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 2gwl_1_A DATA FIRST_RESID 392 DATA SEQUENCE SKQIQALRYY SAQGYSVINK YLRGDDYPET QAKETLLSRD YLSTNEPSDE DATA SEQUENCE EFKNAMSVYI NDIAEGLSSL PETDHRVVYR GLKLDKPALS DVLKEYTTIG DATA SEQUENCE NIIIDKAFMS TSPDKAWIND TILNIYLEKG HKGRILGDVA HFKGEAEMLF DATA SEQUENCE PPNTKLKIES IVNCGSQDFA SQLSKLRLSD DATADTNRIK RIINMRVLNS 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 392 S HA 0.000 nan 4.470 nan 0.000 0.327 392 S C 0.000 174.615 174.600 0.025 0.000 1.055 392 S CA 0.000 58.211 58.200 0.019 0.000 1.107 392 S CB 0.000 63.212 63.200 0.020 0.000 0.593 393 K N 0.521 120.935 120.400 0.022 0.000 2.209 393 K HA -0.125 4.193 4.320 -0.003 0.000 0.204 393 K C 1.648 178.286 176.600 0.062 0.000 1.048 393 K CA 1.979 58.282 56.287 0.027 0.000 0.940 393 K CB -0.236 32.270 32.500 0.009 0.000 0.729 393 K HN 0.567 nan 8.250 nan 0.000 0.451 394 Q N 0.388 120.225 119.800 0.061 0.000 2.083 394 Q HA -0.018 4.320 4.340 -0.003 0.000 0.198 394 Q C 1.929 177.971 176.000 0.069 0.000 0.969 394 Q CA 1.082 56.930 55.803 0.075 0.000 0.838 394 Q CB -0.021 28.752 28.738 0.057 0.000 0.900 394 Q HN 0.259 nan 8.270 nan 0.000 0.436 395 I N 0.741 121.343 120.570 0.053 0.000 2.286 395 I HA -0.272 3.897 4.170 -0.003 0.000 0.248 395 I C 2.004 178.165 176.117 0.073 0.000 1.115 395 I CA 1.521 62.853 61.300 0.052 0.000 1.392 395 I CB -0.910 37.114 38.000 0.038 0.000 1.065 395 I HN 0.387 nan 8.210 nan 0.000 0.418 396 Q N 0.315 120.159 119.800 0.073 0.000 2.124 396 Q HA -0.156 4.183 4.340 -0.003 0.000 0.202 396 Q C 2.403 178.489 176.000 0.143 0.000 0.977 396 Q CA 1.840 57.696 55.803 0.089 0.000 0.850 396 Q CB -0.187 28.585 28.738 0.057 0.000 0.901 396 Q HN 0.544 nan 8.270 nan 0.000 0.429 397 A N 0.700 123.614 122.820 0.158 0.000 1.933 397 A HA -0.167 4.152 4.320 -0.003 0.000 0.218 397 A C 2.006 179.740 177.584 0.250 0.000 1.175 397 A CA 1.084 53.269 52.037 0.247 0.000 0.628 397 A CB -0.499 18.663 19.000 0.270 0.000 0.814 397 A HN 0.354 nan 8.150 nan 0.000 0.444 398 L N -0.154 121.156 121.223 0.145 0.000 2.056 398 L HA -0.073 4.266 4.340 -0.003 0.000 0.207 398 L C 2.379 179.349 176.870 0.167 0.000 1.078 398 L CA 1.746 56.646 54.840 0.100 0.000 0.749 398 L CB -0.579 41.500 42.059 0.033 0.000 0.901 398 L HN 0.332 nan 8.230 nan 0.000 0.433 399 R N -1.696 118.896 120.500 0.154 0.000 2.083 399 R HA -0.247 4.092 4.340 -0.003 0.000 0.237 399 R C 2.288 178.690 176.300 0.170 0.000 1.137 399 R CA 2.087 58.275 56.100 0.147 0.000 0.951 399 R CB -0.850 29.526 30.300 0.127 0.000 0.851 399 R HN 0.450 nan 8.270 nan 0.000 0.434 400 Y N 0.350 120.706 120.300 0.093 0.000 2.181 400 Y HA -0.322 4.227 4.550 -0.002 0.000 0.288 400 Y C 2.249 178.199 175.900 0.085 0.000 1.146 400 Y CA 1.580 59.724 58.100 0.074 0.000 1.164 400 Y CB -0.482 38.050 38.460 0.120 0.000 0.982 400 Y HN 0.091 nan 8.280 nan 0.000 0.515 401 Y N 0.070 120.464 120.300 0.157 0.000 2.069 401 Y HA -0.366 4.182 4.550 -0.003 0.000 0.278 401 Y C 2.901 178.817 175.900 0.027 0.000 1.175 401 Y CA 2.302 60.408 58.100 0.009 0.000 1.134 401 Y CB -1.106 37.253 38.460 -0.168 0.000 0.965 401 Y HN 0.220 nan 8.280 nan 0.000 0.498 402 S N -0.189 115.537 115.700 0.043 0.000 2.359 402 S HA -0.244 4.224 4.470 -0.003 0.000 0.224 402 S C 2.199 176.757 174.600 -0.069 0.000 1.035 402 S CA 1.567 59.754 58.200 -0.022 0.000 1.018 402 S CB -0.905 62.344 63.200 0.082 0.000 0.876 402 S HN 0.674 nan 8.310 nan 0.000 0.448 403 A N 0.662 123.374 122.820 -0.180 0.000 1.897 403 A HA -0.039 4.280 4.320 -0.003 0.000 0.215 403 A C 2.020 179.421 177.584 -0.304 0.000 1.181 403 A CA 1.651 53.416 52.037 -0.452 0.000 0.620 403 A CB -0.319 18.229 19.000 -0.752 0.000 0.821 403 A HN 0.840 nan 8.150 nan 0.000 0.443 404 Q N -3.964 115.577 119.800 -0.431 0.000 2.142 404 Q HA 0.154 4.492 4.340 -0.003 0.000 0.216 404 Q C 1.708 177.289 176.000 -0.697 0.000 0.708 404 Q CA 0.559 56.031 55.803 -0.553 0.000 0.879 404 Q CB -0.419 27.964 28.738 -0.592 0.000 1.261 404 Q HN 0.306 nan 8.270 nan 0.000 0.452 405 G N 1.588 110.018 108.800 -0.617 0.000 2.471 405 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.219 405 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.219 405 G C 1.313 176.010 174.900 -0.340 0.000 1.125 405 G CA 1.109 46.076 45.100 -0.221 0.000 0.775 405 G HN 0.558 nan 8.290 nan 0.000 0.548 406 Y N 1.903 121.819 120.300 -0.639 0.000 2.384 406 Y HA -0.104 4.445 4.550 -0.002 0.000 0.289 406 Y C 2.552 178.341 175.900 -0.184 0.000 1.152 406 Y CA 1.027 58.729 58.100 -0.663 0.000 1.258 406 Y CB -0.728 37.173 38.460 -0.931 0.000 0.979 406 Y HN 0.207 nan 8.280 nan 0.000 0.549 407 S N -1.042 114.006 115.700 -1.087 0.000 2.522 407 S HA 0.002 4.470 4.470 -0.003 0.000 0.227 407 S C 1.425 175.917 174.600 -0.180 0.000 0.986 407 S CA 0.752 58.567 58.200 -0.641 0.000 0.929 407 S CB -0.440 62.322 63.200 -0.731 0.000 0.769 407 S HN 0.315 nan 8.310 nan 0.000 0.529 408 V N 0.411 120.272 119.914 -0.088 0.000 3.090 408 V HA 0.235 4.353 4.120 -0.003 0.000 0.237 408 V C 2.163 178.339 176.094 0.138 0.000 1.209 408 V CA 0.075 62.432 62.300 0.095 0.000 1.209 408 V CB -0.114 31.788 31.823 0.133 0.000 0.971 408 V HN 0.338 nan 8.190 nan 0.000 0.477 409 I N 1.393 122.040 120.570 0.128 0.000 2.353 409 I HA -0.108 4.061 4.170 -0.003 0.000 0.248 409 I C 2.197 178.477 176.117 0.271 0.000 1.119 409 I CA 1.384 62.798 61.300 0.190 0.000 1.417 409 I CB -1.067 37.064 38.000 0.218 0.000 1.078 409 I HN 0.375 nan 8.210 nan 0.000 0.421 410 N N 1.212 120.079 118.700 0.278 0.000 2.142 410 N HA -0.145 4.594 4.740 -0.003 0.000 0.186 410 N C 1.751 177.376 175.510 0.192 0.000 1.023 410 N CA 1.066 54.278 53.050 0.270 0.000 0.852 410 N CB -0.202 38.458 38.487 0.289 0.000 0.998 410 N HN 0.399 nan 8.380 nan 0.000 0.424 411 K N 0.062 120.573 120.400 0.185 0.000 2.057 411 K HA -0.161 4.157 4.320 -0.003 0.000 0.207 411 K C 2.003 178.703 176.600 0.166 0.000 1.049 411 K CA 0.953 57.348 56.287 0.180 0.000 0.931 411 K CB -0.346 32.286 32.500 0.220 0.000 0.714 411 K HN 0.172 nan 8.250 nan 0.000 0.440 412 Y N 1.997 122.284 120.300 -0.022 0.000 2.070 412 Y HA -0.234 4.314 4.550 -0.003 0.000 0.280 412 Y C 1.870 177.705 175.900 -0.108 0.000 1.148 412 Y CA 1.521 59.459 58.100 -0.270 0.000 1.125 412 Y CB -0.407 37.770 38.460 -0.471 0.000 0.975 412 Y HN -0.075 nan 8.280 nan 0.000 0.492 413 L N -0.146 121.081 121.223 0.007 0.000 2.191 413 L HA -0.206 4.133 4.340 -0.003 0.000 0.212 413 L C 2.402 179.234 176.870 -0.064 0.000 1.103 413 L CA 1.394 56.195 54.840 -0.064 0.000 0.769 413 L CB -0.430 41.659 42.059 0.049 0.000 0.908 413 L HN 0.159 nan 8.230 nan 0.000 0.438 414 R N -0.260 120.239 120.500 -0.001 0.000 2.276 414 R HA 0.037 4.375 4.340 -0.003 0.000 0.203 414 R C 1.450 177.743 176.300 -0.011 0.000 1.017 414 R CA 0.660 56.766 56.100 0.011 0.000 1.010 414 R CB -0.021 30.311 30.300 0.054 0.000 0.900 414 R HN 0.457 nan 8.270 nan 0.000 0.469 415 G N 1.068 109.842 108.800 -0.045 0.000 2.157 415 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.248 415 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.248 415 G C -0.406 174.524 174.900 0.050 0.000 0.979 415 G CA 0.086 45.170 45.100 -0.026 0.000 0.650 415 G HN 0.265 nan 8.290 nan 0.000 0.529 416 D N 0.692 121.144 120.400 0.087 0.000 2.358 416 D HA 0.388 5.026 4.640 -0.003 0.000 0.244 416 D C 0.454 176.872 176.300 0.196 0.000 1.163 416 D CA -0.354 53.716 54.000 0.117 0.000 0.945 416 D CB 0.561 41.428 40.800 0.112 0.000 1.152 416 D HN 0.125 nan 8.370 nan 0.000 0.451 417 D N -0.047 120.439 120.400 0.142 0.000 2.571 417 D HA -0.028 4.610 4.640 -0.003 0.000 0.231 417 D C -0.746 175.678 176.300 0.207 0.000 1.133 417 D CA 0.636 54.709 54.000 0.122 0.000 0.862 417 D CB 0.001 40.825 40.800 0.040 0.000 1.179 417 D HN 0.318 nan 8.370 nan 0.000 0.474 418 Y N 0.032 120.393 120.300 0.102 0.000 2.638 418 Y HA 0.684 5.232 4.550 -0.003 0.000 0.339 418 Y C -2.757 173.198 175.900 0.093 0.000 1.084 418 Y CA -2.635 55.537 58.100 0.120 0.000 1.068 418 Y CB 0.667 39.252 38.460 0.208 0.000 1.294 418 Y HN 0.109 nan 8.280 nan 0.000 0.480 419 P HA 0.245 nan 4.420 nan 0.000 0.277 419 P C -0.308 176.995 177.300 0.004 0.000 1.354 419 P CA -0.045 63.056 63.100 0.001 0.000 0.891 419 P CB 1.067 32.802 31.700 0.058 0.000 1.058 420 E N 0.984 121.045 120.200 -0.232 0.000 2.072 420 E HA -0.111 4.238 4.350 -0.003 0.000 0.190 420 E C 1.174 177.745 176.600 -0.049 0.000 0.982 420 E CA 1.360 57.642 56.400 -0.197 0.000 0.803 420 E CB -0.460 29.017 29.700 -0.372 0.000 0.755 420 E HN 0.401 nan 8.360 nan 0.000 0.453 421 T N 1.648 116.163 114.554 -0.065 0.000 2.746 421 T HA -0.147 4.201 4.350 -0.003 0.000 0.267 421 T C 1.853 176.568 174.700 0.025 0.000 1.039 421 T CA 0.996 63.077 62.100 -0.031 0.000 1.142 421 T CB -0.097 68.748 68.868 -0.038 0.000 0.866 421 T HN 0.063 nan 8.240 nan 0.000 0.444 422 Q N 0.759 120.587 119.800 0.046 0.000 2.079 422 Q HA 0.061 4.399 4.340 -0.003 0.000 0.200 422 Q C 2.766 178.838 176.000 0.120 0.000 0.974 422 Q CA 1.458 57.303 55.803 0.069 0.000 0.840 422 Q CB -0.751 28.020 28.738 0.056 0.000 0.898 422 Q HN 0.584 nan 8.270 nan 0.000 0.430 423 A N 1.542 124.486 122.820 0.206 0.000 1.883 423 A HA -0.224 4.094 4.320 -0.003 0.000 0.217 423 A C 2.121 179.857 177.584 0.253 0.000 1.186 423 A CA 1.774 53.972 52.037 0.269 0.000 0.624 423 A CB -0.377 18.921 19.000 0.496 0.000 0.822 423 A HN 0.280 nan 8.150 nan 0.000 0.444 424 K N -0.435 120.128 120.400 0.271 0.000 2.057 424 K HA -0.126 4.192 4.320 -0.003 0.000 0.207 424 K C 1.973 178.632 176.600 0.099 0.000 1.049 424 K CA 1.366 57.783 56.287 0.216 0.000 0.931 424 K CB -0.163 32.392 32.500 0.091 0.000 0.714 424 K HN 0.503 nan 8.250 nan 0.000 0.440 425 E N 0.327 120.564 120.200 0.062 0.000 2.077 425 E HA -0.147 4.201 4.350 -0.003 0.000 0.193 425 E C 2.093 178.693 176.600 -0.001 0.000 0.989 425 E CA 1.318 57.734 56.400 0.027 0.000 0.800 425 E CB -0.358 29.356 29.700 0.024 0.000 0.746 425 E HN 0.286 nan 8.360 nan 0.000 0.452 426 T N 2.184 116.735 114.554 -0.004 0.000 2.708 426 T HA -0.110 4.238 4.350 -0.003 0.000 0.266 426 T C 2.156 176.744 174.700 -0.188 0.000 1.037 426 T CA 0.890 62.927 62.100 -0.104 0.000 1.146 426 T CB -0.246 68.575 68.868 -0.080 0.000 0.865 426 T HN 0.081 nan 8.240 nan 0.000 0.435 427 L N 0.324 121.476 121.223 -0.118 0.000 2.046 427 L HA -0.064 4.274 4.340 -0.003 0.000 0.208 427 L C 2.481 179.359 176.870 0.013 0.000 1.077 427 L CA 1.125 55.946 54.840 -0.032 0.000 0.747 427 L CB -0.658 41.403 42.059 0.004 0.000 0.896 427 L HN 0.253 nan 8.230 nan 0.000 0.432 428 L N -1.179 120.043 121.223 -0.001 0.000 1.994 428 L HA -0.219 4.119 4.340 -0.003 0.000 0.208 428 L C 2.852 179.686 176.870 -0.059 0.000 1.071 428 L CA 1.367 56.199 54.840 -0.015 0.000 0.745 428 L CB -0.690 41.368 42.059 -0.001 0.000 0.892 428 L HN 0.198 nan 8.230 nan 0.000 0.431 429 S N -0.137 115.518 115.700 -0.075 0.000 2.374 429 S HA -0.171 4.297 4.470 -0.003 0.000 0.227 429 S C 1.885 176.390 174.600 -0.157 0.000 1.037 429 S CA 1.418 59.557 58.200 -0.102 0.000 1.024 429 S CB -0.111 63.026 63.200 -0.106 0.000 0.861 429 S HN 0.359 nan 8.310 nan 0.000 0.456 430 R N 0.172 120.546 120.500 -0.210 0.000 2.359 430 R HA 0.187 4.525 4.340 -0.003 0.000 0.231 430 R C -0.239 175.808 176.300 -0.423 0.000 0.913 430 R CA 0.510 56.425 56.100 -0.309 0.000 1.075 430 R CB 0.205 30.300 30.300 -0.340 0.000 1.087 430 R HN 0.279 nan 8.270 nan 0.000 0.515 431 D N -1.324 118.916 120.400 -0.266 0.000 3.070 431 D HA -0.199 4.439 4.640 -0.003 0.000 0.210 431 D C 0.183 176.342 176.300 -0.236 0.000 1.103 431 D CA 1.034 54.897 54.000 -0.229 0.000 0.980 431 D CB -1.329 39.334 40.800 -0.229 0.000 1.100 431 D HN 0.321 nan 8.370 nan 0.000 0.423 432 Y N 0.234 120.474 120.300 -0.099 0.000 2.403 432 Y HA 0.106 4.654 4.550 -0.003 0.000 0.291 432 Y C 1.644 177.515 175.900 -0.049 0.000 1.143 432 Y CA 0.932 58.986 58.100 -0.076 0.000 1.257 432 Y CB 0.245 38.640 38.460 -0.108 0.000 0.984 432 Y HN 0.139 nan 8.280 nan 0.000 0.550 433 L N -0.818 120.458 121.223 0.089 0.000 2.381 433 L HA 0.274 4.613 4.340 -0.003 0.000 0.268 433 L C 0.833 177.718 176.870 0.025 0.000 0.997 433 L CA -0.320 54.559 54.840 0.064 0.000 0.818 433 L CB 2.109 44.218 42.059 0.083 0.000 1.310 433 L HN -0.077 nan 8.230 nan 0.000 0.416 434 S N -1.163 114.551 115.700 0.022 0.000 2.517 434 S HA 0.048 4.516 4.470 -0.003 0.000 0.228 434 S C 0.644 175.252 174.600 0.014 0.000 1.060 434 S CA 0.022 58.227 58.200 0.008 0.000 0.937 434 S CB -0.140 63.062 63.200 0.003 0.000 0.840 434 S HN 0.632 nan 8.310 nan 0.000 0.546 435 T N 4.129 118.697 114.554 0.023 0.000 2.905 435 T HA 0.088 4.436 4.350 -0.003 0.000 0.299 435 T C 0.804 175.520 174.700 0.028 0.000 1.024 435 T CA 0.454 62.569 62.100 0.025 0.000 1.151 435 T CB -0.197 68.691 68.868 0.032 0.000 0.987 435 T HN 0.713 nan 8.240 nan 0.000 0.535 436 N N 1.644 120.354 118.700 0.018 0.000 2.449 436 N HA -0.054 4.684 4.740 -0.003 0.000 0.191 436 N C 0.236 175.754 175.510 0.013 0.000 1.161 436 N CA -0.478 52.581 53.050 0.016 0.000 0.863 436 N CB 0.164 38.655 38.487 0.006 0.000 0.980 436 N HN 0.838 nan 8.380 nan 0.000 0.458 437 E N 0.716 120.927 120.200 0.017 0.000 3.666 437 E HA 0.255 4.603 4.350 -0.003 0.000 0.230 437 E C -2.796 173.819 176.600 0.026 0.000 1.235 437 E CA -1.799 54.608 56.400 0.012 0.000 1.096 437 E CB 0.670 30.372 29.700 0.004 0.000 1.287 437 E HN 0.222 nan 8.360 nan 0.000 0.406 438 P HA -0.016 nan 4.420 nan 0.000 0.271 438 P C 0.515 177.857 177.300 0.071 0.000 1.216 438 P CA 0.039 63.186 63.100 0.079 0.000 0.776 438 P CB 1.224 33.012 31.700 0.147 0.000 0.881 439 S N 1.471 117.216 115.700 0.075 0.000 2.587 439 S HA -0.008 4.460 4.470 -0.003 0.000 0.260 439 S C 0.906 175.580 174.600 0.124 0.000 1.353 439 S CA -0.013 58.232 58.200 0.075 0.000 0.995 439 S CB 0.130 63.370 63.200 0.067 0.000 0.912 439 S HN 0.361 nan 8.310 nan 0.000 0.568 440 D N 0.709 121.177 120.400 0.114 0.000 2.117 440 D HA -0.095 4.543 4.640 -0.003 0.000 0.197 440 D C 1.859 178.284 176.300 0.208 0.000 0.987 440 D CA 1.776 55.880 54.000 0.173 0.000 0.829 440 D CB -0.525 40.351 40.800 0.127 0.000 0.961 440 D HN 0.866 nan 8.370 nan 0.000 0.460 441 E N 1.106 121.388 120.200 0.137 0.000 2.038 441 E HA -0.211 4.137 4.350 -0.003 0.000 0.195 441 E C 1.799 178.468 176.600 0.116 0.000 1.000 441 E CA 1.477 57.944 56.400 0.112 0.000 0.803 441 E CB -0.030 29.716 29.700 0.076 0.000 0.750 441 E HN 0.291 nan 8.360 nan 0.000 0.448 442 E N -0.672 119.600 120.200 0.121 0.000 2.118 442 E HA -0.187 4.161 4.350 -0.003 0.000 0.195 442 E C 1.881 178.563 176.600 0.137 0.000 0.992 442 E CA 1.118 57.584 56.400 0.111 0.000 0.804 442 E CB -0.298 29.464 29.700 0.105 0.000 0.741 442 E HN 0.338 nan 8.360 nan 0.000 0.458 443 F N 2.100 122.079 119.950 0.048 0.000 2.113 443 F HA -0.147 4.379 4.527 -0.003 0.000 0.297 443 F C 2.231 178.060 175.800 0.049 0.000 1.103 443 F CA 1.552 59.580 58.000 0.047 0.000 1.248 443 F CB -0.051 38.990 39.000 0.069 0.000 0.999 443 F HN -0.243 nan 8.300 nan 0.000 0.475 444 K N 0.213 120.651 120.400 0.063 0.000 2.057 444 K HA -0.210 4.109 4.320 -0.003 0.000 0.207 444 K C 1.819 178.372 176.600 -0.079 0.000 1.049 444 K CA 1.741 58.021 56.287 -0.011 0.000 0.931 444 K CB -0.306 32.278 32.500 0.140 0.000 0.714 444 K HN 0.253 nan 8.250 nan 0.000 0.440 445 N N 0.787 119.471 118.700 -0.026 0.000 2.166 445 N HA -0.139 4.600 4.740 -0.003 0.000 0.186 445 N C 1.599 177.067 175.510 -0.070 0.000 1.019 445 N CA 1.346 54.381 53.050 -0.025 0.000 0.856 445 N CB -0.336 38.159 38.487 0.013 0.000 0.993 445 N HN 0.304 nan 8.380 nan 0.000 0.426 446 A N 0.969 123.722 122.820 -0.112 0.000 1.897 446 A HA -0.009 4.309 4.320 -0.003 0.000 0.215 446 A C 2.181 179.586 177.584 -0.298 0.000 1.181 446 A CA 0.943 52.898 52.037 -0.137 0.000 0.620 446 A CB -0.271 18.683 19.000 -0.077 0.000 0.821 446 A HN 0.063 nan 8.150 nan 0.000 0.443 447 M N 0.351 119.702 119.600 -0.416 0.000 2.149 447 M HA -0.111 4.367 4.480 -0.003 0.000 0.261 447 M C 2.294 178.450 176.300 -0.239 0.000 1.064 447 M CA 1.679 56.717 55.300 -0.437 0.000 1.102 447 M CB -1.535 30.598 32.600 -0.778 0.000 1.369 447 M HN 0.426 nan 8.290 nan 0.000 0.408 448 S N 0.374 115.980 115.700 -0.157 0.000 2.356 448 S HA -0.088 4.381 4.470 -0.003 0.000 0.223 448 S C 2.121 176.667 174.600 -0.091 0.000 1.032 448 S CA 1.291 59.443 58.200 -0.080 0.000 1.005 448 S CB -0.393 62.784 63.200 -0.039 0.000 0.867 448 S HN 0.301 nan 8.310 nan 0.000 0.449 449 V N 0.961 120.812 119.914 -0.106 0.000 2.343 449 V HA -0.181 3.937 4.120 -0.003 0.000 0.247 449 V C 2.046 178.059 176.094 -0.135 0.000 1.051 449 V CA 1.851 64.115 62.300 -0.060 0.000 1.036 449 V CB -0.888 30.966 31.823 0.051 0.000 0.654 449 V HN 0.542 nan 8.190 nan 0.000 0.451 450 Y N 0.916 120.839 120.300 -0.628 0.000 2.145 450 Y HA -0.214 4.334 4.550 -0.003 0.000 0.286 450 Y C 2.225 177.993 175.900 -0.220 0.000 1.145 450 Y CA 1.448 59.116 58.100 -0.720 0.000 1.148 450 Y CB -0.510 37.379 38.460 -0.953 0.000 0.981 450 Y HN 0.205 nan 8.280 nan 0.000 0.507 451 I N 0.452 120.824 120.570 -0.331 0.000 2.226 451 I HA -0.351 3.818 4.170 -0.003 0.000 0.245 451 I C 2.008 178.103 176.117 -0.037 0.000 1.100 451 I CA 1.465 62.644 61.300 -0.201 0.000 1.374 451 I CB -0.532 37.420 38.000 -0.080 0.000 1.057 451 I HN 0.242 nan 8.210 nan 0.000 0.413 452 N N 0.752 119.429 118.700 -0.039 0.000 2.166 452 N HA -0.186 4.553 4.740 -0.003 0.000 0.186 452 N C 1.463 176.991 175.510 0.030 0.000 1.019 452 N CA 1.317 54.367 53.050 -0.001 0.000 0.856 452 N CB -0.435 38.050 38.487 -0.002 0.000 0.993 452 N HN 0.329 nan 8.380 nan 0.000 0.426 453 D N 0.821 121.250 120.400 0.049 0.000 2.097 453 D HA -0.020 4.618 4.640 -0.003 0.000 0.195 453 D C 2.130 178.469 176.300 0.065 0.000 0.989 453 D CA 0.492 54.549 54.000 0.095 0.000 0.827 453 D CB -0.194 40.730 40.800 0.207 0.000 0.966 453 D HN 0.259 nan 8.370 nan 0.000 0.456 454 I N 1.064 121.644 120.570 0.016 0.000 2.163 454 I HA -0.276 3.893 4.170 -0.003 0.000 0.243 454 I C 2.492 178.633 176.117 0.040 0.000 1.085 454 I CA 1.192 62.462 61.300 -0.050 0.000 1.347 454 I CB -0.285 37.533 38.000 -0.303 0.000 1.044 454 I HN -0.077 nan 8.210 nan 0.000 0.408 455 A N 0.428 123.345 122.820 0.163 0.000 1.902 455 A HA -0.265 4.053 4.320 -0.003 0.000 0.217 455 A C 2.239 179.859 177.584 0.060 0.000 1.181 455 A CA 2.125 54.251 52.037 0.149 0.000 0.623 455 A CB -0.545 18.484 19.000 0.048 0.000 0.818 455 A HN 0.431 nan 8.150 nan 0.000 0.443 456 E N 0.094 120.319 120.200 0.042 0.000 2.106 456 E HA -0.021 4.327 4.350 -0.003 0.000 0.192 456 E C 1.980 178.595 176.600 0.025 0.000 0.984 456 E CA 1.512 57.928 56.400 0.027 0.000 0.806 456 E CB -0.847 28.871 29.700 0.030 0.000 0.750 456 E HN 0.381 nan 8.360 nan 0.000 0.458 457 G N 0.865 109.685 108.800 0.033 0.000 2.418 457 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.217 457 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.217 457 G C 1.535 176.445 174.900 0.016 0.000 1.158 457 G CA 0.970 46.086 45.100 0.027 0.000 0.771 457 G HN 0.360 nan 8.290 nan 0.000 0.545 458 L N 0.989 122.222 121.223 0.016 0.000 2.012 458 L HA -0.017 4.322 4.340 -0.003 0.000 0.210 458 L C 2.866 179.731 176.870 -0.009 0.000 1.073 458 L CA 2.539 57.383 54.840 0.007 0.000 0.748 458 L CB -0.818 41.262 42.059 0.034 0.000 0.891 458 L HN 0.213 nan 8.230 nan 0.000 0.431 459 S N -1.209 114.488 115.700 -0.004 0.000 2.419 459 S HA -0.175 4.293 4.470 -0.003 0.000 0.235 459 S C 2.136 176.724 174.600 -0.020 0.000 1.019 459 S CA 1.379 59.567 58.200 -0.019 0.000 0.982 459 S CB -0.521 62.673 63.200 -0.011 0.000 0.789 459 S HN 0.799 nan 8.310 nan 0.000 0.490 460 S N 0.418 116.113 115.700 -0.009 0.000 2.522 460 S HA 0.199 4.667 4.470 -0.003 0.000 0.227 460 S C 0.639 175.233 174.600 -0.009 0.000 0.986 460 S CA -0.180 58.016 58.200 -0.007 0.000 0.929 460 S CB -0.530 62.672 63.200 0.003 0.000 0.769 460 S HN 0.452 nan 8.310 nan 0.000 0.529 461 L N 1.901 123.115 121.223 -0.014 0.000 2.436 461 L HA 0.382 4.721 4.340 -0.003 0.000 0.265 461 L C -2.318 174.539 176.870 -0.021 0.000 1.168 461 L CA -2.266 52.566 54.840 -0.013 0.000 0.815 461 L CB -0.177 41.873 42.059 -0.014 0.000 1.109 461 L HN 0.030 nan 8.230 nan 0.000 0.462 462 P HA 0.066 nan 4.420 nan 0.000 0.268 462 P C -0.783 176.505 177.300 -0.020 0.000 1.204 462 P CA -0.088 63.004 63.100 -0.013 0.000 0.768 462 P CB 0.447 32.148 31.700 0.001 0.000 0.842 463 E N 0.705 120.884 120.200 -0.035 0.000 2.374 463 E HA 0.330 4.678 4.350 -0.003 0.000 0.260 463 E C 0.240 176.841 176.600 0.002 0.000 1.101 463 E CA -0.148 56.223 56.400 -0.049 0.000 0.907 463 E CB 0.486 30.132 29.700 -0.091 0.000 1.014 463 E HN 0.494 nan 8.360 nan 0.000 0.427 464 T N -2.046 112.538 114.554 0.050 0.000 2.864 464 T HA 0.253 4.602 4.350 -0.003 0.000 0.289 464 T C -0.038 174.714 174.700 0.086 0.000 1.082 464 T CA -0.942 61.219 62.100 0.102 0.000 1.009 464 T CB 1.166 70.199 68.868 0.275 0.000 1.234 464 T HN 0.209 nan 8.240 nan 0.000 0.526 465 D N -0.254 120.130 120.400 -0.027 0.000 2.325 465 D HA 0.098 4.736 4.640 -0.003 0.000 0.225 465 D C -0.103 176.186 176.300 -0.018 0.000 1.096 465 D CA 0.123 54.105 54.000 -0.030 0.000 0.844 465 D CB -0.292 40.467 40.800 -0.068 0.000 0.925 465 D HN 0.572 nan 8.370 nan 0.000 0.513 466 H N 0.429 119.559 119.070 0.100 0.000 3.034 466 H HA 0.105 4.659 4.556 -0.003 0.000 0.324 466 H C 1.367 176.753 175.328 0.096 0.000 1.015 466 H CA 0.460 56.559 56.048 0.085 0.000 1.429 466 H CB 0.861 30.663 29.762 0.067 0.000 1.429 466 H HN -0.261 nan 8.280 nan 0.000 0.585 467 R N 2.191 122.786 120.500 0.159 0.000 2.476 467 R HA 0.244 4.582 4.340 -0.003 0.000 0.276 467 R C -0.630 175.723 176.300 0.087 0.000 0.941 467 R CA -0.031 56.145 56.100 0.126 0.000 1.088 467 R CB 0.682 31.057 30.300 0.125 0.000 1.216 467 R HN 0.401 nan 8.270 nan 0.000 0.533 468 V N 0.415 120.321 119.914 -0.013 0.000 3.012 468 V HA 0.677 4.795 4.120 -0.003 0.000 0.307 468 V C -1.290 174.558 176.094 -0.410 0.000 1.166 468 V CA -0.839 61.316 62.300 -0.242 0.000 0.974 468 V CB 2.594 34.237 31.823 -0.299 0.000 1.040 468 V HN -0.062 nan 8.190 nan 0.000 0.428 469 V N 3.060 122.617 119.914 -0.596 0.000 3.181 469 V HA 0.788 4.906 4.120 -0.003 0.000 0.308 469 V C -1.787 173.801 176.094 -0.843 0.000 1.214 469 V CA -0.898 61.006 62.300 -0.661 0.000 1.053 469 V CB 1.925 33.626 31.823 -0.203 0.000 1.069 469 V HN 0.854 nan 8.190 nan 0.000 0.441 470 Y N 0.109 120.398 120.300 -0.018 0.000 2.499 470 Y HA 0.898 5.447 4.550 -0.001 0.000 0.347 470 Y C 0.077 176.001 175.900 0.039 0.000 0.987 470 Y CA -0.848 57.242 58.100 -0.016 0.000 1.044 470 Y CB 2.150 40.596 38.460 -0.023 0.000 1.245 470 Y HN 0.875 nan 8.280 nan 0.000 0.461 471 R N 0.666 121.283 120.500 0.194 0.000 2.522 471 R HA 0.657 4.995 4.340 -0.003 0.000 0.283 471 R C -1.019 175.358 176.300 0.128 0.000 1.074 471 R CA -0.620 55.570 56.100 0.150 0.000 0.925 471 R CB 1.543 31.891 30.300 0.079 0.000 1.205 471 R HN 0.980 nan 8.270 nan 0.000 0.436 472 G N 4.392 113.279 108.800 0.144 0.000 2.348 472 G HA2 0.587 4.546 3.960 -0.003 0.000 0.312 472 G HA3 0.587 4.546 3.960 -0.003 0.000 0.312 472 G C -0.908 174.023 174.900 0.051 0.000 1.126 472 G CA -0.513 44.653 45.100 0.109 0.000 0.865 472 G HN 0.391 nan 8.290 nan 0.000 0.474 473 L N 0.842 122.070 121.223 0.009 0.000 2.388 473 L HA 0.523 4.861 4.340 -0.003 0.000 0.264 473 L C -0.101 176.747 176.870 -0.036 0.000 0.998 473 L CA -1.043 53.771 54.840 -0.043 0.000 0.817 473 L CB 2.935 44.911 42.059 -0.139 0.000 1.338 473 L HN 0.446 nan 8.230 nan 0.000 0.414 474 K N 2.502 122.879 120.400 -0.038 0.000 2.299 474 K HA 0.434 4.753 4.320 -0.003 0.000 0.268 474 K C -0.009 176.560 176.600 -0.052 0.000 1.075 474 K CA -0.297 55.973 56.287 -0.029 0.000 0.936 474 K CB 0.658 33.150 32.500 -0.014 0.000 1.228 474 K HN 0.645 nan 8.250 nan 0.000 0.454 475 L N 2.794 123.981 121.223 -0.060 0.000 2.664 475 L HA 0.132 4.470 4.340 -0.003 0.000 0.233 475 L C 0.370 177.219 176.870 -0.034 0.000 1.113 475 L CA -0.027 54.770 54.840 -0.071 0.000 0.896 475 L CB 0.478 42.470 42.059 -0.112 0.000 1.163 475 L HN 0.603 nan 8.230 nan 0.000 0.497 476 D N 1.078 121.465 120.400 -0.021 0.000 2.336 476 D HA 0.054 4.692 4.640 -0.003 0.000 0.228 476 D C 0.255 176.551 176.300 -0.007 0.000 1.120 476 D CA 0.198 54.191 54.000 -0.011 0.000 0.839 476 D CB 0.273 41.068 40.800 -0.008 0.000 0.932 476 D HN 0.296 nan 8.370 nan 0.000 0.509 477 K N 1.125 121.521 120.400 -0.008 0.000 2.350 477 K HA 0.106 4.424 4.320 -0.003 0.000 0.279 477 K C -1.655 174.945 176.600 -0.000 0.000 1.027 477 K CA -1.320 54.965 56.287 -0.003 0.000 0.969 477 K CB 0.776 33.275 32.500 -0.002 0.000 0.954 477 K HN -0.216 nan 8.250 nan 0.000 0.474 478 P HA -0.252 nan 4.420 nan 0.000 0.216 478 P C 0.920 178.224 177.300 0.007 0.000 1.153 478 P CA 1.436 64.538 63.100 0.004 0.000 0.858 478 P CB 0.108 31.811 31.700 0.004 0.000 0.789 479 A N -1.349 121.475 122.820 0.008 0.000 2.225 479 A HA -0.070 4.249 4.320 -0.003 0.000 0.215 479 A C 1.765 179.357 177.584 0.013 0.000 1.164 479 A CA 1.045 53.089 52.037 0.011 0.000 0.710 479 A CB -1.242 17.766 19.000 0.013 0.000 0.780 479 A HN 0.192 nan 8.150 nan 0.000 0.473 480 L N -0.010 121.218 121.223 0.009 0.000 2.910 480 L HA 0.042 4.381 4.340 -0.003 0.000 0.252 480 L C 2.083 178.961 176.870 0.013 0.000 1.195 480 L CA 0.567 55.413 54.840 0.009 0.000 1.003 480 L CB 0.156 42.211 42.059 -0.007 0.000 1.328 480 L HN 0.484 nan 8.230 nan 0.000 0.540 481 S N -0.525 115.184 115.700 0.015 0.000 2.400 481 S HA -0.203 4.265 4.470 -0.003 0.000 0.232 481 S C 1.560 176.177 174.600 0.028 0.000 1.025 481 S CA 1.361 59.572 58.200 0.018 0.000 0.993 481 S CB -0.295 62.914 63.200 0.014 0.000 0.808 481 S HN 0.595 nan 8.310 nan 0.000 0.478 482 D N 2.078 122.496 120.400 0.031 0.000 2.103 482 D HA -0.072 4.567 4.640 -0.003 0.000 0.199 482 D C 2.053 178.391 176.300 0.063 0.000 0.978 482 D CA 1.025 55.049 54.000 0.040 0.000 0.829 482 D CB -0.949 39.872 40.800 0.034 0.000 0.981 482 D HN 0.412 nan 8.370 nan 0.000 0.464 483 V N 0.951 120.907 119.914 0.071 0.000 2.343 483 V HA -0.220 3.899 4.120 -0.003 0.000 0.247 483 V C 2.694 178.881 176.094 0.155 0.000 1.051 483 V CA 1.374 63.747 62.300 0.121 0.000 1.036 483 V CB -0.718 31.149 31.823 0.074 0.000 0.654 483 V HN 0.127 nan 8.190 nan 0.000 0.451 484 L N 0.456 121.722 121.223 0.072 0.000 2.012 484 L HA -0.203 4.135 4.340 -0.003 0.000 0.210 484 L C 2.444 179.378 176.870 0.106 0.000 1.073 484 L CA 2.198 57.080 54.840 0.070 0.000 0.748 484 L CB -0.815 41.260 42.059 0.027 0.000 0.891 484 L HN 0.256 nan 8.230 nan 0.000 0.431 485 K N -0.896 119.552 120.400 0.079 0.000 2.063 485 K HA -0.205 4.113 4.320 -0.003 0.000 0.208 485 K C 1.966 178.612 176.600 0.076 0.000 1.048 485 K CA 1.580 57.905 56.287 0.064 0.000 0.928 485 K CB -0.044 32.481 32.500 0.043 0.000 0.713 485 K HN 0.363 nan 8.250 nan 0.000 0.442 486 E N -0.075 120.183 120.200 0.097 0.000 2.051 486 E HA -0.189 4.159 4.350 -0.003 0.000 0.192 486 E C 1.956 178.583 176.600 0.046 0.000 0.991 486 E CA 1.332 57.769 56.400 0.060 0.000 0.799 486 E CB -0.382 29.355 29.700 0.062 0.000 0.748 486 E HN 0.427 nan 8.360 nan 0.000 0.449 487 Y N 0.839 121.142 120.300 0.005 0.000 2.509 487 Y HA -0.079 4.469 4.550 -0.003 0.000 0.293 487 Y C 2.016 177.924 175.900 0.012 0.000 1.133 487 Y CA 1.481 59.585 58.100 0.007 0.000 1.283 487 Y CB 0.149 38.615 38.460 0.010 0.000 1.001 487 Y HN 0.057 nan 8.280 nan 0.000 0.555 488 T N -4.426 110.217 114.554 0.148 0.000 3.174 488 T HA 0.161 4.509 4.350 -0.003 0.000 0.269 488 T C 0.351 175.082 174.700 0.052 0.000 1.017 488 T CA -0.218 61.938 62.100 0.094 0.000 0.899 488 T CB -0.292 68.625 68.868 0.081 0.000 1.077 488 T HN -0.125 nan 8.240 nan 0.000 0.552 489 T N 3.104 117.679 114.554 0.034 0.000 2.747 489 T HA 0.440 4.788 4.350 -0.003 0.000 0.301 489 T C 0.235 174.938 174.700 0.004 0.000 0.952 489 T CA -0.545 61.563 62.100 0.015 0.000 0.983 489 T CB 0.392 69.263 68.868 0.004 0.000 0.930 489 T HN 0.468 nan 8.240 nan 0.000 0.494 490 I N 2.730 123.307 120.570 0.011 0.000 2.752 490 I HA 0.293 4.461 4.170 -0.003 0.000 0.287 490 I C 1.352 177.467 176.117 -0.003 0.000 1.188 490 I CA 1.425 62.730 61.300 0.009 0.000 1.427 490 I CB 0.220 38.229 38.000 0.015 0.000 1.365 490 I HN 0.884 nan 8.210 nan 0.000 0.585 491 G N 4.344 113.139 108.800 -0.008 0.000 2.234 491 G HA2 -0.353 3.606 3.960 -0.003 0.000 0.260 491 G HA3 -0.353 3.606 3.960 -0.003 0.000 0.260 491 G C 0.393 175.277 174.900 -0.028 0.000 0.987 491 G CA 0.375 45.466 45.100 -0.015 0.000 0.625 491 G HN 0.772 nan 8.290 nan 0.000 0.532 492 N N 0.569 119.247 118.700 -0.037 0.000 2.416 492 N HA 0.429 5.168 4.740 -0.003 0.000 0.246 492 N C 0.102 175.565 175.510 -0.078 0.000 1.260 492 N CA 0.227 53.244 53.050 -0.055 0.000 0.897 492 N CB 0.155 38.605 38.487 -0.063 0.000 1.110 492 N HN 0.388 nan 8.380 nan 0.000 0.439 493 I N 3.087 123.611 120.570 -0.078 0.000 2.389 493 I HA 0.368 4.537 4.170 -0.003 0.000 0.288 493 I C -0.242 175.808 176.117 -0.111 0.000 0.999 493 I CA -0.398 60.849 61.300 -0.089 0.000 1.129 493 I CB 1.123 39.087 38.000 -0.061 0.000 1.288 493 I HN 0.362 nan 8.210 nan 0.000 0.444 494 I N 6.639 127.115 120.570 -0.156 0.000 2.474 494 I HA 0.449 4.617 4.170 -0.003 0.000 0.294 494 I C -0.453 175.588 176.117 -0.126 0.000 1.005 494 I CA -0.628 60.566 61.300 -0.177 0.000 1.113 494 I CB 2.069 39.861 38.000 -0.348 0.000 1.289 494 I HN 0.371 nan 8.210 nan 0.000 0.436 495 I N 4.730 125.249 120.570 -0.084 0.000 2.328 495 I HA 0.190 4.358 4.170 -0.003 0.000 0.287 495 I C -0.475 175.618 176.117 -0.040 0.000 1.012 495 I CA -0.450 60.814 61.300 -0.061 0.000 1.195 495 I CB 1.190 39.161 38.000 -0.048 0.000 1.350 495 I HN 0.491 nan 8.210 nan 0.000 0.464 496 D N 6.766 127.145 120.400 -0.036 0.000 2.316 496 D HA 0.114 4.752 4.640 -0.003 0.000 0.245 496 D C 0.756 177.046 176.300 -0.017 0.000 1.171 496 D CA -0.026 53.975 54.000 0.001 0.000 0.856 496 D CB 1.305 42.114 40.800 0.016 0.000 1.090 496 D HN 0.447 nan 8.370 nan 0.000 0.476 497 K N 1.923 122.319 120.400 -0.006 0.000 2.305 497 K HA 0.118 4.437 4.320 -0.003 0.000 0.199 497 K C 0.928 177.505 176.600 -0.037 0.000 1.047 497 K CA 0.093 56.361 56.287 -0.032 0.000 0.976 497 K CB 0.376 32.861 32.500 -0.026 0.000 0.765 497 K HN 0.369 nan 8.250 nan 0.000 0.474 498 A N 0.864 123.698 122.820 0.023 0.000 2.257 498 A HA 0.471 4.789 4.320 -0.003 0.000 0.290 498 A C -0.437 177.178 177.584 0.053 0.000 1.201 498 A CA -0.588 51.505 52.037 0.093 0.000 0.863 498 A CB 0.008 19.116 19.000 0.180 0.000 1.256 498 A HN 0.059 nan 8.150 nan 0.000 0.506 499 F N -0.101 119.895 119.950 0.076 0.000 2.471 499 F HA 0.324 4.849 4.527 -0.003 0.000 0.353 499 F C 0.760 176.639 175.800 0.132 0.000 1.113 499 F CA 0.644 58.679 58.000 0.060 0.000 1.262 499 F CB 0.749 39.718 39.000 -0.053 0.000 1.146 499 F HN 0.391 nan 8.300 nan 0.000 0.578 500 M N 3.682 123.466 119.600 0.307 0.000 2.072 500 M HA 0.257 4.735 4.480 -0.003 0.000 0.331 500 M C -0.572 175.905 176.300 0.295 0.000 1.004 500 M CA -0.284 55.153 55.300 0.227 0.000 0.952 500 M CB 0.997 33.642 32.600 0.074 0.000 1.511 500 M HN 0.530 nan 8.290 nan 0.000 0.422 501 S N 3.705 119.537 115.700 0.220 0.000 2.489 501 S HA 0.594 5.062 4.470 -0.003 0.000 0.277 501 S C -0.239 174.455 174.600 0.157 0.000 1.230 501 S CA -0.286 58.026 58.200 0.186 0.000 1.053 501 S CB 0.400 63.665 63.200 0.107 0.000 0.955 501 S HN 0.802 nan 8.310 nan 0.000 0.488 502 T N 1.249 115.917 114.554 0.189 0.000 2.887 502 T HA 0.698 5.047 4.350 -0.003 0.000 0.292 502 T C -0.563 174.233 174.700 0.160 0.000 1.087 502 T CA -0.833 61.366 62.100 0.165 0.000 1.009 502 T CB 1.600 70.569 68.868 0.169 0.000 1.203 502 T HN 0.486 nan 8.240 nan 0.000 0.518 503 S N 1.164 116.972 115.700 0.181 0.000 2.502 503 S HA 0.582 5.050 4.470 -0.003 0.000 0.304 503 S C -2.024 172.650 174.600 0.123 0.000 1.097 503 S CA -1.942 56.374 58.200 0.194 0.000 1.045 503 S CB 1.717 65.113 63.200 0.327 0.000 1.019 503 S HN 0.634 nan 8.310 nan 0.000 0.481 504 P HA 0.150 nan 4.420 nan 0.000 0.236 504 P C -0.026 177.394 177.300 0.201 0.000 1.177 504 P CA 0.658 63.746 63.100 -0.019 0.000 0.773 504 P CB 0.299 31.845 31.700 -0.256 0.000 0.878 505 D N -0.163 120.376 120.400 0.231 0.000 2.615 505 D HA 0.074 4.712 4.640 -0.003 0.000 0.259 505 D C 0.937 177.308 176.300 0.118 0.000 0.999 505 D CA 0.998 55.106 54.000 0.181 0.000 0.938 505 D CB 0.523 41.385 40.800 0.104 0.000 1.121 505 D HN 0.331 nan 8.370 nan 0.000 0.487 506 K N -0.653 119.792 120.400 0.075 0.000 2.556 506 K HA 0.750 5.069 4.320 -0.003 0.000 0.274 506 K C -1.564 174.915 176.600 -0.202 0.000 0.966 506 K CA -1.052 55.100 56.287 -0.225 0.000 0.865 506 K CB 2.301 34.580 32.500 -0.368 0.000 1.444 506 K HN -0.137 nan 8.250 nan 0.000 0.433 507 A N 1.471 124.060 122.820 -0.385 0.000 2.290 507 A HA 0.483 4.801 4.320 -0.003 0.000 0.310 507 A C -1.441 175.971 177.584 -0.285 0.000 1.202 507 A CA -0.759 51.167 52.037 -0.185 0.000 0.837 507 A CB -0.127 18.757 19.000 -0.193 0.000 1.139 507 A HN 0.599 nan 8.150 nan 0.000 0.509 508 W N 2.916 124.206 121.300 -0.016 0.000 2.356 508 W HA 0.400 5.060 4.660 -0.001 0.000 0.311 508 W C 0.179 176.685 176.519 -0.021 0.000 1.328 508 W CA -0.102 57.231 57.345 -0.020 0.000 1.251 508 W CB 0.369 29.823 29.460 -0.011 0.000 1.280 508 W HN 0.426 nan 8.180 nan 0.000 0.524 509 I N 5.003 125.644 120.570 0.119 0.000 2.683 509 I HA -0.094 4.075 4.170 -0.003 0.000 0.286 509 I C 0.630 176.806 176.117 0.098 0.000 1.175 509 I CA 0.891 62.232 61.300 0.069 0.000 1.429 509 I CB -0.057 37.961 38.000 0.030 0.000 1.371 509 I HN 0.523 nan 8.210 nan 0.000 0.569 510 N N 3.311 122.055 118.700 0.074 0.000 3.277 510 N HA 0.068 4.806 4.740 -0.003 0.000 0.278 510 N C -0.051 175.488 175.510 0.049 0.000 1.544 510 N CA -0.432 52.653 53.050 0.059 0.000 0.869 510 N CB 1.132 39.653 38.487 0.056 0.000 1.584 510 N HN 0.578 nan 8.380 nan 0.000 0.564 511 D N -1.249 119.170 120.400 0.032 0.000 2.182 511 D HA -0.056 4.582 4.640 -0.003 0.000 0.201 511 D C -0.116 176.209 176.300 0.042 0.000 0.986 511 D CA 1.671 55.690 54.000 0.031 0.000 0.847 511 D CB -0.147 40.660 40.800 0.012 0.000 0.942 511 D HN 0.304 nan 8.370 nan 0.000 0.467 512 T N 0.662 115.235 114.554 0.031 0.000 2.809 512 T HA 0.441 4.789 4.350 -0.003 0.000 0.284 512 T C -0.569 174.158 174.700 0.045 0.000 0.992 512 T CA -0.796 61.325 62.100 0.034 0.000 0.957 512 T CB 1.542 70.399 68.868 -0.018 0.000 0.942 512 T HN -0.031 nan 8.240 nan 0.000 0.439 513 I N 4.315 124.926 120.570 0.069 0.000 2.339 513 I HA 0.371 4.539 4.170 -0.003 0.000 0.290 513 I C -0.024 176.140 176.117 0.078 0.000 0.994 513 I CA -1.087 60.253 61.300 0.066 0.000 1.191 513 I CB 1.000 39.022 38.000 0.037 0.000 1.343 513 I HN 0.518 nan 8.210 nan 0.000 0.458 514 L N 5.939 127.213 121.223 0.086 0.000 2.275 514 L HA 0.378 4.716 4.340 -0.003 0.000 0.288 514 L C 0.144 177.061 176.870 0.078 0.000 1.046 514 L CA -0.433 54.456 54.840 0.082 0.000 0.805 514 L CB 0.821 42.927 42.059 0.078 0.000 1.193 514 L HN 0.518 nan 8.230 nan 0.000 0.426 515 N N 4.516 123.230 118.700 0.023 0.000 2.558 515 N HA 0.432 5.171 4.740 -0.003 0.000 0.242 515 N C -1.091 174.242 175.510 -0.295 0.000 0.979 515 N CA -0.279 52.723 53.050 -0.080 0.000 0.931 515 N CB 0.651 39.117 38.487 -0.034 0.000 1.122 515 N HN 0.469 nan 8.380 nan 0.000 0.508 516 I N 3.957 124.289 120.570 -0.397 0.000 2.359 516 I HA 0.243 4.411 4.170 -0.003 0.000 0.284 516 I C -0.517 175.347 176.117 -0.423 0.000 1.018 516 I CA -0.875 60.226 61.300 -0.332 0.000 1.173 516 I CB 0.354 38.199 38.000 -0.259 0.000 1.326 516 I HN 0.370 nan 8.210 nan 0.000 0.462 517 Y N 6.348 126.595 120.300 -0.088 0.000 2.309 517 Y HA 0.480 5.028 4.550 -0.003 0.000 0.327 517 Y C 0.179 176.031 175.900 -0.079 0.000 1.172 517 Y CA -0.215 57.842 58.100 -0.072 0.000 1.280 517 Y CB 0.728 39.166 38.460 -0.036 0.000 1.234 517 Y HN 0.344 nan 8.280 nan 0.000 0.512 518 L N 3.075 124.359 121.223 0.102 0.000 2.362 518 L HA 0.504 4.843 4.340 -0.003 0.000 0.271 518 L C -0.403 176.534 176.870 0.112 0.000 1.002 518 L CA -1.124 53.726 54.840 0.015 0.000 0.818 518 L CB 1.865 43.799 42.059 -0.209 0.000 1.298 518 L HN 0.484 nan 8.230 nan 0.000 0.420 519 E N 1.522 121.809 120.200 0.144 0.000 2.227 519 E HA 0.366 4.714 4.350 -0.003 0.000 0.268 519 E C -0.797 175.934 176.600 0.218 0.000 0.990 519 E CA -0.877 55.611 56.400 0.147 0.000 0.856 519 E CB 1.479 31.239 29.700 0.100 0.000 1.159 519 E HN 0.324 nan 8.360 nan 0.000 0.401 520 K N -0.138 120.349 120.400 0.145 0.000 2.485 520 K HA 0.240 4.559 4.320 -0.003 0.000 0.277 520 K C 0.901 177.544 176.600 0.071 0.000 0.990 520 K CA 0.980 57.334 56.287 0.111 0.000 0.994 520 K CB 0.097 32.630 32.500 0.057 0.000 0.906 520 K HN 0.774 nan 8.250 nan 0.000 0.488 521 G N 1.603 110.391 108.800 -0.020 0.000 2.159 521 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.256 521 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.256 521 G C 0.004 174.862 174.900 -0.069 0.000 0.977 521 G CA 0.691 45.748 45.100 -0.071 0.000 0.652 521 G HN 0.970 nan 8.290 nan 0.000 0.531 522 H N -0.759 118.344 119.070 0.056 0.000 2.801 522 H HA 0.604 5.159 4.556 -0.003 0.000 0.377 522 H C 1.225 176.575 175.328 0.038 0.000 1.304 522 H CA 0.445 56.548 56.048 0.092 0.000 1.451 522 H CB 0.585 30.455 29.762 0.181 0.000 1.474 522 H HN 0.144 nan 8.280 nan 0.000 0.620 523 K N 0.983 121.504 120.400 0.201 0.000 2.404 523 K HA 0.158 4.476 4.320 -0.003 0.000 0.194 523 K C 0.705 177.215 176.600 -0.150 0.000 1.023 523 K CA 0.239 56.541 56.287 0.025 0.000 1.094 523 K CB 0.543 33.090 32.500 0.080 0.000 0.841 523 K HN 0.766 nan 8.250 nan 0.000 0.523 524 G N 1.286 109.899 108.800 -0.311 0.000 2.467 524 G HA2 0.218 4.176 3.960 -0.003 0.000 0.257 524 G HA3 0.218 4.176 3.960 -0.003 0.000 0.257 524 G C -0.344 174.289 174.900 -0.443 0.000 1.227 524 G CA -0.425 43.985 45.100 -1.151 0.000 0.835 524 G HN 0.060 nan 8.290 nan 0.000 0.556 525 R N 1.294 121.566 120.500 -0.381 0.000 2.564 525 R HA 0.218 4.556 4.340 -0.003 0.000 0.284 525 R C -0.654 175.574 176.300 -0.120 0.000 1.031 525 R CA -0.983 55.014 56.100 -0.171 0.000 0.904 525 R CB 1.862 32.095 30.300 -0.111 0.000 1.199 525 R HN 0.358 nan 8.270 nan 0.000 0.443 526 I N 4.652 125.180 120.570 -0.069 0.000 2.598 526 I HA -0.062 4.106 4.170 -0.003 0.000 0.284 526 I C 1.861 177.972 176.117 -0.010 0.000 1.140 526 I CA 0.334 61.609 61.300 -0.041 0.000 1.420 526 I CB 0.352 38.351 38.000 -0.001 0.000 1.387 526 I HN 0.585 nan 8.210 nan 0.000 0.553 527 L N 5.768 126.993 121.223 0.004 0.000 2.131 527 L HA 0.063 4.402 4.340 -0.003 0.000 0.206 527 L C 1.740 178.625 176.870 0.026 0.000 1.087 527 L CA 0.967 55.819 54.840 0.020 0.000 0.767 527 L CB -0.580 41.502 42.059 0.037 0.000 0.917 527 L HN 0.953 nan 8.230 nan 0.000 0.441 528 G N 0.811 109.630 108.800 0.031 0.000 2.596 528 G HA2 -0.403 3.555 3.960 -0.003 0.000 0.295 528 G HA3 -0.403 3.555 3.960 -0.003 0.000 0.295 528 G C 0.283 175.201 174.900 0.029 0.000 1.240 528 G CA 0.616 45.736 45.100 0.033 0.000 0.985 528 G HN 0.301 nan 8.290 nan 0.000 0.555 529 D N 0.148 120.561 120.400 0.022 0.000 2.371 529 D HA 0.175 4.813 4.640 -0.003 0.000 0.221 529 D C 2.445 178.753 176.300 0.014 0.000 0.986 529 D CA 0.821 54.829 54.000 0.013 0.000 0.899 529 D CB 0.019 40.824 40.800 0.009 0.000 0.902 529 D HN 0.284 nan 8.370 nan 0.000 0.530 530 V N 0.656 120.584 119.914 0.025 0.000 2.759 530 V HA -0.068 4.050 4.120 -0.003 0.000 0.256 530 V C 1.308 177.429 176.094 0.046 0.000 1.080 530 V CA 0.734 63.056 62.300 0.036 0.000 1.101 530 V CB -0.674 31.172 31.823 0.038 0.000 0.698 530 V HN 0.203 nan 8.190 nan 0.000 0.477 531 A N -0.796 122.049 122.820 0.041 0.000 2.445 531 A HA 0.126 4.444 4.320 -0.003 0.000 0.242 531 A C 1.438 179.039 177.584 0.027 0.000 1.075 531 A CA 0.086 52.155 52.037 0.052 0.000 0.777 531 A CB -0.122 18.912 19.000 0.056 0.000 1.013 531 A HN 0.501 nan 8.150 nan 0.000 0.493 532 H N 1.347 120.365 119.070 -0.088 0.000 2.284 532 H HA 0.022 4.577 4.556 -0.003 0.000 0.304 532 H C -0.527 174.602 175.328 -0.332 0.000 1.069 532 H CA 1.298 57.200 56.048 -0.243 0.000 1.327 532 H CB 0.004 29.538 29.762 -0.380 0.000 1.387 532 H HN 0.569 nan 8.280 nan 0.000 0.498 533 F N 2.603 122.553 119.950 -0.001 0.000 2.404 533 F HA 0.294 4.819 4.527 -0.003 0.000 0.358 533 F C 0.505 176.284 175.800 -0.034 0.000 1.120 533 F CA -0.412 57.555 58.000 -0.055 0.000 1.144 533 F CB 0.990 39.985 39.000 -0.008 0.000 1.133 533 F HN -0.056 nan 8.300 nan 0.000 0.495 534 K N 0.662 121.122 120.400 0.101 0.000 2.416 534 K HA 0.714 5.032 4.320 -0.003 0.000 0.244 534 K C 0.984 177.638 176.600 0.090 0.000 1.044 534 K CA -0.416 55.915 56.287 0.073 0.000 0.972 534 K CB 1.015 33.531 32.500 0.027 0.000 1.286 534 K HN 0.677 nan 8.250 nan 0.000 0.500 535 G N 0.112 108.958 108.800 0.077 0.000 2.199 535 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.254 535 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.254 535 G C -0.358 174.605 174.900 0.106 0.000 0.982 535 G CA 0.011 45.159 45.100 0.080 0.000 0.632 535 G HN 0.465 nan 8.290 nan 0.000 0.529 536 E N 0.616 120.892 120.200 0.127 0.000 2.165 536 E HA 0.639 4.987 4.350 -0.003 0.000 0.266 536 E C 0.454 177.141 176.600 0.145 0.000 0.889 536 E CA 0.071 56.575 56.400 0.175 0.000 0.756 536 E CB 1.647 31.506 29.700 0.264 0.000 1.131 536 E HN 0.741 nan 8.360 nan 0.000 0.411 537 A N 3.033 125.935 122.820 0.137 0.000 2.483 537 A HA 0.185 4.504 4.320 -0.003 0.000 0.238 537 A C 0.197 177.847 177.584 0.110 0.000 1.070 537 A CA 0.187 52.286 52.037 0.104 0.000 0.770 537 A CB 0.337 19.389 19.000 0.086 0.000 1.008 537 A HN 0.662 nan 8.150 nan 0.000 0.497 538 E N 1.614 121.854 120.200 0.066 0.000 2.287 538 E HA 0.450 4.798 4.350 -0.003 0.000 0.274 538 E C -1.315 175.297 176.600 0.020 0.000 0.896 538 E CA -0.359 56.079 56.400 0.063 0.000 0.788 538 E CB 1.116 30.855 29.700 0.065 0.000 1.244 538 E HN 0.734 nan 8.360 nan 0.000 0.408 539 M N 6.345 125.954 119.600 0.015 0.000 2.088 539 M HA 0.348 4.826 4.480 -0.003 0.000 0.346 539 M C -1.701 174.633 176.300 0.056 0.000 1.111 539 M CA -0.827 54.451 55.300 -0.037 0.000 1.017 539 M CB 0.667 33.214 32.600 -0.088 0.000 1.568 539 M HN 0.557 nan 8.290 nan 0.000 0.445 540 L N 5.805 127.026 121.223 -0.004 0.000 2.322 540 L HA 0.681 5.019 4.340 -0.003 0.000 0.279 540 L C -1.778 175.087 176.870 -0.008 0.000 1.036 540 L CA 0.104 55.016 54.840 0.120 0.000 0.807 540 L CB 1.347 43.474 42.059 0.113 0.000 1.226 540 L HN 0.656 nan 8.230 nan 0.000 0.433 541 F N 4.703 124.720 119.950 0.112 0.000 2.522 541 F HA 0.624 5.149 4.527 -0.003 0.000 0.324 541 F C -1.919 173.915 175.800 0.058 0.000 1.077 541 F CA -1.849 56.198 58.000 0.077 0.000 0.944 541 F CB 1.576 40.601 39.000 0.041 0.000 1.175 541 F HN 0.420 nan 8.300 nan 0.000 0.468 542 P HA 0.205 nan 4.420 nan 0.000 0.274 542 P C -2.766 174.302 177.300 -0.387 0.000 1.256 542 P CA -1.692 61.243 63.100 -0.275 0.000 0.795 542 P CB 0.034 31.631 31.700 -0.171 0.000 1.038 543 P HA -0.001 nan 4.420 nan 0.000 0.266 543 P C -0.038 177.140 177.300 -0.204 0.000 1.193 543 P CA 0.817 63.661 63.100 -0.427 0.000 0.770 543 P CB -0.172 31.246 31.700 -0.469 0.000 0.836 544 N N -1.642 116.983 118.700 -0.126 0.000 2.926 544 N HA -0.103 4.636 4.740 -0.003 0.000 0.249 544 N C -0.779 174.699 175.510 -0.052 0.000 1.100 544 N CA 0.713 53.715 53.050 -0.079 0.000 0.777 544 N CB -2.401 36.039 38.487 -0.079 0.000 1.112 544 N HN 0.368 nan 8.380 nan 0.000 0.552 545 T N 1.727 116.254 114.554 -0.045 0.000 2.902 545 T HA 0.111 4.460 4.350 -0.003 0.000 0.301 545 T C 0.842 175.501 174.700 -0.068 0.000 1.012 545 T CA 0.297 62.371 62.100 -0.043 0.000 1.151 545 T CB 1.138 69.949 68.868 -0.094 0.000 0.946 545 T HN 0.032 nan 8.240 nan 0.000 0.542 546 K N 3.190 123.554 120.400 -0.059 0.000 2.213 546 K HA 0.545 4.863 4.320 -0.003 0.000 0.270 546 K C -0.755 175.794 176.600 -0.085 0.000 1.002 546 K CA -0.541 55.706 56.287 -0.067 0.000 0.868 546 K CB 1.195 33.668 32.500 -0.044 0.000 1.093 546 K HN 0.427 nan 8.250 nan 0.000 0.454 547 L N 2.832 123.987 121.223 -0.112 0.000 2.385 547 L HA 0.448 4.787 4.340 -0.003 0.000 0.273 547 L C -0.429 176.370 176.870 -0.118 0.000 0.990 547 L CA -0.823 53.941 54.840 -0.127 0.000 0.821 547 L CB 1.828 43.784 42.059 -0.172 0.000 1.279 547 L HN 0.465 nan 8.230 nan 0.000 0.412 548 K N 3.398 123.751 120.400 -0.078 0.000 2.183 548 K HA 0.465 4.783 4.320 -0.003 0.000 0.274 548 K C -0.690 175.879 176.600 -0.053 0.000 1.009 548 K CA -0.713 55.538 56.287 -0.061 0.000 0.888 548 K CB 1.012 33.493 32.500 -0.030 0.000 1.078 548 K HN 0.414 nan 8.250 nan 0.000 0.459 549 I N 5.021 125.554 120.570 -0.062 0.000 2.322 549 I HA 0.054 4.223 4.170 -0.003 0.000 0.292 549 I C 0.988 177.106 176.117 0.002 0.000 1.060 549 I CA 0.385 61.665 61.300 -0.033 0.000 1.309 549 I CB 0.787 38.761 38.000 -0.045 0.000 1.415 549 I HN 0.854 nan 8.210 nan 0.000 0.492 550 E N 3.697 123.915 120.200 0.030 0.000 2.099 550 E HA 0.035 4.383 4.350 -0.003 0.000 0.191 550 E C 0.217 176.843 176.600 0.043 0.000 0.962 550 E CA 0.591 57.013 56.400 0.037 0.000 0.826 550 E CB 0.469 30.203 29.700 0.057 0.000 0.788 550 E HN 0.716 nan 8.360 nan 0.000 0.461 551 S N -0.040 115.698 115.700 0.063 0.000 2.550 551 S HA 0.572 5.040 4.470 -0.003 0.000 0.270 551 S C -1.054 173.593 174.600 0.078 0.000 1.145 551 S CA -0.927 57.311 58.200 0.063 0.000 0.852 551 S CB 1.430 64.669 63.200 0.065 0.000 1.119 551 S HN 0.028 nan 8.310 nan 0.000 0.465 552 I N 1.522 122.136 120.570 0.074 0.000 2.433 552 I HA 0.562 4.731 4.170 -0.003 0.000 0.292 552 I C -0.993 175.180 176.117 0.093 0.000 1.001 552 I CA -0.708 60.644 61.300 0.086 0.000 1.119 552 I CB 2.159 40.203 38.000 0.073 0.000 1.289 552 I HN 0.589 nan 8.210 nan 0.000 0.438 553 V N 5.759 125.750 119.914 0.128 0.000 2.349 553 V HA 0.416 4.534 4.120 -0.003 0.000 0.284 553 V C -0.173 176.038 176.094 0.195 0.000 1.014 553 V CA -0.855 61.547 62.300 0.170 0.000 0.826 553 V CB 0.987 32.938 31.823 0.213 0.000 1.009 553 V HN 0.618 nan 8.190 nan 0.000 0.431 554 N N 2.315 121.049 118.700 0.058 0.000 2.503 554 N HA 0.267 5.005 4.740 -0.003 0.000 0.267 554 N C 0.386 175.644 175.510 -0.420 0.000 1.214 554 N CA -0.354 52.639 53.050 -0.094 0.000 0.959 554 N CB 1.202 39.638 38.487 -0.086 0.000 1.142 554 N HN 0.902 nan 8.380 nan 0.000 0.455 555 C N -0.861 117.952 119.300 -0.811 0.000 2.703 555 C HA 0.599 5.057 4.460 -0.003 0.000 0.411 555 C C 1.402 175.969 174.990 -0.706 0.000 1.290 555 C CA -0.228 57.835 59.018 -1.592 0.000 2.054 555 C CB -0.602 26.478 27.740 -1.100 0.000 2.732 555 C HN 0.932 nan 8.230 nan 0.000 0.650 556 G N 1.598 110.082 108.800 -0.526 0.000 2.167 556 G HA2 0.204 4.163 3.960 -0.003 0.000 0.194 556 G HA3 0.204 4.163 3.960 -0.003 0.000 0.194 556 G C -0.182 174.683 174.900 -0.058 0.000 1.027 556 G CA 0.415 45.410 45.100 -0.174 0.000 0.717 556 G HN 2.284 nan 8.290 nan 0.000 0.501 557 S N -1.832 113.885 115.700 0.028 0.000 2.588 557 S HA 0.674 5.142 4.470 -0.003 0.000 0.275 557 S C 0.687 175.367 174.600 0.133 0.000 1.130 557 S CA 0.321 58.564 58.200 0.072 0.000 0.855 557 S CB 2.088 65.326 63.200 0.064 0.000 1.116 557 S HN 0.442 nan 8.310 nan 0.000 0.472 558 Q N 1.078 120.931 119.800 0.088 0.000 2.096 558 Q HA -0.121 4.217 4.340 -0.003 0.000 0.204 558 Q C 1.419 177.472 176.000 0.089 0.000 0.982 558 Q CA 2.637 58.489 55.803 0.081 0.000 0.850 558 Q CB -0.696 28.071 28.738 0.048 0.000 0.901 558 Q HN 0.898 nan 8.270 nan 0.000 0.422 559 D N -0.989 119.468 120.400 0.095 0.000 2.106 559 D HA -0.217 4.421 4.640 -0.003 0.000 0.191 559 D C 1.607 177.981 176.300 0.124 0.000 0.997 559 D CA 1.510 55.566 54.000 0.092 0.000 0.834 559 D CB -0.488 40.365 40.800 0.088 0.000 0.956 559 D HN 0.371 nan 8.370 nan 0.000 0.448 560 F N 0.888 120.845 119.950 0.012 0.000 2.102 560 F HA -0.101 4.425 4.527 -0.003 0.000 0.298 560 F C 2.180 177.982 175.800 0.004 0.000 1.105 560 F CA 2.009 60.015 58.000 0.010 0.000 1.239 560 F CB -0.645 38.360 39.000 0.008 0.000 0.991 560 F HN 0.032 nan 8.300 nan 0.000 0.474 561 A N -0.829 122.063 122.820 0.121 0.000 1.908 561 A HA -0.218 4.100 4.320 -0.003 0.000 0.218 561 A C 2.369 179.894 177.584 -0.098 0.000 1.181 561 A CA 2.042 54.068 52.037 -0.017 0.000 0.627 561 A CB -1.440 17.609 19.000 0.083 0.000 0.818 561 A HN 0.491 nan 8.150 nan 0.000 0.445 562 S N -0.964 114.708 115.700 -0.047 0.000 2.355 562 S HA -0.184 4.284 4.470 -0.003 0.000 0.222 562 S C 2.188 176.737 174.600 -0.085 0.000 1.031 562 S CA 1.481 59.652 58.200 -0.048 0.000 0.993 562 S CB -0.376 62.818 63.200 -0.010 0.000 0.859 562 S HN 0.670 nan 8.310 nan 0.000 0.453 563 Q N -0.030 119.711 119.800 -0.098 0.000 2.124 563 Q HA -0.115 4.223 4.340 -0.003 0.000 0.202 563 Q C 2.166 178.053 176.000 -0.188 0.000 0.977 563 Q CA 1.345 57.086 55.803 -0.104 0.000 0.850 563 Q CB -0.322 28.378 28.738 -0.063 0.000 0.901 563 Q HN 0.424 nan 8.270 nan 0.000 0.429 564 L N 0.881 121.899 121.223 -0.343 0.000 2.093 564 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 564 L C 2.412 179.140 176.870 -0.237 0.000 1.085 564 L CA 2.103 56.718 54.840 -0.376 0.000 0.755 564 L CB -0.663 41.024 42.059 -0.620 0.000 0.904 564 L HN 0.201 nan 8.230 nan 0.000 0.435 565 S N -1.438 114.153 115.700 -0.182 0.000 2.474 565 S HA -0.169 4.300 4.470 -0.003 0.000 0.235 565 S C 1.765 176.301 174.600 -0.106 0.000 0.997 565 S CA 0.901 59.026 58.200 -0.124 0.000 0.949 565 S CB -0.482 62.667 63.200 -0.086 0.000 0.766 565 S HN 0.552 nan 8.310 nan 0.000 0.517 566 K N 0.394 120.733 120.400 -0.102 0.000 2.404 566 K HA 0.342 4.660 4.320 -0.003 0.000 0.194 566 K C -0.140 176.402 176.600 -0.095 0.000 1.023 566 K CA -0.066 56.179 56.287 -0.070 0.000 1.094 566 K CB 0.073 32.555 32.500 -0.029 0.000 0.841 566 K HN 0.413 nan 8.250 nan 0.000 0.523 567 L N 1.040 122.163 121.223 -0.168 0.000 2.360 567 L HA 0.360 4.698 4.340 -0.003 0.000 0.271 567 L C 0.288 176.977 176.870 -0.302 0.000 1.057 567 L CA -0.926 53.738 54.840 -0.293 0.000 0.803 567 L CB 1.110 42.967 42.059 -0.337 0.000 1.207 567 L HN -0.025 nan 8.230 nan 0.000 0.445 568 R N 2.734 122.991 120.500 -0.404 0.000 2.229 568 R HA 0.555 4.894 4.340 -0.003 0.000 0.328 568 R C -1.313 174.754 176.300 -0.389 0.000 1.009 568 R CA -0.467 55.442 56.100 -0.318 0.000 0.864 568 R CB 0.618 30.770 30.300 -0.247 0.000 1.085 568 R HN 0.584 nan 8.270 nan 0.000 0.453 569 L N 3.042 124.078 121.223 -0.311 0.000 2.331 569 L HA 0.328 4.666 4.340 -0.003 0.000 0.275 569 L C 0.421 177.068 176.870 -0.372 0.000 1.022 569 L CA -0.952 53.695 54.840 -0.323 0.000 0.812 569 L CB 1.984 43.905 42.059 -0.229 0.000 1.257 569 L HN 0.777 nan 8.230 nan 0.000 0.435 570 S N -0.667 114.718 115.700 -0.526 0.000 2.563 570 S HA -0.065 4.403 4.470 -0.003 0.000 0.294 570 S C -0.027 174.369 174.600 -0.339 0.000 1.279 570 S CA -0.359 57.435 58.200 -0.678 0.000 1.069 570 S CB 0.595 63.188 63.200 -1.011 0.000 0.828 570 S HN 0.668 nan 8.310 nan 0.000 0.497 571 D N 1.566 121.811 120.400 -0.259 0.000 2.892 571 D HA 0.211 4.849 4.640 -0.003 0.000 0.291 571 D C -0.135 176.123 176.300 -0.069 0.000 1.341 571 D CA -0.652 53.269 54.000 -0.132 0.000 0.844 571 D CB -0.136 40.599 40.800 -0.109 0.000 1.093 571 D HN 0.788 nan 8.370 nan 0.000 0.480 572 D N -1.110 119.268 120.400 -0.038 0.000 2.393 572 D HA 0.224 4.862 4.640 -0.003 0.000 0.246 572 D C 1.615 177.939 176.300 0.041 0.000 1.275 572 D CA -0.323 53.709 54.000 0.052 0.000 0.979 572 D CB 0.692 41.610 40.800 0.196 0.000 1.101 572 D HN -0.043 nan 8.370 nan 0.000 0.505 573 A N -0.449 122.401 122.820 0.049 0.000 2.032 573 A HA -0.106 4.213 4.320 -0.003 0.000 0.221 573 A C 1.756 179.356 177.584 0.027 0.000 1.165 573 A CA 2.042 54.097 52.037 0.030 0.000 0.645 573 A CB -1.067 17.949 19.000 0.026 0.000 0.807 573 A HN 0.746 nan 8.150 nan 0.000 0.453 574 T N -3.692 110.885 114.554 0.039 0.000 3.252 574 T HA 0.637 4.985 4.350 -0.003 0.000 0.286 574 T C 0.297 175.017 174.700 0.033 0.000 1.013 574 T CA 0.249 62.368 62.100 0.032 0.000 0.914 574 T CB -0.143 68.746 68.868 0.034 0.000 1.131 574 T HN 0.648 nan 8.240 nan 0.000 0.529 575 A N 1.541 124.377 122.820 0.027 0.000 2.488 575 A HA 0.511 4.830 4.320 -0.003 0.000 0.249 575 A C 0.015 177.602 177.584 0.005 0.000 1.083 575 A CA -0.164 51.881 52.037 0.013 0.000 0.768 575 A CB 0.028 19.015 19.000 -0.021 0.000 1.017 575 A HN 0.475 nan 8.150 nan 0.000 0.496 576 D N 1.572 121.977 120.400 0.009 0.000 2.365 576 D HA 0.178 4.816 4.640 -0.003 0.000 0.235 576 D C 1.047 177.357 176.300 0.017 0.000 1.368 576 D CA 0.309 54.315 54.000 0.010 0.000 1.001 576 D CB 0.775 41.584 40.800 0.015 0.000 1.364 576 D HN 0.479 nan 8.370 nan 0.000 0.577 577 T N 0.751 115.311 114.554 0.011 0.000 2.977 577 T HA -0.111 4.237 4.350 -0.003 0.000 0.271 577 T C 1.277 176.016 174.700 0.065 0.000 1.105 577 T CA 0.646 62.761 62.100 0.026 0.000 1.116 577 T CB -0.066 68.805 68.868 0.003 0.000 0.878 577 T HN 0.220 nan 8.240 nan 0.000 0.509 578 N N 1.594 120.323 118.700 0.050 0.000 2.519 578 N HA 0.009 4.747 4.740 -0.003 0.000 0.186 578 N C 1.786 177.324 175.510 0.045 0.000 1.062 578 N CA 0.553 53.635 53.050 0.052 0.000 0.910 578 N CB -0.279 38.227 38.487 0.031 0.000 0.958 578 N HN 0.574 nan 8.380 nan 0.000 0.445 579 R N 0.185 120.711 120.500 0.044 0.000 2.280 579 R HA 0.165 4.503 4.340 -0.003 0.000 0.207 579 R C 0.377 176.708 176.300 0.052 0.000 1.043 579 R CA 0.193 56.316 56.100 0.038 0.000 1.006 579 R CB 0.098 30.418 30.300 0.034 0.000 0.885 579 R HN 0.177 nan 8.270 nan 0.000 0.467 580 I N 1.495 122.121 120.570 0.093 0.000 2.452 580 I HA -0.038 4.130 4.170 -0.003 0.000 0.287 580 I C 1.369 177.553 176.117 0.113 0.000 1.079 580 I CA 0.216 61.602 61.300 0.145 0.000 1.387 580 I CB 1.166 39.308 38.000 0.237 0.000 1.404 580 I HN -0.008 nan 8.210 nan 0.000 0.522 581 K N 6.736 127.172 120.400 0.061 0.000 2.242 581 K HA 0.152 4.470 4.320 -0.003 0.000 0.200 581 K C 0.274 176.857 176.600 -0.028 0.000 1.050 581 K CA 0.420 56.692 56.287 -0.025 0.000 0.981 581 K CB 0.483 32.975 32.500 -0.014 0.000 0.795 581 K HN 0.709 nan 8.250 nan 0.000 0.477 582 R N -0.416 120.151 120.500 0.112 0.000 2.664 582 R HA 0.343 4.681 4.340 -0.003 0.000 0.266 582 R C -1.493 174.948 176.300 0.236 0.000 1.046 582 R CA -0.785 55.416 56.100 0.169 0.000 0.885 582 R CB 0.633 30.983 30.300 0.085 0.000 1.254 582 R HN -0.092 nan 8.270 nan 0.000 0.465 583 I N 2.711 123.439 120.570 0.263 0.000 2.412 583 I HA 0.426 4.595 4.170 -0.003 0.000 0.296 583 I C -0.213 175.987 176.117 0.138 0.000 0.987 583 I CA -1.017 60.381 61.300 0.163 0.000 1.180 583 I CB 1.865 39.933 38.000 0.113 0.000 1.340 583 I HN 0.423 nan 8.210 nan 0.000 0.455 584 I N 5.784 126.425 120.570 0.118 0.000 2.382 584 I HA 0.298 4.466 4.170 -0.003 0.000 0.286 584 I C -0.540 175.638 176.117 0.103 0.000 1.002 584 I CA -0.670 60.703 61.300 0.120 0.000 1.135 584 I CB 1.116 39.210 38.000 0.157 0.000 1.288 584 I HN 0.502 nan 8.210 nan 0.000 0.448 585 N N 8.634 127.399 118.700 0.109 0.000 2.419 585 N HA 0.549 5.288 4.740 -0.003 0.000 0.264 585 N C -0.736 174.847 175.510 0.121 0.000 1.031 585 N CA -0.083 53.047 53.050 0.134 0.000 0.951 585 N CB 1.692 40.295 38.487 0.193 0.000 1.101 585 N HN 0.513 nan 8.380 nan 0.000 0.488 586 M N 0.917 120.579 119.600 0.102 0.000 2.691 586 M HA 0.498 4.977 4.480 -0.003 0.000 0.293 586 M C -0.306 176.056 176.300 0.102 0.000 1.259 586 M CA -0.822 54.515 55.300 0.061 0.000 0.827 586 M CB 3.152 35.750 32.600 -0.003 0.000 1.753 586 M HN 0.212 nan 8.290 nan 0.000 0.465 587 R N 0.674 121.203 120.500 0.049 0.000 2.538 587 R HA 0.612 4.950 4.340 -0.003 0.000 0.292 587 R C -1.823 174.469 176.300 -0.013 0.000 1.008 587 R CA -0.550 55.587 56.100 0.062 0.000 0.896 587 R CB 1.904 32.246 30.300 0.070 0.000 1.187 587 R HN 0.613 nan 8.270 nan 0.000 0.440 588 V N 6.120 126.012 119.914 -0.036 0.000 2.521 588 V HA 0.119 4.237 4.120 -0.003 0.000 0.286 588 V C 0.331 176.427 176.094 0.004 0.000 1.034 588 V CA 0.039 62.308 62.300 -0.052 0.000 1.045 588 V CB 0.854 32.633 31.823 -0.074 0.000 0.974 588 V HN 0.603 nan 8.190 nan 0.000 0.480 589 L N 5.961 127.181 121.223 -0.004 0.000 2.255 589 L HA 0.410 4.748 4.340 -0.003 0.000 0.289 589 L C 0.280 177.168 176.870 0.030 0.000 1.046 589 L CA -0.406 54.441 54.840 0.011 0.000 0.816 589 L CB 0.519 42.574 42.059 -0.007 0.000 1.197 589 L HN 0.610 nan 8.230 nan 0.000 0.427 590 N N 1.949 120.681 118.700 0.052 0.000 2.424 590 N HA 0.471 5.209 4.740 -0.003 0.000 0.257 590 N C 0.158 175.690 175.510 0.037 0.000 1.250 590 N CA -0.005 53.084 53.050 0.066 0.000 0.946 590 N CB 1.565 40.101 38.487 0.081 0.000 1.175 590 N HN 0.679 nan 8.380 nan 0.000 0.477 591 S N 0.000 115.720 115.700 0.033 0.000 2.498 591 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 591 S CA 0.000 58.211 58.200 0.017 0.000 1.107 591 S CB 0.000 63.208 63.200 0.013 0.000 0.593 591 S HN 0.000 nan 8.310 nan 0.000 0.517