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 2nrz_1_A DATA FIRST_RESID 340 DATA SEQUENCE RGLRKEALEE LMKLLNMKDF PYRIEGIDIS HLQGKYTVAS LVVFEDGFPK DATA SEQUENCE KGDYRRYKIE QDHPDDYESI RTVVKRRYSK HPLPNLLFVD GGIGQVNAAI DATA SEQUENCE EALKEIGKDC PVVGLAKKEE TVVFENREIH LPHDHPVLRL LVQIRDETHR DATA SEQUENCE FAVSYHRKRR EKESLRSVLD NVPGIGPIRK KKLIEHFGSL ENIRSASLEE DATA SEQUENCE IARVIGSTEI ARRVLDIL 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 340 R HA 0.000 nan 4.340 nan 0.000 0.208 340 R C 0.000 176.256 176.300 -0.073 0.000 0.893 340 R CA 0.000 56.181 56.100 0.135 0.000 0.921 340 R CB 0.000 30.340 30.300 0.068 0.000 0.687 341 G N 0.600 109.157 108.800 -0.405 0.000 2.543 341 G HA2 0.627 4.617 3.960 0.050 0.000 0.290 341 G HA3 0.627 4.617 3.960 0.050 0.000 0.290 341 G C 0.055 174.705 174.900 -0.417 0.000 1.310 341 G CA -0.912 43.652 45.100 -0.893 0.000 1.025 341 G HN 0.705 nan 8.290 nan 0.000 0.502 342 L N 0.822 121.809 121.223 -0.393 0.000 2.361 342 L HA 0.283 4.653 4.340 0.050 0.000 0.278 342 L C 0.658 177.418 176.870 -0.183 0.000 1.113 342 L CA -0.382 54.290 54.840 -0.280 0.000 0.849 342 L CB 0.507 42.357 42.059 -0.349 0.000 1.155 342 L HN 0.401 nan 8.230 nan 0.000 0.452 343 R N 2.577 123.004 120.500 -0.122 0.000 2.537 343 R HA 0.009 4.379 4.340 0.050 0.000 0.280 343 R C 1.086 177.385 176.300 -0.001 0.000 1.058 343 R CA -0.354 55.717 56.100 -0.048 0.000 1.057 343 R CB 0.858 31.134 30.300 -0.040 0.000 0.973 343 R HN 0.528 nan 8.270 nan 0.000 0.438 344 K N 2.790 123.228 120.400 0.063 0.000 2.089 344 K HA -0.282 4.068 4.320 0.050 0.000 0.210 344 K C 0.929 177.610 176.600 0.136 0.000 1.048 344 K CA 2.203 58.581 56.287 0.150 0.000 0.926 344 K CB 0.176 32.749 32.500 0.123 0.000 0.714 344 K HN 0.535 nan 8.250 nan 0.000 0.448 345 E N 0.288 120.526 120.200 0.063 0.000 2.085 345 E HA -0.185 4.195 4.350 0.050 0.000 0.194 345 E C 1.923 178.533 176.600 0.016 0.000 0.994 345 E CA 1.512 57.934 56.400 0.038 0.000 0.801 345 E CB -0.300 29.403 29.700 0.005 0.000 0.743 345 E HN 0.473 nan 8.360 nan 0.000 0.453 346 A N 0.628 123.439 122.820 -0.016 0.000 1.930 346 A HA -0.095 4.255 4.320 0.050 0.000 0.217 346 A C 2.190 179.738 177.584 -0.059 0.000 1.175 346 A CA 0.955 52.963 52.037 -0.048 0.000 0.627 346 A CB -0.589 18.365 19.000 -0.078 0.000 0.815 346 A HN 0.180 nan 8.150 nan 0.000 0.443 347 L N -0.675 120.518 121.223 -0.051 0.000 2.046 347 L HA -0.210 4.161 4.340 0.050 0.000 0.208 347 L C 2.587 179.407 176.870 -0.083 0.000 1.077 347 L CA 1.660 56.417 54.840 -0.138 0.000 0.747 347 L CB -0.535 41.418 42.059 -0.176 0.000 0.896 347 L HN 0.468 nan 8.230 nan 0.000 0.432 348 E N -0.111 120.156 120.200 0.111 0.000 2.077 348 E HA -0.238 4.143 4.350 0.050 0.000 0.193 348 E C 2.074 178.695 176.600 0.035 0.000 0.989 348 E CA 1.213 57.694 56.400 0.133 0.000 0.800 348 E CB -0.051 29.747 29.700 0.164 0.000 0.746 348 E HN 0.514 nan 8.360 nan 0.000 0.452 349 E N 0.533 120.739 120.200 0.010 0.000 2.110 349 E HA -0.190 4.190 4.350 0.050 0.000 0.193 349 E C 2.148 178.732 176.600 -0.026 0.000 0.988 349 E CA 0.542 56.944 56.400 0.003 0.000 0.804 349 E CB -0.060 29.644 29.700 0.008 0.000 0.745 349 E HN 0.109 nan 8.360 nan 0.000 0.458 350 L N 0.987 122.168 121.223 -0.070 0.000 2.017 350 L HA -0.192 4.178 4.340 0.050 0.000 0.208 350 L C 2.360 179.134 176.870 -0.160 0.000 1.073 350 L CA 1.696 56.456 54.840 -0.133 0.000 0.745 350 L CB -0.388 41.566 42.059 -0.176 0.000 0.894 350 L HN 0.157 nan 8.230 nan 0.000 0.432 351 M N -0.750 118.769 119.600 -0.135 0.000 2.089 351 M HA -0.327 4.183 4.480 0.050 0.000 0.257 351 M C 2.413 178.669 176.300 -0.073 0.000 1.071 351 M CA 2.316 57.554 55.300 -0.104 0.000 1.096 351 M CB -0.224 32.351 32.600 -0.040 0.000 1.330 351 M HN 0.326 nan 8.290 nan 0.000 0.403 352 K N -0.020 120.354 120.400 -0.043 0.000 2.025 352 K HA -0.204 4.146 4.320 0.050 0.000 0.207 352 K C 1.904 178.474 176.600 -0.052 0.000 1.049 352 K CA 1.429 57.701 56.287 -0.025 0.000 0.933 352 K CB -0.309 32.191 32.500 -0.000 0.000 0.714 352 K HN 0.328 nan 8.250 nan 0.000 0.438 353 L N 1.298 122.472 121.223 -0.082 0.000 2.079 353 L HA -0.124 4.246 4.340 0.050 0.000 0.210 353 L C 1.617 178.367 176.870 -0.201 0.000 1.081 353 L CA 1.591 56.360 54.840 -0.119 0.000 0.752 353 L CB -0.054 41.920 42.059 -0.141 0.000 0.896 353 L HN 0.216 nan 8.230 nan 0.000 0.433 354 L N -0.952 120.088 121.223 -0.306 0.000 2.628 354 L HA 0.175 4.546 4.340 0.050 0.000 0.229 354 L C 0.329 177.120 176.870 -0.132 0.000 1.137 354 L CA 0.011 54.522 54.840 -0.549 0.000 0.909 354 L CB -0.583 40.962 42.059 -0.855 0.000 1.137 354 L HN 0.343 nan 8.230 nan 0.000 0.470 355 N N 0.472 119.145 118.700 -0.045 0.000 2.727 355 N HA -0.203 4.567 4.740 0.050 0.000 0.249 355 N C -0.080 175.455 175.510 0.042 0.000 1.048 355 N CA 0.306 53.373 53.050 0.029 0.000 0.714 355 N CB -0.841 37.695 38.487 0.080 0.000 0.959 355 N HN 0.360 nan 8.380 nan 0.000 0.544 356 M N 0.424 120.026 119.600 0.004 0.000 2.217 356 M HA 0.052 4.562 4.480 0.050 0.000 0.354 356 M C 1.728 178.048 176.300 0.032 0.000 1.225 356 M CA 0.158 55.470 55.300 0.020 0.000 1.137 356 M CB 1.108 33.697 32.600 -0.018 0.000 1.576 356 M HN 0.177 nan 8.290 nan 0.000 0.461 357 K N 1.829 122.253 120.400 0.041 0.000 2.057 357 K HA -0.083 4.267 4.320 0.050 0.000 0.206 357 K C -0.196 176.439 176.600 0.058 0.000 1.050 357 K CA 1.225 57.538 56.287 0.044 0.000 0.935 357 K CB 0.379 32.902 32.500 0.038 0.000 0.715 357 K HN 0.608 nan 8.250 nan 0.000 0.439 358 D N -0.378 120.060 120.400 0.064 0.000 2.228 358 D HA 0.098 4.768 4.640 0.050 0.000 0.247 358 D C -0.902 175.477 176.300 0.132 0.000 0.995 358 D CA -0.605 53.455 54.000 0.100 0.000 0.903 358 D CB 0.968 41.819 40.800 0.086 0.000 1.205 358 D HN 0.032 nan 8.370 nan 0.000 0.459 359 F N 2.951 122.925 119.950 0.041 0.000 2.529 359 F HA 0.184 4.742 4.527 0.051 0.000 0.365 359 F C -1.626 174.226 175.800 0.086 0.000 1.102 359 F CA -1.502 56.532 58.000 0.057 0.000 1.271 359 F CB 0.794 39.838 39.000 0.073 0.000 1.120 359 F HN 0.065 nan 8.300 nan 0.000 0.579 360 P HA -0.015 nan 4.420 nan 0.000 0.230 360 P C -0.106 177.013 177.300 -0.302 0.000 1.791 360 P CA 0.406 63.278 63.100 -0.380 0.000 1.020 360 P CB -0.474 30.977 31.700 -0.414 0.000 1.977 361 Y N 2.627 122.920 120.300 -0.012 0.000 2.163 361 Y HA -0.030 4.551 4.550 0.051 0.000 0.288 361 Y C 1.203 177.183 175.900 0.133 0.000 1.136 361 Y CA 1.171 59.402 58.100 0.218 0.000 1.147 361 Y CB 0.344 38.983 38.460 0.298 0.000 0.987 361 Y HN 0.010 nan 8.280 nan 0.000 0.509 362 R N 1.312 121.925 120.500 0.188 0.000 2.310 362 R HA 0.461 4.831 4.340 0.050 0.000 0.324 362 R C -1.765 174.586 176.300 0.085 0.000 0.955 362 R CA -0.345 55.824 56.100 0.116 0.000 0.830 362 R CB 0.386 30.805 30.300 0.198 0.000 1.154 362 R HN 0.207 nan 8.270 nan 0.000 0.458 363 I N 3.414 124.035 120.570 0.084 0.000 2.433 363 I HA 0.298 4.498 4.170 0.050 0.000 0.292 363 I C -0.324 175.891 176.117 0.164 0.000 1.001 363 I CA -0.628 60.721 61.300 0.082 0.000 1.119 363 I CB 2.141 40.133 38.000 -0.013 0.000 1.289 363 I HN 0.507 nan 8.210 nan 0.000 0.438 364 E N 3.874 124.170 120.200 0.160 0.000 2.199 364 E HA 0.629 5.009 4.350 0.050 0.000 0.269 364 E C -0.412 176.317 176.600 0.215 0.000 0.899 364 E CA -0.717 55.791 56.400 0.179 0.000 0.772 364 E CB 2.502 32.318 29.700 0.194 0.000 1.155 364 E HN 0.753 nan 8.360 nan 0.000 0.408 365 G N 2.342 111.272 108.800 0.217 0.000 2.513 365 G HA2 0.637 4.627 3.960 0.050 0.000 0.317 365 G HA3 0.637 4.627 3.960 0.050 0.000 0.317 365 G C -0.808 174.237 174.900 0.242 0.000 1.277 365 G CA -0.468 44.833 45.100 0.335 0.000 0.955 365 G HN 0.387 nan 8.290 nan 0.000 0.484 366 I N 1.752 122.460 120.570 0.229 0.000 2.465 366 I HA 0.320 4.521 4.170 0.050 0.000 0.291 366 I C -0.908 175.287 176.117 0.131 0.000 1.014 366 I CA -0.752 60.633 61.300 0.141 0.000 1.093 366 I CB 2.364 40.410 38.000 0.077 0.000 1.267 366 I HN 0.402 nan 8.210 nan 0.000 0.431 367 D N 7.207 127.683 120.400 0.127 0.000 2.248 367 D HA 0.370 5.040 4.640 0.050 0.000 0.246 367 D C -1.236 175.101 176.300 0.062 0.000 1.027 367 D CA -0.398 53.664 54.000 0.104 0.000 0.853 367 D CB 2.053 42.923 40.800 0.117 0.000 1.243 367 D HN 0.166 nan 8.370 nan 0.000 0.462 368 I N 2.496 123.099 120.570 0.056 0.000 2.355 368 I HA 0.240 4.440 4.170 0.050 0.000 0.288 368 I C -0.135 176.010 176.117 0.047 0.000 0.999 368 I CA -0.597 60.731 61.300 0.047 0.000 1.163 368 I CB 0.923 38.956 38.000 0.056 0.000 1.316 368 I HN 0.233 nan 8.210 nan 0.000 0.454 369 S N 4.726 120.441 115.700 0.025 0.000 2.526 369 S HA 0.510 5.011 4.470 0.050 0.000 0.293 369 S C -0.904 173.725 174.600 0.047 0.000 1.092 369 S CA -0.557 57.661 58.200 0.030 0.000 0.980 369 S CB 2.062 65.255 63.200 -0.013 0.000 1.048 369 S HN 0.636 nan 8.310 nan 0.000 0.483 370 H N 1.618 120.666 119.070 -0.037 0.000 2.489 370 H HA 0.619 5.172 4.556 -0.004 0.000 0.343 370 H C -1.297 173.977 175.328 -0.090 0.000 1.086 370 H CA -0.596 55.419 56.048 -0.055 0.000 1.198 370 H CB 0.591 30.332 29.762 -0.035 0.000 1.490 370 H HN 0.441 nan 8.280 nan 0.000 0.504 371 L N 4.577 125.353 121.223 -0.744 0.000 2.265 371 L HA 0.250 4.620 4.340 0.050 0.000 0.289 371 L C -0.105 176.347 176.870 -0.696 0.000 1.033 371 L CA -0.950 53.541 54.840 -0.582 0.000 0.814 371 L CB 1.251 42.955 42.059 -0.592 0.000 1.203 371 L HN 0.603 nan 8.230 nan 0.000 0.423 372 Q N 2.402 122.039 119.800 -0.272 0.000 2.300 372 Q HA 0.283 4.653 4.340 0.050 0.000 0.280 372 Q C 1.075 176.987 176.000 -0.145 0.000 1.033 372 Q CA 1.270 57.031 55.803 -0.070 0.000 0.903 372 Q CB 0.813 29.562 28.738 0.018 0.000 1.195 372 Q HN 0.790 nan 8.270 nan 0.000 0.386 373 G N 3.457 112.185 108.800 -0.119 0.000 2.159 373 G HA2 -0.302 3.688 3.960 0.050 0.000 0.256 373 G HA3 -0.302 3.688 3.960 0.050 0.000 0.256 373 G C 0.424 175.249 174.900 -0.125 0.000 0.977 373 G CA 0.686 45.707 45.100 -0.133 0.000 0.652 373 G HN 0.610 nan 8.290 nan 0.000 0.531 374 K N -1.732 118.538 120.400 -0.217 0.000 2.644 374 K HA 0.488 4.838 4.320 0.050 0.000 0.231 374 K C 0.246 176.795 176.600 -0.085 0.000 1.493 374 K CA 0.741 56.903 56.287 -0.209 0.000 0.836 374 K CB 0.917 33.143 32.500 -0.457 0.000 1.853 374 K HN 0.776 nan 8.250 nan 0.000 0.390 375 Y N -0.896 119.277 120.300 -0.212 0.000 2.687 375 Y HA 0.359 4.955 4.550 0.077 0.000 0.338 375 Y C -1.198 174.554 175.900 -0.248 0.000 1.189 375 Y CA -1.283 56.740 58.100 -0.128 0.000 1.097 375 Y CB 0.782 39.208 38.460 -0.057 0.000 1.342 375 Y HN -0.177 nan 8.280 nan 0.000 0.461 376 T N 2.342 117.021 114.554 0.208 0.000 2.856 376 T HA 0.569 4.949 4.350 0.050 0.000 0.292 376 T C -0.705 174.084 174.700 0.147 0.000 0.980 376 T CA -0.538 61.681 62.100 0.197 0.000 1.091 376 T CB 1.048 70.082 68.868 0.277 0.000 0.936 376 T HN 0.548 nan 8.240 nan 0.000 0.503 377 V N 2.942 122.864 119.914 0.013 0.000 2.384 377 V HA 0.651 4.801 4.120 0.050 0.000 0.287 377 V C 0.262 176.299 176.094 -0.095 0.000 1.020 377 V CA -1.051 61.166 62.300 -0.139 0.000 0.850 377 V CB 1.203 32.736 31.823 -0.483 0.000 0.987 377 V HN 1.055 nan 8.190 nan 0.000 0.436 378 A N 3.938 126.745 122.820 -0.022 0.000 2.274 378 A HA 0.756 5.106 4.320 0.050 0.000 0.309 378 A C 0.185 177.795 177.584 0.044 0.000 1.226 378 A CA -0.284 51.781 52.037 0.047 0.000 0.853 378 A CB 0.679 19.753 19.000 0.122 0.000 1.146 378 A HN 0.709 nan 8.150 nan 0.000 0.518 379 S N 1.432 117.148 115.700 0.026 0.000 2.454 379 S HA 0.573 5.073 4.470 0.050 0.000 0.306 379 S C -0.754 173.971 174.600 0.209 0.000 1.100 379 S CA -0.347 57.884 58.200 0.051 0.000 1.087 379 S CB 1.088 64.192 63.200 -0.161 0.000 1.019 379 S HN 0.670 nan 8.310 nan 0.000 0.480 380 L N 5.214 126.608 121.223 0.286 0.000 2.319 380 L HA 0.687 5.057 4.340 0.050 0.000 0.281 380 L C -0.454 176.330 176.870 -0.144 0.000 1.005 380 L CA -0.586 54.337 54.840 0.139 0.000 0.828 380 L CB 1.059 43.234 42.059 0.194 0.000 1.227 380 L HN 0.542 nan 8.230 nan 0.000 0.415 381 V N 3.130 122.859 119.914 -0.308 0.000 2.975 381 V HA 0.801 4.951 4.120 0.050 0.000 0.318 381 V C -0.705 175.173 176.094 -0.359 0.000 1.077 381 V CA -0.561 61.184 62.300 -0.926 0.000 1.000 381 V CB 1.955 33.256 31.823 -0.871 0.000 1.066 381 V HN 0.444 nan 8.190 nan 0.000 0.452 382 V N 2.614 122.356 119.914 -0.286 0.000 2.623 382 V HA 0.544 4.694 4.120 0.050 0.000 0.304 382 V C -1.074 175.003 176.094 -0.028 0.000 1.054 382 V CA -0.160 62.154 62.300 0.023 0.000 0.882 382 V CB 1.531 33.410 31.823 0.095 0.000 1.002 382 V HN 0.808 nan 8.190 nan 0.000 0.424 383 F N 2.494 122.451 119.950 0.012 0.000 2.458 383 F HA 0.587 5.143 4.527 0.048 0.000 0.336 383 F C 0.309 176.071 175.800 -0.063 0.000 1.114 383 F CA -0.436 57.553 58.000 -0.019 0.000 0.987 383 F CB 1.847 40.796 39.000 -0.084 0.000 1.130 383 F HN 0.511 nan 8.300 nan 0.000 0.458 384 E N 2.898 123.136 120.200 0.063 0.000 2.216 384 E HA 0.168 4.548 4.350 0.050 0.000 0.260 384 E C -0.939 175.538 176.600 -0.204 0.000 0.880 384 E CA -0.502 55.804 56.400 -0.157 0.000 0.765 384 E CB 0.950 30.602 29.700 -0.081 0.000 1.174 384 E HN 0.632 nan 8.360 nan 0.000 0.417 385 D N 3.851 123.971 120.400 -0.467 0.000 2.692 385 D HA -0.215 4.455 4.640 0.050 0.000 0.233 385 D C 0.705 177.055 176.300 0.084 0.000 1.172 385 D CA 2.046 55.968 54.000 -0.131 0.000 0.636 385 D CB -1.167 39.609 40.800 -0.039 0.000 1.028 385 D HN 1.001 nan 8.370 nan 0.000 0.419 386 G N -1.300 107.523 108.800 0.038 0.000 2.179 386 G HA2 -0.317 3.673 3.960 0.050 0.000 0.260 386 G HA3 -0.317 3.673 3.960 0.050 0.000 0.260 386 G C 0.255 175.082 174.900 -0.122 0.000 0.977 386 G CA 0.330 45.405 45.100 -0.040 0.000 0.641 386 G HN 0.442 nan 8.290 nan 0.000 0.533 387 F N 0.873 120.927 119.950 0.174 0.000 2.508 387 F HA 0.573 5.130 4.527 0.050 0.000 0.325 387 F C -2.031 173.702 175.800 -0.111 0.000 1.090 387 F CA -2.566 55.485 58.000 0.085 0.000 0.945 387 F CB 2.001 41.009 39.000 0.012 0.000 1.156 387 F HN -0.229 nan 8.300 nan 0.000 0.463 388 P HA -0.064 nan 4.420 nan 0.000 0.261 388 P C -0.874 176.324 177.300 -0.170 0.000 1.183 388 P CA 0.115 62.980 63.100 -0.391 0.000 0.761 388 P CB 0.379 31.901 31.700 -0.297 0.000 0.785 389 K N 4.072 124.401 120.400 -0.119 0.000 2.385 389 K HA 0.119 4.469 4.320 0.050 0.000 0.229 389 K C 0.995 177.463 176.600 -0.221 0.000 1.089 389 K CA -0.398 55.833 56.287 -0.094 0.000 1.060 389 K CB 0.083 32.582 32.500 -0.002 0.000 1.698 389 K HN 0.170 nan 8.250 nan 0.000 0.469 390 K N 0.860 120.969 120.400 -0.485 0.000 2.147 390 K HA -0.102 4.248 4.320 0.050 0.000 0.205 390 K C 1.731 178.004 176.600 -0.545 0.000 1.049 390 K CA 1.321 57.036 56.287 -0.954 0.000 0.936 390 K CB 0.016 32.076 32.500 -0.734 0.000 0.722 390 K HN 0.688 nan 8.250 nan 0.000 0.446 391 G N 1.621 110.265 108.800 -0.261 0.000 2.462 391 G HA2 -0.232 3.758 3.960 0.050 0.000 0.220 391 G HA3 -0.232 3.758 3.960 0.050 0.000 0.220 391 G C 0.868 175.738 174.900 -0.049 0.000 1.121 391 G CA 0.889 45.915 45.100 -0.125 0.000 0.758 391 G HN 0.236 nan 8.290 nan 0.000 0.559 392 D N -1.407 118.987 120.400 -0.010 0.000 2.349 392 D HA 0.151 4.822 4.640 0.050 0.000 0.214 392 D C -0.020 176.357 176.300 0.128 0.000 1.063 392 D CA -0.439 53.605 54.000 0.074 0.000 0.847 392 D CB 0.092 40.949 40.800 0.094 0.000 0.933 392 D HN 0.162 nan 8.370 nan 0.000 0.513 393 Y N 1.281 121.470 120.300 -0.185 0.000 2.497 393 Y HA 0.303 4.884 4.550 0.051 0.000 0.334 393 Y C 1.209 177.045 175.900 -0.106 0.000 1.199 393 Y CA -0.051 57.876 58.100 -0.289 0.000 1.425 393 Y CB 0.417 38.418 38.460 -0.765 0.000 1.291 393 Y HN -0.292 nan 8.280 nan 0.000 0.562 394 R N 2.003 122.586 120.500 0.139 0.000 2.799 394 R HA 0.569 4.939 4.340 0.050 0.000 0.270 394 R C -0.790 175.550 176.300 0.065 0.000 1.010 394 R CA -1.171 54.953 56.100 0.041 0.000 0.916 394 R CB 2.451 32.664 30.300 -0.144 0.000 1.228 394 R HN 0.717 nan 8.270 nan 0.000 0.469 395 R N 0.608 120.974 120.500 -0.224 0.000 2.854 395 R HA 0.588 4.958 4.340 0.050 0.000 0.271 395 R C -0.982 174.885 176.300 -0.723 0.000 0.994 395 R CA -0.815 55.109 56.100 -0.294 0.000 0.945 395 R CB 1.814 31.987 30.300 -0.212 0.000 1.194 395 R HN 0.452 nan 8.270 nan 0.000 0.476 396 Y N 0.293 120.546 120.300 -0.079 0.000 2.406 396 Y HA 0.383 4.961 4.550 0.046 0.000 0.340 396 Y C -0.265 175.567 175.900 -0.114 0.000 0.975 396 Y CA -0.970 57.083 58.100 -0.079 0.000 1.056 396 Y CB 2.082 40.506 38.460 -0.059 0.000 1.210 396 Y HN 0.157 nan 8.280 nan 0.000 0.448 397 K N 3.855 124.248 120.400 -0.012 0.000 2.221 397 K HA 0.669 5.019 4.320 0.050 0.000 0.258 397 K C -1.461 175.141 176.600 0.004 0.000 0.944 397 K CA -0.865 55.372 56.287 -0.083 0.000 0.823 397 K CB 2.147 34.455 32.500 -0.321 0.000 1.113 397 K HN 0.461 nan 8.250 nan 0.000 0.431 398 I N 2.187 122.795 120.570 0.063 0.000 2.382 398 I HA 0.123 4.323 4.170 0.050 0.000 0.285 398 I C -0.144 176.056 176.117 0.139 0.000 1.007 398 I CA -0.330 61.023 61.300 0.088 0.000 1.142 398 I CB 1.518 39.574 38.000 0.093 0.000 1.289 398 I HN 0.416 nan 8.210 nan 0.000 0.453 399 E N 7.525 127.789 120.200 0.106 0.000 2.217 399 E HA 0.373 4.753 4.350 0.050 0.000 0.279 399 E C -0.622 176.057 176.600 0.131 0.000 1.068 399 E CA -0.220 56.264 56.400 0.138 0.000 0.882 399 E CB 0.591 30.343 29.700 0.086 0.000 1.039 399 E HN 0.578 nan 8.360 nan 0.000 0.418 400 Q N 2.147 122.044 119.800 0.162 0.000 2.646 400 Q HA 0.142 4.512 4.340 0.050 0.000 0.260 400 Q C -1.067 175.028 176.000 0.158 0.000 0.975 400 Q CA -0.695 55.194 55.803 0.144 0.000 0.936 400 Q CB 0.635 29.460 28.738 0.146 0.000 1.591 400 Q HN 0.170 nan 8.270 nan 0.000 0.412 401 D N 0.494 120.919 120.400 0.042 0.000 2.194 401 D HA 0.030 4.700 4.640 0.050 0.000 0.204 401 D C -0.263 175.945 176.300 -0.153 0.000 0.964 401 D CA 1.388 55.315 54.000 -0.122 0.000 0.846 401 D CB 0.149 40.749 40.800 -0.333 0.000 0.962 401 D HN 0.461 nan 8.370 nan 0.000 0.490 402 H N -0.257 118.856 119.070 0.072 0.000 2.499 402 H HA 0.341 4.923 4.556 0.043 0.000 0.340 402 H C -2.051 172.994 175.328 -0.473 0.000 1.148 402 H CA -1.915 54.057 56.048 -0.126 0.000 1.215 402 H CB 1.562 31.273 29.762 -0.085 0.000 1.529 402 H HN -0.111 nan 8.280 nan 0.000 0.510 403 P HA 0.027 nan 4.420 nan 0.000 0.272 403 P C -0.499 176.644 177.300 -0.262 0.000 1.223 403 P CA 0.045 62.735 63.100 -0.683 0.000 0.784 403 P CB 0.911 32.303 31.700 -0.513 0.000 0.923 404 D N 0.896 121.191 120.400 -0.175 0.000 2.584 404 D HA 0.084 4.754 4.640 0.050 0.000 0.238 404 D C 0.024 176.274 176.300 -0.084 0.000 1.302 404 D CA -0.192 53.733 54.000 -0.126 0.000 0.884 404 D CB -0.019 40.741 40.800 -0.067 0.000 1.456 404 D HN -0.031 nan 8.370 nan 0.000 0.528 405 D N 0.612 120.935 120.400 -0.128 0.000 2.144 405 D HA -0.158 4.512 4.640 0.050 0.000 0.199 405 D C 1.468 177.841 176.300 0.123 0.000 0.984 405 D CA 1.104 55.092 54.000 -0.020 0.000 0.834 405 D CB 0.072 40.854 40.800 -0.030 0.000 0.955 405 D HN 0.469 nan 8.370 nan 0.000 0.465 406 Y N 1.224 121.511 120.300 -0.022 0.000 2.242 406 Y HA -0.033 4.551 4.550 0.057 0.000 0.291 406 Y C 2.341 178.230 175.900 -0.019 0.000 1.137 406 Y CA 0.363 58.449 58.100 -0.023 0.000 1.181 406 Y CB -0.592 37.853 38.460 -0.025 0.000 0.989 406 Y HN -0.002 nan 8.280 nan 0.000 0.527 407 E N -0.177 120.097 120.200 0.123 0.000 2.107 407 E HA -0.100 4.280 4.350 0.050 0.000 0.191 407 E C 2.321 178.953 176.600 0.053 0.000 0.982 407 E CA 0.958 57.399 56.400 0.069 0.000 0.809 407 E CB -0.184 29.540 29.700 0.039 0.000 0.756 407 E HN 0.330 nan 8.360 nan 0.000 0.459 408 S N 1.087 116.819 115.700 0.054 0.000 2.370 408 S HA -0.110 4.391 4.470 0.050 0.000 0.226 408 S C 2.021 176.640 174.600 0.032 0.000 1.033 408 S CA 0.722 58.950 58.200 0.047 0.000 1.011 408 S CB -0.089 63.145 63.200 0.058 0.000 0.852 408 S HN 0.209 nan 8.310 nan 0.000 0.457 409 I N 1.621 122.219 120.570 0.047 0.000 2.226 409 I HA -0.151 4.049 4.170 0.050 0.000 0.245 409 I C 2.639 178.757 176.117 0.002 0.000 1.100 409 I CA 1.245 62.558 61.300 0.022 0.000 1.374 409 I CB -0.947 37.073 38.000 0.034 0.000 1.057 409 I HN 0.328 nan 8.210 nan 0.000 0.413 410 R N 0.814 121.324 120.500 0.017 0.000 2.081 410 R HA -0.160 4.210 4.340 0.050 0.000 0.235 410 R C 2.226 178.520 176.300 -0.009 0.000 1.131 410 R CA 2.149 58.253 56.100 0.007 0.000 0.960 410 R CB -0.237 30.075 30.300 0.019 0.000 0.856 410 R HN 0.236 nan 8.270 nan 0.000 0.436 411 T N 0.839 115.386 114.554 -0.011 0.000 2.737 411 T HA -0.122 4.259 4.350 0.050 0.000 0.265 411 T C 1.837 176.482 174.700 -0.092 0.000 1.038 411 T CA 1.526 63.609 62.100 -0.028 0.000 1.144 411 T CB -0.275 68.590 68.868 -0.005 0.000 0.866 411 T HN 0.352 nan 8.240 nan 0.000 0.434 412 V N 0.671 120.504 119.914 -0.136 0.000 2.427 412 V HA -0.086 4.064 4.120 0.050 0.000 0.248 412 V C 2.331 178.218 176.094 -0.344 0.000 1.051 412 V CA 1.336 63.433 62.300 -0.340 0.000 1.048 412 V CB -1.061 30.533 31.823 -0.382 0.000 0.666 412 V HN 0.319 nan 8.190 nan 0.000 0.456 413 V N 0.443 120.275 119.914 -0.137 0.000 2.332 413 V HA -0.262 3.888 4.120 0.050 0.000 0.248 413 V C 2.820 178.920 176.094 0.011 0.000 1.055 413 V CA 2.806 65.115 62.300 0.016 0.000 1.038 413 V CB -0.827 31.052 31.823 0.093 0.000 0.651 413 V HN 0.581 nan 8.190 nan 0.000 0.450 414 K N -0.649 119.733 120.400 -0.030 0.000 2.031 414 K HA -0.075 4.275 4.320 0.050 0.000 0.205 414 K C 2.435 179.011 176.600 -0.040 0.000 1.049 414 K CA 1.085 57.369 56.287 -0.005 0.000 0.939 414 K CB -0.194 32.304 32.500 -0.003 0.000 0.717 414 K HN 0.333 nan 8.250 nan 0.000 0.438 415 R N 0.456 120.892 120.500 -0.106 0.000 2.070 415 R HA -0.134 4.237 4.340 0.050 0.000 0.233 415 R C 2.489 178.711 176.300 -0.129 0.000 1.137 415 R CA 1.654 57.696 56.100 -0.098 0.000 0.945 415 R CB -0.218 30.013 30.300 -0.115 0.000 0.845 415 R HN 0.111 nan 8.270 nan 0.000 0.430 416 R N -0.133 120.142 120.500 -0.375 0.000 2.073 416 R HA -0.155 4.216 4.340 0.050 0.000 0.234 416 R C 1.379 177.506 176.300 -0.288 0.000 1.134 416 R CA 1.636 57.474 56.100 -0.437 0.000 0.952 416 R CB -0.144 29.564 30.300 -0.988 0.000 0.850 416 R HN 0.227 nan 8.270 nan 0.000 0.433 417 Y N 0.303 120.619 120.300 0.027 0.000 2.490 417 Y HA 0.096 4.676 4.550 0.050 0.000 0.281 417 Y C 2.213 178.144 175.900 0.052 0.000 1.174 417 Y CA 0.531 58.665 58.100 0.058 0.000 1.295 417 Y CB 0.229 38.703 38.460 0.023 0.000 1.062 417 Y HN 0.222 nan 8.280 nan 0.000 0.522 418 S N -0.598 115.175 115.700 0.121 0.000 2.489 418 S HA -0.090 4.410 4.470 0.050 0.000 0.228 418 S C 1.798 176.441 174.600 0.072 0.000 0.995 418 S CA 0.858 59.109 58.200 0.084 0.000 0.934 418 S CB 0.047 63.277 63.200 0.050 0.000 0.771 418 S HN 0.513 nan 8.310 nan 0.000 0.522 419 K N 0.132 120.581 120.400 0.083 0.000 2.367 419 K HA 0.167 4.517 4.320 0.050 0.000 0.198 419 K C 0.136 176.710 176.600 -0.044 0.000 1.132 419 K CA -0.082 56.211 56.287 0.010 0.000 0.941 419 K CB 0.281 32.777 32.500 -0.006 0.000 1.052 419 K HN 0.429 nan 8.250 nan 0.000 0.507 420 H N 1.575 120.691 119.070 0.078 0.000 2.533 420 H HA 0.303 4.890 4.556 0.051 0.000 0.343 420 H C -2.382 173.076 175.328 0.217 0.000 1.160 420 H CA -2.123 54.000 56.048 0.124 0.000 1.218 420 H CB 1.614 31.437 29.762 0.102 0.000 1.566 420 H HN 0.159 nan 8.280 nan 0.000 0.522 421 P HA 0.068 nan 4.420 nan 0.000 0.272 421 P C 0.094 177.561 177.300 0.279 0.000 1.223 421 P CA -0.290 62.952 63.100 0.237 0.000 0.784 421 P CB 1.003 32.801 31.700 0.165 0.000 0.923 422 L N 3.563 124.845 121.223 0.098 0.000 2.461 422 L HA 0.178 4.548 4.340 0.050 0.000 0.272 422 L C -1.210 175.663 176.870 0.004 0.000 1.197 422 L CA -1.378 53.391 54.840 -0.118 0.000 0.836 422 L CB -0.237 41.698 42.059 -0.206 0.000 1.105 422 L HN 0.369 nan 8.230 nan 0.000 0.477 423 P HA 0.150 nan 4.420 nan 0.000 0.289 423 P C -0.403 176.917 177.300 0.034 0.000 1.299 423 P CA -0.415 62.725 63.100 0.067 0.000 0.766 423 P CB 0.642 32.395 31.700 0.088 0.000 1.226 424 N N -1.490 117.249 118.700 0.065 0.000 2.331 424 N HA 0.037 4.807 4.740 0.050 0.000 0.180 424 N C 0.126 175.643 175.510 0.012 0.000 1.019 424 N CA 0.691 53.769 53.050 0.046 0.000 0.881 424 N CB -0.148 38.382 38.487 0.071 0.000 0.972 424 N HN 0.188 nan 8.380 nan 0.000 0.435 425 L N -0.022 121.208 121.223 0.011 0.000 2.513 425 L HA 0.468 4.838 4.340 0.050 0.000 0.261 425 L C -2.056 174.838 176.870 0.040 0.000 0.945 425 L CA -0.952 53.896 54.840 0.012 0.000 0.848 425 L CB 1.640 43.688 42.059 -0.018 0.000 1.334 425 L HN -0.149 nan 8.230 nan 0.000 0.407 426 L N 4.472 125.722 121.223 0.045 0.000 2.282 426 L HA 0.611 4.981 4.340 0.050 0.000 0.288 426 L C -1.327 175.617 176.870 0.123 0.000 1.033 426 L CA -0.008 54.880 54.840 0.081 0.000 0.807 426 L CB 1.203 43.277 42.059 0.025 0.000 1.209 426 L HN 0.605 nan 8.230 nan 0.000 0.423 427 F N 5.756 125.716 119.950 0.016 0.000 2.420 427 F HA 0.715 5.271 4.527 0.048 0.000 0.342 427 F C -0.925 174.891 175.800 0.027 0.000 1.113 427 F CA -0.536 57.468 58.000 0.007 0.000 1.059 427 F CB 1.388 40.378 39.000 -0.017 0.000 1.128 427 F HN 0.225 nan 8.300 nan 0.000 0.475 428 V N 4.878 124.293 119.914 -0.832 0.000 2.495 428 V HA 0.165 4.315 4.120 0.050 0.000 0.298 428 V C -0.866 174.664 176.094 -0.939 0.000 1.031 428 V CA -0.901 61.032 62.300 -0.611 0.000 0.871 428 V CB 1.668 33.313 31.823 -0.296 0.000 0.988 428 V HN 0.692 nan 8.190 nan 0.000 0.432 429 D N 3.658 123.784 120.400 -0.457 0.000 2.455 429 D HA 0.517 5.187 4.640 0.050 0.000 0.234 429 D C 0.349 176.585 176.300 -0.108 0.000 1.224 429 D CA 1.174 55.072 54.000 -0.170 0.000 0.999 429 D CB -0.129 40.741 40.800 0.117 0.000 1.072 429 D HN 0.924 nan 8.370 nan 0.000 0.514 430 G N 0.713 109.422 108.800 -0.152 0.000 2.324 430 G HA2 0.467 4.457 3.960 0.050 0.000 0.293 430 G HA3 0.467 4.457 3.960 0.050 0.000 0.293 430 G C -0.092 174.754 174.900 -0.090 0.000 1.297 430 G CA -0.401 44.659 45.100 -0.066 0.000 0.853 430 G HN 0.546 nan 8.290 nan 0.000 0.535 431 G N -1.266 107.509 108.800 -0.042 0.000 2.782 431 G HA2 0.522 4.513 3.960 0.050 0.000 0.201 431 G HA3 0.522 4.513 3.960 0.050 0.000 0.201 431 G C 1.286 176.138 174.900 -0.080 0.000 1.374 431 G CA -0.142 44.929 45.100 -0.047 0.000 1.039 431 G HN 0.705 nan 8.290 nan 0.000 0.576 432 I N 0.869 121.396 120.570 -0.071 0.000 2.194 432 I HA -0.170 4.031 4.170 0.050 0.000 0.246 432 I C 2.931 178.934 176.117 -0.190 0.000 1.093 432 I CA 1.621 62.858 61.300 -0.105 0.000 1.355 432 I CB -0.252 37.706 38.000 -0.070 0.000 1.046 432 I HN 0.533 nan 8.210 nan 0.000 0.413 433 G N -0.461 108.208 108.800 -0.218 0.000 2.421 433 G HA2 -0.229 3.762 3.960 0.050 0.000 0.216 433 G HA3 -0.229 3.762 3.960 0.050 0.000 0.216 433 G C 1.578 175.975 174.900 -0.838 0.000 1.171 433 G CA 0.381 45.100 45.100 -0.635 0.000 0.775 433 G HN 0.384 nan 8.290 nan 0.000 0.543 434 Q N -0.218 119.352 119.800 -0.383 0.000 2.083 434 Q HA -0.019 4.351 4.340 0.050 0.000 0.198 434 Q C 2.925 178.800 176.000 -0.208 0.000 0.969 434 Q CA 1.090 56.768 55.803 -0.209 0.000 0.838 434 Q CB -0.237 28.480 28.738 -0.035 0.000 0.900 434 Q HN 0.384 nan 8.270 nan 0.000 0.436 435 V N 2.096 121.893 119.914 -0.195 0.000 2.287 435 V HA -0.277 3.873 4.120 0.050 0.000 0.248 435 V C 1.717 177.706 176.094 -0.175 0.000 1.053 435 V CA 1.940 64.141 62.300 -0.165 0.000 1.027 435 V CB -0.584 31.157 31.823 -0.137 0.000 0.646 435 V HN 0.364 nan 8.190 nan 0.000 0.447 436 N N 0.284 118.853 118.700 -0.218 0.000 2.244 436 N HA -0.057 4.714 4.740 0.050 0.000 0.183 436 N C 1.830 177.229 175.510 -0.185 0.000 1.016 436 N CA 1.433 54.364 53.050 -0.198 0.000 0.866 436 N CB -0.549 37.815 38.487 -0.206 0.000 0.980 436 N HN 0.486 nan 8.380 nan 0.000 0.430 437 A N 0.983 123.660 122.820 -0.239 0.000 1.883 437 A HA -0.045 4.305 4.320 0.050 0.000 0.217 437 A C 2.347 179.876 177.584 -0.091 0.000 1.186 437 A CA 2.050 53.991 52.037 -0.160 0.000 0.624 437 A CB -0.982 17.922 19.000 -0.161 0.000 0.822 437 A HN 0.305 nan 8.150 nan 0.000 0.444 438 A N -0.191 122.574 122.820 -0.091 0.000 1.902 438 A HA -0.095 4.255 4.320 0.050 0.000 0.217 438 A C 2.140 179.689 177.584 -0.058 0.000 1.181 438 A CA 1.583 53.588 52.037 -0.054 0.000 0.623 438 A CB -0.632 18.336 19.000 -0.053 0.000 0.818 438 A HN 0.504 nan 8.150 nan 0.000 0.443 439 I N -0.453 120.066 120.570 -0.085 0.000 2.226 439 I HA -0.273 3.928 4.170 0.050 0.000 0.245 439 I C 2.505 178.581 176.117 -0.070 0.000 1.100 439 I CA 1.707 62.955 61.300 -0.086 0.000 1.374 439 I CB -0.429 37.504 38.000 -0.112 0.000 1.057 439 I HN 0.428 nan 8.210 nan 0.000 0.413 440 E N 0.862 121.020 120.200 -0.070 0.000 2.077 440 E HA -0.211 4.169 4.350 0.050 0.000 0.193 440 E C 2.346 178.927 176.600 -0.033 0.000 0.989 440 E CA 1.278 57.647 56.400 -0.052 0.000 0.800 440 E CB -0.223 29.444 29.700 -0.054 0.000 0.746 440 E HN 0.521 nan 8.360 nan 0.000 0.452 441 A N 1.074 123.878 122.820 -0.027 0.000 1.902 441 A HA -0.167 4.183 4.320 0.050 0.000 0.217 441 A C 2.180 179.763 177.584 -0.001 0.000 1.181 441 A CA 1.090 53.122 52.037 -0.007 0.000 0.623 441 A CB -0.602 18.399 19.000 0.001 0.000 0.818 441 A HN 0.128 nan 8.150 nan 0.000 0.443 442 L N -0.479 120.737 121.223 -0.012 0.000 2.017 442 L HA -0.207 4.163 4.340 0.050 0.000 0.208 442 L C 2.606 179.465 176.870 -0.019 0.000 1.073 442 L CA 1.618 56.448 54.840 -0.017 0.000 0.745 442 L CB -0.445 41.584 42.059 -0.051 0.000 0.894 442 L HN 0.340 nan 8.230 nan 0.000 0.432 443 K N 0.126 120.509 120.400 -0.028 0.000 2.009 443 K HA -0.289 4.061 4.320 0.050 0.000 0.210 443 K C 1.977 178.569 176.600 -0.014 0.000 1.049 443 K CA 1.907 58.178 56.287 -0.025 0.000 0.929 443 K CB -0.373 32.108 32.500 -0.032 0.000 0.714 443 K HN 0.332 nan 8.250 nan 0.000 0.440 444 E N 1.416 121.610 120.200 -0.011 0.000 2.187 444 E HA -0.202 4.178 4.350 0.050 0.000 0.199 444 E C 1.687 178.290 176.600 0.004 0.000 1.004 444 E CA 1.418 57.816 56.400 -0.003 0.000 0.813 444 E CB -0.120 29.579 29.700 -0.002 0.000 0.736 444 E HN 0.524 nan 8.360 nan 0.000 0.468 445 I N -4.142 116.433 120.570 0.009 0.000 3.904 445 I HA 0.429 4.629 4.170 0.050 0.000 0.333 445 I C 0.986 177.112 176.117 0.014 0.000 1.361 445 I CA 0.255 61.566 61.300 0.018 0.000 1.116 445 I CB 0.406 38.427 38.000 0.036 0.000 1.028 445 I HN 0.125 nan 8.210 nan 0.000 0.398 446 G N 1.968 110.771 108.800 0.004 0.000 2.246 446 G HA2 -0.217 3.773 3.960 0.050 0.000 0.273 446 G HA3 -0.217 3.773 3.960 0.050 0.000 0.273 446 G C -0.095 174.803 174.900 -0.003 0.000 1.055 446 G CA 0.065 45.165 45.100 -0.000 0.000 0.851 446 G HN 0.443 nan 8.290 nan 0.000 0.500 447 K N -0.083 120.311 120.400 -0.010 0.000 2.350 447 K HA 0.706 5.056 4.320 0.050 0.000 0.241 447 K C -1.160 175.416 176.600 -0.041 0.000 0.994 447 K CA -0.879 55.394 56.287 -0.023 0.000 0.839 447 K CB 2.243 34.726 32.500 -0.029 0.000 1.244 447 K HN 0.164 nan 8.250 nan 0.000 0.443 448 D N 0.751 121.121 120.400 -0.050 0.000 2.855 448 D HA 0.315 4.985 4.640 0.050 0.000 0.241 448 D C -1.602 174.662 176.300 -0.060 0.000 1.277 448 D CA -0.224 53.745 54.000 -0.050 0.000 0.918 448 D CB 1.449 42.230 40.800 -0.032 0.000 1.462 448 D HN 0.495 nan 8.370 nan 0.000 0.559 449 C N 5.400 124.660 119.300 -0.068 0.000 3.006 449 C HA 0.598 5.088 4.460 0.050 0.000 0.359 449 C C -2.591 172.384 174.990 -0.026 0.000 1.103 449 C CA -1.238 57.743 59.018 -0.063 0.000 1.286 449 C CB 1.503 29.160 27.740 -0.139 0.000 1.694 449 C HN 0.468 nan 8.230 nan 0.000 0.511 450 P HA 0.336 nan 4.420 nan 0.000 0.268 450 P C -1.015 176.350 177.300 0.109 0.000 1.205 450 P CA 0.175 63.348 63.100 0.122 0.000 0.771 450 P CB 0.685 32.510 31.700 0.208 0.000 0.858 451 V N 3.457 123.456 119.914 0.142 0.000 2.588 451 V HA 0.427 4.577 4.120 0.050 0.000 0.304 451 V C 0.045 176.263 176.094 0.206 0.000 1.042 451 V CA -0.770 61.585 62.300 0.091 0.000 0.877 451 V CB 2.315 34.129 31.823 -0.015 0.000 0.996 451 V HN 0.423 nan 8.190 nan 0.000 0.425 452 V N 3.588 123.586 119.914 0.140 0.000 2.735 452 V HA 1.005 5.155 4.120 0.050 0.000 0.310 452 V C 0.201 176.263 176.094 -0.053 0.000 1.061 452 V CA 0.280 62.668 62.300 0.146 0.000 0.913 452 V CB 2.104 33.987 31.823 0.100 0.000 1.005 452 V HN 1.033 nan 8.190 nan 0.000 0.428 453 G N 4.382 113.136 108.800 -0.076 0.000 2.630 453 G HA2 0.703 4.693 3.960 0.050 0.000 0.296 453 G HA3 0.703 4.693 3.960 0.050 0.000 0.296 453 G C -1.855 173.005 174.900 -0.068 0.000 1.285 453 G CA -0.768 44.188 45.100 -0.239 0.000 0.958 453 G HN 0.769 nan 8.290 nan 0.000 0.479 454 L N 1.098 122.284 121.223 -0.061 0.000 2.349 454 L HA 0.596 4.966 4.340 0.050 0.000 0.278 454 L C 0.746 177.617 176.870 0.002 0.000 0.996 454 L CA -0.956 53.915 54.840 0.051 0.000 0.825 454 L CB 1.713 43.894 42.059 0.204 0.000 1.243 454 L HN 0.733 nan 8.230 nan 0.000 0.412 455 A N 3.850 126.663 122.820 -0.011 0.000 2.483 455 A HA 0.134 4.484 4.320 0.050 0.000 0.238 455 A C 1.045 178.641 177.584 0.019 0.000 1.070 455 A CA 0.143 52.178 52.037 -0.005 0.000 0.770 455 A CB 0.378 19.373 19.000 -0.008 0.000 1.008 455 A HN 0.903 nan 8.150 nan 0.000 0.497 456 K N 0.815 121.229 120.400 0.024 0.000 2.001 456 K HA -0.123 4.227 4.320 0.050 0.000 0.208 456 K C 1.719 178.336 176.600 0.029 0.000 1.048 456 K CA 1.546 57.852 56.287 0.033 0.000 0.932 456 K CB -0.137 32.385 32.500 0.035 0.000 0.715 456 K HN 0.626 nan 8.250 nan 0.000 0.437 457 K N 1.389 121.805 120.400 0.027 0.000 1.968 457 K HA -0.022 4.328 4.320 0.050 0.000 0.215 457 K C 1.068 177.685 176.600 0.029 0.000 1.040 457 K CA 1.155 57.458 56.287 0.025 0.000 0.959 457 K CB -0.497 32.019 32.500 0.026 0.000 0.740 457 K HN 0.220 nan 8.250 nan 0.000 0.443 458 E N 1.525 121.746 120.200 0.036 0.000 2.410 458 E HA 0.003 4.383 4.350 0.050 0.000 0.255 458 E C -0.287 176.335 176.600 0.036 0.000 1.194 458 E CA 0.097 56.524 56.400 0.043 0.000 0.955 458 E CB 0.363 30.102 29.700 0.066 0.000 0.988 458 E HN 0.189 nan 8.360 nan 0.000 0.461 459 E N 0.991 121.217 120.200 0.043 0.000 2.122 459 E HA 0.110 4.490 4.350 0.050 0.000 0.288 459 E C -0.995 175.605 176.600 0.001 0.000 1.260 459 E CA -0.042 56.379 56.400 0.035 0.000 1.344 459 E CB 0.393 30.127 29.700 0.057 0.000 1.337 459 E HN 0.197 nan 8.360 nan 0.000 0.484 460 T N 0.694 115.225 114.554 -0.040 0.000 2.795 460 T HA 0.266 4.646 4.350 0.050 0.000 0.282 460 T C 0.113 174.737 174.700 -0.127 0.000 0.980 460 T CA -0.579 61.425 62.100 -0.160 0.000 1.012 460 T CB 1.597 70.328 68.868 -0.229 0.000 0.936 460 T HN -0.035 nan 8.240 nan 0.000 0.457 461 V N 3.953 123.776 119.914 -0.151 0.000 2.546 461 V HA 0.405 4.555 4.120 0.050 0.000 0.284 461 V C 0.072 176.121 176.094 -0.074 0.000 1.050 461 V CA -0.489 61.761 62.300 -0.083 0.000 0.981 461 V CB 1.428 33.198 31.823 -0.089 0.000 0.990 461 V HN 0.638 nan 8.190 nan 0.000 0.474 462 V N 5.441 125.345 119.914 -0.017 0.000 2.540 462 V HA 0.643 4.793 4.120 0.050 0.000 0.302 462 V C -0.920 175.251 176.094 0.129 0.000 1.035 462 V CA -0.526 61.780 62.300 0.010 0.000 0.873 462 V CB 1.712 33.514 31.823 -0.037 0.000 0.992 462 V HN 0.716 nan 8.190 nan 0.000 0.428 463 F N 2.830 122.732 119.950 -0.080 0.000 2.639 463 F HA 0.402 4.959 4.527 0.049 0.000 0.326 463 F C 0.209 175.973 175.800 -0.061 0.000 1.150 463 F CA -0.814 57.145 58.000 -0.069 0.000 1.057 463 F CB 1.541 40.505 39.000 -0.059 0.000 1.300 463 F HN 0.751 nan 8.300 nan 0.000 0.486 464 E N 3.832 123.644 120.200 -0.648 0.000 2.297 464 E HA -0.352 4.028 4.350 0.050 0.000 0.228 464 E C 0.268 176.725 176.600 -0.238 0.000 1.213 464 E CA 1.022 57.107 56.400 -0.525 0.000 0.712 464 E CB -1.008 28.302 29.700 -0.649 0.000 1.202 464 E HN 0.760 nan 8.360 nan 0.000 0.376 465 N N -0.822 117.773 118.700 -0.174 0.000 2.878 465 N HA -0.195 4.575 4.740 0.050 0.000 0.247 465 N C -0.779 174.692 175.510 -0.065 0.000 1.021 465 N CA 1.946 54.930 53.050 -0.110 0.000 0.873 465 N CB -0.273 38.152 38.487 -0.104 0.000 1.128 465 N HN 0.453 nan 8.380 nan 0.000 0.571 466 R N 0.300 120.773 120.500 -0.046 0.000 2.778 466 R HA 0.442 4.812 4.340 0.050 0.000 0.277 466 R C -0.466 175.833 176.300 -0.001 0.000 0.977 466 R CA -0.743 55.353 56.100 -0.007 0.000 0.950 466 R CB 1.369 31.678 30.300 0.014 0.000 1.165 466 R HN 0.205 nan 8.270 nan 0.000 0.474 467 E N 1.957 122.157 120.200 -0.001 0.000 2.277 467 E HA 0.321 4.701 4.350 0.050 0.000 0.274 467 E C -0.514 176.047 176.600 -0.065 0.000 1.022 467 E CA -0.331 56.026 56.400 -0.071 0.000 0.853 467 E CB 1.472 31.134 29.700 -0.064 0.000 1.086 467 E HN 0.307 nan 8.360 nan 0.000 0.397 468 I N 2.715 123.185 120.570 -0.167 0.000 2.410 468 I HA 0.165 4.365 4.170 0.050 0.000 0.286 468 I C -0.478 175.490 176.117 -0.248 0.000 1.009 468 I CA -0.588 60.641 61.300 -0.119 0.000 1.111 468 I CB 1.098 39.048 38.000 -0.082 0.000 1.262 468 I HN 0.372 nan 8.210 nan 0.000 0.443 469 H N 7.444 126.496 119.070 -0.031 0.000 2.685 469 H HA 0.433 5.019 4.556 0.050 0.000 0.286 469 H C -0.454 174.846 175.328 -0.047 0.000 1.102 469 H CA -0.442 55.591 56.048 -0.026 0.000 1.254 469 H CB 1.090 30.846 29.762 -0.009 0.000 1.397 469 H HN 0.356 nan 8.280 nan 0.000 0.473 470 L N 4.367 125.578 121.223 -0.020 0.000 2.421 470 L HA 0.307 4.677 4.340 0.050 0.000 0.263 470 L C -1.696 175.196 176.870 0.037 0.000 1.122 470 L CA -2.016 52.779 54.840 -0.075 0.000 0.804 470 L CB 0.404 42.316 42.059 -0.244 0.000 1.150 470 L HN 0.338 nan 8.230 nan 0.000 0.457 471 P HA -0.037 nan 4.420 nan 0.000 0.269 471 P C 0.476 177.861 177.300 0.141 0.000 1.215 471 P CA -0.127 63.046 63.100 0.122 0.000 0.780 471 P CB 0.329 32.106 31.700 0.129 0.000 0.898 472 H N 2.582 121.687 119.070 0.058 0.000 2.390 472 H HA -0.187 4.399 4.556 0.049 0.000 0.298 472 H C 0.100 175.457 175.328 0.049 0.000 1.106 472 H CA 2.192 58.267 56.048 0.046 0.000 1.297 472 H CB 0.025 29.806 29.762 0.032 0.000 1.375 472 H HN 0.388 nan 8.280 nan 0.000 0.509 473 D N -0.622 119.656 120.400 -0.204 0.000 2.325 473 D HA -0.014 4.656 4.640 0.050 0.000 0.225 473 D C 0.635 176.877 176.300 -0.096 0.000 1.096 473 D CA -0.288 53.561 54.000 -0.252 0.000 0.844 473 D CB -0.735 39.974 40.800 -0.151 0.000 0.925 473 D HN 0.341 nan 8.370 nan 0.000 0.513 474 H N 1.857 120.866 119.070 -0.102 0.000 2.886 474 H HA 0.030 4.616 4.556 0.050 0.000 0.329 474 H C -1.382 173.895 175.328 -0.085 0.000 1.044 474 H CA -1.205 54.801 56.048 -0.069 0.000 1.456 474 H CB 1.511 31.247 29.762 -0.044 0.000 1.464 474 H HN -0.150 nan 8.280 nan 0.000 0.573 475 P HA -0.184 nan 4.420 nan 0.000 0.216 475 P C 1.687 178.981 177.300 -0.009 0.000 1.150 475 P CA 0.773 63.792 63.100 -0.135 0.000 0.843 475 P CB 0.313 31.890 31.700 -0.205 0.000 0.787 476 V N -0.449 119.578 119.914 0.188 0.000 2.453 476 V HA -0.180 3.970 4.120 0.050 0.000 0.247 476 V C 2.536 178.648 176.094 0.031 0.000 1.048 476 V CA 1.253 63.619 62.300 0.110 0.000 1.049 476 V CB -1.200 30.706 31.823 0.137 0.000 0.672 476 V HN 0.026 nan 8.190 nan 0.000 0.457 477 L N 0.237 121.507 121.223 0.079 0.000 2.046 477 L HA -0.108 4.262 4.340 0.050 0.000 0.208 477 L C 2.583 179.432 176.870 -0.034 0.000 1.077 477 L CA 1.902 56.743 54.840 0.002 0.000 0.747 477 L CB -0.760 41.309 42.059 0.018 0.000 0.896 477 L HN 0.160 nan 8.230 nan 0.000 0.432 478 R N -0.487 119.986 120.500 -0.045 0.000 2.096 478 R HA -0.109 4.261 4.340 0.050 0.000 0.235 478 R C 2.238 178.474 176.300 -0.107 0.000 1.127 478 R CA 1.605 57.658 56.100 -0.079 0.000 0.968 478 R CB -1.416 28.830 30.300 -0.090 0.000 0.861 478 R HN 0.474 nan 8.270 nan 0.000 0.440 479 L N 0.327 121.477 121.223 -0.123 0.000 2.027 479 L HA -0.094 4.276 4.340 0.050 0.000 0.206 479 L C 2.009 178.725 176.870 -0.256 0.000 1.074 479 L CA 1.303 56.028 54.840 -0.192 0.000 0.745 479 L CB -0.238 41.709 42.059 -0.187 0.000 0.898 479 L HN 0.084 nan 8.230 nan 0.000 0.433 480 L N -1.012 120.088 121.223 -0.205 0.000 2.083 480 L HA -0.215 4.155 4.340 0.050 0.000 0.209 480 L C 2.472 179.198 176.870 -0.240 0.000 1.083 480 L CA 0.917 55.613 54.840 -0.240 0.000 0.752 480 L CB -0.655 41.364 42.059 -0.066 0.000 0.899 480 L HN 0.147 nan 8.230 nan 0.000 0.433 481 V N -0.506 119.329 119.914 -0.132 0.000 2.407 481 V HA -0.313 3.837 4.120 0.050 0.000 0.248 481 V C 2.487 178.508 176.094 -0.121 0.000 1.055 481 V CA 1.678 63.925 62.300 -0.088 0.000 1.049 481 V CB -0.554 31.245 31.823 -0.041 0.000 0.662 481 V HN 0.500 nan 8.190 nan 0.000 0.455 482 Q N -0.544 119.161 119.800 -0.159 0.000 2.096 482 Q HA -0.189 4.182 4.340 0.050 0.000 0.204 482 Q C 2.282 178.174 176.000 -0.180 0.000 0.982 482 Q CA 1.912 57.629 55.803 -0.144 0.000 0.850 482 Q CB -0.246 28.382 28.738 -0.183 0.000 0.901 482 Q HN 0.598 nan 8.270 nan 0.000 0.422 483 I N 0.174 120.492 120.570 -0.420 0.000 2.179 483 I HA -0.302 3.898 4.170 0.050 0.000 0.242 483 I C 2.654 178.536 176.117 -0.392 0.000 1.088 483 I CA 1.145 62.103 61.300 -0.569 0.000 1.357 483 I CB -0.327 37.059 38.000 -1.024 0.000 1.051 483 I HN 0.170 nan 8.210 nan 0.000 0.409 484 R N 1.093 121.344 120.500 -0.416 0.000 2.091 484 R HA -0.219 4.152 4.340 0.050 0.000 0.238 484 R C 1.819 178.170 176.300 0.085 0.000 1.136 484 R CA 2.162 58.242 56.100 -0.034 0.000 0.959 484 R CB -0.213 30.149 30.300 0.104 0.000 0.856 484 R HN 0.285 nan 8.270 nan 0.000 0.437 485 D N 0.063 120.491 120.400 0.046 0.000 2.144 485 D HA -0.173 4.497 4.640 0.050 0.000 0.199 485 D C 1.752 178.158 176.300 0.178 0.000 0.984 485 D CA 1.304 55.370 54.000 0.111 0.000 0.834 485 D CB -0.139 40.703 40.800 0.069 0.000 0.955 485 D HN 0.334 nan 8.370 nan 0.000 0.465 486 E N 0.075 120.380 120.200 0.175 0.000 2.107 486 E HA -0.081 4.300 4.350 0.050 0.000 0.191 486 E C 1.810 178.539 176.600 0.214 0.000 0.982 486 E CA 1.279 57.807 56.400 0.214 0.000 0.809 486 E CB -0.285 29.587 29.700 0.286 0.000 0.756 486 E HN 0.097 nan 8.360 nan 0.000 0.459 487 T N -0.597 114.081 114.554 0.206 0.000 2.746 487 T HA -0.185 4.195 4.350 0.050 0.000 0.267 487 T C 1.570 176.412 174.700 0.237 0.000 1.039 487 T CA 1.667 63.900 62.100 0.222 0.000 1.142 487 T CB -0.623 68.407 68.868 0.270 0.000 0.866 487 T HN 0.419 nan 8.240 nan 0.000 0.444 488 H N 1.316 120.475 119.070 0.148 0.000 2.321 488 H HA 0.054 4.635 4.556 0.043 0.000 0.300 488 H C 2.527 177.928 175.328 0.122 0.000 1.087 488 H CA 1.505 57.624 56.048 0.118 0.000 1.319 488 H CB -0.018 29.804 29.762 0.101 0.000 1.379 488 H HN 0.143 nan 8.280 nan 0.000 0.501 489 R N -0.953 119.645 120.500 0.163 0.000 2.096 489 R HA -0.175 4.196 4.340 0.050 0.000 0.240 489 R C 2.211 178.601 176.300 0.149 0.000 1.139 489 R CA 1.703 57.876 56.100 0.122 0.000 0.952 489 R CB -0.564 29.846 30.300 0.183 0.000 0.854 489 R HN 0.342 nan 8.270 nan 0.000 0.436 490 F N 1.223 121.209 119.950 0.060 0.000 2.113 490 F HA -0.110 4.452 4.527 0.059 0.000 0.297 490 F C 2.243 178.061 175.800 0.030 0.000 1.103 490 F CA 1.082 59.129 58.000 0.077 0.000 1.248 490 F CB -0.678 38.374 39.000 0.087 0.000 0.999 490 F HN -0.002 nan 8.300 nan 0.000 0.475 491 A N -0.058 122.685 122.820 -0.128 0.000 1.892 491 A HA -0.194 4.156 4.320 0.050 0.000 0.218 491 A C 2.368 179.833 177.584 -0.198 0.000 1.188 491 A CA 2.295 54.196 52.037 -0.227 0.000 0.631 491 A CB -1.474 17.456 19.000 -0.117 0.000 0.822 491 A HN 0.264 nan 8.150 nan 0.000 0.447 492 V N 0.988 120.777 119.914 -0.208 0.000 2.515 492 V HA -0.206 3.944 4.120 0.050 0.000 0.250 492 V C 2.848 178.899 176.094 -0.072 0.000 1.058 492 V CA 2.192 64.389 62.300 -0.171 0.000 1.064 492 V CB -0.708 30.950 31.823 -0.275 0.000 0.675 492 V HN 0.842 nan 8.190 nan 0.000 0.461 493 S N -0.880 114.788 115.700 -0.053 0.000 2.507 493 S HA -0.227 4.273 4.470 0.050 0.000 0.235 493 S C 1.864 176.437 174.600 -0.046 0.000 0.988 493 S CA 1.022 59.216 58.200 -0.010 0.000 0.944 493 S CB -0.748 62.496 63.200 0.073 0.000 0.762 493 S HN 0.654 nan 8.310 nan 0.000 0.526 494 Y N 2.834 122.985 120.300 -0.249 0.000 2.193 494 Y HA -0.105 4.470 4.550 0.041 0.000 0.285 494 Y C 0.520 176.176 175.900 -0.408 0.000 1.166 494 Y CA 1.477 59.369 58.100 -0.348 0.000 1.181 494 Y CB -0.275 37.944 38.460 -0.403 0.000 0.976 494 Y HN 0.549 nan 8.280 nan 0.000 0.520 495 H N -0.670 118.292 119.070 -0.180 0.000 3.021 495 H HA 0.300 4.883 4.556 0.044 0.000 0.293 495 H C 0.803 176.076 175.328 -0.092 0.000 1.244 495 H CA -0.389 55.530 56.048 -0.215 0.000 1.596 495 H CB 0.691 30.303 29.762 -0.251 0.000 1.720 495 H HN 0.201 nan 8.280 nan 0.000 0.537 496 R N 1.509 122.032 120.500 0.038 0.000 2.153 496 R HA 0.043 4.414 4.340 0.050 0.000 0.218 496 R C 1.066 177.379 176.300 0.022 0.000 1.072 496 R CA 0.690 56.808 56.100 0.030 0.000 0.990 496 R CB 0.192 30.507 30.300 0.025 0.000 0.889 496 R HN 0.263 nan 8.270 nan 0.000 0.452 497 K N 1.176 121.586 120.400 0.017 0.000 1.985 497 K HA -0.025 4.325 4.320 0.050 0.000 0.210 497 K C 0.616 177.190 176.600 -0.043 0.000 1.047 497 K CA 1.152 57.432 56.287 -0.012 0.000 0.932 497 K CB 0.045 32.531 32.500 -0.024 0.000 0.716 497 K HN 0.123 nan 8.250 nan 0.000 0.439 498 R N 1.142 121.584 120.500 -0.097 0.000 2.608 498 R HA 0.165 4.535 4.340 0.050 0.000 0.277 498 R C 0.560 176.826 176.300 -0.056 0.000 1.341 498 R CA 0.166 56.181 56.100 -0.141 0.000 1.199 498 R CB 0.507 30.591 30.300 -0.360 0.000 1.156 498 R HN 0.250 nan 8.270 nan 0.000 0.558 499 R N 0.406 120.891 120.500 -0.025 0.000 1.665 499 R HA -0.098 4.272 4.340 0.050 0.000 0.028 499 R C 0.861 177.163 176.300 0.003 0.000 0.822 499 R CA 0.072 56.172 56.100 -0.000 0.000 3.520 499 R CB -0.239 30.073 30.300 0.021 0.000 0.749 499 R HN 0.347 nan 8.270 nan 0.000 0.579 500 E N 1.534 121.736 120.200 0.004 0.000 2.051 500 E HA -0.152 4.228 4.350 0.050 0.000 0.192 500 E C 1.509 178.114 176.600 0.007 0.000 0.991 500 E CA 1.408 57.814 56.400 0.009 0.000 0.799 500 E CB 0.077 29.785 29.700 0.013 0.000 0.748 500 E HN 0.151 nan 8.360 nan 0.000 0.449 501 K N 0.708 121.107 120.400 -0.002 0.000 2.057 501 K HA -0.158 4.192 4.320 0.050 0.000 0.207 501 K C 2.075 178.674 176.600 -0.003 0.000 1.049 501 K CA 1.293 57.580 56.287 -0.000 0.000 0.931 501 K CB 0.028 32.518 32.500 -0.017 0.000 0.714 501 K HN 0.111 nan 8.250 nan 0.000 0.440 502 E N 0.016 120.209 120.200 -0.012 0.000 2.077 502 E HA -0.140 4.240 4.350 0.050 0.000 0.193 502 E C 2.088 178.687 176.600 -0.002 0.000 0.989 502 E CA 1.151 57.545 56.400 -0.010 0.000 0.800 502 E CB 0.036 29.727 29.700 -0.014 0.000 0.746 502 E HN 0.144 nan 8.360 nan 0.000 0.452 503 S N 1.085 116.786 115.700 0.001 0.000 2.368 503 S HA -0.145 4.355 4.470 0.050 0.000 0.225 503 S C 1.926 176.527 174.600 0.002 0.000 1.030 503 S CA 0.749 58.950 58.200 0.003 0.000 0.999 503 S CB -0.220 62.983 63.200 0.006 0.000 0.844 503 S HN 0.151 nan 8.310 nan 0.000 0.459 504 L N 2.410 123.636 121.223 0.005 0.000 2.012 504 L HA -0.058 4.312 4.340 0.050 0.000 0.210 504 L C 2.293 179.166 176.870 0.005 0.000 1.073 504 L CA 1.898 56.742 54.840 0.005 0.000 0.748 504 L CB -0.714 41.358 42.059 0.023 0.000 0.891 504 L HN 0.191 nan 8.230 nan 0.000 0.431 505 R N -0.868 119.637 120.500 0.008 0.000 2.080 505 R HA -0.208 4.162 4.340 0.050 0.000 0.236 505 R C 2.494 178.794 176.300 0.001 0.000 1.137 505 R CA 1.834 57.938 56.100 0.007 0.000 0.943 505 R CB -0.786 29.517 30.300 0.004 0.000 0.846 505 R HN 0.517 nan 8.270 nan 0.000 0.431 506 S N -0.559 115.141 115.700 -0.000 0.000 2.381 506 S HA -0.162 4.338 4.470 0.050 0.000 0.230 506 S C 1.844 176.442 174.600 -0.003 0.000 1.052 506 S CA 1.808 60.008 58.200 -0.002 0.000 1.068 506 S CB -0.270 62.930 63.200 -0.001 0.000 0.918 506 S HN 0.301 nan 8.310 nan 0.000 0.448 507 V N 1.702 121.612 119.914 -0.006 0.000 2.379 507 V HA -0.038 4.112 4.120 0.050 0.000 0.245 507 V C 2.321 178.408 176.094 -0.012 0.000 1.044 507 V CA 1.559 63.852 62.300 -0.011 0.000 1.036 507 V CB -0.625 31.188 31.823 -0.017 0.000 0.664 507 V HN 0.479 nan 8.190 nan 0.000 0.453 508 L N -0.004 121.214 121.223 -0.009 0.000 2.187 508 L HA -0.192 4.178 4.340 0.050 0.000 0.213 508 L C 2.124 178.992 176.870 -0.003 0.000 1.100 508 L CA 1.242 56.079 54.840 -0.006 0.000 0.765 508 L CB -0.720 41.341 42.059 0.004 0.000 0.904 508 L HN 0.366 nan 8.230 nan 0.000 0.437 509 D N -0.123 120.276 120.400 -0.002 0.000 2.310 509 D HA -0.121 4.549 4.640 0.050 0.000 0.212 509 D C 1.604 177.902 176.300 -0.003 0.000 0.965 509 D CA 0.760 54.759 54.000 -0.002 0.000 0.879 509 D CB -0.153 40.647 40.800 -0.001 0.000 0.921 509 D HN 0.348 nan 8.370 nan 0.000 0.510 510 N N 0.063 118.760 118.700 -0.005 0.000 2.412 510 N HA -0.010 4.760 4.740 0.050 0.000 0.184 510 N C -0.039 175.467 175.510 -0.007 0.000 1.101 510 N CA 0.066 53.112 53.050 -0.006 0.000 0.881 510 N CB 1.135 39.617 38.487 -0.007 0.000 0.969 510 N HN 0.014 nan 8.380 nan 0.000 0.459 511 V N 4.782 124.691 119.914 -0.007 0.000 2.405 511 V HA 0.137 4.287 4.120 0.050 0.000 0.264 511 V C -1.940 174.151 176.094 -0.005 0.000 1.048 511 V CA -1.347 60.948 62.300 -0.008 0.000 0.966 511 V CB 0.691 32.509 31.823 -0.009 0.000 1.015 511 V HN 0.027 nan 8.190 nan 0.000 0.477 512 P HA 0.161 nan 4.420 nan 0.000 0.267 512 P C 0.847 178.145 177.300 -0.003 0.000 1.209 512 P CA 0.841 63.939 63.100 -0.003 0.000 0.763 512 P CB 0.826 32.523 31.700 -0.004 0.000 0.816 513 G N 3.358 112.157 108.800 -0.002 0.000 2.176 513 G HA2 -0.317 3.673 3.960 0.050 0.000 0.252 513 G HA3 -0.317 3.673 3.960 0.050 0.000 0.252 513 G C 0.575 175.475 174.900 -0.000 0.000 1.024 513 G CA 0.246 45.346 45.100 -0.001 0.000 0.755 513 G HN 0.591 nan 8.290 nan 0.000 0.507 514 I N 0.257 120.827 120.570 0.000 0.000 2.277 514 I HA 0.395 4.596 4.170 0.050 0.000 0.243 514 I C 1.558 177.677 176.117 0.003 0.000 1.094 514 I CA 2.081 63.382 61.300 0.002 0.000 1.393 514 I CB 0.044 38.046 38.000 0.004 0.000 1.078 514 I HN 1.507 nan 8.210 nan 0.000 0.417 515 G N 0.489 109.291 108.800 0.003 0.000 2.733 515 G HA2 -0.170 3.820 3.960 0.050 0.000 0.686 515 G HA3 -0.170 3.820 3.960 0.050 0.000 0.686 515 G C -1.956 172.946 174.900 0.004 0.000 1.373 515 G CA -0.234 44.867 45.100 0.003 0.000 0.838 515 G HN 0.219 nan 8.290 nan 0.000 0.588 516 P HA -0.064 nan 4.420 nan 0.000 0.217 516 P C 2.054 179.358 177.300 0.006 0.000 1.150 516 P CA 1.497 64.600 63.100 0.004 0.000 0.832 516 P CB 0.156 31.857 31.700 0.002 0.000 0.787 517 I N -0.265 120.308 120.570 0.005 0.000 2.233 517 I HA -0.151 4.050 4.170 0.050 0.000 0.243 517 I C 2.885 179.006 176.117 0.008 0.000 1.093 517 I CA 1.307 62.610 61.300 0.004 0.000 1.380 517 I CB -0.458 37.542 38.000 0.001 0.000 1.067 517 I HN -0.207 nan 8.210 nan 0.000 0.413 518 R N 0.531 121.036 120.500 0.008 0.000 2.092 518 R HA -0.143 4.227 4.340 0.050 0.000 0.231 518 R C 2.307 178.621 176.300 0.025 0.000 1.119 518 R CA 1.046 57.154 56.100 0.012 0.000 0.970 518 R CB -0.227 30.079 30.300 0.009 0.000 0.864 518 R HN 0.260 nan 8.270 nan 0.000 0.440 519 K N 1.241 121.654 120.400 0.022 0.000 2.009 519 K HA -0.233 4.117 4.320 0.050 0.000 0.210 519 K C 2.076 178.699 176.600 0.038 0.000 1.049 519 K CA 1.709 58.013 56.287 0.028 0.000 0.929 519 K CB -0.024 32.486 32.500 0.017 0.000 0.714 519 K HN -0.046 nan 8.250 nan 0.000 0.440 520 K N 0.932 121.347 120.400 0.026 0.000 2.063 520 K HA -0.185 4.165 4.320 0.050 0.000 0.208 520 K C 1.900 178.522 176.600 0.037 0.000 1.048 520 K CA 1.720 58.023 56.287 0.026 0.000 0.928 520 K CB 0.063 32.571 32.500 0.013 0.000 0.713 520 K HN 0.063 nan 8.250 nan 0.000 0.442 521 K N 0.377 120.796 120.400 0.032 0.000 2.063 521 K HA -0.152 4.198 4.320 0.050 0.000 0.208 521 K C 2.110 178.751 176.600 0.068 0.000 1.048 521 K CA 1.510 57.816 56.287 0.031 0.000 0.928 521 K CB -0.141 32.363 32.500 0.007 0.000 0.713 521 K HN 0.194 nan 8.250 nan 0.000 0.442 522 L N 0.525 121.814 121.223 0.110 0.000 2.093 522 L HA -0.145 4.225 4.340 0.050 0.000 0.208 522 L C 2.280 179.323 176.870 0.289 0.000 1.085 522 L CA 0.936 55.924 54.840 0.247 0.000 0.755 522 L CB -0.273 41.917 42.059 0.218 0.000 0.904 522 L HN 0.153 nan 8.230 nan 0.000 0.435 523 I N -0.744 119.921 120.570 0.158 0.000 2.286 523 I HA -0.200 4.001 4.170 0.050 0.000 0.245 523 I C 2.514 178.691 176.117 0.100 0.000 1.104 523 I CA 0.908 62.282 61.300 0.124 0.000 1.397 523 I CB -0.194 37.844 38.000 0.064 0.000 1.072 523 I HN 0.220 nan 8.210 nan 0.000 0.417 524 E N -0.150 120.093 120.200 0.071 0.000 2.107 524 E HA -0.243 4.137 4.350 0.050 0.000 0.191 524 E C 1.990 178.600 176.600 0.016 0.000 0.982 524 E CA 1.272 57.692 56.400 0.033 0.000 0.809 524 E CB -0.413 29.298 29.700 0.018 0.000 0.756 524 E HN 0.586 nan 8.360 nan 0.000 0.459 525 H N -0.723 118.284 119.070 -0.105 0.000 2.326 525 H HA -0.074 4.512 4.556 0.050 0.000 0.301 525 H C 1.607 176.729 175.328 -0.342 0.000 1.081 525 H CA 1.786 57.664 56.048 -0.283 0.000 1.334 525 H CB -0.035 29.452 29.762 -0.460 0.000 1.385 525 H HN 0.030 nan 8.280 nan 0.000 0.504 526 F N -1.009 119.010 119.950 0.115 0.000 2.374 526 F HA 0.191 4.747 4.527 0.049 0.000 0.291 526 F C 2.500 178.298 175.800 -0.003 0.000 1.084 526 F CA 0.961 58.990 58.000 0.048 0.000 1.413 526 F CB -0.199 38.860 39.000 0.098 0.000 1.099 526 F HN 0.453 nan 8.300 nan 0.000 0.534 527 G N -0.135 108.767 108.800 0.169 0.000 2.507 527 G HA2 -0.323 3.667 3.960 0.050 0.000 0.240 527 G HA3 -0.323 3.667 3.960 0.050 0.000 0.240 527 G C 0.453 175.402 174.900 0.080 0.000 1.119 527 G CA 0.666 45.817 45.100 0.084 0.000 0.664 527 G HN 0.796 nan 8.290 nan 0.000 0.516 528 S N -1.458 114.305 115.700 0.106 0.000 2.625 528 S HA 0.707 5.207 4.470 0.050 0.000 0.271 528 S C 0.855 175.478 174.600 0.038 0.000 1.161 528 S CA -0.074 58.162 58.200 0.059 0.000 0.820 528 S CB 1.383 64.608 63.200 0.043 0.000 1.137 528 S HN 0.513 nan 8.310 nan 0.000 0.470 529 L N 0.979 122.205 121.223 0.006 0.000 2.042 529 L HA -0.071 4.299 4.340 0.050 0.000 0.210 529 L C 2.869 179.721 176.870 -0.029 0.000 1.076 529 L CA 2.105 56.928 54.840 -0.027 0.000 0.749 529 L CB -0.526 41.521 42.059 -0.020 0.000 0.893 529 L HN 0.985 nan 8.230 nan 0.000 0.432 530 E N 0.335 120.534 120.200 -0.001 0.000 2.058 530 E HA -0.256 4.124 4.350 0.050 0.000 0.194 530 E C 1.953 178.561 176.600 0.014 0.000 0.997 530 E CA 1.623 58.026 56.400 0.005 0.000 0.801 530 E CB 0.086 29.797 29.700 0.018 0.000 0.746 530 E HN 0.448 nan 8.360 nan 0.000 0.450 531 N N 0.770 119.499 118.700 0.049 0.000 2.084 531 N HA -0.167 4.603 4.740 0.050 0.000 0.190 531 N C 2.034 177.574 175.510 0.050 0.000 1.030 531 N CA 1.199 54.319 53.050 0.118 0.000 0.849 531 N CB -0.397 38.216 38.487 0.211 0.000 1.012 531 N HN 0.311 nan 8.380 nan 0.000 0.423 532 I N 1.183 121.654 120.570 -0.165 0.000 2.315 532 I HA -0.169 4.031 4.170 0.050 0.000 0.248 532 I C 2.027 177.921 176.117 -0.372 0.000 1.117 532 I CA 0.959 61.837 61.300 -0.703 0.000 1.404 532 I CB 0.105 37.634 38.000 -0.786 0.000 1.071 532 I HN 0.044 nan 8.210 nan 0.000 0.419 533 R N 0.143 120.536 120.500 -0.180 0.000 2.189 533 R HA -0.111 4.259 4.340 0.050 0.000 0.223 533 R C 2.302 178.566 176.300 -0.059 0.000 1.092 533 R CA 1.403 57.440 56.100 -0.105 0.000 0.989 533 R CB -0.317 29.945 30.300 -0.064 0.000 0.876 533 R HN 0.493 nan 8.270 nan 0.000 0.457 534 S N -0.001 115.681 115.700 -0.030 0.000 2.561 534 S HA 0.112 4.612 4.470 0.050 0.000 0.225 534 S C 0.801 175.422 174.600 0.035 0.000 0.977 534 S CA 0.076 58.284 58.200 0.014 0.000 0.926 534 S CB 0.209 63.436 63.200 0.045 0.000 0.769 534 S HN 0.239 nan 8.310 nan 0.000 0.533 535 A N 2.001 124.829 122.820 0.013 0.000 2.293 535 A HA 0.692 5.042 4.320 0.050 0.000 0.302 535 A C 0.552 178.161 177.584 0.041 0.000 1.119 535 A CA -0.279 51.809 52.037 0.085 0.000 0.823 535 A CB 0.778 19.884 19.000 0.176 0.000 1.097 535 A HN 0.645 nan 8.150 nan 0.000 0.491 536 S N 1.047 116.789 115.700 0.071 0.000 2.614 536 S HA 0.255 4.755 4.470 0.050 0.000 0.265 536 S C 1.051 175.674 174.600 0.039 0.000 1.303 536 S CA -0.042 58.184 58.200 0.044 0.000 1.000 536 S CB 0.522 63.750 63.200 0.047 0.000 0.935 536 S HN 1.200 nan 8.310 nan 0.000 0.551 537 L N 0.919 122.154 121.223 0.020 0.000 2.043 537 L HA -0.075 4.295 4.340 0.050 0.000 0.212 537 L C 2.269 179.155 176.870 0.026 0.000 1.075 537 L CA 2.063 56.912 54.840 0.015 0.000 0.752 537 L CB -1.075 40.988 42.059 0.007 0.000 0.891 537 L HN 0.853 nan 8.230 nan 0.000 0.432 538 E N -0.463 119.755 120.200 0.029 0.000 2.106 538 E HA -0.232 4.148 4.350 0.050 0.000 0.192 538 E C 2.095 178.716 176.600 0.035 0.000 0.984 538 E CA 1.312 57.728 56.400 0.026 0.000 0.806 538 E CB -0.140 29.574 29.700 0.022 0.000 0.750 538 E HN 0.692 nan 8.360 nan 0.000 0.458 539 E N 0.498 120.738 120.200 0.067 0.000 2.047 539 E HA -0.165 4.215 4.350 0.050 0.000 0.191 539 E C 1.966 178.625 176.600 0.097 0.000 0.987 539 E CA 0.977 57.431 56.400 0.091 0.000 0.799 539 E CB -0.097 29.714 29.700 0.185 0.000 0.752 539 E HN 0.226 nan 8.360 nan 0.000 0.449 540 I N 1.214 121.880 120.570 0.160 0.000 2.264 540 I HA -0.267 3.934 4.170 0.050 0.000 0.248 540 I C 2.587 178.738 176.117 0.057 0.000 1.111 540 I CA 1.054 62.454 61.300 0.166 0.000 1.382 540 I CB -0.328 37.717 38.000 0.074 0.000 1.060 540 I HN 0.222 nan 8.210 nan 0.000 0.418 541 A N 0.716 123.553 122.820 0.028 0.000 1.898 541 A HA -0.183 4.167 4.320 0.050 0.000 0.216 541 A C 2.404 179.979 177.584 -0.014 0.000 1.181 541 A CA 1.335 53.375 52.037 0.006 0.000 0.620 541 A CB -0.520 18.483 19.000 0.005 0.000 0.819 541 A HN 0.296 nan 8.150 nan 0.000 0.442 542 R N -0.641 119.844 120.500 -0.025 0.000 2.120 542 R HA -0.083 4.288 4.340 0.050 0.000 0.234 542 R C 1.967 178.212 176.300 -0.092 0.000 1.123 542 R CA 1.398 57.468 56.100 -0.049 0.000 0.975 542 R CB -0.456 29.815 30.300 -0.048 0.000 0.866 542 R HN 0.416 nan 8.270 nan 0.000 0.446 543 V N 1.640 121.465 119.914 -0.149 0.000 2.427 543 V HA -0.196 3.954 4.120 0.050 0.000 0.248 543 V C 2.092 178.127 176.094 -0.098 0.000 1.051 543 V CA 1.926 64.091 62.300 -0.224 0.000 1.048 543 V CB -0.335 31.273 31.823 -0.357 0.000 0.666 543 V HN 0.422 nan 8.190 nan 0.000 0.456 544 I N -2.952 117.590 120.570 -0.047 0.000 4.070 544 I HA 0.558 4.758 4.170 0.050 0.000 0.328 544 I C 1.448 177.555 176.117 -0.017 0.000 1.298 544 I CA 0.755 62.043 61.300 -0.020 0.000 1.173 544 I CB 0.294 38.295 38.000 0.002 0.000 1.051 544 I HN 0.306 nan 8.210 nan 0.000 0.409 545 G N 1.815 110.603 108.800 -0.020 0.000 2.143 545 G HA2 -0.270 3.720 3.960 0.050 0.000 0.248 545 G HA3 -0.270 3.720 3.960 0.050 0.000 0.248 545 G C 0.201 175.095 174.900 -0.009 0.000 0.991 545 G CA 0.349 45.440 45.100 -0.015 0.000 0.689 545 G HN 0.669 nan 8.290 nan 0.000 0.522 546 S N -1.091 114.605 115.700 -0.007 0.000 2.750 546 S HA 0.607 5.107 4.470 0.050 0.000 0.276 546 S C 1.242 175.841 174.600 -0.002 0.000 1.165 546 S CA 0.755 58.953 58.200 -0.004 0.000 1.047 546 S CB 1.115 64.314 63.200 -0.003 0.000 1.056 546 S HN 0.394 nan 8.310 nan 0.000 0.481 547 T N 3.519 118.072 114.554 -0.002 0.000 2.821 547 T HA -0.076 4.304 4.350 0.050 0.000 0.267 547 T C 1.619 176.318 174.700 -0.001 0.000 1.046 547 T CA 1.608 63.708 62.100 -0.000 0.000 1.139 547 T CB -0.285 68.583 68.868 -0.000 0.000 0.871 547 T HN 0.711 nan 8.240 nan 0.000 0.454 548 E N 1.046 121.245 120.200 -0.002 0.000 2.058 548 E HA -0.096 4.284 4.350 0.050 0.000 0.194 548 E C 1.962 178.560 176.600 -0.003 0.000 0.997 548 E CA 1.175 57.573 56.400 -0.003 0.000 0.801 548 E CB -0.383 29.316 29.700 -0.002 0.000 0.746 548 E HN 0.517 nan 8.360 nan 0.000 0.450 549 I N 0.103 120.671 120.570 -0.002 0.000 2.252 549 I HA -0.224 3.976 4.170 0.050 0.000 0.245 549 I C 2.378 178.493 176.117 -0.004 0.000 1.102 549 I CA 0.848 62.147 61.300 -0.003 0.000 1.385 549 I CB -0.427 37.572 38.000 -0.001 0.000 1.064 549 I HN 0.167 nan 8.210 nan 0.000 0.414 550 A N 1.167 123.986 122.820 -0.002 0.000 1.948 550 A HA -0.245 4.105 4.320 0.050 0.000 0.220 550 A C 2.397 179.975 177.584 -0.011 0.000 1.177 550 A CA 1.718 53.753 52.037 -0.003 0.000 0.636 550 A CB -0.621 18.382 19.000 0.004 0.000 0.815 550 A HN 0.361 nan 8.150 nan 0.000 0.449 551 R N -0.921 119.574 120.500 -0.008 0.000 2.075 551 R HA -0.055 4.315 4.340 0.050 0.000 0.232 551 R C 2.417 178.709 176.300 -0.013 0.000 1.126 551 R CA 1.336 57.429 56.100 -0.010 0.000 0.963 551 R CB -0.300 29.996 30.300 -0.007 0.000 0.858 551 R HN 0.491 nan 8.270 nan 0.000 0.435 552 R N 0.346 120.839 120.500 -0.012 0.000 2.120 552 R HA -0.078 4.292 4.340 0.050 0.000 0.234 552 R C 2.283 178.572 176.300 -0.018 0.000 1.123 552 R CA 1.179 57.271 56.100 -0.013 0.000 0.975 552 R CB -0.405 29.889 30.300 -0.009 0.000 0.866 552 R HN 0.087 nan 8.270 nan 0.000 0.446 553 V N 1.823 121.723 119.914 -0.022 0.000 2.261 553 V HA -0.248 3.902 4.120 0.050 0.000 0.246 553 V C 2.439 178.505 176.094 -0.046 0.000 1.047 553 V CA 1.718 63.997 62.300 -0.035 0.000 1.015 553 V CB -0.470 31.328 31.823 -0.042 0.000 0.642 553 V HN 0.280 nan 8.190 nan 0.000 0.446 554 L N -0.325 120.873 121.223 -0.043 0.000 2.042 554 L HA -0.209 4.161 4.340 0.050 0.000 0.210 554 L C 2.457 179.307 176.870 -0.033 0.000 1.076 554 L CA 1.645 56.459 54.840 -0.044 0.000 0.749 554 L CB -0.868 41.171 42.059 -0.034 0.000 0.893 554 L HN 0.375 nan 8.230 nan 0.000 0.432 555 D N 0.405 120.790 120.400 -0.025 0.000 2.106 555 D HA -0.205 4.465 4.640 0.050 0.000 0.191 555 D C 2.054 178.341 176.300 -0.021 0.000 0.997 555 D CA 1.446 55.434 54.000 -0.019 0.000 0.834 555 D CB -0.102 40.689 40.800 -0.015 0.000 0.956 555 D HN 0.174 nan 8.370 nan 0.000 0.448 556 I N 0.807 121.363 120.570 -0.024 0.000 2.454 556 I HA -0.127 4.074 4.170 0.050 0.000 0.254 556 I C 1.398 177.498 176.117 -0.028 0.000 1.156 556 I CA 0.470 61.756 61.300 -0.023 0.000 1.433 556 I CB -0.400 37.587 38.000 -0.022 0.000 1.082 556 I HN -0.037 nan 8.210 nan 0.000 0.432 557 L N 0.000 121.201 121.223 -0.037 0.000 2.949 557 L HA 0.000 4.370 4.340 0.050 0.000 0.249 557 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 557 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 557 L HN 0.000 nan 8.230 nan 0.000 0.502