 45.023 45.100 -0.006 0.000 0.835 393 G HN 0.307 nan 8.290 nan 0.000 0.551 394 L N 2.311 123.537 121.223 0.006 0.000 2.454 394 L HA 0.433 4.774 4.340 0.001 0.000 0.284 394 L C -0.254 176.632 176.870 0.026 0.000 1.139 394 L CA -0.421 54.430 54.840 0.017 0.000 0.911 394 L CB 0.485 42.560 42.059 0.027 0.000 1.262 394 L HN -0.049 nan 8.230 nan 0.000 0.453 395 V N 6.503 126.426 119.914 0.016 0.000 2.465 395 V HA 0.473 4.593 4.120 0.001 0.000 0.279 395 V C 0.617 176.723 176.094 0.021 0.000 1.045 395 V CA -0.485 61.825 62.300 0.016 0.000 0.938 395 V CB 1.151 32.969 31.823 -0.008 0.000 0.986 395 V HN 0.649 nan 8.190 nan 0.000 0.467 396 R N 2.998 123.523 120.500 0.040 0.000 2.674 396 R HA 0.180 4.521 4.340 0.001 0.000 0.270 396 R C 1.050 177.341 176.300 -0.015 0.000 1.492 396 R CA -0.243 55.860 56.100 0.005 0.000 1.624 396 R CB 0.764 31.063 30.300 -0.001 0.000 1.307 396 R HN 0.838 nan 8.270 nan 0.000 0.683 397 Q N 1.424 121.217 119.800 -0.011 0.000 2.152 397 Q HA -0.211 4.130 4.340 0.001 0.000 0.206 397 Q C 0.933 176.971 176.000 0.064 0.000 0.985 397 Q CA 1.818 57.604 55.803 -0.029 0.000 0.863 397 Q CB 0.349 29.040 28.738 -0.078 0.000 0.904 397 Q HN 0.430 nan 8.270 nan 0.000 0.422 398 E N -0.125 120.109 120.200 0.056 0.000 2.347 398 E HA -0.133 4.218 4.350 0.001 0.000 0.196 398 E C 1.563 178.156 176.600 -0.011 0.000 1.008 398 E CA 0.493 56.945 56.400 0.087 0.000 0.852 398 E CB 0.100 29.822 29.700 0.037 0.000 0.783 398 E HN 0.472 nan 8.360 nan 0.000 0.505 399 E N 0.909 121.015 120.200 -0.157 0.000 2.274 399 E HA -0.049 4.302 4.350 0.001 0.000 0.194 399 E C 1.762 178.233 176.600 -0.216 0.000 0.996 399 E CA 0.584 56.761 56.400 -0.371 0.000 0.840 399 E CB 0.017 29.130 29.700 -0.978 0.000 0.772 399 E HN 0.216 nan 8.360 nan 0.000 0.491 400 A N 1.141 123.973 122.820 0.021 0.000 2.208 400 A HA -0.035 4.286 4.320 0.001 0.000 0.209 400 A C 0.867 178.594 177.584 0.239 0.000 1.161 400 A CA -0.007 52.158 52.037 0.215 0.000 0.782 400 A CB -0.156 19.000 19.000 0.260 0.000 0.816 400 A HN 0.085 nan 8.150 nan 0.000 0.477 401 E N 0.675 120.975 120.200 0.167 0.000 2.413 401 E HA 0.179 4.530 4.350 0.001 0.000 0.263 401 E C -0.989 175.599 176.600 -0.020 0.000 1.015 401 E CA 0.220 56.603 56.400 -0.028 0.000 0.916 401 E CB 0.416 30.046 29.700 -0.117 0.000 0.947 401 E HN 0.218 nan 8.360 nan 0.000 0.440 402 D N 3.235 123.602 120.400 -0.054 0.000 2.365 402 D HA 0.178 4.818 4.640 0.001 0.000 0.235 402 D C -2.234 174.045 176.300 -0.034 0.000 1.368 402 D CA -1.991 51.996 54.000 -0.021 0.000 1.001 402 D CB 1.436 42.244 40.800 0.014 0.000 1.364 402 D HN 0.021 nan 8.370 nan 0.000 0.577 403 P HA -0.136 nan 4.420 nan 0.000 0.216 403 P C 1.240 178.539 177.300 -0.003 0.000 1.150 403 P CA 1.492 64.580 63.100 -0.019 0.000 0.843 403 P CB 0.299 31.989 31.700 -0.016 0.000 0.787 404 A N -0.991 121.830 122.820 0.001 0.000 1.958 404 A HA -0.263 4.057 4.320 0.001 0.000 0.221 404 A C 2.050 179.642 177.584 0.013 0.000 1.178 404 A CA 1.982 54.024 52.037 0.008 0.000 0.642 404 A CB -1.764 17.241 19.000 0.010 0.000 0.816 404 A HN 0.299 nan 8.150 nan 0.000 0.453 405 C N -0.216 119.091 119.300 0.012 0.000 2.613 405 C HA 0.369 4.830 4.460 0.001 0.000 0.273 405 C C 0.903 175.910 174.990 0.029 0.000 1.304 405 C CA -1.065 57.964 59.018 0.018 0.000 1.702 405 C CB -2.055 25.694 27.740 0.015 0.000 1.792 405 C HN 0.462 nan 8.230 nan 0.000 0.588 406 I N 4.118 124.712 120.570 0.040 0.000 2.683 406 I HA 0.093 4.263 4.170 0.001 0.000 0.286 406 I C -1.585 174.606 176.117 0.124 0.000 1.175 406 I CA -0.842 60.511 61.300 0.088 0.000 1.429 406 I CB 0.313 38.376 38.000 0.105 0.000 1.371 406 I HN 0.069 nan 8.210 nan 0.000 0.569 407 P HA 0.085 nan 4.420 nan 0.000 0.271 407 P C 0.416 177.893 177.300 0.296 0.000 1.218 407 P CA -0.203 63.041 63.100 0.240 0.000 0.780 407 P CB 1.092 32.986 31.700 0.324 0.000 0.901 408 I N 0.252 120.859 120.570 0.063 0.000 2.585 408 I HA 0.083 4.254 4.170 0.001 0.000 0.254 408 I C 1.045 176.834 176.117 -0.546 0.000 1.129 408 I CA 0.683 61.797 61.300 -0.311 0.000 1.455 408 I CB -1.074 36.525 38.000 -0.668 0.000 1.111 408 I HN 0.187 nan 8.210 nan 0.000 0.433 409 F N 0.569 120.566 119.950 0.078 0.000 2.493 409 F HA 0.439 4.966 4.527 0.001 0.000 0.329 409 F C -0.435 175.458 175.800 0.155 0.000 1.126 409 F CA -0.994 56.961 58.000 -0.076 0.000 0.937 409 F CB 1.398 40.367 39.000 -0.052 0.000 1.146 409 F HN 0.038 nan 8.300 nan 0.000 0.442 410 W N 1.670 123.115 121.300 0.242 0.000 3.062 410 W HA 0.793 5.454 4.660 0.001 0.000 0.336 410 W C -2.173 174.439 176.519 0.155 0.000 1.224 410 W CA -1.583 55.861 57.345 0.165 0.000 1.159 410 W CB 0.301 29.864 29.460 0.173 0.000 1.454 410 W HN 0.181 nan 8.180 nan 0.000 0.569 411 V N 2.680 122.785 119.914 0.318 0.000 2.470 411 V HA 0.069 4.190 4.120 0.001 0.000 0.276 411 V C 0.559 176.876 176.094 0.373 0.000 1.040 411 V CA 0.418 62.866 62.300 0.247 0.000 1.008 411 V CB 0.757 32.663 31.823 0.138 0.000 0.990 411 V HN 0.875 nan 8.190 nan 0.000 0.477 412 S N 3.774 119.645 115.700 0.284 0.000 2.470 412 S HA 0.245 4.716 4.470 0.001 0.000 0.222 412 S C 0.565 175.305 174.600 0.234 0.000 1.024 412 S CA 0.527 58.903 58.200 0.293 0.000 0.931 412 S CB 0.143 63.444 63.200 0.168 0.000 0.791 412 S HN 0.761 nan 8.310 nan 0.000 0.513 413 K N 0.151 120.681 120.400 0.217 0.000 2.533 413 K HA 0.443 4.763 4.320 0.001 0.000 0.272 413 K C -1.736 175.010 176.600 0.242 0.000 0.985 413 K CA -0.899 55.469 56.287 0.134 0.000 0.876 413 K CB 2.287 34.812 32.500 0.042 0.000 1.452 413 K HN 0.307 nan 8.250 nan 0.000 0.439 414 W N -0.475 120.829 121.300 0.007 0.000 3.298 414 W HA 0.530 5.191 4.660 0.001 0.000 0.302 414 W C -1.956 174.484 176.519 -0.131 0.000 1.255 414 W CA -0.906 56.395 57.345 -0.075 0.000 1.196 414 W CB 0.176 29.575 29.460 -0.103 0.000 1.364 414 W HN 0.344 nan 8.180 nan 0.000 0.566 415 V N 0.147 120.078 119.914 0.028 0.000 2.567 415 V HA 0.340 4.460 4.120 0.001 0.000 0.298 415 V C -1.285 174.719 176.094 -0.150 0.000 1.047 415 V CA -0.418 61.732 62.300 -0.249 0.000 0.880 415 V CB 1.550 33.088 31.823 -0.476 0.000 1.009 415 V HN 0.572 nan 8.190 nan 0.000 0.429 416 D N 3.746 124.169 120.400 0.039 0.000 2.479 416 D HA 0.329 4.969 4.640 0.001 0.000 0.218 416 D C -0.342 176.141 176.300 0.304 0.000 1.131 416 D CA -0.173 53.894 54.000 0.111 0.000 0.916 416 D CB 0.250 41.204 40.800 0.258 0.000 1.022 416 D HN 0.708 nan 8.370 nan 0.000 0.515 417 Y N 1.871 122.321 120.300 0.249 0.000 2.839 417 Y HA 0.132 4.683 4.550 0.001 0.000 0.361 417 Y C 1.721 177.800 175.900 0.298 0.000 1.008 417 Y CA -0.717 57.566 58.100 0.305 0.000 1.534 417 Y CB 0.597 39.330 38.460 0.455 0.000 1.395 417 Y HN 0.240 nan 8.280 nan 0.000 0.534 418 S N 0.229 116.173 115.700 0.406 0.000 2.507 418 S HA -0.150 4.320 4.470 0.001 0.000 0.235 418 S C 1.578 176.325 174.600 0.245 0.000 0.988 418 S CA 1.270 59.683 58.200 0.354 0.000 0.944 418 S CB -0.187 63.286 63.200 0.455 0.000 0.762 418 S HN 0.706 nan 8.310 nan 0.000 0.526 419 D N 0.529 121.049 120.400 0.201 0.000 2.348 419 D HA -0.029 4.612 4.640 0.001 0.000 0.216 419 D C 1.506 177.807 176.300 0.002 0.000 0.970 419 D CA 0.916 54.974 54.000 0.097 0.000 0.889 419 D CB 0.127 40.975 40.800 0.079 0.000 0.912 419 D HN 0.156 nan 8.370 nan 0.000 0.524 420 K N -1.545 118.823 120.400 -0.053 0.000 2.937 420 K HA 0.105 4.425 4.320 0.001 0.000 0.194 420 K C 1.288 177.750 176.600 -0.230 0.000 1.589 420 K CA 0.254 56.367 56.287 -0.291 0.000 1.303 420 K CB 0.198 32.266 32.500 -0.721 0.000 1.864 420 K HN 0.192 nan 8.250 nan 0.000 0.608 421 Y N -0.187 120.288 120.300 0.292 0.000 2.382 421 Y HA 0.373 4.923 4.550 0.001 0.000 0.292 421 Y C 1.322 177.497 175.900 0.460 0.000 1.151 421 Y CA 0.443 58.785 58.100 0.403 0.000 1.198 421 Y CB 0.807 39.547 38.460 0.467 0.000 1.195 421 Y HN 0.179 nan 8.280 nan 0.000 0.530 422 G N 0.039 109.177 108.800 0.563 0.000 2.350 422 G HA2 0.157 4.117 3.960 0.001 0.000 0.282 422 G HA3 0.157 4.117 3.960 0.001 0.000 0.282 422 G C -2.321 172.627 174.900 0.080 0.000 1.314 422 G CA -0.980 44.292 45.100 0.287 0.000 0.915 422 G HN 0.090 nan 8.290 nan 0.000 0.499 423 L N 1.431 122.541 121.223 -0.188 0.000 2.276 423 L HA 0.737 5.077 4.340 0.001 0.000 0.286 423 L C 0.835 177.335 176.870 -0.616 0.000 1.024 423 L CA 0.103 54.679 54.840 -0.439 0.000 0.826 423 L CB 0.829 42.438 42.059 -0.749 0.000 1.211 423 L HN 1.090 nan 8.230 nan 0.000 0.422 424 G N 3.569 111.811 108.800 -0.929 0.000 2.448 424 G HA2 0.473 4.434 3.960 0.001 0.000 0.285 424 G HA3 0.473 4.434 3.960 0.001 0.000 0.285 424 G C -1.559 173.180 174.900 -0.267 0.000 1.176 424 G CA -0.196 44.363 45.100 -0.901 0.000 0.852 424 G HN 0.753 nan 8.290 nan 0.000 0.530 425 Y N -1.837 118.286 120.300 -0.295 0.000 2.604 425 Y HA 0.613 5.163 4.550 0.001 0.000 0.331 425 Y C -0.885 174.956 175.900 -0.098 0.000 1.158 425 Y CA -1.394 56.633 58.100 -0.121 0.000 1.056 425 Y CB 1.280 39.676 38.460 -0.107 0.000 1.330 425 Y HN 0.571 nan 8.280 nan 0.000 0.457 426 Q N 2.732 122.567 119.800 0.057 0.000 2.282 426 Q HA 0.533 4.873 4.340 0.001 0.000 0.260 426 Q C -1.676 174.392 176.000 0.113 0.000 0.964 426 Q CA -0.980 54.819 55.803 -0.008 0.000 0.880 426 Q CB 1.598 30.333 28.738 -0.004 0.000 1.286 426 Q HN 0.822 nan 8.270 nan 0.000 0.445 427 L N 2.313 123.562 121.223 0.045 0.000 2.439 427 L HA 0.162 4.503 4.340 0.001 0.000 0.259 427 L C 1.213 178.020 176.870 -0.105 0.000 1.129 427 L CA -0.031 54.815 54.840 0.009 0.000 0.803 427 L CB 0.843 42.903 42.059 0.001 0.000 1.161 427 L HN 0.997 nan 8.230 nan 0.000 0.462 428 C N -1.736 117.368 119.300 -0.326 0.000 2.511 428 C HA 0.049 4.510 4.460 0.001 0.000 0.277 428 C C 1.079 175.896 174.990 -0.289 0.000 1.451 428 C CA 0.130 58.857 59.018 -0.484 0.000 1.735 428 C CB -1.467 25.405 27.740 -1.447 0.000 1.704 428 C HN 0.805 nan 8.230 nan 0.000 0.571 429 D N 0.072 120.382 120.400 -0.149 0.000 2.491 429 D HA 0.044 4.685 4.640 0.001 0.000 0.228 429 D C 0.449 176.735 176.300 -0.024 0.000 1.183 429 D CA -0.156 53.811 54.000 -0.055 0.000 0.827 429 D CB -1.039 39.795 40.800 0.058 0.000 0.989 429 D HN 0.475 nan 8.370 nan 0.000 0.494 430 N N -0.268 118.406 118.700 -0.043 0.000 2.857 430 N HA -0.217 4.524 4.740 0.001 0.000 0.242 430 N C 0.142 175.628 175.510 -0.041 0.000 0.983 430 N CA 1.304 54.335 53.050 -0.031 0.000 0.934 430 N CB -2.067 36.411 38.487 -0.015 0.000 1.115 430 N HN 0.601 nan 8.380 nan 0.000 0.593 431 S N -0.254 115.414 115.700 -0.052 0.000 2.600 431 S HA 0.563 5.033 4.470 0.001 0.000 0.265 431 S C 0.299 174.801 174.600 -0.165 0.000 1.325 431 S CA -0.341 57.799 58.200 -0.101 0.000 1.002 431 S CB 2.261 65.372 63.200 -0.148 0.000 0.921 431 S HN 0.115 nan 8.310 nan 0.000 0.554 432 V N 1.176 120.948 119.914 -0.237 0.000 2.733 432 V HA 0.750 4.871 4.120 0.001 0.000 0.306 432 V C 0.471 176.256 176.094 -0.514 0.000 1.084 432 V CA -0.265 61.814 62.300 -0.369 0.000 0.905 432 V CB 1.770 33.447 31.823 -0.244 0.000 1.010 432 V HN 1.258 nan 8.190 nan 0.000 0.424 433 G N 1.774 109.961 108.800 -1.022 0.000 2.498 433 G HA2 0.774 4.735 3.960 0.001 0.000 0.312 433 G HA3 0.774 4.735 3.960 0.001 0.000 0.312 433 G C -1.219 173.106 174.900 -0.959 0.000 1.230 433 G CA -0.621 43.936 45.100 -0.904 0.000 0.968 433 G HN 1.057 nan 8.290 nan 0.000 0.481 434 V N 0.658 120.223 119.914 -0.582 0.000 3.001 434 V HA 0.856 4.976 4.120 0.001 0.000 0.314 434 V C -1.484 174.296 176.094 -0.523 0.000 1.099 434 V CA -1.129 60.778 62.300 -0.656 0.000 0.989 434 V CB 1.965 33.232 31.823 -0.927 0.000 1.040 434 V HN 0.800 nan 8.190 nan 0.000 0.434 435 L N 5.149 126.126 121.223 -0.409 0.000 2.366 435 L HA 0.640 4.980 4.340 0.001 0.000 0.266 435 L C -0.687 176.114 176.870 -0.115 0.000 1.010 435 L CA -0.428 54.306 54.840 -0.176 0.000 0.879 435 L CB 0.248 42.328 42.059 0.036 0.000 1.228 435 L HN 0.691 nan 8.230 nan 0.000 0.439 436 F N 2.513 122.536 119.950 0.121 0.000 2.480 436 F HA 0.146 4.674 4.527 0.001 0.000 0.319 436 F C 1.700 177.594 175.800 0.157 0.000 1.230 436 F CA 0.017 58.112 58.000 0.160 0.000 1.285 436 F CB 0.328 39.425 39.000 0.161 0.000 1.208 436 F HN 0.473 nan 8.300 nan 0.000 0.579 437 N N 0.698 119.627 118.700 0.381 0.000 2.459 437 N HA -0.112 4.629 4.740 0.001 0.000 0.181 437 N C 1.008 176.628 175.510 0.185 0.000 1.046 437 N CA 0.815 54.011 53.050 0.244 0.000 0.904 437 N CB -0.487 38.120 38.487 0.199 0.000 0.964 437 N HN 0.562 nan 8.380 nan 0.000 0.444 438 D N -0.670 119.851 120.400 0.201 0.000 2.319 438 D HA 0.055 4.696 4.640 0.001 0.000 0.230 438 D C -0.176 176.200 176.300 0.126 0.000 1.094 438 D CA 0.044 54.124 54.000 0.132 0.000 0.856 438 D CB -0.144 40.713 40.800 0.095 0.000 0.915 438 D HN -0.160 nan 8.370 nan 0.000 0.517 439 S N -1.391 114.401 115.700 0.153 0.000 3.490 439 S HA -0.171 4.299 4.470 0.001 0.000 0.301 439 S C 0.522 175.171 174.600 0.082 0.000 1.233 439 S CA 1.031 59.296 58.200 0.108 0.000 0.914 439 S CB -2.590 60.645 63.200 0.058 0.000 1.047 439 S HN 0.862 nan 8.310 nan 0.000 0.602 440 T N -0.327 114.320 114.554 0.155 0.000 2.952 440 T HA 0.774 5.125 4.350 0.001 0.000 0.286 440 T C -0.374 174.439 174.700 0.188 0.000 1.024 440 T CA -1.058 61.092 62.100 0.082 0.000 1.029 440 T CB 1.567 70.509 68.868 0.123 0.000 1.094 440 T HN 0.396 nan 8.240 nan 0.000 0.515 441 R N 0.688 121.171 120.500 -0.029 0.000 2.628 441 R HA 0.696 5.037 4.340 0.001 0.000 0.288 441 R C -1.656 174.695 176.300 0.085 0.000 0.980 441 R CA -1.045 55.042 56.100 -0.022 0.000 0.891 441 R CB 1.792 31.995 30.300 -0.162 0.000 1.188 441 R HN 0.516 nan 8.270 nan 0.000 0.450 442 L N 3.783 125.104 121.223 0.163 0.000 2.341 442 L HA 0.559 4.899 4.340 0.001 0.000 0.278 442 L C -1.197 175.676 176.870 0.004 0.000 1.005 442 L CA -0.743 54.243 54.840 0.243 0.000 0.818 442 L CB 1.691 44.005 42.059 0.424 0.000 1.259 442 L HN 0.536 nan 8.230 nan 0.000 0.418 443 I N 5.694 126.259 120.570 -0.008 0.000 2.509 443 I HA 0.426 4.597 4.170 0.001 0.000 0.293 443 I C -0.749 175.332 176.117 -0.061 0.000 1.020 443 I CA -0.712 60.515 61.300 -0.123 0.000 1.088 443 I CB 1.613 39.495 38.000 -0.195 0.000 1.267 443 I HN 0.574 nan 8.210 nan 0.000 0.430 444 L N 6.285 127.449 121.223 -0.099 0.000 2.319 444 L HA 0.514 4.855 4.340 0.001 0.000 0.281 444 L C -0.885 175.976 176.870 -0.015 0.000 1.005 444 L CA -0.367 54.482 54.840 0.016 0.000 0.828 444 L CB 1.150 43.216 42.059 0.012 0.000 1.227 444 L HN 0.327 nan 8.230 nan 0.000 0.415 445 Y N 2.397 122.701 120.300 0.006 0.000 2.296 445 Y HA 0.040 4.590 4.550 0.001 0.000 0.343 445 Y C 1.553 177.458 175.900 0.008 0.000 1.292 445 Y CA 0.158 58.265 58.100 0.012 0.000 1.490 445 Y CB 0.446 38.930 38.460 0.040 0.000 1.359 445 Y HN 0.778 nan 8.280 nan 0.000 0.599 446 N N 0.074 118.876 118.700 0.170 0.000 2.571 446 N HA -0.137 4.603 4.740 0.001 0.000 0.189 446 N C 0.245 175.805 175.510 0.084 0.000 1.154 446 N CA 1.081 54.184 53.050 0.089 0.000 0.907 446 N CB -0.657 37.870 38.487 0.067 0.000 0.977 446 N HN 0.658 nan 8.380 nan 0.000 0.449 447 D N -1.438 119.027 120.400 0.108 0.000 2.336 447 D HA 0.142 4.782 4.640 0.001 0.000 0.229 447 D C 1.210 177.549 176.300 0.064 0.000 1.061 447 D CA 0.238 54.282 54.000 0.072 0.000 0.875 447 D CB -0.705 40.130 40.800 0.060 0.000 0.904 447 D HN 0.266 nan 8.370 nan 0.000 0.525 448 G N -0.171 108.672 108.800 0.072 0.000 2.179 448 G HA2 -0.326 3.635 3.960 0.001 0.000 0.257 448 G HA3 -0.326 3.635 3.960 0.001 0.000 0.257 448 G C 0.385 175.324 174.900 0.064 0.000 1.010 448 G CA 0.630 45.765 45.100 0.058 0.000 0.736 448 G HN 0.504 nan 8.290 nan 0.000 0.513 449 D N -1.319 119.130 120.400 0.081 0.000 2.769 449 D HA 0.047 4.688 4.640 0.001 0.000 0.155 449 D C 1.334 177.688 176.300 0.091 0.000 1.479 449 D CA 0.655 54.699 54.000 0.074 0.000 1.511 449 D CB -0.215 40.617 40.800 0.054 0.000 1.634 449 D HN 0.437 nan 8.370 nan 0.000 0.282 450 S N 0.994 116.750 115.700 0.094 0.000 2.584 450 S HA 0.532 5.003 4.470 0.001 0.000 0.270 450 S C 0.192 174.937 174.600 0.242 0.000 1.346 450 S CA -0.109 58.148 58.200 0.096 0.000 1.018 450 S CB 1.364 64.525 63.200 -0.065 0.000 0.899 450 S HN 0.264 nan 8.310 nan 0.000 0.542 451 L N 0.907 122.274 121.223 0.240 0.000 2.455 451 L HA 0.485 4.825 4.340 0.001 0.000 0.264 451 L C -0.458 176.552 176.870 0.233 0.000 0.968 451 L CA -0.443 54.550 54.840 0.255 0.000 0.827 451 L CB 2.154 44.293 42.059 0.133 0.000 1.317 451 L HN 0.684 nan 8.230 nan 0.000 0.407 452 Q N 2.209 122.134 119.800 0.208 0.000 2.307 452 Q HA 0.404 4.745 4.340 0.001 0.000 0.262 452 Q C -1.977 174.006 176.000 -0.029 0.000 0.961 452 Q CA -0.609 55.137 55.803 -0.094 0.000 0.882 452 Q CB 2.086 30.779 28.738 -0.075 0.000 1.264 452 Q HN 0.540 nan 8.270 nan 0.000 0.446 453 Y N 4.011 124.183 120.300 -0.214 0.000 2.446 453 Y HA 0.575 5.126 4.550 0.001 0.000 0.345 453 Y C -1.579 174.222 175.900 -0.164 0.000 0.984 453 Y CA -1.075 56.948 58.100 -0.129 0.000 1.058 453 Y CB 1.166 39.588 38.460 -0.063 0.000 1.220 453 Y HN 0.590 nan 8.280 nan 0.000 0.455 454 I N 5.480 125.485 120.570 -0.942 0.000 2.468 454 I HA 0.266 4.436 4.170 0.001 0.000 0.285 454 I C -0.340 175.302 176.117 -0.791 0.000 1.039 454 I CA -0.541 60.331 61.300 -0.713 0.000 1.074 454 I CB 1.566 39.180 38.000 -0.644 0.000 1.228 454 I HN 0.558 nan 8.210 nan 0.000 0.436 455 E N 4.332 124.221 120.200 -0.518 0.000 2.421 455 E HA 0.173 4.523 4.350 0.001 0.000 0.253 455 E C 0.949 177.442 176.600 -0.178 0.000 1.277 455 E CA -0.431 55.792 56.400 -0.295 0.000 0.968 455 E CB 0.879 30.514 29.700 -0.109 0.000 1.040 455 E HN 0.454 nan 8.360 nan 0.000 0.512 456 R N 0.784 121.235 120.500 -0.082 0.000 2.105 456 R HA -0.199 4.142 4.340 0.001 0.000 0.239 456 R C 1.651 177.925 176.300 -0.044 0.000 1.135 456 R CA 2.466 58.539 56.100 -0.045 0.000 0.967 456 R CB -0.142 30.153 30.300 -0.010 0.000 0.861 456 R HN 0.613 nan 8.270 nan 0.000 0.442 457 D N -2.403 117.971 120.400 -0.043 0.000 2.162 457 D HA 0.014 4.655 4.640 0.001 0.000 0.203 457 D C 1.004 177.282 176.300 -0.036 0.000 0.967 457 D CA 1.183 55.165 54.000 -0.030 0.000 0.840 457 D CB 0.151 40.940 40.800 -0.018 0.000 0.972 457 D HN 0.304 nan 8.370 nan 0.000 0.482 458 G N -0.736 108.024 108.800 -0.065 0.000 2.223 458 G HA2 -0.098 3.862 3.960 0.001 0.000 0.200 458 G HA3 -0.098 3.862 3.960 0.001 0.000 0.200 458 G C 0.018 174.878 174.900 -0.067 0.000 1.061 458 G CA -0.149 44.909 45.100 -0.070 0.000 0.790 458 G HN 0.346 nan 8.290 nan 0.000 0.498 459 T N 0.804 115.306 114.554 -0.088 0.000 2.828 459 T HA 0.533 4.884 4.350 0.001 0.000 0.290 459 T C -0.031 174.615 174.700 -0.090 0.000 1.019 459 T CA -0.004 62.063 62.100 -0.055 0.000 1.031 459 T CB 1.571 70.419 68.868 -0.033 0.000 1.001 459 T HN 0.258 nan 8.240 nan 0.000 0.531 460 E N 1.196 121.381 120.200 -0.025 0.000 2.373 460 E HA 0.344 4.694 4.350 0.001 0.000 0.251 460 E C -1.068 175.522 176.600 -0.016 0.000 0.923 460 E CA -0.439 55.926 56.400 -0.059 0.000 0.798 460 E CB 1.442 31.182 29.700 0.066 0.000 1.303 460 E HN 0.454 nan 8.360 nan 0.000 0.412 461 S N 1.618 117.254 115.700 -0.107 0.000 2.608 461 S HA 0.515 4.986 4.470 0.001 0.000 0.291 461 S C -0.794 173.686 174.600 -0.200 0.000 1.146 461 S CA -0.601 57.605 58.200 0.009 0.000 1.043 461 S CB 0.733 63.990 63.200 0.096 0.000 1.037 461 S HN 0.348 nan 8.310 nan 0.000 0.520 462 Y N 1.550 121.902 120.300 0.087 0.000 2.526 462 Y HA 0.496 5.047 4.550 0.001 0.000 0.328 462 Y C -0.551 175.380 175.900 0.052 0.000 0.995 462 Y CA -0.748 57.396 58.100 0.074 0.000 1.304 462 Y CB 0.237 38.719 38.460 0.037 0.000 1.096 462 Y HN 0.377 nan 8.280 nan 0.000 0.499 463 L N 1.538 122.845 121.223 0.140 0.000 2.421 463 L HA 0.767 5.108 4.340 0.001 0.000 0.267 463 L C 0.702 177.627 176.870 0.092 0.000 1.036 463 L CA -0.663 54.234 54.840 0.095 0.000 0.829 463 L CB 1.324 43.414 42.059 0.053 0.000 1.437 463 L HN 0.567 nan 8.230 nan 0.000 0.488 464 T N -3.774 110.823 114.554 0.072 0.000 2.910 464 T HA 0.535 4.885 4.350 0.001 0.000 0.287 464 T C 0.599 175.342 174.700 0.073 0.000 1.050 464 T CA -0.625 61.517 62.100 0.071 0.000 1.011 464 T CB 1.212 70.115 68.868 0.058 0.000 1.195 464 T HN 0.098 nan 8.240 nan 0.000 0.540 465 V N 1.174 121.136 119.914 0.080 0.000 2.535 465 V HA -0.057 4.064 4.120 0.001 0.000 0.246 465 V C 2.971 179.172 176.094 0.177 0.000 1.045 465 V CA 1.969 64.323 62.300 0.090 0.000 1.058 465 V CB -0.568 31.301 31.823 0.077 0.000 0.689 465 V HN 1.073 nan 8.190 nan 0.000 0.461 466 S N -0.433 115.352 115.700 0.142 0.000 2.447 466 S HA -0.183 4.287 4.470 0.001 0.000 0.233 466 S C 2.097 176.768 174.600 0.119 0.000 1.006 466 S CA 1.488 59.765 58.200 0.128 0.000 0.957 466 S CB -0.521 62.705 63.200 0.045 0.000 0.773 466 S HN 0.512 nan 8.310 nan 0.000 0.507 467 S N 1.163 116.933 115.700 0.116 0.000 2.419 467 S HA -0.188 4.283 4.470 0.001 0.000 0.233 467 S C 0.577 175.275 174.600 0.163 0.000 1.016 467 S CA 0.619 58.876 58.200 0.095 0.000 0.974 467 S CB -1.044 62.197 63.200 0.068 0.000 0.786 467 S HN 0.736 nan 8.310 nan 0.000 0.492 468 H N 1.401 120.471 119.070 -0.001 0.000 2.702 468 H HA -0.078 4.479 4.556 0.001 0.000 0.328 468 H C -2.463 172.856 175.328 -0.016 0.000 1.111 468 H CA 0.283 56.326 56.048 -0.008 0.000 1.109 468 H CB -1.306 28.453 29.762 -0.005 0.000 1.606 468 H HN 0.509 nan 8.280 nan 0.000 0.399 469 P HA 0.073 nan 4.420 nan 0.000 0.280 469 P C 0.606 177.869 177.300 -0.061 0.000 1.244 469 P CA -0.399 62.687 63.100 -0.023 0.000 0.784 469 P CB 0.834 32.505 31.700 -0.049 0.000 0.913 470 N N 0.820 119.493 118.700 -0.045 0.000 2.368 470 N HA -0.085 4.655 4.740 0.001 0.000 0.176 470 N C 1.681 177.146 175.510 -0.074 0.000 1.021 470 N CA 1.078 54.096 53.050 -0.053 0.000 0.888 470 N CB -0.262 38.209 38.487 -0.026 0.000 0.995 470 N HN 0.513 nan 8.380 nan 0.000 0.437 471 S N 0.595 116.246 115.700 -0.082 0.000 2.428 471 S HA 0.038 4.508 4.470 0.001 0.000 0.230 471 S C 1.391 175.895 174.600 -0.159 0.000 1.014 471 S CA 0.484 58.624 58.200 -0.099 0.000 0.957 471 S CB -0.259 62.892 63.200 -0.082 0.000 0.784 471 S HN 0.209 nan 8.310 nan 0.000 0.499 472 L N 0.761 121.867 121.223 -0.196 0.000 3.062 472 L HA 0.433 4.773 4.340 0.001 0.000 0.255 472 L C 1.808 178.572 176.870 -0.177 0.000 1.274 472 L CA -0.142 54.544 54.840 -0.257 0.000 1.047 472 L CB -0.012 41.815 42.059 -0.387 0.000 1.402 472 L HN 0.298 nan 8.230 nan 0.000 0.550 473 M N 0.981 120.497 119.600 -0.140 0.000 2.156 473 M HA -0.175 4.306 4.480 0.001 0.000 0.264 473 M C 2.251 178.494 176.300 -0.094 0.000 1.067 473 M CA 1.875 57.101 55.300 -0.123 0.000 1.131 473 M CB 0.156 32.690 32.600 -0.109 0.000 1.368 473 M HN 0.373 nan 8.290 nan 0.000 0.416 474 K N -0.147 120.199 120.400 -0.090 0.000 2.217 474 K HA -0.076 4.244 4.320 0.001 0.000 0.202 474 K C 1.588 178.165 176.600 -0.038 0.000 1.051 474 K CA 1.313 57.566 56.287 -0.058 0.000 0.952 474 K CB -0.152 32.315 32.500 -0.055 0.000 0.736 474 K HN 0.240 nan 8.250 nan 0.000 0.453 475 K N 0.419 120.757 120.400 -0.103 0.000 2.116 475 K HA 0.107 4.428 4.320 0.001 0.000 0.203 475 K C 1.967 178.675 176.600 0.181 0.000 1.052 475 K CA 1.260 57.514 56.287 -0.056 0.000 0.952 475 K CB -0.098 32.203 32.500 -0.332 0.000 0.729 475 K HN 0.130 nan 8.250 nan 0.000 0.446 476 I N 0.834 121.436 120.570 0.054 0.000 2.315 476 I HA -0.241 3.930 4.170 0.001 0.000 0.248 476 I C 2.114 178.275 176.117 0.075 0.000 1.117 476 I CA 1.142 62.480 61.300 0.064 0.000 1.404 476 I CB -0.433 37.560 38.000 -0.011 0.000 1.071 476 I HN 0.121 nan 8.210 nan 0.000 0.419 477 T N 1.349 115.928 114.554 0.042 0.000 2.652 477 T HA -0.162 4.189 4.350 0.001 0.000 0.267 477 T C 2.014 176.766 174.700 0.087 0.000 1.039 477 T CA 1.296 63.420 62.100 0.039 0.000 1.153 477 T CB -0.389 68.480 68.868 0.002 0.000 0.863 477 T HN 0.237 nan 8.240 nan 0.000 0.428 478 L N 0.505 121.812 121.223 0.140 0.000 2.043 478 L HA -0.134 4.207 4.340 0.001 0.000 0.212 478 L C 2.485 179.535 176.870 0.300 0.000 1.075 478 L CA 1.114 56.077 54.840 0.204 0.000 0.752 478 L CB -0.488 41.824 42.059 0.422 0.000 0.891 478 L HN 0.269 nan 8.230 nan 0.000 0.432 479 L N -0.199 121.216 121.223 0.319 0.000 2.083 479 L HA -0.202 4.139 4.340 0.001 0.000 0.209 479 L C 2.394 179.363 176.870 0.166 0.000 1.083 479 L CA 1.750 56.739 54.840 0.249 0.000 0.752 479 L CB -0.602 41.544 42.059 0.145 0.000 0.899 479 L HN 0.108 nan 8.230 nan 0.000 0.433 480 K N -1.404 119.071 120.400 0.125 0.000 2.057 480 K HA -0.224 4.096 4.320 0.001 0.000 0.207 480 K C 2.158 178.823 176.600 0.107 0.000 1.049 480 K CA 1.853 58.194 56.287 0.090 0.000 0.931 480 K CB -0.551 31.993 32.500 0.073 0.000 0.714 480 K HN 0.352 nan 8.250 nan 0.000 0.440 481 Y N 0.705 120.987 120.300 -0.030 0.000 2.373 481 Y HA -0.068 4.482 4.550 0.001 0.000 0.293 481 Y C 1.707 177.567 175.900 -0.067 0.000 1.129 481 Y CA 0.659 58.708 58.100 -0.085 0.000 1.226 481 Y CB -0.322 38.032 38.460 -0.175 0.000 1.000 481 Y HN -0.064 nan 8.280 nan 0.000 0.549 482 F N 0.367 120.218 119.950 -0.165 0.000 2.095 482 F HA -0.265 4.263 4.527 0.001 0.000 0.298 482 F C 2.828 178.493 175.800 -0.225 0.000 1.104 482 F CA 1.850 59.700 58.000 -0.250 0.000 1.232 482 F CB -0.342 38.541 39.000 -0.196 0.000 0.987 482 F HN -0.069 nan 8.300 nan 0.000 0.475 483 R N 0.858 121.381 120.500 0.039 0.000 2.096 483 R HA -0.173 4.168 4.340 0.001 0.000 0.235 483 R C 1.694 177.955 176.300 -0.064 0.000 1.127 483 R CA 1.759 57.845 56.100 -0.024 0.000 0.968 483 R CB -0.560 29.731 30.300 -0.015 0.000 0.861 483 R HN 0.244 nan 8.270 nan 0.000 0.440 484 N N 0.259 118.902 118.700 -0.095 0.000 2.106 484 N HA -0.184 4.556 4.740 0.001 0.000 0.188 484 N C 1.499 176.851 175.510 -0.264 0.000 1.029 484 N CA 1.345 54.323 53.050 -0.120 0.000 0.848 484 N CB -0.712 37.792 38.487 0.029 0.000 1.007 484 N HN 0.303 nan 8.380 nan 0.000 0.423 485 Y N 1.055 120.993 120.300 -0.602 0.000 2.181 485 Y HA -0.092 4.458 4.550 0.001 0.000 0.288 485 Y C 2.297 177.993 175.900 -0.341 0.000 1.146 485 Y CA 1.552 59.294 58.100 -0.597 0.000 1.164 485 Y CB -0.081 37.975 38.460 -0.672 0.000 0.982 485 Y HN -0.001 nan 8.280 nan 0.000 0.515 486 M N -1.091 118.498 119.600 -0.019 0.000 2.175 486 M HA -0.231 4.249 4.480 0.001 0.000 0.264 486 M C 2.257 178.514 176.300 -0.071 0.000 1.063 486 M CA 1.671 56.969 55.300 -0.004 0.000 1.119 486 M CB -0.310 32.288 32.600 -0.003 0.000 1.377 486 M HN 0.173 nan 8.290 nan 0.000 0.415 487 S N 0.273 115.915 115.700 -0.097 0.000 2.356 487 S HA -0.144 4.327 4.470 0.001 0.000 0.223 487 S C 1.749 176.286 174.600 -0.106 0.000 1.032 487 S CA 1.222 59.372 58.200 -0.083 0.000 1.005 487 S CB -0.337 62.819 63.200 -0.073 0.000 0.867 487 S HN 0.476 nan 8.310 nan 0.000 0.449 488 E N -0.044 120.033 120.200 -0.206 0.000 2.106 488 E HA -0.102 4.249 4.350 0.001 0.000 0.192 488 E C 1.366 177.939 176.600 -0.045 0.000 0.984 488 E CA 1.020 57.292 56.400 -0.213 0.000 0.806 488 E CB -0.067 29.339 29.700 -0.490 0.000 0.750 488 E HN 0.686 nan 8.360 nan 0.000 0.458 489 H N -1.719 117.185 119.070 -0.277 0.000 3.241 489 H HA 0.274 4.831 4.556 0.001 0.000 0.260 489 H C 0.060 175.300 175.328 -0.147 0.000 1.084 489 H CA -0.300 55.587 56.048 -0.269 0.000 1.203 489 H CB 1.168 30.616 29.762 -0.524 0.000 1.524 489 H HN -0.102 nan 8.280 nan 0.000 0.521 490 L N 1.840 123.068 121.223 0.007 0.000 2.365 490 L HA 0.290 4.631 4.340 0.001 0.000 0.273 490 L C -0.886 175.982 176.870 -0.003 0.000 1.000 490 L CA -1.142 53.695 54.840 -0.005 0.000 0.819 490 L CB 2.607 44.655 42.059 -0.018 0.000 1.284 490 L HN -0.023 nan 8.230 nan 0.000 0.418 491 L N 2.900 124.125 121.223 0.003 0.000 2.452 491 L HA 0.236 4.576 4.340 0.001 0.000 0.267 491 L C 0.239 177.137 176.870 0.047 0.000 1.188 491 L CA 0.275 55.127 54.840 0.021 0.000 0.821 491 L CB 0.434 42.506 42.059 0.022 0.000 1.102 491 L HN 0.477 nan 8.230 nan 0.000 0.470 492 K N 3.942 124.378 120.400 0.061 0.000 2.284 492 K HA 0.419 4.739 4.320 0.001 0.000 0.287 492 K C -0.697 175.992 176.600 0.150 0.000 1.081 492 K CA -0.301 56.046 56.287 0.100 0.000 0.910 492 K CB 0.639 33.189 32.500 0.083 0.000 1.088 492 K HN 0.837 nan 8.250 nan 0.000 0.478 493 A N 3.285 126.232 122.820 0.212 0.000 2.425 493 A HA 0.509 4.830 4.320 0.001 0.000 0.249 493 A C 0.601 178.417 177.584 0.387 0.000 1.084 493 A CA 0.644 52.837 52.037 0.261 0.000 0.781 493 A CB -0.026 19.149 19.000 0.292 0.000 1.019 493 A HN 0.970 nan 8.150 nan 0.000 0.490 504 E N 1.397 121.597 120.200 -0.001 0.000 5.333 504 E HA -0.313 4.038 4.350 0.001 0.000 0.166 504 E C 1.529 178.164 176.600 0.058 0.000 1.305 504 E CA 2.312 58.730 56.400 0.030 0.000 2.018 504 E CB -1.827 27.887 29.700 0.022 0.000 1.888 504 E HN 0.352 nan 8.360 nan 0.000 0.334 505 L N 0.886 122.139 121.223 0.050 0.000 2.275 505 L HA 0.116 4.456 4.340 0.001 0.000 0.215 505 L C 1.566 178.496 176.870 0.101 0.000 1.119 505 L CA 0.504 55.383 54.840 0.064 0.000 0.790 505 L CB -0.414 41.674 42.059 0.048 0.000 0.919 505 L HN 0.386 nan 8.230 nan 0.000 0.443 506 A N 0.551 123.446 122.820 0.125 0.000 2.407 506 A HA 0.320 4.641 4.320 0.001 0.000 0.248 506 A C 0.252 178.027 177.584 0.318 0.000 1.082 506 A CA -0.150 52.010 52.037 0.206 0.000 0.785 506 A CB 0.205 19.323 19.000 0.197 0.000 1.020 506 A HN 0.220 nan 8.150 nan 0.000 0.489 507 R N 0.661 121.329 120.500 0.279 0.000 2.349 507 R HA 0.397 4.737 4.340 0.001 0.000 0.299 507 R C -0.635 175.683 176.300 0.030 0.000 1.027 507 R CA -0.544 55.669 56.100 0.188 0.000 0.958 507 R CB 0.991 31.372 30.300 0.135 0.000 1.047 507 R HN 0.716 nan 8.270 nan 0.000 0.468 508 L N 6.395 127.532 121.223 -0.145 0.000 2.418 508 L HA 0.224 4.564 4.340 0.001 0.000 0.274 508 L C -1.872 174.755 176.870 -0.406 0.000 1.135 508 L CA -1.204 53.227 54.840 -0.682 0.000 0.870 508 L CB 0.642 42.416 42.059 -0.474 0.000 1.154 508 L HN 0.497 nan 8.230 nan 0.000 0.462 509 P HA 0.218 nan 4.420 nan 0.000 0.278 509 P C -1.615 175.571 177.300 -0.189 0.000 1.258 509 P CA -0.256 62.669 63.100 -0.292 0.000 0.811 509 P CB 0.922 32.465 31.700 -0.261 0.000 1.063 510 Y N -0.263 119.988 120.300 -0.081 0.000 2.631 510 Y HA 0.657 5.208 4.550 0.001 0.000 0.328 510 Y C -0.490 175.375 175.900 -0.058 0.000 1.118 510 Y CA -1.904 56.182 58.100 -0.025 0.000 1.206 510 Y CB 0.068 38.520 38.460 -0.012 0.000 1.337 510 Y HN 0.138 nan 8.280 nan 0.000 0.515 511 L N 2.838 124.122 121.223 0.101 0.000 2.278 511 L HA 0.447 4.787 4.340 0.001 0.000 0.287 511 L C 0.875 177.861 176.870 0.192 0.000 1.072 511 L CA 0.100 54.895 54.840 -0.076 0.000 0.819 511 L CB 0.641 42.439 42.059 -0.436 0.000 1.176 511 L HN 0.804 nan 8.230 nan 0.000 0.435 512 R N 2.016 122.604 120.500 0.147 0.000 2.052 512 R HA 0.109 4.450 4.340 0.001 0.000 0.226 512 R C -0.062 176.318 176.300 0.134 0.000 1.145 512 R CA 1.502 57.718 56.100 0.194 0.000 0.952 512 R CB -0.018 30.336 30.300 0.090 0.000 0.847 512 R HN 0.827 nan 8.270 nan 0.000 0.431 513 T N -2.237 112.382 114.554 0.108 0.000 2.843 513 T HA 0.500 4.850 4.350 0.001 0.000 0.302 513 T C -1.218 173.609 174.700 0.212 0.000 1.232 513 T CA -1.051 61.113 62.100 0.106 0.000 1.009 513 T CB 2.315 71.166 68.868 -0.029 0.000 1.254 513 T HN 0.436 nan 8.240 nan 0.000 0.504 514 W N 0.831 122.135 121.300 0.006 0.000 3.146 514 W HA 0.708 5.368 4.660 0.001 0.000 0.319 514 W C -2.735 173.831 176.519 0.079 0.000 1.258 514 W CA -2.011 55.287 57.345 -0.079 0.000 1.189 514 W CB 0.301 29.645 29.460 -0.194 0.000 1.412 514 W HN 0.928 nan 8.180 nan 0.000 0.567 515 F N -0.214 119.648 119.950 -0.146 0.000 2.711 515 F HA 0.811 5.339 4.527 0.001 0.000 0.313 515 F C -1.232 174.577 175.800 0.015 0.000 1.141 515 F CA -1.802 55.983 58.000 -0.359 0.000 0.941 515 F CB 1.409 40.210 39.000 -0.332 0.000 1.349 515 F HN 0.412 nan 8.300 nan 0.000 0.464 516 R N 1.038 121.672 120.500 0.223 0.000 2.494 516 R HA 0.631 4.972 4.340 0.001 0.000 0.305 516 R C -0.606 175.880 176.300 0.311 0.000 0.959 516 R CA -0.350 55.907 56.100 0.263 0.000 0.864 516 R CB 2.282 32.801 30.300 0.364 0.000 1.159 516 R HN 1.066 nan 8.270 nan 0.000 0.446 517 T N -1.099 113.625 114.554 0.282 0.000 2.876 517 T HA 0.242 4.592 4.350 0.001 0.000 0.277 517 T C 1.319 176.221 174.700 0.336 0.000 0.997 517 T CA -0.789 61.482 62.100 0.284 0.000 0.966 517 T CB 1.049 70.085 68.868 0.280 0.000 1.312 517 T HN 0.723 nan 8.240 nan 0.000 0.598 518 R N 0.261 120.928 120.500 0.279 0.000 2.148 518 R HA 0.037 4.378 4.340 0.001 0.000 0.227 518 R C 1.539 178.066 176.300 0.377 0.000 1.103 518 R CA 1.538 57.812 56.100 0.291 0.000 0.983 518 R CB -0.570 29.849 30.300 0.199 0.000 0.874 518 R HN 0.483 nan 8.270 nan 0.000 0.451 519 S N -0.592 115.265 115.700 0.261 0.000 2.540 519 S HA 0.479 4.950 4.470 0.001 0.000 0.222 519 S C 0.228 174.617 174.600 -0.351 0.000 1.008 519 S CA -0.114 58.156 58.200 0.117 0.000 0.939 519 S CB 1.354 64.612 63.200 0.095 0.000 0.865 519 S HN 0.551 nan 8.310 nan 0.000 0.499 520 A N 0.886 123.338 122.820 -0.614 0.000 2.601 520 A HA 0.750 5.070 4.320 0.001 0.000 0.291 520 A C -1.825 175.297 177.584 -0.771 0.000 1.075 520 A CA -0.652 50.733 52.037 -1.087 0.000 0.671 520 A CB 0.787 19.278 19.000 -0.848 0.000 1.277 520 A HN 0.265 nan 8.150 nan 0.000 0.417 521 I N 0.781 120.919 120.570 -0.720 0.000 2.441 521 I HA 0.687 4.858 4.170 0.001 0.000 0.295 521 I C -1.569 174.241 176.117 -0.512 0.000 0.994 521 I CA -1.205 59.833 61.300 -0.438 0.000 1.144 521 I CB 1.197 38.916 38.000 -0.469 0.000 1.314 521 I HN 0.535 nan 8.210 nan 0.000 0.445 522 I N 7.655 127.878 120.570 -0.579 0.000 2.433 522 I HA 0.419 4.590 4.170 0.001 0.000 0.292 522 I C -1.055 174.833 176.117 -0.381 0.000 1.001 522 I CA -0.187 60.760 61.300 -0.588 0.000 1.119 522 I CB 1.805 39.206 38.000 -0.999 0.000 1.289 522 I HN 0.363 nan 8.210 nan 0.000 0.438 523 L N 5.990 127.074 121.223 -0.231 0.000 2.441 523 L HA 0.438 4.778 4.340 0.001 0.000 0.270 523 L C -0.856 175.989 176.870 -0.043 0.000 0.973 523 L CA -0.566 54.197 54.840 -0.127 0.000 0.842 523 L CB 1.597 43.531 42.059 -0.209 0.000 1.239 523 L HN 0.579 nan 8.230 nan 0.000 0.406 524 H N 3.969 122.994 119.070 -0.076 0.000 2.581 524 H HA 0.620 5.176 4.556 0.001 0.000 0.308 524 H C -1.060 174.217 175.328 -0.085 0.000 1.040 524 H CA -0.556 55.462 56.048 -0.051 0.000 1.231 524 H CB 0.912 30.670 29.762 -0.006 0.000 1.396 524 H HN 0.474 nan 8.280 nan 0.000 0.467 525 L N 3.322 124.455 121.223 -0.150 0.000 2.416 525 L HA 0.177 4.517 4.340 0.001 0.000 0.262 525 L C 1.476 178.238 176.870 -0.179 0.000 1.093 525 L CA -0.400 54.348 54.840 -0.153 0.000 0.801 525 L CB 1.555 43.520 42.059 -0.157 0.000 1.191 525 L HN 0.780 nan 8.230 nan 0.000 0.459 526 S N -0.610 114.880 115.700 -0.350 0.000 2.547 526 S HA -0.119 4.352 4.470 0.001 0.000 0.235 526 S C 1.027 175.530 174.600 -0.162 0.000 0.980 526 S CA 0.796 58.752 58.200 -0.406 0.000 0.941 526 S CB -0.615 61.918 63.200 -1.112 0.000 0.763 526 S HN 0.836 nan 8.310 nan 0.000 0.532 527 N N 0.917 119.550 118.700 -0.110 0.000 2.322 527 N HA 0.277 5.017 4.740 0.001 0.000 0.194 527 N C 1.227 176.759 175.510 0.036 0.000 1.126 527 N CA 0.544 53.601 53.050 0.012 0.000 0.845 527 N CB -0.325 38.175 38.487 0.023 0.000 0.976 527 N HN 0.517 nan 8.380 nan 0.000 0.475 528 G N -0.863 107.914 108.800 -0.038 0.000 2.241 528 G HA2 -0.290 3.671 3.960 0.001 0.000 0.244 528 G HA3 -0.290 3.671 3.960 0.001 0.000 0.244 528 G C 0.009 174.748 174.900 -0.268 0.000 0.998 528 G CA 0.185 45.226 45.100 -0.098 0.000 0.621 528 G HN 0.425 nan 8.290 nan 0.000 0.519 529 S N 0.090 115.672 115.700 -0.196 0.000 2.552 529 S HA 0.409 4.879 4.470 0.001 0.000 0.289 529 S C 0.406 174.881 174.600 -0.209 0.000 1.304 529 S CA 0.528 58.646 58.200 -0.138 0.000 1.063 529 S CB 1.781 64.958 63.200 -0.037 0.000 0.848 529 S HN 1.674 nan 8.310 nan 0.000 0.499 530 V N 3.978 123.816 119.914 -0.126 0.000 2.487 530 V HA 0.568 4.689 4.120 0.001 0.000 0.298 530 V C -0.652 175.406 176.094 -0.060 0.000 1.028 530 V CA -0.728 61.513 62.300 -0.098 0.000 0.860 530 V CB 1.614 33.403 31.823 -0.056 0.000 0.991 530 V HN 0.884 nan 8.190 nan 0.000 0.427 531 Q N 5.022 124.781 119.800 -0.069 0.000 2.256 531 Q HA 0.701 5.042 4.340 0.001 0.000 0.257 531 Q C -1.319 174.593 176.000 -0.146 0.000 0.936 531 Q CA -0.752 55.012 55.803 -0.065 0.000 0.903 531 Q CB 1.801 30.529 28.738 -0.016 0.000 1.263 531 Q HN 0.910 nan 8.270 nan 0.000 0.440 532 I N 3.758 124.224 120.570 -0.173 0.000 2.439 532 I HA 0.322 4.493 4.170 0.001 0.000 0.285 532 I C -0.898 174.961 176.117 -0.430 0.000 1.021 532 I CA -0.590 60.495 61.300 -0.358 0.000 1.091 532 I CB 1.802 39.576 38.000 -0.375 0.000 1.242 532 I HN 0.605 nan 8.210 nan 0.000 0.439 533 N N 6.519 124.953 118.700 -0.444 0.000 2.444 533 N HA 0.449 5.190 4.740 0.001 0.000 0.262 533 N C -1.177 173.982 175.510 -0.585 0.000 0.974 533 N CA -0.628 52.242 53.050 -0.300 0.000 0.933 533 N CB 1.224 39.705 38.487 -0.009 0.000 1.137 533 N HN 0.294 nan 8.380 nan 0.000 0.498 534 F N 1.789 121.590 119.950 -0.247 0.000 2.427 534 F HA 0.267 4.794 4.527 0.001 0.000 0.352 534 F C 1.185 176.838 175.800 -0.245 0.000 1.100 534 F CA -0.629 57.149 58.000 -0.371 0.000 1.191 534 F CB 0.363 39.207 39.000 -0.260 0.000 1.128 534 F HN 0.501 nan 8.300 nan 0.000 0.533 535 F N 0.259 120.257 119.950 0.079 0.000 2.039 535 F HA -0.198 4.330 4.527 0.001 0.000 0.294 535 F C 2.438 178.122 175.800 -0.193 0.000 1.130 535 F CA 0.845 58.819 58.000 -0.043 0.000 1.189 535 F CB -0.515 38.499 39.000 0.023 0.000 0.983 535 F HN 0.503 nan 8.300 nan 0.000 0.471 536 Q N 0.669 120.543 119.800 0.123 0.000 1.978 536 Q HA -0.303 4.037 4.340 0.001 0.000 0.211 536 Q C 1.819 177.834 176.000 0.025 0.000 1.013 536 Q CA 2.488 58.322 55.803 0.050 0.000 0.869 536 Q CB -0.585 28.193 28.738 0.068 0.000 0.953 536 Q HN 0.375 nan 8.270 nan 0.000 0.415 537 D N -1.145 119.289 120.400 0.056 0.000 2.182 537 D HA -0.139 4.502 4.640 0.001 0.000 0.201 537 D C 0.054 176.500 176.300 0.244 0.000 0.986 537 D CA 1.062 55.129 54.000 0.111 0.000 0.847 537 D CB -0.134 40.696 40.800 0.050 0.000 0.942 537 D HN 0.363 nan 8.370 nan 0.000 0.467 538 H N -1.432 117.723 119.070 0.142 0.000 3.179 538 H HA -0.166 4.391 4.556 0.001 0.000 0.250 538 H C 0.114 175.512 175.328 0.116 0.000 1.142 538 H CA 1.137 57.270 56.048 0.140 0.000 1.165 538 H CB -2.580 27.243 29.762 0.102 0.000 1.253 538 H HN 0.337 nan 8.280 nan 0.000 0.325 539 T N -0.390 114.294 114.554 0.217 0.000 2.868 539 T HA 0.607 4.958 4.350 0.001 0.000 0.292 539 T C 0.309 175.180 174.700 0.284 0.000 1.028 539 T CA -0.556 61.649 62.100 0.175 0.000 1.059 539 T CB 2.681 71.655 68.868 0.176 0.000 0.991 539 T HN 0.284 nan 8.240 nan 0.000 0.531 540 K N 0.619 121.135 120.400 0.193 0.000 2.508 540 K HA 0.681 5.002 4.320 0.001 0.000 0.260 540 K C -1.735 174.964 176.600 0.164 0.000 0.949 540 K CA -1.022 55.353 56.287 0.146 0.000 0.834 540 K CB 2.014 34.545 32.500 0.050 0.000 1.365 540 K HN 0.293 nan 8.250 nan 0.000 0.437 541 L N 2.319 123.602 121.223 0.101 0.000 2.408 541 L HA 0.559 4.899 4.340 0.001 0.000 0.268 541 L C -1.497 175.368 176.870 -0.010 0.000 0.986 541 L CA -0.509 54.379 54.840 0.080 0.000 0.820 541 L CB 1.830 43.970 42.059 0.136 0.000 1.303 541 L HN 0.554 nan 8.230 nan 0.000 0.411 542 I N 4.880 125.425 120.570 -0.042 0.000 2.448 542 I HA 0.408 4.578 4.170 0.001 0.000 0.281 542 I C -0.905 175.205 176.117 -0.013 0.000 1.027 542 I CA -0.295 60.990 61.300 -0.024 0.000 1.111 542 I CB 1.429 39.417 38.000 -0.020 0.000 1.236 542 I HN 0.276 nan 8.210 nan 0.000 0.452 543 L N 5.846 127.066 121.223 -0.005 0.000 2.289 543 L HA 0.502 4.843 4.340 0.001 0.000 0.285 543 L C -0.405 176.456 176.870 -0.015 0.000 1.049 543 L CA -0.379 54.458 54.840 -0.004 0.000 0.804 543 L CB 1.610 43.669 42.059 -0.000 0.000 1.195 543 L HN 0.653 nan 8.230 nan 0.000 0.428 544 C N 6.084 125.377 119.300 -0.012 0.000 2.301 544 C HA 0.521 4.982 4.460 0.001 0.000 0.323 544 C C -1.248 173.714 174.990 -0.046 0.000 1.265 544 C CA -1.590 57.410 59.018 -0.030 0.000 1.503 544 C CB 1.020 28.756 27.740 -0.007 0.000 2.195 544 C HN 0.669 nan 8.230 nan 0.000 0.477 545 P HA -0.020 nan 4.420 nan 0.000 0.229 545 P C 1.308 178.542 177.300 -0.109 0.000 1.160 545 P CA 1.035 64.086 63.100 -0.082 0.000 0.777 545 P CB 0.187 31.834 31.700 -0.089 0.000 0.814 546 L N -1.197 119.942 121.223 -0.141 0.000 2.049 546 L HA -0.023 4.318 4.340 0.001 0.000 0.203 546 L C 2.419 179.260 176.870 -0.050 0.000 1.074 546 L CA 1.218 55.988 54.840 -0.117 0.000 0.749 546 L CB -0.936 41.049 42.059 -0.123 0.000 0.907 546 L HN -0.117 nan 8.230 nan 0.000 0.439 547 M N -0.263 119.319 119.600 -0.031 0.000 2.562 547 M HA 0.136 4.617 4.480 0.001 0.000 0.257 547 M C 1.222 177.522 176.300 -0.001 0.000 1.099 547 M CA 0.541 55.837 55.300 -0.007 0.000 1.099 547 M CB -1.150 31.453 32.600 0.006 0.000 1.427 547 M HN 0.293 nan 8.290 nan 0.000 0.489 548 A N 1.122 123.936 122.820 -0.010 0.000 2.610 548 A HA 0.044 4.365 4.320 0.001 0.000 0.299 548 A C 0.459 178.052 177.584 0.016 0.000 1.487 548 A CA 0.702 52.740 52.037 0.001 0.000 0.743 548 A CB -2.034 16.969 19.000 0.006 0.000 1.070 548 A HN 0.705 nan 8.150 nan 0.000 0.439 549 A N -0.952 121.878 122.820 0.016 0.000 2.430 549 A HA 0.940 5.261 4.320 0.001 0.000 0.300 549 A C -0.129 177.474 177.584 0.032 0.000 1.124 549 A CA 0.031 52.087 52.037 0.031 0.000 0.766 549 A CB 1.926 20.941 19.000 0.024 0.000 1.328 549 A HN 1.921 nan 8.150 nan 0.000 0.424 550 V N 0.557 120.505 119.914 0.058 0.000 2.709 550 V HA 0.786 4.906 4.120 0.001 0.000 0.308 550 V C -0.334 175.794 176.094 0.057 0.000 1.062 550 V CA 0.385 62.718 62.300 0.055 0.000 0.901 550 V CB 2.110 33.972 31.823 0.066 0.000 1.003 550 V HN 1.461 nan 8.190 nan 0.000 0.425 551 T N 5.225 119.753 114.554 -0.045 0.000 2.807 551 T HA 0.562 4.912 4.350 0.001 0.000 0.279 551 T C -1.373 173.257 174.700 -0.116 0.000 0.993 551 T CA -0.381 61.614 62.100 -0.175 0.000 0.970 551 T CB 1.200 69.779 68.868 -0.482 0.000 0.950 551 T HN 0.739 nan 8.240 nan 0.000 0.441 552 Y N 4.871 125.064 120.300 -0.179 0.000 2.331 552 Y HA 0.625 5.176 4.550 0.001 0.000 0.338 552 Y C -0.721 175.043 175.900 -0.226 0.000 0.992 552 Y CA -2.140 55.894 58.100 -0.111 0.000 1.121 552 Y CB 0.811 39.308 38.460 0.062 0.000 1.184 552 Y HN 0.682 nan 8.280 nan 0.000 0.469 553 I N 6.500 126.822 120.570 -0.414 0.000 2.330 553 I HA 0.146 4.316 4.170 0.001 0.000 0.286 553 I C -0.085 175.655 176.117 -0.628 0.000 1.025 553 I CA -0.670 60.364 61.300 -0.444 0.000 1.197 553 I CB 0.550 38.404 38.000 -0.244 0.000 1.358 553 I HN 0.579 nan 8.210 nan 0.000 0.467 554 D N 4.414 124.423 120.400 -0.650 0.000 2.341 554 D HA -0.063 4.578 4.640 0.001 0.000 0.235 554 D C 1.230 177.396 176.300 -0.225 0.000 1.265 554 D CA 0.354 54.046 54.000 -0.513 0.000 0.888 554 D CB 0.746 41.385 40.800 -0.268 0.000 1.192 554 D HN 0.486 nan 8.370 nan 0.000 0.462 555 E N 0.205 120.331 120.200 -0.122 0.000 2.110 555 E HA -0.155 4.195 4.350 0.001 0.000 0.193 555 E C 1.195 177.774 176.600 -0.035 0.000 0.988 555 E CA 1.121 57.505 56.400 -0.026 0.000 0.804 555 E CB -0.041 29.662 29.700 0.005 0.000 0.745 555 E HN 0.332 nan 8.360 nan 0.000 0.458 556 K N 0.469 120.839 120.400 -0.050 0.000 2.589 556 K HA 0.122 4.443 4.320 0.001 0.000 0.192 556 K C -0.129 176.448 176.600 -0.039 0.000 1.029 556 K CA 0.097 56.361 56.287 -0.039 0.000 1.031 556 K CB 0.029 32.510 32.500 -0.032 0.000 0.821 556 K HN 0.020 nan 8.250 nan 0.000 0.502 557 R N 0.670 121.142 120.500 -0.048 0.000 3.776 557 R HA -0.168 4.172 4.340 0.001 0.000 0.312 557 R C -0.673 175.621 176.300 -0.011 0.000 1.181 557 R CA 0.682 56.767 56.100 -0.023 0.000 0.836 557 R CB -2.110 28.187 30.300 -0.004 0.000 1.324 557 R HN 0.300 nan 8.270 nan 0.000 0.501 558 D N -0.061 120.311 120.400 -0.046 0.000 2.304 558 D HA 0.248 4.888 4.640 0.001 0.000 0.250 558 D C -0.798 175.492 176.300 -0.016 0.000 1.107 558 D CA -0.064 53.923 54.000 -0.020 0.000 0.885 558 D CB 0.485 41.262 40.800 -0.039 0.000 1.192 558 D HN 0.047 nan 8.370 nan 0.000 0.436 559 F N 3.685 123.546 119.950 -0.149 0.000 2.404 559 F HA 0.481 5.009 4.527 0.001 0.000 0.354 559 F C 0.057 175.756 175.800 -0.168 0.000 1.122 559 F CA -0.471 57.419 58.000 -0.182 0.000 1.080 559 F CB 0.705 39.582 39.000 -0.205 0.000 1.131 559 F HN 0.217 nan 8.300 nan 0.000 0.471 560 R N 3.135 123.494 120.500 -0.234 0.000 2.533 560 R HA 0.337 4.677 4.340 0.001 0.000 0.288 560 R C -1.282 174.705 176.300 -0.523 0.000 1.039 560 R CA -0.823 55.081 56.100 -0.326 0.000 0.909 560 R CB 2.207 32.312 30.300 -0.326 0.000 1.195 560 R HN 0.472 nan 8.270 nan 0.000 0.438 561 T N 3.424 117.690 114.554 -0.481 0.000 2.749 561 T HA 0.425 4.776 4.350 0.001 0.000 0.287 561 T C -0.942 173.485 174.700 -0.456 0.000 0.970 561 T CA -0.178 61.711 62.100 -0.353 0.000 0.980 561 T CB 0.297 69.078 68.868 -0.146 0.000 0.924 561 T HN 0.268 nan 8.240 nan 0.000 0.456 562 Y N 1.244 121.535 120.300 -0.016 0.000 2.393 562 Y HA 0.512 5.063 4.550 0.001 0.000 0.341 562 Y C 0.733 176.635 175.900 0.004 0.000 0.988 562 Y CA -1.329 56.771 58.100 -0.000 0.000 1.078 562 Y CB 1.323 39.782 38.460 -0.001 0.000 1.203 562 Y HN 0.378 nan 8.280 nan 0.000 0.453 563 R N 2.392 122.991 120.500 0.164 0.000 2.347 563 R HA 0.206 4.547 4.340 0.001 0.000 0.304 563 R C 0.748 177.111 176.300 0.104 0.000 1.072 563 R CA 0.015 56.179 56.100 0.107 0.000 0.980 563 R CB 0.484 30.836 30.300 0.086 0.000 0.986 563 R HN 0.856 nan 8.270 nan 0.000 0.448 564 L N 1.846 123.108 121.223 0.065 0.000 2.083 564 L HA -0.224 4.116 4.340 0.001 0.000 0.209 564 L C 2.289 179.172 176.870 0.021 0.000 1.083 564 L CA 1.630 56.492 54.840 0.036 0.000 0.752 564 L CB -0.299 41.773 42.059 0.021 0.000 0.899 564 L HN 0.743 nan 8.230 nan 0.000 0.433 565 S N -0.417 115.297 115.700 0.024 0.000 2.402 565 S HA -0.093 4.378 4.470 0.001 0.000 0.229 565 S C 1.901 176.503 174.600 0.003 0.000 1.021 565 S CA 0.677 58.879 58.200 0.005 0.000 0.974 565 S CB -0.491 62.712 63.200 0.005 0.000 0.800 565 S HN 0.352 nan 8.310 nan 0.000 0.484 566 L N 0.582 121.840 121.223 0.058 0.000 2.156 566 L HA 0.111 4.452 4.340 0.001 0.000 0.208 566 L C 2.399 179.357 176.870 0.147 0.000 1.095 566 L CA 0.828 55.746 54.840 0.129 0.000 0.770 566 L CB -0.602 41.602 42.059 0.241 0.000 0.914 566 L HN 0.330 nan 8.230 nan 0.000 0.439 567 L N -0.314 120.960 121.223 0.084 0.000 2.275 567 L HA -0.194 4.147 4.340 0.001 0.000 0.215 567 L C 2.456 179.317 176.870 -0.016 0.000 1.119 567 L CA 0.963 55.817 54.840 0.023 0.000 0.790 567 L CB -0.313 41.719 42.059 -0.044 0.000 0.919 567 L HN 0.339 nan 8.230 nan 0.000 0.443 568 E N 0.179 120.358 120.200 -0.034 0.000 2.072 568 E HA -0.243 4.107 4.350 0.001 0.000 0.190 568 E C 2.074 178.610 176.600 -0.106 0.000 0.982 568 E CA 0.931 57.291 56.400 -0.066 0.000 0.803 568 E CB 0.203 29.864 29.700 -0.065 0.000 0.755 568 E HN 0.440 nan 8.360 nan 0.000 0.453 569 E N -0.766 119.328 120.200 -0.177 0.000 2.046 569 E HA -0.167 4.184 4.350 0.001 0.000 0.190 569 E C 1.336 177.718 176.600 -0.363 0.000 0.982 569 E CA 1.060 57.244 56.400 -0.361 0.000 0.800 569 E CB 0.037 29.357 29.700 -0.634 0.000 0.756 569 E HN 0.375 nan 8.360 nan 0.000 0.449 570 Y N -0.433 119.854 120.300 -0.022 0.000 2.481 570 Y HA 0.284 4.834 4.550 0.001 0.000 0.258 570 Y C 1.005 176.882 175.900 -0.038 0.000 1.103 570 Y CA 0.012 58.099 58.100 -0.022 0.000 1.287 570 Y CB 1.211 39.665 38.460 -0.010 0.000 1.108 570 Y HN 0.205 nan 8.280 nan 0.000 0.529 571 G N 0.323 109.164 108.800 0.068 0.000 2.795 571 G HA2 -0.103 3.858 3.960 0.001 0.000 0.664 571 G HA3 -0.103 3.858 3.960 0.001 0.000 0.664 571 G C -0.624 174.259 174.900 -0.028 0.000 1.381 571 G CA -0.992 44.109 45.100 0.001 0.000 0.853 571 G HN 0.740 nan 8.290 nan 0.000 0.545 572 C N -1.661 117.592 119.300 -0.078 0.000 3.318 572 C HA 0.849 5.309 4.460 0.001 0.000 0.322 572 C C 1.236 176.156 174.990 -0.117 0.000 1.398 572 C CA -0.597 58.340 59.018 -0.134 0.000 1.339 572 C CB 0.893 28.493 27.740 -0.234 0.000 1.668 572 C HN 2.449 nan 8.230 nan 0.000 0.462 573 C N 1.185 120.409 119.300 -0.127 0.000 2.665 573 C HA 0.291 4.751 4.460 0.001 0.000 0.416 573 C C 1.899 176.820 174.990 -0.114 0.000 1.305 573 C CA 0.133 59.093 59.018 -0.098 0.000 1.903 573 C CB -0.719 26.976 27.740 -0.075 0.000 2.704 573 C HN 1.159 nan 8.230 nan 0.000 0.629 574 K N 0.951 121.299 120.400 -0.086 0.000 2.107 574 K HA -0.240 4.080 4.320 0.001 0.000 0.211 574 K C 1.986 178.514 176.600 -0.120 0.000 1.049 574 K CA 2.823 59.057 56.287 -0.088 0.000 0.927 574 K CB -0.091 32.371 32.500 -0.064 0.000 0.714 574 K HN 0.826 nan 8.250 nan 0.000 0.452 575 E N 0.405 120.529 120.200 -0.127 0.000 2.051 575 E HA -0.179 4.172 4.350 0.001 0.000 0.192 575 E C 1.763 178.189 176.600 -0.290 0.000 0.991 575 E CA 0.876 57.179 56.400 -0.162 0.000 0.799 575 E CB -0.195 29.453 29.700 -0.088 0.000 0.748 575 E HN 0.153 nan 8.360 nan 0.000 0.449 576 L N 0.433 121.435 121.223 -0.367 0.000 2.056 576 L HA -0.039 4.301 4.340 0.001 0.000 0.207 576 L C 2.045 178.730 176.870 -0.309 0.000 1.078 576 L CA 2.042 56.578 54.840 -0.507 0.000 0.749 576 L CB -0.850 40.895 42.059 -0.524 0.000 0.901 576 L HN 0.118 nan 8.230 nan 0.000 0.433 577 A N -1.499 121.190 122.820 -0.219 0.000 1.940 577 A HA -0.246 4.075 4.320 0.001 0.000 0.219 577 A C 2.541 180.058 177.584 -0.112 0.000 1.176 577 A CA 2.012 53.962 52.037 -0.146 0.000 0.631 577 A CB -1.105 17.826 19.000 -0.116 0.000 0.814 577 A HN 0.567 nan 8.150 nan 0.000 0.446 578 S N -0.652 114.972 115.700 -0.126 0.000 2.368 578 S HA -0.156 4.314 4.470 0.001 0.000 0.224 578 S C 2.179 176.733 174.600 -0.077 0.000 1.029 578 S CA 1.038 59.183 58.200 -0.093 0.000 0.988 578 S CB -0.363 62.767 63.200 -0.117 0.000 0.838 578 S HN 0.572 nan 8.310 nan 0.000 0.462 579 R N 0.781 121.183 120.500 -0.164 0.000 2.127 579 R HA 0.018 4.358 4.340 0.001 0.000 0.238 579 R C 2.218 178.559 176.300 0.069 0.000 1.134 579 R CA 1.038 57.076 56.100 -0.104 0.000 0.975 579 R CB -0.960 29.210 30.300 -0.217 0.000 0.865 579 R HN 0.467 nan 8.270 nan 0.000 0.447 580 L N -0.061 121.153 121.223 -0.014 0.000 2.240 580 L HA -0.019 4.321 4.340 0.001 0.000 0.211 580 L C 2.574 179.471 176.870 0.044 0.000 1.106 580 L CA 0.756 55.603 54.840 0.012 0.000 0.793 580 L CB -0.212 41.818 42.059 -0.048 0.000 0.927 580 L HN 0.102 nan 8.230 nan 0.000 0.446 581 R N -0.952 119.575 120.500 0.045 0.000 2.066 581 R HA -0.199 4.141 4.340 0.001 0.000 0.232 581 R C 2.265 178.625 176.300 0.100 0.000 1.131 581 R CA 1.669 57.801 56.100 0.054 0.000 0.955 581 R CB -0.478 29.847 30.300 0.042 0.000 0.851 581 R HN 0.215 nan 8.270 nan 0.000 0.432 582 Y N 1.251 121.574 120.300 0.038 0.000 2.181 582 Y HA -0.255 4.296 4.550 0.001 0.000 0.288 582 Y C 2.303 178.256 175.900 0.089 0.000 1.146 582 Y CA 1.473 59.626 58.100 0.088 0.000 1.164 582 Y CB -0.298 38.260 38.460 0.164 0.000 0.982 582 Y HN 0.091 nan 8.280 nan 0.000 0.515 583 A N 0.832 123.804 122.820 0.254 0.000 1.917 583 A HA -0.264 4.057 4.320 0.001 0.000 0.219 583 A C 2.398 180.007 177.584 0.042 0.000 1.182 583 A CA 1.935 54.055 52.037 0.139 0.000 0.633 583 A CB -0.845 18.226 19.000 0.119 0.000 0.819 583 A HN 0.480 nan 8.150 nan 0.000 0.448 584 R N -0.112 120.408 120.500 0.035 0.000 2.083 584 R HA -0.153 4.187 4.340 0.001 0.000 0.237 584 R C 2.413 178.703 176.300 -0.016 0.000 1.137 584 R CA 2.472 58.584 56.100 0.020 0.000 0.951 584 R CB -1.019 29.303 30.300 0.037 0.000 0.851 584 R HN 0.689 nan 8.270 nan 0.000 0.434 585 T N -1.631 112.883 114.554 -0.066 0.000 2.867 585 T HA -0.138 4.213 4.350 0.001 0.000 0.268 585 T C 1.895 176.529 174.700 -0.109 0.000 1.057 585 T CA 1.193 63.230 62.100 -0.105 0.000 1.136 585 T CB -0.124 68.649 68.868 -0.158 0.000 0.874 585 T HN 0.048 nan 8.240 nan 0.000 0.466 586 M N 0.971 120.497 119.600 -0.125 0.000 2.200 586 M HA 0.171 4.652 4.480 0.001 0.000 0.265 586 M C 2.282 178.629 176.300 0.078 0.000 1.066 586 M CA 0.742 56.038 55.300 -0.007 0.000 1.127 586 M CB -0.564 32.013 32.600 -0.039 0.000 1.379 586 M HN 0.172 nan 8.290 nan 0.000 0.420 587 V N -0.096 119.843 119.914 0.042 0.000 2.427 587 V HA -0.246 3.875 4.120 0.001 0.000 0.248 587 V C 1.808 177.922 176.094 0.033 0.000 1.051 587 V CA 1.668 64.003 62.300 0.059 0.000 1.048 587 V CB -0.781 31.072 31.823 0.049 0.000 0.666 587 V HN 0.349 nan 8.190 nan 0.000 0.456 588 D N 0.097 120.497 120.400 0.001 0.000 2.149 588 D HA -0.209 4.431 4.640 0.001 0.000 0.198 588 D C 2.183 178.456 176.300 -0.045 0.000 0.990 588 D CA 1.523 55.507 54.000 -0.026 0.000 0.839 588 D CB -0.146 40.631 40.800 -0.039 0.000 0.948 588 D HN 0.457 nan 8.370 nan 0.000 0.460 589 K N 0.278 120.647 120.400 -0.051 0.000 2.103 589 K HA -0.038 4.282 4.320 0.001 0.000 0.204 589 K C 2.174 178.703 176.600 -0.119 0.000 1.052 589 K CA 0.508 56.722 56.287 -0.122 0.000 0.945 589 K CB -0.070 32.320 32.500 -0.183 0.000 0.722 589 K HN 0.096 nan 8.250 nan 0.000 0.443 590 L N 0.832 122.059 121.223 0.006 0.000 2.141 590 L HA -0.145 4.196 4.340 0.001 0.000 0.209 590 L C 2.293 179.143 176.870 -0.034 0.000 1.094 590 L CA 0.514 55.370 54.840 0.026 0.000 0.763 590 L CB -0.214 41.926 42.059 0.135 0.000 0.908 590 L HN 0.192 nan 8.230 nan 0.000 0.437 591 L N -0.654 120.554 121.223 -0.025 0.000 2.093 591 L HA -0.191 4.150 4.340 0.001 0.000 0.208 591 L C 2.790 179.623 176.870 -0.061 0.000 1.085 591 L CA 1.766 56.585 54.840 -0.035 0.000 0.755 591 L CB -0.242 41.803 42.059 -0.024 0.000 0.904 591 L HN 0.356 nan 8.230 nan 0.000 0.435 592 S N -2.217 113.435 115.700 -0.081 0.000 2.425 592 S HA -0.010 4.460 4.470 0.001 0.000 0.225 592 S C 1.318 175.852 174.600 -0.111 0.000 1.024 592 S CA 0.335 58.480 58.200 -0.091 0.000 0.951 592 S CB -0.509 62.632 63.200 -0.099 0.000 0.796 592 S HN 0.445 nan 8.310 nan 0.000 0.498 593 S N 0.000 115.614 115.700 -0.143 0.000 2.498 593 S HA 0.000 4.471 4.470 0.001 0.000 0.327 593 S CA 0.000 58.101 58.200 -0.166 0.000 1.107 593 S CB 0.000 63.048 63.200 -0.254 0.000 0.593 593 S HN 0.000 nan 8.310 nan 0.000 0.517