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 2pzg_1_B DATA FIRST_RESID 387 DATA SEQUENCE LTTTEVVMEN VTAFWEEGXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE GTPVLKDINF KIERGQLLAV AGSTGAGKTS LLMMIMGELE PSEGKIKHSG DATA SEQUENCE RISFCSQFSW IMPGTIKENI IFGVSYDEYR YRSVIKACQL EEDISKFAEK DATA SEQUENCE DNIVLGXXXI TLSGGQRARI SLARAVYKDA DLYLLDSPFG YLDVLTEKEI DATA SEQUENCE FESCVCKLMA NKTRILVTSK MEHLKKADKI LILHEGSSYF YGTFSELQNL 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 387 L HA 0.000 nan 4.340 nan 0.000 0.249 387 L C 0.000 176.886 176.870 0.027 0.000 1.165 387 L CA 0.000 54.854 54.840 0.024 0.000 0.813 387 L CB 0.000 42.070 42.059 0.018 0.000 0.961 388 T N -2.610 111.963 114.554 0.032 0.000 3.129 388 T HA 0.185 4.535 4.350 0.000 0.000 0.251 388 T C 0.655 175.387 174.700 0.053 0.000 1.117 388 T CA 0.861 62.984 62.100 0.039 0.000 1.034 388 T CB 0.007 68.897 68.868 0.038 0.000 0.968 388 T HN 0.269 nan 8.240 nan 0.000 0.526 389 T N -0.094 114.491 114.554 0.051 0.000 2.802 389 T HA 0.537 4.887 4.350 0.000 0.000 0.311 389 T C -1.799 172.938 174.700 0.061 0.000 1.405 389 T CA -0.405 61.733 62.100 0.064 0.000 1.016 389 T CB 2.065 70.972 68.868 0.065 0.000 1.352 389 T HN 0.151 nan 8.240 nan 0.000 0.498 390 T N 1.155 115.753 114.554 0.075 0.000 2.903 390 T HA 0.602 4.952 4.350 0.000 0.000 0.299 390 T C -1.159 173.596 174.700 0.092 0.000 1.093 390 T CA -0.645 61.503 62.100 0.080 0.000 1.002 390 T CB 1.464 70.390 68.868 0.098 0.000 1.127 390 T HN 0.811 nan 8.240 nan 0.000 0.488 391 E N 1.685 121.939 120.200 0.089 0.000 2.280 391 E HA 0.672 5.022 4.350 0.000 0.000 0.264 391 E C -1.106 175.572 176.600 0.129 0.000 1.064 391 E CA -0.880 55.582 56.400 0.102 0.000 0.900 391 E CB 1.304 31.053 29.700 0.081 0.000 1.123 391 E HN 0.284 nan 8.360 nan 0.000 0.418 392 V N 1.621 121.626 119.914 0.153 0.000 2.577 392 V HA 0.362 4.482 4.120 0.000 0.000 0.303 392 V C -0.709 175.428 176.094 0.071 0.000 1.042 392 V CA -0.877 61.525 62.300 0.169 0.000 0.872 392 V CB 1.650 33.632 31.823 0.265 0.000 0.998 392 V HN 0.588 nan 8.190 nan 0.000 0.423 393 V N 5.443 125.304 119.914 -0.090 0.000 2.656 393 V HA 0.583 4.703 4.120 0.000 0.000 0.307 393 V C -0.302 175.500 176.094 -0.486 0.000 1.051 393 V CA -0.496 61.631 62.300 -0.289 0.000 0.893 393 V CB 2.089 33.827 31.823 -0.142 0.000 0.999 393 V HN 0.837 nan 8.190 nan 0.000 0.426 394 M N 3.575 122.685 119.600 -0.818 0.000 2.321 394 M HA 0.550 5.030 4.480 0.000 0.000 0.315 394 M C -0.855 175.204 176.300 -0.402 0.000 1.052 394 M CA -0.420 54.519 55.300 -0.602 0.000 0.936 394 M CB 2.374 34.517 32.600 -0.761 0.000 1.639 394 M HN 0.634 nan 8.290 nan 0.000 0.433 395 E N 2.289 122.343 120.200 -0.244 0.000 2.182 395 E HA 0.303 4.653 4.350 0.000 0.000 0.258 395 E C -0.897 175.626 176.600 -0.129 0.000 0.879 395 E CA -0.488 55.811 56.400 -0.167 0.000 0.754 395 E CB 0.832 30.459 29.700 -0.122 0.000 1.162 395 E HN 0.717 nan 8.360 nan 0.000 0.419 396 N N 0.526 119.157 118.700 -0.115 0.000 2.725 396 N HA -0.182 4.558 4.740 0.000 0.000 0.251 396 N C -0.921 174.542 175.510 -0.079 0.000 1.031 396 N CA 0.111 53.112 53.050 -0.081 0.000 0.720 396 N CB -0.812 37.640 38.487 -0.058 0.000 0.930 396 N HN 0.125 nan 8.380 nan 0.000 0.543 397 V N 0.463 120.319 119.914 -0.097 0.000 2.461 397 V HA 0.384 4.504 4.120 0.000 0.000 0.275 397 V C 0.818 176.858 176.094 -0.091 0.000 1.047 397 V CA 0.080 62.324 62.300 -0.092 0.000 0.955 397 V CB 1.698 33.456 31.823 -0.109 0.000 0.988 397 V HN 0.216 nan 8.190 nan 0.000 0.471 398 T N 3.902 118.403 114.554 -0.089 0.000 2.876 398 T HA 0.831 5.181 4.350 0.000 0.000 0.289 398 T C -0.375 174.231 174.700 -0.155 0.000 1.014 398 T CA -0.357 61.660 62.100 -0.137 0.000 0.986 398 T CB 1.875 70.683 68.868 -0.100 0.000 1.021 398 T HN 0.987 nan 8.240 nan 0.000 0.458 399 A N 2.079 124.717 122.820 -0.303 0.000 2.572 399 A HA 0.873 5.194 4.320 0.000 0.000 0.295 399 A C -1.974 175.324 177.584 -0.477 0.000 1.072 399 A CA -0.735 51.141 52.037 -0.269 0.000 0.691 399 A CB 1.185 20.009 19.000 -0.294 0.000 1.291 399 A HN 0.652 nan 8.150 nan 0.000 0.404 400 F N -0.374 119.471 119.950 -0.175 0.000 2.540 400 F HA 0.467 4.994 4.527 0.000 0.000 0.317 400 F C 0.444 176.170 175.800 -0.123 0.000 1.104 400 F CA -0.221 57.718 58.000 -0.101 0.000 0.913 400 F CB 1.897 40.882 39.000 -0.025 0.000 1.170 400 F HN 0.844 nan 8.300 nan 0.000 0.450 401 W N 0.941 122.339 121.300 0.164 0.000 2.453 401 W HA 0.173 4.833 4.660 0.000 0.000 0.289 401 W C 0.988 177.567 176.519 0.101 0.000 1.215 401 W CA 1.111 58.517 57.345 0.102 0.000 1.297 401 W CB 0.215 29.714 29.460 0.064 0.000 1.113 401 W HN 0.585 nan 8.180 nan 0.000 0.551 402 E N 0.769 121.187 120.200 0.362 0.000 2.248 402 E HA 0.504 4.855 4.350 0.000 0.000 0.267 402 E C -0.539 176.145 176.600 0.140 0.000 0.877 402 E CA -0.197 56.331 56.400 0.215 0.000 0.759 402 E CB 0.546 30.348 29.700 0.169 0.000 1.182 402 E HN 0.117 nan 8.360 nan 0.000 0.418 403 E N 0.308 120.537 120.200 0.048 0.000 2.271 403 E HA 0.502 4.852 4.350 0.000 0.000 0.255 403 E C 0.829 177.403 176.600 -0.043 0.000 1.177 403 E CA 0.413 56.779 56.400 -0.057 0.000 0.946 403 E CB -0.325 29.342 29.700 -0.056 0.000 1.009 403 E HN 2.158 nan 8.360 nan 0.000 0.451 438 T N 1.593 116.285 114.554 0.229 0.000 2.903 438 T HA 0.484 4.834 4.350 0.000 0.000 0.314 438 T C -1.864 172.878 174.700 0.070 0.000 1.078 438 T CA -0.642 61.568 62.100 0.182 0.000 1.114 438 T CB 0.595 69.513 68.868 0.083 0.000 0.987 438 T HN 0.390 nan 8.240 nan 0.000 0.548 439 P HA 0.097 nan 4.420 nan 0.000 0.271 439 P C 0.789 177.890 177.300 -0.332 0.000 1.216 439 P CA -0.247 62.368 63.100 -0.807 0.000 0.776 439 P CB 0.930 32.062 31.700 -0.945 0.000 0.881 440 V N 3.537 123.281 119.914 -0.282 0.000 2.719 440 V HA 0.026 4.146 4.120 0.000 0.000 0.252 440 V C 0.676 176.696 176.094 -0.122 0.000 1.065 440 V CA 1.335 63.576 62.300 -0.098 0.000 1.086 440 V CB -0.366 31.463 31.823 0.011 0.000 0.700 440 V HN 0.341 nan 8.190 nan 0.000 0.467 441 L N 0.523 121.618 121.223 -0.214 0.000 2.436 441 L HA 0.480 4.820 4.340 0.000 0.000 0.268 441 L C -0.882 175.875 176.870 -0.189 0.000 0.974 441 L CA -0.365 54.384 54.840 -0.151 0.000 0.826 441 L CB 2.132 44.116 42.059 -0.125 0.000 1.291 441 L HN -0.183 nan 8.230 nan 0.000 0.406 442 K N 1.376 121.706 120.400 -0.118 0.000 2.463 442 K HA 0.271 4.591 4.320 0.000 0.000 0.255 442 K C -0.488 176.077 176.600 -0.058 0.000 0.942 442 K CA -0.512 55.711 56.287 -0.107 0.000 0.814 442 K CB 1.391 33.839 32.500 -0.086 0.000 1.122 442 K HN 0.771 nan 8.250 nan 0.000 0.425 443 D N 2.367 122.731 120.400 -0.060 0.000 2.704 443 D HA -0.176 4.464 4.640 0.000 0.000 0.232 443 D C -0.129 176.143 176.300 -0.047 0.000 1.183 443 D CA 0.625 54.597 54.000 -0.048 0.000 0.647 443 D CB -0.891 39.891 40.800 -0.030 0.000 1.013 443 D HN 0.501 nan 8.370 nan 0.000 0.415 444 I N 1.345 121.882 120.570 -0.055 0.000 2.441 444 I HA 0.235 4.405 4.170 0.000 0.000 0.287 444 I C 0.783 176.835 176.117 -0.109 0.000 1.049 444 I CA 0.028 61.304 61.300 -0.041 0.000 1.381 444 I CB 0.704 38.708 38.000 0.007 0.000 1.409 444 I HN 0.178 nan 8.210 nan 0.000 0.523 445 N N 7.507 126.122 118.700 -0.142 0.000 2.295 445 N HA 0.655 5.395 4.740 0.000 0.000 0.293 445 N C -0.982 174.271 175.510 -0.430 0.000 1.040 445 N CA -0.281 52.609 53.050 -0.267 0.000 0.840 445 N CB 2.987 41.354 38.487 -0.201 0.000 1.468 445 N HN 0.497 nan 8.380 nan 0.000 0.478 446 F N -0.808 118.837 119.950 -0.509 0.000 2.741 446 F HA 0.568 5.095 4.527 0.000 0.000 0.311 446 F C -1.523 174.133 175.800 -0.241 0.000 1.149 446 F CA -1.112 56.447 58.000 -0.735 0.000 0.930 446 F CB 1.663 40.259 39.000 -0.672 0.000 1.312 446 F HN 0.215 nan 8.300 nan 0.000 0.450 447 K N 3.217 123.765 120.400 0.247 0.000 2.581 447 K HA 0.649 4.969 4.320 0.000 0.000 0.249 447 K C -1.886 174.923 176.600 0.349 0.000 0.966 447 K CA -0.694 55.728 56.287 0.225 0.000 0.811 447 K CB 1.851 34.416 32.500 0.108 0.000 1.223 447 K HN 0.875 nan 8.250 nan 0.000 0.438 448 I N 0.885 121.655 120.570 0.334 0.000 2.441 448 I HA 0.480 4.650 4.170 0.000 0.000 0.295 448 I C 0.011 176.224 176.117 0.160 0.000 0.994 448 I CA -0.869 60.571 61.300 0.233 0.000 1.144 448 I CB 1.664 39.788 38.000 0.206 0.000 1.314 448 I HN 0.436 nan 8.210 nan 0.000 0.445 449 E N 4.476 124.751 120.200 0.125 0.000 2.371 449 E HA 0.288 4.639 4.350 0.000 0.000 0.257 449 E C -0.446 176.207 176.600 0.088 0.000 1.134 449 E CA -0.683 55.774 56.400 0.094 0.000 0.919 449 E CB 0.649 30.395 29.700 0.076 0.000 1.025 449 E HN 0.543 nan 8.360 nan 0.000 0.438 450 R N -0.020 120.524 120.500 0.074 0.000 2.486 450 R HA 0.114 4.454 4.340 0.000 0.000 0.303 450 R C 1.076 177.415 176.300 0.065 0.000 0.958 450 R CA 1.101 57.243 56.100 0.070 0.000 1.077 450 R CB -0.320 30.014 30.300 0.057 0.000 0.921 450 R HN 0.890 nan 8.270 nan 0.000 0.406 451 G N 1.788 110.631 108.800 0.071 0.000 2.176 451 G HA2 -0.295 3.665 3.960 0.000 0.000 0.253 451 G HA3 -0.295 3.665 3.960 0.000 0.000 0.253 451 G C 0.120 175.051 174.900 0.052 0.000 0.979 451 G CA -0.179 44.955 45.100 0.058 0.000 0.641 451 G HN 0.583 nan 8.290 nan 0.000 0.530 452 Q N -0.691 119.148 119.800 0.066 0.000 2.260 452 Q HA 0.657 4.997 4.340 0.000 0.000 0.238 452 Q C -0.372 175.668 176.000 0.067 0.000 0.948 452 Q CA -0.680 55.162 55.803 0.065 0.000 0.895 452 Q CB 1.865 30.652 28.738 0.081 0.000 1.218 452 Q HN 0.389 nan 8.270 nan 0.000 0.470 453 L N 2.543 123.803 121.223 0.062 0.000 2.280 453 L HA 0.385 4.725 4.340 0.000 0.000 0.287 453 L C -1.555 175.360 176.870 0.075 0.000 1.023 453 L CA -0.571 54.309 54.840 0.066 0.000 0.819 453 L CB 1.104 43.201 42.059 0.062 0.000 1.212 453 L HN 0.464 nan 8.230 nan 0.000 0.420 454 L N 5.722 126.980 121.223 0.057 0.000 2.272 454 L HA 0.826 5.166 4.340 0.000 0.000 0.289 454 L C -0.202 176.693 176.870 0.042 0.000 1.032 454 L CA -0.110 54.749 54.840 0.032 0.000 0.810 454 L CB 1.185 43.199 42.059 -0.075 0.000 1.205 454 L HN 0.786 nan 8.230 nan 0.000 0.422 455 A N 5.308 128.177 122.820 0.081 0.000 2.301 455 A HA 0.690 5.010 4.320 0.000 0.000 0.298 455 A C -0.840 176.791 177.584 0.078 0.000 1.185 455 A CA -0.502 51.594 52.037 0.098 0.000 0.830 455 A CB 0.776 19.858 19.000 0.137 0.000 1.112 455 A HN 0.557 nan 8.150 nan 0.000 0.508 456 V N 2.108 122.057 119.914 0.058 0.000 2.384 456 V HA 0.707 4.827 4.120 0.000 0.000 0.287 456 V C 0.450 176.589 176.094 0.075 0.000 1.020 456 V CA 0.109 62.439 62.300 0.051 0.000 0.850 456 V CB 0.993 32.818 31.823 0.003 0.000 0.987 456 V HN 1.243 nan 8.190 nan 0.000 0.436 457 A N 3.475 126.354 122.820 0.098 0.000 2.485 457 A HA 1.092 5.412 4.320 0.000 0.000 0.292 457 A C -0.029 177.608 177.584 0.090 0.000 1.147 457 A CA -0.247 51.841 52.037 0.086 0.000 0.750 457 A CB 2.179 21.231 19.000 0.087 0.000 1.331 457 A HN 1.817 nan 8.150 nan 0.000 0.419 458 G N -0.707 108.132 108.800 0.064 0.000 2.350 458 G HA2 0.572 4.533 3.960 0.000 0.000 0.305 458 G HA3 0.572 4.533 3.960 0.000 0.000 0.305 458 G C -0.307 174.621 174.900 0.047 0.000 1.479 458 G CA 0.055 45.195 45.100 0.067 0.000 0.949 458 G HN 1.918 nan 8.290 nan 0.000 0.651 459 S N -0.723 115.009 115.700 0.054 0.000 2.617 459 S HA 0.640 5.110 4.470 0.000 0.000 0.259 459 S C 0.891 175.505 174.600 0.024 0.000 1.301 459 S CA 0.600 58.822 58.200 0.035 0.000 0.984 459 S CB 1.354 64.584 63.200 0.050 0.000 0.954 459 S HN 1.855 nan 8.310 nan 0.000 0.572 460 T N -0.031 114.533 114.554 0.018 0.000 2.934 460 T HA 0.407 4.758 4.350 0.000 0.000 0.306 460 T C 1.502 176.211 174.700 0.015 0.000 1.042 460 T CA 1.170 63.282 62.100 0.020 0.000 1.145 460 T CB -0.950 67.931 68.868 0.021 0.000 0.982 460 T HN 2.015 nan 8.240 nan 0.000 0.544 461 G N 2.956 111.772 108.800 0.027 0.000 2.179 461 G HA2 -0.248 3.713 3.960 0.000 0.000 0.260 461 G HA3 -0.248 3.713 3.960 0.000 0.000 0.260 461 G C 1.141 176.051 174.900 0.017 0.000 0.977 461 G CA 0.533 45.649 45.100 0.026 0.000 0.641 461 G HN 1.347 nan 8.290 nan 0.000 0.533 462 A N -0.328 122.499 122.820 0.013 0.000 2.015 462 A HA 0.470 4.790 4.320 0.000 0.000 0.219 462 A C 2.634 180.238 177.584 0.033 0.000 1.163 462 A CA 2.465 54.504 52.037 0.003 0.000 0.646 462 A CB -0.382 18.635 19.000 0.028 0.000 0.806 462 A HN 2.513 nan 8.150 nan 0.000 0.448 463 G N -1.601 107.237 108.800 0.063 0.000 2.164 463 G HA2 -0.155 3.805 3.960 0.000 0.000 0.154 463 G HA3 -0.155 3.805 3.960 0.000 0.000 0.154 463 G C 0.766 175.719 174.900 0.089 0.000 1.014 463 G CA 0.445 45.595 45.100 0.084 0.000 0.683 463 G HN 0.449 nan 8.290 nan 0.000 0.500 464 K N -0.053 120.397 120.400 0.083 0.000 2.001 464 K HA -0.004 4.316 4.320 0.000 0.000 0.208 464 K C 2.495 179.150 176.600 0.092 0.000 1.048 464 K CA 1.762 58.093 56.287 0.074 0.000 0.932 464 K CB -0.333 32.203 32.500 0.060 0.000 0.715 464 K HN 0.238 nan 8.250 nan 0.000 0.437 465 T N 1.195 115.818 114.554 0.114 0.000 2.746 465 T HA -0.108 4.242 4.350 0.000 0.000 0.267 465 T C 2.128 176.933 174.700 0.176 0.000 1.039 465 T CA 1.510 63.700 62.100 0.150 0.000 1.142 465 T CB -0.207 68.759 68.868 0.164 0.000 0.866 465 T HN 0.137 nan 8.240 nan 0.000 0.444 466 S N 1.394 117.228 115.700 0.224 0.000 2.370 466 S HA -0.076 4.394 4.470 0.000 0.000 0.226 466 S C 1.945 176.590 174.600 0.074 0.000 1.033 466 S CA 0.829 59.185 58.200 0.259 0.000 1.011 466 S CB -0.544 62.838 63.200 0.304 0.000 0.852 466 S HN 0.310 nan 8.310 nan 0.000 0.457 467 L N 1.947 123.207 121.223 0.062 0.000 2.012 467 L HA -0.088 4.252 4.340 0.000 0.000 0.210 467 L C 1.981 178.873 176.870 0.037 0.000 1.073 467 L CA 1.676 56.542 54.840 0.045 0.000 0.748 467 L CB -0.518 41.581 42.059 0.067 0.000 0.891 467 L HN 0.293 nan 8.230 nan 0.000 0.431 468 L N -1.549 119.699 121.223 0.041 0.000 2.083 468 L HA -0.227 4.113 4.340 0.000 0.000 0.209 468 L C 2.561 179.385 176.870 -0.077 0.000 1.083 468 L CA 0.966 55.805 54.840 -0.001 0.000 0.752 468 L CB -0.699 41.389 42.059 0.049 0.000 0.899 468 L HN 0.351 nan 8.230 nan 0.000 0.433 469 M N -0.776 118.803 119.600 -0.034 0.000 2.213 469 M HA -0.190 4.290 4.480 0.000 0.000 0.263 469 M C 2.311 178.575 176.300 -0.059 0.000 1.062 469 M CA 1.765 57.047 55.300 -0.030 0.000 1.105 469 M CB -0.765 31.936 32.600 0.168 0.000 1.385 469 M HN 0.328 nan 8.290 nan 0.000 0.417 470 M N -0.571 118.984 119.600 -0.075 0.000 2.132 470 M HA -0.165 4.316 4.480 0.000 0.000 0.263 470 M C 2.161 178.441 176.300 -0.033 0.000 1.065 470 M CA 1.481 56.733 55.300 -0.080 0.000 1.122 470 M CB -0.580 31.969 32.600 -0.086 0.000 1.365 470 M HN 0.187 nan 8.290 nan 0.000 0.411 471 I N 0.002 120.544 120.570 -0.047 0.000 2.361 471 I HA -0.269 3.901 4.170 0.000 0.000 0.251 471 I C 2.269 178.337 176.117 -0.081 0.000 1.133 471 I CA 1.235 62.468 61.300 -0.112 0.000 1.413 471 I CB -0.282 37.608 38.000 -0.183 0.000 1.073 471 I HN 0.343 nan 8.210 nan 0.000 0.424 472 M N -0.064 119.488 119.600 -0.080 0.000 2.595 472 M HA 0.120 4.601 4.480 0.000 0.000 0.248 472 M C 1.490 177.788 176.300 -0.004 0.000 1.119 472 M CA 0.853 56.118 55.300 -0.057 0.000 1.079 472 M CB 0.211 32.714 32.600 -0.162 0.000 1.472 472 M HN 0.487 nan 8.290 nan 0.000 0.501 473 G N 0.265 109.069 108.800 0.007 0.000 2.157 473 G HA2 -0.210 3.750 3.960 0.000 0.000 0.248 473 G HA3 -0.210 3.750 3.960 0.000 0.000 0.248 473 G C 0.668 175.571 174.900 0.004 0.000 0.979 473 G CA 0.263 45.370 45.100 0.012 0.000 0.650 473 G HN 0.420 nan 8.290 nan 0.000 0.529 474 E N -1.086 119.116 120.200 0.005 0.000 2.216 474 E HA 0.149 4.499 4.350 0.000 0.000 0.192 474 E C 1.023 177.653 176.600 0.051 0.000 0.988 474 E CA 0.574 57.010 56.400 0.060 0.000 0.834 474 E CB 0.236 29.999 29.700 0.104 0.000 0.772 474 E HN 0.619 nan 8.360 nan 0.000 0.479 475 L N 1.442 122.606 121.223 -0.099 0.000 2.349 475 L HA 0.324 4.664 4.340 0.000 0.000 0.278 475 L C -0.723 176.022 176.870 -0.209 0.000 0.996 475 L CA -0.509 54.130 54.840 -0.334 0.000 0.825 475 L CB 1.707 43.292 42.059 -0.790 0.000 1.243 475 L HN -0.259 nan 8.230 nan 0.000 0.412 476 E N 6.120 126.228 120.200 -0.153 0.000 2.231 476 E HA 0.452 4.802 4.350 0.000 0.000 0.277 476 E C -2.312 174.232 176.600 -0.093 0.000 0.999 476 E CA -1.823 54.523 56.400 -0.090 0.000 0.827 476 E CB 0.980 30.654 29.700 -0.043 0.000 1.101 476 E HN 0.490 nan 8.360 nan 0.000 0.393 477 P HA -0.003 nan 4.420 nan 0.000 0.278 477 P C 0.018 177.317 177.300 -0.002 0.000 1.238 477 P CA -0.151 62.916 63.100 -0.055 0.000 0.794 477 P CB 1.393 33.058 31.700 -0.057 0.000 0.955 478 S N 0.704 116.435 115.700 0.051 0.000 2.458 478 S HA 0.079 4.549 4.470 0.000 0.000 0.223 478 S C 0.402 175.035 174.600 0.055 0.000 1.019 478 S CA 0.147 58.406 58.200 0.098 0.000 0.937 478 S CB -0.164 63.201 63.200 0.274 0.000 0.788 478 S HN 0.578 nan 8.310 nan 0.000 0.511 479 E N -0.190 120.027 120.200 0.028 0.000 2.408 479 E HA 0.589 4.939 4.350 0.000 0.000 0.275 479 E C -0.229 176.355 176.600 -0.027 0.000 0.935 479 E CA -0.726 55.676 56.400 0.003 0.000 0.775 479 E CB 1.937 31.643 29.700 0.011 0.000 1.277 479 E HN 0.388 nan 8.360 nan 0.000 0.455 480 G N -0.392 108.387 108.800 -0.035 0.000 2.685 480 G HA2 0.236 4.196 3.960 0.000 0.000 0.387 480 G HA3 0.236 4.196 3.960 0.000 0.000 0.387 480 G C -0.952 173.911 174.900 -0.061 0.000 1.324 480 G CA -0.377 44.690 45.100 -0.055 0.000 0.878 480 G HN 0.685 nan 8.290 nan 0.000 0.527 481 K N -0.888 119.465 120.400 -0.079 0.000 2.378 481 K HA 0.874 5.194 4.320 0.000 0.000 0.252 481 K C -0.445 176.094 176.600 -0.102 0.000 0.931 481 K CA -0.252 55.988 56.287 -0.078 0.000 0.794 481 K CB 1.729 34.186 32.500 -0.072 0.000 1.181 481 K HN 1.196 nan 8.250 nan 0.000 0.425 482 I N 1.837 122.361 120.570 -0.077 0.000 2.436 482 I HA 0.542 4.712 4.170 0.000 0.000 0.289 482 I C -0.150 175.952 176.117 -0.024 0.000 1.010 482 I CA -1.085 60.180 61.300 -0.059 0.000 1.098 482 I CB 2.361 40.361 38.000 -0.001 0.000 1.266 482 I HN 0.570 nan 8.210 nan 0.000 0.434 483 K N 4.700 125.095 120.400 -0.009 0.000 2.443 483 K HA 0.859 5.179 4.320 0.000 0.000 0.252 483 K C -1.397 175.260 176.600 0.094 0.000 0.933 483 K CA -0.647 55.626 56.287 -0.023 0.000 0.792 483 K CB 1.477 33.947 32.500 -0.050 0.000 1.185 483 K HN 0.970 nan 8.250 nan 0.000 0.425 484 H N -1.570 117.487 119.070 -0.021 0.000 3.005 484 H HA 0.601 5.157 4.556 0.001 0.000 0.311 484 H C -1.094 174.234 175.328 -0.001 0.000 1.366 484 H CA -0.380 55.669 56.048 0.000 0.000 1.210 484 H CB 0.900 30.672 29.762 0.017 0.000 1.894 484 H HN 1.014 nan 8.280 nan 0.000 0.520 485 S N 0.937 116.676 115.700 0.065 0.000 2.634 485 S HA 0.918 5.388 4.470 0.000 0.000 0.296 485 S C 0.468 175.116 174.600 0.079 0.000 1.104 485 S CA -0.375 57.831 58.200 0.010 0.000 0.920 485 S CB 1.709 64.907 63.200 -0.004 0.000 1.111 485 S HN 2.090 nan 8.310 nan 0.000 0.493 486 G N 0.800 109.627 108.800 0.046 0.000 2.685 486 G HA2 -0.063 3.897 3.960 0.000 0.000 0.387 486 G HA3 -0.063 3.897 3.960 0.000 0.000 0.387 486 G C -0.705 174.223 174.900 0.047 0.000 1.324 486 G CA -0.513 44.612 45.100 0.042 0.000 0.878 486 G HN 0.947 nan 8.290 nan 0.000 0.527 487 R N -0.572 119.937 120.500 0.013 0.000 2.390 487 R HA 0.610 4.950 4.340 0.000 0.000 0.291 487 R C 0.089 176.362 176.300 -0.044 0.000 1.070 487 R CA -0.533 55.566 56.100 -0.002 0.000 1.014 487 R CB 0.222 30.512 30.300 -0.017 0.000 1.007 487 R HN 0.461 nan 8.270 nan 0.000 0.466 488 I N 2.049 122.606 120.570 -0.022 0.000 2.412 488 I HA 0.168 4.338 4.170 0.000 0.000 0.296 488 I C -0.112 175.976 176.117 -0.047 0.000 0.987 488 I CA -0.362 60.907 61.300 -0.053 0.000 1.180 488 I CB 2.065 40.068 38.000 0.004 0.000 1.340 488 I HN 0.504 nan 8.210 nan 0.000 0.455 489 S N 6.196 121.812 115.700 -0.141 0.000 2.456 489 S HA 0.537 5.007 4.470 0.000 0.000 0.316 489 S C -1.010 173.686 174.600 0.160 0.000 1.089 489 S CA -0.449 57.745 58.200 -0.011 0.000 1.101 489 S CB 0.516 63.642 63.200 -0.123 0.000 0.995 489 S HN 0.356 nan 8.310 nan 0.000 0.468 490 F N 5.489 125.478 119.950 0.064 0.000 2.444 490 F HA 0.641 5.168 4.527 0.000 0.000 0.342 490 F C -0.467 175.400 175.800 0.111 0.000 1.121 490 F CA -1.354 56.695 58.000 0.082 0.000 0.997 490 F CB 1.051 40.102 39.000 0.085 0.000 1.130 490 F HN 0.623 nan 8.300 nan 0.000 0.454 491 C N 6.574 125.567 119.300 -0.512 0.000 2.271 491 C HA 0.663 5.123 4.460 0.000 0.000 0.323 491 C C 0.095 174.533 174.990 -0.920 0.000 1.245 491 C CA -0.364 58.320 59.018 -0.557 0.000 1.548 491 C CB -0.646 26.927 27.740 -0.277 0.000 2.214 491 C HN 0.925 nan 8.230 nan 0.000 0.477 492 S N 3.149 118.342 115.700 -0.845 0.000 2.592 492 S HA 0.142 4.612 4.470 0.000 0.000 0.271 492 S C 1.227 175.667 174.600 -0.267 0.000 1.326 492 S CA 0.042 57.896 58.200 -0.576 0.000 1.024 492 S CB 0.901 64.079 63.200 -0.036 0.000 0.921 492 S HN 0.942 nan 8.310 nan 0.000 0.527 493 Q N 2.292 121.932 119.800 -0.266 0.000 2.436 493 Q HA 0.036 4.376 4.340 0.000 0.000 0.209 493 Q C -0.773 174.907 176.000 -0.532 0.000 0.965 493 Q CA 0.980 56.521 55.803 -0.437 0.000 0.910 493 Q CB -0.195 28.204 28.738 -0.565 0.000 0.980 493 Q HN 0.692 nan 8.270 nan 0.000 0.491 494 F N 2.611 122.619 119.950 0.096 0.000 2.311 494 F HA 0.302 4.829 4.527 0.000 0.000 0.371 494 F C 0.072 175.998 175.800 0.209 0.000 1.083 494 F CA -1.256 56.832 58.000 0.146 0.000 1.113 494 F CB 1.214 40.293 39.000 0.131 0.000 1.349 494 F HN 0.004 nan 8.300 nan 0.000 0.470 495 S N 3.566 119.436 115.700 0.282 0.000 2.572 495 S HA 0.326 4.796 4.470 0.000 0.000 0.279 495 S C -0.732 174.002 174.600 0.223 0.000 1.341 495 S CA -0.581 57.702 58.200 0.137 0.000 1.043 495 S CB 0.654 63.868 63.200 0.024 0.000 0.887 495 S HN 0.712 nan 8.310 nan 0.000 0.516 496 W N 0.607 121.903 121.300 -0.008 0.000 3.107 496 W HA 0.701 5.361 4.660 -0.000 0.000 0.331 496 W C -2.058 174.440 176.519 -0.035 0.000 1.204 496 W CA -1.366 55.974 57.345 -0.010 0.000 1.184 496 W CB 0.676 30.136 29.460 0.000 0.000 1.421 496 W HN 0.366 nan 8.180 nan 0.000 0.544 497 I N 3.698 124.389 120.570 0.200 0.000 2.582 497 I HA 0.362 4.532 4.170 0.000 0.000 0.292 497 I C -0.092 176.173 176.117 0.247 0.000 1.066 497 I CA -1.549 59.796 61.300 0.075 0.000 1.053 497 I CB 2.173 40.179 38.000 0.010 0.000 1.241 497 I HN 0.359 nan 8.210 nan 0.000 0.421 498 M N 6.436 126.186 119.600 0.252 0.000 2.528 498 M HA 0.464 4.944 4.480 0.000 0.000 0.318 498 M C -2.319 174.074 176.300 0.155 0.000 1.195 498 M CA -2.391 53.075 55.300 0.277 0.000 1.000 498 M CB 1.128 33.985 32.600 0.427 0.000 1.615 498 M HN 0.152 nan 8.290 nan 0.000 0.469 499 P HA 0.380 nan 4.420 nan 0.000 0.268 499 P C 0.025 177.367 177.300 0.069 0.000 1.205 499 P CA 0.375 63.518 63.100 0.071 0.000 0.771 499 P CB 0.467 32.200 31.700 0.055 0.000 0.858 500 G N 1.185 110.006 108.800 0.035 0.000 2.353 500 G HA2 0.189 4.149 3.960 0.000 0.000 0.424 500 G HA3 0.189 4.149 3.960 0.000 0.000 0.424 500 G C -0.493 174.409 174.900 0.004 0.000 1.320 500 G CA -0.250 44.866 45.100 0.026 0.000 0.995 500 G HN 0.737 nan 8.290 nan 0.000 0.580 501 T N -1.342 113.209 114.554 -0.004 0.000 2.788 501 T HA 0.578 4.928 4.350 0.000 0.000 0.287 501 T C 1.933 176.631 174.700 -0.003 0.000 1.007 501 T CA 0.122 62.209 62.100 -0.021 0.000 1.005 501 T CB 0.924 69.777 68.868 -0.025 0.000 1.012 501 T HN 0.676 nan 8.240 nan 0.000 0.530 502 I N 0.465 121.033 120.570 -0.002 0.000 2.163 502 I HA -0.153 4.018 4.170 0.000 0.000 0.243 502 I C 2.902 179.062 176.117 0.072 0.000 1.085 502 I CA 1.635 62.955 61.300 0.032 0.000 1.347 502 I CB -0.428 37.612 38.000 0.067 0.000 1.044 502 I HN 0.806 nan 8.210 nan 0.000 0.408 503 K N 1.111 121.558 120.400 0.078 0.000 2.032 503 K HA -0.242 4.079 4.320 0.000 0.000 0.209 503 K C 1.986 178.576 176.600 -0.015 0.000 1.048 503 K CA 1.838 58.149 56.287 0.041 0.000 0.927 503 K CB -0.049 32.395 32.500 -0.094 0.000 0.712 503 K HN 0.327 nan 8.250 nan 0.000 0.441 504 E N 0.183 120.379 120.200 -0.007 0.000 2.110 504 E HA -0.163 4.187 4.350 0.000 0.000 0.193 504 E C 1.922 178.588 176.600 0.111 0.000 0.988 504 E CA 0.910 57.326 56.400 0.028 0.000 0.804 504 E CB -0.040 29.676 29.700 0.026 0.000 0.745 504 E HN 0.342 nan 8.360 nan 0.000 0.458 505 N N 0.460 119.216 118.700 0.092 0.000 2.223 505 N HA -0.131 4.609 4.740 0.000 0.000 0.185 505 N C 1.842 177.377 175.510 0.041 0.000 1.016 505 N CA 0.975 54.075 53.050 0.083 0.000 0.863 505 N CB 0.053 38.530 38.487 -0.016 0.000 0.983 505 N HN 0.200 nan 8.380 nan 0.000 0.429 506 I N 0.718 121.315 120.570 0.046 0.000 2.339 506 I HA -0.141 4.029 4.170 0.000 0.000 0.245 506 I C 2.021 178.153 176.117 0.025 0.000 1.096 506 I CA 0.486 61.804 61.300 0.031 0.000 1.408 506 I CB -0.037 38.022 38.000 0.098 0.000 1.092 506 I HN -0.009 nan 8.210 nan 0.000 0.423 507 I N 0.334 120.873 120.570 -0.051 0.000 2.252 507 I HA -0.225 3.945 4.170 0.000 0.000 0.245 507 I C 1.100 177.360 176.117 0.237 0.000 1.102 507 I CA 0.937 62.184 61.300 -0.089 0.000 1.385 507 I CB -1.014 36.910 38.000 -0.127 0.000 1.064 507 I HN 0.225 nan 8.210 nan 0.000 0.414 508 F N 2.256 122.237 119.950 0.052 0.000 2.773 508 F HA -0.174 4.353 4.527 0.001 0.000 0.251 508 F C 1.046 176.921 175.800 0.125 0.000 1.020 508 F CA 0.805 58.867 58.000 0.103 0.000 0.924 508 F CB -1.095 37.988 39.000 0.139 0.000 0.919 508 F HN 0.413 nan 8.300 nan 0.000 0.846 509 G N 0.066 108.842 108.800 -0.041 0.000 2.217 509 G HA2 -0.127 3.833 3.960 0.000 0.000 0.246 509 G HA3 -0.127 3.833 3.960 0.000 0.000 0.246 509 G C 0.277 175.201 174.900 0.041 0.000 0.990 509 G CA 0.258 45.310 45.100 -0.081 0.000 0.627 509 G HN 1.853 nan 8.290 nan 0.000 0.522 510 V N -0.474 119.527 119.914 0.145 0.000 3.234 510 V HA 0.910 5.031 4.120 0.000 0.000 0.317 510 V C 0.922 177.144 176.094 0.213 0.000 1.081 510 V CA 0.174 62.587 62.300 0.189 0.000 1.037 510 V CB 1.450 33.428 31.823 0.259 0.000 1.148 510 V HN 1.578 nan 8.190 nan 0.000 0.453 511 S N 0.950 116.770 115.700 0.201 0.000 2.592 511 S HA 0.363 4.833 4.470 0.000 0.000 0.271 511 S C -0.587 174.193 174.600 0.301 0.000 1.326 511 S CA -0.260 58.059 58.200 0.199 0.000 1.024 511 S CB 0.299 63.582 63.200 0.138 0.000 0.921 511 S HN 1.030 nan 8.310 nan 0.000 0.527 512 Y N 2.295 122.672 120.300 0.128 0.000 2.365 512 Y HA 0.337 4.887 4.550 -0.000 0.000 0.340 512 Y C -0.003 175.999 175.900 0.170 0.000 1.016 512 Y CA -0.211 57.964 58.100 0.125 0.000 1.196 512 Y CB 0.608 39.060 38.460 -0.013 0.000 1.167 512 Y HN 0.804 nan 8.280 nan 0.000 0.509 513 D N 5.478 125.784 120.400 -0.157 0.000 2.440 513 D HA 0.064 4.704 4.640 0.000 0.000 0.239 513 D C 0.657 176.748 176.300 -0.348 0.000 1.084 513 D CA -0.190 53.740 54.000 -0.117 0.000 0.843 513 D CB 1.543 42.362 40.800 0.032 0.000 1.097 513 D HN 0.844 nan 8.370 nan 0.000 0.531 514 E N 3.639 123.668 120.200 -0.285 0.000 2.085 514 E HA -0.282 4.068 4.350 0.000 0.000 0.194 514 E C 1.309 177.947 176.600 0.062 0.000 0.994 514 E CA 1.511 57.838 56.400 -0.121 0.000 0.801 514 E CB -0.328 29.494 29.700 0.203 0.000 0.743 514 E HN 0.649 nan 8.360 nan 0.000 0.453 515 Y N 0.857 121.158 120.300 0.001 0.000 2.163 515 Y HA -0.119 4.431 4.550 0.000 0.000 0.288 515 Y C 2.555 178.472 175.900 0.028 0.000 1.136 515 Y CA 2.364 60.475 58.100 0.020 0.000 1.147 515 Y CB -0.267 38.199 38.460 0.010 0.000 0.987 515 Y HN 0.002 nan 8.280 nan 0.000 0.509 516 R N -1.120 119.471 120.500 0.152 0.000 2.081 516 R HA -0.261 4.080 4.340 0.000 0.000 0.235 516 R C 2.259 178.663 176.300 0.173 0.000 1.131 516 R CA 1.915 58.078 56.100 0.106 0.000 0.960 516 R CB -0.887 29.448 30.300 0.059 0.000 0.856 516 R HN 0.522 nan 8.270 nan 0.000 0.436 517 Y N 1.006 121.368 120.300 0.104 0.000 2.114 517 Y HA -0.255 4.295 4.550 0.000 0.000 0.284 517 Y C 2.623 178.495 175.900 -0.046 0.000 1.143 517 Y CA 2.065 60.172 58.100 0.013 0.000 1.135 517 Y CB -0.389 37.927 38.460 -0.240 0.000 0.980 517 Y HN -0.141 nan 8.280 nan 0.000 0.499 518 R N -0.065 120.355 120.500 -0.133 0.000 2.105 518 R HA -0.161 4.179 4.340 0.000 0.000 0.239 518 R C 2.767 178.894 176.300 -0.289 0.000 1.135 518 R CA 1.273 57.231 56.100 -0.237 0.000 0.967 518 R CB -1.759 28.457 30.300 -0.139 0.000 0.861 518 R HN 0.779 nan 8.270 nan 0.000 0.442 519 S N 0.291 115.800 115.700 -0.319 0.000 2.382 519 S HA -0.108 4.363 4.470 0.000 0.000 0.228 519 S C 2.107 176.596 174.600 -0.186 0.000 1.027 519 S CA 1.581 59.609 58.200 -0.287 0.000 0.991 519 S CB -0.465 62.549 63.200 -0.310 0.000 0.823 519 S HN 0.265 nan 8.310 nan 0.000 0.469 520 V N 2.123 121.946 119.914 -0.153 0.000 2.323 520 V HA -0.061 4.059 4.120 0.000 0.000 0.244 520 V C 2.591 178.581 176.094 -0.173 0.000 1.041 520 V CA 1.214 63.447 62.300 -0.112 0.000 1.025 520 V CB -0.707 31.118 31.823 0.003 0.000 0.656 520 V HN 0.423 nan 8.190 nan 0.000 0.451 521 I N 0.399 120.791 120.570 -0.297 0.000 2.208 521 I HA -0.271 3.899 4.170 0.000 0.000 0.245 521 I C 2.437 178.447 176.117 -0.179 0.000 1.097 521 I CA 1.855 62.982 61.300 -0.289 0.000 1.363 521 I CB -1.103 36.645 38.000 -0.421 0.000 1.051 521 I HN 0.380 nan 8.210 nan 0.000 0.413 522 K N 0.906 121.201 120.400 -0.175 0.000 2.009 522 K HA -0.163 4.158 4.320 0.000 0.000 0.210 522 K C 2.181 178.720 176.600 -0.102 0.000 1.049 522 K CA 1.767 57.977 56.287 -0.128 0.000 0.929 522 K CB -0.088 32.331 32.500 -0.135 0.000 0.714 522 K HN 0.259 nan 8.250 nan 0.000 0.440 523 A N 0.129 122.886 122.820 -0.105 0.000 1.972 523 A HA -0.138 4.183 4.320 0.000 0.000 0.219 523 A C 2.004 179.555 177.584 -0.056 0.000 1.169 523 A CA 1.501 53.489 52.037 -0.081 0.000 0.635 523 A CB -0.500 18.448 19.000 -0.087 0.000 0.810 523 A HN 0.544 nan 8.150 nan 0.000 0.446 524 C N -0.725 118.539 119.300 -0.060 0.000 2.754 524 C HA 0.307 4.767 4.460 0.000 0.000 0.276 524 C C 0.786 175.756 174.990 -0.033 0.000 1.264 524 C CA 0.012 59.011 59.018 -0.033 0.000 1.700 524 C CB -1.569 26.146 27.740 -0.042 0.000 1.885 524 C HN 0.707 nan 8.230 nan 0.000 0.607 525 Q N -0.744 119.027 119.800 -0.049 0.000 2.494 525 Q HA -0.223 4.117 4.340 0.000 0.000 0.272 525 Q C 0.618 176.590 176.000 -0.047 0.000 1.145 525 Q CA 0.448 56.224 55.803 -0.045 0.000 0.943 525 Q CB -1.629 27.092 28.738 -0.028 0.000 1.338 525 Q HN 0.672 nan 8.270 nan 0.000 0.492 526 L N -0.671 120.515 121.223 -0.061 0.000 2.567 526 L HA -0.005 4.336 4.340 0.000 0.000 0.225 526 L C 2.020 178.857 176.870 -0.054 0.000 1.119 526 L CA 0.334 55.142 54.840 -0.052 0.000 0.871 526 L CB 0.007 42.030 42.059 -0.060 0.000 1.036 526 L HN 0.243 nan 8.230 nan 0.000 0.459 527 E N 0.425 120.585 120.200 -0.067 0.000 2.085 527 E HA -0.283 4.067 4.350 0.000 0.000 0.194 527 E C 1.882 178.444 176.600 -0.062 0.000 0.994 527 E CA 1.329 57.692 56.400 -0.060 0.000 0.801 527 E CB 0.062 29.725 29.700 -0.062 0.000 0.743 527 E HN 0.443 nan 8.360 nan 0.000 0.453 528 E N 0.705 120.866 120.200 -0.066 0.000 2.051 528 E HA -0.223 4.128 4.350 0.000 0.000 0.192 528 E C 1.406 177.932 176.600 -0.123 0.000 0.991 528 E CA 1.687 58.037 56.400 -0.082 0.000 0.799 528 E CB 0.078 29.738 29.700 -0.067 0.000 0.748 528 E HN 0.234 nan 8.360 nan 0.000 0.449 529 D N 0.234 120.571 120.400 -0.105 0.000 2.104 529 D HA -0.176 4.464 4.640 0.000 0.000 0.194 529 D C 1.909 178.056 176.300 -0.256 0.000 0.994 529 D CA 1.339 55.253 54.000 -0.144 0.000 0.830 529 D CB -0.071 40.715 40.800 -0.022 0.000 0.959 529 D HN 0.215 nan 8.370 nan 0.000 0.452 530 I N 0.797 121.317 120.570 -0.083 0.000 2.286 530 I HA -0.235 3.935 4.170 0.000 0.000 0.248 530 I C 2.258 178.317 176.117 -0.096 0.000 1.115 530 I CA 1.025 62.336 61.300 0.018 0.000 1.392 530 I CB -0.308 37.739 38.000 0.077 0.000 1.065 530 I HN 0.065 nan 8.210 nan 0.000 0.418 531 S N 1.092 116.711 115.700 -0.135 0.000 2.500 531 S HA -0.155 4.315 4.470 0.000 0.000 0.239 531 S C 2.130 176.609 174.600 -0.202 0.000 0.989 531 S CA 1.200 59.328 58.200 -0.119 0.000 0.951 531 S CB -0.501 62.644 63.200 -0.091 0.000 0.759 531 S HN 0.459 nan 8.310 nan 0.000 0.523 532 K N 0.457 120.600 120.400 -0.428 0.000 2.296 532 K HA 0.316 4.636 4.320 0.000 0.000 0.200 532 K C 0.375 176.693 176.600 -0.470 0.000 1.048 532 K CA 0.528 56.502 56.287 -0.522 0.000 0.966 532 K CB -0.708 31.356 32.500 -0.727 0.000 0.754 532 K HN 0.577 nan 8.250 nan 0.000 0.466 533 F N -0.830 119.120 119.950 -0.001 0.000 2.422 533 F HA 0.586 5.113 4.527 0.000 0.000 0.333 533 F C 1.653 177.454 175.800 0.002 0.000 1.095 533 F CA -1.583 56.417 58.000 0.000 0.000 1.038 533 F CB 1.502 40.503 39.000 0.001 0.000 1.156 533 F HN 0.016 nan 8.300 nan 0.000 0.483 534 A N 1.416 124.345 122.820 0.182 0.000 1.940 534 A HA -0.161 4.159 4.320 0.000 0.000 0.219 534 A C 1.708 179.352 177.584 0.100 0.000 1.176 534 A CA 1.619 53.717 52.037 0.101 0.000 0.631 534 A CB -0.618 18.425 19.000 0.072 0.000 0.814 534 A HN 0.797 nan 8.150 nan 0.000 0.446 535 E N 0.137 120.409 120.200 0.120 0.000 2.511 535 E HA 0.027 4.377 4.350 0.000 0.000 0.196 535 E C 0.722 177.387 176.600 0.109 0.000 1.066 535 E CA 0.232 56.680 56.400 0.080 0.000 0.871 535 E CB 0.015 29.734 29.700 0.032 0.000 0.863 535 E HN 0.408 nan 8.360 nan 0.000 0.520 536 K N 0.581 121.091 120.400 0.182 0.000 1.931 536 K HA -0.234 4.086 4.320 0.000 0.000 0.126 536 K C 0.749 177.477 176.600 0.214 0.000 1.372 536 K CA 1.989 58.394 56.287 0.195 0.000 0.483 536 K CB -1.726 30.843 32.500 0.114 0.000 0.562 536 K HN 0.391 nan 8.250 nan 0.000 0.923 537 D N 1.065 121.562 120.400 0.161 0.000 2.363 537 D HA -0.016 4.624 4.640 0.000 0.000 0.226 537 D C 0.830 177.173 176.300 0.073 0.000 1.020 537 D CA 0.869 54.959 54.000 0.150 0.000 0.892 537 D CB -0.898 40.032 40.800 0.216 0.000 0.900 537 D HN 0.475 nan 8.370 nan 0.000 0.531 538 N N 0.017 118.744 118.700 0.045 0.000 2.336 538 N HA 0.115 4.855 4.740 0.000 0.000 0.189 538 N C 0.489 175.983 175.510 -0.027 0.000 1.113 538 N CA -0.364 52.685 53.050 -0.003 0.000 0.858 538 N CB 0.544 39.025 38.487 -0.011 0.000 0.970 538 N HN 0.199 nan 8.380 nan 0.000 0.471 539 I N 1.988 122.531 120.570 -0.046 0.000 2.752 539 I HA -0.083 4.087 4.170 0.000 0.000 0.289 539 I C -0.186 175.848 176.117 -0.139 0.000 1.197 539 I CA -0.123 61.089 61.300 -0.147 0.000 1.432 539 I CB 0.594 38.361 38.000 -0.389 0.000 1.359 539 I HN -0.232 nan 8.210 nan 0.000 0.571 540 V N 8.462 128.304 119.914 -0.120 0.000 2.488 540 V HA 0.197 4.317 4.120 0.000 0.000 0.277 540 V C 0.385 176.415 176.094 -0.107 0.000 1.046 540 V CA -0.365 61.883 62.300 -0.086 0.000 0.986 540 V CB 0.789 32.578 31.823 -0.057 0.000 0.989 540 V HN 0.513 nan 8.190 nan 0.000 0.475 541 L N 4.308 125.484 121.223 -0.078 0.000 2.352 541 L HA 0.973 5.314 4.340 0.000 0.000 0.269 541 L C 0.749 177.601 176.870 -0.031 0.000 1.034 541 L CA -0.058 54.740 54.840 -0.070 0.000 0.806 541 L CB 1.444 43.468 42.059 -0.058 0.000 1.244 541 L HN 0.932 nan 8.230 nan 0.000 0.447 547 T N 4.715 119.254 114.554 -0.025 0.000 2.744 547 T HA 0.650 5.000 4.350 0.000 0.000 0.291 547 T C -0.171 174.528 174.700 -0.003 0.000 0.957 547 T CA -0.346 61.745 62.100 -0.015 0.000 1.002 547 T CB 0.592 69.457 68.868 -0.006 0.000 0.919 547 T HN 0.362 nan 8.240 nan 0.000 0.468 548 L N 2.933 124.146 121.223 -0.017 0.000 2.343 548 L HA 0.487 4.827 4.340 0.000 0.000 0.275 548 L C 1.142 177.986 176.870 -0.044 0.000 1.056 548 L CA -0.955 53.880 54.840 -0.008 0.000 0.804 548 L CB 1.303 43.352 42.059 -0.016 0.000 1.203 548 L HN 0.692 nan 8.230 nan 0.000 0.440 549 S N 0.920 116.594 115.700 -0.044 0.000 2.596 549 S HA 0.126 4.597 4.470 0.000 0.000 0.260 549 S C 1.305 175.781 174.600 -0.207 0.000 1.336 549 S CA -0.155 57.990 58.200 -0.092 0.000 0.993 549 S CB 1.196 64.369 63.200 -0.045 0.000 0.923 549 S HN 0.804 nan 8.310 nan 0.000 0.567 550 G N 0.763 109.317 108.800 -0.409 0.000 2.469 550 G HA2 -0.053 3.907 3.960 0.000 0.000 0.219 550 G HA3 -0.053 3.907 3.960 0.000 0.000 0.219 550 G C 1.344 175.984 174.900 -0.434 0.000 1.150 550 G CA 0.679 45.219 45.100 -0.933 0.000 0.763 550 G HN 1.019 nan 8.290 nan 0.000 0.561 551 G N 0.012 108.740 108.800 -0.120 0.000 2.402 551 G HA2 -0.157 3.803 3.960 0.000 0.000 0.216 551 G HA3 -0.157 3.803 3.960 0.000 0.000 0.216 551 G C 1.795 176.698 174.900 0.004 0.000 1.162 551 G CA 1.057 46.187 45.100 0.049 0.000 0.777 551 G HN 0.509 nan 8.290 nan 0.000 0.539 552 Q N -0.315 119.467 119.800 -0.029 0.000 2.050 552 Q HA -0.018 4.322 4.340 0.000 0.000 0.202 552 Q C 2.810 178.781 176.000 -0.049 0.000 0.980 552 Q CA 0.866 56.656 55.803 -0.021 0.000 0.840 552 Q CB -0.162 28.577 28.738 0.001 0.000 0.898 552 Q HN 0.341 nan 8.270 nan 0.000 0.424 553 R N 0.105 120.551 120.500 -0.090 0.000 2.083 553 R HA -0.161 4.179 4.340 0.000 0.000 0.237 553 R C 2.293 178.529 176.300 -0.107 0.000 1.137 553 R CA 1.244 57.277 56.100 -0.110 0.000 0.951 553 R CB -0.409 29.812 30.300 -0.132 0.000 0.851 553 R HN 0.242 nan 8.270 nan 0.000 0.434 554 A N 1.099 123.888 122.820 -0.052 0.000 1.883 554 A HA -0.211 4.110 4.320 0.000 0.000 0.217 554 A C 2.134 179.692 177.584 -0.044 0.000 1.186 554 A CA 1.495 53.527 52.037 -0.009 0.000 0.624 554 A CB -0.418 18.650 19.000 0.113 0.000 0.822 554 A HN 0.281 nan 8.150 nan 0.000 0.444 555 R N -0.865 119.622 120.500 -0.022 0.000 2.090 555 R HA 0.061 4.402 4.340 0.000 0.000 0.228 555 R C 2.002 178.260 176.300 -0.070 0.000 1.110 555 R CA 1.311 57.398 56.100 -0.023 0.000 0.973 555 R CB -0.405 29.896 30.300 0.002 0.000 0.869 555 R HN 0.577 nan 8.270 nan 0.000 0.440 556 I N -0.016 120.497 120.570 -0.094 0.000 2.226 556 I HA -0.283 3.888 4.170 0.000 0.000 0.245 556 I C 2.542 178.529 176.117 -0.216 0.000 1.100 556 I CA 1.147 62.370 61.300 -0.129 0.000 1.374 556 I CB -0.257 37.669 38.000 -0.123 0.000 1.057 556 I HN 0.129 nan 8.210 nan 0.000 0.413 557 S N 0.728 116.257 115.700 -0.286 0.000 2.368 557 S HA -0.161 4.310 4.470 0.000 0.000 0.224 557 S C 1.985 176.411 174.600 -0.291 0.000 1.029 557 S CA 1.147 59.088 58.200 -0.432 0.000 0.988 557 S CB -0.288 62.628 63.200 -0.473 0.000 0.838 557 S HN 0.300 nan 8.310 nan 0.000 0.462 558 L N 2.097 123.204 121.223 -0.192 0.000 2.012 558 L HA 0.035 4.375 4.340 0.000 0.000 0.210 558 L C 2.511 179.331 176.870 -0.084 0.000 1.073 558 L CA 2.254 57.014 54.840 -0.134 0.000 0.748 558 L CB -1.373 40.629 42.059 -0.096 0.000 0.891 558 L HN 0.314 nan 8.230 nan 0.000 0.431 559 A N -0.376 122.398 122.820 -0.076 0.000 1.892 559 A HA -0.313 4.007 4.320 0.000 0.000 0.218 559 A C 2.555 180.153 177.584 0.023 0.000 1.188 559 A CA 2.144 54.161 52.037 -0.033 0.000 0.631 559 A CB -0.775 18.190 19.000 -0.058 0.000 0.822 559 A HN 0.544 nan 8.150 nan 0.000 0.447 560 R N -0.472 119.997 120.500 -0.052 0.000 2.083 560 R HA -0.160 4.180 4.340 0.000 0.000 0.237 560 R C 2.329 178.671 176.300 0.070 0.000 1.137 560 R CA 1.684 57.769 56.100 -0.026 0.000 0.951 560 R CB -0.462 29.685 30.300 -0.255 0.000 0.851 560 R HN 0.460 nan 8.270 nan 0.000 0.434 561 A N 0.042 122.869 122.820 0.011 0.000 1.902 561 A HA -0.088 4.232 4.320 0.000 0.000 0.217 561 A C 2.227 179.952 177.584 0.235 0.000 1.181 561 A CA 1.578 53.677 52.037 0.103 0.000 0.623 561 A CB -0.340 18.678 19.000 0.030 0.000 0.818 561 A HN 0.256 nan 8.150 nan 0.000 0.443 562 V N -1.757 118.241 119.914 0.140 0.000 2.591 562 V HA -0.181 3.939 4.120 0.000 0.000 0.249 562 V C 2.259 178.435 176.094 0.136 0.000 1.053 562 V CA 1.607 63.951 62.300 0.073 0.000 1.068 562 V CB -0.962 30.831 31.823 -0.049 0.000 0.689 562 V HN 0.687 nan 8.190 nan 0.000 0.462 563 Y N 1.788 122.137 120.300 0.082 0.000 2.181 563 Y HA -0.110 4.440 4.550 0.000 0.000 0.288 563 Y C 1.612 177.606 175.900 0.156 0.000 1.146 563 Y CA 1.246 59.408 58.100 0.103 0.000 1.164 563 Y CB -0.075 38.457 38.460 0.120 0.000 0.982 563 Y HN 0.112 nan 8.280 nan 0.000 0.515 564 K N 2.004 122.533 120.400 0.215 0.000 2.511 564 K HA -0.133 4.187 4.320 0.000 0.000 0.280 564 K C -0.746 175.909 176.600 0.091 0.000 1.008 564 K CA 0.386 56.761 56.287 0.147 0.000 1.050 564 K CB 0.086 32.706 32.500 0.199 0.000 0.889 564 K HN 0.164 nan 8.250 nan 0.000 0.484 565 D N 3.346 123.747 120.400 0.002 0.000 2.374 565 D HA 0.275 4.915 4.640 0.000 0.000 0.240 565 D C -1.207 175.102 176.300 0.015 0.000 1.229 565 D CA -0.135 53.884 54.000 0.031 0.000 0.895 565 D CB 0.526 41.314 40.800 -0.020 0.000 1.046 565 D HN 0.549 nan 8.370 nan 0.000 0.498 566 A N 3.280 126.086 122.820 -0.023 0.000 2.430 566 A HA 0.470 4.790 4.320 0.000 0.000 0.300 566 A C 0.402 177.886 177.584 -0.165 0.000 1.124 566 A CA -0.690 51.203 52.037 -0.240 0.000 0.766 566 A CB 1.321 19.938 19.000 -0.639 0.000 1.328 566 A HN 0.463 nan 8.150 nan 0.000 0.424 567 D N -0.750 119.568 120.400 -0.135 0.000 2.346 567 D HA 0.191 4.831 4.640 0.000 0.000 0.206 567 D C -0.472 175.818 176.300 -0.017 0.000 1.001 567 D CA 0.897 54.883 54.000 -0.023 0.000 0.871 567 D CB 0.657 41.462 40.800 0.010 0.000 0.943 567 D HN 0.220 nan 8.370 nan 0.000 0.518 568 L N 0.323 121.449 121.223 -0.162 0.000 2.543 568 L HA 0.306 4.646 4.340 0.000 0.000 0.265 568 L C -2.168 174.562 176.870 -0.232 0.000 0.945 568 L CA -0.826 53.973 54.840 -0.069 0.000 0.869 568 L CB 1.630 43.678 42.059 -0.020 0.000 1.294 568 L HN -0.243 nan 8.230 nan 0.000 0.405 569 Y N 5.386 125.717 120.300 0.052 0.000 2.328 569 Y HA 0.650 5.200 4.550 0.000 0.000 0.337 569 Y C -0.493 175.445 175.900 0.064 0.000 0.966 569 Y CA -0.587 57.546 58.100 0.056 0.000 1.136 569 Y CB 1.768 40.246 38.460 0.029 0.000 1.170 569 Y HN 0.397 nan 8.280 nan 0.000 0.470 570 L N 5.945 127.298 121.223 0.216 0.000 2.294 570 L HA 0.487 4.827 4.340 0.000 0.000 0.283 570 L C -0.961 176.028 176.870 0.198 0.000 1.015 570 L CA -0.475 54.497 54.840 0.219 0.000 0.831 570 L CB 0.860 43.088 42.059 0.281 0.000 1.217 570 L HN 0.516 nan 8.230 nan 0.000 0.420 571 L N 3.164 124.444 121.223 0.096 0.000 2.301 571 L HA 0.367 4.707 4.340 0.000 0.000 0.278 571 L C -0.456 176.380 176.870 -0.057 0.000 1.022 571 L CA -0.391 54.430 54.840 -0.032 0.000 0.854 571 L CB 1.458 43.473 42.059 -0.073 0.000 1.226 571 L HN 0.459 nan 8.230 nan 0.000 0.429 572 D N 2.691 123.039 120.400 -0.087 0.000 2.456 572 D HA 0.144 4.784 4.640 0.000 0.000 0.219 572 D C 0.243 176.449 176.300 -0.158 0.000 1.126 572 D CA -0.007 53.962 54.000 -0.051 0.000 0.890 572 D CB 0.761 41.599 40.800 0.065 0.000 1.025 572 D HN 0.474 nan 8.370 nan 0.000 0.511 573 S N 4.112 119.727 115.700 -0.142 0.000 3.405 573 S HA -0.125 4.346 4.470 0.000 0.000 0.373 573 S C -1.575 172.861 174.600 -0.273 0.000 0.939 573 S CA 0.246 58.349 58.200 -0.163 0.000 1.295 573 S CB -0.706 62.417 63.200 -0.129 0.000 0.919 573 S HN 0.607 nan 8.310 nan 0.000 0.535 574 P HA 0.077 nan 4.420 nan 0.000 0.245 574 P C 0.418 177.411 177.300 -0.512 0.000 1.212 574 P CA 0.573 63.327 63.100 -0.577 0.000 0.774 574 P CB -0.113 31.138 31.700 -0.749 0.000 0.999 575 F N 0.277 120.232 119.950 0.009 0.000 2.668 575 F HA 0.386 4.913 4.527 0.000 0.000 0.297 575 F C 1.708 177.521 175.800 0.022 0.000 1.124 575 F CA -1.199 56.818 58.000 0.029 0.000 1.353 575 F CB -0.813 38.218 39.000 0.052 0.000 0.992 575 F HN -0.172 nan 8.300 nan 0.000 0.524 576 G N -1.105 107.753 108.800 0.098 0.000 2.321 576 G HA2 0.054 4.014 3.960 0.000 0.000 0.237 576 G HA3 0.054 4.014 3.960 0.000 0.000 0.237 576 G C -0.062 174.945 174.900 0.178 0.000 1.282 576 G CA 0.235 45.347 45.100 0.019 0.000 0.886 576 G HN 0.576 nan 8.290 nan 0.000 0.528 577 Y N -1.814 118.521 120.300 0.058 0.000 4.929 577 Y HA -0.221 4.329 4.550 0.000 0.000 0.253 577 Y C 1.096 177.026 175.900 0.049 0.000 0.946 577 Y CA 0.635 58.765 58.100 0.049 0.000 1.905 577 Y CB -2.082 36.404 38.460 0.044 0.000 1.400 577 Y HN 0.468 nan 8.280 nan 0.000 0.531 578 L N 2.158 123.485 121.223 0.173 0.000 2.325 578 L HA 0.380 4.720 4.340 0.000 0.000 0.279 578 L C 0.620 177.530 176.870 0.067 0.000 1.054 578 L CA -0.834 54.081 54.840 0.125 0.000 0.804 578 L CB 0.698 42.841 42.059 0.141 0.000 1.200 578 L HN 0.072 nan 8.230 nan 0.000 0.436 579 D N 1.431 121.856 120.400 0.041 0.000 2.398 579 D HA 0.072 4.712 4.640 0.000 0.000 0.247 579 D C 0.960 177.252 176.300 -0.014 0.000 1.227 579 D CA -0.600 53.408 54.000 0.012 0.000 0.980 579 D CB 0.787 41.593 40.800 0.010 0.000 1.106 579 D HN 0.153 nan 8.370 nan 0.000 0.493 580 V N -0.249 119.648 119.914 -0.028 0.000 2.332 580 V HA -0.209 3.912 4.120 0.000 0.000 0.248 580 V C 2.247 178.306 176.094 -0.058 0.000 1.055 580 V CA 1.730 63.999 62.300 -0.052 0.000 1.038 580 V CB -0.812 30.980 31.823 -0.053 0.000 0.651 580 V HN 0.530 nan 8.190 nan 0.000 0.450 581 L N -0.112 121.086 121.223 -0.041 0.000 2.072 581 L HA -0.100 4.241 4.340 0.000 0.000 0.205 581 L C 2.456 179.299 176.870 -0.045 0.000 1.079 581 L CA 2.387 57.203 54.840 -0.040 0.000 0.752 581 L CB -0.984 41.058 42.059 -0.029 0.000 0.906 581 L HN 0.342 nan 8.230 nan 0.000 0.436 582 T N -0.637 113.895 114.554 -0.036 0.000 2.746 582 T HA -0.233 4.117 4.350 0.000 0.000 0.267 582 T C 1.703 176.360 174.700 -0.072 0.000 1.039 582 T CA 1.613 63.694 62.100 -0.032 0.000 1.142 582 T CB -0.216 68.650 68.868 -0.002 0.000 0.866 582 T HN 0.517 nan 8.240 nan 0.000 0.444 583 E N 1.217 121.352 120.200 -0.109 0.000 2.058 583 E HA -0.210 4.140 4.350 0.000 0.000 0.194 583 E C 2.163 178.570 176.600 -0.322 0.000 0.997 583 E CA 1.230 57.453 56.400 -0.296 0.000 0.801 583 E CB -0.040 29.514 29.700 -0.244 0.000 0.746 583 E HN 0.393 nan 8.360 nan 0.000 0.450 584 K N 0.193 120.503 120.400 -0.150 0.000 2.044 584 K HA -0.206 4.115 4.320 0.000 0.000 0.210 584 K C 2.201 178.786 176.600 -0.026 0.000 1.049 584 K CA 1.965 58.220 56.287 -0.053 0.000 0.927 584 K CB -0.099 32.379 32.500 -0.036 0.000 0.713 584 K HN 0.241 nan 8.250 nan 0.000 0.443 585 E N 0.365 120.533 120.200 -0.053 0.000 2.106 585 E HA -0.127 4.223 4.350 0.000 0.000 0.192 585 E C 1.993 178.562 176.600 -0.052 0.000 0.984 585 E CA 0.936 57.311 56.400 -0.042 0.000 0.806 585 E CB 0.015 29.692 29.700 -0.039 0.000 0.750 585 E HN 0.298 nan 8.360 nan 0.000 0.458 586 I N 0.219 120.748 120.570 -0.069 0.000 2.500 586 I HA -0.152 4.018 4.170 0.000 0.000 0.252 586 I C 2.142 178.252 176.117 -0.011 0.000 1.142 586 I CA 0.367 61.654 61.300 -0.022 0.000 1.451 586 I CB -0.119 37.916 38.000 0.059 0.000 1.093 586 I HN 0.074 nan 8.210 nan 0.000 0.430 587 F N 2.454 122.201 119.950 -0.339 0.000 2.091 587 F HA -0.340 4.187 4.527 0.000 0.000 0.299 587 F C 2.515 178.224 175.800 -0.151 0.000 1.103 587 F CA 2.264 60.084 58.000 -0.300 0.000 1.228 587 F CB 0.019 38.675 39.000 -0.574 0.000 0.984 587 F HN 0.012 nan 8.300 nan 0.000 0.477 588 E N 0.572 120.662 120.200 -0.184 0.000 2.047 588 E HA -0.196 4.154 4.350 0.000 0.000 0.191 588 E C 2.245 178.720 176.600 -0.209 0.000 0.987 588 E CA 2.088 58.348 56.400 -0.233 0.000 0.799 588 E CB -0.518 29.130 29.700 -0.086 0.000 0.752 588 E HN 0.451 nan 8.360 nan 0.000 0.449 589 S N -1.075 114.546 115.700 -0.133 0.000 2.406 589 S HA -0.108 4.363 4.470 0.000 0.000 0.228 589 S C 2.395 176.922 174.600 -0.123 0.000 1.020 589 S CA 0.837 58.971 58.200 -0.109 0.000 0.965 589 S CB -0.647 62.507 63.200 -0.076 0.000 0.798 589 S HN 0.455 nan 8.310 nan 0.000 0.488 590 C N 0.466 119.694 119.300 -0.120 0.000 2.664 590 C HA 0.333 4.793 4.460 0.000 0.000 0.285 590 C C 2.649 177.533 174.990 -0.177 0.000 1.386 590 C CA 0.490 59.441 59.018 -0.111 0.000 1.753 590 C CB -0.857 26.867 27.740 -0.026 0.000 2.115 590 C HN 0.447 nan 8.230 nan 0.000 0.577 591 V N 0.443 120.224 119.914 -0.222 0.000 2.453 591 V HA -0.165 3.955 4.120 0.000 0.000 0.247 591 V C 2.425 178.296 176.094 -0.372 0.000 1.048 591 V CA 2.289 64.415 62.300 -0.290 0.000 1.049 591 V CB -0.775 30.877 31.823 -0.285 0.000 0.672 591 V HN 0.760 nan 8.190 nan 0.000 0.457 592 C N -1.076 117.932 119.300 -0.486 0.000 2.519 592 C HA -0.013 4.447 4.460 0.000 0.000 0.281 592 C C 2.928 177.781 174.990 -0.228 0.000 1.331 592 C CA 0.436 59.223 59.018 -0.385 0.000 1.725 592 C CB -0.379 27.088 27.740 -0.456 0.000 2.079 592 C HN 0.509 nan 8.230 nan 0.000 0.496 593 K N 0.336 120.616 120.400 -0.201 0.000 2.054 593 K HA 0.132 4.453 4.320 0.000 0.000 0.207 593 K C 1.760 178.287 176.600 -0.121 0.000 1.031 593 K CA 0.578 56.784 56.287 -0.135 0.000 0.952 593 K CB -1.295 31.138 32.500 -0.113 0.000 0.775 593 K HN 0.357 nan 8.250 nan 0.000 0.447 594 L N 1.073 122.219 121.223 -0.129 0.000 2.042 594 L HA 0.040 4.380 4.340 0.000 0.000 0.210 594 L C 1.960 178.743 176.870 -0.145 0.000 1.076 594 L CA 1.975 56.743 54.840 -0.121 0.000 0.749 594 L CB -0.492 41.492 42.059 -0.125 0.000 0.893 594 L HN 0.286 nan 8.230 nan 0.000 0.432 595 M N -1.577 117.910 119.600 -0.188 0.000 2.551 595 M HA 0.198 4.678 4.480 0.000 0.000 0.252 595 M C 1.823 178.031 176.300 -0.153 0.000 1.219 595 M CA 0.369 55.532 55.300 -0.228 0.000 0.978 595 M CB -0.094 32.309 32.600 -0.327 0.000 1.533 595 M HN 0.263 nan 8.290 nan 0.000 0.474 596 A N 1.776 124.525 122.820 -0.119 0.000 1.940 596 A HA -0.213 4.108 4.320 0.000 0.000 0.221 596 A C 1.387 178.940 177.584 -0.051 0.000 1.190 596 A CA 2.099 54.084 52.037 -0.087 0.000 0.647 596 A CB -0.666 18.291 19.000 -0.071 0.000 0.821 596 A HN 0.651 nan 8.150 nan 0.000 0.457 597 N N -0.766 117.912 118.700 -0.036 0.000 2.389 597 N HA 0.151 4.891 4.740 0.000 0.000 0.260 597 N C -0.865 174.658 175.510 0.021 0.000 1.191 597 N CA -0.142 52.905 53.050 -0.004 0.000 0.885 597 N CB 0.664 39.152 38.487 0.002 0.000 1.162 597 N HN 0.164 nan 8.380 nan 0.000 0.512 598 K N 0.532 120.942 120.400 0.016 0.000 2.156 598 K HA 0.349 4.669 4.320 0.000 0.000 0.254 598 K C -0.183 176.481 176.600 0.107 0.000 0.950 598 K CA -0.431 55.907 56.287 0.085 0.000 0.849 598 K CB 1.270 33.801 32.500 0.052 0.000 1.100 598 K HN -0.063 nan 8.250 nan 0.000 0.434 599 T N 3.416 118.065 114.554 0.159 0.000 2.799 599 T HA 0.255 4.605 4.350 0.000 0.000 0.296 599 T C 0.137 174.949 174.700 0.187 0.000 0.947 599 T CA -0.166 62.019 62.100 0.143 0.000 1.141 599 T CB 0.139 69.085 68.868 0.129 0.000 0.891 599 T HN 0.232 nan 8.240 nan 0.000 0.533 600 R N 2.576 123.156 120.500 0.133 0.000 2.575 600 R HA 0.592 4.933 4.340 0.000 0.000 0.293 600 R C -0.860 175.494 176.300 0.091 0.000 0.983 600 R CA -0.605 55.574 56.100 0.130 0.000 0.887 600 R CB 1.913 32.256 30.300 0.072 0.000 1.184 600 R HN 0.562 nan 8.270 nan 0.000 0.445 601 I N 3.937 124.559 120.570 0.087 0.000 2.389 601 I HA 0.311 4.481 4.170 0.000 0.000 0.288 601 I C -1.125 175.026 176.117 0.057 0.000 0.999 601 I CA -0.961 60.363 61.300 0.041 0.000 1.129 601 I CB 1.745 39.742 38.000 -0.004 0.000 1.288 601 I HN 0.295 nan 8.210 nan 0.000 0.444 602 L N 8.409 129.666 121.223 0.057 0.000 2.319 602 L HA 0.517 4.857 4.340 0.000 0.000 0.281 602 L C -0.690 176.218 176.870 0.063 0.000 1.005 602 L CA -0.435 54.445 54.840 0.067 0.000 0.828 602 L CB 1.634 43.767 42.059 0.124 0.000 1.227 602 L HN 0.287 nan 8.230 nan 0.000 0.415 603 V N 4.730 124.668 119.914 0.040 0.000 2.455 603 V HA 0.554 4.675 4.120 0.000 0.000 0.273 603 V C 0.452 176.581 176.094 0.058 0.000 1.045 603 V CA 0.123 62.448 62.300 0.042 0.000 0.976 603 V CB 0.775 32.614 31.823 0.027 0.000 0.993 603 V HN 0.919 nan 8.190 nan 0.000 0.475 604 T N 2.414 117.019 114.554 0.084 0.000 2.853 604 T HA 0.383 4.734 4.350 0.000 0.000 0.311 604 T C 0.387 175.120 174.700 0.055 0.000 1.307 604 T CA 0.158 62.329 62.100 0.118 0.000 1.019 604 T CB 1.940 70.963 68.868 0.258 0.000 1.264 604 T HN 0.735 nan 8.240 nan 0.000 0.497 605 S N 1.347 117.052 115.700 0.009 0.000 2.629 605 S HA 0.414 4.884 4.470 0.000 0.000 0.236 605 S C 0.046 174.583 174.600 -0.105 0.000 1.010 605 S CA -0.446 57.734 58.200 -0.033 0.000 0.981 605 S CB -0.020 63.161 63.200 -0.031 0.000 0.919 605 S HN 0.443 nan 8.310 nan 0.000 0.514 606 K N 1.211 121.482 120.400 -0.215 0.000 2.234 606 K HA 0.489 4.809 4.320 0.000 0.000 0.277 606 K C 0.639 177.058 176.600 -0.302 0.000 1.038 606 K CA -0.452 55.592 56.287 -0.404 0.000 0.888 606 K CB 1.109 33.014 32.500 -0.992 0.000 1.091 606 K HN 0.035 nan 8.250 nan 0.000 0.467 607 M N 2.105 121.591 119.600 -0.190 0.000 2.149 607 M HA -0.166 4.315 4.480 0.000 0.000 0.261 607 M C 0.745 176.926 176.300 -0.197 0.000 1.064 607 M CA 1.819 57.065 55.300 -0.091 0.000 1.102 607 M CB -0.040 32.554 32.600 -0.009 0.000 1.369 607 M HN 0.680 nan 8.290 nan 0.000 0.408 608 E N -1.335 118.706 120.200 -0.265 0.000 2.153 608 E HA -0.199 4.152 4.350 0.000 0.000 0.194 608 E C 1.803 178.286 176.600 -0.195 0.000 0.988 608 E CA 1.724 57.979 56.400 -0.242 0.000 0.811 608 E CB -0.498 29.076 29.700 -0.210 0.000 0.746 608 E HN 0.705 nan 8.360 nan 0.000 0.466 609 H N -0.556 118.258 119.070 -0.425 0.000 2.363 609 H HA -0.039 4.517 4.556 0.000 0.000 0.301 609 H C 1.716 176.950 175.328 -0.157 0.000 1.074 609 H CA 0.460 56.209 56.048 -0.497 0.000 1.354 609 H CB 0.075 29.473 29.762 -0.606 0.000 1.397 609 H HN 0.032 nan 8.280 nan 0.000 0.516 610 L N 0.963 122.176 121.223 -0.017 0.000 2.127 610 L HA -0.205 4.135 4.340 0.000 0.000 0.211 610 L C 2.582 179.359 176.870 -0.156 0.000 1.089 610 L CA 1.409 56.265 54.840 0.026 0.000 0.757 610 L CB -0.530 41.617 42.059 0.148 0.000 0.899 610 L HN 0.011 nan 8.230 nan 0.000 0.434 611 K N -0.776 119.302 120.400 -0.537 0.000 2.148 611 K HA -0.092 4.228 4.320 0.000 0.000 0.204 611 K C 2.032 178.460 176.600 -0.287 0.000 1.050 611 K CA 0.991 56.748 56.287 -0.882 0.000 0.942 611 K CB -0.158 31.819 32.500 -0.872 0.000 0.724 611 K HN 0.339 nan 8.250 nan 0.000 0.446 612 K N -0.348 120.011 120.400 -0.068 0.000 2.400 612 K HA 0.265 4.586 4.320 0.000 0.000 0.194 612 K C 0.813 177.464 176.600 0.084 0.000 1.033 612 K CA 0.435 56.759 56.287 0.061 0.000 1.021 612 K CB 0.258 32.892 32.500 0.224 0.000 0.808 612 K HN 0.338 nan 8.250 nan 0.000 0.505 613 A N 1.831 124.708 122.820 0.096 0.000 2.407 613 A HA 0.045 4.366 4.320 0.000 0.000 0.248 613 A C 0.633 178.274 177.584 0.095 0.000 1.082 613 A CA -0.195 51.908 52.037 0.111 0.000 0.785 613 A CB 0.358 19.438 19.000 0.133 0.000 1.020 613 A HN 0.091 nan 8.150 nan 0.000 0.489 614 D N 0.432 120.882 120.400 0.084 0.000 2.149 614 D HA 0.006 4.646 4.640 0.000 0.000 0.201 614 D C 0.196 176.540 176.300 0.072 0.000 0.972 614 D CA 1.273 55.318 54.000 0.074 0.000 0.835 614 D CB 0.251 41.091 40.800 0.067 0.000 0.966 614 D HN 0.343 nan 8.370 nan 0.000 0.476 615 K N 0.251 120.700 120.400 0.082 0.000 2.477 615 K HA 0.561 4.881 4.320 0.000 0.000 0.255 615 K C -0.607 176.058 176.600 0.108 0.000 0.952 615 K CA -0.641 55.678 56.287 0.053 0.000 0.826 615 K CB 2.883 35.431 32.500 0.080 0.000 1.331 615 K HN -0.107 nan 8.250 nan 0.000 0.437 616 I N 2.071 122.714 120.570 0.121 0.000 2.498 616 I HA 0.334 4.504 4.170 0.000 0.000 0.290 616 I C -0.994 175.287 176.117 0.273 0.000 1.032 616 I CA -1.152 60.285 61.300 0.229 0.000 1.073 616 I CB 1.920 40.135 38.000 0.359 0.000 1.251 616 I HN 0.231 nan 8.210 nan 0.000 0.426 617 L N 7.936 129.309 121.223 0.250 0.000 2.325 617 L HA 0.622 4.962 4.340 0.000 0.000 0.281 617 L C -1.002 176.022 176.870 0.255 0.000 1.004 617 L CA -0.104 54.897 54.840 0.268 0.000 0.823 617 L CB 1.196 43.332 42.059 0.128 0.000 1.236 617 L HN 0.410 nan 8.230 nan 0.000 0.415 618 I N 6.278 127.055 120.570 0.344 0.000 2.362 618 I HA 0.352 4.522 4.170 0.000 0.000 0.289 618 I C -0.615 175.684 176.117 0.303 0.000 0.994 618 I CA -0.515 60.979 61.300 0.323 0.000 1.158 618 I CB 1.315 39.571 38.000 0.427 0.000 1.315 618 I HN 0.457 nan 8.210 nan 0.000 0.451 619 L N 5.893 127.244 121.223 0.214 0.000 2.325 619 L HA 0.484 4.824 4.340 0.000 0.000 0.279 619 L C -0.627 176.373 176.870 0.217 0.000 1.054 619 L CA -0.651 54.305 54.840 0.193 0.000 0.804 619 L CB 1.194 43.325 42.059 0.120 0.000 1.200 619 L HN 0.554 nan 8.230 nan 0.000 0.436 620 H N 2.095 121.228 119.070 0.105 0.000 3.018 620 H HA 0.189 4.745 4.556 0.000 0.000 0.334 620 H C -0.739 174.625 175.328 0.059 0.000 0.983 620 H CA -0.574 55.511 56.048 0.061 0.000 1.363 620 H CB 0.946 30.737 29.762 0.048 0.000 1.668 620 H HN 0.675 nan 8.280 nan 0.000 0.513 621 E N 3.702 123.678 120.200 -0.375 0.000 2.328 621 E HA -0.290 4.060 4.350 0.000 0.000 0.233 621 E C 0.973 177.528 176.600 -0.076 0.000 1.219 621 E CA 0.858 57.114 56.400 -0.240 0.000 0.717 621 E CB -1.407 28.117 29.700 -0.294 0.000 1.210 621 E HN 1.188 nan 8.360 nan 0.000 0.381 622 G N -1.075 107.706 108.800 -0.032 0.000 2.234 622 G HA2 -0.372 3.588 3.960 0.000 0.000 0.260 622 G HA3 -0.372 3.588 3.960 0.000 0.000 0.260 622 G C 0.402 175.305 174.900 0.006 0.000 0.987 622 G CA 0.419 45.510 45.100 -0.016 0.000 0.625 622 G HN 0.417 nan 8.290 nan 0.000 0.532 623 S N -0.365 115.363 115.700 0.046 0.000 2.617 623 S HA 0.634 5.104 4.470 0.000 0.000 0.283 623 S C 0.461 175.138 174.600 0.128 0.000 1.189 623 S CA 0.407 58.651 58.200 0.074 0.000 1.036 623 S CB 1.682 64.940 63.200 0.097 0.000 1.014 623 S HN 0.802 nan 8.310 nan 0.000 0.522 624 S N 1.503 117.269 115.700 0.110 0.000 2.443 624 S HA 0.104 4.574 4.470 0.000 0.000 0.284 624 S C 0.590 175.306 174.600 0.193 0.000 1.206 624 S CA -0.340 57.947 58.200 0.144 0.000 1.074 624 S CB -0.325 62.926 63.200 0.086 0.000 0.963 624 S HN 0.733 nan 8.310 nan 0.000 0.501 625 Y N 5.936 126.329 120.300 0.155 0.000 2.243 625 Y HA 0.264 4.814 4.550 0.000 0.000 0.293 625 Y C 0.108 176.152 175.900 0.241 0.000 1.124 625 Y CA 0.832 59.032 58.100 0.166 0.000 1.159 625 Y CB 0.267 38.819 38.460 0.153 0.000 1.008 625 Y HN 0.702 nan 8.280 nan 0.000 0.527 626 F N 0.064 120.063 119.950 0.083 0.000 2.635 626 F HA 0.360 4.887 4.527 0.000 0.000 0.314 626 F C -2.290 173.617 175.800 0.178 0.000 1.119 626 F CA -1.489 56.522 58.000 0.019 0.000 1.000 626 F CB 1.000 40.019 39.000 0.032 0.000 1.278 626 F HN -0.162 nan 8.300 nan 0.000 0.446 627 Y N 5.165 124.931 120.300 -0.890 0.000 2.346 627 Y HA 0.789 5.339 4.550 0.000 0.000 0.332 627 Y C -0.451 174.811 175.900 -1.063 0.000 0.985 627 Y CA -0.230 57.450 58.100 -0.699 0.000 1.112 627 Y CB 1.663 39.970 38.460 -0.254 0.000 1.170 627 Y HN 1.029 nan 8.280 nan 0.000 0.447 628 G N 2.357 110.343 108.800 -1.358 0.000 2.367 628 G HA2 0.339 4.300 3.960 0.000 0.000 0.272 628 G HA3 0.339 4.300 3.960 0.000 0.000 0.272 628 G C -0.964 173.844 174.900 -0.154 0.000 1.271 628 G CA -0.308 44.301 45.100 -0.818 0.000 0.893 628 G HN 0.868 nan 8.290 nan 0.000 0.485 629 T N -1.834 112.762 114.554 0.070 0.000 2.881 629 T HA 0.537 4.887 4.350 0.000 0.000 0.278 629 T C 1.103 175.964 174.700 0.268 0.000 0.982 629 T CA 0.243 62.434 62.100 0.152 0.000 0.989 629 T CB 1.528 70.452 68.868 0.095 0.000 1.058 629 T HN 0.867 nan 8.240 nan 0.000 0.529 630 F N 1.495 121.500 119.950 0.090 0.000 2.134 630 F HA -0.058 4.469 4.527 0.000 0.000 0.299 630 F C 2.731 178.535 175.800 0.007 0.000 1.097 630 F CA 2.105 60.130 58.000 0.042 0.000 1.264 630 F CB -0.716 38.302 39.000 0.030 0.000 1.001 630 F HN 0.740 nan 8.300 nan 0.000 0.479 631 S N -0.171 115.563 115.700 0.058 0.000 2.359 631 S HA -0.271 4.199 4.470 0.000 0.000 0.224 631 S C 1.857 176.389 174.600 -0.114 0.000 1.035 631 S CA 1.532 59.702 58.200 -0.049 0.000 1.018 631 S CB -1.009 62.215 63.200 0.040 0.000 0.876 631 S HN 0.610 nan 8.310 nan 0.000 0.448 632 E N 0.982 121.176 120.200 -0.010 0.000 2.085 632 E HA -0.127 4.223 4.350 0.000 0.000 0.194 632 E C 2.068 178.603 176.600 -0.108 0.000 0.994 632 E CA 1.273 57.702 56.400 0.048 0.000 0.801 632 E CB -0.359 29.474 29.700 0.221 0.000 0.743 632 E HN 0.442 nan 8.360 nan 0.000 0.453 633 L N 1.260 122.257 121.223 -0.377 0.000 2.056 633 L HA -0.227 4.113 4.340 0.000 0.000 0.207 633 L C 2.523 179.029 176.870 -0.607 0.000 1.078 633 L CA 2.590 56.883 54.840 -0.911 0.000 0.749 633 L CB -1.111 40.349 42.059 -0.998 0.000 0.901 633 L HN 0.131 nan 8.230 nan 0.000 0.433 634 Q N 0.728 120.151 119.800 -0.628 0.000 1.967 634 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 634 Q C 1.337 177.168 176.000 -0.282 0.000 0.985 634 Q CA 1.641 57.134 55.803 -0.518 0.000 0.839 634 Q CB -1.936 26.451 28.738 -0.586 0.000 0.906 634 Q HN 0.840 nan 8.270 nan 0.000 0.423 635 N N 0.228 118.802 118.700 -0.210 0.000 3.178 635 N HA 0.468 5.208 4.740 0.000 0.000 0.300 635 N C -0.274 175.172 175.510 -0.106 0.000 1.242 635 N CA 0.727 53.702 53.050 -0.124 0.000 1.192 635 N CB -0.123 38.317 38.487 -0.078 0.000 1.463 635 N HN 0.823 nan 8.380 nan 0.000 0.539 636 L N 0.000 121.147 121.223 -0.126 0.000 2.949 636 L HA 0.000 4.340 4.340 0.000 0.000 0.249 636 L CA 0.000 54.780 54.840 -0.100 0.000 0.813 636 L CB 0.000 41.975 42.059 -0.140 0.000 0.961 636 L HN 0.000 nan 8.230 nan 0.000 0.502