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 1z0c_1_A DATA FIRST_RESID 416 DATA SEQUENCE YKLFITEGYE VGRVNGLAVI GESAGIVLPI IAEVTPSMXX XEGRVIATGR DATA SEQUENCE LQEIAREAVM NVSAIIKKYT GRDISNMDVH IQFVGTYEGV EGASASISIA DATA SEQUENCE TAVISAIEGI PVDQSVAMTG SLSVKGEVLP VGGVTQKIEA AIQAGLKKVI DATA SEQUENCE IPKDNIDDVL LDAEHEGKIE VIPVSRINEV LEHVLEDGKK KNRLMSKFKE DATA SEQUENCE LEL 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 416 Y HA 0.000 nan 4.550 nan 0.000 0.201 416 Y C 0.000 175.823 175.900 -0.129 0.000 1.272 416 Y CA 0.000 58.053 58.100 -0.078 0.000 1.940 416 Y CB 0.000 38.426 38.460 -0.056 0.000 1.050 417 K N 1.012 121.320 120.400 -0.153 0.000 2.435 417 K HA 0.582 4.904 4.320 0.004 0.000 0.251 417 K C -0.283 176.194 176.600 -0.204 0.000 0.954 417 K CA -0.908 55.127 56.287 -0.421 0.000 0.820 417 K CB 2.324 34.401 32.500 -0.704 0.000 1.292 417 K HN 0.798 nan 8.250 nan 0.000 0.436 418 L N 1.758 122.853 121.223 -0.214 0.000 2.446 418 L HA 0.161 4.504 4.340 0.004 0.000 0.219 418 L C 0.293 177.221 176.870 0.098 0.000 1.116 418 L CA 0.405 55.284 54.840 0.065 0.000 0.844 418 L CB -0.078 42.116 42.059 0.226 0.000 0.970 418 L HN 0.493 nan 8.230 nan 0.000 0.457 419 F N -1.081 118.897 119.950 0.048 0.000 2.483 419 F HA 0.642 5.171 4.527 0.003 0.000 0.329 419 F C -0.102 175.708 175.800 0.017 0.000 1.064 419 F CA -1.435 56.579 58.000 0.024 0.000 0.986 419 F CB 0.582 39.583 39.000 0.002 0.000 1.218 419 F HN -0.303 nan 8.300 nan 0.000 0.484 420 I N 1.328 122.010 120.570 0.187 0.000 2.428 420 I HA 0.263 4.435 4.170 0.004 0.000 0.296 420 I C 0.590 176.800 176.117 0.155 0.000 0.985 420 I CA -0.469 60.890 61.300 0.098 0.000 1.260 420 I CB 2.142 40.176 38.000 0.057 0.000 1.389 420 I HN 0.949 nan 8.210 nan 0.000 0.484 421 T N -0.078 114.541 114.554 0.108 0.000 3.040 421 T HA 0.371 4.723 4.350 0.004 0.000 0.266 421 T C 0.325 175.041 174.700 0.026 0.000 1.005 421 T CA -0.189 61.977 62.100 0.110 0.000 0.906 421 T CB 0.265 69.223 68.868 0.150 0.000 1.082 421 T HN 0.588 nan 8.240 nan 0.000 0.531 422 E N -0.054 120.146 120.200 0.001 0.000 2.392 422 E HA 0.534 4.886 4.350 0.004 0.000 0.279 422 E C -0.175 176.398 176.600 -0.046 0.000 0.964 422 E CA -0.593 55.787 56.400 -0.033 0.000 0.777 422 E CB 2.248 31.945 29.700 -0.005 0.000 1.249 422 E HN 0.427 nan 8.360 nan 0.000 0.449 423 G N 0.492 109.241 108.800 -0.086 0.000 2.698 423 G HA2 -0.237 3.725 3.960 0.004 0.000 0.225 423 G HA3 -0.237 3.725 3.960 0.004 0.000 0.225 423 G C -1.546 173.248 174.900 -0.177 0.000 1.345 423 G CA -0.691 44.398 45.100 -0.019 0.000 0.871 423 G HN 0.363 nan 8.290 nan 0.000 0.540 424 Y N 0.300 120.612 120.300 0.020 0.000 2.462 424 Y HA 0.699 5.251 4.550 0.004 0.000 0.346 424 Y C 0.264 176.174 175.900 0.017 0.000 0.976 424 Y CA -0.672 57.439 58.100 0.018 0.000 1.044 424 Y CB 2.458 40.927 38.460 0.014 0.000 1.230 424 Y HN 0.526 nan 8.280 nan 0.000 0.455 425 E N 1.701 121.994 120.200 0.155 0.000 2.321 425 E HA 0.323 4.675 4.350 0.004 0.000 0.278 425 E C -1.407 175.243 176.600 0.085 0.000 0.902 425 E CA -0.722 55.734 56.400 0.094 0.000 0.758 425 E CB 2.896 32.629 29.700 0.054 0.000 1.213 425 E HN 0.340 nan 8.360 nan 0.000 0.426 426 V N 1.285 121.238 119.914 0.065 0.000 2.614 426 V HA 0.354 4.477 4.120 0.004 0.000 0.291 426 V C 1.429 177.545 176.094 0.036 0.000 1.049 426 V CA 1.280 63.611 62.300 0.052 0.000 1.038 426 V CB 0.884 32.730 31.823 0.039 0.000 0.980 426 V HN 1.011 nan 8.190 nan 0.000 0.481 427 G N 4.090 112.909 108.800 0.032 0.000 2.159 427 G HA2 -0.274 3.689 3.960 0.004 0.000 0.256 427 G HA3 -0.274 3.689 3.960 0.004 0.000 0.256 427 G C 0.241 175.146 174.900 0.008 0.000 0.977 427 G CA 0.519 45.629 45.100 0.018 0.000 0.652 427 G HN 0.769 nan 8.290 nan 0.000 0.531 428 R N -0.475 120.034 120.500 0.016 0.000 2.561 428 R HA 0.685 5.027 4.340 0.004 0.000 0.297 428 R C -1.060 175.243 176.300 0.006 0.000 0.969 428 R CA -0.555 55.551 56.100 0.010 0.000 0.879 428 R CB 2.034 32.347 30.300 0.022 0.000 1.178 428 R HN 0.178 nan 8.270 nan 0.000 0.445 429 V N 3.678 123.590 119.914 -0.003 0.000 2.760 429 V HA 0.313 4.435 4.120 0.004 0.000 0.309 429 V C -0.860 175.228 176.094 -0.010 0.000 1.077 429 V CA -1.163 61.131 62.300 -0.010 0.000 0.910 429 V CB 2.271 34.085 31.823 -0.016 0.000 1.008 429 V HN 0.768 nan 8.190 nan 0.000 0.424 430 N N 3.471 122.158 118.700 -0.023 0.000 2.448 430 N HA 0.294 5.037 4.740 0.004 0.000 0.250 430 N C 0.373 175.845 175.510 -0.063 0.000 1.136 430 N CA 0.195 53.216 53.050 -0.049 0.000 0.953 430 N CB 1.631 40.067 38.487 -0.085 0.000 1.251 430 N HN 0.930 nan 8.380 nan 0.000 0.502 431 G N 0.845 109.619 108.800 -0.042 0.000 2.580 431 G HA2 0.581 4.544 3.960 0.004 0.000 0.278 431 G HA3 0.581 4.544 3.960 0.004 0.000 0.278 431 G C -0.265 174.591 174.900 -0.075 0.000 1.212 431 G CA -0.448 44.629 45.100 -0.038 0.000 0.939 431 G HN 0.430 nan 8.290 nan 0.000 0.513 432 L N -0.210 120.974 121.223 -0.066 0.000 2.381 432 L HA 0.755 5.098 4.340 0.004 0.000 0.268 432 L C 0.290 177.120 176.870 -0.068 0.000 0.997 432 L CA -0.789 53.996 54.840 -0.091 0.000 0.818 432 L CB 2.102 44.105 42.059 -0.093 0.000 1.310 432 L HN 0.739 nan 8.230 nan 0.000 0.416 433 A N 2.205 124.973 122.820 -0.087 0.000 2.524 433 A HA 0.921 5.244 4.320 0.004 0.000 0.289 433 A C -1.465 176.072 177.584 -0.078 0.000 1.248 433 A CA -0.565 51.429 52.037 -0.072 0.000 0.712 433 A CB 1.968 20.924 19.000 -0.073 0.000 1.312 433 A HN 0.315 nan 8.150 nan 0.000 0.441 434 V N 0.954 120.830 119.914 -0.063 0.000 2.604 434 V HA 0.568 4.690 4.120 0.004 0.000 0.305 434 V C -0.570 175.497 176.094 -0.045 0.000 1.043 434 V CA -0.307 61.961 62.300 -0.053 0.000 0.888 434 V CB 1.406 33.205 31.823 -0.040 0.000 0.995 434 V HN 0.804 nan 8.190 nan 0.000 0.429 435 I N 1.460 122.011 120.570 -0.032 0.000 2.530 435 I HA 0.970 5.142 4.170 0.004 0.000 0.297 435 I C 0.743 176.861 176.117 0.001 0.000 1.011 435 I CA -0.052 61.245 61.300 -0.005 0.000 1.107 435 I CB 1.696 39.714 38.000 0.029 0.000 1.285 435 I HN 0.876 nan 8.210 nan 0.000 0.436 436 G N 4.526 113.329 108.800 0.006 0.000 2.556 436 G HA2 -0.276 3.686 3.960 0.004 0.000 0.283 436 G HA3 -0.276 3.686 3.960 0.004 0.000 0.283 436 G C 0.438 175.334 174.900 -0.007 0.000 1.177 436 G CA 0.738 45.839 45.100 0.002 0.000 0.978 436 G HN 0.816 nan 8.290 nan 0.000 0.554 437 E N 0.290 120.485 120.200 -0.008 0.000 2.340 437 E HA 0.250 4.602 4.350 0.004 0.000 0.198 437 E C 1.723 178.312 176.600 -0.018 0.000 0.961 437 E CA 0.970 57.362 56.400 -0.013 0.000 0.905 437 E CB 0.261 29.954 29.700 -0.012 0.000 0.884 437 E HN 0.665 nan 8.360 nan 0.000 0.491 438 S N -0.974 114.715 115.700 -0.019 0.000 2.927 438 S HA 0.293 4.766 4.470 0.004 0.000 0.246 438 S C 0.151 174.735 174.600 -0.026 0.000 0.907 438 S CA -0.447 57.738 58.200 -0.025 0.000 1.326 438 S CB 0.824 64.010 63.200 -0.025 0.000 1.216 438 S HN 0.143 nan 8.310 nan 0.000 0.652 439 A N 1.860 124.668 122.820 -0.020 0.000 2.343 439 A HA 0.712 5.035 4.320 0.004 0.000 0.305 439 A C 0.785 178.347 177.584 -0.037 0.000 1.308 439 A CA 0.036 52.061 52.037 -0.020 0.000 0.949 439 A CB -0.424 18.575 19.000 -0.002 0.000 1.148 439 A HN 0.604 nan 8.150 nan 0.000 0.545 440 G N 1.549 110.320 108.800 -0.048 0.000 2.503 440 G HA2 0.525 4.488 3.960 0.004 0.000 0.257 440 G HA3 0.525 4.488 3.960 0.004 0.000 0.257 440 G C -0.244 174.599 174.900 -0.094 0.000 1.214 440 G CA -0.310 44.747 45.100 -0.071 0.000 0.839 440 G HN 0.682 nan 8.290 nan 0.000 0.559 441 I N 0.396 120.885 120.570 -0.136 0.000 2.894 441 I HA 0.181 4.353 4.170 0.004 0.000 0.302 441 I C -0.382 175.600 176.117 -0.226 0.000 1.188 441 I CA -0.984 60.199 61.300 -0.195 0.000 1.014 441 I CB 2.414 40.234 38.000 -0.300 0.000 1.242 441 I HN 0.119 nan 8.210 nan 0.000 0.430 442 V N 4.972 124.703 119.914 -0.305 0.000 2.555 442 V HA 0.109 4.231 4.120 0.004 0.000 0.286 442 V C -0.167 175.784 176.094 -0.239 0.000 1.044 442 V CA -0.200 61.876 62.300 -0.373 0.000 1.026 442 V CB 1.275 32.594 31.823 -0.839 0.000 0.981 442 V HN 0.359 nan 8.190 nan 0.000 0.480 443 L N 9.363 130.503 121.223 -0.138 0.000 2.408 443 L HA 0.581 4.924 4.340 0.004 0.000 0.257 443 L C -2.532 174.362 176.870 0.039 0.000 1.053 443 L CA -2.020 52.805 54.840 -0.025 0.000 0.922 443 L CB 1.327 43.393 42.059 0.012 0.000 1.261 443 L HN 0.392 nan 8.230 nan 0.000 0.458 444 P HA 0.243 nan 4.420 nan 0.000 0.276 444 P C -0.813 176.523 177.300 0.059 0.000 1.230 444 P CA -0.040 63.106 63.100 0.077 0.000 0.776 444 P CB 0.733 32.518 31.700 0.140 0.000 0.888 445 I N 4.273 124.841 120.570 -0.003 0.000 2.441 445 I HA 0.437 4.609 4.170 0.004 0.000 0.295 445 I C 0.418 176.488 176.117 -0.078 0.000 0.994 445 I CA -0.717 60.518 61.300 -0.109 0.000 1.144 445 I CB 1.186 39.101 38.000 -0.142 0.000 1.314 445 I HN 0.258 nan 8.210 nan 0.000 0.445 446 I N 4.201 124.710 120.570 -0.102 0.000 2.545 446 I HA 0.671 4.844 4.170 0.004 0.000 0.292 446 I C -0.117 175.959 176.117 -0.069 0.000 1.040 446 I CA -0.661 60.607 61.300 -0.054 0.000 1.068 446 I CB 2.195 40.183 38.000 -0.020 0.000 1.251 446 I HN 0.641 nan 8.210 nan 0.000 0.424 447 A N 4.285 127.082 122.820 -0.037 0.000 2.374 447 A HA 0.882 5.204 4.320 0.004 0.000 0.317 447 A C -1.021 176.570 177.584 0.010 0.000 1.094 447 A CA -0.435 51.593 52.037 -0.015 0.000 0.765 447 A CB 1.961 20.951 19.000 -0.017 0.000 1.268 447 A HN 0.651 nan 8.150 nan 0.000 0.438 448 E N 0.056 120.281 120.200 0.042 0.000 2.314 448 E HA 0.560 4.913 4.350 0.004 0.000 0.272 448 E C -1.379 175.273 176.600 0.088 0.000 0.884 448 E CA -0.465 55.954 56.400 0.032 0.000 0.753 448 E CB 2.071 31.751 29.700 -0.034 0.000 1.213 448 E HN 1.184 nan 8.360 nan 0.000 0.432 449 V N 1.040 120.993 119.914 0.065 0.000 2.540 449 V HA 0.952 5.074 4.120 0.004 0.000 0.302 449 V C -0.431 175.704 176.094 0.067 0.000 1.035 449 V CA -0.090 62.260 62.300 0.083 0.000 0.873 449 V CB 1.343 33.200 31.823 0.055 0.000 0.992 449 V HN 0.788 nan 8.190 nan 0.000 0.428 450 T N 2.237 116.846 114.554 0.091 0.000 2.907 450 T HA 0.770 5.123 4.350 0.004 0.000 0.292 450 T C -3.067 171.666 174.700 0.055 0.000 1.043 450 T CA -2.318 59.820 62.100 0.063 0.000 1.003 450 T CB 1.977 70.890 68.868 0.074 0.000 1.084 450 T HN 0.628 nan 8.240 nan 0.000 0.483 451 P HA 0.110 nan 4.420 nan 0.000 0.266 451 P C 0.893 178.215 177.300 0.036 0.000 1.193 451 P CA -0.219 62.900 63.100 0.031 0.000 0.770 451 P CB 0.380 32.093 31.700 0.022 0.000 0.836 452 S N 1.988 117.705 115.700 0.029 0.000 2.650 452 S HA 0.076 4.548 4.470 0.004 0.000 0.219 452 S C 0.735 175.349 174.600 0.023 0.000 0.960 452 S CA -0.053 58.163 58.200 0.027 0.000 0.925 452 S CB -0.869 62.341 63.200 0.017 0.000 0.775 452 S HN 0.354 nan 8.310 nan 0.000 0.525 458 G N 1.827 110.628 108.800 0.002 0.000 2.594 458 G HA2 0.394 4.356 3.960 0.004 0.000 0.243 458 G HA3 0.394 4.356 3.960 0.004 0.000 0.243 458 G C -0.085 174.809 174.900 -0.011 0.000 1.229 458 G CA -0.174 44.925 45.100 -0.001 0.000 0.843 458 G HN 0.204 nan 8.290 nan 0.000 0.578 459 R N -0.918 119.567 120.500 -0.026 0.000 2.803 459 R HA 0.502 4.844 4.340 0.004 0.000 0.276 459 R C -0.933 175.324 176.300 -0.072 0.000 0.978 459 R CA -0.786 55.287 56.100 -0.045 0.000 0.939 459 R CB 2.549 32.815 30.300 -0.056 0.000 1.179 459 R HN 0.328 nan 8.270 nan 0.000 0.472 460 V N 4.106 123.981 119.914 -0.064 0.000 2.383 460 V HA 0.369 4.492 4.120 0.004 0.000 0.275 460 V C -0.115 175.915 176.094 -0.107 0.000 1.036 460 V CA -0.380 61.875 62.300 -0.074 0.000 0.889 460 V CB 1.135 32.941 31.823 -0.027 0.000 0.985 460 V HN 0.555 nan 8.190 nan 0.000 0.459 461 I N 4.704 125.157 120.570 -0.195 0.000 2.355 461 I HA 0.781 4.953 4.170 0.004 0.000 0.288 461 I C 0.144 176.212 176.117 -0.081 0.000 0.999 461 I CA -0.161 61.020 61.300 -0.199 0.000 1.163 461 I CB 1.574 39.303 38.000 -0.451 0.000 1.316 461 I HN 0.709 nan 8.210 nan 0.000 0.454 462 A N 4.226 127.048 122.820 0.004 0.000 2.547 462 A HA 0.893 5.215 4.320 0.004 0.000 0.297 462 A C -0.667 176.973 177.584 0.093 0.000 1.056 462 A CA -0.500 51.587 52.037 0.083 0.000 0.688 462 A CB 1.738 20.814 19.000 0.128 0.000 1.282 462 A HN 0.534 nan 8.150 nan 0.000 0.400 463 T N 0.149 114.779 114.554 0.128 0.000 2.916 463 T HA 0.894 5.246 4.350 0.004 0.000 0.292 463 T C 0.439 175.201 174.700 0.103 0.000 1.064 463 T CA 0.254 62.412 62.100 0.096 0.000 1.011 463 T CB 1.521 70.437 68.868 0.081 0.000 1.152 463 T HN 2.607 nan 8.240 nan 0.000 0.510 464 G N 1.233 110.068 108.800 0.059 0.000 2.698 464 G HA2 -0.191 3.772 3.960 0.004 0.000 0.225 464 G HA3 -0.191 3.772 3.960 0.004 0.000 0.225 464 G C 0.634 175.529 174.900 -0.009 0.000 1.345 464 G CA -0.143 44.975 45.100 0.031 0.000 0.871 464 G HN 0.685 nan 8.290 nan 0.000 0.540 465 R N -0.354 120.119 120.500 -0.045 0.000 2.105 465 R HA -0.035 4.307 4.340 0.004 0.000 0.239 465 R C 2.299 178.528 176.300 -0.119 0.000 1.135 465 R CA 1.749 57.806 56.100 -0.070 0.000 0.967 465 R CB -0.622 29.635 30.300 -0.072 0.000 0.861 465 R HN 0.515 nan 8.270 nan 0.000 0.442 466 L N 2.817 123.894 121.223 -0.243 0.000 2.653 466 L HA 0.064 4.407 4.340 0.004 0.000 0.232 466 L C 2.309 179.108 176.870 -0.119 0.000 1.169 466 L CA -0.040 54.590 54.840 -0.350 0.000 0.951 466 L CB -0.244 41.242 42.059 -0.955 0.000 1.181 466 L HN 0.272 nan 8.230 nan 0.000 0.460 467 Q N -0.177 119.622 119.800 -0.001 0.000 2.224 467 Q HA -0.199 4.143 4.340 0.004 0.000 0.203 467 Q C 1.200 177.251 176.000 0.084 0.000 0.970 467 Q CA 1.290 57.154 55.803 0.101 0.000 0.865 467 Q CB -0.110 28.673 28.738 0.076 0.000 0.922 467 Q HN 0.566 nan 8.270 nan 0.000 0.445 468 E N 0.706 120.930 120.200 0.040 0.000 2.072 468 E HA -0.093 4.259 4.350 0.004 0.000 0.190 468 E C 2.021 178.651 176.600 0.050 0.000 0.982 468 E CA 0.582 57.003 56.400 0.036 0.000 0.803 468 E CB 0.062 29.770 29.700 0.015 0.000 0.755 468 E HN 0.288 nan 8.360 nan 0.000 0.453 469 I N 1.587 122.187 120.570 0.050 0.000 2.208 469 I HA -0.246 3.926 4.170 0.004 0.000 0.245 469 I C 2.440 178.640 176.117 0.138 0.000 1.097 469 I CA 1.221 62.565 61.300 0.074 0.000 1.363 469 I CB -1.339 36.689 38.000 0.047 0.000 1.051 469 I HN 0.034 nan 8.210 nan 0.000 0.413 470 A N 0.684 123.635 122.820 0.217 0.000 1.873 470 A HA -0.189 4.134 4.320 0.004 0.000 0.215 470 A C 2.468 180.114 177.584 0.102 0.000 1.186 470 A CA 1.234 53.400 52.037 0.215 0.000 0.616 470 A CB -0.540 18.640 19.000 0.301 0.000 0.823 470 A HN 0.317 nan 8.150 nan 0.000 0.442 471 R N -0.376 120.173 120.500 0.083 0.000 2.091 471 R HA -0.184 4.158 4.340 0.004 0.000 0.238 471 R C 2.341 178.665 176.300 0.041 0.000 1.136 471 R CA 1.603 57.732 56.100 0.048 0.000 0.959 471 R CB -0.399 29.923 30.300 0.037 0.000 0.856 471 R HN 0.857 nan 8.270 nan 0.000 0.437 472 E N 0.971 121.199 120.200 0.046 0.000 2.077 472 E HA -0.179 4.173 4.350 0.004 0.000 0.193 472 E C 1.931 178.556 176.600 0.041 0.000 0.989 472 E CA 1.240 57.663 56.400 0.039 0.000 0.800 472 E CB -0.066 29.655 29.700 0.036 0.000 0.746 472 E HN 0.333 nan 8.360 nan 0.000 0.452 473 A N 0.831 123.682 122.820 0.051 0.000 1.930 473 A HA -0.080 4.243 4.320 0.004 0.000 0.217 473 A C 2.406 180.014 177.584 0.039 0.000 1.175 473 A CA 1.348 53.413 52.037 0.046 0.000 0.627 473 A CB -0.523 18.510 19.000 0.055 0.000 0.815 473 A HN 0.231 nan 8.150 nan 0.000 0.443 474 V N -0.180 119.755 119.914 0.036 0.000 2.453 474 V HA -0.272 3.850 4.120 0.004 0.000 0.247 474 V C 2.586 178.699 176.094 0.031 0.000 1.048 474 V CA 2.119 64.436 62.300 0.029 0.000 1.049 474 V CB -0.720 31.114 31.823 0.019 0.000 0.672 474 V HN 0.567 nan 8.190 nan 0.000 0.457 475 M N 0.181 119.799 119.600 0.030 0.000 2.175 475 M HA -0.133 4.349 4.480 0.004 0.000 0.264 475 M C 2.070 178.392 176.300 0.036 0.000 1.063 475 M CA 1.662 56.979 55.300 0.028 0.000 1.119 475 M CB -0.562 32.052 32.600 0.024 0.000 1.377 475 M HN 0.332 nan 8.290 nan 0.000 0.415 476 N N 0.189 118.913 118.700 0.039 0.000 2.142 476 N HA -0.117 4.625 4.740 0.004 0.000 0.186 476 N C 1.653 177.200 175.510 0.061 0.000 1.023 476 N CA 1.026 54.104 53.050 0.047 0.000 0.852 476 N CB -0.573 37.940 38.487 0.043 0.000 0.998 476 N HN 0.144 nan 8.380 nan 0.000 0.424 477 V N 0.387 120.337 119.914 0.060 0.000 2.809 477 V HA -0.106 4.016 4.120 0.004 0.000 0.256 477 V C 1.805 177.951 176.094 0.087 0.000 1.080 477 V CA 1.323 63.671 62.300 0.079 0.000 1.102 477 V CB -0.468 31.396 31.823 0.067 0.000 0.705 477 V HN 0.223 nan 8.190 nan 0.000 0.475 478 S N 0.310 116.047 115.700 0.063 0.000 2.382 478 S HA -0.116 4.356 4.470 0.004 0.000 0.228 478 S C 2.172 176.806 174.600 0.056 0.000 1.027 478 S CA 1.314 59.546 58.200 0.054 0.000 0.991 478 S CB -0.414 62.807 63.200 0.035 0.000 0.823 478 S HN 0.793 nan 8.310 nan 0.000 0.469 479 A N 1.471 124.326 122.820 0.058 0.000 1.883 479 A HA -0.089 4.233 4.320 0.004 0.000 0.217 479 A C 2.046 179.678 177.584 0.081 0.000 1.186 479 A CA 1.374 53.442 52.037 0.052 0.000 0.624 479 A CB -0.689 18.344 19.000 0.055 0.000 0.822 479 A HN 0.496 nan 8.150 nan 0.000 0.444 480 I N -0.532 120.131 120.570 0.156 0.000 2.315 480 I HA -0.201 3.971 4.170 0.004 0.000 0.248 480 I C 2.226 178.503 176.117 0.265 0.000 1.117 480 I CA 0.994 62.476 61.300 0.303 0.000 1.404 480 I CB -0.229 37.977 38.000 0.344 0.000 1.071 480 I HN 0.293 nan 8.210 nan 0.000 0.419 481 I N 0.590 121.263 120.570 0.171 0.000 2.252 481 I HA -0.278 3.894 4.170 0.004 0.000 0.245 481 I C 2.445 178.587 176.117 0.041 0.000 1.102 481 I CA 1.488 62.857 61.300 0.115 0.000 1.385 481 I CB -0.311 37.747 38.000 0.097 0.000 1.064 481 I HN 0.142 nan 8.210 nan 0.000 0.414 482 K N 0.670 121.081 120.400 0.018 0.000 2.025 482 K HA -0.201 4.121 4.320 0.004 0.000 0.207 482 K C 2.196 178.741 176.600 -0.091 0.000 1.049 482 K CA 1.261 57.531 56.287 -0.029 0.000 0.933 482 K CB -0.127 32.357 32.500 -0.026 0.000 0.714 482 K HN 0.127 nan 8.250 nan 0.000 0.438 483 K N -0.155 120.156 120.400 -0.147 0.000 2.057 483 K HA -0.149 4.173 4.320 0.004 0.000 0.207 483 K C 1.511 177.819 176.600 -0.487 0.000 1.049 483 K CA 1.555 57.617 56.287 -0.374 0.000 0.931 483 K CB 0.066 32.219 32.500 -0.578 0.000 0.714 483 K HN 0.127 nan 8.250 nan 0.000 0.440 484 Y N -1.338 118.886 120.300 -0.126 0.000 2.535 484 Y HA 0.044 4.596 4.550 0.003 0.000 0.266 484 Y C 2.177 177.903 175.900 -0.289 0.000 1.088 484 Y CA 0.970 58.921 58.100 -0.249 0.000 1.285 484 Y CB 0.622 38.817 38.460 -0.441 0.000 1.166 484 Y HN 0.206 nan 8.280 nan 0.000 0.525 485 T N -5.098 109.395 114.554 -0.102 0.000 2.971 485 T HA 0.355 4.708 4.350 0.004 0.000 0.252 485 T C 1.808 176.473 174.700 -0.058 0.000 1.022 485 T CA 0.517 62.556 62.100 -0.102 0.000 0.980 485 T CB 0.171 68.986 68.868 -0.088 0.000 1.044 485 T HN 0.340 nan 8.240 nan 0.000 0.501 486 G N 2.538 111.305 108.800 -0.055 0.000 2.168 486 G HA2 -0.274 3.688 3.960 0.004 0.000 0.263 486 G HA3 -0.274 3.688 3.960 0.004 0.000 0.263 486 G C 0.215 175.101 174.900 -0.024 0.000 0.977 486 G CA -0.011 45.063 45.100 -0.044 0.000 0.659 486 G HN 0.661 nan 8.290 nan 0.000 0.533 487 R N 0.500 120.993 120.500 -0.013 0.000 2.570 487 R HA 0.165 4.508 4.340 0.004 0.000 0.277 487 R C -0.254 176.048 176.300 0.002 0.000 1.039 487 R CA -0.142 55.959 56.100 0.001 0.000 1.065 487 R CB 0.404 30.713 30.300 0.014 0.000 0.964 487 R HN 0.206 nan 8.270 nan 0.000 0.428 488 D N 3.474 123.875 120.400 0.003 0.000 2.608 488 D HA 0.027 4.670 4.640 0.004 0.000 0.224 488 D C 1.032 177.337 176.300 0.009 0.000 1.123 488 D CA 0.006 54.008 54.000 0.003 0.000 1.030 488 D CB -0.238 40.563 40.800 0.001 0.000 1.093 488 D HN 0.522 nan 8.370 nan 0.000 0.497 489 I N 0.703 121.280 120.570 0.012 0.000 2.676 489 I HA -0.170 4.002 4.170 0.004 0.000 0.259 489 I C 1.529 177.653 176.117 0.013 0.000 1.194 489 I CA 0.522 61.832 61.300 0.017 0.000 1.473 489 I CB 0.290 38.305 38.000 0.024 0.000 1.096 489 I HN 0.103 nan 8.210 nan 0.000 0.443 490 S N 1.098 116.803 115.700 0.008 0.000 2.447 490 S HA -0.025 4.447 4.470 0.004 0.000 0.233 490 S C 1.086 175.690 174.600 0.005 0.000 1.006 490 S CA 0.733 58.936 58.200 0.005 0.000 0.957 490 S CB -0.283 62.919 63.200 0.002 0.000 0.773 490 S HN 0.508 nan 8.310 nan 0.000 0.507 491 N N 1.057 119.762 118.700 0.007 0.000 2.453 491 N HA 0.343 5.086 4.740 0.004 0.000 0.270 491 N C -0.743 174.775 175.510 0.014 0.000 1.195 491 N CA 0.201 53.256 53.050 0.009 0.000 0.902 491 N CB 0.383 38.874 38.487 0.007 0.000 1.186 491 N HN 0.400 nan 8.380 nan 0.000 0.510 492 M N -0.220 119.389 119.600 0.016 0.000 2.501 492 M HA 0.292 4.774 4.480 0.004 0.000 0.293 492 M C -1.306 175.008 176.300 0.023 0.000 1.192 492 M CA -0.815 54.501 55.300 0.025 0.000 0.886 492 M CB 2.417 35.034 32.600 0.029 0.000 1.710 492 M HN -0.221 nan 8.290 nan 0.000 0.457 493 D N 1.790 122.214 120.400 0.041 0.000 2.225 493 D HA 0.458 5.100 4.640 0.004 0.000 0.248 493 D C -0.970 175.363 176.300 0.055 0.000 1.096 493 D CA -0.077 53.937 54.000 0.022 0.000 0.863 493 D CB 1.888 42.722 40.800 0.056 0.000 1.156 493 D HN 0.169 nan 8.370 nan 0.000 0.450 494 V N 4.069 123.973 119.914 -0.017 0.000 2.378 494 V HA 0.185 4.307 4.120 0.004 0.000 0.288 494 V C -0.061 176.001 176.094 -0.052 0.000 1.016 494 V CA -0.722 61.590 62.300 0.019 0.000 0.840 494 V CB 1.142 32.968 31.823 0.005 0.000 0.994 494 V HN 0.477 nan 8.190 nan 0.000 0.431 495 H N 5.493 124.559 119.070 -0.008 0.000 2.488 495 H HA 0.490 5.051 4.556 0.009 0.000 0.322 495 H C -0.885 174.418 175.328 -0.042 0.000 1.078 495 H CA -0.575 55.465 56.048 -0.013 0.000 1.260 495 H CB 2.172 31.929 29.762 -0.008 0.000 1.425 495 H HN 0.342 nan 8.280 nan 0.000 0.471 496 I N 3.213 123.797 120.570 0.023 0.000 2.389 496 I HA 0.155 4.328 4.170 0.004 0.000 0.288 496 I C 0.143 176.177 176.117 -0.139 0.000 0.999 496 I CA -0.419 60.815 61.300 -0.110 0.000 1.129 496 I CB 1.732 39.628 38.000 -0.172 0.000 1.288 496 I HN 0.554 nan 8.210 nan 0.000 0.444 497 Q N 5.711 125.393 119.800 -0.198 0.000 2.337 497 Q HA 0.568 4.910 4.340 0.004 0.000 0.266 497 Q C -1.882 173.955 176.000 -0.272 0.000 1.023 497 Q CA -0.517 55.215 55.803 -0.119 0.000 0.829 497 Q CB 1.876 30.604 28.738 -0.016 0.000 1.306 497 Q HN 0.407 nan 8.270 nan 0.000 0.449 498 F N 2.461 122.448 119.950 0.061 0.000 2.415 498 F HA 0.371 4.898 4.527 0.000 0.000 0.348 498 F C -0.230 175.620 175.800 0.083 0.000 1.119 498 F CA -0.857 57.181 58.000 0.063 0.000 1.069 498 F CB 1.569 40.604 39.000 0.059 0.000 1.124 498 F HN 0.221 nan 8.300 nan 0.000 0.472 499 V N 2.841 122.891 119.914 0.226 0.000 2.461 499 V HA 0.695 4.817 4.120 0.004 0.000 0.275 499 V C 0.398 176.645 176.094 0.256 0.000 1.047 499 V CA -0.720 61.701 62.300 0.203 0.000 0.955 499 V CB 0.467 32.387 31.823 0.162 0.000 0.988 499 V HN 1.038 nan 8.190 nan 0.000 0.471 500 G N 3.638 112.602 108.800 0.273 0.000 3.399 500 G HA2 -0.149 3.813 3.960 0.004 0.000 0.685 500 G HA3 -0.149 3.813 3.960 0.004 0.000 0.685 500 G C -0.286 174.863 174.900 0.415 0.000 0.952 500 G CA -0.437 44.895 45.100 0.387 0.000 0.793 500 G HN 0.804 nan 8.290 nan 0.000 0.492 501 T N 3.536 118.257 114.554 0.278 0.000 2.891 501 T HA 0.508 4.861 4.350 0.004 0.000 0.315 501 T C -0.354 174.435 174.700 0.149 0.000 1.054 501 T CA 0.004 62.222 62.100 0.196 0.000 0.958 501 T CB 0.224 69.147 68.868 0.093 0.000 1.008 501 T HN 0.417 nan 8.240 nan 0.000 0.521 502 Y N 1.708 122.016 120.300 0.013 0.000 2.342 502 Y HA 0.315 4.867 4.550 0.003 0.000 0.334 502 Y C 1.004 176.895 175.900 -0.015 0.000 1.067 502 Y CA -1.533 56.570 58.100 0.005 0.000 1.128 502 Y CB 0.909 39.374 38.460 0.008 0.000 1.200 502 Y HN 0.472 nan 8.280 nan 0.000 0.464 503 E N 1.319 121.576 120.200 0.094 0.000 2.360 503 E HA 0.272 4.625 4.350 0.004 0.000 0.269 503 E C 0.708 177.343 176.600 0.058 0.000 1.022 503 E CA 0.590 57.019 56.400 0.049 0.000 0.887 503 E CB 0.703 30.412 29.700 0.015 0.000 0.990 503 E HN 0.960 nan 8.360 nan 0.000 0.426 504 G N 2.106 110.921 108.800 0.025 0.000 2.160 504 G HA2 -0.282 3.681 3.960 0.004 0.000 0.251 504 G HA3 -0.282 3.681 3.960 0.004 0.000 0.251 504 G C 0.368 175.273 174.900 0.007 0.000 1.008 504 G CA 0.165 45.272 45.100 0.012 0.000 0.724 504 G HN 0.381 nan 8.290 nan 0.000 0.514 505 V N -0.077 119.840 119.914 0.005 0.000 2.763 505 V HA 0.327 4.449 4.120 0.004 0.000 0.306 505 V C 0.722 176.786 176.094 -0.051 0.000 1.059 505 V CA 0.462 62.745 62.300 -0.030 0.000 1.138 505 V CB 1.293 33.081 31.823 -0.059 0.000 0.940 505 V HN 0.463 nan 8.190 nan 0.000 0.489 506 E N 2.231 122.402 120.200 -0.050 0.000 2.158 506 E HA 0.597 4.950 4.350 0.004 0.000 0.271 506 E C 0.178 176.746 176.600 -0.053 0.000 0.911 506 E CA -0.297 56.073 56.400 -0.050 0.000 0.767 506 E CB 1.918 31.598 29.700 -0.034 0.000 1.120 506 E HN 0.868 nan 8.360 nan 0.000 0.405 507 G N 1.254 110.021 108.800 -0.055 0.000 2.441 507 G HA2 0.550 4.512 3.960 0.004 0.000 0.334 507 G HA3 0.550 4.512 3.960 0.004 0.000 0.334 507 G C -0.560 174.334 174.900 -0.011 0.000 1.161 507 G CA -0.710 44.371 45.100 -0.030 0.000 0.935 507 G HN 0.592 nan 8.290 nan 0.000 0.488 508 A N 1.047 123.869 122.820 0.002 0.000 2.520 508 A HA 0.500 4.822 4.320 0.004 0.000 0.245 508 A C 1.040 178.634 177.584 0.017 0.000 1.072 508 A CA -0.067 51.973 52.037 0.004 0.000 0.761 508 A CB -0.075 18.926 19.000 0.002 0.000 1.004 508 A HN 0.779 nan 8.150 nan 0.000 0.499 509 S N 1.557 117.264 115.700 0.011 0.000 2.558 509 S HA 0.370 4.842 4.470 0.004 0.000 0.288 509 S C 1.130 175.745 174.600 0.026 0.000 1.318 509 S CA 0.564 58.776 58.200 0.019 0.000 1.056 509 S CB 0.436 63.643 63.200 0.012 0.000 0.853 509 S HN 2.246 nan 8.310 nan 0.000 0.505 510 A N 2.222 125.063 122.820 0.036 0.000 2.560 510 A HA -0.140 4.183 4.320 0.004 0.000 0.299 510 A C 0.832 178.437 177.584 0.035 0.000 1.484 510 A CA 0.636 52.695 52.037 0.037 0.000 0.749 510 A CB -2.216 16.802 19.000 0.029 0.000 1.072 510 A HN 1.401 nan 8.150 nan 0.000 0.426 511 S N -0.274 115.454 115.700 0.047 0.000 2.546 511 S HA 0.290 4.763 4.470 0.004 0.000 0.290 511 S C 1.443 176.058 174.600 0.025 0.000 1.290 511 S CA 0.024 58.248 58.200 0.039 0.000 1.069 511 S CB -0.026 63.213 63.200 0.065 0.000 0.846 511 S HN 1.532 nan 8.310 nan 0.000 0.495 512 I N 2.745 123.320 120.570 0.010 0.000 2.493 512 I HA -0.068 4.104 4.170 0.004 0.000 0.254 512 I C 2.163 178.278 176.117 -0.004 0.000 1.160 512 I CA 1.359 62.658 61.300 -0.002 0.000 1.445 512 I CB -0.917 37.074 38.000 -0.015 0.000 1.086 512 I HN 0.751 nan 8.210 nan 0.000 0.433 513 S N 2.161 117.861 115.700 0.000 0.000 2.368 513 S HA -0.095 4.377 4.470 0.004 0.000 0.225 513 S C 1.999 176.593 174.600 -0.010 0.000 1.030 513 S CA 1.231 59.427 58.200 -0.006 0.000 0.999 513 S CB -0.996 62.203 63.200 -0.002 0.000 0.844 513 S HN 0.576 nan 8.310 nan 0.000 0.459 514 I N 2.397 122.966 120.570 -0.002 0.000 2.252 514 I HA -0.111 4.061 4.170 0.004 0.000 0.245 514 I C 3.097 179.208 176.117 -0.010 0.000 1.102 514 I CA 1.076 62.361 61.300 -0.025 0.000 1.385 514 I CB -0.699 37.298 38.000 -0.006 0.000 1.064 514 I HN 0.415 nan 8.210 nan 0.000 0.414 515 A N 0.406 123.230 122.820 0.006 0.000 1.908 515 A HA -0.209 4.113 4.320 0.004 0.000 0.218 515 A C 2.391 179.982 177.584 0.012 0.000 1.181 515 A CA 2.502 54.548 52.037 0.015 0.000 0.627 515 A CB -1.082 17.928 19.000 0.017 0.000 0.818 515 A HN 0.382 nan 8.150 nan 0.000 0.445 516 T N 0.121 114.675 114.554 -0.000 0.000 2.777 516 T HA 0.035 4.388 4.350 0.004 0.000 0.266 516 T C 2.231 176.935 174.700 0.008 0.000 1.040 516 T CA 1.422 63.521 62.100 -0.001 0.000 1.141 516 T CB -0.421 68.442 68.868 -0.009 0.000 0.868 516 T HN 0.597 nan 8.240 nan 0.000 0.444 517 A N 0.971 123.789 122.820 -0.003 0.000 1.940 517 A HA -0.065 4.257 4.320 0.004 0.000 0.219 517 A C 2.563 180.151 177.584 0.007 0.000 1.176 517 A CA 1.385 53.419 52.037 -0.005 0.000 0.631 517 A CB -1.002 17.979 19.000 -0.032 0.000 0.814 517 A HN 0.359 nan 8.150 nan 0.000 0.446 518 V N 0.089 120.009 119.914 0.010 0.000 2.307 518 V HA -0.255 3.868 4.120 0.004 0.000 0.245 518 V C 2.426 178.544 176.094 0.041 0.000 1.045 518 V CA 2.004 64.318 62.300 0.024 0.000 1.024 518 V CB -0.655 31.183 31.823 0.025 0.000 0.651 518 V HN 0.577 nan 8.190 nan 0.000 0.449 519 I N 0.054 120.654 120.570 0.051 0.000 2.163 519 I HA -0.274 3.899 4.170 0.004 0.000 0.243 519 I C 2.752 178.906 176.117 0.062 0.000 1.085 519 I CA 1.919 63.263 61.300 0.074 0.000 1.347 519 I CB -0.469 37.583 38.000 0.087 0.000 1.044 519 I HN 0.348 nan 8.210 nan 0.000 0.408 520 S N 0.513 116.242 115.700 0.048 0.000 2.370 520 S HA -0.218 4.255 4.470 0.004 0.000 0.226 520 S C 2.176 176.800 174.600 0.041 0.000 1.033 520 S CA 1.592 59.820 58.200 0.046 0.000 1.011 520 S CB -0.224 63.001 63.200 0.041 0.000 0.852 520 S HN 0.479 nan 8.310 nan 0.000 0.457 521 A N 0.939 123.780 122.820 0.035 0.000 1.929 521 A HA 0.118 4.440 4.320 0.004 0.000 0.216 521 A C 2.137 179.740 177.584 0.033 0.000 1.176 521 A CA 1.263 53.318 52.037 0.030 0.000 0.628 521 A CB -0.637 18.379 19.000 0.027 0.000 0.816 521 A HN 0.624 nan 8.150 nan 0.000 0.444 522 I N -0.490 120.104 120.570 0.040 0.000 2.353 522 I HA -0.146 4.027 4.170 0.004 0.000 0.248 522 I C 2.029 178.168 176.117 0.038 0.000 1.119 522 I CA 1.048 62.372 61.300 0.039 0.000 1.417 522 I CB -0.144 37.883 38.000 0.046 0.000 1.078 522 I HN 0.254 nan 8.210 nan 0.000 0.421 523 E N 0.555 120.782 120.200 0.044 0.000 2.442 523 E HA 0.057 4.409 4.350 0.004 0.000 0.195 523 E C 1.428 178.048 176.600 0.033 0.000 1.030 523 E CA 0.724 57.150 56.400 0.043 0.000 0.869 523 E CB 0.141 29.876 29.700 0.059 0.000 0.857 523 E HN 0.484 nan 8.360 nan 0.000 0.505 524 G N 2.099 110.918 108.800 0.032 0.000 2.246 524 G HA2 -0.274 3.688 3.960 0.004 0.000 0.273 524 G HA3 -0.274 3.688 3.960 0.004 0.000 0.273 524 G C 0.143 175.059 174.900 0.026 0.000 1.055 524 G CA 0.309 45.424 45.100 0.026 0.000 0.851 524 G HN 0.232 nan 8.290 nan 0.000 0.500 525 I N 0.696 121.287 120.570 0.036 0.000 2.389 525 I HA 0.309 4.481 4.170 0.004 0.000 0.288 525 I C -2.143 174.009 176.117 0.057 0.000 0.999 525 I CA -2.637 58.684 61.300 0.035 0.000 1.129 525 I CB 2.218 40.240 38.000 0.038 0.000 1.288 525 I HN -0.138 nan 8.210 nan 0.000 0.444 526 P HA 0.130 nan 4.420 nan 0.000 0.272 526 P C -0.694 176.742 177.300 0.226 0.000 1.223 526 P CA -0.218 62.965 63.100 0.139 0.000 0.784 526 P CB 0.808 32.604 31.700 0.160 0.000 0.923 527 V N 1.957 121.995 119.914 0.206 0.000 2.483 527 V HA 0.184 4.307 4.120 0.004 0.000 0.295 527 V C 0.278 176.380 176.094 0.013 0.000 1.035 527 V CA -0.563 61.825 62.300 0.147 0.000 0.896 527 V CB 1.485 33.341 31.823 0.055 0.000 0.986 527 V HN 0.494 nan 8.190 nan 0.000 0.447 528 D N 3.453 123.748 120.400 -0.174 0.000 2.412 528 D HA 0.027 4.670 4.640 0.004 0.000 0.257 528 D C 0.945 177.061 176.300 -0.308 0.000 1.217 528 D CA 0.206 53.830 54.000 -0.625 0.000 0.897 528 D CB 1.243 41.793 40.800 -0.417 0.000 1.132 528 D HN 0.445 nan 8.370 nan 0.000 0.493 529 Q N 1.741 121.366 119.800 -0.292 0.000 2.435 529 Q HA -0.065 4.277 4.340 0.004 0.000 0.207 529 Q C 1.631 177.575 176.000 -0.093 0.000 0.956 529 Q CA 0.356 56.084 55.803 -0.125 0.000 0.917 529 Q CB -0.034 28.664 28.738 -0.066 0.000 0.997 529 Q HN 0.565 nan 8.270 nan 0.000 0.497 530 S N -1.170 114.447 115.700 -0.140 0.000 2.603 530 S HA 0.105 4.577 4.470 0.004 0.000 0.220 530 S C 0.749 175.307 174.600 -0.071 0.000 0.967 530 S CA -0.359 57.792 58.200 -0.083 0.000 0.920 530 S CB 0.098 63.249 63.200 -0.083 0.000 0.773 530 S HN -0.042 nan 8.310 nan 0.000 0.529 531 V N 1.511 121.376 119.914 -0.081 0.000 2.547 531 V HA 0.832 4.955 4.120 0.004 0.000 0.299 531 V C 0.282 176.333 176.094 -0.070 0.000 1.040 531 V CA -0.489 61.771 62.300 -0.066 0.000 0.913 531 V CB 1.223 33.015 31.823 -0.052 0.000 0.992 531 V HN 0.525 nan 8.190 nan 0.000 0.449 532 A N 5.662 128.436 122.820 -0.077 0.000 2.350 532 A HA 1.067 5.389 4.320 0.004 0.000 0.318 532 A C -0.588 176.952 177.584 -0.074 0.000 1.132 532 A CA -0.728 51.257 52.037 -0.088 0.000 0.811 532 A CB 1.864 20.793 19.000 -0.118 0.000 1.313 532 A HN 1.095 nan 8.150 nan 0.000 0.454 533 M N -0.293 119.267 119.600 -0.067 0.000 2.520 533 M HA 0.770 5.253 4.480 0.004 0.000 0.280 533 M C -0.960 175.311 176.300 -0.049 0.000 1.232 533 M CA -0.310 54.956 55.300 -0.057 0.000 0.892 533 M CB 2.026 34.599 32.600 -0.045 0.000 1.728 533 M HN 0.645 nan 8.290 nan 0.000 0.475 534 T N 0.403 114.930 114.554 -0.046 0.000 2.923 534 T HA 0.931 5.283 4.350 0.004 0.000 0.311 534 T C -0.825 173.856 174.700 -0.031 0.000 1.183 534 T CA 0.387 62.466 62.100 -0.035 0.000 1.020 534 T CB 1.996 70.840 68.868 -0.041 0.000 1.165 534 T HN 1.550 nan 8.240 nan 0.000 0.482 535 G N 1.453 110.241 108.800 -0.021 0.000 2.347 535 G HA2 0.418 4.380 3.960 0.004 0.000 0.303 535 G HA3 0.418 4.380 3.960 0.004 0.000 0.303 535 G C -1.471 173.424 174.900 -0.008 0.000 1.481 535 G CA -0.629 44.460 45.100 -0.018 0.000 0.914 535 G HN 0.760 nan 8.290 nan 0.000 0.638 536 S N -0.441 115.256 115.700 -0.005 0.000 2.449 536 S HA 0.604 5.076 4.470 0.004 0.000 0.310 536 S C -0.275 174.328 174.600 0.005 0.000 1.096 536 S CA -0.525 57.677 58.200 0.003 0.000 1.095 536 S CB 1.447 64.650 63.200 0.004 0.000 1.007 536 S HN 0.944 nan 8.310 nan 0.000 0.474 537 L N 4.515 125.745 121.223 0.011 0.000 2.276 537 L HA 0.534 4.876 4.340 0.004 0.000 0.286 537 L C 0.397 177.280 176.870 0.022 0.000 1.061 537 L CA 0.095 54.943 54.840 0.014 0.000 0.807 537 L CB 1.009 43.079 42.059 0.018 0.000 1.177 537 L HN 0.666 nan 8.230 nan 0.000 0.429 538 S N 3.585 119.299 115.700 0.024 0.000 2.617 538 S HA 0.258 4.730 4.470 0.004 0.000 0.269 538 S C 1.322 175.952 174.600 0.049 0.000 1.292 538 S CA -0.223 57.996 58.200 0.032 0.000 1.010 538 S CB 1.326 64.543 63.200 0.030 0.000 0.944 538 S HN 0.924 nan 8.310 nan 0.000 0.536 539 V N 0.103 120.048 119.914 0.051 0.000 3.026 539 V HA 0.028 4.150 4.120 0.004 0.000 0.265 539 V C 1.675 177.823 176.094 0.091 0.000 1.121 539 V CA 1.354 63.693 62.300 0.064 0.000 1.142 539 V CB -1.221 30.631 31.823 0.049 0.000 0.730 539 V HN 0.882 nan 8.190 nan 0.000 0.503 540 K N 0.692 121.144 120.400 0.086 0.000 2.393 540 K HA 0.387 4.709 4.320 0.004 0.000 0.193 540 K C 1.524 178.202 176.600 0.130 0.000 1.026 540 K CA 0.610 56.966 56.287 0.115 0.000 1.064 540 K CB 0.425 32.974 32.500 0.083 0.000 0.833 540 K HN 0.716 nan 8.250 nan 0.000 0.521 541 G N 1.563 110.421 108.800 0.096 0.000 2.176 541 G HA2 -0.186 3.777 3.960 0.004 0.000 0.232 541 G HA3 -0.186 3.777 3.960 0.004 0.000 0.232 541 G C -0.236 174.670 174.900 0.010 0.000 0.986 541 G CA -0.303 44.832 45.100 0.059 0.000 0.643 541 G HN 0.187 nan 8.290 nan 0.000 0.522 542 E N -0.068 120.143 120.200 0.019 0.000 2.373 542 E HA 0.485 4.838 4.350 0.004 0.000 0.263 542 E C 0.137 176.734 176.600 -0.004 0.000 1.073 542 E CA -0.406 55.996 56.400 0.003 0.000 0.894 542 E CB 2.034 31.740 29.700 0.011 0.000 1.008 542 E HN 0.180 nan 8.360 nan 0.000 0.420 543 V N 3.681 123.587 119.914 -0.013 0.000 2.347 543 V HA 0.252 4.374 4.120 0.004 0.000 0.280 543 V C 0.267 176.354 176.094 -0.011 0.000 1.021 543 V CA -0.474 61.817 62.300 -0.015 0.000 0.847 543 V CB 0.554 32.362 31.823 -0.025 0.000 0.990 543 V HN 0.382 nan 8.190 nan 0.000 0.444 544 L N 7.358 128.577 121.223 -0.007 0.000 2.360 544 L HA 0.562 4.905 4.340 0.004 0.000 0.271 544 L C -2.145 174.720 176.870 -0.009 0.000 1.057 544 L CA -1.955 52.882 54.840 -0.005 0.000 0.803 544 L CB 1.814 43.873 42.059 0.000 0.000 1.207 544 L HN 0.377 nan 8.230 nan 0.000 0.445 545 P HA 0.194 nan 4.420 nan 0.000 0.274 545 P C -0.929 176.364 177.300 -0.012 0.000 1.231 545 P CA -0.187 62.905 63.100 -0.013 0.000 0.790 545 P CB 1.343 33.035 31.700 -0.013 0.000 0.951 546 V N -1.718 118.186 119.914 -0.016 0.000 3.160 546 V HA 0.928 5.050 4.120 0.004 0.000 0.310 546 V C 0.113 176.195 176.094 -0.020 0.000 1.181 546 V CA -0.952 61.338 62.300 -0.016 0.000 1.047 546 V CB 1.406 33.219 31.823 -0.018 0.000 1.068 546 V HN 0.676 nan 8.190 nan 0.000 0.441 547 G N -0.665 108.123 108.800 -0.020 0.000 2.522 547 G HA2 0.569 4.531 3.960 0.004 0.000 0.304 547 G HA3 0.569 4.531 3.960 0.004 0.000 0.304 547 G C 0.922 175.806 174.900 -0.027 0.000 1.210 547 G CA -0.227 44.859 45.100 -0.022 0.000 0.960 547 G HN 2.475 nan 8.290 nan 0.000 0.497 548 G N -1.672 107.111 108.800 -0.029 0.000 2.225 548 G HA2 -0.238 3.724 3.960 0.004 0.000 0.267 548 G HA3 -0.238 3.724 3.960 0.004 0.000 0.267 548 G C 1.109 175.986 174.900 -0.039 0.000 1.024 548 G CA 0.613 45.693 45.100 -0.034 0.000 0.784 548 G HN 0.997 nan 8.290 nan 0.000 0.507 549 V N 0.058 119.949 119.914 -0.037 0.000 2.392 549 V HA -0.224 3.899 4.120 0.004 0.000 0.249 549 V C 2.974 179.041 176.094 -0.045 0.000 1.059 549 V CA 2.962 65.238 62.300 -0.041 0.000 1.051 549 V CB -0.792 31.008 31.823 -0.037 0.000 0.658 549 V HN 0.590 nan 8.190 nan 0.000 0.455 550 T N -0.486 114.041 114.554 -0.046 0.000 2.737 550 T HA -0.245 4.107 4.350 0.004 0.000 0.265 550 T C 1.937 176.601 174.700 -0.061 0.000 1.038 550 T CA 1.624 63.692 62.100 -0.055 0.000 1.144 550 T CB -0.278 68.555 68.868 -0.059 0.000 0.866 550 T HN 0.482 nan 8.240 nan 0.000 0.434 551 Q N 1.092 120.858 119.800 -0.057 0.000 2.135 551 Q HA -0.020 4.323 4.340 0.004 0.000 0.204 551 Q C 2.275 178.240 176.000 -0.059 0.000 0.981 551 Q CA 1.334 57.103 55.803 -0.057 0.000 0.856 551 Q CB -0.197 28.512 28.738 -0.049 0.000 0.902 551 Q HN 0.455 nan 8.270 nan 0.000 0.425 552 K N 0.014 120.378 120.400 -0.060 0.000 2.062 552 K HA -0.016 4.306 4.320 0.004 0.000 0.205 552 K C 2.031 178.589 176.600 -0.069 0.000 1.051 552 K CA 0.965 57.210 56.287 -0.070 0.000 0.941 552 K CB -0.092 32.369 32.500 -0.065 0.000 0.719 552 K HN 0.153 nan 8.250 nan 0.000 0.440 553 I N 1.397 121.933 120.570 -0.056 0.000 2.163 553 I HA -0.294 3.878 4.170 0.004 0.000 0.243 553 I C 2.173 178.275 176.117 -0.025 0.000 1.085 553 I CA 1.441 62.715 61.300 -0.043 0.000 1.347 553 I CB -0.207 37.773 38.000 -0.034 0.000 1.044 553 I HN 0.214 nan 8.210 nan 0.000 0.408 554 E N 0.729 120.914 120.200 -0.026 0.000 2.070 554 E HA -0.274 4.078 4.350 0.004 0.000 0.197 554 E C 2.321 178.922 176.600 0.002 0.000 1.004 554 E CA 1.471 57.874 56.400 0.005 0.000 0.805 554 E CB -0.216 29.458 29.700 -0.045 0.000 0.744 554 E HN 0.536 nan 8.360 nan 0.000 0.451 555 A N 1.245 124.040 122.820 -0.042 0.000 1.883 555 A HA -0.215 4.107 4.320 0.004 0.000 0.217 555 A C 2.382 179.905 177.584 -0.103 0.000 1.186 555 A CA 1.980 53.973 52.037 -0.072 0.000 0.624 555 A CB -0.810 18.125 19.000 -0.109 0.000 0.822 555 A HN 0.335 nan 8.150 nan 0.000 0.444 556 A N -0.326 122.429 122.820 -0.108 0.000 1.933 556 A HA -0.073 4.250 4.320 0.004 0.000 0.218 556 A C 2.132 179.677 177.584 -0.064 0.000 1.175 556 A CA 1.502 53.466 52.037 -0.122 0.000 0.628 556 A CB -0.587 18.351 19.000 -0.103 0.000 0.814 556 A HN 0.515 nan 8.150 nan 0.000 0.444 557 I N -0.687 119.871 120.570 -0.020 0.000 2.142 557 I HA -0.331 3.841 4.170 0.004 0.000 0.240 557 I C 2.770 178.892 176.117 0.008 0.000 1.078 557 I CA 1.720 63.025 61.300 0.008 0.000 1.343 557 I CB -0.423 37.618 38.000 0.069 0.000 1.046 557 I HN 0.413 nan 8.210 nan 0.000 0.405 558 Q N 0.326 120.138 119.800 0.021 0.000 2.226 558 Q HA -0.165 4.177 4.340 0.004 0.000 0.204 558 Q C 2.202 178.234 176.000 0.053 0.000 0.975 558 Q CA 1.608 57.430 55.803 0.032 0.000 0.866 558 Q CB -0.235 28.525 28.738 0.037 0.000 0.915 558 Q HN 0.583 nan 8.270 nan 0.000 0.440 559 A N -0.093 122.747 122.820 0.033 0.000 2.167 559 A HA 0.236 4.558 4.320 0.004 0.000 0.214 559 A C 1.506 179.179 177.584 0.148 0.000 1.151 559 A CA 0.764 52.878 52.037 0.128 0.000 0.735 559 A CB -0.358 18.528 19.000 -0.190 0.000 0.802 559 A HN 0.442 nan 8.150 nan 0.000 0.467 560 G N -0.850 107.984 108.800 0.056 0.000 2.176 560 G HA2 -0.213 3.750 3.960 0.004 0.000 0.252 560 G HA3 -0.213 3.750 3.960 0.004 0.000 0.252 560 G C 0.073 174.992 174.900 0.031 0.000 1.024 560 G CA 0.328 45.452 45.100 0.041 0.000 0.755 560 G HN 0.440 nan 8.290 nan 0.000 0.507 561 L N -1.228 119.997 121.223 0.004 0.000 2.472 561 L HA 0.356 4.698 4.340 0.004 0.000 0.260 561 L C 1.812 178.669 176.870 -0.021 0.000 1.209 561 L CA 0.006 54.836 54.840 -0.017 0.000 0.817 561 L CB 0.546 42.569 42.059 -0.059 0.000 1.106 561 L HN 0.134 nan 8.230 nan 0.000 0.479 562 K N 0.324 120.708 120.400 -0.025 0.000 2.308 562 K HA 0.182 4.505 4.320 0.004 0.000 0.197 562 K C -0.282 176.301 176.600 -0.028 0.000 1.049 562 K CA 0.551 56.825 56.287 -0.022 0.000 0.991 562 K CB 0.461 32.951 32.500 -0.017 0.000 0.836 562 K HN 0.430 nan 8.250 nan 0.000 0.500 563 K N 0.537 120.914 120.400 -0.039 0.000 2.508 563 K HA 0.429 4.751 4.320 0.004 0.000 0.260 563 K C -1.769 174.795 176.600 -0.060 0.000 0.949 563 K CA -0.754 55.505 56.287 -0.047 0.000 0.834 563 K CB 3.215 35.688 32.500 -0.044 0.000 1.365 563 K HN -0.226 nan 8.250 nan 0.000 0.437 564 V N 3.733 123.606 119.914 -0.069 0.000 2.623 564 V HA 0.481 4.604 4.120 0.004 0.000 0.304 564 V C -1.289 174.751 176.094 -0.090 0.000 1.054 564 V CA -0.703 61.552 62.300 -0.075 0.000 0.882 564 V CB 1.328 33.111 31.823 -0.067 0.000 1.002 564 V HN 0.657 nan 8.190 nan 0.000 0.424 565 I N 8.019 128.535 120.570 -0.091 0.000 2.342 565 I HA 0.504 4.677 4.170 0.004 0.000 0.291 565 I C 0.046 176.116 176.117 -0.077 0.000 1.010 565 I CA -0.269 60.970 61.300 -0.101 0.000 1.308 565 I CB 1.239 39.183 38.000 -0.093 0.000 1.400 565 I HN 0.666 nan 8.210 nan 0.000 0.488 566 I N 4.640 125.165 120.570 -0.076 0.000 2.934 566 I HA 0.678 4.850 4.170 0.004 0.000 0.306 566 I C -2.865 173.221 176.117 -0.052 0.000 1.110 566 I CA -2.860 58.406 61.300 -0.057 0.000 1.019 566 I CB 2.126 40.094 38.000 -0.052 0.000 1.227 566 I HN 0.179 nan 8.210 nan 0.000 0.434 567 P HA 0.099 nan 4.420 nan 0.000 0.269 567 P C 0.129 177.409 177.300 -0.032 0.000 1.209 567 P CA -0.303 62.777 63.100 -0.033 0.000 0.776 567 P CB 0.774 32.459 31.700 -0.025 0.000 0.876 568 K N 2.057 122.439 120.400 -0.029 0.000 2.074 568 K HA -0.231 4.091 4.320 0.004 0.000 0.209 568 K C 0.671 177.258 176.600 -0.021 0.000 1.048 568 K CA 1.858 58.130 56.287 -0.025 0.000 0.926 568 K CB -0.286 32.203 32.500 -0.019 0.000 0.713 568 K HN 0.391 nan 8.250 nan 0.000 0.444 569 D N 0.007 120.397 120.400 -0.018 0.000 2.378 569 D HA -0.047 4.595 4.640 0.004 0.000 0.227 569 D C 0.492 176.781 176.300 -0.017 0.000 1.012 569 D CA 0.765 54.756 54.000 -0.015 0.000 0.905 569 D CB -0.074 40.719 40.800 -0.012 0.000 0.895 569 D HN 0.343 nan 8.370 nan 0.000 0.532 570 N N -0.938 117.749 118.700 -0.022 0.000 2.205 570 N HA 0.197 4.939 4.740 0.004 0.000 0.201 570 N C 1.292 176.786 175.510 -0.026 0.000 1.128 570 N CA -0.150 52.886 53.050 -0.024 0.000 0.867 570 N CB 0.742 39.213 38.487 -0.027 0.000 0.996 570 N HN 0.059 nan 8.380 nan 0.000 0.503 571 I N 0.991 121.546 120.570 -0.025 0.000 2.286 571 I HA -0.243 3.929 4.170 0.004 0.000 0.248 571 I C 1.103 177.207 176.117 -0.022 0.000 1.115 571 I CA 1.177 62.462 61.300 -0.025 0.000 1.392 571 I CB -0.063 37.923 38.000 -0.023 0.000 1.065 571 I HN 0.123 nan 8.210 nan 0.000 0.418 572 D N 0.507 120.895 120.400 -0.019 0.000 2.312 572 D HA -0.123 4.520 4.640 0.004 0.000 0.211 572 D C 1.288 177.577 176.300 -0.019 0.000 0.964 572 D CA 0.891 54.881 54.000 -0.017 0.000 0.877 572 D CB -0.315 40.476 40.800 -0.015 0.000 0.924 572 D HN 0.373 nan 8.370 nan 0.000 0.515 573 D N 0.072 120.459 120.400 -0.022 0.000 2.340 573 D HA 0.006 4.648 4.640 0.004 0.000 0.220 573 D C 0.225 176.507 176.300 -0.029 0.000 1.039 573 D CA 0.096 54.082 54.000 -0.024 0.000 0.866 573 D CB 0.811 41.596 40.800 -0.024 0.000 0.913 573 D HN 0.028 nan 8.370 nan 0.000 0.523 574 V N 2.829 122.726 119.914 -0.028 0.000 2.352 574 V HA 0.031 4.153 4.120 0.004 0.000 0.253 574 V C 0.086 176.161 176.094 -0.032 0.000 1.083 574 V CA -0.164 62.117 62.300 -0.031 0.000 0.993 574 V CB 0.560 32.367 31.823 -0.028 0.000 1.111 574 V HN -0.007 nan 8.190 nan 0.000 0.490 575 L N 6.950 128.149 121.223 -0.040 0.000 2.556 575 L HA 0.301 4.643 4.340 0.004 0.000 0.245 575 L C 0.850 177.683 176.870 -0.061 0.000 1.174 575 L CA -0.141 54.673 54.840 -0.043 0.000 1.117 575 L CB -0.271 41.763 42.059 -0.042 0.000 1.409 575 L HN 0.470 nan 8.230 nan 0.000 0.411 576 L N 0.069 121.262 121.223 -0.051 0.000 1.961 576 L HA 0.098 4.441 4.340 0.004 0.000 0.210 576 L C 0.778 177.581 176.870 -0.112 0.000 1.072 576 L CA 1.299 56.102 54.840 -0.062 0.000 0.749 576 L CB -0.670 41.388 42.059 -0.002 0.000 0.889 576 L HN 0.528 nan 8.230 nan 0.000 0.432 577 D N -4.994 115.377 120.400 -0.048 0.000 3.056 577 D HA 0.282 4.924 4.640 0.004 0.000 0.309 577 D C -0.260 176.056 176.300 0.026 0.000 1.278 577 D CA 0.317 54.306 54.000 -0.018 0.000 0.706 577 D CB -0.741 40.070 40.800 0.019 0.000 1.276 577 D HN 0.071 nan 8.370 nan 0.000 0.454 578 A N -0.621 122.229 122.820 0.050 0.000 2.211 578 A HA 0.305 4.627 4.320 0.004 0.000 0.208 578 A C 1.084 178.702 177.584 0.057 0.000 1.250 578 A CA 0.464 52.526 52.037 0.042 0.000 0.935 578 A CB 0.086 19.101 19.000 0.025 0.000 0.982 578 A HN 0.382 nan 8.150 nan 0.000 0.490 579 E N -0.656 119.601 120.200 0.096 0.000 2.474 579 E HA 0.082 4.434 4.350 0.004 0.000 0.194 579 E C 1.158 177.780 176.600 0.036 0.000 1.041 579 E CA 0.268 56.708 56.400 0.066 0.000 0.874 579 E CB -0.001 29.738 29.700 0.066 0.000 0.914 579 E HN 0.699 nan 8.360 nan 0.000 0.498 580 H N 0.824 119.887 119.070 -0.011 0.000 2.553 580 H HA 0.057 4.615 4.556 0.004 0.000 0.276 580 H C 0.211 175.530 175.328 -0.015 0.000 0.979 580 H CA 0.290 56.330 56.048 -0.014 0.000 1.268 580 H CB 0.553 30.305 29.762 -0.016 0.000 1.450 580 H HN 0.251 nan 8.280 nan 0.000 0.527 581 E N 1.285 121.544 120.200 0.098 0.000 2.052 581 E HA 0.373 4.725 4.350 0.004 0.000 0.283 581 E C -0.138 176.473 176.600 0.018 0.000 1.071 581 E CA -0.633 55.793 56.400 0.043 0.000 0.851 581 E CB 1.122 30.840 29.700 0.030 0.000 1.066 581 E HN 0.156 nan 8.360 nan 0.000 0.396 582 G N 3.193 111.996 108.800 0.005 0.000 2.675 582 G HA2 0.183 4.145 3.960 0.004 0.000 0.297 582 G HA3 0.183 4.145 3.960 0.004 0.000 0.297 582 G C 0.028 174.920 174.900 -0.013 0.000 1.399 582 G CA -0.806 44.296 45.100 0.003 0.000 0.981 582 G HN 0.418 nan 8.290 nan 0.000 0.519 583 K N 1.594 121.980 120.400 -0.022 0.000 2.444 583 K HA 0.324 4.646 4.320 0.004 0.000 0.193 583 K C 0.237 176.822 176.600 -0.026 0.000 1.024 583 K CA 0.290 56.550 56.287 -0.044 0.000 1.077 583 K CB 0.342 32.783 32.500 -0.098 0.000 0.833 583 K HN 0.490 nan 8.250 nan 0.000 0.517 584 I N 0.296 120.858 120.570 -0.013 0.000 2.841 584 I HA 0.064 4.237 4.170 0.004 0.000 0.298 584 I C -1.587 174.519 176.117 -0.018 0.000 1.304 584 I CA -0.981 60.310 61.300 -0.016 0.000 1.019 584 I CB 2.265 40.256 38.000 -0.015 0.000 1.282 584 I HN -0.147 nan 8.210 nan 0.000 0.432 585 E N 5.572 125.758 120.200 -0.024 0.000 2.259 585 E HA 0.372 4.724 4.350 0.004 0.000 0.281 585 E C -1.618 174.954 176.600 -0.045 0.000 1.037 585 E CA -0.169 56.214 56.400 -0.029 0.000 0.854 585 E CB 1.138 30.823 29.700 -0.026 0.000 1.051 585 E HN 0.296 nan 8.360 nan 0.000 0.409 586 V N 6.648 126.533 119.914 -0.047 0.000 2.439 586 V HA 0.352 4.474 4.120 0.004 0.000 0.282 586 V C 0.164 176.204 176.094 -0.089 0.000 1.039 586 V CA -0.540 61.723 62.300 -0.062 0.000 0.913 586 V CB 1.004 32.800 31.823 -0.046 0.000 0.983 586 V HN 0.659 nan 8.190 nan 0.000 0.460 587 I N 7.595 128.087 120.570 -0.129 0.000 2.437 587 I HA 0.348 4.520 4.170 0.004 0.000 0.279 587 I C -2.353 173.663 176.117 -0.169 0.000 1.028 587 I CA -1.853 59.325 61.300 -0.203 0.000 1.142 587 I CB 2.094 39.866 38.000 -0.380 0.000 1.266 587 I HN 0.435 nan 8.210 nan 0.000 0.461 588 P HA 0.201 nan 4.420 nan 0.000 0.276 588 P C -0.735 176.519 177.300 -0.077 0.000 1.230 588 P CA -0.116 62.935 63.100 -0.082 0.000 0.776 588 P CB 1.677 33.345 31.700 -0.053 0.000 0.888 589 V N -0.162 119.717 119.914 -0.058 0.000 2.925 589 V HA 0.600 4.723 4.120 0.004 0.000 0.311 589 V C 0.781 176.858 176.094 -0.027 0.000 1.104 589 V CA -0.468 61.810 62.300 -0.037 0.000 0.954 589 V CB 1.588 33.389 31.823 -0.037 0.000 1.022 589 V HN 0.564 nan 8.190 nan 0.000 0.427 590 S N 1.943 117.631 115.700 -0.020 0.000 2.520 590 S HA 0.480 4.953 4.470 0.004 0.000 0.219 590 S C 0.592 175.178 174.600 -0.024 0.000 1.028 590 S CA -0.413 57.776 58.200 -0.019 0.000 0.921 590 S CB 0.105 63.298 63.200 -0.012 0.000 0.844 590 S HN 0.838 nan 8.310 nan 0.000 0.495 591 R N -0.635 119.844 120.500 -0.036 0.000 2.774 591 R HA 0.504 4.846 4.340 0.004 0.000 0.272 591 R C 0.043 176.286 176.300 -0.094 0.000 1.000 591 R CA -0.683 55.383 56.100 -0.057 0.000 0.906 591 R CB 1.091 31.354 30.300 -0.062 0.000 1.227 591 R HN 0.077 nan 8.270 nan 0.000 0.468 592 I N 2.212 122.702 120.570 -0.134 0.000 2.394 592 I HA -0.242 3.930 4.170 0.004 0.000 0.251 592 I C 1.798 177.726 176.117 -0.316 0.000 1.136 592 I CA 1.626 62.810 61.300 -0.193 0.000 1.425 592 I CB -0.151 37.742 38.000 -0.178 0.000 1.079 592 I HN 0.642 nan 8.210 nan 0.000 0.425 593 N N 0.329 118.791 118.700 -0.397 0.000 2.244 593 N HA -0.234 4.508 4.740 0.004 0.000 0.183 593 N C 1.509 176.885 175.510 -0.223 0.000 1.016 593 N CA 1.502 54.272 53.050 -0.467 0.000 0.866 593 N CB -0.686 37.569 38.487 -0.386 0.000 0.980 593 N HN 0.531 nan 8.380 nan 0.000 0.430 594 E N 0.682 120.810 120.200 -0.120 0.000 2.110 594 E HA -0.076 4.277 4.350 0.004 0.000 0.193 594 E C 2.093 178.748 176.600 0.092 0.000 0.988 594 E CA 0.979 57.378 56.400 -0.001 0.000 0.804 594 E CB 0.028 29.752 29.700 0.041 0.000 0.745 594 E HN 0.139 nan 8.360 nan 0.000 0.458 595 V N 1.605 121.522 119.914 0.006 0.000 2.295 595 V HA -0.263 3.860 4.120 0.004 0.000 0.246 595 V C 2.291 178.391 176.094 0.009 0.000 1.049 595 V CA 1.542 63.853 62.300 0.018 0.000 1.024 595 V CB -0.435 31.364 31.823 -0.040 0.000 0.648 595 V HN 0.268 nan 8.190 nan 0.000 0.447 596 L N -0.588 120.587 121.223 -0.079 0.000 2.056 596 L HA -0.103 4.239 4.340 0.004 0.000 0.207 596 L C 2.724 179.562 176.870 -0.054 0.000 1.078 596 L CA 1.232 56.025 54.840 -0.079 0.000 0.749 596 L CB -0.747 41.215 42.059 -0.163 0.000 0.901 596 L HN 0.326 nan 8.230 nan 0.000 0.433 597 E N -0.033 120.109 120.200 -0.097 0.000 2.085 597 E HA -0.251 4.102 4.350 0.004 0.000 0.194 597 E C 1.997 178.485 176.600 -0.187 0.000 0.994 597 E CA 1.665 57.972 56.400 -0.155 0.000 0.801 597 E CB -0.343 29.210 29.700 -0.244 0.000 0.743 597 E HN 0.649 nan 8.360 nan 0.000 0.453 598 H N -0.749 118.310 119.070 -0.018 0.000 2.529 598 H HA -0.031 4.527 4.556 0.004 0.000 0.277 598 H C 1.966 177.302 175.328 0.014 0.000 0.999 598 H CA 1.185 57.231 56.048 -0.004 0.000 1.256 598 H CB 0.470 30.220 29.762 -0.019 0.000 1.402 598 H HN 0.115 nan 8.280 nan 0.000 0.566 599 V N -2.773 117.208 119.914 0.110 0.000 3.539 599 V HA 0.238 4.360 4.120 0.004 0.000 0.262 599 V C 0.506 176.685 176.094 0.142 0.000 1.381 599 V CA -0.195 62.163 62.300 0.096 0.000 1.060 599 V CB 0.056 31.909 31.823 0.050 0.000 0.842 599 V HN 0.022 nan 8.190 nan 0.000 0.445 600 L N 2.241 123.530 121.223 0.109 0.000 2.397 600 L HA 0.380 4.722 4.340 0.004 0.000 0.271 600 L C 0.601 177.553 176.870 0.136 0.000 1.148 600 L CA 0.094 55.007 54.840 0.121 0.000 0.825 600 L CB 0.879 42.973 42.059 0.057 0.000 1.117 600 L HN 0.349 nan 8.230 nan 0.000 0.456 601 E N 2.053 122.313 120.200 0.101 0.000 2.414 601 E HA -0.046 4.306 4.350 0.004 0.000 0.263 601 E C -0.688 175.842 176.600 -0.117 0.000 1.000 601 E CA -0.593 55.696 56.400 -0.185 0.000 0.914 601 E CB 0.619 30.072 29.700 -0.411 0.000 0.948 601 E HN 0.389 nan 8.360 nan 0.000 0.444 602 D N 2.124 122.447 120.400 -0.128 0.000 2.414 602 D HA 0.357 5.000 4.640 0.004 0.000 0.242 602 D C 0.226 176.476 176.300 -0.084 0.000 1.129 602 D CA 0.894 54.847 54.000 -0.077 0.000 0.885 602 D CB 1.421 42.184 40.800 -0.061 0.000 1.198 602 D HN 0.646 nan 8.370 nan 0.000 0.437 603 G N 0.882 109.651 108.800 -0.051 0.000 2.333 603 G HA2 -0.023 3.939 3.960 0.004 0.000 0.288 603 G HA3 -0.023 3.939 3.960 0.004 0.000 0.288 603 G C 0.306 175.192 174.900 -0.024 0.000 1.286 603 G CA -0.598 44.477 45.100 -0.043 0.000 0.865 603 G HN 0.317 nan 8.290 nan 0.000 0.506 604 K N -0.093 120.295 120.400 -0.019 0.000 2.103 604 K HA 0.041 4.363 4.320 0.004 0.000 0.204 604 K C 2.392 178.990 176.600 -0.002 0.000 1.052 604 K CA 1.199 57.480 56.287 -0.010 0.000 0.945 604 K CB -0.027 32.468 32.500 -0.010 0.000 0.722 604 K HN 0.340 nan 8.250 nan 0.000 0.443 605 K N 1.250 121.648 120.400 -0.003 0.000 2.057 605 K HA -0.163 4.159 4.320 0.004 0.000 0.207 605 K C 2.170 178.781 176.600 0.018 0.000 1.049 605 K CA 1.243 57.534 56.287 0.008 0.000 0.931 605 K CB -0.018 32.486 32.500 0.006 0.000 0.714 605 K HN 0.040 nan 8.250 nan 0.000 0.440 606 K N 0.955 121.362 120.400 0.011 0.000 2.057 606 K HA -0.161 4.162 4.320 0.004 0.000 0.207 606 K C 1.694 178.310 176.600 0.027 0.000 1.049 606 K CA 1.503 57.803 56.287 0.021 0.000 0.931 606 K CB 0.042 32.544 32.500 0.003 0.000 0.714 606 K HN 0.048 nan 8.250 nan 0.000 0.440 607 N N 0.943 119.650 118.700 0.013 0.000 2.120 607 N HA -0.174 4.568 4.740 0.004 0.000 0.188 607 N C 1.788 177.313 175.510 0.025 0.000 1.024 607 N CA 1.051 54.110 53.050 0.014 0.000 0.852 607 N CB -0.310 38.179 38.487 0.003 0.000 1.003 607 N HN 0.269 nan 8.380 nan 0.000 0.424 608 R N 0.502 121.015 120.500 0.022 0.000 2.083 608 R HA -0.106 4.237 4.340 0.004 0.000 0.237 608 R C 2.108 178.429 176.300 0.035 0.000 1.137 608 R CA 1.114 57.226 56.100 0.020 0.000 0.951 608 R CB -0.458 29.850 30.300 0.014 0.000 0.851 608 R HN 0.125 nan 8.270 nan 0.000 0.434 609 L N 0.593 121.852 121.223 0.060 0.000 2.017 609 L HA -0.173 4.169 4.340 0.004 0.000 0.208 609 L C 2.176 179.162 176.870 0.193 0.000 1.073 609 L CA 1.766 56.673 54.840 0.112 0.000 0.745 609 L CB -0.291 41.859 42.059 0.152 0.000 0.894 609 L HN 0.256 nan 8.230 nan 0.000 0.432 610 M N -0.845 118.854 119.600 0.165 0.000 2.296 610 M HA -0.114 4.368 4.480 0.004 0.000 0.265 610 M C 2.531 178.913 176.300 0.137 0.000 1.064 610 M CA 1.617 57.028 55.300 0.185 0.000 1.109 610 M CB -1.653 30.994 32.600 0.078 0.000 1.396 610 M HN 0.620 nan 8.290 nan 0.000 0.430 611 S N 0.369 116.112 115.700 0.072 0.000 2.419 611 S HA -0.124 4.348 4.470 0.004 0.000 0.233 611 S C 1.827 176.437 174.600 0.017 0.000 1.016 611 S CA 0.956 59.179 58.200 0.038 0.000 0.974 611 S CB -0.284 62.928 63.200 0.019 0.000 0.786 611 S HN 0.498 nan 8.310 nan 0.000 0.492 612 K N -0.382 120.005 120.400 -0.022 0.000 2.296 612 K HA 0.143 4.466 4.320 0.004 0.000 0.200 612 K C 0.835 177.290 176.600 -0.241 0.000 1.048 612 K CA 0.822 57.029 56.287 -0.134 0.000 0.966 612 K CB -0.193 32.174 32.500 -0.221 0.000 0.754 612 K HN 0.434 nan 8.250 nan 0.000 0.466 613 F N 1.275 121.200 119.950 -0.043 0.000 2.765 613 F HA 0.107 4.635 4.527 0.003 0.000 0.302 613 F C 1.529 177.238 175.800 -0.151 0.000 1.111 613 F CA 0.323 58.221 58.000 -0.171 0.000 1.359 613 F CB 0.166 39.066 39.000 -0.168 0.000 1.097 613 F HN -0.160 nan 8.300 nan 0.000 0.577 614 K N 0.478 120.919 120.400 0.068 0.000 2.160 614 K HA -0.214 4.109 4.320 0.004 0.000 0.206 614 K C 1.629 178.250 176.600 0.034 0.000 1.047 614 K CA 1.611 57.924 56.287 0.043 0.000 0.930 614 K CB -0.193 32.328 32.500 0.036 0.000 0.720 614 K HN 0.374 nan 8.250 nan 0.000 0.450 615 E N 0.657 120.887 120.200 0.050 0.000 2.274 615 E HA -0.100 4.252 4.350 0.004 0.000 0.194 615 E C 1.904 178.552 176.600 0.080 0.000 0.996 615 E CA 0.374 56.840 56.400 0.110 0.000 0.840 615 E CB 0.082 29.922 29.700 0.232 0.000 0.772 615 E HN 0.262 nan 8.360 nan 0.000 0.491 616 L N 0.891 122.039 121.223 -0.124 0.000 2.131 616 L HA -0.147 4.195 4.340 0.004 0.000 0.206 616 L C 2.016 178.858 176.870 -0.047 0.000 1.087 616 L CA 1.125 55.851 54.840 -0.191 0.000 0.767 616 L CB 0.001 41.831 42.059 -0.383 0.000 0.917 616 L HN 0.115 nan 8.230 nan 0.000 0.441 617 E N -0.043 120.142 120.200 -0.025 0.000 2.085 617 E HA -0.184 4.169 4.350 0.004 0.000 0.194 617 E C 0.917 177.524 176.600 0.011 0.000 0.994 617 E CA 0.709 57.106 56.400 -0.006 0.000 0.801 617 E CB -0.049 29.652 29.700 0.002 0.000 0.743 617 E HN 0.418 nan 8.360 nan 0.000 0.453 618 L N 0.000 121.238 121.223 0.024 0.000 2.949 618 L HA 0.000 4.342 4.340 0.004 0.000 0.249 618 L CA 0.000 54.860 54.840 0.033 0.000 0.813 618 L CB 0.000 42.083 42.059 0.040 0.000 0.961 618 L HN 0.000 nan 8.230 nan 0.000 0.502