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 2nrx_1_A DATA FIRST_RESID 341 DATA SEQUENCE GLRKEALEEL MKLLNMKDFP YRIEGIDISH LQGKYTVASL VVFEDGFPKK DATA SEQUENCE GDYRRYKIEQ DHPDDYESIR TVVKRRYSKH PLPNLLFVDG GIGQVNAAIE DATA SEQUENCE ALKEIGKDCP VVGLAKKEET VVFENREIHL PHDHPVLRLL VQIRDETHRF DATA SEQUENCE AVSYHRKRRE KESLRSVLDN VPGIGPIRKK KLIEHFGSLE NIRSASLEEI DATA SEQUENCE ARVIGSTEIA RRVLDIL 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 341 G HA2 0.000 nan 3.960 nan 0.000 0.244 341 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 341 G C 0.000 174.626 174.900 -0.457 0.000 0.946 341 G CA 0.000 44.598 45.100 -0.836 0.000 0.502 342 L N 1.075 122.020 121.223 -0.464 0.000 2.410 342 L HA 0.372 4.720 4.340 0.013 0.000 0.273 342 L C 0.903 177.639 176.870 -0.223 0.000 1.152 342 L CA -0.475 54.168 54.840 -0.329 0.000 0.855 342 L CB 0.477 42.301 42.059 -0.393 0.000 1.129 342 L HN 0.400 nan 8.230 nan 0.000 0.463 343 R N 2.333 122.744 120.500 -0.149 0.000 2.438 343 R HA 0.067 4.415 4.340 0.013 0.000 0.287 343 R C 1.046 177.338 176.300 -0.013 0.000 1.077 343 R CA -0.468 55.589 56.100 -0.071 0.000 1.034 343 R CB 0.866 31.131 30.300 -0.058 0.000 0.993 343 R HN 0.492 nan 8.270 nan 0.000 0.459 344 K N 2.277 122.706 120.400 0.048 0.000 2.034 344 K HA -0.288 4.040 4.320 0.013 0.000 0.214 344 K C 0.945 177.618 176.600 0.122 0.000 1.051 344 K CA 2.236 58.604 56.287 0.136 0.000 0.931 344 K CB 0.199 32.751 32.500 0.087 0.000 0.715 344 K HN 0.531 nan 8.250 nan 0.000 0.446 345 E N 0.316 120.546 120.200 0.050 0.000 2.110 345 E HA -0.160 4.198 4.350 0.013 0.000 0.193 345 E C 1.818 178.425 176.600 0.012 0.000 0.988 345 E CA 1.404 57.822 56.400 0.030 0.000 0.804 345 E CB -0.436 29.263 29.700 -0.001 0.000 0.745 345 E HN 0.457 nan 8.360 nan 0.000 0.458 346 A N 0.807 123.616 122.820 -0.018 0.000 1.929 346 A HA -0.031 4.297 4.320 0.013 0.000 0.216 346 A C 2.231 179.775 177.584 -0.067 0.000 1.176 346 A CA 0.874 52.880 52.037 -0.051 0.000 0.628 346 A CB -0.665 18.287 19.000 -0.080 0.000 0.816 346 A HN 0.208 nan 8.150 nan 0.000 0.444 347 L N -0.472 120.711 121.223 -0.067 0.000 2.042 347 L HA -0.243 4.104 4.340 0.013 0.000 0.210 347 L C 2.581 179.383 176.870 -0.114 0.000 1.076 347 L CA 1.783 56.524 54.840 -0.164 0.000 0.749 347 L CB -0.548 41.390 42.059 -0.203 0.000 0.893 347 L HN 0.485 nan 8.230 nan 0.000 0.432 348 E N -0.537 119.711 120.200 0.080 0.000 2.072 348 E HA -0.193 4.165 4.350 0.013 0.000 0.191 348 E C 2.143 178.754 176.600 0.019 0.000 0.985 348 E CA 0.809 57.276 56.400 0.112 0.000 0.801 348 E CB 0.022 29.815 29.700 0.155 0.000 0.750 348 E HN 0.380 nan 8.360 nan 0.000 0.452 349 E N 0.817 121.017 120.200 -0.000 0.000 2.110 349 E HA -0.179 4.179 4.350 0.013 0.000 0.193 349 E C 2.156 178.731 176.600 -0.041 0.000 0.988 349 E CA 0.525 56.921 56.400 -0.006 0.000 0.804 349 E CB -0.305 29.401 29.700 0.010 0.000 0.745 349 E HN 0.155 nan 8.360 nan 0.000 0.458 350 L N 0.974 122.145 121.223 -0.086 0.000 1.989 350 L HA -0.149 4.199 4.340 0.013 0.000 0.211 350 L C 2.468 179.230 176.870 -0.181 0.000 1.071 350 L CA 1.913 56.663 54.840 -0.150 0.000 0.749 350 L CB -0.631 41.312 42.059 -0.192 0.000 0.890 350 L HN 0.148 nan 8.230 nan 0.000 0.431 351 M N -0.993 118.510 119.600 -0.161 0.000 2.106 351 M HA -0.299 4.188 4.480 0.013 0.000 0.259 351 M C 2.372 178.608 176.300 -0.105 0.000 1.068 351 M CA 2.072 57.289 55.300 -0.138 0.000 1.100 351 M CB -0.229 32.319 32.600 -0.085 0.000 1.351 351 M HN 0.292 nan 8.290 nan 0.000 0.404 352 K N 0.093 120.451 120.400 -0.071 0.000 2.026 352 K HA -0.196 4.132 4.320 0.013 0.000 0.208 352 K C 1.944 178.490 176.600 -0.090 0.000 1.048 352 K CA 1.477 57.732 56.287 -0.053 0.000 0.929 352 K CB -0.300 32.188 32.500 -0.020 0.000 0.713 352 K HN 0.321 nan 8.250 nan 0.000 0.439 353 L N 1.240 122.388 121.223 -0.125 0.000 2.079 353 L HA -0.150 4.198 4.340 0.013 0.000 0.210 353 L C 1.692 178.387 176.870 -0.292 0.000 1.081 353 L CA 1.596 56.332 54.840 -0.173 0.000 0.752 353 L CB -0.092 41.850 42.059 -0.195 0.000 0.896 353 L HN 0.193 nan 8.230 nan 0.000 0.433 354 L N -1.172 119.802 121.223 -0.414 0.000 2.607 354 L HA 0.163 4.511 4.340 0.013 0.000 0.228 354 L C 0.347 177.055 176.870 -0.269 0.000 1.123 354 L CA 0.080 54.462 54.840 -0.763 0.000 0.890 354 L CB -0.572 40.905 42.059 -0.969 0.000 1.103 354 L HN 0.340 nan 8.230 nan 0.000 0.468 355 N N -0.049 118.578 118.700 -0.121 0.000 2.735 355 N HA -0.197 4.551 4.740 0.013 0.000 0.248 355 N C -0.094 175.421 175.510 0.009 0.000 1.083 355 N CA 0.331 53.373 53.050 -0.012 0.000 0.703 355 N CB -1.010 37.509 38.487 0.053 0.000 1.005 355 N HN 0.356 nan 8.380 nan 0.000 0.550 356 M N 0.531 120.113 119.600 -0.030 0.000 2.217 356 M HA 0.038 4.526 4.480 0.013 0.000 0.354 356 M C 1.750 178.059 176.300 0.016 0.000 1.225 356 M CA 0.321 55.619 55.300 -0.004 0.000 1.137 356 M CB 0.998 33.572 32.600 -0.043 0.000 1.576 356 M HN 0.180 nan 8.290 nan 0.000 0.461 357 K N 1.772 122.190 120.400 0.030 0.000 2.155 357 K HA -0.050 4.278 4.320 0.013 0.000 0.203 357 K C -0.263 176.368 176.600 0.053 0.000 1.052 357 K CA 1.077 57.386 56.287 0.036 0.000 0.948 357 K CB 0.437 32.957 32.500 0.032 0.000 0.728 357 K HN 0.607 nan 8.250 nan 0.000 0.448 358 D N -0.180 120.254 120.400 0.057 0.000 2.228 358 D HA 0.104 4.752 4.640 0.013 0.000 0.247 358 D C -0.951 175.425 176.300 0.128 0.000 0.995 358 D CA -0.618 53.439 54.000 0.095 0.000 0.903 358 D CB 0.973 41.822 40.800 0.082 0.000 1.205 358 D HN 0.008 nan 8.370 nan 0.000 0.459 359 F N 2.912 122.883 119.950 0.035 0.000 2.529 359 F HA 0.182 4.718 4.527 0.015 0.000 0.365 359 F C -1.608 174.240 175.800 0.080 0.000 1.102 359 F CA -1.565 56.466 58.000 0.052 0.000 1.271 359 F CB 0.797 39.841 39.000 0.073 0.000 1.120 359 F HN 0.064 nan 8.300 nan 0.000 0.579 360 P HA -0.016 nan 4.420 nan 0.000 0.230 360 P C -0.124 176.994 177.300 -0.304 0.000 1.791 360 P CA 0.433 63.297 63.100 -0.393 0.000 1.020 360 P CB -0.476 30.956 31.700 -0.447 0.000 1.977 361 Y N 2.606 122.915 120.300 0.016 0.000 2.184 361 Y HA -0.018 4.540 4.550 0.013 0.000 0.290 361 Y C 1.222 177.208 175.900 0.144 0.000 1.129 361 Y CA 1.104 59.353 58.100 0.248 0.000 1.144 361 Y CB 0.331 38.979 38.460 0.313 0.000 0.995 361 Y HN -0.001 nan 8.280 nan 0.000 0.513 362 R N 1.423 122.056 120.500 0.221 0.000 2.295 362 R HA 0.466 4.814 4.340 0.013 0.000 0.324 362 R C -1.743 174.613 176.300 0.094 0.000 0.968 362 R CA -0.342 55.837 56.100 0.131 0.000 0.837 362 R CB 0.367 30.796 30.300 0.216 0.000 1.133 362 R HN 0.236 nan 8.270 nan 0.000 0.450 363 I N 3.497 124.123 120.570 0.093 0.000 2.433 363 I HA 0.305 4.483 4.170 0.013 0.000 0.292 363 I C -0.273 175.945 176.117 0.169 0.000 1.001 363 I CA -0.723 60.630 61.300 0.090 0.000 1.119 363 I CB 2.187 40.185 38.000 -0.003 0.000 1.289 363 I HN 0.525 nan 8.210 nan 0.000 0.438 364 E N 3.706 124.006 120.200 0.167 0.000 2.207 364 E HA 0.681 5.039 4.350 0.013 0.000 0.270 364 E C -0.361 176.374 176.600 0.224 0.000 0.927 364 E CA -0.776 55.734 56.400 0.183 0.000 0.799 364 E CB 2.533 32.355 29.700 0.202 0.000 1.172 364 E HN 0.766 nan 8.360 nan 0.000 0.404 365 G N 1.800 110.734 108.800 0.222 0.000 2.591 365 G HA2 0.626 4.594 3.960 0.013 0.000 0.306 365 G HA3 0.626 4.594 3.960 0.013 0.000 0.306 365 G C -0.936 174.122 174.900 0.264 0.000 1.334 365 G CA -0.521 44.795 45.100 0.360 0.000 0.981 365 G HN 0.380 nan 8.290 nan 0.000 0.491 366 I N 1.760 122.474 120.570 0.239 0.000 2.436 366 I HA 0.289 4.466 4.170 0.013 0.000 0.289 366 I C -0.874 175.337 176.117 0.157 0.000 1.010 366 I CA -0.737 60.656 61.300 0.156 0.000 1.098 366 I CB 2.221 40.272 38.000 0.085 0.000 1.266 366 I HN 0.401 nan 8.210 nan 0.000 0.434 367 D N 7.434 127.938 120.400 0.173 0.000 2.192 367 D HA 0.344 4.992 4.640 0.013 0.000 0.246 367 D C -1.074 175.277 176.300 0.086 0.000 1.042 367 D CA -0.388 53.709 54.000 0.162 0.000 0.847 367 D CB 1.847 42.775 40.800 0.213 0.000 1.186 367 D HN 0.179 nan 8.370 nan 0.000 0.461 368 I N 2.560 123.173 120.570 0.071 0.000 2.355 368 I HA 0.230 4.408 4.170 0.013 0.000 0.288 368 I C -0.132 176.004 176.117 0.032 0.000 0.999 368 I CA -0.565 60.763 61.300 0.047 0.000 1.163 368 I CB 0.956 38.987 38.000 0.053 0.000 1.316 368 I HN 0.225 nan 8.210 nan 0.000 0.454 369 S N 4.662 120.369 115.700 0.011 0.000 2.536 369 S HA 0.515 4.993 4.470 0.013 0.000 0.287 369 S C -0.961 173.660 174.600 0.035 0.000 1.101 369 S CA -0.565 57.637 58.200 0.003 0.000 0.950 369 S CB 2.158 65.330 63.200 -0.046 0.000 1.056 369 S HN 0.655 nan 8.310 nan 0.000 0.481 370 H N 1.780 120.814 119.070 -0.060 0.000 2.495 370 H HA 0.596 5.162 4.556 0.016 0.000 0.348 370 H C -1.243 174.021 175.328 -0.107 0.000 1.113 370 H CA -0.695 55.310 56.048 -0.072 0.000 1.195 370 H CB 0.632 30.365 29.762 -0.049 0.000 1.521 370 H HN 0.443 nan 8.280 nan 0.000 0.509 371 L N 4.687 125.426 121.223 -0.806 0.000 2.264 371 L HA 0.246 4.594 4.340 0.013 0.000 0.287 371 L C -0.042 176.363 176.870 -0.774 0.000 1.039 371 L CA -0.984 53.474 54.840 -0.638 0.000 0.829 371 L CB 1.081 42.749 42.059 -0.651 0.000 1.211 371 L HN 0.600 nan 8.230 nan 0.000 0.427 372 Q N 2.236 121.821 119.800 -0.358 0.000 2.286 372 Q HA 0.215 4.563 4.340 0.013 0.000 0.290 372 Q C 1.139 177.039 176.000 -0.167 0.000 1.049 372 Q CA 1.440 57.169 55.803 -0.123 0.000 0.923 372 Q CB 0.736 29.478 28.738 0.006 0.000 1.183 372 Q HN 0.812 nan 8.270 nan 0.000 0.383 373 G N 3.333 112.055 108.800 -0.130 0.000 2.184 373 G HA2 -0.324 3.644 3.960 0.013 0.000 0.264 373 G HA3 -0.324 3.644 3.960 0.013 0.000 0.264 373 G C 0.465 175.284 174.900 -0.135 0.000 0.975 373 G CA 0.761 45.779 45.100 -0.137 0.000 0.642 373 G HN 0.604 nan 8.290 nan 0.000 0.536 374 K N -1.702 118.561 120.400 -0.227 0.000 2.639 374 K HA 0.532 4.860 4.320 0.013 0.000 0.242 374 K C 0.214 176.741 176.600 -0.122 0.000 1.386 374 K CA 0.600 56.737 56.287 -0.250 0.000 0.780 374 K CB 0.809 32.971 32.500 -0.564 0.000 1.790 374 K HN 0.695 nan 8.250 nan 0.000 0.369 375 Y N -1.032 119.156 120.300 -0.188 0.000 2.702 375 Y HA 0.383 4.941 4.550 0.013 0.000 0.336 375 Y C -1.100 174.698 175.900 -0.169 0.000 1.203 375 Y CA -1.340 56.704 58.100 -0.093 0.000 1.072 375 Y CB 0.840 39.269 38.460 -0.051 0.000 1.327 375 Y HN -0.156 nan 8.280 nan 0.000 0.456 376 T N 2.155 116.888 114.554 0.297 0.000 2.856 376 T HA 0.573 4.931 4.350 0.013 0.000 0.292 376 T C -0.729 174.066 174.700 0.159 0.000 0.980 376 T CA -0.525 61.734 62.100 0.265 0.000 1.091 376 T CB 1.026 70.060 68.868 0.276 0.000 0.936 376 T HN 0.537 nan 8.240 nan 0.000 0.503 377 V N 2.743 122.670 119.914 0.021 0.000 2.409 377 V HA 0.666 4.794 4.120 0.013 0.000 0.291 377 V C 0.196 176.230 176.094 -0.100 0.000 1.020 377 V CA -1.098 61.120 62.300 -0.137 0.000 0.848 377 V CB 1.323 32.860 31.823 -0.477 0.000 0.990 377 V HN 1.056 nan 8.190 nan 0.000 0.430 378 A N 3.789 126.591 122.820 -0.030 0.000 2.274 378 A HA 0.752 5.080 4.320 0.013 0.000 0.309 378 A C 0.192 177.794 177.584 0.030 0.000 1.226 378 A CA -0.278 51.783 52.037 0.041 0.000 0.853 378 A CB 0.643 19.715 19.000 0.120 0.000 1.146 378 A HN 0.716 nan 8.150 nan 0.000 0.518 379 S N 1.424 117.133 115.700 0.016 0.000 2.451 379 S HA 0.565 5.043 4.470 0.013 0.000 0.301 379 S C -0.724 174.010 174.600 0.222 0.000 1.116 379 S CA -0.348 57.866 58.200 0.024 0.000 1.093 379 S CB 1.067 64.149 63.200 -0.198 0.000 1.017 379 S HN 0.695 nan 8.310 nan 0.000 0.482 380 L N 5.463 126.880 121.223 0.322 0.000 2.316 380 L HA 0.678 5.026 4.340 0.013 0.000 0.280 380 L C -0.462 176.356 176.870 -0.086 0.000 1.006 380 L CA -0.600 54.345 54.840 0.176 0.000 0.836 380 L CB 1.025 43.226 42.059 0.237 0.000 1.221 380 L HN 0.529 nan 8.230 nan 0.000 0.418 381 V N 3.097 122.841 119.914 -0.283 0.000 2.966 381 V HA 0.794 4.922 4.120 0.013 0.000 0.317 381 V C -0.595 175.236 176.094 -0.437 0.000 1.070 381 V CA -0.561 61.152 62.300 -0.978 0.000 1.008 381 V CB 1.864 33.181 31.823 -0.844 0.000 1.070 381 V HN 0.453 nan 8.190 nan 0.000 0.457 382 V N 2.585 122.252 119.914 -0.412 0.000 2.577 382 V HA 0.536 4.664 4.120 0.013 0.000 0.303 382 V C -0.967 175.079 176.094 -0.080 0.000 1.042 382 V CA -0.176 62.106 62.300 -0.030 0.000 0.872 382 V CB 1.466 33.333 31.823 0.073 0.000 0.998 382 V HN 0.805 nan 8.190 nan 0.000 0.423 383 F N 2.388 122.348 119.950 0.016 0.000 2.458 383 F HA 0.589 5.124 4.527 0.013 0.000 0.336 383 F C 0.557 176.324 175.800 -0.057 0.000 1.114 383 F CA -0.337 57.656 58.000 -0.013 0.000 0.987 383 F CB 1.736 40.687 39.000 -0.083 0.000 1.130 383 F HN 0.429 nan 8.300 nan 0.000 0.458 384 E N 1.658 121.897 120.200 0.065 0.000 2.234 384 E HA 0.183 4.541 4.350 0.013 0.000 0.266 384 E C -1.022 175.431 176.600 -0.245 0.000 0.877 384 E CA -0.715 55.578 56.400 -0.178 0.000 0.758 384 E CB 1.771 31.420 29.700 -0.085 0.000 1.170 384 E HN 0.597 nan 8.360 nan 0.000 0.415 385 D N 2.029 122.039 120.400 -0.651 0.000 2.723 385 D HA -0.206 4.442 4.640 0.013 0.000 0.236 385 D C 0.740 177.066 176.300 0.045 0.000 1.138 385 D CA 1.831 55.647 54.000 -0.307 0.000 0.676 385 D CB -1.144 39.593 40.800 -0.105 0.000 1.069 385 D HN 0.948 nan 8.370 nan 0.000 0.430 386 G N -1.738 107.051 108.800 -0.019 0.000 2.179 386 G HA2 -0.295 3.672 3.960 0.013 0.000 0.260 386 G HA3 -0.295 3.672 3.960 0.013 0.000 0.260 386 G C 0.271 175.038 174.900 -0.222 0.000 0.977 386 G CA 0.394 45.415 45.100 -0.133 0.000 0.641 386 G HN 0.478 nan 8.290 nan 0.000 0.533 387 F N 0.576 120.641 119.950 0.191 0.000 2.546 387 F HA 0.605 5.140 4.527 0.014 0.000 0.320 387 F C -2.115 173.657 175.800 -0.046 0.000 1.076 387 F CA -2.590 55.495 58.000 0.142 0.000 0.928 387 F CB 1.920 40.940 39.000 0.033 0.000 1.189 387 F HN -0.232 nan 8.300 nan 0.000 0.465 388 P HA -0.022 nan 4.420 nan 0.000 0.264 388 P C -1.017 176.194 177.300 -0.147 0.000 1.183 388 P CA -0.045 62.833 63.100 -0.371 0.000 0.763 388 P CB 0.440 31.962 31.700 -0.297 0.000 0.807 389 K N 3.413 123.755 120.400 -0.097 0.000 2.432 389 K HA 0.155 4.483 4.320 0.013 0.000 0.226 389 K C 0.769 177.242 176.600 -0.212 0.000 1.057 389 K CA -0.346 55.888 56.287 -0.087 0.000 1.034 389 K CB 0.097 32.599 32.500 0.004 0.000 1.561 389 K HN 0.206 nan 8.250 nan 0.000 0.492 390 K N 0.925 121.031 120.400 -0.490 0.000 2.283 390 K HA -0.074 4.254 4.320 0.013 0.000 0.202 390 K C 1.683 177.986 176.600 -0.495 0.000 1.048 390 K CA 1.108 56.809 56.287 -0.975 0.000 0.948 390 K CB 0.207 32.200 32.500 -0.845 0.000 0.742 390 K HN 0.680 nan 8.250 nan 0.000 0.458 391 G N 1.399 110.055 108.800 -0.239 0.000 2.470 391 G HA2 -0.211 3.757 3.960 0.013 0.000 0.220 391 G HA3 -0.211 3.757 3.960 0.013 0.000 0.220 391 G C 0.844 175.717 174.900 -0.044 0.000 1.121 391 G CA 0.776 45.806 45.100 -0.115 0.000 0.766 391 G HN 0.194 nan 8.290 nan 0.000 0.553 392 D N -1.240 119.157 120.400 -0.006 0.000 2.349 392 D HA 0.144 4.792 4.640 0.013 0.000 0.214 392 D C -0.002 176.367 176.300 0.115 0.000 1.063 392 D CA -0.427 53.607 54.000 0.056 0.000 0.847 392 D CB 0.096 40.938 40.800 0.070 0.000 0.933 392 D HN 0.156 nan 8.370 nan 0.000 0.513 393 Y N 1.305 121.487 120.300 -0.197 0.000 2.480 393 Y HA 0.276 4.835 4.550 0.015 0.000 0.338 393 Y C 1.253 177.104 175.900 -0.080 0.000 1.220 393 Y CA -0.047 57.887 58.100 -0.276 0.000 1.430 393 Y CB 0.404 38.396 38.460 -0.781 0.000 1.311 393 Y HN -0.296 nan 8.280 nan 0.000 0.575 394 R N 1.954 122.560 120.500 0.177 0.000 2.774 394 R HA 0.546 4.894 4.340 0.013 0.000 0.272 394 R C -0.721 175.627 176.300 0.080 0.000 1.000 394 R CA -1.138 54.998 56.100 0.060 0.000 0.906 394 R CB 2.419 32.623 30.300 -0.160 0.000 1.227 394 R HN 0.704 nan 8.270 nan 0.000 0.468 395 R N 0.800 121.181 120.500 -0.197 0.000 2.832 395 R HA 0.554 4.902 4.340 0.013 0.000 0.271 395 R C -0.884 175.023 176.300 -0.654 0.000 0.996 395 R CA -0.786 55.152 56.100 -0.269 0.000 0.977 395 R CB 1.684 31.845 30.300 -0.232 0.000 1.168 395 R HN 0.460 nan 8.270 nan 0.000 0.482 396 Y N 0.404 120.653 120.300 -0.086 0.000 2.425 396 Y HA 0.376 4.934 4.550 0.013 0.000 0.344 396 Y C -0.204 175.623 175.900 -0.121 0.000 0.969 396 Y CA -0.914 57.136 58.100 -0.084 0.000 1.052 396 Y CB 2.072 40.498 38.460 -0.058 0.000 1.215 396 Y HN 0.189 nan 8.280 nan 0.000 0.451 397 K N 3.815 124.202 120.400 -0.021 0.000 2.244 397 K HA 0.679 5.007 4.320 0.013 0.000 0.260 397 K C -1.473 175.122 176.600 -0.008 0.000 0.951 397 K CA -0.668 55.559 56.287 -0.100 0.000 0.826 397 K CB 1.834 34.126 32.500 -0.347 0.000 1.108 397 K HN 0.469 nan 8.250 nan 0.000 0.433 398 I N 2.399 123.006 120.570 0.061 0.000 2.411 398 I HA 0.127 4.305 4.170 0.013 0.000 0.284 398 I C -0.329 175.872 176.117 0.141 0.000 1.012 398 I CA -0.381 60.970 61.300 0.086 0.000 1.119 398 I CB 1.671 39.724 38.000 0.088 0.000 1.261 398 I HN 0.435 nan 8.210 nan 0.000 0.448 399 E N 7.590 127.855 120.200 0.108 0.000 2.223 399 E HA 0.420 4.778 4.350 0.013 0.000 0.282 399 E C -0.711 175.966 176.600 0.129 0.000 1.046 399 E CA -0.384 56.104 56.400 0.147 0.000 0.857 399 E CB 0.734 30.492 29.700 0.096 0.000 1.055 399 E HN 0.555 nan 8.360 nan 0.000 0.409 400 Q N 2.082 121.976 119.800 0.156 0.000 2.574 400 Q HA 0.140 4.488 4.340 0.013 0.000 0.265 400 Q C -1.059 175.017 176.000 0.127 0.000 0.975 400 Q CA -0.665 55.211 55.803 0.121 0.000 0.923 400 Q CB 0.660 29.467 28.738 0.115 0.000 1.518 400 Q HN 0.169 nan 8.270 nan 0.000 0.401 401 D N 0.410 120.799 120.400 -0.019 0.000 2.149 401 D HA -0.013 4.634 4.640 0.013 0.000 0.201 401 D C -0.083 176.108 176.300 -0.180 0.000 0.972 401 D CA 1.470 55.355 54.000 -0.192 0.000 0.835 401 D CB 0.246 40.783 40.800 -0.438 0.000 0.966 401 D HN 0.396 nan 8.370 nan 0.000 0.476 402 H N -0.352 118.760 119.070 0.069 0.000 2.529 402 H HA 0.323 4.887 4.556 0.014 0.000 0.348 402 H C -2.111 172.942 175.328 -0.458 0.000 1.152 402 H CA -2.004 53.975 56.048 -0.114 0.000 1.202 402 H CB 1.476 31.190 29.762 -0.080 0.000 1.562 402 H HN -0.041 nan 8.280 nan 0.000 0.515 403 P HA 0.056 nan 4.420 nan 0.000 0.274 403 P C -0.218 176.909 177.300 -0.288 0.000 1.231 403 P CA -0.073 62.598 63.100 -0.715 0.000 0.790 403 P CB 1.139 32.510 31.700 -0.547 0.000 0.951 404 D N 0.990 121.266 120.400 -0.207 0.000 2.527 404 D HA 0.087 4.735 4.640 0.013 0.000 0.242 404 D C 0.000 176.228 176.300 -0.120 0.000 1.285 404 D CA -0.205 53.703 54.000 -0.153 0.000 0.886 404 D CB 0.048 40.796 40.800 -0.086 0.000 1.402 404 D HN -0.028 nan 8.370 nan 0.000 0.528 405 D N 0.863 121.159 120.400 -0.174 0.000 2.144 405 D HA -0.155 4.493 4.640 0.013 0.000 0.199 405 D C 1.403 177.760 176.300 0.094 0.000 0.984 405 D CA 1.091 55.056 54.000 -0.057 0.000 0.834 405 D CB 0.095 40.858 40.800 -0.062 0.000 0.955 405 D HN 0.479 nan 8.370 nan 0.000 0.465 406 Y N 0.807 121.091 120.300 -0.027 0.000 2.200 406 Y HA -0.039 4.511 4.550 -0.001 0.000 0.290 406 Y C 2.448 178.335 175.900 -0.022 0.000 1.137 406 Y CA 0.481 58.566 58.100 -0.026 0.000 1.163 406 Y CB -0.906 37.538 38.460 -0.027 0.000 0.988 406 Y HN -0.024 nan 8.280 nan 0.000 0.518 407 E N 0.096 120.368 120.200 0.120 0.000 2.150 407 E HA -0.113 4.245 4.350 0.013 0.000 0.193 407 E C 2.297 178.924 176.600 0.046 0.000 0.985 407 E CA 1.372 57.810 56.400 0.064 0.000 0.814 407 E CB -0.142 29.578 29.700 0.034 0.000 0.752 407 E HN 0.222 nan 8.360 nan 0.000 0.466 408 S N -0.233 115.493 115.700 0.044 0.000 2.356 408 S HA -0.104 4.374 4.470 0.013 0.000 0.223 408 S C 1.930 176.548 174.600 0.030 0.000 1.032 408 S CA 1.144 59.367 58.200 0.039 0.000 1.005 408 S CB -0.270 62.956 63.200 0.043 0.000 0.867 408 S HN 0.272 nan 8.310 nan 0.000 0.449 409 I N 1.303 121.901 120.570 0.047 0.000 2.226 409 I HA -0.210 3.968 4.170 0.013 0.000 0.245 409 I C 2.679 178.800 176.117 0.006 0.000 1.100 409 I CA 1.190 62.506 61.300 0.026 0.000 1.374 409 I CB -0.284 37.740 38.000 0.039 0.000 1.057 409 I HN 0.215 nan 8.210 nan 0.000 0.413 410 R N 0.578 121.090 120.500 0.020 0.000 2.080 410 R HA -0.197 4.151 4.340 0.013 0.000 0.236 410 R C 2.250 178.545 176.300 -0.008 0.000 1.137 410 R CA 2.404 58.509 56.100 0.008 0.000 0.943 410 R CB -0.544 29.767 30.300 0.019 0.000 0.846 410 R HN 0.247 nan 8.270 nan 0.000 0.431 411 T N 0.668 115.217 114.554 -0.008 0.000 2.720 411 T HA -0.119 4.239 4.350 0.013 0.000 0.268 411 T C 1.858 176.508 174.700 -0.083 0.000 1.037 411 T CA 1.544 63.629 62.100 -0.024 0.000 1.144 411 T CB -0.183 68.684 68.868 -0.001 0.000 0.864 411 T HN 0.080 nan 8.240 nan 0.000 0.444 412 V N 0.983 120.826 119.914 -0.118 0.000 2.307 412 V HA -0.136 3.992 4.120 0.013 0.000 0.245 412 V C 2.662 178.549 176.094 -0.345 0.000 1.045 412 V CA 1.236 63.355 62.300 -0.302 0.000 1.024 412 V CB -0.704 30.972 31.823 -0.245 0.000 0.651 412 V HN 0.308 nan 8.190 nan 0.000 0.449 413 V N -0.081 119.751 119.914 -0.137 0.000 2.287 413 V HA -0.311 3.817 4.120 0.013 0.000 0.248 413 V C 2.438 178.539 176.094 0.013 0.000 1.053 413 V CA 2.255 64.561 62.300 0.009 0.000 1.027 413 V CB -0.708 31.175 31.823 0.101 0.000 0.646 413 V HN 0.551 nan 8.190 nan 0.000 0.447 414 K N -0.484 119.905 120.400 -0.020 0.000 2.057 414 K HA -0.112 4.216 4.320 0.013 0.000 0.206 414 K C 2.402 178.979 176.600 -0.038 0.000 1.050 414 K CA 1.229 57.516 56.287 0.000 0.000 0.935 414 K CB -0.243 32.257 32.500 0.000 0.000 0.715 414 K HN 0.355 nan 8.250 nan 0.000 0.439 415 R N 0.518 120.953 120.500 -0.108 0.000 2.073 415 R HA -0.107 4.240 4.340 0.013 0.000 0.234 415 R C 2.506 178.730 176.300 -0.128 0.000 1.134 415 R CA 1.465 57.507 56.100 -0.097 0.000 0.952 415 R CB -0.186 30.048 30.300 -0.111 0.000 0.850 415 R HN 0.147 nan 8.270 nan 0.000 0.433 416 R N -0.071 120.205 120.500 -0.374 0.000 2.062 416 R HA -0.133 4.214 4.340 0.013 0.000 0.231 416 R C 1.291 177.438 176.300 -0.254 0.000 1.136 416 R CA 1.520 57.367 56.100 -0.422 0.000 0.948 416 R CB -0.103 29.602 30.300 -0.993 0.000 0.845 416 R HN 0.200 nan 8.270 nan 0.000 0.430 417 Y N 0.086 120.410 120.300 0.041 0.000 2.490 417 Y HA 0.225 4.782 4.550 0.012 0.000 0.281 417 Y C 1.887 177.811 175.900 0.041 0.000 1.174 417 Y CA 0.101 58.239 58.100 0.063 0.000 1.295 417 Y CB 0.496 38.975 38.460 0.032 0.000 1.062 417 Y HN 0.058 nan 8.280 nan 0.000 0.522 418 S N -0.366 115.400 115.700 0.110 0.000 2.527 418 S HA -0.064 4.414 4.470 0.013 0.000 0.222 418 S C 1.920 176.539 174.600 0.033 0.000 0.985 418 S CA 0.755 58.994 58.200 0.066 0.000 0.921 418 S CB 0.150 63.373 63.200 0.038 0.000 0.772 418 S HN 0.518 nan 8.310 nan 0.000 0.529 419 K N 0.219 120.627 120.400 0.015 0.000 2.424 419 K HA 0.115 4.443 4.320 0.013 0.000 0.198 419 K C -0.108 176.349 176.600 -0.238 0.000 1.190 419 K CA 0.075 56.290 56.287 -0.121 0.000 0.935 419 K CB 0.379 32.774 32.500 -0.176 0.000 1.087 419 K HN 0.272 nan 8.250 nan 0.000 0.524 420 H N 1.816 120.943 119.070 0.094 0.000 2.529 420 H HA 0.322 4.886 4.556 0.013 0.000 0.348 420 H C -2.419 173.053 175.328 0.239 0.000 1.152 420 H CA -2.167 53.968 56.048 0.145 0.000 1.202 420 H CB 1.540 31.376 29.762 0.124 0.000 1.562 420 H HN 0.156 nan 8.280 nan 0.000 0.515 421 P HA 0.058 nan 4.420 nan 0.000 0.272 421 P C 0.232 177.694 177.300 0.270 0.000 1.223 421 P CA -0.272 62.966 63.100 0.230 0.000 0.784 421 P CB 0.991 32.785 31.700 0.156 0.000 0.923 422 L N 3.180 124.445 121.223 0.071 0.000 2.467 422 L HA 0.208 4.556 4.340 0.013 0.000 0.270 422 L C -1.215 175.655 176.870 0.001 0.000 1.205 422 L CA -1.395 53.349 54.840 -0.159 0.000 0.828 422 L CB -0.339 41.563 42.059 -0.260 0.000 1.101 422 L HN 0.383 nan 8.230 nan 0.000 0.479 423 P HA 0.198 nan 4.420 nan 0.000 0.293 423 P C -0.487 176.836 177.300 0.038 0.000 1.304 423 P CA -0.485 62.658 63.100 0.072 0.000 0.767 423 P CB 0.688 32.449 31.700 0.101 0.000 1.247 424 N N -1.433 117.308 118.700 0.068 0.000 2.270 424 N HA 0.033 4.781 4.740 0.013 0.000 0.181 424 N C 0.154 175.671 175.510 0.011 0.000 1.016 424 N CA 0.716 53.794 53.050 0.046 0.000 0.870 424 N CB -0.158 38.371 38.487 0.069 0.000 0.979 424 N HN 0.192 nan 8.380 nan 0.000 0.431 425 L N 0.022 121.252 121.223 0.012 0.000 2.482 425 L HA 0.505 4.853 4.340 0.013 0.000 0.263 425 L C -2.042 174.856 176.870 0.046 0.000 0.957 425 L CA -1.030 53.817 54.840 0.012 0.000 0.836 425 L CB 1.747 43.793 42.059 -0.022 0.000 1.324 425 L HN -0.141 nan 8.230 nan 0.000 0.406 426 L N 4.524 125.780 121.223 0.053 0.000 2.296 426 L HA 0.608 4.956 4.340 0.013 0.000 0.286 426 L C -1.376 175.574 176.870 0.133 0.000 1.023 426 L CA -0.081 54.814 54.840 0.091 0.000 0.812 426 L CB 1.205 43.285 42.059 0.036 0.000 1.223 426 L HN 0.596 nan 8.230 nan 0.000 0.421 427 F N 6.490 126.454 119.950 0.023 0.000 2.421 427 F HA 0.710 5.246 4.527 0.016 0.000 0.337 427 F C -0.640 175.178 175.800 0.031 0.000 1.105 427 F CA -0.634 57.371 58.000 0.009 0.000 1.049 427 F CB 1.515 40.505 39.000 -0.015 0.000 1.139 427 F HN 0.380 nan 8.300 nan 0.000 0.479 428 V N 2.456 121.807 119.914 -0.938 0.000 2.604 428 V HA 0.413 4.541 4.120 0.013 0.000 0.305 428 V C -0.889 174.566 176.094 -1.064 0.000 1.043 428 V CA -0.848 61.038 62.300 -0.690 0.000 0.888 428 V CB 1.582 33.224 31.823 -0.302 0.000 0.995 428 V HN 0.784 nan 8.190 nan 0.000 0.429 429 D N 3.282 123.365 120.400 -0.528 0.000 2.608 429 D HA 0.599 5.247 4.640 0.013 0.000 0.224 429 D C 0.349 176.602 176.300 -0.078 0.000 1.123 429 D CA 1.243 55.123 54.000 -0.200 0.000 1.030 429 D CB -0.191 40.726 40.800 0.196 0.000 1.093 429 D HN 1.251 nan 8.370 nan 0.000 0.497 430 G N -0.077 108.635 108.800 -0.147 0.000 2.342 430 G HA2 0.513 4.481 3.960 0.013 0.000 0.297 430 G HA3 0.513 4.481 3.960 0.013 0.000 0.297 430 G C -0.048 174.814 174.900 -0.065 0.000 1.313 430 G CA -0.376 44.700 45.100 -0.040 0.000 0.830 430 G HN 0.439 nan 8.290 nan 0.000 0.506 431 G N -1.184 107.604 108.800 -0.019 0.000 2.773 431 G HA2 0.481 4.449 3.960 0.013 0.000 0.186 431 G HA3 0.481 4.449 3.960 0.013 0.000 0.186 431 G C 1.298 176.154 174.900 -0.074 0.000 1.411 431 G CA -0.165 44.916 45.100 -0.031 0.000 1.054 431 G HN 0.626 nan 8.290 nan 0.000 0.579 432 I N 0.929 121.458 120.570 -0.068 0.000 2.151 432 I HA -0.196 3.982 4.170 0.013 0.000 0.243 432 I C 2.942 178.936 176.117 -0.205 0.000 1.080 432 I CA 1.614 62.848 61.300 -0.110 0.000 1.339 432 I CB -0.347 37.608 38.000 -0.075 0.000 1.039 432 I HN 0.521 nan 8.210 nan 0.000 0.409 433 G N -0.435 108.215 108.800 -0.250 0.000 2.418 433 G HA2 -0.223 3.745 3.960 0.013 0.000 0.217 433 G HA3 -0.223 3.745 3.960 0.013 0.000 0.217 433 G C 1.574 175.961 174.900 -0.856 0.000 1.158 433 G CA 0.331 45.001 45.100 -0.717 0.000 0.771 433 G HN 0.393 nan 8.290 nan 0.000 0.545 434 Q N -0.229 119.345 119.800 -0.376 0.000 2.083 434 Q HA -0.025 4.323 4.340 0.013 0.000 0.198 434 Q C 2.919 178.802 176.000 -0.196 0.000 0.969 434 Q CA 1.152 56.838 55.803 -0.195 0.000 0.838 434 Q CB -0.215 28.502 28.738 -0.034 0.000 0.900 434 Q HN 0.392 nan 8.270 nan 0.000 0.436 435 V N 1.981 121.781 119.914 -0.189 0.000 2.295 435 V HA -0.262 3.865 4.120 0.013 0.000 0.246 435 V C 1.755 177.744 176.094 -0.174 0.000 1.049 435 V CA 1.830 64.033 62.300 -0.161 0.000 1.024 435 V CB -0.623 31.117 31.823 -0.138 0.000 0.648 435 V HN 0.356 nan 8.190 nan 0.000 0.447 436 N N 0.582 119.152 118.700 -0.217 0.000 2.149 436 N HA -0.131 4.617 4.740 0.013 0.000 0.188 436 N C 1.849 177.246 175.510 -0.187 0.000 1.019 436 N CA 1.632 54.559 53.050 -0.205 0.000 0.857 436 N CB -0.604 37.751 38.487 -0.220 0.000 0.997 436 N HN 0.501 nan 8.380 nan 0.000 0.426 437 A N 0.823 123.504 122.820 -0.230 0.000 1.883 437 A HA -0.024 4.303 4.320 0.013 0.000 0.217 437 A C 2.354 179.889 177.584 -0.082 0.000 1.186 437 A CA 2.058 54.008 52.037 -0.146 0.000 0.624 437 A CB -0.940 17.984 19.000 -0.128 0.000 0.822 437 A HN 0.323 nan 8.150 nan 0.000 0.444 438 A N -0.143 122.627 122.820 -0.085 0.000 1.877 438 A HA -0.068 4.260 4.320 0.013 0.000 0.216 438 A C 2.132 179.681 177.584 -0.058 0.000 1.186 438 A CA 1.502 53.509 52.037 -0.051 0.000 0.620 438 A CB -0.637 18.334 19.000 -0.050 0.000 0.822 438 A HN 0.489 nan 8.150 nan 0.000 0.443 439 I N -0.291 120.227 120.570 -0.087 0.000 2.163 439 I HA -0.300 3.878 4.170 0.013 0.000 0.243 439 I C 2.519 178.592 176.117 -0.074 0.000 1.085 439 I CA 1.852 63.097 61.300 -0.092 0.000 1.347 439 I CB -0.443 37.482 38.000 -0.124 0.000 1.044 439 I HN 0.437 nan 8.210 nan 0.000 0.408 440 E N 0.736 120.892 120.200 -0.073 0.000 2.106 440 E HA -0.193 4.165 4.350 0.013 0.000 0.192 440 E C 2.334 178.914 176.600 -0.034 0.000 0.984 440 E CA 1.202 57.569 56.400 -0.055 0.000 0.806 440 E CB -0.200 29.465 29.700 -0.057 0.000 0.750 440 E HN 0.530 nan 8.360 nan 0.000 0.458 441 A N 1.141 123.945 122.820 -0.027 0.000 1.898 441 A HA -0.145 4.183 4.320 0.013 0.000 0.216 441 A C 2.178 179.762 177.584 -0.000 0.000 1.181 441 A CA 0.968 53.001 52.037 -0.007 0.000 0.620 441 A CB -0.574 18.428 19.000 0.004 0.000 0.819 441 A HN 0.124 nan 8.150 nan 0.000 0.442 442 L N -0.593 120.623 121.223 -0.012 0.000 2.046 442 L HA -0.215 4.133 4.340 0.013 0.000 0.208 442 L C 2.609 179.466 176.870 -0.023 0.000 1.077 442 L CA 1.677 56.505 54.840 -0.020 0.000 0.747 442 L CB -0.428 41.599 42.059 -0.053 0.000 0.896 442 L HN 0.356 nan 8.230 nan 0.000 0.432 443 K N -0.053 120.329 120.400 -0.031 0.000 2.032 443 K HA -0.228 4.100 4.320 0.013 0.000 0.209 443 K C 1.994 178.584 176.600 -0.017 0.000 1.048 443 K CA 1.508 57.778 56.287 -0.028 0.000 0.927 443 K CB -0.197 32.282 32.500 -0.036 0.000 0.712 443 K HN 0.350 nan 8.250 nan 0.000 0.441 444 E N 0.645 120.838 120.200 -0.012 0.000 2.130 444 E HA -0.202 4.156 4.350 0.013 0.000 0.196 444 E C 1.760 178.361 176.600 0.002 0.000 0.998 444 E CA 1.468 57.865 56.400 -0.004 0.000 0.806 444 E CB -0.139 29.560 29.700 -0.001 0.000 0.738 444 E HN 0.476 nan 8.360 nan 0.000 0.459 445 I N -4.069 116.505 120.570 0.007 0.000 3.904 445 I HA 0.372 4.550 4.170 0.013 0.000 0.333 445 I C 0.913 177.036 176.117 0.011 0.000 1.361 445 I CA 0.282 61.592 61.300 0.016 0.000 1.116 445 I CB 0.454 38.474 38.000 0.034 0.000 1.028 445 I HN 0.038 nan 8.210 nan 0.000 0.398 446 G N 1.937 110.737 108.800 0.000 0.000 2.198 446 G HA2 -0.217 3.751 3.960 0.013 0.000 0.257 446 G HA3 -0.217 3.751 3.960 0.013 0.000 0.257 446 G C -0.111 174.785 174.900 -0.008 0.000 1.042 446 G CA -0.069 45.028 45.100 -0.004 0.000 0.791 446 G HN 0.463 nan 8.290 nan 0.000 0.502 447 K N 0.006 120.396 120.400 -0.016 0.000 2.259 447 K HA 0.585 4.913 4.320 0.013 0.000 0.249 447 K C -1.322 175.249 176.600 -0.047 0.000 0.942 447 K CA -0.930 55.339 56.287 -0.030 0.000 0.816 447 K CB 2.240 34.716 32.500 -0.039 0.000 1.155 447 K HN 0.123 nan 8.250 nan 0.000 0.428 448 D N 1.149 121.518 120.400 -0.051 0.000 2.502 448 D HA 0.361 5.009 4.640 0.013 0.000 0.249 448 D C -1.467 174.794 176.300 -0.065 0.000 1.092 448 D CA -0.265 53.704 54.000 -0.052 0.000 0.839 448 D CB 1.182 41.963 40.800 -0.032 0.000 1.264 448 D HN 0.492 nan 8.370 nan 0.000 0.511 449 C N 5.547 124.803 119.300 -0.073 0.000 2.985 449 C HA 0.607 5.075 4.460 0.013 0.000 0.332 449 C C -2.580 172.393 174.990 -0.028 0.000 1.164 449 C CA -1.358 57.619 59.018 -0.068 0.000 1.347 449 C CB 1.541 29.194 27.740 -0.146 0.000 1.764 449 C HN 0.509 nan 8.230 nan 0.000 0.489 450 P HA 0.328 nan 4.420 nan 0.000 0.268 450 P C -1.072 176.286 177.300 0.097 0.000 1.205 450 P CA 0.187 63.356 63.100 0.115 0.000 0.771 450 P CB 0.695 32.510 31.700 0.191 0.000 0.858 451 V N 3.432 123.420 119.914 0.123 0.000 2.588 451 V HA 0.409 4.537 4.120 0.013 0.000 0.304 451 V C 0.112 176.312 176.094 0.178 0.000 1.042 451 V CA -0.774 61.572 62.300 0.076 0.000 0.877 451 V CB 2.235 34.044 31.823 -0.023 0.000 0.996 451 V HN 0.434 nan 8.190 nan 0.000 0.425 452 V N 3.653 123.648 119.914 0.134 0.000 2.823 452 V HA 1.006 5.134 4.120 0.013 0.000 0.312 452 V C 0.218 176.297 176.094 -0.025 0.000 1.072 452 V CA 0.250 62.641 62.300 0.152 0.000 0.937 452 V CB 2.122 34.027 31.823 0.137 0.000 1.013 452 V HN 1.027 nan 8.190 nan 0.000 0.430 453 G N 3.945 112.714 108.800 -0.051 0.000 2.569 453 G HA2 0.677 4.645 3.960 0.013 0.000 0.300 453 G HA3 0.677 4.645 3.960 0.013 0.000 0.300 453 G C -2.031 172.843 174.900 -0.043 0.000 1.269 453 G CA -0.743 44.234 45.100 -0.206 0.000 0.959 453 G HN 0.825 nan 8.290 nan 0.000 0.478 454 L N 1.274 122.473 121.223 -0.040 0.000 2.372 454 L HA 0.753 5.101 4.340 0.013 0.000 0.274 454 L C 0.620 177.514 176.870 0.040 0.000 0.988 454 L CA -0.676 54.214 54.840 0.082 0.000 0.833 454 L CB 1.143 43.346 42.059 0.241 0.000 1.236 454 L HN 0.812 nan 8.230 nan 0.000 0.410 455 A N 4.374 127.216 122.820 0.037 0.000 2.540 455 A HA 0.165 4.493 4.320 0.013 0.000 0.239 455 A C 1.112 178.736 177.584 0.067 0.000 1.061 455 A CA 0.178 52.241 52.037 0.043 0.000 0.758 455 A CB 0.060 19.090 19.000 0.051 0.000 0.991 455 A HN 0.921 nan 8.150 nan 0.000 0.502 456 K N 0.859 121.303 120.400 0.072 0.000 2.103 456 K HA -0.115 4.213 4.320 0.013 0.000 0.207 456 K C 0.883 177.535 176.600 0.087 0.000 1.048 456 K CA 1.584 57.927 56.287 0.094 0.000 0.930 456 K CB 0.007 32.564 32.500 0.095 0.000 0.716 456 K HN 0.536 nan 8.250 nan 0.000 0.444 457 K N 0.621 121.065 120.400 0.072 0.000 2.374 457 K HA 0.174 4.502 4.320 0.013 0.000 0.202 457 K C -0.478 176.160 176.600 0.063 0.000 1.040 457 K CA 0.314 56.640 56.287 0.064 0.000 1.085 457 K CB 1.097 33.628 32.500 0.052 0.000 0.873 457 K HN 0.176 nan 8.250 nan 0.000 0.539 458 E N 0.818 121.062 120.200 0.073 0.000 2.238 458 E HA 0.216 4.574 4.350 0.013 0.000 0.267 458 E C -0.742 175.914 176.600 0.094 0.000 0.887 458 E CA -0.449 56.002 56.400 0.085 0.000 0.769 458 E CB 1.698 31.462 29.700 0.106 0.000 1.187 458 E HN -0.050 nan 8.360 nan 0.000 0.416 459 E N 1.782 122.043 120.200 0.102 0.000 2.614 459 E HA 0.047 4.405 4.350 0.013 0.000 0.321 459 E C -0.682 175.979 176.600 0.103 0.000 1.354 459 E CA 0.316 56.775 56.400 0.099 0.000 1.469 459 E CB -0.153 29.610 29.700 0.104 0.000 1.197 459 E HN 0.257 nan 8.360 nan 0.000 0.497 460 T N 0.514 115.114 114.554 0.076 0.000 2.937 460 T HA 0.221 4.579 4.350 0.013 0.000 0.297 460 T C -0.093 174.596 174.700 -0.018 0.000 0.991 460 T CA -0.525 61.589 62.100 0.023 0.000 0.990 460 T CB 1.786 70.695 68.868 0.068 0.000 0.991 460 T HN -0.066 nan 8.240 nan 0.000 0.440 461 V N 3.890 123.766 119.914 -0.064 0.000 2.546 461 V HA 0.450 4.578 4.120 0.013 0.000 0.284 461 V C 0.105 176.171 176.094 -0.045 0.000 1.050 461 V CA -0.509 61.766 62.300 -0.041 0.000 0.981 461 V CB 1.544 33.322 31.823 -0.075 0.000 0.990 461 V HN 0.650 nan 8.190 nan 0.000 0.474 462 V N 5.424 125.339 119.914 0.002 0.000 2.448 462 V HA 0.592 4.720 4.120 0.013 0.000 0.295 462 V C -0.799 175.368 176.094 0.121 0.000 1.025 462 V CA -0.477 61.829 62.300 0.010 0.000 0.859 462 V CB 1.449 33.252 31.823 -0.032 0.000 0.988 462 V HN 0.710 nan 8.190 nan 0.000 0.431 463 F N 3.108 123.000 119.950 -0.097 0.000 2.623 463 F HA 0.436 4.970 4.527 0.012 0.000 0.323 463 F C 0.177 175.929 175.800 -0.079 0.000 1.158 463 F CA -0.761 57.189 58.000 -0.084 0.000 1.030 463 F CB 1.503 40.457 39.000 -0.076 0.000 1.280 463 F HN 0.744 nan 8.300 nan 0.000 0.474 464 E N 4.180 123.983 120.200 -0.662 0.000 2.252 464 E HA -0.335 4.023 4.350 0.013 0.000 0.218 464 E C 0.237 176.682 176.600 -0.259 0.000 1.253 464 E CA 0.961 57.038 56.400 -0.538 0.000 0.705 464 E CB -0.933 28.348 29.700 -0.700 0.000 1.172 464 E HN 0.752 nan 8.360 nan 0.000 0.369 465 N N -0.831 117.754 118.700 -0.191 0.000 2.909 465 N HA -0.222 4.525 4.740 0.013 0.000 0.242 465 N C -0.348 175.108 175.510 -0.089 0.000 0.975 465 N CA 2.051 55.024 53.050 -0.128 0.000 0.921 465 N CB -0.414 38.001 38.487 -0.120 0.000 1.112 465 N HN 0.702 nan 8.380 nan 0.000 0.581 466 R N 0.150 120.602 120.500 -0.081 0.000 2.686 466 R HA 0.498 4.846 4.340 0.013 0.000 0.286 466 R C -1.085 175.167 176.300 -0.080 0.000 0.969 466 R CA -0.728 55.337 56.100 -0.059 0.000 0.898 466 R CB 1.294 31.570 30.300 -0.040 0.000 1.183 466 R HN 0.062 nan 8.270 nan 0.000 0.456 467 E N 4.093 124.213 120.200 -0.135 0.000 2.200 467 E HA 0.245 4.603 4.350 0.013 0.000 0.283 467 E C -0.430 175.861 176.600 -0.514 0.000 1.015 467 E CA -0.501 55.722 56.400 -0.295 0.000 0.819 467 E CB 1.628 31.153 29.700 -0.292 0.000 1.081 467 E HN 0.450 nan 8.360 nan 0.000 0.397 468 I N 3.646 123.986 120.570 -0.384 0.000 2.304 468 I HA 0.136 4.314 4.170 0.013 0.000 0.291 468 I C -0.377 175.536 176.117 -0.340 0.000 1.018 468 I CA -0.568 60.547 61.300 -0.309 0.000 1.260 468 I CB 0.339 38.245 38.000 -0.158 0.000 1.390 468 I HN 0.422 nan 8.210 nan 0.000 0.475 469 H N 6.609 125.663 119.070 -0.027 0.000 2.741 469 H HA 0.447 5.008 4.556 0.008 0.000 0.282 469 H C -0.387 174.917 175.328 -0.039 0.000 1.122 469 H CA -0.432 55.603 56.048 -0.022 0.000 1.293 469 H CB 0.509 30.268 29.762 -0.004 0.000 1.415 469 H HN 0.417 nan 8.280 nan 0.000 0.472 470 L N 4.460 125.695 121.223 0.020 0.000 2.399 470 L HA 0.397 4.745 4.340 0.013 0.000 0.265 470 L C -1.799 175.107 176.870 0.060 0.000 1.089 470 L CA -2.266 52.549 54.840 -0.042 0.000 0.802 470 L CB 0.751 42.683 42.059 -0.212 0.000 1.180 470 L HN 0.437 nan 8.230 nan 0.000 0.454 471 P HA 0.013 nan 4.420 nan 0.000 0.272 471 P C 0.324 177.705 177.300 0.135 0.000 1.230 471 P CA -0.215 62.962 63.100 0.128 0.000 0.788 471 P CB 0.273 32.046 31.700 0.122 0.000 0.949 472 H N 0.881 119.987 119.070 0.060 0.000 2.421 472 H HA -0.130 4.434 4.556 0.013 0.000 0.298 472 H C 0.141 175.501 175.328 0.053 0.000 1.087 472 H CA 1.606 57.684 56.048 0.051 0.000 1.330 472 H CB -0.404 29.378 29.762 0.035 0.000 1.388 472 H HN 0.249 nan 8.280 nan 0.000 0.526 473 D N 0.448 120.484 120.400 -0.607 0.000 2.328 473 D HA 0.008 4.656 4.640 0.013 0.000 0.226 473 D C 0.114 176.306 176.300 -0.180 0.000 1.066 473 D CA 0.051 53.759 54.000 -0.487 0.000 0.861 473 D CB -0.768 39.751 40.800 -0.468 0.000 0.912 473 D HN 0.534 nan 8.370 nan 0.000 0.521 474 H N 1.005 119.988 119.070 -0.144 0.000 3.004 474 H HA 0.013 4.578 4.556 0.015 0.000 0.316 474 H C -1.192 174.081 175.328 -0.090 0.000 1.014 474 H CA -1.042 54.952 56.048 -0.090 0.000 1.454 474 H CB 1.243 30.971 29.762 -0.056 0.000 1.472 474 H HN -0.096 nan 8.280 nan 0.000 0.571 475 P HA -0.210 nan 4.420 nan 0.000 0.217 475 P C 1.340 178.654 177.300 0.024 0.000 1.148 475 P CA 0.910 63.952 63.100 -0.097 0.000 0.828 475 P CB 0.258 31.861 31.700 -0.160 0.000 0.783 476 V N -0.384 119.675 119.914 0.241 0.000 2.453 476 V HA -0.180 3.948 4.120 0.013 0.000 0.247 476 V C 2.607 178.710 176.094 0.015 0.000 1.048 476 V CA 1.172 63.531 62.300 0.098 0.000 1.049 476 V CB -1.195 30.669 31.823 0.069 0.000 0.672 476 V HN 0.012 nan 8.190 nan 0.000 0.457 477 L N 0.411 121.669 121.223 0.058 0.000 2.012 477 L HA -0.166 4.181 4.340 0.013 0.000 0.210 477 L C 2.663 179.520 176.870 -0.021 0.000 1.073 477 L CA 1.972 56.818 54.840 0.009 0.000 0.748 477 L CB -0.739 41.344 42.059 0.041 0.000 0.891 477 L HN 0.241 nan 8.230 nan 0.000 0.431 478 R N -1.143 119.341 120.500 -0.025 0.000 2.091 478 R HA -0.193 4.155 4.340 0.013 0.000 0.238 478 R C 2.145 178.383 176.300 -0.103 0.000 1.136 478 R CA 1.580 57.646 56.100 -0.057 0.000 0.959 478 R CB -0.862 29.401 30.300 -0.061 0.000 0.856 478 R HN 0.312 nan 8.270 nan 0.000 0.437 479 L N 1.273 122.423 121.223 -0.122 0.000 2.017 479 L HA -0.138 4.210 4.340 0.013 0.000 0.208 479 L C 2.018 178.725 176.870 -0.272 0.000 1.073 479 L CA 1.674 56.395 54.840 -0.198 0.000 0.745 479 L CB -0.377 41.570 42.059 -0.187 0.000 0.894 479 L HN 0.108 nan 8.230 nan 0.000 0.432 480 L N -1.682 119.409 121.223 -0.220 0.000 2.093 480 L HA -0.169 4.179 4.340 0.013 0.000 0.208 480 L C 2.434 179.128 176.870 -0.294 0.000 1.085 480 L CA 0.771 55.444 54.840 -0.279 0.000 0.755 480 L CB -0.620 41.391 42.059 -0.081 0.000 0.904 480 L HN 0.131 nan 8.230 nan 0.000 0.435 481 V N -0.294 119.522 119.914 -0.163 0.000 2.287 481 V HA -0.334 3.794 4.120 0.013 0.000 0.248 481 V C 2.494 178.485 176.094 -0.171 0.000 1.053 481 V CA 1.798 64.023 62.300 -0.125 0.000 1.027 481 V CB -0.562 31.228 31.823 -0.055 0.000 0.646 481 V HN 0.510 nan 8.190 nan 0.000 0.447 482 Q N -0.597 119.088 119.800 -0.191 0.000 2.096 482 Q HA -0.199 4.149 4.340 0.013 0.000 0.204 482 Q C 2.256 178.119 176.000 -0.227 0.000 0.982 482 Q CA 1.962 57.660 55.803 -0.175 0.000 0.850 482 Q CB -0.283 28.334 28.738 -0.202 0.000 0.901 482 Q HN 0.601 nan 8.270 nan 0.000 0.422 483 I N 0.267 120.559 120.570 -0.462 0.000 2.179 483 I HA -0.300 3.878 4.170 0.013 0.000 0.242 483 I C 2.689 178.545 176.117 -0.436 0.000 1.088 483 I CA 1.168 62.116 61.300 -0.587 0.000 1.357 483 I CB -0.345 37.034 38.000 -1.035 0.000 1.051 483 I HN 0.172 nan 8.210 nan 0.000 0.409 484 R N 1.063 121.250 120.500 -0.523 0.000 2.081 484 R HA -0.210 4.138 4.340 0.013 0.000 0.235 484 R C 1.828 177.966 176.300 -0.270 0.000 1.131 484 R CA 2.099 58.021 56.100 -0.296 0.000 0.960 484 R CB -0.243 29.944 30.300 -0.189 0.000 0.856 484 R HN 0.288 nan 8.270 nan 0.000 0.436 485 D N 0.218 120.529 120.400 -0.149 0.000 2.149 485 D HA -0.180 4.468 4.640 0.013 0.000 0.198 485 D C 1.748 178.112 176.300 0.107 0.000 0.990 485 D CA 1.282 55.280 54.000 -0.004 0.000 0.839 485 D CB -0.122 40.691 40.800 0.021 0.000 0.948 485 D HN 0.335 nan 8.370 nan 0.000 0.460 486 E N 0.155 120.430 120.200 0.125 0.000 2.072 486 E HA -0.122 4.236 4.350 0.013 0.000 0.190 486 E C 1.997 178.735 176.600 0.230 0.000 0.982 486 E CA 1.860 58.385 56.400 0.208 0.000 0.803 486 E CB -0.424 29.461 29.700 0.309 0.000 0.755 486 E HN 0.298 nan 8.360 nan 0.000 0.453 487 T N -2.081 112.596 114.554 0.205 0.000 2.788 487 T HA -0.200 4.157 4.350 0.013 0.000 0.268 487 T C 1.736 176.660 174.700 0.373 0.000 1.044 487 T CA 1.706 63.971 62.100 0.276 0.000 1.139 487 T CB -0.700 68.355 68.868 0.311 0.000 0.867 487 T HN 0.363 nan 8.240 nan 0.000 0.454 488 H N 0.724 119.899 119.070 0.176 0.000 2.326 488 H HA 0.098 4.660 4.556 0.011 0.000 0.301 488 H C 2.946 178.362 175.328 0.146 0.000 1.081 488 H CA 1.048 57.180 56.048 0.140 0.000 1.334 488 H CB 0.052 29.886 29.762 0.120 0.000 1.385 488 H HN 0.290 nan 8.280 nan 0.000 0.504 489 R N 0.122 120.800 120.500 0.296 0.000 2.096 489 R HA -0.181 4.167 4.340 0.013 0.000 0.240 489 R C 2.249 178.728 176.300 0.299 0.000 1.139 489 R CA 1.663 57.910 56.100 0.246 0.000 0.952 489 R CB -0.399 30.037 30.300 0.227 0.000 0.854 489 R HN 0.227 nan 8.270 nan 0.000 0.436 490 F N 1.222 121.275 119.950 0.170 0.000 2.134 490 F HA -0.123 4.412 4.527 0.013 0.000 0.299 490 F C 2.202 178.091 175.800 0.147 0.000 1.097 490 F CA 1.138 59.245 58.000 0.177 0.000 1.264 490 F CB -0.622 38.482 39.000 0.174 0.000 1.001 490 F HN -0.006 nan 8.300 nan 0.000 0.479 491 A N -0.344 122.499 122.820 0.038 0.000 1.933 491 A HA -0.124 4.204 4.320 0.013 0.000 0.218 491 A C 2.331 179.894 177.584 -0.036 0.000 1.175 491 A CA 1.884 53.862 52.037 -0.098 0.000 0.628 491 A CB -1.344 17.652 19.000 -0.006 0.000 0.814 491 A HN 0.241 nan 8.150 nan 0.000 0.444 492 V N 1.035 120.974 119.914 0.040 0.000 2.626 492 V HA -0.190 3.938 4.120 0.013 0.000 0.252 492 V C 2.803 178.939 176.094 0.071 0.000 1.067 492 V CA 2.079 64.412 62.300 0.055 0.000 1.081 492 V CB -0.694 31.170 31.823 0.067 0.000 0.686 492 V HN 0.811 nan 8.190 nan 0.000 0.468 493 S N -1.213 114.536 115.700 0.081 0.000 2.515 493 S HA -0.107 4.371 4.470 0.013 0.000 0.231 493 S C 0.839 175.481 174.600 0.071 0.000 0.987 493 S CA 0.076 58.334 58.200 0.096 0.000 0.936 493 S CB -0.637 62.670 63.200 0.178 0.000 0.766 493 S HN 0.563 nan 8.310 nan 0.000 0.528 494 Y N 3.350 123.589 120.300 -0.103 0.000 2.620 494 Y HA 0.064 4.622 4.550 0.014 0.000 0.330 494 Y C 0.954 176.873 175.900 0.031 0.000 1.186 494 Y CA 0.405 58.432 58.100 -0.121 0.000 1.467 494 Y CB -0.631 37.690 38.460 -0.231 0.000 1.262 494 Y HN 0.462 nan 8.280 nan 0.000 0.550 495 H N 2.786 121.454 119.070 -0.670 0.000 2.921 495 H HA -0.320 4.245 4.556 0.014 0.000 0.281 495 H C 2.096 177.307 175.328 -0.194 0.000 1.165 495 H CA 0.623 56.386 56.048 -0.475 0.000 1.151 495 H CB -0.274 29.201 29.762 -0.478 0.000 1.311 495 H HN 0.786 nan 8.280 nan 0.000 0.361 496 R N 1.722 122.220 120.500 -0.003 0.000 2.103 496 R HA -0.183 4.165 4.340 0.013 0.000 0.242 496 R C 2.217 178.511 176.300 -0.011 0.000 1.142 496 R CA 2.179 58.285 56.100 0.010 0.000 0.960 496 R CB -0.081 30.237 30.300 0.030 0.000 0.858 496 R HN 0.392 nan 8.270 nan 0.000 0.439 497 K N 0.029 120.413 120.400 -0.027 0.000 2.026 497 K HA -0.145 4.183 4.320 0.013 0.000 0.208 497 K C 2.145 178.706 176.600 -0.066 0.000 1.048 497 K CA 1.177 57.442 56.287 -0.037 0.000 0.929 497 K CB -0.031 32.447 32.500 -0.038 0.000 0.713 497 K HN 0.155 nan 8.250 nan 0.000 0.439 498 R N 0.557 120.983 120.500 -0.124 0.000 2.096 498 R HA -0.145 4.203 4.340 0.013 0.000 0.240 498 R C 2.457 178.695 176.300 -0.104 0.000 1.139 498 R CA 1.480 57.475 56.100 -0.175 0.000 0.952 498 R CB -0.502 29.573 30.300 -0.374 0.000 0.854 498 R HN 0.299 nan 8.270 nan 0.000 0.436 499 R N 0.707 121.166 120.500 -0.068 0.000 2.075 499 R HA -0.113 4.235 4.340 0.013 0.000 0.232 499 R C 2.256 178.544 176.300 -0.020 0.000 1.126 499 R CA 1.362 57.443 56.100 -0.031 0.000 0.963 499 R CB -0.127 30.170 30.300 -0.004 0.000 0.858 499 R HN 0.400 nan 8.270 nan 0.000 0.435 500 E N 0.440 120.631 120.200 -0.015 0.000 2.058 500 E HA -0.221 4.137 4.350 0.013 0.000 0.194 500 E C 1.952 178.550 176.600 -0.004 0.000 0.997 500 E CA 1.421 57.818 56.400 -0.005 0.000 0.801 500 E CB 0.029 29.731 29.700 0.002 0.000 0.746 500 E HN 0.267 nan 8.360 nan 0.000 0.450 501 K N 0.756 121.148 120.400 -0.013 0.000 2.097 501 K HA -0.156 4.172 4.320 0.013 0.000 0.206 501 K C 2.082 178.676 176.600 -0.010 0.000 1.049 501 K CA 1.221 57.504 56.287 -0.007 0.000 0.933 501 K CB -0.018 32.470 32.500 -0.020 0.000 0.717 501 K HN 0.141 nan 8.250 nan 0.000 0.442 502 E N 0.303 120.489 120.200 -0.023 0.000 2.072 502 E HA -0.129 4.229 4.350 0.013 0.000 0.191 502 E C 2.094 178.687 176.600 -0.012 0.000 0.985 502 E CA 1.175 57.562 56.400 -0.021 0.000 0.801 502 E CB 0.045 29.727 29.700 -0.030 0.000 0.750 502 E HN 0.169 nan 8.360 nan 0.000 0.452 503 S N 1.180 116.875 115.700 -0.009 0.000 2.368 503 S HA -0.147 4.331 4.470 0.013 0.000 0.225 503 S C 1.941 176.538 174.600 -0.004 0.000 1.030 503 S CA 0.727 58.924 58.200 -0.005 0.000 0.999 503 S CB -0.215 62.983 63.200 -0.003 0.000 0.844 503 S HN 0.138 nan 8.310 nan 0.000 0.459 504 L N 2.267 123.490 121.223 0.000 0.000 2.017 504 L HA 0.010 4.358 4.340 0.013 0.000 0.208 504 L C 2.322 179.195 176.870 0.005 0.000 1.073 504 L CA 1.756 56.598 54.840 0.004 0.000 0.745 504 L CB -0.655 41.417 42.059 0.021 0.000 0.894 504 L HN 0.143 nan 8.230 nan 0.000 0.432 505 R N -0.946 119.558 120.500 0.007 0.000 2.103 505 R HA -0.175 4.173 4.340 0.013 0.000 0.242 505 R C 2.245 178.545 176.300 -0.000 0.000 1.142 505 R CA 1.834 57.937 56.100 0.005 0.000 0.960 505 R CB -0.313 29.987 30.300 0.001 0.000 0.858 505 R HN 0.465 nan 8.270 nan 0.000 0.439 506 S N -0.244 115.454 115.700 -0.004 0.000 2.383 506 S HA -0.115 4.363 4.470 0.013 0.000 0.229 506 S C 1.870 176.467 174.600 -0.006 0.000 1.030 506 S CA 1.407 59.604 58.200 -0.005 0.000 1.002 506 S CB -0.075 63.122 63.200 -0.006 0.000 0.829 506 S HN 0.182 nan 8.310 nan 0.000 0.467 507 V N 1.918 121.828 119.914 -0.007 0.000 2.379 507 V HA -0.073 4.055 4.120 0.013 0.000 0.245 507 V C 2.096 178.184 176.094 -0.010 0.000 1.044 507 V CA 1.311 63.605 62.300 -0.011 0.000 1.036 507 V CB -0.690 31.123 31.823 -0.017 0.000 0.664 507 V HN 0.420 nan 8.190 nan 0.000 0.453 508 L N -0.110 121.110 121.223 -0.006 0.000 2.191 508 L HA -0.174 4.174 4.340 0.013 0.000 0.212 508 L C 2.169 179.038 176.870 -0.001 0.000 1.103 508 L CA 1.227 56.066 54.840 -0.002 0.000 0.769 508 L CB -0.774 41.290 42.059 0.009 0.000 0.908 508 L HN 0.326 nan 8.230 nan 0.000 0.438 509 D N 0.045 120.445 120.400 -0.001 0.000 2.309 509 D HA -0.143 4.505 4.640 0.013 0.000 0.212 509 D C 1.728 178.026 176.300 -0.003 0.000 0.968 509 D CA 0.800 54.799 54.000 -0.002 0.000 0.882 509 D CB -0.193 40.605 40.800 -0.002 0.000 0.918 509 D HN 0.364 nan 8.370 nan 0.000 0.503 510 N N 0.236 118.933 118.700 -0.005 0.000 2.424 510 N HA -0.045 4.703 4.740 0.013 0.000 0.178 510 N C 0.703 176.210 175.510 -0.006 0.000 1.060 510 N CA 0.033 53.079 53.050 -0.006 0.000 0.901 510 N CB 0.869 39.352 38.487 -0.007 0.000 0.979 510 N HN 0.130 nan 8.380 nan 0.000 0.451 511 V N 2.968 122.879 119.914 -0.006 0.000 2.470 511 V HA 0.277 4.405 4.120 0.013 0.000 0.276 511 V C -2.356 173.735 176.094 -0.004 0.000 1.040 511 V CA -1.633 60.664 62.300 -0.006 0.000 1.008 511 V CB 0.819 32.638 31.823 -0.007 0.000 0.990 511 V HN -0.057 nan 8.190 nan 0.000 0.477 512 P HA 0.282 nan 4.420 nan 0.000 0.271 512 P C 0.847 178.145 177.300 -0.002 0.000 1.216 512 P CA 1.249 64.347 63.100 -0.003 0.000 0.776 512 P CB 0.972 32.670 31.700 -0.003 0.000 0.881 513 G N 2.398 111.197 108.800 -0.001 0.000 2.203 513 G HA2 -0.331 3.636 3.960 0.013 0.000 0.263 513 G HA3 -0.331 3.636 3.960 0.013 0.000 0.263 513 G C 0.640 175.540 174.900 0.000 0.000 1.012 513 G CA 0.369 45.469 45.100 -0.001 0.000 0.749 513 G HN 0.559 nan 8.290 nan 0.000 0.512 514 I N 0.390 120.961 120.570 0.001 0.000 2.277 514 I HA 0.451 4.628 4.170 0.013 0.000 0.243 514 I C 1.684 177.803 176.117 0.004 0.000 1.094 514 I CA 2.658 63.960 61.300 0.003 0.000 1.393 514 I CB -0.311 37.692 38.000 0.005 0.000 1.078 514 I HN 1.767 nan 8.210 nan 0.000 0.417 515 G N -0.024 108.778 108.800 0.003 0.000 2.730 515 G HA2 -0.143 3.825 3.960 0.013 0.000 0.686 515 G HA3 -0.143 3.825 3.960 0.013 0.000 0.686 515 G C -2.068 172.835 174.900 0.004 0.000 1.343 515 G CA -0.211 44.890 45.100 0.003 0.000 0.826 515 G HN 0.238 nan 8.290 nan 0.000 0.582 516 P HA 0.066 nan 4.420 nan 0.000 0.219 516 P C 2.103 179.406 177.300 0.005 0.000 1.154 516 P CA 1.019 64.121 63.100 0.004 0.000 0.826 516 P CB 0.177 31.878 31.700 0.002 0.000 0.795 517 I N 0.530 121.103 120.570 0.004 0.000 2.179 517 I HA -0.158 4.019 4.170 0.013 0.000 0.242 517 I C 2.588 178.708 176.117 0.006 0.000 1.088 517 I CA 1.482 62.783 61.300 0.003 0.000 1.357 517 I CB -1.226 36.774 38.000 0.000 0.000 1.051 517 I HN -0.011 nan 8.210 nan 0.000 0.409 518 R N 0.552 121.056 120.500 0.007 0.000 2.090 518 R HA -0.106 4.242 4.340 0.013 0.000 0.228 518 R C 2.282 178.596 176.300 0.024 0.000 1.110 518 R CA 0.861 56.968 56.100 0.011 0.000 0.973 518 R CB -0.147 30.158 30.300 0.009 0.000 0.869 518 R HN 0.347 nan 8.270 nan 0.000 0.440 519 K N 0.700 121.113 120.400 0.022 0.000 2.044 519 K HA -0.157 4.171 4.320 0.013 0.000 0.210 519 K C 1.927 178.550 176.600 0.038 0.000 1.049 519 K CA 1.369 57.674 56.287 0.030 0.000 0.927 519 K CB 0.034 32.545 32.500 0.019 0.000 0.713 519 K HN 0.046 nan 8.250 nan 0.000 0.443 520 K N 1.183 121.599 120.400 0.026 0.000 2.097 520 K HA -0.122 4.206 4.320 0.013 0.000 0.205 520 K C 1.888 178.508 176.600 0.034 0.000 1.050 520 K CA 1.208 57.510 56.287 0.025 0.000 0.938 520 K CB -0.209 32.298 32.500 0.012 0.000 0.718 520 K HN 0.198 nan 8.250 nan 0.000 0.442 521 K N 0.952 121.369 120.400 0.029 0.000 2.063 521 K HA -0.060 4.268 4.320 0.013 0.000 0.208 521 K C 2.343 178.979 176.600 0.059 0.000 1.048 521 K CA 1.077 57.379 56.287 0.024 0.000 0.928 521 K CB -0.229 32.270 32.500 -0.002 0.000 0.713 521 K HN 0.059 nan 8.250 nan 0.000 0.442 522 L N 0.629 121.913 121.223 0.101 0.000 2.056 522 L HA -0.155 4.192 4.340 0.013 0.000 0.207 522 L C 2.325 179.355 176.870 0.267 0.000 1.078 522 L CA 0.980 55.961 54.840 0.235 0.000 0.749 522 L CB -0.337 41.856 42.059 0.223 0.000 0.901 522 L HN 0.162 nan 8.230 nan 0.000 0.433 523 I N -0.590 120.070 120.570 0.151 0.000 2.179 523 I HA -0.239 3.939 4.170 0.013 0.000 0.242 523 I C 2.536 178.709 176.117 0.094 0.000 1.088 523 I CA 1.065 62.436 61.300 0.118 0.000 1.357 523 I CB -0.303 37.734 38.000 0.061 0.000 1.051 523 I HN 0.229 nan 8.210 nan 0.000 0.409 524 E N -0.168 120.071 120.200 0.064 0.000 2.150 524 E HA -0.221 4.137 4.350 0.013 0.000 0.193 524 E C 2.025 178.631 176.600 0.010 0.000 0.985 524 E CA 1.060 57.477 56.400 0.028 0.000 0.814 524 E CB -0.494 29.216 29.700 0.017 0.000 0.752 524 E HN 0.581 nan 8.360 nan 0.000 0.466 525 H N -0.900 118.107 119.070 -0.106 0.000 2.307 525 H HA -0.056 4.508 4.556 0.013 0.000 0.303 525 H C 1.639 176.782 175.328 -0.308 0.000 1.073 525 H CA 1.305 57.192 56.048 -0.268 0.000 1.338 525 H CB 0.028 29.520 29.762 -0.450 0.000 1.389 525 H HN 0.095 nan 8.280 nan 0.000 0.503 526 F N -0.462 119.536 119.950 0.080 0.000 2.317 526 F HA 0.145 4.680 4.527 0.013 0.000 0.293 526 F C 2.437 178.228 175.800 -0.015 0.000 1.085 526 F CA 1.048 59.062 58.000 0.023 0.000 1.390 526 F CB -0.232 38.818 39.000 0.082 0.000 1.077 526 F HN 0.455 nan 8.300 nan 0.000 0.517 527 G N -0.213 108.683 108.800 0.161 0.000 2.609 527 G HA2 -0.314 3.653 3.960 0.013 0.000 0.235 527 G HA3 -0.314 3.653 3.960 0.013 0.000 0.235 527 G C 0.444 175.389 174.900 0.074 0.000 1.177 527 G CA 0.588 45.734 45.100 0.078 0.000 0.707 527 G HN 0.782 nan 8.290 nan 0.000 0.513 528 S N -1.128 114.631 115.700 0.098 0.000 2.579 528 S HA 0.725 5.203 4.470 0.013 0.000 0.272 528 S C 0.898 175.515 174.600 0.029 0.000 1.141 528 S CA -0.062 58.168 58.200 0.051 0.000 0.843 528 S CB 1.680 64.901 63.200 0.036 0.000 1.122 528 S HN 0.533 nan 8.310 nan 0.000 0.468 529 L N 1.106 122.329 121.223 -0.001 0.000 2.042 529 L HA -0.103 4.245 4.340 0.013 0.000 0.210 529 L C 2.876 179.722 176.870 -0.041 0.000 1.076 529 L CA 2.142 56.962 54.840 -0.034 0.000 0.749 529 L CB -0.563 41.480 42.059 -0.026 0.000 0.893 529 L HN 0.997 nan 8.230 nan 0.000 0.432 530 E N 0.355 120.548 120.200 -0.013 0.000 2.065 530 E HA -0.284 4.074 4.350 0.013 0.000 0.201 530 E C 1.944 178.540 176.600 -0.007 0.000 1.016 530 E CA 1.871 58.267 56.400 -0.007 0.000 0.818 530 E CB 0.050 29.755 29.700 0.009 0.000 0.749 530 E HN 0.462 nan 8.360 nan 0.000 0.453 531 N N 0.609 119.324 118.700 0.024 0.000 2.106 531 N HA -0.138 4.610 4.740 0.013 0.000 0.188 531 N C 2.029 177.520 175.510 -0.032 0.000 1.029 531 N CA 1.065 54.164 53.050 0.083 0.000 0.848 531 N CB -0.377 38.232 38.487 0.205 0.000 1.007 531 N HN 0.301 nan 8.380 nan 0.000 0.423 532 I N 1.204 121.610 120.570 -0.273 0.000 2.361 532 I HA -0.182 3.996 4.170 0.013 0.000 0.251 532 I C 1.915 177.776 176.117 -0.426 0.000 1.133 532 I CA 0.983 61.788 61.300 -0.826 0.000 1.413 532 I CB 0.112 37.609 38.000 -0.839 0.000 1.073 532 I HN 0.056 nan 8.210 nan 0.000 0.424 533 R N -0.035 120.338 120.500 -0.213 0.000 2.235 533 R HA -0.078 4.270 4.340 0.013 0.000 0.213 533 R C 2.185 178.435 176.300 -0.083 0.000 1.059 533 R CA 1.297 57.321 56.100 -0.127 0.000 0.997 533 R CB -0.177 30.076 30.300 -0.078 0.000 0.884 533 R HN 0.467 nan 8.270 nan 0.000 0.462 534 S N -0.410 115.250 115.700 -0.065 0.000 2.558 534 S HA 0.192 4.670 4.470 0.013 0.000 0.217 534 S C 0.745 175.352 174.600 0.011 0.000 0.975 534 S CA -0.217 57.976 58.200 -0.011 0.000 0.912 534 S CB 0.422 63.635 63.200 0.022 0.000 0.776 534 S HN 0.205 nan 8.310 nan 0.000 0.526 535 A N 2.178 124.983 122.820 -0.024 0.000 2.304 535 A HA 0.695 5.023 4.320 0.013 0.000 0.301 535 A C 0.561 178.160 177.584 0.026 0.000 1.132 535 A CA -0.302 51.767 52.037 0.053 0.000 0.819 535 A CB 0.681 19.734 19.000 0.088 0.000 1.094 535 A HN 0.650 nan 8.150 nan 0.000 0.492 536 S N 1.310 117.050 115.700 0.067 0.000 2.593 536 S HA 0.212 4.690 4.470 0.013 0.000 0.269 536 S C 1.082 175.707 174.600 0.042 0.000 1.334 536 S CA -0.034 58.193 58.200 0.044 0.000 1.015 536 S CB 0.472 63.701 63.200 0.049 0.000 0.912 536 S HN 1.239 nan 8.310 nan 0.000 0.541 537 L N 1.194 122.429 121.223 0.022 0.000 2.043 537 L HA -0.101 4.247 4.340 0.013 0.000 0.212 537 L C 2.259 179.148 176.870 0.031 0.000 1.075 537 L CA 2.128 56.978 54.840 0.018 0.000 0.752 537 L CB -1.225 40.840 42.059 0.009 0.000 0.891 537 L HN 0.861 nan 8.230 nan 0.000 0.432 538 E N -0.373 119.847 120.200 0.033 0.000 2.072 538 E HA -0.236 4.122 4.350 0.013 0.000 0.191 538 E C 2.123 178.748 176.600 0.042 0.000 0.985 538 E CA 1.421 57.839 56.400 0.030 0.000 0.801 538 E CB -0.223 29.492 29.700 0.025 0.000 0.750 538 E HN 0.693 nan 8.360 nan 0.000 0.452 539 E N 0.561 120.806 120.200 0.076 0.000 2.031 539 E HA -0.194 4.164 4.350 0.013 0.000 0.193 539 E C 2.019 178.686 176.600 0.113 0.000 0.994 539 E CA 1.154 57.616 56.400 0.103 0.000 0.800 539 E CB -0.139 29.685 29.700 0.205 0.000 0.752 539 E HN 0.224 nan 8.360 nan 0.000 0.447 540 I N 1.292 121.972 120.570 0.183 0.000 2.151 540 I HA -0.317 3.861 4.170 0.013 0.000 0.243 540 I C 2.674 178.831 176.117 0.067 0.000 1.080 540 I CA 1.221 62.629 61.300 0.181 0.000 1.339 540 I CB -0.479 37.580 38.000 0.099 0.000 1.039 540 I HN 0.223 nan 8.210 nan 0.000 0.409 541 A N 0.736 123.578 122.820 0.035 0.000 1.908 541 A HA -0.221 4.107 4.320 0.013 0.000 0.218 541 A C 2.415 179.991 177.584 -0.013 0.000 1.181 541 A CA 1.604 53.646 52.037 0.009 0.000 0.627 541 A CB -0.604 18.400 19.000 0.008 0.000 0.818 541 A HN 0.337 nan 8.150 nan 0.000 0.445 542 R N -0.769 119.716 120.500 -0.025 0.000 2.115 542 R HA -0.064 4.284 4.340 0.013 0.000 0.230 542 R C 1.989 178.227 176.300 -0.102 0.000 1.111 542 R CA 1.326 57.394 56.100 -0.054 0.000 0.976 542 R CB -0.455 29.814 30.300 -0.051 0.000 0.870 542 R HN 0.421 nan 8.270 nan 0.000 0.445 543 V N 1.860 121.678 119.914 -0.159 0.000 2.407 543 V HA -0.199 3.929 4.120 0.013 0.000 0.248 543 V C 2.097 178.125 176.094 -0.110 0.000 1.055 543 V CA 1.912 64.067 62.300 -0.242 0.000 1.049 543 V CB -0.358 31.251 31.823 -0.356 0.000 0.662 543 V HN 0.426 nan 8.190 nan 0.000 0.455 544 I N -2.740 117.798 120.570 -0.053 0.000 4.018 544 I HA 0.541 4.719 4.170 0.013 0.000 0.337 544 I C 1.383 177.488 176.117 -0.020 0.000 1.327 544 I CA 0.706 61.992 61.300 -0.025 0.000 1.100 544 I CB 0.170 38.170 38.000 -0.001 0.000 1.025 544 I HN 0.329 nan 8.210 nan 0.000 0.396 545 G N 1.883 110.668 108.800 -0.025 0.000 2.160 545 G HA2 -0.279 3.689 3.960 0.013 0.000 0.251 545 G HA3 -0.279 3.689 3.960 0.013 0.000 0.251 545 G C 0.163 175.057 174.900 -0.010 0.000 1.008 545 G CA 0.425 45.514 45.100 -0.018 0.000 0.724 545 G HN 0.691 nan 8.290 nan 0.000 0.514 546 S N -1.443 114.252 115.700 -0.007 0.000 2.689 546 S HA 0.604 5.082 4.470 0.013 0.000 0.274 546 S C 1.116 175.715 174.600 -0.000 0.000 1.176 546 S CA 0.749 58.947 58.200 -0.003 0.000 1.014 546 S CB 1.117 64.315 63.200 -0.002 0.000 1.071 546 S HN 0.394 nan 8.310 nan 0.000 0.478 547 T N 3.463 118.017 114.554 -0.000 0.000 2.857 547 T HA -0.048 4.310 4.350 0.013 0.000 0.266 547 T C 1.623 176.323 174.700 0.001 0.000 1.048 547 T CA 1.514 63.615 62.100 0.002 0.000 1.139 547 T CB -0.254 68.615 68.868 0.001 0.000 0.874 547 T HN 0.715 nan 8.240 nan 0.000 0.455 548 E N 1.145 121.344 120.200 -0.000 0.000 2.058 548 E HA -0.079 4.279 4.350 0.013 0.000 0.194 548 E C 1.931 178.530 176.600 -0.001 0.000 0.997 548 E CA 1.135 57.534 56.400 -0.001 0.000 0.801 548 E CB -0.383 29.316 29.700 -0.001 0.000 0.746 548 E HN 0.509 nan 8.360 nan 0.000 0.450 549 I N 0.176 120.746 120.570 -0.000 0.000 2.315 549 I HA -0.213 3.965 4.170 0.013 0.000 0.248 549 I C 2.346 178.464 176.117 0.001 0.000 1.117 549 I CA 0.864 62.164 61.300 0.000 0.000 1.404 549 I CB -0.358 37.643 38.000 0.002 0.000 1.071 549 I HN 0.172 nan 8.210 nan 0.000 0.419 550 A N 1.057 123.878 122.820 0.003 0.000 1.978 550 A HA -0.208 4.120 4.320 0.013 0.000 0.220 550 A C 2.394 179.975 177.584 -0.005 0.000 1.170 550 A CA 1.477 53.516 52.037 0.004 0.000 0.636 550 A CB -0.549 18.458 19.000 0.011 0.000 0.810 550 A HN 0.337 nan 8.150 nan 0.000 0.448 551 R N -0.692 119.805 120.500 -0.004 0.000 2.096 551 R HA -0.078 4.270 4.340 0.013 0.000 0.235 551 R C 2.380 178.674 176.300 -0.010 0.000 1.127 551 R CA 1.425 57.520 56.100 -0.007 0.000 0.968 551 R CB -0.291 30.006 30.300 -0.005 0.000 0.861 551 R HN 0.511 nan 8.270 nan 0.000 0.440 552 R N 0.262 120.757 120.500 -0.009 0.000 2.092 552 R HA -0.055 4.293 4.340 0.013 0.000 0.231 552 R C 2.299 178.590 176.300 -0.015 0.000 1.119 552 R CA 1.126 57.220 56.100 -0.010 0.000 0.970 552 R CB -0.407 29.889 30.300 -0.007 0.000 0.864 552 R HN 0.065 nan 8.270 nan 0.000 0.440 553 V N 1.940 121.844 119.914 -0.017 0.000 2.255 553 V HA -0.250 3.878 4.120 0.013 0.000 0.247 553 V C 2.422 178.492 176.094 -0.040 0.000 1.051 553 V CA 1.734 64.018 62.300 -0.028 0.000 1.018 553 V CB -0.479 31.327 31.823 -0.028 0.000 0.641 553 V HN 0.279 nan 8.190 nan 0.000 0.445 554 L N -0.268 120.933 121.223 -0.038 0.000 2.042 554 L HA -0.211 4.137 4.340 0.013 0.000 0.210 554 L C 2.422 179.273 176.870 -0.031 0.000 1.076 554 L CA 1.631 56.447 54.840 -0.041 0.000 0.749 554 L CB -0.829 41.212 42.059 -0.031 0.000 0.893 554 L HN 0.367 nan 8.230 nan 0.000 0.432 555 D N 0.299 120.686 120.400 -0.023 0.000 2.087 555 D HA -0.198 4.450 4.640 0.013 0.000 0.192 555 D C 2.158 178.446 176.300 -0.020 0.000 0.993 555 D CA 1.277 55.265 54.000 -0.018 0.000 0.828 555 D CB -0.128 40.664 40.800 -0.014 0.000 0.968 555 D HN 0.128 nan 8.370 nan 0.000 0.448 556 I N 0.873 121.430 120.570 -0.022 0.000 2.286 556 I HA -0.132 4.046 4.170 0.013 0.000 0.248 556 I C 1.527 177.628 176.117 -0.027 0.000 1.115 556 I CA 0.480 61.767 61.300 -0.021 0.000 1.392 556 I CB -1.203 36.786 38.000 -0.019 0.000 1.065 556 I HN 0.006 nan 8.210 nan 0.000 0.418 557 L N 0.000 121.200 121.223 -0.038 0.000 2.949 557 L HA 0.000 4.348 4.340 0.013 0.000 0.249 557 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 557 L CB 0.000 42.018 42.059 -0.068 0.000 0.961 557 L HN 0.000 nan 8.230 nan 0.000 0.502