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 1l1d_1_A DATA FIRST_RESID 378 DATA SEQUENCE YKKPSDAELK RTLTEEQYQV TQNSATEYAF SHEYDHLFKP GIYVDVVSGE DATA SEQUENCE PLFSSADKYD SGCGWPSFTR PIDAKSVTEH DDFSFNXRRT EVRSRAADSH DATA SEQUENCE LGHVFPDGPR DKGGLRYCIN GASLKFIPLE QXDAAGYGAL KGEV 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 378 Y HA 0.000 nan 4.550 nan 0.000 0.201 378 Y C 0.000 175.902 175.900 0.003 0.000 1.272 378 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 378 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 379 K N 1.897 122.377 120.400 0.133 0.000 2.395 379 K HA 0.522 4.838 4.320 -0.007 0.000 0.245 379 K C -1.093 175.550 176.600 0.072 0.000 1.017 379 K CA -1.158 55.176 56.287 0.080 0.000 0.852 379 K CB 2.769 35.294 32.500 0.042 0.000 1.311 379 K HN 0.562 nan 8.250 nan 0.000 0.452 380 K N 2.344 122.774 120.400 0.050 0.000 2.265 380 K HA 0.379 4.695 4.320 -0.007 0.000 0.267 380 K C -2.243 174.380 176.600 0.038 0.000 0.994 380 K CA -1.428 54.884 56.287 0.042 0.000 0.860 380 K CB 0.814 33.331 32.500 0.029 0.000 1.099 380 K HN 0.192 nan 8.250 nan 0.000 0.448 381 P HA -0.018 nan 4.420 nan 0.000 0.272 381 P C -0.815 176.512 177.300 0.045 0.000 1.254 381 P CA -0.448 62.678 63.100 0.044 0.000 0.795 381 P CB 0.550 32.281 31.700 0.051 0.000 1.022 382 S N -0.450 115.276 115.700 0.044 0.000 2.579 382 S HA -0.002 4.464 4.470 -0.007 0.000 0.275 382 S C 1.056 175.698 174.600 0.069 0.000 1.345 382 S CA -0.136 58.091 58.200 0.046 0.000 1.031 382 S CB 0.486 63.708 63.200 0.038 0.000 0.892 382 S HN 0.507 nan 8.310 nan 0.000 0.529 383 D N 2.337 122.783 120.400 0.078 0.000 2.158 383 D HA -0.155 4.481 4.640 -0.007 0.000 0.197 383 D C 2.007 178.392 176.300 0.141 0.000 0.995 383 D CA 1.979 56.058 54.000 0.132 0.000 0.846 383 D CB -0.536 40.337 40.800 0.121 0.000 0.941 383 D HN 0.731 nan 8.370 nan 0.000 0.456 384 A N 0.233 123.101 122.820 0.080 0.000 1.930 384 A HA -0.166 4.150 4.320 -0.007 0.000 0.217 384 A C 2.103 179.715 177.584 0.046 0.000 1.175 384 A CA 1.611 53.677 52.037 0.049 0.000 0.627 384 A CB -0.556 18.463 19.000 0.030 0.000 0.815 384 A HN 0.364 nan 8.150 nan 0.000 0.443 385 E N -0.048 120.186 120.200 0.056 0.000 2.107 385 E HA -0.084 4.262 4.350 -0.007 0.000 0.191 385 E C 1.906 178.550 176.600 0.073 0.000 0.982 385 E CA 0.859 57.290 56.400 0.052 0.000 0.809 385 E CB -0.282 29.447 29.700 0.048 0.000 0.756 385 E HN 0.608 nan 8.360 nan 0.000 0.459 386 L N 1.100 122.392 121.223 0.115 0.000 2.046 386 L HA -0.201 4.135 4.340 -0.007 0.000 0.208 386 L C 2.274 179.251 176.870 0.178 0.000 1.077 386 L CA 1.286 56.231 54.840 0.175 0.000 0.747 386 L CB -0.383 41.825 42.059 0.248 0.000 0.896 386 L HN 0.055 nan 8.230 nan 0.000 0.432 387 K N -0.032 120.423 120.400 0.092 0.000 2.281 387 K HA -0.145 4.172 4.320 -0.007 0.000 0.203 387 K C 1.827 178.392 176.600 -0.058 0.000 1.046 387 K CA 1.052 57.269 56.287 -0.116 0.000 0.938 387 K CB -0.045 32.337 32.500 -0.196 0.000 0.737 387 K HN 0.356 nan 8.250 nan 0.000 0.458 388 R N -0.336 120.165 120.500 0.001 0.000 2.362 388 R HA 0.041 4.377 4.340 -0.007 0.000 0.227 388 R C 1.575 177.890 176.300 0.025 0.000 0.905 388 R CA 0.873 56.975 56.100 0.004 0.000 1.067 388 R CB 0.598 30.901 30.300 0.005 0.000 1.078 388 R HN 0.262 nan 8.270 nan 0.000 0.516 389 T N -2.408 112.175 114.554 0.048 0.000 3.058 389 T HA 0.259 4.605 4.350 -0.007 0.000 0.247 389 T C 0.861 175.604 174.700 0.071 0.000 0.987 389 T CA -0.215 61.919 62.100 0.057 0.000 1.062 389 T CB 0.111 69.018 68.868 0.065 0.000 1.048 389 T HN -0.099 nan 8.240 nan 0.000 0.468 390 L N 3.613 124.896 121.223 0.101 0.000 2.395 390 L HA 0.431 4.767 4.340 -0.007 0.000 0.269 390 L C 1.076 178.005 176.870 0.099 0.000 1.133 390 L CA -0.888 54.025 54.840 0.121 0.000 0.812 390 L CB 0.970 43.146 42.059 0.194 0.000 1.125 390 L HN 0.380 nan 8.230 nan 0.000 0.452 391 T N -2.157 112.450 114.554 0.089 0.000 2.766 391 T HA 0.022 4.368 4.350 -0.007 0.000 0.295 391 T C 0.920 175.670 174.700 0.084 0.000 1.024 391 T CA -0.477 61.662 62.100 0.064 0.000 1.018 391 T CB 1.241 70.141 68.868 0.053 0.000 1.002 391 T HN 0.685 nan 8.240 nan 0.000 0.532 392 E N 0.538 120.768 120.200 0.050 0.000 2.070 392 E HA -0.230 4.116 4.350 -0.007 0.000 0.197 392 E C 1.989 178.649 176.600 0.100 0.000 1.004 392 E CA 2.068 58.502 56.400 0.056 0.000 0.805 392 E CB -0.478 29.233 29.700 0.020 0.000 0.744 392 E HN 0.869 nan 8.360 nan 0.000 0.451 393 E N 0.183 120.423 120.200 0.066 0.000 2.038 393 E HA -0.249 4.097 4.350 -0.007 0.000 0.195 393 E C 2.203 178.855 176.600 0.087 0.000 1.000 393 E CA 2.062 58.496 56.400 0.057 0.000 0.803 393 E CB -0.227 29.492 29.700 0.032 0.000 0.750 393 E HN 0.450 nan 8.360 nan 0.000 0.448 394 Q N -1.189 118.671 119.800 0.101 0.000 2.135 394 Q HA -0.214 4.122 4.340 -0.007 0.000 0.204 394 Q C 2.015 178.083 176.000 0.113 0.000 0.981 394 Q CA 1.708 57.572 55.803 0.102 0.000 0.856 394 Q CB -0.330 28.471 28.738 0.105 0.000 0.902 394 Q HN 0.459 nan 8.270 nan 0.000 0.425 395 Y N 1.239 121.558 120.300 0.031 0.000 2.163 395 Y HA -0.226 4.320 4.550 -0.007 0.000 0.288 395 Y C 2.357 178.272 175.900 0.025 0.000 1.136 395 Y CA 1.326 59.443 58.100 0.028 0.000 1.147 395 Y CB 0.165 38.638 38.460 0.021 0.000 0.987 395 Y HN 0.025 nan 8.280 nan 0.000 0.509 396 Q N -0.248 119.687 119.800 0.224 0.000 2.124 396 Q HA -0.148 4.188 4.340 -0.007 0.000 0.202 396 Q C 2.453 178.464 176.000 0.018 0.000 0.977 396 Q CA 1.675 57.552 55.803 0.124 0.000 0.850 396 Q CB -0.790 28.015 28.738 0.112 0.000 0.901 396 Q HN 0.465 nan 8.270 nan 0.000 0.429 397 V N 0.909 120.845 119.914 0.036 0.000 2.255 397 V HA -0.207 3.909 4.120 -0.007 0.000 0.243 397 V C 2.593 178.732 176.094 0.075 0.000 1.038 397 V CA 2.242 64.581 62.300 0.065 0.000 1.008 397 V CB -1.190 30.684 31.823 0.085 0.000 0.645 397 V HN 0.538 nan 8.190 nan 0.000 0.449 398 T N -2.295 112.266 114.554 0.012 0.000 2.904 398 T HA -0.170 4.177 4.350 -0.007 0.000 0.267 398 T C 1.744 176.385 174.700 -0.098 0.000 1.059 398 T CA 1.063 63.157 62.100 -0.010 0.000 1.137 398 T CB -0.148 68.700 68.868 -0.034 0.000 0.879 398 T HN 0.385 nan 8.240 nan 0.000 0.467 399 Q N 0.927 120.566 119.800 -0.270 0.000 2.297 399 Q HA 0.241 4.577 4.340 -0.007 0.000 0.203 399 Q C 1.175 177.033 176.000 -0.236 0.000 0.931 399 Q CA 0.695 56.277 55.803 -0.369 0.000 0.885 399 Q CB -0.049 28.153 28.738 -0.894 0.000 0.991 399 Q HN 0.526 nan 8.270 nan 0.000 0.498 400 N N 0.187 118.778 118.700 -0.182 0.000 2.204 400 N HA 0.082 4.818 4.740 -0.007 0.000 0.219 400 N C -0.527 174.901 175.510 -0.138 0.000 1.151 400 N CA 0.001 52.990 53.050 -0.102 0.000 0.867 400 N CB 0.945 39.422 38.487 -0.016 0.000 1.043 400 N HN -0.090 nan 8.380 nan 0.000 0.516 401 S N -0.361 115.204 115.700 -0.224 0.000 3.587 401 S HA -0.207 4.259 4.470 -0.007 0.000 0.337 401 S C 0.568 174.943 174.600 -0.376 0.000 1.119 401 S CA 0.555 58.399 58.200 -0.594 0.000 0.976 401 S CB -1.638 61.170 63.200 -0.654 0.000 0.922 401 S HN 0.640 nan 8.310 nan 0.000 0.503 402 A N 0.544 123.288 122.820 -0.126 0.000 2.296 402 A HA 0.642 4.958 4.320 -0.007 0.000 0.264 402 A C 0.624 178.211 177.584 0.005 0.000 1.097 402 A CA 0.105 52.118 52.037 -0.040 0.000 0.811 402 A CB 0.423 19.421 19.000 -0.004 0.000 1.072 402 A HN 0.378 nan 8.150 nan 0.000 0.495 403 T N 1.399 115.962 114.554 0.015 0.000 2.812 403 T HA 0.427 4.773 4.350 -0.007 0.000 0.282 403 T C -0.203 174.550 174.700 0.089 0.000 0.990 403 T CA -0.451 61.679 62.100 0.050 0.000 0.960 403 T CB 0.984 69.865 68.868 0.020 0.000 0.948 403 T HN 0.763 nan 8.240 nan 0.000 0.438 404 E N 2.706 123.009 120.200 0.172 0.000 2.392 404 E HA 0.158 4.504 4.350 -0.007 0.000 0.259 404 E C -0.772 176.021 176.600 0.321 0.000 1.108 404 E CA -0.600 55.886 56.400 0.144 0.000 0.916 404 E CB 0.581 30.407 29.700 0.210 0.000 0.989 404 E HN 0.624 nan 8.360 nan 0.000 0.432 405 Y N 0.458 120.869 120.300 0.185 0.000 2.610 405 Y HA 0.095 4.641 4.550 -0.007 0.000 0.332 405 Y C 1.062 176.903 175.900 -0.098 0.000 1.201 405 Y CA -0.557 57.599 58.100 0.094 0.000 1.465 405 Y CB 0.532 39.011 38.460 0.031 0.000 1.283 405 Y HN 0.590 nan 8.280 nan 0.000 0.563 406 A N 3.273 126.009 122.820 -0.140 0.000 2.531 406 A HA 0.156 4.472 4.320 -0.007 0.000 0.236 406 A C 0.152 177.451 177.584 -0.474 0.000 1.062 406 A CA -0.168 51.270 52.037 -0.998 0.000 0.760 406 A CB -0.684 17.760 19.000 -0.928 0.000 0.995 406 A HN 0.950 nan 8.150 nan 0.000 0.501 407 F N 0.507 120.075 119.950 -0.637 0.000 2.973 407 F HA -0.316 4.207 4.527 -0.006 0.000 0.299 407 F C 1.951 177.588 175.800 -0.271 0.000 0.737 407 F CA 1.177 58.939 58.000 -0.397 0.000 1.151 407 F CB -2.124 36.696 39.000 -0.300 0.000 1.440 407 F HN 0.705 nan 8.300 nan 0.000 0.367 408 S N -2.057 113.592 115.700 -0.085 0.000 2.458 408 S HA -0.001 4.465 4.470 -0.007 0.000 0.223 408 S C 0.732 175.309 174.600 -0.037 0.000 1.019 408 S CA 0.403 58.600 58.200 -0.005 0.000 0.937 408 S CB -0.065 63.197 63.200 0.103 0.000 0.788 408 S HN 0.512 nan 8.310 nan 0.000 0.511 409 H N 1.490 120.485 119.070 -0.124 0.000 2.525 409 H HA 0.346 4.898 4.556 -0.006 0.000 0.339 409 H C 0.573 175.817 175.328 -0.139 0.000 1.109 409 H CA 0.086 56.058 56.048 -0.127 0.000 1.352 409 H CB 1.507 31.207 29.762 -0.102 0.000 1.461 409 H HN 0.171 nan 8.280 nan 0.000 0.533 410 E N 3.133 123.159 120.200 -0.291 0.000 2.130 410 E HA -0.207 4.139 4.350 -0.007 0.000 0.196 410 E C 1.584 178.306 176.600 0.203 0.000 0.998 410 E CA 1.426 57.778 56.400 -0.080 0.000 0.806 410 E CB -0.239 29.359 29.700 -0.170 0.000 0.738 410 E HN 0.695 nan 8.360 nan 0.000 0.459 411 Y N 0.174 120.676 120.300 0.337 0.000 2.497 411 Y HA -0.185 4.361 4.550 -0.007 0.000 0.292 411 Y C 1.970 177.794 175.900 -0.126 0.000 1.137 411 Y CA 0.127 58.282 58.100 0.091 0.000 1.285 411 Y CB 0.029 38.545 38.460 0.094 0.000 0.991 411 Y HN 0.106 nan 8.280 nan 0.000 0.556 412 D N 0.173 120.607 120.400 0.057 0.000 2.116 412 D HA -0.209 4.427 4.640 -0.007 0.000 0.193 412 D C 1.061 177.382 176.300 0.036 0.000 0.998 412 D CA 1.704 55.659 54.000 -0.075 0.000 0.836 412 D CB -0.250 40.433 40.800 -0.194 0.000 0.951 412 D HN 0.443 nan 8.370 nan 0.000 0.449 413 H N -1.507 117.531 119.070 -0.053 0.000 2.505 413 H HA 0.220 4.772 4.556 -0.007 0.000 0.286 413 H C -0.303 174.983 175.328 -0.070 0.000 1.072 413 H CA -0.918 55.156 56.048 0.044 0.000 1.141 413 H CB 0.664 30.507 29.762 0.136 0.000 1.550 413 H HN 0.054 nan 8.280 nan 0.000 0.547 414 L N 0.931 122.016 121.223 -0.230 0.000 2.281 414 L HA 0.209 4.545 4.340 -0.007 0.000 0.285 414 L C -1.160 175.329 176.870 -0.634 0.000 1.074 414 L CA 0.094 54.770 54.840 -0.273 0.000 0.817 414 L CB -0.110 41.806 42.059 -0.237 0.000 1.168 414 L HN 0.018 nan 8.230 nan 0.000 0.434 415 F N 5.022 124.950 119.950 -0.036 0.000 2.584 415 F HA 0.453 4.976 4.527 -0.007 0.000 0.328 415 F C 0.095 175.900 175.800 0.009 0.000 1.407 415 F CA -0.583 57.414 58.000 -0.004 0.000 1.145 415 F CB 0.442 39.445 39.000 0.006 0.000 1.440 415 F HN 0.355 nan 8.300 nan 0.000 0.580 416 K N 1.124 121.552 120.400 0.047 0.000 2.267 416 K HA 0.550 4.866 4.320 -0.007 0.000 0.246 416 K C -2.739 174.019 176.600 0.264 0.000 0.954 416 K CA -2.075 54.286 56.287 0.124 0.000 0.824 416 K CB 1.856 34.402 32.500 0.077 0.000 1.167 416 K HN -0.056 nan 8.250 nan 0.000 0.431 417 P HA 0.133 nan 4.420 nan 0.000 0.267 417 P C -0.411 177.008 177.300 0.198 0.000 1.209 417 P CA 0.151 63.376 63.100 0.208 0.000 0.763 417 P CB 0.842 32.618 31.700 0.126 0.000 0.816 418 G N 2.049 110.913 108.800 0.107 0.000 2.345 418 G HA2 0.388 4.345 3.960 -0.007 0.000 0.285 418 G HA3 0.388 4.345 3.960 -0.007 0.000 0.285 418 G C -1.575 173.203 174.900 -0.205 0.000 1.297 418 G CA -0.570 44.395 45.100 -0.226 0.000 0.875 418 G HN 0.603 nan 8.290 nan 0.000 0.506 419 I N -2.913 117.358 120.570 -0.498 0.000 3.002 419 I HA 0.857 5.023 4.170 -0.007 0.000 0.310 419 I C -1.490 174.331 176.117 -0.492 0.000 1.087 419 I CA -1.532 59.570 61.300 -0.330 0.000 1.017 419 I CB 2.403 40.211 38.000 -0.321 0.000 1.226 419 I HN 0.450 nan 8.210 nan 0.000 0.443 420 Y N 3.136 123.363 120.300 -0.121 0.000 2.341 420 Y HA 0.621 5.167 4.550 -0.006 0.000 0.338 420 Y C 0.171 175.975 175.900 -0.161 0.000 0.965 420 Y CA -0.795 57.262 58.100 -0.072 0.000 1.108 420 Y CB 1.954 40.430 38.460 0.027 0.000 1.180 420 Y HN 0.523 nan 8.280 nan 0.000 0.458 421 V N -0.820 119.061 119.914 -0.056 0.000 2.994 421 V HA 0.499 4.616 4.120 -0.007 0.000 0.318 421 V C -0.161 175.921 176.094 -0.021 0.000 1.085 421 V CA -1.114 61.109 62.300 -0.130 0.000 0.998 421 V CB 2.014 33.699 31.823 -0.229 0.000 1.063 421 V HN 0.697 nan 8.190 nan 0.000 0.447 422 D N 1.371 121.730 120.400 -0.069 0.000 2.472 422 D HA -0.021 4.615 4.640 -0.007 0.000 0.248 422 D C 0.994 177.313 176.300 0.031 0.000 1.174 422 D CA 0.689 54.677 54.000 -0.020 0.000 0.883 422 D CB 1.841 42.603 40.800 -0.064 0.000 1.149 422 D HN 0.600 nan 8.370 nan 0.000 0.488 423 V N 4.620 124.575 119.914 0.068 0.000 2.594 423 V HA -0.207 3.909 4.120 -0.007 0.000 0.253 423 V C 1.940 178.081 176.094 0.077 0.000 1.069 423 V CA 1.483 63.838 62.300 0.091 0.000 1.082 423 V CB 0.156 32.042 31.823 0.106 0.000 0.680 423 V HN 0.555 nan 8.190 nan 0.000 0.469 424 V N 0.348 120.296 119.914 0.057 0.000 2.379 424 V HA -0.064 4.052 4.120 -0.007 0.000 0.243 424 V C 2.433 178.568 176.094 0.069 0.000 1.035 424 V CA 2.026 64.360 62.300 0.057 0.000 1.035 424 V CB 0.156 32.001 31.823 0.036 0.000 0.673 424 V HN 0.769 nan 8.190 nan 0.000 0.457 425 S N -1.210 114.529 115.700 0.064 0.000 2.505 425 S HA 0.344 4.811 4.470 -0.007 0.000 0.216 425 S C 1.624 176.321 174.600 0.162 0.000 1.018 425 S CA 0.802 59.068 58.200 0.110 0.000 0.911 425 S CB 1.085 64.348 63.200 0.105 0.000 0.818 425 S HN 1.085 nan 8.310 nan 0.000 0.497 426 G N 1.587 110.435 108.800 0.079 0.000 2.176 426 G HA2 -0.317 3.639 3.960 -0.007 0.000 0.253 426 G HA3 -0.317 3.639 3.960 -0.007 0.000 0.253 426 G C -0.145 174.656 174.900 -0.166 0.000 0.979 426 G CA 0.271 45.443 45.100 0.120 0.000 0.641 426 G HN 0.790 nan 8.290 nan 0.000 0.530 427 E N 1.721 121.600 120.200 -0.536 0.000 2.417 427 E HA 0.328 4.674 4.350 -0.007 0.000 0.261 427 E C -2.140 174.127 176.600 -0.555 0.000 1.000 427 E CA -1.473 54.273 56.400 -1.090 0.000 0.919 427 E CB 0.561 29.852 29.700 -0.681 0.000 0.955 427 E HN 0.193 nan 8.360 nan 0.000 0.455 428 P HA -0.024 nan 4.420 nan 0.000 0.268 428 P C -0.312 176.767 177.300 -0.369 0.000 1.204 428 P CA 0.387 63.273 63.100 -0.357 0.000 0.768 428 P CB 0.683 32.233 31.700 -0.250 0.000 0.842 429 L N 1.500 122.491 121.223 -0.388 0.000 2.663 429 L HA 0.344 4.680 4.340 -0.007 0.000 0.218 429 L C 0.142 176.355 176.870 -1.094 0.000 1.043 429 L CA 0.405 54.843 54.840 -0.670 0.000 0.876 429 L CB 0.098 41.835 42.059 -0.537 0.000 1.263 429 L HN 0.265 nan 8.230 nan 0.000 0.486 430 F N -0.993 118.724 119.950 -0.388 0.000 2.599 430 F HA 0.475 4.998 4.527 -0.007 0.000 0.311 430 F C 0.096 175.771 175.800 -0.209 0.000 1.076 430 F CA -0.752 56.920 58.000 -0.547 0.000 0.937 430 F CB 2.005 40.099 39.000 -1.510 0.000 1.282 430 F HN -0.349 nan 8.300 nan 0.000 0.460 431 S N -0.117 115.647 115.700 0.108 0.000 2.593 431 S HA 0.358 4.824 4.470 -0.007 0.000 0.297 431 S C 0.893 175.746 174.600 0.421 0.000 1.112 431 S CA -0.058 58.265 58.200 0.206 0.000 1.043 431 S CB 1.327 64.593 63.200 0.110 0.000 1.054 431 S HN 0.760 nan 8.310 nan 0.000 0.516 432 S N 3.392 119.340 115.700 0.414 0.000 2.442 432 S HA -0.065 4.401 4.470 -0.007 0.000 0.236 432 S C 1.912 176.723 174.600 0.351 0.000 1.007 432 S CA 0.892 59.370 58.200 0.463 0.000 0.965 432 S CB -0.777 62.645 63.200 0.369 0.000 0.773 432 S HN 0.946 nan 8.310 nan 0.000 0.504 433 A N 2.066 125.046 122.820 0.266 0.000 2.019 433 A HA -0.065 4.251 4.320 -0.007 0.000 0.219 433 A C 1.657 179.380 177.584 0.231 0.000 1.164 433 A CA 1.460 53.621 52.037 0.206 0.000 0.644 433 A CB -0.357 18.728 19.000 0.142 0.000 0.805 433 A HN 0.564 nan 8.150 nan 0.000 0.449 434 D N -1.104 119.483 120.400 0.312 0.000 2.395 434 D HA 0.104 4.740 4.640 -0.007 0.000 0.213 434 D C 0.355 176.930 176.300 0.457 0.000 1.110 434 D CA 0.059 54.264 54.000 0.342 0.000 0.835 434 D CB 0.224 41.219 40.800 0.325 0.000 0.965 434 D HN 0.407 nan 8.370 nan 0.000 0.505 435 K N 1.141 121.799 120.400 0.430 0.000 2.249 435 K HA 0.251 4.567 4.320 -0.007 0.000 0.280 435 K C -0.788 176.031 176.600 0.365 0.000 1.033 435 K CA -0.328 56.043 56.287 0.141 0.000 0.946 435 K CB 0.587 33.074 32.500 -0.022 0.000 1.005 435 K HN -0.023 nan 8.250 nan 0.000 0.469 436 Y N -0.463 119.894 120.300 0.096 0.000 2.689 436 Y HA 0.364 4.910 4.550 -0.007 0.000 0.333 436 Y C -1.418 174.580 175.900 0.163 0.000 1.190 436 Y CA -1.449 56.743 58.100 0.153 0.000 1.063 436 Y CB 1.098 39.589 38.460 0.052 0.000 1.294 436 Y HN 0.419 nan 8.280 nan 0.000 0.466 437 D N 1.054 121.453 120.400 -0.002 0.000 2.428 437 D HA 0.236 4.872 4.640 -0.007 0.000 0.221 437 D C 0.404 176.619 176.300 -0.142 0.000 1.123 437 D CA 0.148 54.096 54.000 -0.085 0.000 0.869 437 D CB 1.228 41.972 40.800 -0.092 0.000 1.032 437 D HN 0.684 nan 8.370 nan 0.000 0.506 438 S N 2.059 117.551 115.700 -0.347 0.000 2.517 438 S HA 0.230 4.696 4.470 -0.007 0.000 0.214 438 S C 1.722 176.298 174.600 -0.039 0.000 0.991 438 S CA 0.335 58.431 58.200 -0.174 0.000 0.906 438 S CB 0.117 63.134 63.200 -0.306 0.000 0.789 438 S HN 0.707 nan 8.310 nan 0.000 0.513 439 G N 1.078 109.871 108.800 -0.012 0.000 2.153 439 G HA2 -0.379 3.577 3.960 -0.007 0.000 0.252 439 G HA3 -0.379 3.577 3.960 -0.007 0.000 0.252 439 G C 0.998 175.951 174.900 0.088 0.000 0.994 439 G CA 0.538 45.702 45.100 0.106 0.000 0.698 439 G HN 1.322 nan 8.290 nan 0.000 0.521 440 C N -2.026 117.237 119.300 -0.061 0.000 2.464 440 C HA 0.575 5.031 4.460 -0.007 0.000 0.278 440 C C 2.426 177.157 174.990 -0.432 0.000 1.375 440 C CA 1.218 60.185 59.018 -0.085 0.000 1.761 440 C CB -0.551 27.191 27.740 0.003 0.000 1.944 440 C HN 2.303 nan 8.230 nan 0.000 0.509 441 G N -2.303 105.922 108.800 -0.958 0.000 2.229 441 G HA2 -0.104 3.852 3.960 -0.007 0.000 0.189 441 G HA3 -0.104 3.852 3.960 -0.007 0.000 0.189 441 G C -0.225 173.779 174.900 -1.494 0.000 1.000 441 G CA 0.083 43.861 45.100 -2.204 0.000 0.663 441 G HN 0.555 nan 8.290 nan 0.000 0.493 442 W N -0.286 120.741 121.300 -0.454 0.000 3.031 442 W HA 0.491 5.147 4.660 -0.006 0.000 0.337 442 W C -2.491 173.845 176.519 -0.305 0.000 1.187 442 W CA -2.292 54.876 57.345 -0.296 0.000 1.166 442 W CB 0.936 30.274 29.460 -0.204 0.000 1.437 442 W HN -0.126 nan 8.180 nan 0.000 0.551 443 P HA -0.048 nan 4.420 nan 0.000 0.261 443 P C -0.472 176.538 177.300 -0.484 0.000 1.173 443 P CA 1.168 64.041 63.100 -0.378 0.000 0.760 443 P CB 0.476 31.979 31.700 -0.329 0.000 0.783 444 S N 2.748 117.988 115.700 -0.767 0.000 2.521 444 S HA 0.715 5.181 4.470 -0.007 0.000 0.295 444 S C -0.806 173.289 174.600 -0.840 0.000 1.098 444 S CA -0.344 57.475 58.200 -0.635 0.000 0.999 444 S CB 0.665 63.492 63.200 -0.622 0.000 1.034 444 S HN 0.185 nan 8.310 nan 0.000 0.483 445 F N 0.287 120.232 119.950 -0.008 0.000 2.588 445 F HA 0.397 4.920 4.527 -0.007 0.000 0.314 445 F C 1.619 177.679 175.800 0.433 0.000 1.069 445 F CA -1.022 57.081 58.000 0.171 0.000 0.931 445 F CB 1.679 40.631 39.000 -0.081 0.000 1.260 445 F HN 0.622 nan 8.300 nan 0.000 0.465 446 T N -1.735 113.155 114.554 0.560 0.000 3.067 446 T HA 0.227 4.573 4.350 -0.007 0.000 0.261 446 T C 0.298 175.247 174.700 0.416 0.000 1.110 446 T CA 0.300 62.643 62.100 0.406 0.000 1.113 446 T CB -0.182 68.777 68.868 0.152 0.000 0.917 446 T HN 0.724 nan 8.240 nan 0.000 0.499 447 R N -0.633 120.031 120.500 0.273 0.000 2.765 447 R HA 0.502 4.838 4.340 -0.007 0.000 0.277 447 R C -3.564 172.614 176.300 -0.204 0.000 1.028 447 R CA -1.877 54.202 56.100 -0.035 0.000 0.860 447 R CB -0.000 30.336 30.300 0.060 0.000 1.270 447 R HN -0.096 nan 8.270 nan 0.000 0.484 448 P HA 0.168 nan 4.420 nan 0.000 0.276 448 P C 0.440 177.499 177.300 -0.402 0.000 1.252 448 P CA -0.607 62.080 63.100 -0.688 0.000 0.802 448 P CB 1.085 32.352 31.700 -0.721 0.000 1.035 449 I N -0.592 119.705 120.570 -0.454 0.000 2.567 449 I HA -0.093 4.073 4.170 -0.007 0.000 0.257 449 I C 0.382 176.387 176.117 -0.186 0.000 1.184 449 I CA 1.522 62.675 61.300 -0.245 0.000 1.451 449 I CB 0.064 37.920 38.000 -0.240 0.000 1.089 449 I HN 0.314 nan 8.210 nan 0.000 0.441 450 D N -0.917 119.347 120.400 -0.227 0.000 2.970 450 D HA 0.212 4.848 4.640 -0.007 0.000 0.230 450 D C 0.624 176.827 176.300 -0.161 0.000 1.276 450 D CA 0.194 54.103 54.000 -0.151 0.000 0.910 450 D CB 2.099 42.826 40.800 -0.122 0.000 1.590 450 D HN 0.060 nan 8.370 nan 0.000 0.551 451 A N 4.166 126.922 122.820 -0.106 0.000 1.997 451 A HA -0.223 4.093 4.320 -0.007 0.000 0.221 451 A C 1.684 179.217 177.584 -0.085 0.000 1.172 451 A CA 1.532 53.519 52.037 -0.083 0.000 0.645 451 A CB -0.203 18.772 19.000 -0.042 0.000 0.813 451 A HN 0.631 nan 8.150 nan 0.000 0.454 452 K N -0.231 120.119 120.400 -0.083 0.000 2.418 452 K HA 0.080 4.396 4.320 -0.007 0.000 0.195 452 K C 1.907 178.451 176.600 -0.094 0.000 1.035 452 K CA 0.743 56.988 56.287 -0.070 0.000 1.003 452 K CB 0.060 32.532 32.500 -0.046 0.000 0.793 452 K HN 0.404 nan 8.250 nan 0.000 0.494 453 S N 0.935 116.544 115.700 -0.151 0.000 2.399 453 S HA -0.078 4.388 4.470 -0.007 0.000 0.231 453 S C 1.057 175.541 174.600 -0.194 0.000 1.022 453 S CA 0.956 59.034 58.200 -0.202 0.000 0.983 453 S CB -0.246 62.761 63.200 -0.323 0.000 0.803 453 S HN 0.271 nan 8.310 nan 0.000 0.480 454 V N -0.903 118.908 119.914 -0.171 0.000 3.126 454 V HA 0.884 5.000 4.120 -0.007 0.000 0.314 454 V C -0.433 175.628 176.094 -0.056 0.000 1.138 454 V CA -0.856 61.379 62.300 -0.109 0.000 1.034 454 V CB 1.800 33.559 31.823 -0.107 0.000 1.075 454 V HN 0.189 nan 8.190 nan 0.000 0.442 455 T N -0.825 113.714 114.554 -0.025 0.000 2.907 455 T HA 0.727 5.073 4.350 -0.007 0.000 0.292 455 T C -0.725 173.840 174.700 -0.225 0.000 1.043 455 T CA -0.623 61.415 62.100 -0.103 0.000 1.003 455 T CB 2.025 70.878 68.868 -0.025 0.000 1.084 455 T HN 0.888 nan 8.240 nan 0.000 0.483 456 E N 1.151 121.101 120.200 -0.416 0.000 2.191 456 E HA 0.456 4.802 4.350 -0.007 0.000 0.274 456 E C -0.715 175.454 176.600 -0.718 0.000 0.948 456 E CA -1.034 55.136 56.400 -0.384 0.000 0.802 456 E CB 1.106 30.689 29.700 -0.195 0.000 1.137 456 E HN 0.631 nan 8.360 nan 0.000 0.397 457 H N 1.061 120.102 119.070 -0.049 0.000 2.954 457 H HA 0.175 4.727 4.556 -0.007 0.000 0.361 457 H C -1.126 174.177 175.328 -0.042 0.000 1.122 457 H CA -0.878 55.153 56.048 -0.028 0.000 1.217 457 H CB 1.627 31.379 29.762 -0.016 0.000 1.776 457 H HN 0.438 nan 8.280 nan 0.000 0.533 458 D N 1.562 122.017 120.400 0.091 0.000 2.424 458 D HA 0.060 4.696 4.640 -0.007 0.000 0.244 458 D C -0.013 176.295 176.300 0.013 0.000 1.134 458 D CA 0.712 54.713 54.000 0.001 0.000 0.881 458 D CB 0.830 41.703 40.800 0.122 0.000 1.191 458 D HN 0.415 nan 8.370 nan 0.000 0.445 459 D N 2.048 122.360 120.400 -0.148 0.000 2.440 459 D HA 0.140 4.776 4.640 -0.007 0.000 0.252 459 D C -0.681 175.504 176.300 -0.190 0.000 1.180 459 D CA -0.604 53.373 54.000 -0.039 0.000 0.894 459 D CB 0.023 40.878 40.800 0.092 0.000 1.111 459 D HN 0.140 nan 8.370 nan 0.000 0.544 460 F N 1.510 121.480 119.950 0.033 0.000 2.730 460 F HA 0.134 4.661 4.527 -0.001 0.000 0.295 460 F C 1.390 177.188 175.800 -0.004 0.000 1.143 460 F CA -0.510 57.499 58.000 0.015 0.000 1.367 460 F CB 0.058 39.057 39.000 -0.001 0.000 0.970 460 F HN 0.140 nan 8.300 nan 0.000 0.514 461 S N -1.017 114.755 115.700 0.120 0.000 2.593 461 S HA 0.197 4.663 4.470 -0.007 0.000 0.269 461 S C 0.143 174.811 174.600 0.113 0.000 1.334 461 S CA -0.668 57.561 58.200 0.048 0.000 1.015 461 S CB 0.003 63.283 63.200 0.133 0.000 0.912 461 S HN 0.233 nan 8.310 nan 0.000 0.541 462 F N 1.685 121.661 119.950 0.044 0.000 2.305 462 F HA -0.250 4.274 4.527 -0.004 0.000 0.161 462 F C 1.009 176.832 175.800 0.039 0.000 1.027 462 F CA 1.138 59.160 58.000 0.036 0.000 0.799 462 F CB -2.026 36.987 39.000 0.022 0.000 0.735 462 F HN 0.773 nan 8.300 nan 0.000 0.809 466 R N 1.022 121.365 120.500 -0.262 0.000 2.930 466 R HA 0.544 4.880 4.340 -0.007 0.000 0.257 466 R C -0.906 175.283 176.300 -0.186 0.000 1.107 466 R CA -1.072 54.902 56.100 -0.209 0.000 0.999 466 R CB 2.303 32.489 30.300 -0.191 0.000 1.209 466 R HN 0.313 nan 8.270 nan 0.000 0.486 467 T N 1.219 115.648 114.554 -0.209 0.000 2.821 467 T HA 0.136 4.482 4.350 -0.007 0.000 0.307 467 T C -0.549 174.068 174.700 -0.138 0.000 1.034 467 T CA -0.511 61.487 62.100 -0.170 0.000 0.953 467 T CB 0.856 69.588 68.868 -0.228 0.000 0.968 467 T HN 0.422 nan 8.240 nan 0.000 0.462 468 E N 3.025 123.168 120.200 -0.096 0.000 2.366 468 E HA 0.350 4.696 4.350 -0.007 0.000 0.266 468 E C -0.936 175.585 176.600 -0.133 0.000 1.051 468 E CA -0.465 55.769 56.400 -0.276 0.000 0.884 468 E CB 0.722 30.351 29.700 -0.119 0.000 1.006 468 E HN 0.270 nan 8.360 nan 0.000 0.417 469 V N 5.045 124.838 119.914 -0.201 0.000 2.495 469 V HA 0.492 4.608 4.120 -0.007 0.000 0.298 469 V C -0.130 175.932 176.094 -0.053 0.000 1.031 469 V CA -0.612 61.662 62.300 -0.043 0.000 0.871 469 V CB 1.558 33.413 31.823 0.054 0.000 0.988 469 V HN 0.706 nan 8.190 nan 0.000 0.432 470 R N 1.946 122.481 120.500 0.058 0.000 2.837 470 R HA 0.630 4.966 4.340 -0.007 0.000 0.271 470 R C -0.385 175.928 176.300 0.022 0.000 0.993 470 R CA -0.657 55.462 56.100 0.032 0.000 0.931 470 R CB 2.288 32.635 30.300 0.079 0.000 1.206 470 R HN 0.808 nan 8.270 nan 0.000 0.474 471 S N 0.526 116.217 115.700 -0.014 0.000 2.580 471 S HA 0.126 4.592 4.470 -0.007 0.000 0.274 471 S C 0.955 175.544 174.600 -0.019 0.000 1.329 471 S CA -0.662 57.511 58.200 -0.045 0.000 1.036 471 S CB 1.906 65.070 63.200 -0.061 0.000 0.919 471 S HN 0.748 nan 8.310 nan 0.000 0.515 472 R N 2.364 122.840 120.500 -0.040 0.000 2.061 472 R HA 0.001 4.338 4.340 -0.007 0.000 0.230 472 R C 2.294 178.598 176.300 0.007 0.000 1.140 472 R CA 2.066 58.158 56.100 -0.012 0.000 0.940 472 R CB -1.315 28.967 30.300 -0.031 0.000 0.839 472 R HN 0.837 nan 8.270 nan 0.000 0.429 473 A N -0.233 122.592 122.820 0.008 0.000 1.872 473 A HA 0.134 4.450 4.320 -0.007 0.000 0.214 473 A C 2.163 179.769 177.584 0.037 0.000 1.187 473 A CA 1.536 53.599 52.037 0.044 0.000 0.614 473 A CB -0.724 18.338 19.000 0.103 0.000 0.826 473 A HN 0.512 nan 8.150 nan 0.000 0.442 474 A N -1.733 121.099 122.820 0.020 0.000 2.303 474 A HA 0.366 4.682 4.320 -0.007 0.000 0.217 474 A C 0.687 178.271 177.584 -0.000 0.000 1.205 474 A CA 1.061 53.108 52.037 0.016 0.000 0.875 474 A CB -0.175 18.836 19.000 0.018 0.000 0.910 474 A HN 0.558 nan 8.150 nan 0.000 0.501 475 D N -0.157 120.242 120.400 -0.002 0.000 2.723 475 D HA -0.133 4.503 4.640 -0.007 0.000 0.236 475 D C -0.390 175.896 176.300 -0.022 0.000 1.138 475 D CA 0.922 54.917 54.000 -0.010 0.000 0.676 475 D CB -1.697 39.092 40.800 -0.017 0.000 1.069 475 D HN 0.305 nan 8.370 nan 0.000 0.430 476 S N 0.223 115.912 115.700 -0.019 0.000 2.565 476 S HA 0.231 4.697 4.470 -0.007 0.000 0.274 476 S C 0.018 174.614 174.600 -0.007 0.000 1.309 476 S CA -0.640 57.550 58.200 -0.017 0.000 1.043 476 S CB 1.098 64.288 63.200 -0.017 0.000 0.939 476 S HN 0.475 nan 8.310 nan 0.000 0.504 477 H N 2.287 121.310 119.070 -0.078 0.000 2.803 477 H HA 0.250 4.802 4.556 -0.007 0.000 0.330 477 H C 0.390 175.682 175.328 -0.060 0.000 1.057 477 H CA 0.140 56.136 56.048 -0.086 0.000 1.458 477 H CB 0.163 29.867 29.762 -0.097 0.000 1.470 477 H HN 0.549 nan 8.280 nan 0.000 0.560 478 L N 3.613 124.472 121.223 -0.608 0.000 2.515 478 L HA 0.433 4.769 4.340 -0.007 0.000 0.202 478 L C 1.366 177.906 176.870 -0.550 0.000 1.056 478 L CA 0.557 55.161 54.840 -0.393 0.000 0.847 478 L CB 0.080 42.076 42.059 -0.106 0.000 1.131 478 L HN 0.855 nan 8.230 nan 0.000 0.484 479 G N -1.890 106.480 108.800 -0.717 0.000 2.566 479 G HA2 0.222 4.179 3.960 -0.007 0.000 0.138 479 G HA3 0.222 4.179 3.960 -0.007 0.000 0.138 479 G C -1.724 172.863 174.900 -0.522 0.000 1.133 479 G CA -0.627 44.195 45.100 -0.464 0.000 1.037 479 G HN 0.144 nan 8.290 nan 0.000 0.491 480 H N -2.074 116.906 119.070 -0.149 0.000 2.985 480 H HA 0.744 5.295 4.556 -0.007 0.000 0.360 480 H C -1.028 174.105 175.328 -0.326 0.000 1.221 480 H CA -0.355 55.539 56.048 -0.256 0.000 1.121 480 H CB 2.355 31.898 29.762 -0.366 0.000 1.854 480 H HN 0.598 nan 8.280 nan 0.000 0.551 481 V N 2.645 122.278 119.914 -0.467 0.000 2.604 481 V HA 0.612 4.728 4.120 -0.007 0.000 0.305 481 V C -1.544 174.141 176.094 -0.682 0.000 1.043 481 V CA -0.462 61.513 62.300 -0.543 0.000 0.888 481 V CB 0.674 32.008 31.823 -0.815 0.000 0.995 481 V HN 0.587 nan 8.190 nan 0.000 0.429 482 F N 6.351 126.210 119.950 -0.152 0.000 2.561 482 F HA 0.640 5.164 4.527 -0.006 0.000 0.321 482 F C -1.831 173.929 175.800 -0.067 0.000 1.065 482 F CA -2.174 55.777 58.000 -0.081 0.000 0.934 482 F CB 2.219 41.196 39.000 -0.038 0.000 1.215 482 F HN 0.343 nan 8.300 nan 0.000 0.471 483 P HA 0.093 nan 4.420 nan 0.000 0.236 483 P C -0.606 176.748 177.300 0.090 0.000 1.709 483 P CA 0.205 63.350 63.100 0.074 0.000 0.942 483 P CB -0.285 31.440 31.700 0.042 0.000 1.615 484 D N -1.446 119.028 120.400 0.123 0.000 2.804 484 D HA 0.247 4.883 4.640 -0.007 0.000 0.308 484 D C 0.679 177.045 176.300 0.110 0.000 1.371 484 D CA -0.724 53.332 54.000 0.094 0.000 0.823 484 D CB -0.100 40.744 40.800 0.074 0.000 1.126 484 D HN -0.021 nan 8.370 nan 0.000 0.467 485 G N 0.260 109.128 108.800 0.112 0.000 2.535 485 G HA2 0.514 4.470 3.960 -0.007 0.000 0.303 485 G HA3 0.514 4.470 3.960 -0.007 0.000 0.303 485 G C -2.589 172.309 174.900 -0.003 0.000 1.237 485 G CA -1.879 43.287 45.100 0.110 0.000 0.986 485 G HN -0.072 nan 8.290 nan 0.000 0.494 486 P HA 0.047 nan 4.420 nan 0.000 0.256 486 P C 0.681 177.939 177.300 -0.071 0.000 1.173 486 P CA 0.019 63.026 63.100 -0.155 0.000 0.768 486 P CB 0.724 32.232 31.700 -0.321 0.000 0.758 487 R N 4.845 125.324 120.500 -0.035 0.000 2.091 487 R HA -0.181 4.155 4.340 -0.007 0.000 0.238 487 R C 1.505 177.797 176.300 -0.014 0.000 1.136 487 R CA 2.130 58.222 56.100 -0.013 0.000 0.959 487 R CB -0.609 29.687 30.300 -0.006 0.000 0.856 487 R HN 0.501 nan 8.270 nan 0.000 0.437 488 D N -0.725 119.660 120.400 -0.024 0.000 2.378 488 D HA -0.110 4.526 4.640 -0.007 0.000 0.227 488 D C 0.297 176.587 176.300 -0.016 0.000 1.012 488 D CA 0.609 54.599 54.000 -0.017 0.000 0.905 488 D CB 0.143 40.932 40.800 -0.019 0.000 0.895 488 D HN 0.144 nan 8.370 nan 0.000 0.532 489 K N -0.443 119.941 120.400 -0.026 0.000 2.387 489 K HA 0.295 4.611 4.320 -0.007 0.000 0.203 489 K C 1.190 177.802 176.600 0.020 0.000 1.030 489 K CA 0.366 56.645 56.287 -0.014 0.000 1.099 489 K CB 1.486 33.953 32.500 -0.055 0.000 0.863 489 K HN 0.314 nan 8.250 nan 0.000 0.529 490 G N -0.004 108.810 108.800 0.022 0.000 2.255 490 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.196 490 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.196 490 G C 0.722 175.651 174.900 0.048 0.000 0.998 490 G CA 0.095 45.223 45.100 0.046 0.000 0.656 490 G HN 0.395 nan 8.290 nan 0.000 0.490 491 G N -0.500 108.321 108.800 0.034 0.000 2.162 491 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.260 491 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.260 491 G C 0.351 175.290 174.900 0.064 0.000 0.976 491 G CA 0.905 46.027 45.100 0.037 0.000 0.655 491 G HN 1.329 nan 8.290 nan 0.000 0.533 492 L N -0.482 120.800 121.223 0.099 0.000 2.331 492 L HA 0.715 5.051 4.340 -0.007 0.000 0.275 492 L C 0.684 177.676 176.870 0.203 0.000 1.022 492 L CA -1.089 53.816 54.840 0.109 0.000 0.812 492 L CB 1.891 44.015 42.059 0.108 0.000 1.257 492 L HN 0.197 nan 8.230 nan 0.000 0.435 493 R N 1.824 122.431 120.500 0.178 0.000 2.435 493 R HA 0.345 4.681 4.340 -0.007 0.000 0.308 493 R C -1.792 174.641 176.300 0.222 0.000 0.975 493 R CA -0.540 55.751 56.100 0.319 0.000 0.867 493 R CB 0.796 31.285 30.300 0.316 0.000 1.171 493 R HN 0.405 nan 8.270 nan 0.000 0.470 494 Y N 3.458 123.909 120.300 0.252 0.000 2.425 494 Y HA 0.273 4.819 4.550 -0.006 0.000 0.347 494 Y C -0.034 175.921 175.900 0.091 0.000 0.976 494 Y CA -0.367 57.840 58.100 0.178 0.000 1.190 494 Y CB 1.202 39.787 38.460 0.208 0.000 1.136 494 Y HN 0.494 nan 8.280 nan 0.000 0.517 495 C N 6.278 125.702 119.300 0.206 0.000 2.239 495 C HA 0.551 5.007 4.460 -0.007 0.000 0.325 495 C C -0.232 174.763 174.990 0.009 0.000 1.231 495 C CA -0.943 58.139 59.018 0.107 0.000 1.652 495 C CB -1.364 26.472 27.740 0.160 0.000 2.284 495 C HN 0.490 nan 8.230 nan 0.000 0.499 496 I N 3.897 124.446 120.570 -0.034 0.000 2.474 496 I HA 0.300 4.466 4.170 -0.007 0.000 0.294 496 I C 0.065 176.151 176.117 -0.051 0.000 1.005 496 I CA -0.546 60.702 61.300 -0.087 0.000 1.113 496 I CB 1.016 38.931 38.000 -0.142 0.000 1.289 496 I HN 0.584 nan 8.210 nan 0.000 0.436 497 N N 3.867 122.510 118.700 -0.095 0.000 2.483 497 N HA 0.037 4.773 4.740 -0.007 0.000 0.264 497 N C 1.247 176.714 175.510 -0.071 0.000 1.197 497 N CA 0.240 53.286 53.050 -0.007 0.000 0.927 497 N CB 1.620 40.097 38.487 -0.017 0.000 1.065 497 N HN 0.901 nan 8.380 nan 0.000 0.461 498 G N 1.681 110.349 108.800 -0.221 0.000 2.471 498 G HA2 -0.191 3.765 3.960 -0.007 0.000 0.219 498 G HA3 -0.191 3.765 3.960 -0.007 0.000 0.219 498 G C 1.345 175.841 174.900 -0.672 0.000 1.125 498 G CA 0.771 45.428 45.100 -0.739 0.000 0.775 498 G HN 0.644 nan 8.290 nan 0.000 0.548 499 A N 0.505 123.171 122.820 -0.257 0.000 2.121 499 A HA 0.169 4.485 4.320 -0.007 0.000 0.218 499 A C 2.377 179.981 177.584 0.032 0.000 1.154 499 A CA 1.725 53.764 52.037 0.004 0.000 0.679 499 A CB -0.128 18.924 19.000 0.085 0.000 0.795 499 A HN 0.259 nan 8.150 nan 0.000 0.458 500 S N -0.818 114.890 115.700 0.013 0.000 2.575 500 S HA 0.381 4.847 4.470 -0.007 0.000 0.215 500 S C 0.354 175.007 174.600 0.089 0.000 0.966 500 S CA -0.062 58.161 58.200 0.040 0.000 0.911 500 S CB -0.181 63.019 63.200 0.001 0.000 0.780 500 S HN 0.436 nan 8.310 nan 0.000 0.514 501 L N 0.654 121.968 121.223 0.152 0.000 2.279 501 L HA 0.692 5.028 4.340 -0.007 0.000 0.262 501 L C -0.539 176.583 176.870 0.421 0.000 1.019 501 L CA -1.081 53.930 54.840 0.284 0.000 0.823 501 L CB 1.380 43.673 42.059 0.389 0.000 1.358 501 L HN -0.221 nan 8.230 nan 0.000 0.432 502 K N 0.775 121.400 120.400 0.375 0.000 2.578 502 K HA 0.424 4.740 4.320 -0.007 0.000 0.250 502 K C -1.442 175.268 176.600 0.183 0.000 0.955 502 K CA -0.313 56.184 56.287 0.349 0.000 0.825 502 K CB 1.167 33.779 32.500 0.186 0.000 1.151 502 K HN 0.308 nan 8.250 nan 0.000 0.432 503 F N 5.751 125.669 119.950 -0.055 0.000 2.412 503 F HA 0.497 5.020 4.527 -0.007 0.000 0.348 503 F C -0.518 175.114 175.800 -0.280 0.000 1.102 503 F CA -0.792 56.913 58.000 -0.492 0.000 1.196 503 F CB 0.578 39.116 39.000 -0.769 0.000 1.144 503 F HN 0.346 nan 8.300 nan 0.000 0.541 504 I N 8.220 128.090 120.570 -1.168 0.000 2.437 504 I HA 0.239 4.405 4.170 -0.007 0.000 0.279 504 I C -2.373 173.024 176.117 -1.200 0.000 1.028 504 I CA -2.496 58.297 61.300 -0.846 0.000 1.142 504 I CB 0.984 38.650 38.000 -0.556 0.000 1.266 504 I HN 0.367 nan 8.210 nan 0.000 0.461 505 P HA -0.002 nan 4.420 nan 0.000 0.269 505 P C 1.078 178.197 177.300 -0.303 0.000 1.209 505 P CA -0.381 62.384 63.100 -0.558 0.000 0.776 505 P CB 1.622 33.265 31.700 -0.095 0.000 0.876 506 L N 3.267 124.389 121.223 -0.168 0.000 2.043 506 L HA -0.242 4.094 4.340 -0.007 0.000 0.212 506 L C 1.919 178.758 176.870 -0.051 0.000 1.075 506 L CA 2.169 56.957 54.840 -0.087 0.000 0.752 506 L CB -1.425 40.622 42.059 -0.019 0.000 0.891 506 L HN 0.281 nan 8.230 nan 0.000 0.432 507 E N -0.428 119.755 120.200 -0.030 0.000 2.401 507 E HA -0.134 4.212 4.350 -0.007 0.000 0.199 507 E C 0.998 177.588 176.600 -0.016 0.000 1.023 507 E CA 0.623 57.017 56.400 -0.010 0.000 0.859 507 E CB -0.206 29.500 29.700 0.008 0.000 0.780 507 E HN 0.677 nan 8.360 nan 0.000 0.523 511 A N 1.585 124.406 122.820 0.003 0.000 1.972 511 A HA 0.129 4.446 4.320 -0.007 0.000 0.219 511 A C 2.126 179.702 177.584 -0.013 0.000 1.169 511 A CA 2.392 54.425 52.037 -0.005 0.000 0.635 511 A CB -0.441 18.560 19.000 0.002 0.000 0.810 511 A HN 0.268 nan 8.150 nan 0.000 0.446 512 A N -1.949 120.880 122.820 0.016 0.000 2.168 512 A HA 0.380 4.696 4.320 -0.007 0.000 0.215 512 A C 1.812 179.278 177.584 -0.197 0.000 1.152 512 A CA 1.370 53.417 52.037 0.017 0.000 0.716 512 A CB -0.801 18.327 19.000 0.213 0.000 0.794 512 A HN 1.891 nan 8.150 nan 0.000 0.465 513 G N -2.800 105.885 108.800 -0.193 0.000 2.144 513 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.218 513 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.218 513 G C 0.180 174.838 174.900 -0.404 0.000 0.988 513 G CA 0.358 45.266 45.100 -0.320 0.000 0.659 513 G HN 0.570 nan 8.290 nan 0.000 0.522 514 Y N 0.457 120.749 120.300 -0.012 0.000 2.681 514 Y HA 0.411 4.957 4.550 -0.007 0.000 0.267 514 Y C 2.334 178.219 175.900 -0.025 0.000 1.166 514 Y CA 0.142 58.233 58.100 -0.014 0.000 1.209 514 Y CB 0.458 38.894 38.460 -0.041 0.000 1.161 514 Y HN 0.198 nan 8.280 nan 0.000 0.534 515 G N 0.794 109.637 108.800 0.072 0.000 2.469 515 G HA2 -0.342 3.614 3.960 -0.007 0.000 0.220 515 G HA3 -0.342 3.614 3.960 -0.007 0.000 0.220 515 G C 1.825 176.749 174.900 0.040 0.000 1.136 515 G CA 1.094 46.220 45.100 0.043 0.000 0.759 515 G HN 0.479 nan 8.290 nan 0.000 0.562 516 A N -0.152 122.693 122.820 0.041 0.000 2.172 516 A HA 0.272 4.588 4.320 -0.007 0.000 0.216 516 A C 2.144 179.751 177.584 0.040 0.000 1.154 516 A CA 0.711 52.768 52.037 0.033 0.000 0.701 516 A CB -0.172 18.845 19.000 0.028 0.000 0.789 516 A HN 0.393 nan 8.150 nan 0.000 0.465 517 L N -1.373 119.885 121.223 0.057 0.000 2.607 517 L HA 0.064 4.400 4.340 -0.007 0.000 0.228 517 L C 1.824 178.703 176.870 0.014 0.000 1.123 517 L CA 0.077 54.938 54.840 0.035 0.000 0.890 517 L CB -0.057 42.025 42.059 0.038 0.000 1.103 517 L HN 0.302 nan 8.230 nan 0.000 0.468 518 K N 0.522 120.933 120.400 0.018 0.000 2.218 518 K HA -0.137 4.179 4.320 -0.007 0.000 0.205 518 K C 1.978 178.586 176.600 0.013 0.000 1.046 518 K CA 1.329 57.622 56.287 0.009 0.000 0.933 518 K CB -0.290 32.217 32.500 0.012 0.000 0.728 518 K HN 0.397 nan 8.250 nan 0.000 0.454 519 G N 1.340 110.148 108.800 0.014 0.000 2.559 519 G HA2 -0.187 3.769 3.960 -0.007 0.000 0.216 519 G HA3 -0.187 3.769 3.960 -0.007 0.000 0.216 519 G C 1.102 176.012 174.900 0.017 0.000 1.126 519 G CA 0.333 45.442 45.100 0.015 0.000 0.778 519 G HN 0.216 nan 8.290 nan 0.000 0.543 520 E N 0.027 120.235 120.200 0.014 0.000 2.474 520 E HA 0.131 4.477 4.350 -0.007 0.000 0.194 520 E C 1.142 177.763 176.600 0.035 0.000 1.041 520 E CA -0.102 56.308 56.400 0.016 0.000 0.874 520 E CB 0.358 30.057 29.700 -0.001 0.000 0.914 520 E HN 0.269 nan 8.360 nan 0.000 0.498 521 V N 0.000 119.936 119.914 0.037 0.000 2.409 521 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 521 V CA 0.000 62.337 62.300 0.061 0.000 1.235 521 V CB 0.000 31.852 31.823 0.048 0.000 1.184 521 V HN 0.000 nan 8.190 nan 0.000 0.556