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 3hcg_1_A DATA FIRST_RESID 378 DATA SEQUENCE YKKPSDAELK RTLTEEQYQV TQNSATEYAF SHEYDHLFKP GIYVDVVSGE DATA SEQUENCE PLFSSADKYD SGCGWPSFTR PIDAKSVTEH DDFSYNXRRT EVRSHAADSH DATA SEQUENCE LGHVFPDGPR DKGGLRYCIN GASLKFIPLE QXDAAGYGAL KSKVK 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 0.000 175.890 175.900 -0.016 0.000 1.272 378 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 378 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 379 K N 6.337 126.248 120.400 -0.814 0.000 2.394 379 K HA 0.327 4.648 4.320 0.002 0.000 0.260 379 K C -0.935 175.149 176.600 -0.861 0.000 0.967 379 K CA -0.895 55.045 56.287 -0.578 0.000 0.855 379 K CB 1.243 33.547 32.500 -0.327 0.000 1.101 379 K HN 0.721 nan 8.250 nan 0.000 0.433 380 K N 5.022 125.190 120.400 -0.387 0.000 2.451 380 K HA 0.120 4.441 4.320 0.002 0.000 0.280 380 K C -2.210 174.329 176.600 -0.102 0.000 1.020 380 K CA -1.149 55.089 56.287 -0.083 0.000 1.008 380 K CB 0.420 32.973 32.500 0.089 0.000 0.917 380 K HN 0.316 nan 8.250 nan 0.000 0.478 381 P HA -0.079 nan 4.420 nan 0.000 0.268 381 P C -0.724 176.577 177.300 0.002 0.000 1.208 381 P CA -0.139 62.951 63.100 -0.017 0.000 0.777 381 P CB 0.555 32.275 31.700 0.034 0.000 0.875 382 S N 0.400 116.100 115.700 0.001 0.000 2.569 382 S HA -0.066 4.405 4.470 0.002 0.000 0.274 382 S C 1.122 175.753 174.600 0.052 0.000 1.353 382 S CA 0.005 58.214 58.200 0.016 0.000 1.023 382 S CB 0.260 63.467 63.200 0.011 0.000 0.876 382 S HN 0.512 nan 8.310 nan 0.000 0.540 383 D N 1.909 122.348 120.400 0.065 0.000 2.149 383 D HA -0.118 4.523 4.640 0.002 0.000 0.198 383 D C 2.018 178.399 176.300 0.135 0.000 0.990 383 D CA 1.847 55.925 54.000 0.130 0.000 0.839 383 D CB -0.565 40.307 40.800 0.120 0.000 0.948 383 D HN 0.720 nan 8.370 nan 0.000 0.460 384 A N 0.191 123.052 122.820 0.069 0.000 1.930 384 A HA -0.155 4.166 4.320 0.002 0.000 0.217 384 A C 2.166 179.776 177.584 0.042 0.000 1.175 384 A CA 1.653 53.714 52.037 0.039 0.000 0.627 384 A CB -0.645 18.367 19.000 0.019 0.000 0.815 384 A HN 0.383 nan 8.150 nan 0.000 0.443 385 E N -0.035 120.195 120.200 0.049 0.000 2.072 385 E HA -0.136 4.215 4.350 0.002 0.000 0.191 385 E C 1.917 178.564 176.600 0.079 0.000 0.985 385 E CA 0.928 57.357 56.400 0.049 0.000 0.801 385 E CB -0.196 29.527 29.700 0.038 0.000 0.750 385 E HN 0.622 nan 8.360 nan 0.000 0.452 386 L N 0.597 121.896 121.223 0.126 0.000 2.079 386 L HA -0.199 4.142 4.340 0.002 0.000 0.210 386 L C 2.485 179.500 176.870 0.242 0.000 1.081 386 L CA 1.372 56.335 54.840 0.205 0.000 0.752 386 L CB -0.345 41.863 42.059 0.249 0.000 0.896 386 L HN 0.088 nan 8.230 nan 0.000 0.433 387 K N -0.052 120.427 120.400 0.132 0.000 2.209 387 K HA -0.130 4.191 4.320 0.002 0.000 0.204 387 K C 1.996 178.566 176.600 -0.050 0.000 1.048 387 K CA 1.035 57.252 56.287 -0.117 0.000 0.940 387 K CB -0.043 32.325 32.500 -0.219 0.000 0.729 387 K HN 0.303 nan 8.250 nan 0.000 0.451 388 R N -0.148 120.356 120.500 0.008 0.000 2.312 388 R HA 0.021 4.362 4.340 0.002 0.000 0.205 388 R C 1.765 178.083 176.300 0.030 0.000 0.904 388 R CA 1.105 57.210 56.100 0.008 0.000 1.052 388 R CB 0.422 30.727 30.300 0.008 0.000 1.014 388 R HN 0.279 nan 8.270 nan 0.000 0.503 389 T N -2.554 112.034 114.554 0.058 0.000 3.026 389 T HA 0.265 4.616 4.350 0.002 0.000 0.245 389 T C 0.758 175.508 174.700 0.082 0.000 1.004 389 T CA -0.232 61.907 62.100 0.066 0.000 1.069 389 T CB 0.164 69.075 68.868 0.072 0.000 1.005 389 T HN -0.099 nan 8.240 nan 0.000 0.472 390 L N 3.698 124.991 121.223 0.117 0.000 2.395 390 L HA 0.423 4.764 4.340 0.002 0.000 0.269 390 L C 1.147 178.083 176.870 0.111 0.000 1.133 390 L CA -0.915 54.007 54.840 0.137 0.000 0.812 390 L CB 0.945 43.131 42.059 0.211 0.000 1.125 390 L HN 0.367 nan 8.230 nan 0.000 0.452 391 T N -2.375 112.237 114.554 0.096 0.000 2.734 391 T HA -0.031 4.320 4.350 0.002 0.000 0.314 391 T C 1.001 175.755 174.700 0.090 0.000 1.057 391 T CA -0.457 61.686 62.100 0.072 0.000 1.047 391 T CB 1.029 69.934 68.868 0.062 0.000 0.991 391 T HN 0.675 nan 8.240 nan 0.000 0.540 392 E N 0.194 120.426 120.200 0.053 0.000 2.110 392 E HA -0.202 4.149 4.350 0.002 0.000 0.193 392 E C 1.947 178.606 176.600 0.098 0.000 0.988 392 E CA 1.708 58.141 56.400 0.055 0.000 0.804 392 E CB -0.138 29.571 29.700 0.015 0.000 0.745 392 E HN 0.881 nan 8.360 nan 0.000 0.458 393 E N 0.601 120.844 120.200 0.071 0.000 2.072 393 E HA -0.187 4.164 4.350 0.002 0.000 0.191 393 E C 2.127 178.781 176.600 0.090 0.000 0.985 393 E CA 1.554 57.990 56.400 0.061 0.000 0.801 393 E CB -0.047 29.678 29.700 0.041 0.000 0.750 393 E HN 0.244 nan 8.360 nan 0.000 0.452 394 Q N -1.057 118.808 119.800 0.107 0.000 2.084 394 Q HA -0.194 4.147 4.340 0.002 0.000 0.202 394 Q C 1.962 178.032 176.000 0.117 0.000 0.978 394 Q CA 1.692 57.559 55.803 0.107 0.000 0.844 394 Q CB -0.333 28.472 28.738 0.112 0.000 0.898 394 Q HN 0.435 nan 8.270 nan 0.000 0.426 395 Y N 1.362 121.681 120.300 0.031 0.000 2.114 395 Y HA -0.294 4.257 4.550 0.002 0.000 0.284 395 Y C 2.420 178.331 175.900 0.018 0.000 1.143 395 Y CA 1.514 59.629 58.100 0.025 0.000 1.135 395 Y CB 0.146 38.617 38.460 0.018 0.000 0.980 395 Y HN 0.078 nan 8.280 nan 0.000 0.499 396 Q N -0.422 119.524 119.800 0.243 0.000 2.096 396 Q HA -0.171 4.170 4.340 0.002 0.000 0.204 396 Q C 2.471 178.486 176.000 0.025 0.000 0.982 396 Q CA 1.737 57.618 55.803 0.130 0.000 0.850 396 Q CB -0.902 27.892 28.738 0.095 0.000 0.901 396 Q HN 0.458 nan 8.270 nan 0.000 0.422 397 V N 1.015 120.954 119.914 0.042 0.000 2.283 397 V HA -0.203 3.918 4.120 0.002 0.000 0.243 397 V C 2.562 178.703 176.094 0.079 0.000 1.039 397 V CA 2.254 64.599 62.300 0.075 0.000 1.016 397 V CB -0.969 30.906 31.823 0.086 0.000 0.650 397 V HN 0.565 nan 8.190 nan 0.000 0.449 398 T N -2.928 111.630 114.554 0.006 0.000 3.014 398 T HA -0.100 4.251 4.350 0.002 0.000 0.263 398 T C 1.690 176.325 174.700 -0.107 0.000 1.078 398 T CA 0.722 62.813 62.100 -0.016 0.000 1.135 398 T CB -0.022 68.825 68.868 -0.034 0.000 0.895 398 T HN 0.370 nan 8.240 nan 0.000 0.480 399 Q N 0.901 120.539 119.800 -0.270 0.000 2.349 399 Q HA 0.262 4.603 4.340 0.002 0.000 0.209 399 Q C 1.020 176.875 176.000 -0.242 0.000 0.920 399 Q CA 0.679 56.250 55.803 -0.387 0.000 0.901 399 Q CB -0.008 28.155 28.738 -0.959 0.000 1.021 399 Q HN 0.477 nan 8.270 nan 0.000 0.519 400 N N 0.110 118.702 118.700 -0.179 0.000 2.204 400 N HA 0.085 4.826 4.740 0.002 0.000 0.219 400 N C -0.560 174.852 175.510 -0.163 0.000 1.151 400 N CA 0.004 52.987 53.050 -0.111 0.000 0.867 400 N CB 0.950 39.425 38.487 -0.020 0.000 1.043 400 N HN -0.097 nan 8.380 nan 0.000 0.516 401 S N -0.484 115.067 115.700 -0.249 0.000 3.635 401 S HA -0.208 4.263 4.470 0.002 0.000 0.328 401 S C 0.539 174.878 174.600 -0.435 0.000 1.135 401 S CA 0.492 58.298 58.200 -0.656 0.000 0.942 401 S CB -1.774 60.997 63.200 -0.715 0.000 0.930 401 S HN 0.629 nan 8.310 nan 0.000 0.512 402 A N 0.686 123.414 122.820 -0.152 0.000 2.406 402 A HA 0.558 4.879 4.320 0.002 0.000 0.243 402 A C 0.686 178.285 177.584 0.025 0.000 1.082 402 A CA 0.355 52.361 52.037 -0.052 0.000 0.786 402 A CB 0.321 19.311 19.000 -0.016 0.000 1.029 402 A HN 0.399 nan 8.150 nan 0.000 0.495 403 T N 1.648 116.223 114.554 0.036 0.000 2.807 403 T HA 0.438 4.789 4.350 0.002 0.000 0.279 403 T C -0.022 174.739 174.700 0.102 0.000 0.993 403 T CA -0.448 61.696 62.100 0.074 0.000 0.970 403 T CB 0.999 69.895 68.868 0.047 0.000 0.950 403 T HN 0.766 nan 8.240 nan 0.000 0.441 404 E N 2.366 122.674 120.200 0.180 0.000 2.374 404 E HA 0.169 4.520 4.350 0.002 0.000 0.260 404 E C -0.811 175.972 176.600 0.305 0.000 1.101 404 E CA -0.707 55.777 56.400 0.140 0.000 0.907 404 E CB 0.381 30.194 29.700 0.187 0.000 1.014 404 E HN 0.432 nan 8.360 nan 0.000 0.427 405 Y N 0.625 121.042 120.300 0.194 0.000 2.712 405 Y HA 0.076 4.627 4.550 0.001 0.000 0.333 405 Y C 0.974 176.843 175.900 -0.052 0.000 1.225 405 Y CA -0.081 58.089 58.100 0.117 0.000 1.499 405 Y CB 0.013 38.507 38.460 0.057 0.000 1.288 405 Y HN 0.621 nan 8.280 nan 0.000 0.575 406 A N 3.486 126.268 122.820 -0.063 0.000 2.540 406 A HA 0.286 4.606 4.320 0.002 0.000 0.239 406 A C 0.208 177.471 177.584 -0.535 0.000 1.061 406 A CA -0.125 51.359 52.037 -0.922 0.000 0.758 406 A CB -0.860 17.582 19.000 -0.930 0.000 0.991 406 A HN 0.843 nan 8.150 nan 0.000 0.502 407 F N 0.509 120.103 119.950 -0.593 0.000 2.871 407 F HA -0.311 4.216 4.527 0.001 0.000 0.326 407 F C 1.916 177.569 175.800 -0.246 0.000 0.675 407 F CA 1.231 58.997 58.000 -0.390 0.000 1.188 407 F CB -2.263 36.562 39.000 -0.293 0.000 1.567 407 F HN 0.701 nan 8.300 nan 0.000 0.325 408 S N -2.182 113.478 115.700 -0.067 0.000 2.458 408 S HA 0.017 4.488 4.470 0.002 0.000 0.223 408 S C 0.745 175.338 174.600 -0.012 0.000 1.019 408 S CA 0.511 58.723 58.200 0.020 0.000 0.937 408 S CB -0.066 63.213 63.200 0.132 0.000 0.788 408 S HN 0.546 nan 8.310 nan 0.000 0.511 409 H N 2.358 121.361 119.070 -0.112 0.000 2.487 409 H HA 0.226 4.783 4.556 0.002 0.000 0.333 409 H C 1.250 176.488 175.328 -0.149 0.000 1.114 409 H CA 0.581 56.555 56.048 -0.124 0.000 1.310 409 H CB 1.493 31.194 29.762 -0.102 0.000 1.462 409 H HN 0.553 nan 8.280 nan 0.000 0.516 410 E N 3.217 123.164 120.200 -0.422 0.000 2.160 410 E HA -0.237 4.114 4.350 0.002 0.000 0.195 410 E C 0.514 177.178 176.600 0.107 0.000 0.991 410 E CA 1.311 57.605 56.400 -0.177 0.000 0.810 410 E CB -0.234 29.312 29.700 -0.257 0.000 0.742 410 E HN 0.545 nan 8.360 nan 0.000 0.466 411 Y N 1.457 121.948 120.300 0.319 0.000 2.571 411 Y HA -0.049 4.502 4.550 0.001 0.000 0.294 411 Y C 1.806 177.620 175.900 -0.143 0.000 1.141 411 Y CA 0.505 58.669 58.100 0.107 0.000 1.308 411 Y CB -0.804 37.768 38.460 0.186 0.000 1.002 411 Y HN 0.189 nan 8.280 nan 0.000 0.551 412 D N -0.510 119.895 120.400 0.007 0.000 2.104 412 D HA -0.198 4.443 4.640 0.002 0.000 0.194 412 D C 1.160 177.352 176.300 -0.181 0.000 0.994 412 D CA 1.666 55.547 54.000 -0.198 0.000 0.830 412 D CB -0.043 40.546 40.800 -0.351 0.000 0.959 412 D HN 0.220 nan 8.370 nan 0.000 0.452 413 H N -1.032 117.952 119.070 -0.142 0.000 2.486 413 H HA 0.262 4.819 4.556 0.001 0.000 0.284 413 H C -0.438 174.704 175.328 -0.309 0.000 1.103 413 H CA -0.663 55.313 56.048 -0.120 0.000 1.089 413 H CB -0.309 29.502 29.762 0.082 0.000 1.603 413 H HN 0.114 nan 8.280 nan 0.000 0.557 414 L N 0.802 121.791 121.223 -0.391 0.000 2.313 414 L HA 0.268 4.609 4.340 0.002 0.000 0.282 414 L C -1.082 175.300 176.870 -0.812 0.000 1.092 414 L CA 0.080 54.680 54.840 -0.399 0.000 0.831 414 L CB -0.133 41.756 42.059 -0.283 0.000 1.159 414 L HN -0.089 nan 8.230 nan 0.000 0.442 415 F N 4.704 124.638 119.950 -0.026 0.000 2.710 415 F HA 0.479 5.007 4.527 0.002 0.000 0.345 415 F C -0.145 175.668 175.800 0.022 0.000 1.362 415 F CA -0.708 57.298 58.000 0.009 0.000 1.175 415 F CB 0.480 39.492 39.000 0.020 0.000 1.561 415 F HN 0.324 nan 8.300 nan 0.000 0.593 416 K N 1.394 121.840 120.400 0.077 0.000 2.259 416 K HA 0.642 4.963 4.320 0.002 0.000 0.249 416 K C -2.762 174.032 176.600 0.323 0.000 0.942 416 K CA -2.330 54.056 56.287 0.166 0.000 0.816 416 K CB 1.404 33.980 32.500 0.127 0.000 1.155 416 K HN -0.083 nan 8.250 nan 0.000 0.428 417 P HA 0.307 nan 4.420 nan 0.000 0.268 417 P C -0.495 176.949 177.300 0.239 0.000 1.204 417 P CA -0.038 63.209 63.100 0.245 0.000 0.768 417 P CB 0.979 32.764 31.700 0.142 0.000 0.842 418 G N 1.633 110.514 108.800 0.135 0.000 2.345 418 G HA2 0.402 4.363 3.960 0.002 0.000 0.285 418 G HA3 0.402 4.363 3.960 0.002 0.000 0.285 418 G C -1.581 173.211 174.900 -0.180 0.000 1.297 418 G CA -0.591 44.364 45.100 -0.240 0.000 0.875 418 G HN 0.609 nan 8.290 nan 0.000 0.506 419 I N -2.794 117.506 120.570 -0.451 0.000 2.957 419 I HA 0.845 5.016 4.170 0.002 0.000 0.310 419 I C -1.384 174.469 176.117 -0.439 0.000 1.063 419 I CA -1.530 59.611 61.300 -0.265 0.000 1.033 419 I CB 2.340 40.165 38.000 -0.291 0.000 1.230 419 I HN 0.464 nan 8.210 nan 0.000 0.447 420 Y N 3.270 123.518 120.300 -0.086 0.000 2.335 420 Y HA 0.613 5.164 4.550 0.002 0.000 0.338 420 Y C 0.183 176.004 175.900 -0.130 0.000 0.977 420 Y CA -0.787 57.284 58.100 -0.049 0.000 1.114 420 Y CB 2.002 40.497 38.460 0.059 0.000 1.182 420 Y HN 0.521 nan 8.280 nan 0.000 0.463 421 V N -0.722 119.176 119.914 -0.027 0.000 2.919 421 V HA 0.490 4.611 4.120 0.002 0.000 0.316 421 V C -0.243 175.856 176.094 0.010 0.000 1.077 421 V CA -1.124 61.121 62.300 -0.092 0.000 0.977 421 V CB 1.966 33.670 31.823 -0.198 0.000 1.039 421 V HN 0.663 nan 8.190 nan 0.000 0.441 422 D N 1.587 121.971 120.400 -0.026 0.000 2.472 422 D HA -0.023 4.618 4.640 0.002 0.000 0.248 422 D C 0.964 177.284 176.300 0.033 0.000 1.174 422 D CA 0.773 54.769 54.000 -0.006 0.000 0.883 422 D CB 1.744 42.504 40.800 -0.066 0.000 1.149 422 D HN 0.602 nan 8.370 nan 0.000 0.488 423 V N 4.602 124.557 119.914 0.069 0.000 2.720 423 V HA -0.203 3.918 4.120 0.002 0.000 0.256 423 V C 1.909 178.049 176.094 0.077 0.000 1.082 423 V CA 1.509 63.865 62.300 0.093 0.000 1.101 423 V CB 0.141 32.032 31.823 0.113 0.000 0.693 423 V HN 0.551 nan 8.190 nan 0.000 0.479 424 V N 0.319 120.266 119.914 0.054 0.000 2.379 424 V HA -0.053 4.068 4.120 0.002 0.000 0.243 424 V C 2.383 178.529 176.094 0.087 0.000 1.035 424 V CA 1.994 64.336 62.300 0.070 0.000 1.035 424 V CB 0.221 32.078 31.823 0.056 0.000 0.673 424 V HN 0.770 nan 8.190 nan 0.000 0.457 425 S N -1.348 114.355 115.700 0.005 0.000 2.549 425 S HA 0.339 4.810 4.470 0.002 0.000 0.225 425 S C 1.641 176.211 174.600 -0.050 0.000 1.039 425 S CA 0.803 58.952 58.200 -0.084 0.000 0.942 425 S CB 1.090 63.960 63.200 -0.550 0.000 0.881 425 S HN 1.090 nan 8.310 nan 0.000 0.503 426 G N 1.713 110.515 108.800 0.003 0.000 2.184 426 G HA2 -0.337 3.624 3.960 0.002 0.000 0.264 426 G HA3 -0.337 3.624 3.960 0.002 0.000 0.264 426 G C -0.146 174.801 174.900 0.077 0.000 0.975 426 G CA 0.397 45.550 45.100 0.088 0.000 0.642 426 G HN 0.801 nan 8.290 nan 0.000 0.536 427 E N 1.606 121.769 120.200 -0.063 0.000 2.480 427 E HA 0.285 4.636 4.350 0.002 0.000 0.258 427 E C -2.018 174.522 176.600 -0.101 0.000 0.984 427 E CA -1.390 54.960 56.400 -0.084 0.000 0.930 427 E CB 0.514 30.113 29.700 -0.167 0.000 0.936 427 E HN 0.214 nan 8.360 nan 0.000 0.466 428 P HA -0.034 nan 4.420 nan 0.000 0.268 428 P C -0.252 176.886 177.300 -0.269 0.000 1.204 428 P CA 0.376 63.348 63.100 -0.212 0.000 0.768 428 P CB 0.691 32.283 31.700 -0.179 0.000 0.842 429 L N 1.399 122.419 121.223 -0.339 0.000 2.586 429 L HA 0.341 4.682 4.340 0.002 0.000 0.204 429 L C 0.077 176.269 176.870 -1.131 0.000 1.053 429 L CA 0.506 54.944 54.840 -0.671 0.000 0.856 429 L CB 0.140 41.891 42.059 -0.513 0.000 1.192 429 L HN 0.259 nan 8.230 nan 0.000 0.484 430 F N -0.983 118.774 119.950 -0.321 0.000 2.601 430 F HA 0.397 4.925 4.527 0.001 0.000 0.309 430 F C 0.093 175.825 175.800 -0.112 0.000 1.089 430 F CA -0.723 57.007 58.000 -0.450 0.000 0.940 430 F CB 1.930 40.141 39.000 -1.315 0.000 1.273 430 F HN -0.362 nan 8.300 nan 0.000 0.450 431 S N 0.287 116.090 115.700 0.172 0.000 2.541 431 S HA 0.322 4.793 4.470 0.002 0.000 0.283 431 S C 1.073 175.945 174.600 0.453 0.000 1.196 431 S CA -0.016 58.330 58.200 0.243 0.000 1.062 431 S CB 1.133 64.419 63.200 0.144 0.000 1.009 431 S HN 0.786 nan 8.310 nan 0.000 0.502 432 S N 4.241 120.235 115.700 0.489 0.000 2.419 432 S HA -0.129 4.342 4.470 0.002 0.000 0.235 432 S C 1.978 176.801 174.600 0.371 0.000 1.019 432 S CA 1.061 59.576 58.200 0.524 0.000 0.982 432 S CB -0.890 62.586 63.200 0.459 0.000 0.789 432 S HN 0.982 nan 8.310 nan 0.000 0.490 433 A N 1.864 124.849 122.820 0.275 0.000 2.076 433 A HA -0.093 4.228 4.320 0.002 0.000 0.220 433 A C 1.640 179.362 177.584 0.230 0.000 1.160 433 A CA 1.561 53.724 52.037 0.210 0.000 0.653 433 A CB -0.411 18.677 19.000 0.147 0.000 0.801 433 A HN 0.572 nan 8.150 nan 0.000 0.455 434 D N -1.205 119.381 120.400 0.311 0.000 2.395 434 D HA 0.120 4.761 4.640 0.002 0.000 0.213 434 D C 0.350 176.911 176.300 0.434 0.000 1.110 434 D CA 0.126 54.327 54.000 0.336 0.000 0.835 434 D CB 0.283 41.283 40.800 0.333 0.000 0.965 434 D HN 0.433 nan 8.370 nan 0.000 0.505 435 K N 0.971 121.598 120.400 0.378 0.000 2.118 435 K HA 0.340 4.661 4.320 0.002 0.000 0.267 435 K C -0.978 175.825 176.600 0.339 0.000 0.991 435 K CA -0.522 55.832 56.287 0.112 0.000 0.916 435 K CB 0.964 33.443 32.500 -0.035 0.000 1.041 435 K HN -0.060 nan 8.250 nan 0.000 0.455 436 Y N -0.874 119.477 120.300 0.086 0.000 2.638 436 Y HA 0.326 4.877 4.550 0.002 0.000 0.335 436 Y C -1.348 174.671 175.900 0.199 0.000 1.155 436 Y CA -1.398 56.773 58.100 0.118 0.000 1.046 436 Y CB 1.159 39.628 38.460 0.014 0.000 1.303 436 Y HN 0.400 nan 8.280 nan 0.000 0.460 437 D N 1.534 121.974 120.400 0.066 0.000 2.380 437 D HA 0.149 4.790 4.640 0.002 0.000 0.230 437 D C 0.636 176.928 176.300 -0.013 0.000 1.154 437 D CA 0.299 54.353 54.000 0.091 0.000 0.859 437 D CB 1.390 42.230 40.800 0.068 0.000 1.045 437 D HN 0.706 nan 8.370 nan 0.000 0.495 438 S N 2.145 117.720 115.700 -0.209 0.000 2.558 438 S HA 0.159 4.630 4.470 0.002 0.000 0.217 438 S C 1.667 176.290 174.600 0.038 0.000 0.975 438 S CA 0.457 58.594 58.200 -0.104 0.000 0.912 438 S CB -0.008 63.020 63.200 -0.287 0.000 0.776 438 S HN 0.682 nan 8.310 nan 0.000 0.526 439 G N 0.851 109.703 108.800 0.087 0.000 2.166 439 G HA2 -0.406 3.555 3.960 0.002 0.000 0.260 439 G HA3 -0.406 3.555 3.960 0.002 0.000 0.260 439 G C 1.050 176.066 174.900 0.193 0.000 0.986 439 G CA 0.666 45.876 45.100 0.182 0.000 0.683 439 G HN 1.357 nan 8.290 nan 0.000 0.527 440 C N -2.161 117.147 119.300 0.013 0.000 2.512 440 C HA 0.620 5.081 4.460 0.002 0.000 0.276 440 C C 2.334 176.934 174.990 -0.650 0.000 1.368 440 C CA 1.196 60.166 59.018 -0.079 0.000 1.755 440 C CB -0.347 27.416 27.740 0.038 0.000 2.008 440 C HN 2.254 nan 8.230 nan 0.000 0.511 441 G N -2.240 105.902 108.800 -1.097 0.000 2.227 441 G HA2 -0.070 3.891 3.960 0.002 0.000 0.168 441 G HA3 -0.070 3.891 3.960 0.002 0.000 0.168 441 G C -0.291 173.641 174.900 -1.613 0.000 1.006 441 G CA 0.046 43.739 45.100 -2.345 0.000 0.684 441 G HN 0.537 nan 8.290 nan 0.000 0.489 442 W N -0.258 120.788 121.300 -0.423 0.000 3.033 442 W HA 0.480 5.140 4.660 0.000 0.000 0.336 442 W C -2.466 173.878 176.519 -0.292 0.000 1.173 442 W CA -2.435 54.741 57.345 -0.282 0.000 1.185 442 W CB 0.969 30.314 29.460 -0.191 0.000 1.425 442 W HN -0.130 nan 8.180 nan 0.000 0.536 443 P HA -0.089 nan 4.420 nan 0.000 0.259 443 P C -0.326 176.726 177.300 -0.414 0.000 1.163 443 P CA 1.222 64.117 63.100 -0.342 0.000 0.760 443 P CB 0.403 31.950 31.700 -0.255 0.000 0.762 444 S N 2.951 118.226 115.700 -0.708 0.000 2.532 444 S HA 0.693 5.164 4.470 0.002 0.000 0.299 444 S C -0.812 173.296 174.600 -0.820 0.000 1.105 444 S CA -0.301 57.532 58.200 -0.611 0.000 1.018 444 S CB 0.486 63.291 63.200 -0.657 0.000 1.021 444 S HN 0.171 nan 8.310 nan 0.000 0.483 445 F N 0.580 120.499 119.950 -0.052 0.000 2.565 445 F HA 0.336 4.864 4.527 0.001 0.000 0.313 445 F C 1.725 177.774 175.800 0.416 0.000 1.091 445 F CA -1.002 57.074 58.000 0.126 0.000 0.915 445 F CB 1.632 40.520 39.000 -0.188 0.000 1.208 445 F HN 0.624 nan 8.300 nan 0.000 0.453 446 T N -0.894 114.003 114.554 0.572 0.000 2.821 446 T HA 0.010 4.361 4.350 0.002 0.000 0.267 446 T C 0.483 175.447 174.700 0.440 0.000 1.046 446 T CA 0.917 63.272 62.100 0.424 0.000 1.139 446 T CB -0.184 68.814 68.868 0.217 0.000 0.871 446 T HN 0.699 nan 8.240 nan 0.000 0.454 447 R N 0.133 120.803 120.500 0.283 0.000 2.710 447 R HA 0.607 4.948 4.340 0.002 0.000 0.270 447 R C -3.463 172.744 176.300 -0.155 0.000 1.021 447 R CA -2.326 53.789 56.100 0.025 0.000 0.889 447 R CB 0.524 30.869 30.300 0.075 0.000 1.243 447 R HN -0.052 nan 8.270 nan 0.000 0.464 448 P HA 0.111 nan 4.420 nan 0.000 0.274 448 P C 0.392 177.468 177.300 -0.374 0.000 1.246 448 P CA -0.524 62.192 63.100 -0.640 0.000 0.795 448 P CB 1.012 32.304 31.700 -0.680 0.000 1.006 449 I N 0.088 120.398 120.570 -0.433 0.000 2.394 449 I HA -0.177 3.994 4.170 0.002 0.000 0.251 449 I C 0.192 176.202 176.117 -0.179 0.000 1.136 449 I CA 1.539 62.702 61.300 -0.228 0.000 1.425 449 I CB -0.013 37.851 38.000 -0.227 0.000 1.079 449 I HN 0.485 nan 8.210 nan 0.000 0.425 450 D N -1.848 118.418 120.400 -0.222 0.000 2.602 450 D HA 0.418 5.059 4.640 0.002 0.000 0.236 450 D C 0.462 176.654 176.300 -0.179 0.000 1.209 450 D CA -0.143 53.760 54.000 -0.162 0.000 0.831 450 D CB 1.331 42.048 40.800 -0.138 0.000 1.478 450 D HN -0.088 nan 8.370 nan 0.000 0.438 451 A N 0.561 123.301 122.820 -0.132 0.000 1.940 451 A HA -0.161 4.160 4.320 0.002 0.000 0.219 451 A C 1.704 179.201 177.584 -0.146 0.000 1.176 451 A CA 1.103 53.071 52.037 -0.116 0.000 0.631 451 A CB -0.483 18.469 19.000 -0.080 0.000 0.814 451 A HN 0.408 nan 8.150 nan 0.000 0.446 452 K N 0.299 120.587 120.400 -0.186 0.000 2.444 452 K HA 0.163 4.484 4.320 0.002 0.000 0.193 452 K C 1.826 178.254 176.600 -0.286 0.000 1.024 452 K CA 0.642 56.767 56.287 -0.269 0.000 1.077 452 K CB -0.082 32.212 32.500 -0.344 0.000 0.833 452 K HN 0.453 nan 8.250 nan 0.000 0.517 453 S N 0.833 116.395 115.700 -0.230 0.000 2.383 453 S HA -0.091 4.380 4.470 0.002 0.000 0.229 453 S C 1.238 175.748 174.600 -0.151 0.000 1.030 453 S CA 1.020 59.089 58.200 -0.220 0.000 1.002 453 S CB -0.148 62.843 63.200 -0.349 0.000 0.829 453 S HN 0.270 nan 8.310 nan 0.000 0.467 454 V N -0.741 119.087 119.914 -0.143 0.000 3.001 454 V HA 0.887 5.008 4.120 0.002 0.000 0.314 454 V C -0.431 175.669 176.094 0.010 0.000 1.099 454 V CA -0.757 61.505 62.300 -0.064 0.000 0.989 454 V CB 1.879 33.644 31.823 -0.097 0.000 1.040 454 V HN 0.227 nan 8.190 nan 0.000 0.434 455 T N -0.346 114.242 114.554 0.057 0.000 2.916 455 T HA 0.757 5.108 4.350 0.002 0.000 0.292 455 T C -0.754 173.906 174.700 -0.067 0.000 1.055 455 T CA -0.662 61.446 62.100 0.014 0.000 1.009 455 T CB 2.178 71.117 68.868 0.119 0.000 1.118 455 T HN 0.908 nan 8.240 nan 0.000 0.497 456 E N 0.396 120.408 120.200 -0.313 0.000 2.212 456 E HA 0.528 4.879 4.350 0.002 0.000 0.268 456 E C -1.384 174.832 176.600 -0.640 0.000 0.902 456 E CA -0.901 55.320 56.400 -0.297 0.000 0.779 456 E CB 1.592 31.184 29.700 -0.180 0.000 1.172 456 E HN 0.742 nan 8.360 nan 0.000 0.409 457 H N 0.274 119.301 119.070 -0.071 0.000 2.947 457 H HA 0.202 4.759 4.556 0.002 0.000 0.354 457 H C -1.325 173.951 175.328 -0.087 0.000 1.085 457 H CA -0.833 55.182 56.048 -0.055 0.000 1.253 457 H CB 1.267 31.006 29.762 -0.039 0.000 1.757 457 H HN 0.290 nan 8.280 nan 0.000 0.523 458 D N 1.741 122.146 120.400 0.008 0.000 2.382 458 D HA 0.201 4.842 4.640 0.002 0.000 0.245 458 D C -0.084 176.138 176.300 -0.131 0.000 1.120 458 D CA 0.505 54.423 54.000 -0.136 0.000 0.890 458 D CB 1.163 41.899 40.800 -0.106 0.000 1.201 458 D HN 0.461 nan 8.370 nan 0.000 0.433 459 D N 0.178 120.374 120.400 -0.340 0.000 2.610 459 D HA 0.528 5.169 4.640 0.002 0.000 0.271 459 D C -1.399 174.586 176.300 -0.525 0.000 1.174 459 D CA -0.478 53.407 54.000 -0.192 0.000 0.949 459 D CB 1.330 42.126 40.800 -0.007 0.000 1.430 459 D HN 0.131 nan 8.370 nan 0.000 0.467 460 F N -0.120 119.834 119.950 0.008 0.000 2.591 460 F HA 0.476 5.004 4.527 0.001 0.000 0.309 460 F C -0.027 175.753 175.800 -0.032 0.000 1.098 460 F CA -0.611 57.390 58.000 0.002 0.000 0.937 460 F CB 2.489 41.494 39.000 0.008 0.000 1.250 460 F HN -0.052 nan 8.300 nan 0.000 0.447 461 S N 1.367 117.149 115.700 0.136 0.000 2.647 461 S HA 0.444 4.915 4.470 0.002 0.000 0.300 461 S C -1.258 173.384 174.600 0.069 0.000 1.129 461 S CA -0.736 57.444 58.200 -0.033 0.000 1.029 461 S CB 0.391 63.555 63.200 -0.061 0.000 1.007 461 S HN 0.623 nan 8.310 nan 0.000 0.484 462 Y N 1.460 121.812 120.300 0.088 0.000 3.305 462 Y HA -0.311 4.240 4.550 0.002 0.000 0.212 462 Y C 0.573 176.528 175.900 0.092 0.000 1.248 462 Y CA 0.499 58.642 58.100 0.071 0.000 1.359 462 Y CB -2.488 36.006 38.460 0.057 0.000 1.407 462 Y HN 0.842 nan 8.280 nan 0.000 0.572 466 R N 0.609 120.905 120.500 -0.340 0.000 2.808 466 R HA 0.612 4.953 4.340 0.002 0.000 0.272 466 R C -1.385 174.780 176.300 -0.224 0.000 0.995 466 R CA -0.944 55.030 56.100 -0.211 0.000 0.917 466 R CB 2.219 32.434 30.300 -0.142 0.000 1.217 466 R HN 0.348 nan 8.270 nan 0.000 0.471 467 T N 1.176 115.593 114.554 -0.228 0.000 2.788 467 T HA 0.167 4.518 4.350 0.002 0.000 0.296 467 T C -0.738 173.855 174.700 -0.178 0.000 1.009 467 T CA -0.587 61.389 62.100 -0.207 0.000 0.949 467 T CB 1.129 69.844 68.868 -0.255 0.000 0.946 467 T HN 0.513 nan 8.240 nan 0.000 0.453 468 E N 2.844 122.962 120.200 -0.137 0.000 2.343 468 E HA 0.387 4.738 4.350 0.002 0.000 0.269 468 E C -0.988 175.502 176.600 -0.183 0.000 1.047 468 E CA -0.429 55.771 56.400 -0.333 0.000 0.874 468 E CB 0.892 30.504 29.700 -0.146 0.000 1.033 468 E HN 0.284 nan 8.360 nan 0.000 0.409 469 V N 5.018 124.783 119.914 -0.248 0.000 2.495 469 V HA 0.485 4.606 4.120 0.002 0.000 0.298 469 V C -0.167 175.883 176.094 -0.073 0.000 1.031 469 V CA -0.603 61.657 62.300 -0.068 0.000 0.871 469 V CB 1.689 33.529 31.823 0.028 0.000 0.988 469 V HN 0.682 nan 8.190 nan 0.000 0.432 470 R N 1.907 122.431 120.500 0.040 0.000 2.837 470 R HA 0.618 4.959 4.340 0.002 0.000 0.271 470 R C -0.325 175.985 176.300 0.016 0.000 0.993 470 R CA -0.655 55.452 56.100 0.010 0.000 0.931 470 R CB 2.229 32.548 30.300 0.032 0.000 1.206 470 R HN 0.812 nan 8.270 nan 0.000 0.474 471 S N 0.277 115.963 115.700 -0.023 0.000 2.576 471 S HA -0.006 4.465 4.470 0.002 0.000 0.276 471 S C 0.927 175.525 174.600 -0.003 0.000 1.339 471 S CA -0.496 57.681 58.200 -0.039 0.000 1.039 471 S CB 0.915 64.071 63.200 -0.074 0.000 0.902 471 S HN 0.750 nan 8.310 nan 0.000 0.516 472 H N 2.414 121.432 119.070 -0.086 0.000 2.299 472 H HA -0.083 4.474 4.556 0.002 0.000 0.302 472 H C 2.097 177.398 175.328 -0.045 0.000 1.078 472 H CA 1.883 57.897 56.048 -0.056 0.000 1.323 472 H CB -0.457 29.261 29.762 -0.073 0.000 1.381 472 H HN 0.818 nan 8.280 nan 0.000 0.498 473 A N 0.696 123.433 122.820 -0.139 0.000 1.855 473 A HA 0.119 4.440 4.320 0.002 0.000 0.213 473 A C 2.387 179.920 177.584 -0.086 0.000 1.195 473 A CA 1.384 53.317 52.037 -0.173 0.000 0.610 473 A CB -0.715 18.103 19.000 -0.304 0.000 0.837 473 A HN 0.507 nan 8.150 nan 0.000 0.444 474 A N -1.705 121.036 122.820 -0.132 0.000 2.267 474 A HA 0.346 4.667 4.320 0.002 0.000 0.213 474 A C 0.704 178.286 177.584 -0.003 0.000 1.192 474 A CA 1.090 53.141 52.037 0.023 0.000 0.851 474 A CB -0.246 18.748 19.000 -0.011 0.000 0.881 474 A HN 0.565 nan 8.150 nan 0.000 0.494 475 D N -0.293 120.077 120.400 -0.050 0.000 2.723 475 D HA -0.132 4.509 4.640 0.002 0.000 0.236 475 D C -0.391 175.880 176.300 -0.049 0.000 1.138 475 D CA 0.916 54.884 54.000 -0.054 0.000 0.676 475 D CB -1.707 39.055 40.800 -0.063 0.000 1.069 475 D HN 0.292 nan 8.370 nan 0.000 0.430 476 S N 0.208 115.883 115.700 -0.041 0.000 2.548 476 S HA 0.150 4.621 4.470 0.002 0.000 0.277 476 S C 0.040 174.627 174.600 -0.021 0.000 1.315 476 S CA -0.547 57.633 58.200 -0.033 0.000 1.050 476 S CB 0.915 64.097 63.200 -0.030 0.000 0.918 476 S HN 0.468 nan 8.310 nan 0.000 0.497 477 H N 2.783 121.795 119.070 -0.096 0.000 3.004 477 H HA 0.168 4.725 4.556 0.001 0.000 0.316 477 H C 0.505 175.789 175.328 -0.074 0.000 1.014 477 H CA 0.316 56.302 56.048 -0.104 0.000 1.454 477 H CB 0.140 29.832 29.762 -0.116 0.000 1.472 477 H HN 0.555 nan 8.280 nan 0.000 0.571 478 L N 3.677 124.564 121.223 -0.561 0.000 2.435 478 L HA 0.419 4.760 4.340 0.002 0.000 0.195 478 L C 1.432 177.970 176.870 -0.553 0.000 1.072 478 L CA 0.590 55.209 54.840 -0.368 0.000 0.833 478 L CB -0.039 41.960 42.059 -0.101 0.000 1.081 478 L HN 0.835 nan 8.230 nan 0.000 0.485 479 G N -2.135 106.226 108.800 -0.732 0.000 2.539 479 G HA2 0.275 4.236 3.960 0.002 0.000 0.138 479 G HA3 0.275 4.236 3.960 0.002 0.000 0.138 479 G C -1.731 172.801 174.900 -0.615 0.000 1.148 479 G CA -0.567 44.229 45.100 -0.507 0.000 1.057 479 G HN 0.148 nan 8.290 nan 0.000 0.511 480 H N -2.194 116.751 119.070 -0.208 0.000 2.985 480 H HA 0.747 5.304 4.556 0.001 0.000 0.360 480 H C -1.133 173.901 175.328 -0.490 0.000 1.221 480 H CA -0.402 55.429 56.048 -0.362 0.000 1.121 480 H CB 2.477 31.979 29.762 -0.434 0.000 1.854 480 H HN 0.546 nan 8.280 nan 0.000 0.551 481 V N 2.587 122.086 119.914 -0.691 0.000 2.735 481 V HA 0.608 4.729 4.120 0.002 0.000 0.310 481 V C -1.605 173.934 176.094 -0.926 0.000 1.061 481 V CA -0.519 61.337 62.300 -0.741 0.000 0.913 481 V CB 0.954 32.243 31.823 -0.889 0.000 1.005 481 V HN 0.606 nan 8.190 nan 0.000 0.428 482 F N 6.426 126.269 119.950 -0.179 0.000 2.563 482 F HA 0.620 5.148 4.527 0.001 0.000 0.316 482 F C -1.648 174.108 175.800 -0.073 0.000 1.076 482 F CA -1.939 56.007 58.000 -0.090 0.000 0.921 482 F CB 2.248 41.224 39.000 -0.039 0.000 1.209 482 F HN 0.356 nan 8.300 nan 0.000 0.462 483 P HA 0.002 nan 4.420 nan 0.000 0.253 483 P C -0.221 177.130 177.300 0.085 0.000 1.260 483 P CA 0.615 63.754 63.100 0.065 0.000 0.800 483 P CB 0.013 31.738 31.700 0.042 0.000 1.162 484 D N -0.792 119.681 120.400 0.123 0.000 2.892 484 D HA 0.235 4.876 4.640 0.002 0.000 0.291 484 D C 0.731 177.095 176.300 0.106 0.000 1.341 484 D CA -0.759 53.296 54.000 0.092 0.000 0.844 484 D CB -0.237 40.607 40.800 0.073 0.000 1.093 484 D HN -0.085 nan 8.370 nan 0.000 0.480 485 G N 0.640 109.514 108.800 0.123 0.000 2.543 485 G HA2 0.482 4.443 3.960 0.002 0.000 0.290 485 G HA3 0.482 4.443 3.960 0.002 0.000 0.290 485 G C -2.547 172.383 174.900 0.050 0.000 1.310 485 G CA -1.465 43.718 45.100 0.139 0.000 1.025 485 G HN 0.034 nan 8.290 nan 0.000 0.502 486 P HA 0.175 nan 4.420 nan 0.000 0.271 486 P C 0.627 177.905 177.300 -0.036 0.000 1.233 486 P CA -0.398 62.655 63.100 -0.078 0.000 0.764 486 P CB 1.082 32.652 31.700 -0.216 0.000 0.825 487 R N 3.026 123.516 120.500 -0.016 0.000 2.105 487 R HA -0.128 4.213 4.340 0.002 0.000 0.239 487 R C 1.151 177.447 176.300 -0.006 0.000 1.135 487 R CA 1.704 57.803 56.100 -0.002 0.000 0.967 487 R CB -1.103 29.198 30.300 0.002 0.000 0.861 487 R HN 0.601 nan 8.270 nan 0.000 0.442 488 D N 0.323 120.711 120.400 -0.020 0.000 2.363 488 D HA -0.083 4.558 4.640 0.002 0.000 0.226 488 D C 0.583 176.874 176.300 -0.016 0.000 1.020 488 D CA 0.572 54.562 54.000 -0.017 0.000 0.892 488 D CB 0.082 40.870 40.800 -0.021 0.000 0.900 488 D HN 0.035 nan 8.370 nan 0.000 0.531 489 K N -0.581 119.806 120.400 -0.021 0.000 2.438 489 K HA 0.378 4.698 4.320 0.002 0.000 0.205 489 K C 1.146 177.766 176.600 0.033 0.000 1.033 489 K CA 0.305 56.589 56.287 -0.006 0.000 1.089 489 K CB 1.419 33.892 32.500 -0.045 0.000 0.857 489 K HN 0.255 nan 8.250 nan 0.000 0.522 490 G N 0.322 109.142 108.800 0.033 0.000 2.192 490 G HA2 -0.193 3.768 3.960 0.002 0.000 0.193 490 G HA3 -0.193 3.768 3.960 0.002 0.000 0.193 490 G C 0.722 175.658 174.900 0.060 0.000 0.999 490 G CA 0.110 45.243 45.100 0.055 0.000 0.659 490 G HN 0.450 nan 8.290 nan 0.000 0.503 491 G N -0.894 107.936 108.800 0.049 0.000 2.179 491 G HA2 -0.197 3.764 3.960 0.002 0.000 0.260 491 G HA3 -0.197 3.764 3.960 0.002 0.000 0.260 491 G C 0.322 175.266 174.900 0.074 0.000 0.977 491 G CA 0.852 45.982 45.100 0.050 0.000 0.641 491 G HN 1.384 nan 8.290 nan 0.000 0.533 492 L N -0.643 120.646 121.223 0.110 0.000 2.330 492 L HA 0.774 5.115 4.340 0.002 0.000 0.271 492 L C 0.502 177.503 176.870 0.219 0.000 1.013 492 L CA -1.154 53.756 54.840 0.116 0.000 0.816 492 L CB 2.098 44.210 42.059 0.089 0.000 1.287 492 L HN 0.155 nan 8.230 nan 0.000 0.435 493 R N 1.484 122.100 120.500 0.194 0.000 2.435 493 R HA 0.379 4.720 4.340 0.002 0.000 0.308 493 R C -1.773 174.662 176.300 0.226 0.000 0.975 493 R CA -0.521 55.779 56.100 0.334 0.000 0.867 493 R CB 0.950 31.455 30.300 0.342 0.000 1.171 493 R HN 0.459 nan 8.270 nan 0.000 0.470 494 Y N 3.102 123.547 120.300 0.241 0.000 2.383 494 Y HA 0.259 4.810 4.550 0.002 0.000 0.344 494 Y C 0.200 176.160 175.900 0.099 0.000 0.986 494 Y CA -0.451 57.744 58.100 0.159 0.000 1.175 494 Y CB 1.338 39.892 38.460 0.156 0.000 1.152 494 Y HN 0.445 nan 8.280 nan 0.000 0.511 495 C N 7.079 126.519 119.300 0.232 0.000 2.258 495 C HA 0.586 5.047 4.460 0.002 0.000 0.321 495 C C -0.684 174.315 174.990 0.015 0.000 1.168 495 C CA -0.756 58.352 59.018 0.151 0.000 1.531 495 C CB -1.754 26.143 27.740 0.262 0.000 2.095 495 C HN 0.578 nan 8.230 nan 0.000 0.449 496 I N 5.710 126.274 120.570 -0.010 0.000 2.433 496 I HA 0.315 4.486 4.170 0.002 0.000 0.292 496 I C 0.017 176.112 176.117 -0.037 0.000 1.001 496 I CA -0.402 60.853 61.300 -0.075 0.000 1.119 496 I CB 1.262 39.184 38.000 -0.130 0.000 1.289 496 I HN 0.590 nan 8.210 nan 0.000 0.438 497 N N 4.484 123.130 118.700 -0.090 0.000 2.411 497 N HA -0.017 4.724 4.740 0.002 0.000 0.265 497 N C 1.329 176.801 175.510 -0.063 0.000 1.266 497 N CA 0.294 53.341 53.050 -0.004 0.000 0.889 497 N CB 1.270 39.747 38.487 -0.017 0.000 1.069 497 N HN 0.903 nan 8.380 nan 0.000 0.476 498 G N 1.988 110.668 108.800 -0.200 0.000 2.462 498 G HA2 -0.241 3.720 3.960 0.002 0.000 0.220 498 G HA3 -0.241 3.720 3.960 0.002 0.000 0.220 498 G C 1.415 175.940 174.900 -0.625 0.000 1.121 498 G CA 0.883 45.590 45.100 -0.656 0.000 0.758 498 G HN 0.650 nan 8.290 nan 0.000 0.559 499 A N 1.141 123.782 122.820 -0.298 0.000 2.019 499 A HA 0.030 4.351 4.320 0.002 0.000 0.219 499 A C 2.599 180.202 177.584 0.031 0.000 1.164 499 A CA 2.141 54.168 52.037 -0.017 0.000 0.644 499 A CB -0.464 18.573 19.000 0.061 0.000 0.805 499 A HN 0.734 nan 8.150 nan 0.000 0.449 500 S N -1.238 114.470 115.700 0.014 0.000 2.562 500 S HA 0.358 4.828 4.470 0.002 0.000 0.221 500 S C 0.403 175.061 174.600 0.098 0.000 0.975 500 S CA -0.190 58.035 58.200 0.042 0.000 0.918 500 S CB -0.458 62.740 63.200 -0.003 0.000 0.772 500 S HN 0.343 nan 8.310 nan 0.000 0.531 501 L N 0.768 122.094 121.223 0.171 0.000 2.323 501 L HA 0.621 4.962 4.340 0.002 0.000 0.265 501 L C -0.383 176.744 176.870 0.429 0.000 1.012 501 L CA -0.881 54.139 54.840 0.300 0.000 0.820 501 L CB 2.026 44.334 42.059 0.414 0.000 1.334 501 L HN -0.003 nan 8.230 nan 0.000 0.427 502 K N 1.427 122.026 120.400 0.331 0.000 2.397 502 K HA 0.394 4.715 4.320 0.002 0.000 0.253 502 K C -1.553 175.123 176.600 0.127 0.000 0.932 502 K CA -0.594 55.896 56.287 0.339 0.000 0.795 502 K CB 1.797 34.413 32.500 0.193 0.000 1.159 502 K HN 0.382 nan 8.250 nan 0.000 0.424 503 F N 6.281 126.135 119.950 -0.159 0.000 2.445 503 F HA 0.328 4.856 4.527 0.002 0.000 0.359 503 F C -0.386 175.225 175.800 -0.315 0.000 1.101 503 F CA -0.800 56.837 58.000 -0.605 0.000 1.177 503 F CB 0.487 38.965 39.000 -0.871 0.000 1.110 503 F HN 0.292 nan 8.300 nan 0.000 0.522 504 I N 8.595 128.560 120.570 -1.007 0.000 2.328 504 I HA 0.280 4.451 4.170 0.002 0.000 0.287 504 I C -2.397 173.007 176.117 -1.189 0.000 1.012 504 I CA -2.632 58.190 61.300 -0.797 0.000 1.195 504 I CB 0.728 38.432 38.000 -0.493 0.000 1.350 504 I HN 0.368 nan 8.210 nan 0.000 0.464 505 P HA 0.049 nan 4.420 nan 0.000 0.269 505 P C 1.049 178.152 177.300 -0.328 0.000 1.209 505 P CA -0.405 62.328 63.100 -0.612 0.000 0.776 505 P CB 1.016 32.635 31.700 -0.135 0.000 0.876 506 L N 3.473 124.584 121.223 -0.186 0.000 1.997 506 L HA -0.251 4.090 4.340 0.002 0.000 0.216 506 L C 1.946 178.782 176.870 -0.057 0.000 1.074 506 L CA 2.094 56.880 54.840 -0.090 0.000 0.763 506 L CB -1.317 40.734 42.059 -0.014 0.000 0.890 506 L HN 0.488 nan 8.230 nan 0.000 0.434 507 E N -0.322 119.859 120.200 -0.032 0.000 2.463 507 E HA -0.173 4.178 4.350 0.002 0.000 0.201 507 E C 0.545 177.132 176.600 -0.021 0.000 1.045 507 E CA 0.536 56.928 56.400 -0.013 0.000 0.872 507 E CB -0.283 29.421 29.700 0.006 0.000 0.797 507 E HN 0.712 nan 8.360 nan 0.000 0.538 511 A N 1.533 124.344 122.820 -0.016 0.000 1.978 511 A HA 0.078 4.399 4.320 0.002 0.000 0.220 511 A C 2.061 179.621 177.584 -0.040 0.000 1.170 511 A CA 2.504 54.527 52.037 -0.023 0.000 0.636 511 A CB -0.435 18.558 19.000 -0.011 0.000 0.810 511 A HN 0.277 nan 8.150 nan 0.000 0.448 512 A N -2.184 120.620 122.820 -0.027 0.000 2.238 512 A HA 0.415 4.736 4.320 0.002 0.000 0.208 512 A C 1.759 179.157 177.584 -0.311 0.000 1.177 512 A CA 1.220 53.220 52.037 -0.061 0.000 0.804 512 A CB -0.749 18.323 19.000 0.119 0.000 0.823 512 A HN 1.868 nan 8.150 nan 0.000 0.482 513 G N -2.481 106.158 108.800 -0.269 0.000 2.176 513 G HA2 -0.280 3.681 3.960 0.002 0.000 0.232 513 G HA3 -0.280 3.681 3.960 0.002 0.000 0.232 513 G C 0.268 174.915 174.900 -0.421 0.000 0.986 513 G CA 0.392 45.277 45.100 -0.359 0.000 0.643 513 G HN 0.501 nan 8.290 nan 0.000 0.522 514 Y N 1.142 121.408 120.300 -0.055 0.000 2.571 514 Y HA 0.406 4.957 4.550 0.002 0.000 0.275 514 Y C 2.413 178.279 175.900 -0.056 0.000 1.179 514 Y CA 0.165 58.227 58.100 -0.063 0.000 1.242 514 Y CB 0.015 38.424 38.460 -0.086 0.000 1.126 514 Y HN 0.206 nan 8.280 nan 0.000 0.524 515 G N 0.762 109.589 108.800 0.045 0.000 2.503 515 G HA2 -0.352 3.609 3.960 0.002 0.000 0.221 515 G HA3 -0.352 3.609 3.960 0.002 0.000 0.221 515 G C 1.854 176.768 174.900 0.023 0.000 1.131 515 G CA 1.084 46.198 45.100 0.024 0.000 0.756 515 G HN 0.477 nan 8.290 nan 0.000 0.572 516 A N -0.347 122.486 122.820 0.021 0.000 2.216 516 A HA 0.336 4.657 4.320 0.002 0.000 0.214 516 A C 2.087 179.682 177.584 0.017 0.000 1.160 516 A CA 0.725 52.770 52.037 0.013 0.000 0.725 516 A CB -0.141 18.861 19.000 0.005 0.000 0.784 516 A HN 0.395 nan 8.150 nan 0.000 0.472 517 L N -1.758 119.485 121.223 0.033 0.000 2.693 517 L HA 0.108 4.449 4.340 0.002 0.000 0.235 517 L C 1.830 178.703 176.870 0.004 0.000 1.127 517 L CA -0.011 54.838 54.840 0.016 0.000 0.914 517 L CB 0.042 42.111 42.059 0.017 0.000 1.193 517 L HN 0.236 nan 8.230 nan 0.000 0.502 518 K N 0.596 121.002 120.400 0.011 0.000 2.127 518 K HA -0.220 4.101 4.320 0.002 0.000 0.208 518 K C 2.263 178.869 176.600 0.009 0.000 1.047 518 K CA 1.871 58.161 56.287 0.004 0.000 0.927 518 K CB -0.274 32.229 32.500 0.006 0.000 0.716 518 K HN 0.366 nan 8.250 nan 0.000 0.450 519 S N 1.217 116.922 115.700 0.009 0.000 2.440 519 S HA -0.122 4.349 4.470 0.002 0.000 0.238 519 S C 1.565 176.174 174.600 0.016 0.000 1.010 519 S CA 1.017 59.224 58.200 0.012 0.000 0.972 519 S CB -0.101 63.104 63.200 0.008 0.000 0.774 519 S HN 0.202 nan 8.310 nan 0.000 0.501 520 K N 0.596 121.004 120.400 0.014 0.000 2.459 520 K HA 0.190 4.511 4.320 0.002 0.000 0.193 520 K C 1.671 178.298 176.600 0.045 0.000 1.030 520 K CA 0.528 56.828 56.287 0.021 0.000 1.026 520 K CB -0.058 32.444 32.500 0.005 0.000 0.809 520 K HN 0.367 nan 8.250 nan 0.000 0.504 521 V N 0.808 120.748 119.914 0.043 0.000 2.649 521 V HA -0.067 4.054 4.120 0.002 0.000 0.248 521 V C 0.917 177.060 176.094 0.082 0.000 1.054 521 V CA 1.298 63.639 62.300 0.068 0.000 1.073 521 V CB -0.049 31.801 31.823 0.044 0.000 0.699 521 V HN 0.165 nan 8.190 nan 0.000 0.463 522 K N 0.000 120.436 120.400 0.061 0.000 2.780 522 K HA 0.000 4.321 4.320 0.002 0.000 0.191 522 K CA 0.000 56.322 56.287 0.059 0.000 0.838 522 K CB 0.000 32.531 32.500 0.052 0.000 1.064 522 K HN 0.000 nan 8.250 nan 0.000 0.543