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 1m1d_1_C DATA FIRST_RESID 349 DATA SEQUENCE LDFDILTNDG THRNMKLLID LKNIFSRQLP KMPKEYIVKL VFDRHHESMV DATA SEQUENCE ILKNKQKVIG GICFRQYKPQ RFAEVAFLAV TANEQVRGYG TRLMNKFKDH DATA SEQUENCE MQKQNIEYLL TYADNFAIGY FKKQGFTKEH RMPQEKWKGY IKDYDGGTLM DATA SEQUENCE ECYIHPYVDY GR 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 349 L HA 0.000 nan 4.340 nan 0.000 0.249 349 L C 0.000 176.663 176.870 -0.346 0.000 1.165 349 L CA 0.000 54.672 54.840 -0.280 0.000 0.813 349 L CB 0.000 41.947 42.059 -0.187 0.000 0.961 350 D N 2.503 122.613 120.400 -0.482 0.000 2.497 350 D HA 0.687 5.332 4.640 0.008 0.000 0.243 350 D C -1.149 174.650 176.300 -0.835 0.000 1.039 350 D CA 0.086 53.816 54.000 -0.450 0.000 1.052 350 D CB 2.151 42.839 40.800 -0.187 0.000 1.344 350 D HN 0.183 nan 8.370 nan 0.000 0.553 351 F N 0.480 120.419 119.950 -0.018 0.000 2.561 351 F HA 0.310 4.841 4.527 0.008 0.000 0.313 351 F C -0.079 175.714 175.800 -0.012 0.000 1.126 351 F CA -0.823 57.171 58.000 -0.010 0.000 0.918 351 F CB 2.097 41.104 39.000 0.011 0.000 1.199 351 F HN -0.061 nan 8.300 nan 0.000 0.444 352 D N 2.482 122.953 120.400 0.119 0.000 2.645 352 D HA 0.522 5.167 4.640 0.008 0.000 0.228 352 D C -1.209 175.126 176.300 0.060 0.000 1.148 352 D CA -0.339 53.698 54.000 0.061 0.000 0.860 352 D CB 2.478 43.286 40.800 0.014 0.000 1.548 352 D HN 0.445 nan 8.370 nan 0.000 0.460 353 I N 2.793 123.380 120.570 0.028 0.000 2.339 353 I HA 0.306 4.481 4.170 0.008 0.000 0.290 353 I C -0.300 175.835 176.117 0.029 0.000 0.994 353 I CA -0.595 60.727 61.300 0.037 0.000 1.191 353 I CB 1.235 39.215 38.000 -0.033 0.000 1.343 353 I HN 0.166 nan 8.210 nan 0.000 0.458 354 L N 6.102 127.342 121.223 0.027 0.000 2.334 354 L HA 0.645 4.990 4.340 0.008 0.000 0.276 354 L C 0.044 176.899 176.870 -0.025 0.000 1.014 354 L CA -0.563 54.275 54.840 -0.004 0.000 0.815 354 L CB 2.032 44.077 42.059 -0.023 0.000 1.268 354 L HN 0.575 nan 8.230 nan 0.000 0.428 355 T N -2.513 112.028 114.554 -0.021 0.000 2.907 355 T HA 0.329 4.684 4.350 0.008 0.000 0.292 355 T C -0.090 174.599 174.700 -0.018 0.000 1.043 355 T CA -0.968 61.112 62.100 -0.032 0.000 1.003 355 T CB 1.479 70.338 68.868 -0.014 0.000 1.084 355 T HN 0.412 nan 8.240 nan 0.000 0.483 356 N N 2.861 121.550 118.700 -0.018 0.000 2.892 356 N HA 0.020 4.765 4.740 0.008 0.000 0.300 356 N C 0.032 175.561 175.510 0.032 0.000 1.211 356 N CA 0.112 53.180 53.050 0.030 0.000 1.158 356 N CB 0.125 38.641 38.487 0.048 0.000 1.455 356 N HN 0.717 nan 8.380 nan 0.000 0.524 357 D N -0.752 119.666 120.400 0.030 0.000 2.358 357 D HA 0.081 4.725 4.640 0.008 0.000 0.224 357 D C 1.246 177.565 176.300 0.033 0.000 1.123 357 D CA -0.339 53.677 54.000 0.026 0.000 0.833 357 D CB -0.156 40.657 40.800 0.021 0.000 0.946 357 D HN 0.352 nan 8.370 nan 0.000 0.505 358 G N 0.625 109.452 108.800 0.045 0.000 2.166 358 G HA2 -0.301 3.664 3.960 0.008 0.000 0.260 358 G HA3 -0.301 3.664 3.960 0.008 0.000 0.260 358 G C 0.498 175.426 174.900 0.047 0.000 0.986 358 G CA 0.896 46.021 45.100 0.043 0.000 0.683 358 G HN 0.781 nan 8.290 nan 0.000 0.527 359 T N -3.624 110.961 114.554 0.052 0.000 2.913 359 T HA 0.546 4.900 4.350 0.008 0.000 0.287 359 T C 1.118 175.873 174.700 0.091 0.000 1.008 359 T CA 0.488 62.629 62.100 0.069 0.000 1.067 359 T CB 1.819 70.723 68.868 0.060 0.000 0.996 359 T HN 0.453 nan 8.240 nan 0.000 0.513 360 H N 1.924 120.999 119.070 0.008 0.000 2.252 360 H HA -0.166 4.394 4.556 0.008 0.000 0.292 360 H C 2.458 177.790 175.328 0.007 0.000 1.082 360 H CA 2.528 58.579 56.048 0.005 0.000 1.229 360 H CB -0.042 29.720 29.762 -0.000 0.000 1.353 360 H HN 0.714 nan 8.280 nan 0.000 0.488 361 R N 0.074 120.574 120.500 0.001 0.000 2.070 361 R HA -0.151 4.193 4.340 0.008 0.000 0.233 361 R C 2.285 178.543 176.300 -0.070 0.000 1.137 361 R CA 1.907 57.959 56.100 -0.080 0.000 0.945 361 R CB -0.358 29.952 30.300 0.017 0.000 0.845 361 R HN 0.558 nan 8.270 nan 0.000 0.430 362 N N -0.408 118.282 118.700 -0.017 0.000 2.043 362 N HA -0.189 4.555 4.740 0.008 0.000 0.193 362 N C 1.823 177.335 175.510 0.003 0.000 1.037 362 N CA 1.702 54.747 53.050 -0.008 0.000 0.851 362 N CB -0.112 38.382 38.487 0.011 0.000 1.027 362 N HN 0.192 nan 8.380 nan 0.000 0.422 363 M N 1.416 121.035 119.600 0.031 0.000 2.149 363 M HA -0.130 4.355 4.480 0.008 0.000 0.261 363 M C 2.058 178.396 176.300 0.064 0.000 1.064 363 M CA 1.307 56.670 55.300 0.104 0.000 1.102 363 M CB -1.083 31.571 32.600 0.091 0.000 1.369 363 M HN 0.140 nan 8.290 nan 0.000 0.408 364 K N 0.751 121.120 120.400 -0.052 0.000 2.026 364 K HA -0.132 4.193 4.320 0.008 0.000 0.208 364 K C 2.003 178.569 176.600 -0.057 0.000 1.048 364 K CA 1.246 57.479 56.287 -0.090 0.000 0.929 364 K CB -0.156 32.213 32.500 -0.218 0.000 0.713 364 K HN 0.287 nan 8.250 nan 0.000 0.439 365 L N 1.049 122.231 121.223 -0.068 0.000 2.083 365 L HA -0.169 4.175 4.340 0.008 0.000 0.209 365 L C 2.451 179.274 176.870 -0.079 0.000 1.083 365 L CA 0.807 55.601 54.840 -0.077 0.000 0.752 365 L CB -0.337 41.675 42.059 -0.078 0.000 0.899 365 L HN 0.233 nan 8.230 nan 0.000 0.433 366 L N -0.441 120.753 121.223 -0.048 0.000 2.046 366 L HA -0.234 4.110 4.340 0.008 0.000 0.208 366 L C 2.472 179.326 176.870 -0.026 0.000 1.077 366 L CA 1.345 56.120 54.840 -0.110 0.000 0.747 366 L CB -0.341 41.609 42.059 -0.182 0.000 0.896 366 L HN 0.214 nan 8.230 nan 0.000 0.432 367 I N -0.336 120.329 120.570 0.158 0.000 2.179 367 I HA -0.299 3.875 4.170 0.008 0.000 0.242 367 I C 2.098 178.222 176.117 0.012 0.000 1.088 367 I CA 1.186 62.596 61.300 0.183 0.000 1.357 367 I CB -0.435 37.633 38.000 0.112 0.000 1.051 367 I HN 0.267 nan 8.210 nan 0.000 0.409 368 D N 0.851 121.223 120.400 -0.047 0.000 2.104 368 D HA -0.192 4.453 4.640 0.008 0.000 0.194 368 D C 2.206 178.404 176.300 -0.170 0.000 0.994 368 D CA 1.111 55.054 54.000 -0.096 0.000 0.830 368 D CB -0.329 40.410 40.800 -0.101 0.000 0.959 368 D HN 0.245 nan 8.370 nan 0.000 0.452 369 L N 0.735 121.815 121.223 -0.237 0.000 2.046 369 L HA -0.167 4.178 4.340 0.008 0.000 0.208 369 L C 2.286 178.801 176.870 -0.591 0.000 1.077 369 L CA 1.342 55.904 54.840 -0.463 0.000 0.747 369 L CB -0.225 41.543 42.059 -0.484 0.000 0.896 369 L HN 0.003 nan 8.230 nan 0.000 0.432 370 K N 0.345 120.563 120.400 -0.304 0.000 2.103 370 K HA -0.217 4.107 4.320 0.008 0.000 0.207 370 K C 1.630 178.185 176.600 -0.074 0.000 1.048 370 K CA 1.506 57.727 56.287 -0.111 0.000 0.930 370 K CB -0.228 32.318 32.500 0.076 0.000 0.716 370 K HN 0.409 nan 8.250 nan 0.000 0.444 371 N N 1.037 119.685 118.700 -0.088 0.000 2.188 371 N HA -0.076 4.669 4.740 0.008 0.000 0.184 371 N C 2.004 177.470 175.510 -0.074 0.000 1.018 371 N CA 0.957 53.971 53.050 -0.060 0.000 0.858 371 N CB -0.151 38.305 38.487 -0.053 0.000 0.989 371 N HN 0.266 nan 8.380 nan 0.000 0.426 372 I N 0.011 120.496 120.570 -0.143 0.000 2.202 372 I HA -0.223 3.952 4.170 0.008 0.000 0.242 372 I C 1.877 177.985 176.117 -0.016 0.000 1.091 372 I CA 0.865 62.095 61.300 -0.117 0.000 1.368 372 I CB -0.309 37.574 38.000 -0.196 0.000 1.058 372 I HN 0.024 nan 8.210 nan 0.000 0.410 373 F N 0.204 120.089 119.950 -0.109 0.000 2.065 373 F HA -0.346 4.186 4.527 0.008 0.000 0.298 373 F C 3.020 178.720 175.800 -0.167 0.000 1.112 373 F CA 1.388 59.288 58.000 -0.167 0.000 1.212 373 F CB -0.486 38.318 39.000 -0.327 0.000 0.975 373 F HN 0.056 nan 8.300 nan 0.000 0.476 374 S N 0.144 115.875 115.700 0.052 0.000 2.365 374 S HA -0.224 4.250 4.470 0.008 0.000 0.225 374 S C 2.027 176.626 174.600 -0.002 0.000 1.039 374 S CA 1.476 59.673 58.200 -0.005 0.000 1.033 374 S CB -0.257 62.937 63.200 -0.009 0.000 0.887 374 S HN 0.270 nan 8.310 nan 0.000 0.447 375 R N 0.054 120.554 120.500 -0.001 0.000 2.081 375 R HA 0.003 4.348 4.340 0.008 0.000 0.235 375 R C 2.546 178.842 176.300 -0.008 0.000 1.131 375 R CA 1.381 57.475 56.100 -0.009 0.000 0.960 375 R CB -0.270 30.020 30.300 -0.016 0.000 0.856 375 R HN 0.433 nan 8.270 nan 0.000 0.436 376 Q N 0.180 119.988 119.800 0.013 0.000 2.311 376 Q HA 0.049 4.393 4.340 0.008 0.000 0.203 376 Q C 0.466 176.465 176.000 -0.001 0.000 0.954 376 Q CA 0.836 56.645 55.803 0.009 0.000 0.885 376 Q CB 0.400 29.163 28.738 0.042 0.000 0.963 376 Q HN 0.325 nan 8.270 nan 0.000 0.471 377 L N 2.692 123.918 121.223 0.005 0.000 2.581 377 L HA 0.212 4.557 4.340 0.008 0.000 0.241 377 L C -1.506 175.361 176.870 -0.006 0.000 1.265 377 L CA -1.187 53.654 54.840 0.002 0.000 0.954 377 L CB 1.159 43.224 42.059 0.010 0.000 1.269 377 L HN -0.089 nan 8.230 nan 0.000 0.475 378 P HA -0.194 nan 4.420 nan 0.000 0.218 378 P C 0.931 178.228 177.300 -0.005 0.000 1.148 378 P CA 1.360 64.447 63.100 -0.021 0.000 0.822 378 P CB 0.376 32.049 31.700 -0.044 0.000 0.784 379 K N -1.371 119.032 120.400 0.004 0.000 2.365 379 K HA 0.078 4.402 4.320 0.008 0.000 0.197 379 K C 1.150 177.770 176.600 0.033 0.000 1.042 379 K CA 0.173 56.473 56.287 0.021 0.000 0.987 379 K CB -0.202 32.321 32.500 0.038 0.000 0.779 379 K HN 0.163 nan 8.250 nan 0.000 0.484 380 M N 2.292 121.921 119.600 0.049 0.000 2.105 380 M HA 0.160 4.645 4.480 0.008 0.000 0.350 380 M C -2.519 173.827 176.300 0.076 0.000 1.308 380 M CA -2.341 53.013 55.300 0.090 0.000 1.108 380 M CB 0.943 33.621 32.600 0.130 0.000 1.622 380 M HN -0.264 nan 8.290 nan 0.000 0.468 381 P HA 0.032 nan 4.420 nan 0.000 0.267 381 P C -0.155 177.206 177.300 0.102 0.000 1.209 381 P CA 0.104 63.253 63.100 0.082 0.000 0.763 381 P CB 0.562 32.311 31.700 0.081 0.000 0.816 382 K N 2.589 123.021 120.400 0.053 0.000 2.160 382 K HA -0.247 4.078 4.320 0.008 0.000 0.206 382 K C 1.201 177.837 176.600 0.059 0.000 1.047 382 K CA 1.661 57.968 56.287 0.035 0.000 0.930 382 K CB 0.077 32.589 32.500 0.020 0.000 0.720 382 K HN 0.357 nan 8.250 nan 0.000 0.450 383 E N -0.650 119.598 120.200 0.081 0.000 2.077 383 E HA -0.202 4.152 4.350 0.008 0.000 0.193 383 E C 1.593 178.276 176.600 0.139 0.000 0.989 383 E CA 1.271 57.725 56.400 0.090 0.000 0.800 383 E CB -0.314 29.435 29.700 0.083 0.000 0.746 383 E HN 0.404 nan 8.360 nan 0.000 0.452 384 Y N 0.686 121.015 120.300 0.049 0.000 2.200 384 Y HA -0.094 4.460 4.550 0.007 0.000 0.290 384 Y C 1.813 177.790 175.900 0.129 0.000 1.137 384 Y CA 1.208 59.358 58.100 0.084 0.000 1.163 384 Y CB -0.170 38.344 38.460 0.090 0.000 0.988 384 Y HN -0.029 nan 8.280 nan 0.000 0.518 385 I N -0.944 119.631 120.570 0.007 0.000 2.208 385 I HA -0.328 3.846 4.170 0.008 0.000 0.245 385 I C 2.241 178.332 176.117 -0.043 0.000 1.097 385 I CA 1.391 62.572 61.300 -0.199 0.000 1.363 385 I CB -0.568 37.231 38.000 -0.335 0.000 1.051 385 I HN 0.092 nan 8.210 nan 0.000 0.413 386 V N 1.018 120.966 119.914 0.057 0.000 2.407 386 V HA -0.320 3.804 4.120 0.008 0.000 0.248 386 V C 2.533 178.740 176.094 0.187 0.000 1.055 386 V CA 2.028 64.459 62.300 0.218 0.000 1.049 386 V CB -0.708 31.210 31.823 0.159 0.000 0.662 386 V HN 0.441 nan 8.190 nan 0.000 0.455 387 K N -0.038 120.385 120.400 0.039 0.000 2.032 387 K HA -0.174 4.150 4.320 0.008 0.000 0.209 387 K C 2.083 178.612 176.600 -0.118 0.000 1.048 387 K CA 1.711 57.989 56.287 -0.015 0.000 0.927 387 K CB -0.165 32.318 32.500 -0.028 0.000 0.712 387 K HN 0.410 nan 8.250 nan 0.000 0.441 388 L N 0.338 121.405 121.223 -0.260 0.000 2.049 388 L HA -0.118 4.226 4.340 0.008 0.000 0.203 388 L C 2.464 179.102 176.870 -0.388 0.000 1.074 388 L CA 0.681 55.218 54.840 -0.505 0.000 0.749 388 L CB -0.564 41.140 42.059 -0.591 0.000 0.907 388 L HN 0.018 nan 8.230 nan 0.000 0.439 389 V N -0.226 119.616 119.914 -0.120 0.000 2.380 389 V HA -0.292 3.833 4.120 0.008 0.000 0.251 389 V C 1.958 177.783 176.094 -0.448 0.000 1.063 389 V CA 1.985 64.160 62.300 -0.208 0.000 1.055 389 V CB -0.600 31.075 31.823 -0.247 0.000 0.657 389 V HN 0.277 nan 8.190 nan 0.000 0.455 390 F N -0.284 119.641 119.950 -0.041 0.000 2.765 390 F HA 0.213 4.745 4.527 0.007 0.000 0.302 390 F C 0.957 176.720 175.800 -0.061 0.000 1.111 390 F CA -0.392 57.582 58.000 -0.043 0.000 1.359 390 F CB -0.085 38.892 39.000 -0.038 0.000 1.097 390 F HN 0.170 nan 8.300 nan 0.000 0.577 391 D N 0.799 121.192 120.400 -0.013 0.000 2.390 391 D HA 0.035 4.679 4.640 0.008 0.000 0.249 391 D C 1.691 177.974 176.300 -0.028 0.000 1.144 391 D CA -0.275 53.708 54.000 -0.028 0.000 0.880 391 D CB 0.854 41.609 40.800 -0.075 0.000 1.182 391 D HN 0.265 nan 8.370 nan 0.000 0.451 392 R N 3.145 123.574 120.500 -0.118 0.000 2.159 392 R HA -0.197 4.147 4.340 0.008 0.000 0.237 392 R C 0.819 177.019 176.300 -0.167 0.000 1.131 392 R CA 1.218 57.214 56.100 -0.174 0.000 0.982 392 R CB -0.439 29.709 30.300 -0.254 0.000 0.868 392 R HN 0.569 nan 8.270 nan 0.000 0.453 393 H N -0.387 118.706 119.070 0.038 0.000 2.548 393 H HA 0.135 4.696 4.556 0.007 0.000 0.268 393 H C -0.045 175.183 175.328 -0.166 0.000 0.975 393 H CA 0.336 56.349 56.048 -0.059 0.000 1.195 393 H CB -0.139 29.583 29.762 -0.067 0.000 1.397 393 H HN 0.316 nan 8.280 nan 0.000 0.572 394 H N 0.568 119.573 119.070 -0.109 0.000 2.472 394 H HA 0.353 4.914 4.556 0.007 0.000 0.335 394 H C 0.209 175.341 175.328 -0.328 0.000 1.136 394 H CA -0.267 55.641 56.048 -0.233 0.000 1.264 394 H CB 1.387 31.040 29.762 -0.182 0.000 1.486 394 H HN 0.191 nan 8.280 nan 0.000 0.517 395 E N 0.526 120.410 120.200 -0.527 0.000 2.359 395 E HA 0.646 5.000 4.350 0.008 0.000 0.266 395 E C -0.852 175.430 176.600 -0.531 0.000 0.920 395 E CA -1.086 54.977 56.400 -0.563 0.000 0.788 395 E CB 2.240 31.523 29.700 -0.694 0.000 1.279 395 E HN 0.402 nan 8.360 nan 0.000 0.438 396 S N 1.282 116.914 115.700 -0.112 0.000 2.571 396 S HA 0.352 4.827 4.470 0.008 0.000 0.284 396 S C -1.000 173.751 174.600 0.251 0.000 1.128 396 S CA -0.674 57.618 58.200 0.153 0.000 0.970 396 S CB 1.188 64.437 63.200 0.080 0.000 1.039 396 S HN 0.488 nan 8.310 nan 0.000 0.485 397 M N 5.073 124.893 119.600 0.367 0.000 2.113 397 M HA 0.527 5.012 4.480 0.008 0.000 0.352 397 M C -0.780 175.624 176.300 0.174 0.000 1.170 397 M CA -0.642 54.809 55.300 0.252 0.000 1.053 397 M CB 0.388 33.140 32.600 0.252 0.000 1.601 397 M HN 0.545 nan 8.290 nan 0.000 0.459 398 V N 3.825 123.803 119.914 0.106 0.000 2.630 398 V HA 0.586 4.711 4.120 0.008 0.000 0.305 398 V C -0.290 175.800 176.094 -0.007 0.000 1.046 398 V CA -0.827 61.489 62.300 0.027 0.000 0.934 398 V CB 1.534 33.326 31.823 -0.051 0.000 1.003 398 V HN 0.812 nan 8.190 nan 0.000 0.451 399 I N 4.276 124.793 120.570 -0.088 0.000 2.297 399 I HA 0.397 4.571 4.170 0.008 0.000 0.291 399 I C -0.445 175.481 176.117 -0.318 0.000 1.033 399 I CA -0.110 61.011 61.300 -0.299 0.000 1.253 399 I CB 0.942 38.806 38.000 -0.226 0.000 1.396 399 I HN 0.439 nan 8.210 nan 0.000 0.476 400 L N 7.005 128.003 121.223 -0.375 0.000 2.317 400 L HA 0.490 4.835 4.340 0.008 0.000 0.281 400 L C 0.005 176.707 176.870 -0.280 0.000 1.024 400 L CA -0.720 53.960 54.840 -0.267 0.000 0.810 400 L CB 1.749 43.693 42.059 -0.191 0.000 1.240 400 L HN 0.505 nan 8.230 nan 0.000 0.427 401 K N 2.779 123.049 120.400 -0.217 0.000 2.159 401 K HA 0.253 4.578 4.320 0.008 0.000 0.266 401 K C -0.094 176.430 176.600 -0.127 0.000 0.975 401 K CA -0.566 55.610 56.287 -0.184 0.000 0.865 401 K CB 0.865 33.268 32.500 -0.162 0.000 1.087 401 K HN 0.557 nan 8.250 nan 0.000 0.446 402 N N 3.196 121.833 118.700 -0.105 0.000 2.710 402 N HA -0.214 4.531 4.740 0.008 0.000 0.249 402 N C -1.001 174.467 175.510 -0.070 0.000 1.059 402 N CA 1.276 54.283 53.050 -0.073 0.000 0.720 402 N CB -0.816 37.637 38.487 -0.057 0.000 0.983 402 N HN 0.793 nan 8.380 nan 0.000 0.544 403 K N -1.848 118.500 120.400 -0.088 0.000 3.016 403 K HA -0.319 4.006 4.320 0.008 0.000 0.262 403 K C 1.098 177.657 176.600 -0.068 0.000 1.043 403 K CA 1.707 57.948 56.287 -0.077 0.000 0.761 403 K CB -1.376 31.093 32.500 -0.051 0.000 1.230 403 K HN 0.838 nan 8.250 nan 0.000 0.485 404 Q N -1.309 118.444 119.800 -0.078 0.000 1.925 404 Q HA 0.116 4.461 4.340 0.008 0.000 0.211 404 Q C -0.019 175.933 176.000 -0.080 0.000 0.698 404 Q CA -0.528 55.235 55.803 -0.068 0.000 0.840 404 Q CB 0.457 29.165 28.738 -0.050 0.000 1.218 404 Q HN 0.195 nan 8.270 nan 0.000 0.432 405 K N 2.146 122.489 120.400 -0.095 0.000 2.293 405 K HA 0.435 4.759 4.320 0.008 0.000 0.267 405 K C -0.917 175.607 176.600 -0.128 0.000 1.010 405 K CA -0.484 55.743 56.287 -0.101 0.000 0.875 405 K CB 1.769 34.214 32.500 -0.092 0.000 1.106 405 K HN -0.021 nan 8.250 nan 0.000 0.450 406 V N 7.407 127.247 119.914 -0.125 0.000 2.446 406 V HA 0.031 4.156 4.120 0.008 0.000 0.276 406 V C 1.068 177.074 176.094 -0.145 0.000 1.030 406 V CA 0.152 62.365 62.300 -0.145 0.000 1.033 406 V CB 0.231 31.964 31.823 -0.151 0.000 0.993 406 V HN 0.784 nan 8.190 nan 0.000 0.477 407 I N 1.975 122.447 120.570 -0.163 0.000 4.081 407 I HA 0.763 4.937 4.170 0.008 0.000 0.333 407 I C 0.628 176.679 176.117 -0.111 0.000 1.413 407 I CA 0.038 61.254 61.300 -0.139 0.000 1.110 407 I CB 0.519 38.413 38.000 -0.178 0.000 1.082 407 I HN 0.644 nan 8.210 nan 0.000 0.402 408 G N -0.217 108.509 108.800 -0.122 0.000 2.316 408 G HA2 0.522 4.486 3.960 0.008 0.000 0.296 408 G HA3 0.522 4.486 3.960 0.008 0.000 0.296 408 G C -1.071 173.794 174.900 -0.060 0.000 1.399 408 G CA -0.144 44.913 45.100 -0.071 0.000 0.833 408 G HN 0.553 nan 8.290 nan 0.000 0.565 409 G N -1.415 107.401 108.800 0.027 0.000 2.349 409 G HA2 0.641 4.606 3.960 0.008 0.000 0.294 409 G HA3 0.641 4.606 3.960 0.008 0.000 0.294 409 G C -1.962 173.126 174.900 0.314 0.000 1.380 409 G CA -0.035 45.128 45.100 0.105 0.000 0.811 409 G HN 1.521 nan 8.290 nan 0.000 0.519 410 I N 0.065 120.827 120.570 0.321 0.000 2.548 410 I HA 0.516 4.690 4.170 0.008 0.000 0.287 410 I C -0.743 175.612 176.117 0.396 0.000 1.103 410 I CA -0.750 60.724 61.300 0.290 0.000 1.049 410 I CB 1.241 39.201 38.000 -0.066 0.000 1.232 410 I HN 0.765 nan 8.210 nan 0.000 0.429 411 C N 8.697 128.247 119.300 0.416 0.000 2.330 411 C HA 0.784 5.248 4.460 0.008 0.000 0.344 411 C C -0.411 174.729 174.990 0.249 0.000 1.273 411 C CA -0.321 58.897 59.018 0.333 0.000 1.879 411 C CB -0.519 27.446 27.740 0.375 0.000 2.376 411 C HN 0.670 nan 8.230 nan 0.000 0.534 412 F N 3.463 123.434 119.950 0.035 0.000 2.685 412 F HA 0.733 5.265 4.527 0.008 0.000 0.315 412 F C -0.794 174.934 175.800 -0.119 0.000 1.126 412 F CA -1.235 56.763 58.000 -0.004 0.000 0.950 412 F CB 1.215 40.241 39.000 0.043 0.000 1.360 412 F HN 0.604 nan 8.300 nan 0.000 0.469 413 R N 2.004 122.406 120.500 -0.162 0.000 2.502 413 R HA 0.348 4.692 4.340 0.008 0.000 0.300 413 R C -1.504 174.624 176.300 -0.288 0.000 0.984 413 R CA -0.557 55.240 56.100 -0.505 0.000 0.882 413 R CB 2.012 31.778 30.300 -0.890 0.000 1.180 413 R HN 0.972 nan 8.270 nan 0.000 0.444 414 Q N 3.047 122.652 119.800 -0.324 0.000 2.261 414 Q HA 0.192 4.537 4.340 0.008 0.000 0.252 414 Q C -1.435 174.171 176.000 -0.658 0.000 0.915 414 Q CA -0.319 55.321 55.803 -0.273 0.000 0.915 414 Q CB 0.940 29.634 28.738 -0.073 0.000 1.204 414 Q HN 0.631 nan 8.270 nan 0.000 0.421 415 Y N 3.028 123.041 120.300 -0.478 0.000 2.748 415 Y HA 0.211 4.765 4.550 0.006 0.000 0.359 415 Y C 0.578 176.213 175.900 -0.441 0.000 1.030 415 Y CA -0.581 57.153 58.100 -0.610 0.000 1.169 415 Y CB 0.823 38.552 38.460 -1.219 0.000 1.127 415 Y HN 0.651 nan 8.280 nan 0.000 0.644 416 K N 0.691 120.983 120.400 -0.181 0.000 2.059 416 K HA -0.190 4.135 4.320 0.008 0.000 0.212 416 K C -0.826 175.729 176.600 -0.075 0.000 1.050 416 K CA 2.024 58.244 56.287 -0.113 0.000 0.927 416 K CB -0.996 31.449 32.500 -0.091 0.000 0.714 416 K HN 0.404 nan 8.250 nan 0.000 0.447 417 P HA -0.164 nan 4.420 nan 0.000 0.215 417 P C 0.858 178.145 177.300 -0.023 0.000 1.153 417 P CA 1.365 64.444 63.100 -0.035 0.000 0.853 417 P CB 0.098 31.782 31.700 -0.026 0.000 0.788 418 Q N -1.566 118.201 119.800 -0.055 0.000 2.435 418 Q HA 0.107 4.452 4.340 0.008 0.000 0.207 418 Q C 0.334 176.424 176.000 0.150 0.000 0.956 418 Q CA 0.298 56.125 55.803 0.041 0.000 0.917 418 Q CB -0.401 28.367 28.738 0.050 0.000 0.997 418 Q HN 0.112 nan 8.270 nan 0.000 0.497 419 R N -0.703 119.830 120.500 0.055 0.000 3.656 419 R HA -0.179 4.166 4.340 0.008 0.000 0.297 419 R C -1.010 175.416 176.300 0.210 0.000 1.166 419 R CA 0.764 56.915 56.100 0.086 0.000 0.799 419 R CB -2.451 27.910 30.300 0.102 0.000 1.285 419 R HN 0.363 nan 8.270 nan 0.000 0.477 420 F N -2.498 117.486 119.950 0.057 0.000 2.643 420 F HA 0.878 5.409 4.527 0.007 0.000 0.314 420 F C -1.006 174.893 175.800 0.166 0.000 1.096 420 F CA -0.815 57.246 58.000 0.102 0.000 0.953 420 F CB 1.544 40.592 39.000 0.079 0.000 1.345 420 F HN -0.075 nan 8.300 nan 0.000 0.468 421 A N 1.320 124.330 122.820 0.317 0.000 2.449 421 A HA 0.602 4.926 4.320 0.008 0.000 0.302 421 A C -1.540 176.324 177.584 0.468 0.000 1.048 421 A CA -0.689 51.510 52.037 0.270 0.000 0.708 421 A CB 1.637 20.806 19.000 0.281 0.000 1.274 421 A HN 0.936 nan 8.150 nan 0.000 0.410 422 E N 1.589 122.047 120.200 0.429 0.000 2.175 422 E HA 0.504 4.859 4.350 0.008 0.000 0.278 422 E C -1.299 175.476 176.600 0.291 0.000 0.969 422 E CA -0.472 56.157 56.400 0.382 0.000 0.796 422 E CB 1.359 31.299 29.700 0.400 0.000 1.104 422 E HN 0.379 nan 8.360 nan 0.000 0.395 423 V N 4.972 125.022 119.914 0.226 0.000 2.368 423 V HA 0.163 4.287 4.120 0.008 0.000 0.266 423 V C 0.898 176.990 176.094 -0.004 0.000 1.045 423 V CA 0.352 62.732 62.300 0.133 0.000 0.899 423 V CB 0.588 32.491 31.823 0.132 0.000 1.006 423 V HN 0.901 nan 8.190 nan 0.000 0.470 424 A N 5.645 128.395 122.820 -0.117 0.000 1.861 424 A HA 0.345 4.670 4.320 0.008 0.000 0.212 424 A C 0.533 177.611 177.584 -0.843 0.000 1.199 424 A CA 1.014 52.732 52.037 -0.531 0.000 0.613 424 A CB 0.112 18.692 19.000 -0.701 0.000 0.846 424 A HN 0.599 nan 8.150 nan 0.000 0.446 425 F N -2.332 117.496 119.950 -0.202 0.000 2.613 425 F HA 0.655 5.187 4.527 0.008 0.000 0.310 425 F C -0.817 174.788 175.800 -0.325 0.000 1.085 425 F CA -1.091 56.611 58.000 -0.496 0.000 0.945 425 F CB 2.179 40.325 39.000 -1.424 0.000 1.298 425 F HN 0.084 nan 8.300 nan 0.000 0.455 426 L N 2.297 123.542 121.223 0.036 0.000 2.493 426 L HA 0.955 5.300 4.340 0.008 0.000 0.265 426 L C -1.509 175.487 176.870 0.211 0.000 0.954 426 L CA -0.389 54.560 54.840 0.182 0.000 0.844 426 L CB 1.737 43.876 42.059 0.133 0.000 1.302 426 L HN 0.880 nan 8.230 nan 0.000 0.405 427 A N 3.507 126.511 122.820 0.307 0.000 2.590 427 A HA 0.778 5.103 4.320 0.008 0.000 0.294 427 A C -2.086 175.565 177.584 0.112 0.000 1.046 427 A CA -0.468 51.684 52.037 0.192 0.000 0.684 427 A CB 1.493 20.683 19.000 0.316 0.000 1.279 427 A HN 0.698 nan 8.150 nan 0.000 0.415 428 V N 0.873 120.810 119.914 0.040 0.000 2.656 428 V HA 0.607 4.732 4.120 0.008 0.000 0.307 428 V C 0.721 176.825 176.094 0.017 0.000 1.051 428 V CA -0.326 61.995 62.300 0.035 0.000 0.893 428 V CB 1.912 33.771 31.823 0.060 0.000 0.999 428 V HN 1.120 nan 8.190 nan 0.000 0.426 429 T N 3.445 118.000 114.554 0.002 0.000 2.946 429 T HA 0.236 4.591 4.350 0.008 0.000 0.311 429 T C 1.470 176.175 174.700 0.008 0.000 1.063 429 T CA 0.556 62.651 62.100 -0.009 0.000 1.139 429 T CB 0.992 69.843 68.868 -0.029 0.000 0.994 429 T HN 1.011 nan 8.240 nan 0.000 0.547 430 A N 5.118 127.935 122.820 -0.004 0.000 1.896 430 A HA -0.185 4.139 4.320 0.008 0.000 0.220 430 A C 2.000 179.588 177.584 0.007 0.000 1.206 430 A CA 2.124 54.159 52.037 -0.003 0.000 0.647 430 A CB -0.794 18.199 19.000 -0.011 0.000 0.828 430 A HN 0.871 nan 8.150 nan 0.000 0.455 431 N N 0.133 118.839 118.700 0.010 0.000 2.567 431 N HA 0.011 4.756 4.740 0.008 0.000 0.195 431 N C 0.409 175.948 175.510 0.049 0.000 1.242 431 N CA 0.609 53.671 53.050 0.019 0.000 0.884 431 N CB 0.199 38.693 38.487 0.012 0.000 1.007 431 N HN 0.549 nan 8.380 nan 0.000 0.450 432 E N -0.541 119.703 120.200 0.073 0.000 2.715 432 E HA 0.109 4.464 4.350 0.008 0.000 0.224 432 E C -0.105 176.577 176.600 0.136 0.000 0.962 432 E CA -0.044 56.458 56.400 0.169 0.000 1.145 432 E CB 0.578 30.420 29.700 0.236 0.000 1.083 432 E HN 0.425 nan 8.360 nan 0.000 0.506 433 Q N 0.330 120.159 119.800 0.048 0.000 2.382 433 Q HA 0.220 4.564 4.340 0.008 0.000 0.229 433 Q C 0.508 176.481 176.000 -0.046 0.000 1.006 433 Q CA -0.114 55.690 55.803 0.002 0.000 0.916 433 Q CB 1.409 30.139 28.738 -0.014 0.000 1.235 433 Q HN -0.147 nan 8.270 nan 0.000 0.512 434 V N 1.037 120.917 119.914 -0.058 0.000 5.767 434 V HA -0.303 3.821 4.120 0.008 0.000 0.311 434 V C 0.337 176.356 176.094 -0.126 0.000 0.532 434 V CA 1.575 63.837 62.300 -0.063 0.000 0.659 434 V CB -1.968 29.835 31.823 -0.035 0.000 0.353 434 V HN 0.909 nan 8.190 nan 0.000 1.082 435 R N -0.579 119.775 120.500 -0.244 0.000 2.538 435 R HA 0.463 4.808 4.340 0.008 0.000 0.372 435 R C 1.469 177.496 176.300 -0.455 0.000 0.950 435 R CA 0.385 56.238 56.100 -0.412 0.000 1.168 435 R CB 1.403 31.287 30.300 -0.693 0.000 1.542 435 R HN 1.027 nan 8.270 nan 0.000 0.536 436 G N 0.752 109.414 108.800 -0.231 0.000 2.176 436 G HA2 -0.362 3.603 3.960 0.008 0.000 0.253 436 G HA3 -0.362 3.603 3.960 0.008 0.000 0.253 436 G C 0.622 175.571 174.900 0.081 0.000 0.979 436 G CA 0.303 45.365 45.100 -0.063 0.000 0.641 436 G HN 0.419 nan 8.290 nan 0.000 0.530 437 Y N 0.385 120.746 120.300 0.102 0.000 2.133 437 Y HA 0.027 4.582 4.550 0.008 0.000 0.287 437 Y C 3.127 179.122 175.900 0.158 0.000 1.134 437 Y CA 0.868 59.050 58.100 0.136 0.000 1.133 437 Y CB -0.426 38.084 38.460 0.083 0.000 0.987 437 Y HN 0.291 nan 8.280 nan 0.000 0.502 438 G N -0.112 108.847 108.800 0.265 0.000 2.476 438 G HA2 -0.293 3.671 3.960 0.008 0.000 0.218 438 G HA3 -0.293 3.671 3.960 0.008 0.000 0.218 438 G C 1.630 176.689 174.900 0.266 0.000 1.164 438 G CA 1.829 47.045 45.100 0.193 0.000 0.768 438 G HN 0.315 nan 8.290 nan 0.000 0.560 439 T N 0.436 115.152 114.554 0.270 0.000 2.821 439 T HA -0.051 4.304 4.350 0.008 0.000 0.267 439 T C 2.478 177.270 174.700 0.153 0.000 1.046 439 T CA 1.143 63.371 62.100 0.213 0.000 1.139 439 T CB -0.118 68.842 68.868 0.153 0.000 0.871 439 T HN 0.283 nan 8.240 nan 0.000 0.454 440 R N 0.311 120.918 120.500 0.178 0.000 2.092 440 R HA 0.063 4.408 4.340 0.008 0.000 0.231 440 R C 2.381 178.664 176.300 -0.028 0.000 1.119 440 R CA 0.763 56.931 56.100 0.114 0.000 0.970 440 R CB -0.499 29.964 30.300 0.272 0.000 0.864 440 R HN 0.242 nan 8.270 nan 0.000 0.440 441 L N 0.563 121.877 121.223 0.153 0.000 2.017 441 L HA -0.125 4.219 4.340 0.008 0.000 0.208 441 L C 2.238 179.151 176.870 0.071 0.000 1.073 441 L CA 1.731 56.651 54.840 0.132 0.000 0.745 441 L CB -0.412 41.816 42.059 0.283 0.000 0.894 441 L HN 0.085 nan 8.230 nan 0.000 0.432 442 M N 0.017 119.697 119.600 0.133 0.000 2.159 442 M HA -0.182 4.303 4.480 0.008 0.000 0.263 442 M C 1.909 178.264 176.300 0.093 0.000 1.063 442 M CA 1.639 57.044 55.300 0.175 0.000 1.110 442 M CB -0.748 31.976 32.600 0.207 0.000 1.374 442 M HN 0.348 nan 8.290 nan 0.000 0.411 443 N N -0.005 118.709 118.700 0.022 0.000 2.188 443 N HA -0.141 4.604 4.740 0.008 0.000 0.184 443 N C 1.700 177.148 175.510 -0.103 0.000 1.018 443 N CA 1.119 54.154 53.050 -0.025 0.000 0.858 443 N CB -0.318 38.186 38.487 0.028 0.000 0.989 443 N HN 0.278 nan 8.380 nan 0.000 0.426 444 K N 0.556 120.846 120.400 -0.183 0.000 2.097 444 K HA 0.016 4.340 4.320 0.008 0.000 0.205 444 K C 1.838 178.374 176.600 -0.106 0.000 1.050 444 K CA 0.660 56.798 56.287 -0.248 0.000 0.938 444 K CB -0.564 31.560 32.500 -0.627 0.000 0.718 444 K HN 0.157 nan 8.250 nan 0.000 0.442 445 F N 1.112 120.942 119.950 -0.200 0.000 2.171 445 F HA -0.189 4.342 4.527 0.007 0.000 0.300 445 F C 1.592 177.247 175.800 -0.242 0.000 1.090 445 F CA 1.479 59.360 58.000 -0.198 0.000 1.293 445 F CB 0.105 38.992 39.000 -0.188 0.000 1.013 445 F HN -0.068 nan 8.300 nan 0.000 0.486 446 K N 0.081 120.202 120.400 -0.465 0.000 2.097 446 K HA -0.230 4.095 4.320 0.008 0.000 0.206 446 K C 2.020 178.215 176.600 -0.674 0.000 1.049 446 K CA 1.575 57.377 56.287 -0.809 0.000 0.933 446 K CB -0.509 31.272 32.500 -1.198 0.000 0.717 446 K HN 0.421 nan 8.250 nan 0.000 0.442 447 D N 0.621 120.801 120.400 -0.366 0.000 2.097 447 D HA -0.228 4.417 4.640 0.008 0.000 0.195 447 D C 1.870 178.094 176.300 -0.126 0.000 0.989 447 D CA 1.217 55.152 54.000 -0.108 0.000 0.827 447 D CB 0.022 40.816 40.800 -0.010 0.000 0.966 447 D HN 0.343 nan 8.370 nan 0.000 0.456 448 H N -0.190 118.731 119.070 -0.248 0.000 2.321 448 H HA -0.103 4.457 4.556 0.008 0.000 0.300 448 H C 2.245 177.397 175.328 -0.293 0.000 1.087 448 H CA 1.100 57.021 56.048 -0.211 0.000 1.319 448 H CB 0.119 29.780 29.762 -0.169 0.000 1.379 448 H HN 0.133 nan 8.280 nan 0.000 0.501 449 M N 0.741 120.005 119.600 -0.561 0.000 2.202 449 M HA -0.199 4.285 4.480 0.008 0.000 0.262 449 M C 2.363 178.412 176.300 -0.419 0.000 1.063 449 M CA 1.306 56.248 55.300 -0.597 0.000 1.097 449 M CB -1.085 31.036 32.600 -0.799 0.000 1.382 449 M HN 0.452 nan 8.290 nan 0.000 0.413 450 Q N 0.529 120.121 119.800 -0.347 0.000 2.079 450 Q HA -0.175 4.169 4.340 0.008 0.000 0.200 450 Q C 1.747 177.640 176.000 -0.178 0.000 0.974 450 Q CA 1.529 57.202 55.803 -0.216 0.000 0.840 450 Q CB 0.125 28.818 28.738 -0.076 0.000 0.898 450 Q HN 0.423 nan 8.270 nan 0.000 0.430 451 K N -0.364 119.924 120.400 -0.188 0.000 2.365 451 K HA -0.062 4.263 4.320 0.008 0.000 0.199 451 K C 1.637 178.118 176.600 -0.198 0.000 1.045 451 K CA 0.657 56.854 56.287 -0.150 0.000 0.962 451 K CB 0.320 32.754 32.500 -0.110 0.000 0.759 451 K HN 0.178 nan 8.250 nan 0.000 0.469 452 Q N 0.384 120.007 119.800 -0.296 0.000 2.360 452 Q HA 0.084 4.429 4.340 0.008 0.000 0.202 452 Q C -0.375 175.518 176.000 -0.178 0.000 0.915 452 Q CA 0.159 55.806 55.803 -0.259 0.000 0.943 452 Q CB 0.343 28.873 28.738 -0.348 0.000 1.064 452 Q HN 0.299 nan 8.270 nan 0.000 0.511 453 N N 0.737 119.335 118.700 -0.170 0.000 2.754 453 N HA -0.161 4.584 4.740 0.008 0.000 0.248 453 N C -0.662 174.764 175.510 -0.140 0.000 1.093 453 N CA 0.469 53.437 53.050 -0.137 0.000 0.699 453 N CB -0.999 37.436 38.487 -0.087 0.000 1.016 453 N HN 0.221 nan 8.380 nan 0.000 0.552 454 I N 1.241 121.697 120.570 -0.189 0.000 2.325 454 I HA 0.093 4.268 4.170 0.008 0.000 0.291 454 I C 1.621 177.606 176.117 -0.221 0.000 1.019 454 I CA 0.094 61.297 61.300 -0.161 0.000 1.302 454 I CB 1.134 39.017 38.000 -0.195 0.000 1.401 454 I HN 0.082 nan 8.210 nan 0.000 0.485 455 E N 4.571 124.680 120.200 -0.151 0.000 2.340 455 E HA 0.039 4.394 4.350 0.008 0.000 0.194 455 E C -0.705 175.552 176.600 -0.573 0.000 0.996 455 E CA 0.669 56.852 56.400 -0.362 0.000 0.869 455 E CB 0.497 30.102 29.700 -0.158 0.000 0.835 455 E HN 0.477 nan 8.360 nan 0.000 0.493 456 Y N -0.051 120.209 120.300 -0.066 0.000 2.477 456 Y HA 0.427 4.982 4.550 0.008 0.000 0.347 456 Y C -0.540 175.389 175.900 0.048 0.000 0.981 456 Y CA -0.822 57.268 58.100 -0.016 0.000 1.033 456 Y CB 1.637 40.123 38.460 0.043 0.000 1.245 456 Y HN -0.195 nan 8.280 nan 0.000 0.455 457 L N 4.481 125.799 121.223 0.158 0.000 2.356 457 L HA 0.567 4.912 4.340 0.008 0.000 0.277 457 L C -1.430 175.610 176.870 0.284 0.000 0.996 457 L CA -0.846 54.133 54.840 0.233 0.000 0.822 457 L CB 1.506 43.669 42.059 0.172 0.000 1.256 457 L HN 0.401 nan 8.230 nan 0.000 0.413 458 L N 2.362 123.769 121.223 0.307 0.000 2.354 458 L HA 0.797 5.142 4.340 0.008 0.000 0.269 458 L C -0.087 176.837 176.870 0.091 0.000 1.005 458 L CA -0.126 54.801 54.840 0.145 0.000 0.819 458 L CB 2.232 44.281 42.059 -0.016 0.000 1.311 458 L HN 0.508 nan 8.230 nan 0.000 0.423 459 T N 0.917 115.395 114.554 -0.127 0.000 2.957 459 T HA 0.467 4.821 4.350 0.008 0.000 0.336 459 T C -1.747 172.708 174.700 -0.408 0.000 1.462 459 T CA -0.414 61.531 62.100 -0.259 0.000 1.073 459 T CB 0.512 69.075 68.868 -0.507 0.000 1.319 459 T HN 0.245 nan 8.240 nan 0.000 0.485 460 Y N 2.354 122.549 120.300 -0.175 0.000 2.454 460 Y HA 0.618 5.172 4.550 0.007 0.000 0.345 460 Y C 0.680 176.498 175.900 -0.136 0.000 0.970 460 Y CA -0.500 57.527 58.100 -0.123 0.000 1.204 460 Y CB 1.083 39.511 38.460 -0.055 0.000 1.122 460 Y HN 0.765 nan 8.280 nan 0.000 0.514 461 A N 3.329 126.125 122.820 -0.039 0.000 2.312 461 A HA 0.473 4.798 4.320 0.008 0.000 0.326 461 A C -0.485 177.168 177.584 0.115 0.000 1.172 461 A CA -0.875 51.169 52.037 0.013 0.000 0.821 461 A CB 0.377 19.349 19.000 -0.045 0.000 1.166 461 A HN 0.728 nan 8.150 nan 0.000 0.493 462 D N 1.138 121.635 120.400 0.162 0.000 2.411 462 D HA 0.085 4.730 4.640 0.008 0.000 0.251 462 D C 0.326 176.705 176.300 0.132 0.000 1.201 462 D CA -0.600 53.493 54.000 0.155 0.000 0.996 462 D CB 0.253 41.180 40.800 0.212 0.000 1.101 462 D HN 0.295 nan 8.370 nan 0.000 0.504 463 N N -0.702 118.019 118.700 0.036 0.000 2.430 463 N HA -0.074 4.670 4.740 0.008 0.000 0.186 463 N C 1.149 176.602 175.510 -0.096 0.000 1.032 463 N CA 0.701 53.706 53.050 -0.075 0.000 0.893 463 N CB -0.383 37.980 38.487 -0.207 0.000 0.957 463 N HN 0.391 nan 8.380 nan 0.000 0.442 464 F N 0.008 120.009 119.950 0.085 0.000 2.270 464 F HA 0.137 4.669 4.527 0.007 0.000 0.295 464 F C 2.226 178.090 175.800 0.108 0.000 1.087 464 F CA 0.699 58.748 58.000 0.082 0.000 1.365 464 F CB -0.087 38.953 39.000 0.067 0.000 1.056 464 F HN 0.017 nan 8.300 nan 0.000 0.506 465 A N 0.044 123.065 122.820 0.335 0.000 2.132 465 A HA 0.067 4.391 4.320 0.008 0.000 0.213 465 A C 2.039 179.846 177.584 0.371 0.000 1.154 465 A CA 0.368 52.602 52.037 0.328 0.000 0.753 465 A CB -0.881 18.360 19.000 0.401 0.000 0.826 465 A HN 0.352 nan 8.150 nan 0.000 0.469 466 I N 0.264 121.002 120.570 0.280 0.000 2.113 466 I HA -0.315 3.860 4.170 0.008 0.000 0.242 466 I C 2.703 178.953 176.117 0.221 0.000 1.064 466 I CA 1.531 62.975 61.300 0.239 0.000 1.320 466 I CB -0.897 37.184 38.000 0.135 0.000 1.028 466 I HN 0.363 nan 8.210 nan 0.000 0.406 467 G N -0.366 108.536 108.800 0.169 0.000 2.469 467 G HA2 -0.330 3.634 3.960 0.008 0.000 0.220 467 G HA3 -0.330 3.634 3.960 0.008 0.000 0.220 467 G C 1.637 176.606 174.900 0.115 0.000 1.136 467 G CA 0.939 46.117 45.100 0.130 0.000 0.759 467 G HN 0.408 nan 8.290 nan 0.000 0.562 468 Y N 0.430 120.741 120.300 0.018 0.000 2.184 468 Y HA 0.064 4.619 4.550 0.007 0.000 0.290 468 Y C 2.383 178.196 175.900 -0.144 0.000 1.129 468 Y CA 1.187 59.228 58.100 -0.098 0.000 1.144 468 Y CB -0.275 38.051 38.460 -0.223 0.000 0.995 468 Y HN 0.180 nan 8.280 nan 0.000 0.513 469 F N 0.481 120.418 119.950 -0.022 0.000 2.216 469 F HA -0.173 4.359 4.527 0.008 0.000 0.300 469 F C 2.354 178.172 175.800 0.030 0.000 1.085 469 F CA 1.579 59.474 58.000 -0.175 0.000 1.326 469 F CB -0.291 38.475 39.000 -0.390 0.000 1.027 469 F HN -0.079 nan 8.300 nan 0.000 0.497 470 K N 0.122 120.637 120.400 0.191 0.000 2.057 470 K HA -0.232 4.093 4.320 0.008 0.000 0.207 470 K C 1.993 178.643 176.600 0.085 0.000 1.049 470 K CA 1.379 57.764 56.287 0.164 0.000 0.931 470 K CB -0.183 32.385 32.500 0.112 0.000 0.714 470 K HN -0.072 nan 8.250 nan 0.000 0.440 471 K N 0.969 121.345 120.400 -0.040 0.000 2.442 471 K HA -0.089 4.236 4.320 0.008 0.000 0.198 471 K C 1.085 177.623 176.600 -0.104 0.000 1.042 471 K CA 1.174 57.399 56.287 -0.103 0.000 0.958 471 K CB 0.276 32.657 32.500 -0.198 0.000 0.766 471 K HN 0.025 nan 8.250 nan 0.000 0.474 472 Q N -0.818 118.957 119.800 -0.042 0.000 2.204 472 Q HA 0.267 4.611 4.340 0.008 0.000 0.209 472 Q C 0.622 176.737 176.000 0.192 0.000 0.861 472 Q CA 0.531 56.380 55.803 0.076 0.000 0.971 472 Q CB 0.808 29.628 28.738 0.138 0.000 1.095 472 Q HN 0.436 nan 8.270 nan 0.000 0.486 473 G N 0.564 109.457 108.800 0.156 0.000 2.175 473 G HA2 -0.262 3.702 3.960 0.008 0.000 0.244 473 G HA3 -0.262 3.702 3.960 0.008 0.000 0.244 473 G C -0.125 174.823 174.900 0.081 0.000 0.982 473 G CA -0.418 44.734 45.100 0.087 0.000 0.641 473 G HN 0.280 nan 8.290 nan 0.000 0.527 474 F N 1.274 121.290 119.950 0.110 0.000 2.429 474 F HA 0.599 5.130 4.527 0.007 0.000 0.348 474 F C 1.021 176.881 175.800 0.099 0.000 1.109 474 F CA 0.686 58.763 58.000 0.128 0.000 1.232 474 F CB 1.669 40.786 39.000 0.195 0.000 1.157 474 F HN -0.008 nan 8.300 nan 0.000 0.564 475 T N 2.263 116.965 114.554 0.246 0.000 2.829 475 T HA 0.311 4.665 4.350 0.008 0.000 0.280 475 T C 0.613 175.407 174.700 0.156 0.000 0.999 475 T CA -0.995 61.203 62.100 0.163 0.000 0.983 475 T CB 0.901 69.832 68.868 0.104 0.000 0.968 475 T HN 0.527 nan 8.240 nan 0.000 0.446 476 K N 2.408 122.879 120.400 0.118 0.000 2.519 476 K HA 0.081 4.406 4.320 0.008 0.000 0.196 476 K C 0.565 177.205 176.600 0.067 0.000 1.041 476 K CA 0.707 57.051 56.287 0.094 0.000 0.954 476 K CB -0.073 32.461 32.500 0.057 0.000 0.774 476 K HN 0.490 nan 8.250 nan 0.000 0.480 477 E N 1.288 121.523 120.200 0.058 0.000 2.313 477 E HA 0.039 4.393 4.350 0.008 0.000 0.276 477 E C -0.189 176.487 176.600 0.127 0.000 1.031 477 E CA -0.097 56.310 56.400 0.013 0.000 0.857 477 E CB 0.337 30.044 29.700 0.011 0.000 1.040 477 E HN 0.411 nan 8.360 nan 0.000 0.408 478 H N 1.434 120.484 119.070 -0.033 0.000 2.704 478 H HA 0.132 4.693 4.556 0.008 0.000 0.315 478 H C 0.375 175.660 175.328 -0.072 0.000 1.117 478 H CA -0.413 55.596 56.048 -0.065 0.000 1.129 478 H CB 0.194 29.917 29.762 -0.066 0.000 1.439 478 H HN -0.056 nan 8.280 nan 0.000 0.528 479 R N 1.338 121.871 120.500 0.055 0.000 4.825 479 R HA -0.039 4.306 4.340 0.008 0.000 0.189 479 R C 0.465 176.742 176.300 -0.038 0.000 2.283 479 R CA 0.271 56.376 56.100 0.008 0.000 1.847 479 R CB -0.464 29.846 30.300 0.016 0.000 1.229 479 R HN 0.499 nan 8.270 nan 0.000 0.742 480 M N -2.403 117.141 119.600 -0.094 0.000 1.417 480 M HA 0.052 4.537 4.480 0.008 0.000 0.568 480 M C -2.011 174.136 176.300 -0.255 0.000 2.224 480 M CA 1.199 56.371 55.300 -0.214 0.000 0.520 480 M CB -0.526 31.834 32.600 -0.399 0.000 4.341 480 M HN 0.099 nan 8.290 nan 0.000 0.655 481 P HA -0.078 nan 4.420 nan 0.000 0.299 481 P C -0.201 176.906 177.300 -0.322 0.000 1.970 481 P CA 3.744 66.614 63.100 -0.385 0.000 1.766 481 P CB -1.557 29.969 31.700 -0.291 0.000 0.236 482 Q N -1.251 118.380 119.800 -0.281 0.000 2.700 482 Q HA 0.331 4.676 4.340 0.008 0.000 0.232 482 Q C 0.920 176.853 176.000 -0.111 0.000 1.110 482 Q CA 0.972 56.673 55.803 -0.169 0.000 1.026 482 Q CB -0.118 28.559 28.738 -0.102 0.000 1.311 482 Q HN 0.776 nan 8.270 nan 0.000 0.583 483 E N 1.829 121.991 120.200 -0.063 0.000 2.346 483 E HA 0.180 4.534 4.350 0.008 0.000 0.317 483 E C -0.830 175.749 176.600 -0.036 0.000 1.404 483 E CA -0.064 56.308 56.400 -0.046 0.000 1.534 483 E CB -0.146 29.539 29.700 -0.026 0.000 1.309 483 E HN 0.584 nan 8.360 nan 0.000 0.499 484 K N -1.196 119.178 120.400 -0.043 0.000 2.591 484 K HA -0.121 4.204 4.320 0.008 0.000 0.198 484 K C 0.607 177.191 176.600 -0.027 0.000 1.215 484 K CA 0.643 56.913 56.287 -0.029 0.000 0.582 484 K CB -2.589 29.899 32.500 -0.019 0.000 2.239 484 K HN 0.401 nan 8.250 nan 0.000 0.560 485 W N -0.575 120.701 121.300 -0.040 0.000 0.884 485 W HA -0.377 4.287 4.660 0.008 0.000 0.220 485 W C 0.382 176.876 176.519 -0.043 0.000 0.927 485 W CA 1.540 58.862 57.345 -0.039 0.000 0.352 485 W CB -1.546 27.914 29.460 -0.001 0.000 1.923 485 W HN 0.222 nan 8.180 nan 0.000 1.344 486 K N -0.094 120.286 120.400 -0.035 0.000 2.203 486 K HA 0.707 5.032 4.320 0.008 0.000 0.251 486 K C 0.965 177.542 176.600 -0.039 0.000 0.944 486 K CA -0.076 56.191 56.287 -0.033 0.000 0.829 486 K CB 1.903 34.385 32.500 -0.030 0.000 1.125 486 K HN 1.132 nan 8.250 nan 0.000 0.430 487 G N 0.528 109.299 108.800 -0.050 0.000 2.953 487 G HA2 -0.109 3.856 3.960 0.008 0.000 0.109 487 G HA3 -0.109 3.856 3.960 0.008 0.000 0.109 487 G C -0.436 174.328 174.900 -0.226 0.000 1.058 487 G CA -0.239 44.801 45.100 -0.100 0.000 1.189 487 G HN 0.506 nan 8.290 nan 0.000 0.428 488 Y N 0.967 121.220 120.300 -0.077 0.000 2.481 488 Y HA 0.641 5.196 4.550 0.007 0.000 0.247 488 Y C 0.080 175.957 175.900 -0.038 0.000 1.151 488 Y CA -0.412 57.620 58.100 -0.114 0.000 1.238 488 Y CB 0.742 38.972 38.460 -0.384 0.000 1.179 488 Y HN 0.119 nan 8.280 nan 0.000 0.524 489 I N 0.947 121.596 120.570 0.131 0.000 2.533 489 I HA 0.477 4.651 4.170 0.008 0.000 0.290 489 I C -0.913 175.306 176.117 0.170 0.000 1.056 489 I CA -1.086 60.325 61.300 0.185 0.000 1.057 489 I CB 1.945 40.052 38.000 0.178 0.000 1.240 489 I HN -0.148 nan 8.210 nan 0.000 0.423 490 K N 2.222 122.703 120.400 0.136 0.000 2.548 490 K HA 0.869 5.194 4.320 0.008 0.000 0.282 490 K C -1.626 174.802 176.600 -0.287 0.000 1.006 490 K CA -0.949 55.312 56.287 -0.044 0.000 0.892 490 K CB 1.612 34.093 32.500 -0.031 0.000 1.499 490 K HN 0.421 nan 8.250 nan 0.000 0.433 491 D N -0.896 119.230 120.400 -0.456 0.000 2.491 491 D HA 0.198 4.843 4.640 0.008 0.000 0.232 491 D C -0.925 175.173 176.300 -0.337 0.000 1.334 491 D CA -0.129 53.567 54.000 -0.508 0.000 0.909 491 D CB -0.074 40.113 40.800 -1.022 0.000 1.513 491 D HN 0.772 nan 8.370 nan 0.000 0.514 492 Y N 0.989 121.167 120.300 -0.204 0.000 2.875 492 Y HA -0.090 4.465 4.550 0.008 0.000 0.226 492 Y C 1.406 177.234 175.900 -0.120 0.000 1.042 492 Y CA 1.908 59.924 58.100 -0.141 0.000 0.994 492 Y CB -2.698 35.682 38.460 -0.133 0.000 1.072 492 Y HN 1.232 nan 8.280 nan 0.000 0.551 493 D N -1.834 118.493 120.400 -0.122 0.000 2.686 493 D HA 0.337 4.982 4.640 0.008 0.000 0.235 493 D C 1.451 177.715 176.300 -0.061 0.000 1.160 493 D CA 1.814 55.769 54.000 -0.076 0.000 0.645 493 D CB -1.211 39.562 40.800 -0.045 0.000 1.039 493 D HN 2.896 nan 8.370 nan 0.000 0.423 494 G N -2.335 106.410 108.800 -0.090 0.000 2.645 494 G HA2 1.041 5.005 3.960 0.008 0.000 0.292 494 G HA3 1.041 5.005 3.960 0.008 0.000 0.292 494 G C 0.606 175.501 174.900 -0.007 0.000 1.415 494 G CA 1.168 46.245 45.100 -0.038 0.000 0.785 494 G HN 2.114 nan 8.290 nan 0.000 0.483 495 G N -1.460 107.373 108.800 0.055 0.000 2.855 495 G HA2 0.286 4.251 3.960 0.008 0.000 0.352 495 G HA3 0.286 4.251 3.960 0.008 0.000 0.352 495 G C -0.250 174.771 174.900 0.202 0.000 1.415 495 G CA 0.111 45.287 45.100 0.127 0.000 0.871 495 G HN 1.456 nan 8.290 nan 0.000 0.543 496 T N 0.791 115.468 114.554 0.204 0.000 2.786 496 T HA 0.491 4.845 4.350 0.008 0.000 0.283 496 T C 0.044 174.793 174.700 0.081 0.000 0.992 496 T CA -0.406 61.800 62.100 0.176 0.000 0.954 496 T CB 1.635 70.568 68.868 0.108 0.000 0.934 496 T HN 0.967 nan 8.240 nan 0.000 0.440 497 L N 5.105 126.329 121.223 0.002 0.000 2.369 497 L HA 0.468 4.812 4.340 0.008 0.000 0.279 497 L C -0.486 176.273 176.870 -0.185 0.000 1.108 497 L CA 0.441 54.984 54.840 -0.496 0.000 0.852 497 L CB -0.359 41.187 42.059 -0.856 0.000 1.169 497 L HN 0.648 nan 8.230 nan 0.000 0.452 498 M N 5.358 124.836 119.600 -0.204 0.000 2.456 498 M HA 0.484 4.969 4.480 0.008 0.000 0.324 498 M C -0.448 175.940 176.300 0.147 0.000 1.124 498 M CA -0.542 54.772 55.300 0.024 0.000 0.959 498 M CB 2.169 34.779 32.600 0.017 0.000 1.692 498 M HN 0.652 nan 8.290 nan 0.000 0.444 499 E N 0.926 121.260 120.200 0.224 0.000 2.336 499 E HA 0.705 5.060 4.350 0.008 0.000 0.267 499 E C -1.721 174.886 176.600 0.010 0.000 0.906 499 E CA -1.003 55.500 56.400 0.171 0.000 0.781 499 E CB 2.509 32.264 29.700 0.093 0.000 1.261 499 E HN 0.699 nan 8.360 nan 0.000 0.436 500 C N 2.552 121.725 119.300 -0.211 0.000 2.535 500 C HA 0.503 4.967 4.460 0.008 0.000 0.319 500 C C -1.461 173.380 174.990 -0.248 0.000 1.171 500 C CA -0.560 58.177 59.018 -0.469 0.000 1.394 500 C CB 0.398 27.325 27.740 -1.355 0.000 1.990 500 C HN 0.832 nan 8.230 nan 0.000 0.466 501 Y N 6.650 126.760 120.300 -0.316 0.000 2.308 501 Y HA 0.698 5.252 4.550 0.007 0.000 0.329 501 Y C -0.299 175.398 175.900 -0.339 0.000 1.111 501 Y CA -0.741 57.061 58.100 -0.497 0.000 1.179 501 Y CB 0.560 38.789 38.460 -0.384 0.000 1.201 501 Y HN 0.567 nan 8.280 nan 0.000 0.483 502 I N 7.006 126.855 120.570 -1.203 0.000 2.359 502 I HA 0.099 4.274 4.170 0.008 0.000 0.284 502 I C -0.141 175.401 176.117 -0.959 0.000 1.018 502 I CA -0.543 60.288 61.300 -0.781 0.000 1.173 502 I CB 0.257 37.906 38.000 -0.586 0.000 1.326 502 I HN 0.784 nan 8.210 nan 0.000 0.462 503 H N 9.094 127.840 119.070 -0.539 0.000 2.928 503 H HA 0.096 4.657 4.556 0.008 0.000 0.338 503 H C -1.274 173.835 175.328 -0.365 0.000 1.047 503 H CA -0.480 55.373 56.048 -0.326 0.000 1.435 503 H CB 1.217 30.919 29.762 -0.099 0.000 1.428 503 H HN 0.355 nan 8.280 nan 0.000 0.590 504 P HA -0.134 nan 4.420 nan 0.000 0.226 504 P C -0.318 176.608 177.300 -0.622 0.000 1.153 504 P CA 1.438 64.105 63.100 -0.722 0.000 0.777 504 P CB 0.232 31.249 31.700 -1.138 0.000 0.794 505 Y N -2.760 117.750 120.300 0.349 0.000 2.515 505 Y HA 0.198 4.753 4.550 0.008 0.000 0.267 505 Y C 1.251 177.126 175.900 -0.043 0.000 1.058 505 Y CA -0.706 57.477 58.100 0.140 0.000 1.231 505 Y CB -0.095 38.440 38.460 0.125 0.000 1.350 505 Y HN -0.388 nan 8.280 nan 0.000 0.554 506 V N 2.554 122.373 119.914 -0.158 0.000 3.061 506 V HA -0.158 3.966 4.120 0.008 0.000 0.306 506 V C 0.363 176.204 176.094 -0.420 0.000 1.118 506 V CA 0.428 62.434 62.300 -0.490 0.000 1.231 506 V CB 0.528 31.861 31.823 -0.817 0.000 0.956 506 V HN 0.244 nan 8.190 nan 0.000 0.499 507 D N 2.597 122.786 120.400 -0.352 0.000 2.422 507 D HA 0.146 4.790 4.640 0.008 0.000 0.227 507 D C 0.282 176.429 176.300 -0.256 0.000 1.190 507 D CA -0.013 53.858 54.000 -0.215 0.000 0.905 507 D CB 0.346 41.072 40.800 -0.123 0.000 1.034 507 D HN 0.541 nan 8.370 nan 0.000 0.507 508 Y N 1.065 121.327 120.300 -0.064 0.000 2.529 508 Y HA 0.132 4.686 4.550 0.008 0.000 0.290 508 Y C 2.352 178.217 175.900 -0.058 0.000 1.177 508 Y CA 0.004 58.062 58.100 -0.068 0.000 1.305 508 Y CB 0.691 39.098 38.460 -0.088 0.000 1.047 508 Y HN 0.487 nan 8.280 nan 0.000 0.522 509 G N 0.554 109.392 108.800 0.064 0.000 3.340 509 G HA2 0.019 3.984 3.960 0.008 0.000 0.240 509 G HA3 0.019 3.984 3.960 0.008 0.000 0.240 509 G C 0.534 175.446 174.900 0.020 0.000 1.327 509 G CA -0.380 44.740 45.100 0.032 0.000 1.170 509 G HN 0.115 nan 8.290 nan 0.000 0.520 510 R N 0.000 120.514 120.500 0.023 0.000 2.786 510 R HA 0.000 4.345 4.340 0.008 0.000 0.208 510 R CA 0.000 56.108 56.100 0.014 0.000 0.921 510 R CB 0.000 30.315 30.300 0.025 0.000 0.687 510 R HN 0.000 nan 8.270 nan 0.000 0.535