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 1z0t_1_C DATA FIRST_RESID 417 DATA SEQUENCE KLFITEGYEV GRVNGLAVIG ESAGIVLPII AEVTPSMXXX EGRVIATGRL DATA SEQUENCE QEIAREAVMN VSAIIKKYTG RDISNMDVHI QFVGTYEGVE GDSASISIAT DATA SEQUENCE AVISAIEGIP VDQSVAMTGS LSVKGEVLPV GGVTQKIEAA IQAGLKKVII DATA SEQUENCE PKDNIDDVLL DAEHEGKIEV IPVSRINEVL EHVLEDGKKK NRLMSKFKE 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 417 K HA 0.000 nan 4.320 nan 0.000 0.191 417 K C 0.000 176.399 176.600 -0.336 0.000 0.988 417 K CA 0.000 56.130 56.287 -0.261 0.000 0.838 417 K CB 0.000 32.274 32.500 -0.377 0.000 1.064 418 L N 0.817 121.766 121.223 -0.457 0.000 2.616 418 L HA 0.384 4.724 4.340 -0.000 0.000 0.229 418 L C -0.102 176.696 176.870 -0.120 0.000 1.110 418 L CA 0.350 55.062 54.840 -0.214 0.000 0.884 418 L CB -0.098 41.972 42.059 0.018 0.000 1.115 418 L HN 0.547 nan 8.230 nan 0.000 0.481 419 F N -2.390 117.579 119.950 0.031 0.000 2.593 419 F HA 0.639 5.166 4.527 -0.000 0.000 0.320 419 F C -0.139 175.669 175.800 0.013 0.000 1.060 419 F CA -1.622 56.395 58.000 0.029 0.000 0.940 419 F CB 0.748 39.768 39.000 0.033 0.000 1.268 419 F HN -0.426 nan 8.300 nan 0.000 0.475 420 I N 1.876 122.532 120.570 0.143 0.000 2.325 420 I HA 0.131 4.301 4.170 -0.000 0.000 0.291 420 I C 1.185 177.396 176.117 0.158 0.000 1.019 420 I CA -0.260 61.087 61.300 0.079 0.000 1.302 420 I CB 1.279 39.304 38.000 0.043 0.000 1.401 420 I HN 0.934 nan 8.210 nan 0.000 0.485 421 T N 2.303 116.949 114.554 0.153 0.000 3.085 421 T HA 0.059 4.409 4.350 -0.000 0.000 0.263 421 T C 0.531 175.258 174.700 0.045 0.000 1.127 421 T CA 0.265 62.452 62.100 0.146 0.000 1.103 421 T CB 0.091 69.048 68.868 0.148 0.000 0.921 421 T HN 0.737 nan 8.240 nan 0.000 0.510 422 E N 0.112 120.323 120.200 0.019 0.000 2.460 422 E HA 0.535 4.885 4.350 -0.000 0.000 0.277 422 E C 0.115 176.701 176.600 -0.024 0.000 1.010 422 E CA -0.751 55.636 56.400 -0.021 0.000 0.838 422 E CB 1.019 30.721 29.700 0.003 0.000 1.448 422 E HN 0.415 nan 8.360 nan 0.000 0.462 423 G N -0.550 108.235 108.800 -0.026 0.000 2.828 423 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.463 423 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.463 423 G C -1.512 173.330 174.900 -0.097 0.000 1.394 423 G CA -0.289 44.850 45.100 0.066 0.000 0.862 423 G HN 0.452 nan 8.290 nan 0.000 0.540 424 Y N 0.563 120.873 120.300 0.017 0.000 2.393 424 Y HA 0.657 5.207 4.550 -0.000 0.000 0.341 424 Y C 0.536 176.445 175.900 0.015 0.000 0.988 424 Y CA -0.606 57.503 58.100 0.016 0.000 1.078 424 Y CB 2.191 40.657 38.460 0.010 0.000 1.203 424 Y HN 0.511 nan 8.280 nan 0.000 0.453 425 E N 1.864 122.136 120.200 0.120 0.000 2.308 425 E HA 0.276 4.626 4.350 -0.000 0.000 0.275 425 E C -1.281 175.362 176.600 0.071 0.000 0.890 425 E CA -0.873 55.578 56.400 0.084 0.000 0.754 425 E CB 2.973 32.703 29.700 0.050 0.000 1.207 425 E HN 0.314 nan 8.360 nan 0.000 0.426 426 V N 1.323 121.273 119.914 0.060 0.000 2.599 426 V HA 0.146 4.266 4.120 -0.000 0.000 0.300 426 V C 1.412 177.527 176.094 0.035 0.000 1.034 426 V CA 1.523 63.851 62.300 0.047 0.000 1.115 426 V CB 0.434 32.279 31.823 0.037 0.000 0.934 426 V HN 1.005 nan 8.190 nan 0.000 0.485 427 G N 4.491 113.309 108.800 0.031 0.000 2.283 427 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.280 427 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.280 427 G C 0.224 175.133 174.900 0.015 0.000 1.029 427 G CA 0.069 45.182 45.100 0.021 0.000 0.840 427 G HN 0.577 nan 8.290 nan 0.000 0.505 428 R N -0.551 119.961 120.500 0.020 0.000 2.507 428 R HA 0.512 4.852 4.340 -0.000 0.000 0.298 428 R C -0.774 175.539 176.300 0.020 0.000 1.087 428 R CA -0.431 55.682 56.100 0.022 0.000 0.917 428 R CB 1.981 32.298 30.300 0.029 0.000 1.173 428 R HN 0.167 nan 8.270 nan 0.000 0.472 429 V N 2.930 122.858 119.914 0.023 0.000 2.735 429 V HA 0.362 4.482 4.120 -0.000 0.000 0.310 429 V C -0.114 176.000 176.094 0.034 0.000 1.061 429 V CA -1.095 61.216 62.300 0.018 0.000 0.913 429 V CB 2.489 34.321 31.823 0.014 0.000 1.005 429 V HN 0.500 nan 8.190 nan 0.000 0.428 430 N N 3.418 122.125 118.700 0.012 0.000 2.645 430 N HA 0.335 5.075 4.740 -0.000 0.000 0.233 430 N C 0.378 175.872 175.510 -0.028 0.000 1.058 430 N CA 0.091 53.137 53.050 -0.007 0.000 0.942 430 N CB 1.669 40.124 38.487 -0.053 0.000 1.210 430 N HN 0.920 nan 8.380 nan 0.000 0.512 431 G N 0.707 109.508 108.800 0.001 0.000 2.653 431 G HA2 0.528 4.487 3.960 -0.000 0.000 0.265 431 G HA3 0.528 4.487 3.960 -0.000 0.000 0.265 431 G C -0.185 174.682 174.900 -0.054 0.000 1.237 431 G CA -0.304 44.791 45.100 -0.008 0.000 0.946 431 G HN 0.416 nan 8.290 nan 0.000 0.522 432 L N -0.562 120.622 121.223 -0.064 0.000 2.354 432 L HA 0.781 5.121 4.340 -0.000 0.000 0.264 432 L C 0.336 177.144 176.870 -0.104 0.000 1.008 432 L CA -0.727 54.057 54.840 -0.094 0.000 0.819 432 L CB 2.231 44.239 42.059 -0.084 0.000 1.339 432 L HN 0.788 nan 8.230 nan 0.000 0.420 433 A N 0.970 123.711 122.820 -0.132 0.000 2.535 433 A HA 0.901 5.221 4.320 -0.000 0.000 0.296 433 A C -1.432 176.075 177.584 -0.128 0.000 1.248 433 A CA -0.436 51.509 52.037 -0.153 0.000 0.686 433 A CB 1.818 20.666 19.000 -0.253 0.000 1.315 433 A HN 0.598 nan 8.150 nan 0.000 0.460 434 V N -1.081 118.758 119.914 -0.126 0.000 2.656 434 V HA 0.739 4.859 4.120 -0.000 0.000 0.307 434 V C -0.533 175.512 176.094 -0.082 0.000 1.051 434 V CA -0.638 61.610 62.300 -0.088 0.000 0.893 434 V CB 1.304 33.090 31.823 -0.062 0.000 0.999 434 V HN 0.935 nan 8.190 nan 0.000 0.426 435 I N 3.860 124.402 120.570 -0.047 0.000 2.281 435 I HA 0.772 4.942 4.170 -0.000 0.000 0.293 435 I C 1.159 177.267 176.117 -0.014 0.000 1.085 435 I CA 0.430 61.718 61.300 -0.019 0.000 1.257 435 I CB -0.130 37.883 38.000 0.021 0.000 1.430 435 I HN 1.239 nan 8.210 nan 0.000 0.489 436 G N 6.484 115.271 108.800 -0.021 0.000 2.779 436 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.284 436 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.284 436 G C 0.221 175.107 174.900 -0.022 0.000 1.326 436 G CA 0.638 45.729 45.100 -0.016 0.000 0.983 436 G HN 0.740 nan 8.290 nan 0.000 0.555 437 E N -0.078 120.112 120.200 -0.017 0.000 3.068 437 E HA 0.352 4.702 4.350 -0.000 0.000 0.156 437 E C 1.099 177.690 176.600 -0.015 0.000 0.914 437 E CA 0.937 57.326 56.400 -0.019 0.000 1.393 437 E CB 0.124 29.813 29.700 -0.018 0.000 1.016 437 E HN 0.663 nan 8.360 nan 0.000 0.434 438 S N -0.333 115.360 115.700 -0.011 0.000 2.406 438 S HA 0.502 4.972 4.470 -0.000 0.000 0.224 438 S C 1.098 175.693 174.600 -0.008 0.000 1.030 438 S CA 0.330 58.526 58.200 -0.007 0.000 0.958 438 S CB 0.365 63.563 63.200 -0.002 0.000 0.811 438 S HN 0.326 nan 8.310 nan 0.000 0.489 439 A N 0.291 123.105 122.820 -0.010 0.000 2.606 439 A HA 0.733 5.053 4.320 -0.000 0.000 0.293 439 A C -0.002 177.570 177.584 -0.020 0.000 1.082 439 A CA -0.399 51.633 52.037 -0.009 0.000 0.685 439 A CB 0.644 19.646 19.000 0.003 0.000 1.284 439 A HN 0.505 nan 8.150 nan 0.000 0.408 440 G N -0.439 108.346 108.800 -0.024 0.000 2.572 440 G HA2 0.610 4.570 3.960 -0.000 0.000 0.261 440 G HA3 0.610 4.570 3.960 -0.000 0.000 0.261 440 G C -0.320 174.557 174.900 -0.039 0.000 1.197 440 G CA -0.013 45.063 45.100 -0.040 0.000 0.870 440 G HN 1.367 nan 8.290 nan 0.000 0.548 441 I N -1.713 118.818 120.570 -0.066 0.000 2.827 441 I HA 0.386 4.556 4.170 -0.000 0.000 0.298 441 I C -0.381 175.670 176.117 -0.110 0.000 1.235 441 I CA -1.370 59.897 61.300 -0.055 0.000 1.021 441 I CB 2.012 40.003 38.000 -0.016 0.000 1.259 441 I HN 0.270 nan 8.210 nan 0.000 0.427 442 V N 4.109 123.923 119.914 -0.167 0.000 2.572 442 V HA 0.184 4.304 4.120 -0.000 0.000 0.291 442 V C -0.192 175.865 176.094 -0.063 0.000 1.039 442 V CA -0.065 62.083 62.300 -0.252 0.000 1.055 442 V CB 1.068 32.471 31.823 -0.700 0.000 0.969 442 V HN 0.549 nan 8.190 nan 0.000 0.482 443 L N 9.183 130.379 121.223 -0.045 0.000 2.384 443 L HA 0.640 4.980 4.340 -0.000 0.000 0.261 443 L C -2.525 174.447 176.870 0.171 0.000 1.024 443 L CA -1.878 52.991 54.840 0.048 0.000 0.899 443 L CB 1.555 43.528 42.059 -0.144 0.000 1.243 443 L HN 0.405 nan 8.230 nan 0.000 0.449 444 P HA 0.559 nan 4.420 nan 0.000 0.286 444 P C -0.868 176.579 177.300 0.244 0.000 1.261 444 P CA -0.254 62.981 63.100 0.225 0.000 0.821 444 P CB 1.922 33.784 31.700 0.270 0.000 1.013 445 I N 1.353 121.997 120.570 0.124 0.000 3.174 445 I HA 0.538 4.708 4.170 -0.000 0.000 0.313 445 I C -0.338 175.763 176.117 -0.028 0.000 1.155 445 I CA -1.132 60.160 61.300 -0.013 0.000 0.977 445 I CB 2.119 40.062 38.000 -0.094 0.000 1.248 445 I HN 0.142 nan 8.210 nan 0.000 0.453 446 I N 1.703 122.222 120.570 -0.084 0.000 2.571 446 I HA 0.696 4.866 4.170 -0.000 0.000 0.289 446 I C -0.523 175.553 176.117 -0.068 0.000 1.115 446 I CA -0.587 60.684 61.300 -0.048 0.000 1.045 446 I CB 1.956 39.941 38.000 -0.025 0.000 1.238 446 I HN 0.552 nan 8.210 nan 0.000 0.424 447 A N 4.877 127.674 122.820 -0.037 0.000 2.312 447 A HA 0.913 5.233 4.320 -0.000 0.000 0.328 447 A C -0.572 177.023 177.584 0.017 0.000 1.158 447 A CA -0.398 51.630 52.037 -0.015 0.000 0.821 447 A CB 1.097 20.090 19.000 -0.012 0.000 1.170 447 A HN 0.782 nan 8.150 nan 0.000 0.490 448 E N 0.003 120.236 120.200 0.055 0.000 2.321 448 E HA 0.476 4.826 4.350 -0.000 0.000 0.278 448 E C -1.460 175.216 176.600 0.128 0.000 0.902 448 E CA -0.761 55.681 56.400 0.069 0.000 0.758 448 E CB 2.351 32.078 29.700 0.044 0.000 1.213 448 E HN 0.707 nan 8.360 nan 0.000 0.426 449 V N -0.629 119.342 119.914 0.095 0.000 2.604 449 V HA 0.835 4.955 4.120 -0.000 0.000 0.305 449 V C -0.227 175.931 176.094 0.107 0.000 1.043 449 V CA -0.512 61.856 62.300 0.114 0.000 0.888 449 V CB 1.486 33.345 31.823 0.060 0.000 0.995 449 V HN 0.789 nan 8.190 nan 0.000 0.429 450 T N 2.157 116.801 114.554 0.150 0.000 2.912 450 T HA 0.785 5.135 4.350 -0.000 0.000 0.288 450 T C -2.778 171.968 174.700 0.076 0.000 1.030 450 T CA -2.245 59.918 62.100 0.106 0.000 1.020 450 T CB 1.829 70.777 68.868 0.133 0.000 1.056 450 T HN 0.634 nan 8.240 nan 0.000 0.480 451 P HA 0.125 nan 4.420 nan 0.000 0.271 451 P C 0.680 177.999 177.300 0.031 0.000 1.238 451 P CA -0.356 62.763 63.100 0.031 0.000 0.794 451 P CB 0.342 32.058 31.700 0.025 0.000 0.959 452 S N 0.347 116.058 115.700 0.018 0.000 2.556 452 S HA 0.215 4.685 4.470 -0.000 0.000 0.216 452 S C 0.705 175.314 174.600 0.015 0.000 0.970 452 S CA -0.052 58.157 58.200 0.015 0.000 0.912 452 S CB -1.196 62.005 63.200 0.002 0.000 0.790 452 S HN 0.596 nan 8.310 nan 0.000 0.504 458 G N 3.214 112.006 108.800 -0.014 0.000 2.670 458 G HA2 0.416 4.376 3.960 -0.000 0.000 0.233 458 G HA3 0.416 4.376 3.960 -0.000 0.000 0.233 458 G C -0.389 174.490 174.900 -0.035 0.000 1.251 458 G CA -0.066 45.020 45.100 -0.024 0.000 0.849 458 G HN 0.519 nan 8.290 nan 0.000 0.588 459 R N -0.998 119.467 120.500 -0.057 0.000 2.710 459 R HA 0.382 4.722 4.340 -0.000 0.000 0.270 459 R C -1.519 174.721 176.300 -0.101 0.000 1.021 459 R CA -0.909 55.151 56.100 -0.067 0.000 0.889 459 R CB 2.323 32.583 30.300 -0.067 0.000 1.243 459 R HN 0.341 nan 8.270 nan 0.000 0.464 460 V N 4.282 124.149 119.914 -0.078 0.000 2.304 460 V HA 0.291 4.411 4.120 -0.000 0.000 0.269 460 V C 0.218 176.265 176.094 -0.079 0.000 1.036 460 V CA -0.634 61.614 62.300 -0.088 0.000 0.840 460 V CB 0.712 32.507 31.823 -0.048 0.000 1.036 460 V HN 0.453 nan 8.190 nan 0.000 0.466 461 I N 3.736 124.230 120.570 -0.128 0.000 2.474 461 I HA 0.824 4.994 4.170 -0.000 0.000 0.287 461 I C 0.435 176.550 176.117 -0.003 0.000 1.048 461 I CA 0.034 61.304 61.300 -0.051 0.000 1.383 461 I CB 0.854 38.839 38.000 -0.025 0.000 1.412 461 I HN 0.708 nan 8.210 nan 0.000 0.531 462 A N 4.143 126.982 122.820 0.031 0.000 2.569 462 A HA 0.690 5.010 4.320 -0.000 0.000 0.292 462 A C -0.700 176.931 177.584 0.078 0.000 1.032 462 A CA -0.464 51.602 52.037 0.048 0.000 0.669 462 A CB 1.466 20.490 19.000 0.041 0.000 1.290 462 A HN 0.598 nan 8.150 nan 0.000 0.422 463 T N -0.281 114.339 114.554 0.110 0.000 2.887 463 T HA 0.715 5.065 4.350 -0.000 0.000 0.292 463 T C 1.025 175.810 174.700 0.142 0.000 1.087 463 T CA 1.164 63.330 62.100 0.111 0.000 1.009 463 T CB 1.390 70.309 68.868 0.085 0.000 1.203 463 T HN 2.649 nan 8.240 nan 0.000 0.518 464 G N 2.103 110.963 108.800 0.100 0.000 2.684 464 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.332 464 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.332 464 G C 1.001 175.959 174.900 0.097 0.000 1.306 464 G CA 1.469 46.622 45.100 0.088 0.000 1.002 464 G HN 0.742 nan 8.290 nan 0.000 0.545 465 R N 0.168 120.725 120.500 0.095 0.000 2.073 465 R HA 0.220 4.560 4.340 -0.000 0.000 0.229 465 R C 2.200 178.513 176.300 0.022 0.000 1.120 465 R CA 1.911 58.045 56.100 0.055 0.000 0.967 465 R CB -0.644 29.687 30.300 0.051 0.000 0.862 465 R HN 0.517 nan 8.270 nan 0.000 0.436 466 L N 2.425 123.640 121.223 -0.013 0.000 2.851 466 L HA 0.175 4.515 4.340 -0.000 0.000 0.237 466 L C 1.562 178.535 176.870 0.171 0.000 1.257 466 L CA -0.177 54.629 54.840 -0.057 0.000 1.061 466 L CB -0.016 41.755 42.059 -0.481 0.000 1.372 466 L HN 0.317 nan 8.230 nan 0.000 0.493 467 Q N -0.556 119.342 119.800 0.163 0.000 2.135 467 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 467 Q C 1.141 177.218 176.000 0.128 0.000 0.981 467 Q CA 1.302 57.210 55.803 0.174 0.000 0.856 467 Q CB -0.103 28.705 28.738 0.117 0.000 0.902 467 Q HN 0.525 nan 8.270 nan 0.000 0.425 468 E N 1.004 121.255 120.200 0.084 0.000 2.112 468 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 468 E C 2.143 178.781 176.600 0.065 0.000 0.979 468 E CA 0.623 57.058 56.400 0.059 0.000 0.814 468 E CB -0.099 29.622 29.700 0.035 0.000 0.762 468 E HN 0.429 nan 8.360 nan 0.000 0.460 469 I N 1.823 122.434 120.570 0.068 0.000 2.145 469 I HA -0.341 3.829 4.170 -0.000 0.000 0.244 469 I C 2.596 178.794 176.117 0.134 0.000 1.075 469 I CA 1.505 62.853 61.300 0.079 0.000 1.332 469 I CB -0.419 37.607 38.000 0.042 0.000 1.033 469 I HN 0.019 nan 8.210 nan 0.000 0.410 470 A N 0.490 123.441 122.820 0.218 0.000 1.859 470 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 470 A C 2.403 180.033 177.584 0.077 0.000 1.198 470 A CA 1.980 54.124 52.037 0.178 0.000 0.629 470 A CB -0.727 18.390 19.000 0.196 0.000 0.830 470 A HN 0.327 nan 8.150 nan 0.000 0.446 471 R N -0.325 120.214 120.500 0.065 0.000 2.193 471 R HA -0.155 4.185 4.340 -0.000 0.000 0.229 471 R C 2.203 178.518 176.300 0.025 0.000 1.110 471 R CA 1.545 57.665 56.100 0.032 0.000 0.988 471 R CB -0.148 30.169 30.300 0.029 0.000 0.871 471 R HN 0.925 nan 8.270 nan 0.000 0.458 472 E N -0.155 120.067 120.200 0.036 0.000 2.065 472 E HA -0.008 4.342 4.350 -0.000 0.000 0.191 472 E C 1.979 178.595 176.600 0.026 0.000 0.960 472 E CA 0.671 57.087 56.400 0.027 0.000 0.824 472 E CB -0.297 29.420 29.700 0.029 0.000 0.793 472 E HN 0.133 nan 8.360 nan 0.000 0.459 473 A N 1.740 124.584 122.820 0.039 0.000 1.870 473 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 473 A C 2.576 180.176 177.584 0.027 0.000 1.224 473 A CA 2.392 54.452 52.037 0.038 0.000 0.650 473 A CB -1.327 17.705 19.000 0.054 0.000 0.836 473 A HN 0.228 nan 8.150 nan 0.000 0.454 474 V N -0.533 119.394 119.914 0.021 0.000 2.332 474 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 474 V C 2.609 178.706 176.094 0.005 0.000 1.055 474 V CA 2.432 64.737 62.300 0.009 0.000 1.038 474 V CB -0.642 31.180 31.823 -0.002 0.000 0.651 474 V HN 0.668 nan 8.190 nan 0.000 0.450 475 M N 0.374 119.978 119.600 0.005 0.000 2.159 475 M HA -0.198 4.282 4.480 -0.000 0.000 0.263 475 M C 2.057 178.357 176.300 -0.001 0.000 1.063 475 M CA 2.424 57.724 55.300 -0.000 0.000 1.110 475 M CB -0.363 32.237 32.600 0.001 0.000 1.374 475 M HN 0.656 nan 8.290 nan 0.000 0.411 476 N N -0.424 118.279 118.700 0.005 0.000 2.025 476 N HA -0.215 4.525 4.740 -0.000 0.000 0.194 476 N C 1.521 177.032 175.510 0.002 0.000 1.069 476 N CA 2.220 55.272 53.050 0.003 0.000 0.855 476 N CB -0.698 37.795 38.487 0.009 0.000 1.054 476 N HN 0.180 nan 8.380 nan 0.000 0.427 477 V N 1.075 120.997 119.914 0.013 0.000 2.546 477 V HA -0.268 3.852 4.120 -0.000 0.000 0.254 477 V C 2.064 178.162 176.094 0.007 0.000 1.076 477 V CA 2.609 64.921 62.300 0.020 0.000 1.087 477 V CB -1.329 30.519 31.823 0.041 0.000 0.674 477 V HN 0.687 nan 8.190 nan 0.000 0.470 478 S N 1.611 117.312 115.700 0.000 0.000 2.407 478 S HA -0.415 4.055 4.470 -0.000 0.000 0.244 478 S C 2.183 176.768 174.600 -0.025 0.000 1.077 478 S CA 2.963 61.158 58.200 -0.008 0.000 1.159 478 S CB -1.813 61.379 63.200 -0.013 0.000 1.045 478 S HN 1.672 nan 8.310 nan 0.000 0.438 479 A N 2.840 125.636 122.820 -0.041 0.000 2.028 479 A HA -0.347 3.973 4.320 -0.000 0.000 0.296 479 A C 2.206 179.719 177.584 -0.118 0.000 3.464 479 A CA 3.016 55.007 52.037 -0.077 0.000 1.008 479 A CB -1.622 17.337 19.000 -0.069 0.000 0.658 479 A HN 1.289 nan 8.150 nan 0.000 0.482 480 I N -1.774 118.731 120.570 -0.108 0.000 2.852 480 I HA -0.021 4.149 4.170 -0.000 0.000 0.264 480 I C 2.176 178.276 176.117 -0.028 0.000 1.179 480 I CA 1.573 62.781 61.300 -0.154 0.000 1.480 480 I CB -0.293 37.671 38.000 -0.061 0.000 1.111 480 I HN 0.506 nan 8.210 nan 0.000 0.441 481 I N 2.972 123.561 120.570 0.031 0.000 2.091 481 I HA -0.414 3.756 4.170 -0.000 0.000 0.240 481 I C 2.777 178.908 176.117 0.022 0.000 1.046 481 I CA 2.635 63.970 61.300 0.058 0.000 1.306 481 I CB -0.601 37.425 38.000 0.043 0.000 1.018 481 I HN 0.400 nan 8.210 nan 0.000 0.404 482 K N 1.666 122.054 120.400 -0.020 0.000 1.969 482 K HA -0.272 4.048 4.320 -0.000 0.000 0.220 482 K C 2.133 178.682 176.600 -0.085 0.000 1.040 482 K CA 1.674 57.938 56.287 -0.038 0.000 0.981 482 K CB -0.877 31.600 32.500 -0.038 0.000 0.746 482 K HN 0.120 nan 8.250 nan 0.000 0.444 483 K N -0.222 120.080 120.400 -0.165 0.000 2.128 483 K HA -0.281 4.039 4.320 -0.000 0.000 0.220 483 K C 2.194 178.648 176.600 -0.244 0.000 1.049 483 K CA 2.502 58.617 56.287 -0.287 0.000 0.948 483 K CB -0.382 31.827 32.500 -0.486 0.000 0.742 483 K HN 0.347 nan 8.250 nan 0.000 0.465 484 Y N -0.137 120.009 120.300 -0.255 0.000 2.184 484 Y HA -0.098 4.451 4.550 -0.000 0.000 0.290 484 Y C 2.792 178.526 175.900 -0.277 0.000 1.129 484 Y CA 1.540 59.339 58.100 -0.501 0.000 1.144 484 Y CB -0.878 36.810 38.460 -1.286 0.000 0.995 484 Y HN 0.437 nan 8.280 nan 0.000 0.513 485 T N -2.635 111.930 114.554 0.018 0.000 3.330 485 T HA 0.445 4.795 4.350 -0.000 0.000 0.185 485 T C 1.558 176.291 174.700 0.054 0.000 0.874 485 T CA 0.683 62.831 62.100 0.080 0.000 1.268 485 T CB -0.095 68.885 68.868 0.188 0.000 1.866 485 T HN 0.194 nan 8.240 nan 0.000 0.395 486 G N 1.391 110.225 108.800 0.057 0.000 2.446 486 G HA2 0.413 4.373 3.960 -0.000 0.000 0.202 486 G HA3 0.413 4.373 3.960 -0.000 0.000 0.202 486 G C 0.015 174.931 174.900 0.027 0.000 1.842 486 G CA -0.414 44.711 45.100 0.042 0.000 0.703 486 G HN 0.501 nan 8.290 nan 0.000 0.731 487 R N 1.300 121.817 120.500 0.029 0.000 2.457 487 R HA 0.305 4.645 4.340 -0.000 0.000 0.284 487 R C -1.279 175.027 176.300 0.010 0.000 1.024 487 R CA -0.542 55.570 56.100 0.019 0.000 1.025 487 R CB 1.430 31.743 30.300 0.023 0.000 1.063 487 R HN 0.310 nan 8.270 nan 0.000 0.493 488 D N 2.604 123.006 120.400 0.004 0.000 2.312 488 D HA 0.045 4.685 4.640 -0.000 0.000 0.252 488 D C 1.284 177.583 176.300 -0.002 0.000 1.150 488 D CA -0.200 53.799 54.000 -0.002 0.000 0.870 488 D CB 1.013 41.809 40.800 -0.006 0.000 1.153 488 D HN 0.534 nan 8.370 nan 0.000 0.457 489 I N 1.139 121.707 120.570 -0.005 0.000 3.111 489 I HA -0.101 4.069 4.170 -0.000 0.000 0.272 489 I C 1.396 177.505 176.117 -0.014 0.000 1.268 489 I CA 0.260 61.555 61.300 -0.008 0.000 1.467 489 I CB -0.051 37.944 38.000 -0.008 0.000 1.087 489 I HN 0.122 nan 8.210 nan 0.000 0.467 490 S N 0.944 116.636 115.700 -0.013 0.000 2.653 490 S HA 0.062 4.532 4.470 -0.000 0.000 0.233 490 S C 1.015 175.608 174.600 -0.011 0.000 0.970 490 S CA 0.328 58.520 58.200 -0.014 0.000 0.947 490 S CB -0.844 62.349 63.200 -0.013 0.000 0.771 490 S HN 0.623 nan 8.310 nan 0.000 0.538 491 N N 0.742 119.437 118.700 -0.008 0.000 2.187 491 N HA 0.323 5.063 4.740 -0.000 0.000 0.212 491 N C -0.177 175.331 175.510 -0.004 0.000 1.152 491 N CA 0.213 53.260 53.050 -0.004 0.000 0.872 491 N CB 0.352 38.839 38.487 0.001 0.000 1.025 491 N HN 0.513 nan 8.380 nan 0.000 0.514 492 M N -0.182 119.412 119.600 -0.011 0.000 2.690 492 M HA 0.387 4.867 4.480 -0.000 0.000 0.302 492 M C -1.126 175.150 176.300 -0.041 0.000 1.234 492 M CA -0.821 54.473 55.300 -0.011 0.000 0.853 492 M CB 1.868 34.468 32.600 -0.001 0.000 1.748 492 M HN -0.261 nan 8.290 nan 0.000 0.469 493 D N 1.811 122.175 120.400 -0.059 0.000 2.233 493 D HA 0.408 5.048 4.640 -0.000 0.000 0.240 493 D C -0.946 175.205 176.300 -0.247 0.000 1.074 493 D CA -0.210 53.683 54.000 -0.179 0.000 0.838 493 D CB 2.223 42.890 40.800 -0.221 0.000 1.124 493 D HN 0.241 nan 8.370 nan 0.000 0.475 494 V N 3.792 123.557 119.914 -0.248 0.000 2.348 494 V HA 0.149 4.269 4.120 -0.000 0.000 0.270 494 V C 0.113 176.066 176.094 -0.236 0.000 1.037 494 V CA -0.548 61.643 62.300 -0.181 0.000 0.872 494 V CB 0.741 32.513 31.823 -0.086 0.000 1.002 494 V HN 0.448 nan 8.190 nan 0.000 0.464 495 H N 5.733 124.788 119.070 -0.025 0.000 2.673 495 H HA 0.525 5.081 4.556 -0.000 0.000 0.293 495 H C -0.502 174.792 175.328 -0.057 0.000 1.065 495 H CA -0.247 55.782 56.048 -0.031 0.000 1.236 495 H CB 1.656 31.404 29.762 -0.022 0.000 1.389 495 H HN 0.520 nan 8.280 nan 0.000 0.481 496 I N 2.966 123.534 120.570 -0.003 0.000 2.460 496 I HA 0.225 4.395 4.170 -0.000 0.000 0.298 496 I C -0.035 175.996 176.117 -0.143 0.000 0.989 496 I CA -0.510 60.722 61.300 -0.112 0.000 1.173 496 I CB 1.616 39.502 38.000 -0.189 0.000 1.338 496 I HN 0.364 nan 8.210 nan 0.000 0.456 497 Q N 4.735 124.409 119.800 -0.210 0.000 2.389 497 Q HA 0.483 4.823 4.340 -0.000 0.000 0.277 497 Q C -1.588 174.202 176.000 -0.350 0.000 1.082 497 Q CA -0.816 54.880 55.803 -0.179 0.000 0.810 497 Q CB 2.888 31.605 28.738 -0.034 0.000 1.374 497 Q HN 0.372 nan 8.270 nan 0.000 0.422 498 F N 0.778 120.787 119.950 0.099 0.000 2.421 498 F HA 0.203 4.730 4.527 -0.000 0.000 0.358 498 F C 0.320 176.190 175.800 0.117 0.000 1.115 498 F CA -0.865 57.222 58.000 0.146 0.000 1.160 498 F CB 0.665 39.808 39.000 0.238 0.000 1.123 498 F HN 0.169 nan 8.300 nan 0.000 0.508 499 V N 4.657 124.719 119.914 0.247 0.000 2.377 499 V HA 0.508 4.628 4.120 -0.000 0.000 0.254 499 V C 0.723 176.885 176.094 0.115 0.000 1.060 499 V CA 0.474 62.858 62.300 0.140 0.000 1.068 499 V CB -0.694 31.200 31.823 0.119 0.000 1.113 499 V HN 1.101 nan 8.190 nan 0.000 0.484 500 G N 3.907 112.725 108.800 0.030 0.000 2.362 500 G HA2 0.130 4.090 3.960 -0.000 0.000 0.517 500 G HA3 0.130 4.090 3.960 -0.000 0.000 0.517 500 G C -0.379 174.396 174.900 -0.208 0.000 1.256 500 G CA -0.265 44.767 45.100 -0.114 0.000 1.027 500 G HN 1.064 nan 8.290 nan 0.000 0.491 501 T N -2.135 112.176 114.554 -0.406 0.000 2.908 501 T HA 0.717 5.067 4.350 -0.000 0.000 0.290 501 T C -0.383 173.978 174.700 -0.565 0.000 1.034 501 T CA -0.399 61.514 62.100 -0.311 0.000 1.010 501 T CB 1.836 70.621 68.868 -0.138 0.000 1.068 501 T HN 0.895 nan 8.240 nan 0.000 0.481 502 Y N 0.868 121.165 120.300 -0.005 0.000 2.698 502 Y HA 0.297 4.847 4.550 -0.000 0.000 0.261 502 Y C 0.709 176.574 175.900 -0.058 0.000 1.104 502 Y CA -0.995 57.075 58.100 -0.051 0.000 1.145 502 Y CB 0.717 39.100 38.460 -0.127 0.000 1.191 502 Y HN 0.559 nan 8.280 nan 0.000 0.564 503 E N -0.015 120.290 120.200 0.175 0.000 2.366 503 E HA 0.188 4.538 4.350 -0.000 0.000 0.266 503 E C 1.090 177.743 176.600 0.088 0.000 1.051 503 E CA 0.658 57.114 56.400 0.093 0.000 0.884 503 E CB 1.303 31.032 29.700 0.048 0.000 1.006 503 E HN 0.581 nan 8.360 nan 0.000 0.417 504 G N 1.259 110.083 108.800 0.040 0.000 2.166 504 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 504 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 504 G C 0.197 175.093 174.900 -0.006 0.000 0.986 504 G CA 0.502 45.613 45.100 0.019 0.000 0.683 504 G HN 0.332 nan 8.290 nan 0.000 0.527 505 V N 0.092 119.988 119.914 -0.031 0.000 2.547 505 V HA 0.640 4.760 4.120 -0.000 0.000 0.299 505 V C 0.256 176.254 176.094 -0.160 0.000 1.040 505 V CA -0.528 61.691 62.300 -0.135 0.000 0.913 505 V CB 1.933 33.572 31.823 -0.307 0.000 0.992 505 V HN 0.397 nan 8.190 nan 0.000 0.449 506 E N 2.455 122.558 120.200 -0.161 0.000 2.176 506 E HA 0.609 4.958 4.350 -0.000 0.000 0.267 506 E C -0.144 176.364 176.600 -0.153 0.000 0.893 506 E CA -0.541 55.782 56.400 -0.129 0.000 0.761 506 E CB 1.667 31.316 29.700 -0.086 0.000 1.133 506 E HN 0.827 nan 8.360 nan 0.000 0.409 507 G N 3.611 112.323 108.800 -0.147 0.000 2.356 507 G HA2 0.169 4.129 3.960 -0.000 0.000 0.298 507 G HA3 0.169 4.129 3.960 -0.000 0.000 0.298 507 G C -0.352 174.501 174.900 -0.079 0.000 1.145 507 G CA -0.555 44.458 45.100 -0.145 0.000 0.850 507 G HN 0.560 nan 8.290 nan 0.000 0.487 508 D N 0.333 120.696 120.400 -0.060 0.000 2.368 508 D HA 0.262 4.902 4.640 -0.000 0.000 0.240 508 D C 0.880 177.175 176.300 -0.009 0.000 1.169 508 D CA 0.398 54.380 54.000 -0.029 0.000 0.906 508 D CB 1.165 41.953 40.800 -0.020 0.000 1.187 508 D HN 0.312 nan 8.370 nan 0.000 0.435 509 S N -0.220 115.479 115.700 -0.003 0.000 2.713 509 S HA 0.549 5.019 4.470 -0.000 0.000 0.283 509 S C 0.325 174.935 174.600 0.017 0.000 1.161 509 S CA -0.444 57.761 58.200 0.008 0.000 0.999 509 S CB 1.404 64.607 63.200 0.005 0.000 1.039 509 S HN 0.630 nan 8.310 nan 0.000 0.548 510 A N 0.716 123.550 122.820 0.023 0.000 2.462 510 A HA -0.130 4.190 4.320 -0.000 0.000 0.294 510 A C 0.666 178.269 177.584 0.031 0.000 1.461 510 A CA 0.747 52.800 52.037 0.027 0.000 0.765 510 A CB -2.146 16.866 19.000 0.020 0.000 1.071 510 A HN 1.159 nan 8.150 nan 0.000 0.401 511 S N -0.177 115.546 115.700 0.040 0.000 2.498 511 S HA 0.352 4.822 4.470 -0.000 0.000 0.281 511 S C 1.559 176.183 174.600 0.039 0.000 1.265 511 S CA -0.138 58.086 58.200 0.040 0.000 1.071 511 S CB -0.184 63.053 63.200 0.060 0.000 0.894 511 S HN 1.239 nan 8.310 nan 0.000 0.491 512 I N 3.481 124.070 120.570 0.031 0.000 2.361 512 I HA -0.118 4.052 4.170 -0.000 0.000 0.251 512 I C 1.900 178.034 176.117 0.028 0.000 1.133 512 I CA 1.502 62.821 61.300 0.031 0.000 1.413 512 I CB -0.975 37.039 38.000 0.024 0.000 1.073 512 I HN 0.631 nan 8.210 nan 0.000 0.424 513 S N 1.953 117.671 115.700 0.030 0.000 2.368 513 S HA -0.085 4.385 4.470 -0.000 0.000 0.224 513 S C 1.939 176.560 174.600 0.036 0.000 1.029 513 S CA 1.256 59.475 58.200 0.032 0.000 0.988 513 S CB -0.738 62.488 63.200 0.043 0.000 0.838 513 S HN 0.418 nan 8.310 nan 0.000 0.462 514 I N 2.603 123.202 120.570 0.047 0.000 2.142 514 I HA -0.178 3.992 4.170 -0.000 0.000 0.240 514 I C 2.863 178.992 176.117 0.020 0.000 1.078 514 I CA 1.350 62.666 61.300 0.026 0.000 1.343 514 I CB -0.669 37.352 38.000 0.034 0.000 1.046 514 I HN 0.317 nan 8.210 nan 0.000 0.405 515 A N -0.197 122.642 122.820 0.031 0.000 1.948 515 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 515 A C 2.373 179.977 177.584 0.033 0.000 1.177 515 A CA 2.596 54.655 52.037 0.037 0.000 0.636 515 A CB -1.317 17.714 19.000 0.051 0.000 0.815 515 A HN 0.467 nan 8.150 nan 0.000 0.449 516 T N 0.533 115.101 114.554 0.024 0.000 2.622 516 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 516 T C 2.268 176.976 174.700 0.014 0.000 1.047 516 T CA 1.907 64.015 62.100 0.014 0.000 1.159 516 T CB -0.710 68.163 68.868 0.009 0.000 0.863 516 T HN 0.663 nan 8.240 nan 0.000 0.422 517 A N 0.800 123.627 122.820 0.012 0.000 1.927 517 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 517 A C 2.620 180.210 177.584 0.010 0.000 1.185 517 A CA 1.875 53.915 52.037 0.006 0.000 0.639 517 A CB -1.140 17.853 19.000 -0.012 0.000 0.820 517 A HN 0.369 nan 8.150 nan 0.000 0.451 518 V N -0.500 119.422 119.914 0.013 0.000 2.346 518 V HA -0.167 3.953 4.120 -0.000 0.000 0.244 518 V C 2.395 178.508 176.094 0.031 0.000 1.037 518 V CA 1.700 64.010 62.300 0.017 0.000 1.029 518 V CB -0.564 31.268 31.823 0.015 0.000 0.663 518 V HN 0.556 nan 8.190 nan 0.000 0.454 519 I N 0.091 120.685 120.570 0.040 0.000 2.099 519 I HA -0.299 3.871 4.170 -0.000 0.000 0.239 519 I C 2.768 178.907 176.117 0.037 0.000 1.066 519 I CA 1.989 63.319 61.300 0.051 0.000 1.324 519 I CB -0.603 37.432 38.000 0.058 0.000 1.037 519 I HN 0.330 nan 8.210 nan 0.000 0.401 520 S N 0.396 116.111 115.700 0.026 0.000 2.393 520 S HA -0.355 4.115 4.470 -0.000 0.000 0.234 520 S C 2.154 176.773 174.600 0.031 0.000 1.064 520 S CA 2.080 60.297 58.200 0.028 0.000 1.088 520 S CB -0.416 62.800 63.200 0.028 0.000 0.939 520 S HN 0.511 nan 8.310 nan 0.000 0.448 521 A N 0.766 123.603 122.820 0.029 0.000 1.929 521 A HA 0.119 4.439 4.320 -0.000 0.000 0.216 521 A C 2.151 179.754 177.584 0.032 0.000 1.176 521 A CA 1.322 53.377 52.037 0.029 0.000 0.628 521 A CB -0.638 18.379 19.000 0.028 0.000 0.816 521 A HN 0.661 nan 8.150 nan 0.000 0.444 522 I N -0.268 120.323 120.570 0.034 0.000 2.252 522 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 522 I C 1.804 177.943 176.117 0.037 0.000 1.102 522 I CA 1.090 62.412 61.300 0.036 0.000 1.385 522 I CB -0.323 37.701 38.000 0.040 0.000 1.064 522 I HN 0.251 nan 8.210 nan 0.000 0.414 523 E N 1.189 121.413 120.200 0.039 0.000 2.502 523 E HA 0.051 4.401 4.350 -0.000 0.000 0.194 523 E C 1.190 177.807 176.600 0.028 0.000 1.062 523 E CA 0.429 56.851 56.400 0.036 0.000 0.867 523 E CB -0.214 29.511 29.700 0.041 0.000 0.888 523 E HN 0.475 nan 8.360 nan 0.000 0.510 524 G N 2.733 111.550 108.800 0.028 0.000 2.142 524 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.255 524 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.255 524 G C 0.103 175.018 174.900 0.025 0.000 0.803 524 G CA 0.412 45.528 45.100 0.026 0.000 1.195 524 G HN 0.233 nan 8.290 nan 0.000 0.366 525 I N 1.947 122.535 120.570 0.030 0.000 2.418 525 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 525 I C -2.267 173.884 176.117 0.058 0.000 1.008 525 I CA -2.536 58.782 61.300 0.031 0.000 1.104 525 I CB 2.486 40.499 38.000 0.022 0.000 1.264 525 I HN -0.014 nan 8.210 nan 0.000 0.438 526 P HA 0.152 nan 4.420 nan 0.000 0.271 526 P C -0.481 176.950 177.300 0.217 0.000 1.218 526 P CA -0.215 62.974 63.100 0.149 0.000 0.780 526 P CB 0.927 32.738 31.700 0.184 0.000 0.901 527 V N 2.332 122.328 119.914 0.136 0.000 2.539 527 V HA 0.207 4.327 4.120 -0.000 0.000 0.292 527 V C 0.297 176.334 176.094 -0.095 0.000 1.045 527 V CA -0.358 61.980 62.300 0.062 0.000 0.945 527 V CB 1.411 33.242 31.823 0.013 0.000 0.993 527 V HN 0.512 nan 8.190 nan 0.000 0.464 528 D N 3.104 123.321 120.400 -0.305 0.000 2.317 528 D HA 0.132 4.772 4.640 -0.000 0.000 0.252 528 D C 0.752 176.819 176.300 -0.389 0.000 1.174 528 D CA -0.121 53.366 54.000 -0.856 0.000 0.866 528 D CB 1.314 41.684 40.800 -0.718 0.000 1.127 528 D HN 0.439 nan 8.370 nan 0.000 0.467 529 Q N 2.054 121.658 119.800 -0.326 0.000 2.415 529 Q HA 0.013 4.353 4.340 -0.000 0.000 0.206 529 Q C 0.936 176.881 176.000 -0.092 0.000 0.946 529 Q CA 0.178 55.901 55.803 -0.134 0.000 0.951 529 Q CB 0.042 28.746 28.738 -0.055 0.000 1.026 529 Q HN 0.526 nan 8.270 nan 0.000 0.510 530 S N -1.456 114.170 115.700 -0.123 0.000 2.556 530 S HA 0.208 4.678 4.470 -0.000 0.000 0.216 530 S C 0.628 175.189 174.600 -0.066 0.000 0.970 530 S CA -0.415 57.744 58.200 -0.069 0.000 0.912 530 S CB 0.466 63.630 63.200 -0.061 0.000 0.790 530 S HN -0.009 nan 8.310 nan 0.000 0.504 531 V N 2.306 122.171 119.914 -0.080 0.000 2.350 531 V HA 0.756 4.876 4.120 -0.000 0.000 0.285 531 V C 0.276 176.332 176.094 -0.063 0.000 1.014 531 V CA -0.726 61.536 62.300 -0.063 0.000 0.831 531 V CB 0.721 32.514 31.823 -0.049 0.000 1.000 531 V HN 0.534 nan 8.190 nan 0.000 0.433 532 A N 6.805 129.584 122.820 -0.069 0.000 2.264 532 A HA 1.023 5.343 4.320 -0.000 0.000 0.304 532 A C -0.272 177.276 177.584 -0.060 0.000 1.100 532 A CA -0.541 51.452 52.037 -0.073 0.000 0.839 532 A CB 1.127 20.068 19.000 -0.099 0.000 1.121 532 A HN 1.047 nan 8.150 nan 0.000 0.496 533 M N -0.273 119.297 119.600 -0.051 0.000 2.470 533 M HA 0.725 5.205 4.480 -0.000 0.000 0.285 533 M C -0.822 175.458 176.300 -0.034 0.000 1.213 533 M CA -0.345 54.931 55.300 -0.040 0.000 0.901 533 M CB 2.006 34.590 32.600 -0.027 0.000 1.718 533 M HN 0.553 nan 8.290 nan 0.000 0.469 534 T N 0.443 114.978 114.554 -0.032 0.000 2.896 534 T HA 0.957 5.306 4.350 -0.000 0.000 0.297 534 T C -0.556 174.133 174.700 -0.018 0.000 1.108 534 T CA 0.482 62.566 62.100 -0.027 0.000 1.004 534 T CB 1.946 70.792 68.868 -0.037 0.000 1.159 534 T HN 1.628 nan 8.240 nan 0.000 0.499 535 G N 1.341 110.134 108.800 -0.012 0.000 2.340 535 G HA2 0.326 4.286 3.960 -0.000 0.000 0.527 535 G HA3 0.326 4.286 3.960 -0.000 0.000 0.527 535 G C -1.273 173.630 174.900 0.005 0.000 1.381 535 G CA -0.488 44.609 45.100 -0.004 0.000 1.001 535 G HN 0.828 nan 8.290 nan 0.000 0.626 536 S N -0.772 114.934 115.700 0.009 0.000 2.513 536 S HA 0.686 5.156 4.470 -0.000 0.000 0.299 536 S C -0.649 173.964 174.600 0.022 0.000 1.087 536 S CA -0.609 57.599 58.200 0.015 0.000 1.012 536 S CB 1.736 64.942 63.200 0.010 0.000 1.044 536 S HN 0.997 nan 8.310 nan 0.000 0.485 537 L N 4.017 125.257 121.223 0.028 0.000 2.257 537 L HA 0.485 4.825 4.340 -0.000 0.000 0.290 537 L C 0.593 177.483 176.870 0.032 0.000 1.044 537 L CA 0.067 54.930 54.840 0.038 0.000 0.810 537 L CB 0.651 42.737 42.059 0.046 0.000 1.193 537 L HN 0.808 nan 8.230 nan 0.000 0.425 538 S N 3.397 119.118 115.700 0.034 0.000 2.641 538 S HA 0.270 4.740 4.470 -0.000 0.000 0.261 538 S C 1.172 175.786 174.600 0.024 0.000 1.257 538 S CA -0.134 58.082 58.200 0.025 0.000 0.983 538 S CB 0.899 64.114 63.200 0.025 0.000 0.990 538 S HN 0.577 nan 8.310 nan 0.000 0.572 539 V N -1.193 118.727 119.914 0.009 0.000 3.406 539 V HA 0.168 4.288 4.120 -0.000 0.000 0.263 539 V C 1.594 177.675 176.094 -0.022 0.000 1.172 539 V CA 0.576 62.871 62.300 -0.008 0.000 1.140 539 V CB -1.189 30.622 31.823 -0.019 0.000 0.784 539 V HN 0.829 nan 8.190 nan 0.000 0.467 540 K N 1.238 121.639 120.400 0.002 0.000 2.379 540 K HA 0.391 4.711 4.320 -0.000 0.000 0.194 540 K C 1.500 178.143 176.600 0.072 0.000 1.031 540 K CA 0.713 57.006 56.287 0.010 0.000 1.037 540 K CB 0.599 33.115 32.500 0.027 0.000 0.824 540 K HN 0.659 nan 8.250 nan 0.000 0.516 541 G N 2.035 110.881 108.800 0.077 0.000 2.144 541 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 541 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 541 G C -0.299 174.672 174.900 0.118 0.000 0.988 541 G CA -0.312 44.863 45.100 0.125 0.000 0.659 541 G HN 0.205 nan 8.290 nan 0.000 0.522 542 E N -0.075 120.176 120.200 0.085 0.000 2.415 542 E HA 0.429 4.779 4.350 -0.000 0.000 0.262 542 E C 0.821 177.454 176.600 0.056 0.000 1.038 542 E CA -0.136 56.304 56.400 0.067 0.000 0.921 542 E CB 0.988 30.717 29.700 0.049 0.000 0.950 542 E HN 0.345 nan 8.360 nan 0.000 0.438 543 V N 4.632 124.575 119.914 0.047 0.000 2.432 543 V HA 0.244 4.364 4.120 -0.000 0.000 0.275 543 V C 0.258 176.366 176.094 0.022 0.000 1.043 543 V CA -0.445 61.875 62.300 0.034 0.000 0.925 543 V CB 0.308 32.148 31.823 0.028 0.000 0.985 543 V HN 0.411 nan 8.190 nan 0.000 0.466 544 L N 5.974 127.208 121.223 0.017 0.000 2.334 544 L HA 0.549 4.889 4.340 -0.000 0.000 0.272 544 L C -2.380 174.493 176.870 0.004 0.000 1.020 544 L CA -2.153 52.693 54.840 0.011 0.000 0.812 544 L CB 1.490 43.555 42.059 0.011 0.000 1.264 544 L HN 0.362 nan 8.230 nan 0.000 0.439 545 P HA -0.002 nan 4.420 nan 0.000 0.266 545 P C -0.623 176.673 177.300 -0.007 0.000 1.193 545 P CA 0.023 63.120 63.100 -0.004 0.000 0.770 545 P CB 0.674 32.371 31.700 -0.004 0.000 0.836 546 V N -0.149 119.758 119.914 -0.012 0.000 3.119 546 V HA 0.971 5.091 4.120 -0.000 0.000 0.309 546 V C -0.034 176.049 176.094 -0.019 0.000 1.304 546 V CA -0.709 61.581 62.300 -0.016 0.000 1.057 546 V CB 1.373 33.185 31.823 -0.019 0.000 1.150 546 V HN 0.587 nan 8.190 nan 0.000 0.474 547 G N -1.737 107.048 108.800 -0.024 0.000 2.511 547 G HA2 0.604 4.563 3.960 -0.000 0.000 0.318 547 G HA3 0.604 4.563 3.960 -0.000 0.000 0.318 547 G C 0.697 175.580 174.900 -0.028 0.000 1.210 547 G CA -0.399 44.687 45.100 -0.024 0.000 0.969 547 G HN 2.332 nan 8.290 nan 0.000 0.484 548 G N -1.001 107.783 108.800 -0.026 0.000 2.283 548 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.280 548 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.280 548 G C 1.213 176.096 174.900 -0.029 0.000 1.029 548 G CA 0.779 45.862 45.100 -0.028 0.000 0.840 548 G HN 1.325 nan 8.290 nan 0.000 0.505 549 V N -0.186 119.713 119.914 -0.026 0.000 2.332 549 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 549 V C 2.920 179.002 176.094 -0.021 0.000 1.055 549 V CA 3.424 65.709 62.300 -0.025 0.000 1.038 549 V CB -0.559 31.250 31.823 -0.022 0.000 0.651 549 V HN 0.623 nan 8.190 nan 0.000 0.450 550 T N -0.245 114.299 114.554 -0.017 0.000 2.643 550 T HA -0.262 4.088 4.350 -0.000 0.000 0.264 550 T C 1.780 176.475 174.700 -0.009 0.000 1.045 550 T CA 2.027 64.120 62.100 -0.012 0.000 1.155 550 T CB -0.362 68.496 68.868 -0.015 0.000 0.863 550 T HN 0.625 nan 8.240 nan 0.000 0.420 551 Q N 0.994 120.785 119.800 -0.015 0.000 2.118 551 Q HA -0.243 4.097 4.340 -0.000 0.000 0.211 551 Q C 2.391 178.380 176.000 -0.019 0.000 0.998 551 Q CA 1.723 57.517 55.803 -0.015 0.000 0.872 551 Q CB -0.341 28.384 28.738 -0.022 0.000 0.925 551 Q HN 0.521 nan 8.270 nan 0.000 0.414 552 K N 0.447 120.829 120.400 -0.030 0.000 2.032 552 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 552 K C 2.074 178.651 176.600 -0.039 0.000 1.048 552 K CA 1.476 57.738 56.287 -0.042 0.000 0.927 552 K CB -0.212 32.259 32.500 -0.049 0.000 0.712 552 K HN 0.210 nan 8.250 nan 0.000 0.441 553 I N 0.891 121.446 120.570 -0.024 0.000 2.286 553 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 553 I C 2.157 178.275 176.117 0.001 0.000 1.115 553 I CA 1.222 62.511 61.300 -0.018 0.000 1.392 553 I CB -0.214 37.782 38.000 -0.005 0.000 1.065 553 I HN 0.224 nan 8.210 nan 0.000 0.418 554 E N 0.815 121.030 120.200 0.025 0.000 2.153 554 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 554 E C 2.262 178.876 176.600 0.023 0.000 0.988 554 E CA 1.215 57.652 56.400 0.062 0.000 0.811 554 E CB -0.028 29.714 29.700 0.071 0.000 0.746 554 E HN 0.517 nan 8.360 nan 0.000 0.466 555 A N 1.075 123.887 122.820 -0.013 0.000 1.840 555 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 555 A C 2.399 179.940 177.584 -0.072 0.000 1.198 555 A CA 1.464 53.477 52.037 -0.040 0.000 0.608 555 A CB -0.959 18.004 19.000 -0.061 0.000 0.839 555 A HN 0.320 nan 8.150 nan 0.000 0.443 556 A N 0.086 122.854 122.820 -0.087 0.000 1.896 556 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 556 A C 2.152 179.694 177.584 -0.071 0.000 1.206 556 A CA 2.033 54.012 52.037 -0.098 0.000 0.647 556 A CB -0.850 18.101 19.000 -0.081 0.000 0.828 556 A HN 0.526 nan 8.150 nan 0.000 0.455 557 I N -1.395 119.144 120.570 -0.051 0.000 2.113 557 I HA -0.304 3.866 4.170 -0.000 0.000 0.238 557 I C 2.742 178.824 176.117 -0.059 0.000 1.070 557 I CA 1.901 63.160 61.300 -0.068 0.000 1.332 557 I CB -0.399 37.539 38.000 -0.103 0.000 1.044 557 I HN 0.419 nan 8.210 nan 0.000 0.402 558 Q N 0.955 120.736 119.800 -0.032 0.000 2.242 558 Q HA -0.242 4.098 4.340 -0.000 0.000 0.211 558 Q C 1.768 177.779 176.000 0.018 0.000 0.992 558 Q CA 2.381 58.182 55.803 -0.002 0.000 0.889 558 Q CB -0.256 28.496 28.738 0.024 0.000 0.913 558 Q HN 0.574 nan 8.270 nan 0.000 0.422 559 A N -1.664 121.160 122.820 0.007 0.000 2.308 559 A HA 0.480 4.800 4.320 -0.000 0.000 0.217 559 A C 1.218 178.859 177.584 0.095 0.000 1.216 559 A CA 0.529 52.607 52.037 0.069 0.000 0.864 559 A CB -0.276 18.677 19.000 -0.078 0.000 0.902 559 A HN 0.616 nan 8.150 nan 0.000 0.499 560 G N -0.295 108.523 108.800 0.031 0.000 2.225 560 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.264 560 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.264 560 G C -0.151 174.760 174.900 0.017 0.000 1.060 560 G CA 0.311 45.426 45.100 0.025 0.000 0.833 560 G HN 0.449 nan 8.290 nan 0.000 0.498 561 L N -0.349 120.863 121.223 -0.018 0.000 2.325 561 L HA 0.428 4.768 4.340 -0.000 0.000 0.279 561 L C 1.754 178.604 176.870 -0.034 0.000 1.054 561 L CA -1.183 53.639 54.840 -0.030 0.000 0.804 561 L CB 1.068 43.086 42.059 -0.069 0.000 1.200 561 L HN -0.040 nan 8.230 nan 0.000 0.436 562 K N 1.617 121.999 120.400 -0.029 0.000 2.155 562 K HA 0.050 4.370 4.320 -0.000 0.000 0.203 562 K C 0.011 176.592 176.600 -0.032 0.000 1.052 562 K CA 1.134 57.405 56.287 -0.026 0.000 0.948 562 K CB 0.070 32.560 32.500 -0.018 0.000 0.728 562 K HN 0.498 nan 8.250 nan 0.000 0.448 563 K N 0.233 120.609 120.400 -0.041 0.000 2.523 563 K HA 0.330 4.650 4.320 -0.000 0.000 0.257 563 K C -1.735 174.830 176.600 -0.058 0.000 0.932 563 K CA -0.503 55.756 56.287 -0.046 0.000 0.812 563 K CB 3.212 35.689 32.500 -0.040 0.000 1.326 563 K HN -0.194 nan 8.250 nan 0.000 0.433 564 V N 4.847 124.723 119.914 -0.064 0.000 2.525 564 V HA 0.486 4.605 4.120 -0.000 0.000 0.299 564 V C -0.955 175.092 176.094 -0.078 0.000 1.034 564 V CA -0.691 61.569 62.300 -0.067 0.000 0.863 564 V CB 1.200 32.989 31.823 -0.058 0.000 0.999 564 V HN 0.667 nan 8.190 nan 0.000 0.423 565 I N 7.962 128.484 120.570 -0.079 0.000 2.428 565 I HA 0.520 4.690 4.170 -0.000 0.000 0.289 565 I C 0.029 176.108 176.117 -0.062 0.000 1.019 565 I CA -0.126 61.121 61.300 -0.089 0.000 1.351 565 I CB 1.304 39.254 38.000 -0.084 0.000 1.412 565 I HN 0.728 nan 8.210 nan 0.000 0.513 566 I N 4.891 125.425 120.570 -0.060 0.000 2.913 566 I HA 0.615 4.785 4.170 -0.000 0.000 0.302 566 I C -2.896 173.202 176.117 -0.032 0.000 1.246 566 I CA -2.639 58.636 61.300 -0.041 0.000 1.010 566 I CB 2.449 40.425 38.000 -0.039 0.000 1.259 566 I HN 0.174 nan 8.210 nan 0.000 0.434 567 P HA 0.080 nan 4.420 nan 0.000 0.268 567 P C 0.002 177.296 177.300 -0.011 0.000 1.205 567 P CA -0.267 62.826 63.100 -0.011 0.000 0.771 567 P CB 0.748 32.444 31.700 -0.006 0.000 0.858 568 K N 2.635 123.032 120.400 -0.005 0.000 2.211 568 K HA -0.174 4.146 4.320 -0.000 0.000 0.203 568 K C 0.190 176.788 176.600 -0.003 0.000 1.050 568 K CA 1.815 58.099 56.287 -0.004 0.000 0.945 568 K CB -0.247 32.255 32.500 0.003 0.000 0.732 568 K HN 0.306 nan 8.250 nan 0.000 0.451 569 D N 0.222 120.622 120.400 -0.001 0.000 2.355 569 D HA -0.017 4.623 4.640 -0.000 0.000 0.218 569 D C 0.422 176.719 176.300 -0.005 0.000 1.004 569 D CA 0.539 54.539 54.000 -0.001 0.000 0.880 569 D CB 0.047 40.847 40.800 0.001 0.000 0.911 569 D HN 0.323 nan 8.370 nan 0.000 0.528 570 N N -0.000 118.695 118.700 -0.008 0.000 2.362 570 N HA 0.162 4.902 4.740 -0.000 0.000 0.211 570 N C 1.116 176.619 175.510 -0.011 0.000 1.170 570 N CA -0.142 52.902 53.050 -0.010 0.000 0.828 570 N CB 0.365 38.844 38.487 -0.014 0.000 1.034 570 N HN 0.143 nan 8.380 nan 0.000 0.475 571 I N 1.029 121.593 120.570 -0.010 0.000 2.252 571 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 571 I C 1.588 177.699 176.117 -0.009 0.000 1.102 571 I CA 1.212 62.505 61.300 -0.011 0.000 1.385 571 I CB 0.108 38.103 38.000 -0.009 0.000 1.064 571 I HN 0.293 nan 8.210 nan 0.000 0.414 572 D N -1.001 119.394 120.400 -0.008 0.000 2.340 572 D HA -0.117 4.523 4.640 -0.000 0.000 0.220 572 D C 0.952 177.247 176.300 -0.009 0.000 1.039 572 D CA 0.355 54.351 54.000 -0.007 0.000 0.866 572 D CB -0.403 40.394 40.800 -0.006 0.000 0.913 572 D HN 0.298 nan 8.370 nan 0.000 0.523 573 D N 0.646 121.040 120.400 -0.010 0.000 2.349 573 D HA 0.009 4.649 4.640 -0.000 0.000 0.224 573 D C 0.314 176.607 176.300 -0.012 0.000 1.029 573 D CA 0.150 54.144 54.000 -0.011 0.000 0.879 573 D CB 0.817 41.610 40.800 -0.012 0.000 0.906 573 D HN 0.125 nan 8.370 nan 0.000 0.528 574 V N 2.124 122.031 119.914 -0.011 0.000 2.372 574 V HA 0.150 4.270 4.120 -0.000 0.000 0.261 574 V C 0.520 176.609 176.094 -0.009 0.000 1.055 574 V CA -0.228 62.066 62.300 -0.010 0.000 0.930 574 V CB 1.224 33.041 31.823 -0.009 0.000 1.031 574 V HN 0.011 nan 8.190 nan 0.000 0.479 575 L N 6.896 128.112 121.223 -0.012 0.000 2.435 575 L HA 0.481 4.821 4.340 -0.000 0.000 0.253 575 L C -0.501 176.356 176.870 -0.021 0.000 1.087 575 L CA -0.026 54.805 54.840 -0.016 0.000 0.950 575 L CB 0.778 42.824 42.059 -0.021 0.000 1.304 575 L HN 0.499 nan 8.230 nan 0.000 0.453 576 L N 1.891 123.108 121.223 -0.011 0.000 2.334 576 L HA 0.344 4.684 4.340 -0.000 0.000 0.275 576 L C 0.476 177.332 176.870 -0.024 0.000 1.036 576 L CA -0.649 54.186 54.840 -0.008 0.000 0.807 576 L CB 1.657 43.742 42.059 0.044 0.000 1.231 576 L HN 0.476 nan 8.230 nan 0.000 0.438 577 D N 2.253 122.608 120.400 -0.075 0.000 2.400 577 D HA 0.006 4.646 4.640 -0.000 0.000 0.238 577 D C 0.853 177.169 176.300 0.027 0.000 1.157 577 D CA 0.299 54.266 54.000 -0.055 0.000 0.889 577 D CB 1.474 42.190 40.800 -0.139 0.000 1.199 577 D HN 0.626 nan 8.370 nan 0.000 0.436 578 A N 3.406 126.240 122.820 0.023 0.000 1.870 578 A HA -0.352 3.968 4.320 -0.000 0.000 0.219 578 A C 2.031 179.651 177.584 0.060 0.000 1.286 578 A CA 2.559 54.617 52.037 0.035 0.000 0.682 578 A CB -1.292 17.721 19.000 0.022 0.000 0.844 578 A HN 0.915 nan 8.150 nan 0.000 0.460 579 E N -1.654 118.591 120.200 0.074 0.000 2.149 579 E HA -0.375 3.975 4.350 -0.000 0.000 0.215 579 E C 1.866 178.539 176.600 0.120 0.000 1.055 579 E CA 2.221 58.678 56.400 0.095 0.000 0.870 579 E CB -0.270 29.507 29.700 0.127 0.000 0.764 579 E HN 0.780 nan 8.360 nan 0.000 0.463 580 H N -0.048 119.019 119.070 -0.005 0.000 2.457 580 H HA -0.009 4.547 4.556 -0.000 0.000 0.294 580 H C 1.764 177.087 175.328 -0.009 0.000 1.064 580 H CA 1.319 57.363 56.048 -0.007 0.000 1.330 580 H CB 0.074 29.831 29.762 -0.008 0.000 1.395 580 H HN 0.314 nan 8.280 nan 0.000 0.541 581 E N -0.691 119.567 120.200 0.097 0.000 2.274 581 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 581 E C 1.790 178.399 176.600 0.016 0.000 0.996 581 E CA 0.818 57.246 56.400 0.046 0.000 0.840 581 E CB 0.114 29.834 29.700 0.033 0.000 0.772 581 E HN 0.505 nan 8.360 nan 0.000 0.491 582 G N 0.573 109.379 108.800 0.008 0.000 3.126 582 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.224 582 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.224 582 G C 1.235 176.124 174.900 -0.019 0.000 1.142 582 G CA -0.284 44.814 45.100 -0.004 0.000 0.759 582 G HN -0.002 nan 8.290 nan 0.000 0.550 583 K N -0.392 119.986 120.400 -0.035 0.000 2.418 583 K HA 0.321 4.641 4.320 -0.000 0.000 0.195 583 K C -0.268 176.298 176.600 -0.056 0.000 1.035 583 K CA 0.218 56.465 56.287 -0.067 0.000 1.003 583 K CB 0.414 32.827 32.500 -0.145 0.000 0.793 583 K HN 0.314 nan 8.250 nan 0.000 0.494 584 I N 0.559 121.106 120.570 -0.038 0.000 2.710 584 I HA 0.048 4.218 4.170 -0.000 0.000 0.290 584 I C -1.240 174.861 176.117 -0.026 0.000 1.318 584 I CA -0.557 60.723 61.300 -0.034 0.000 1.045 584 I CB 2.106 40.083 38.000 -0.039 0.000 1.307 584 I HN -0.124 nan 8.210 nan 0.000 0.424 585 E N 5.482 125.666 120.200 -0.027 0.000 2.324 585 E HA 0.272 4.622 4.350 -0.000 0.000 0.271 585 E C -1.193 175.383 176.600 -0.041 0.000 1.028 585 E CA -0.134 56.250 56.400 -0.028 0.000 0.890 585 E CB 1.260 30.945 29.700 -0.024 0.000 1.004 585 E HN 0.314 nan 8.360 nan 0.000 0.431 586 V N 6.491 126.381 119.914 -0.040 0.000 2.370 586 V HA 0.326 4.446 4.120 -0.000 0.000 0.283 586 V C 0.048 176.102 176.094 -0.068 0.000 1.023 586 V CA -0.491 61.780 62.300 -0.049 0.000 0.857 586 V CB 1.159 32.962 31.823 -0.033 0.000 0.985 586 V HN 0.515 nan 8.190 nan 0.000 0.443 587 I N 7.808 128.318 120.570 -0.100 0.000 2.437 587 I HA 0.365 4.535 4.170 -0.000 0.000 0.279 587 I C -2.470 173.568 176.117 -0.132 0.000 1.028 587 I CA -1.783 59.424 61.300 -0.156 0.000 1.142 587 I CB 2.224 40.040 38.000 -0.307 0.000 1.266 587 I HN 0.423 nan 8.210 nan 0.000 0.461 588 P HA 0.304 nan 4.420 nan 0.000 0.285 588 P C -0.747 176.526 177.300 -0.045 0.000 1.259 588 P CA -0.246 62.821 63.100 -0.054 0.000 0.794 588 P CB 1.873 33.554 31.700 -0.031 0.000 0.940 589 V N -0.051 119.847 119.914 -0.027 0.000 3.130 589 V HA 0.708 4.828 4.120 -0.000 0.000 0.310 589 V C 0.823 176.924 176.094 0.013 0.000 1.158 589 V CA -0.416 61.883 62.300 -0.001 0.000 1.029 589 V CB 1.498 33.323 31.823 0.004 0.000 1.057 589 V HN 0.577 nan 8.190 nan 0.000 0.436 590 S N 0.600 116.318 115.700 0.029 0.000 2.589 590 S HA 0.486 4.956 4.470 -0.000 0.000 0.235 590 S C 0.503 175.133 174.600 0.050 0.000 1.051 590 S CA -0.391 57.829 58.200 0.033 0.000 0.978 590 S CB 0.228 63.447 63.200 0.031 0.000 0.929 590 S HN 0.828 nan 8.310 nan 0.000 0.523 591 R N -0.064 120.473 120.500 0.062 0.000 2.584 591 R HA 0.466 4.806 4.340 -0.000 0.000 0.276 591 R C 0.317 176.672 176.300 0.092 0.000 1.046 591 R CA -0.475 55.678 56.100 0.088 0.000 0.906 591 R CB 1.268 31.628 30.300 0.099 0.000 1.215 591 R HN 0.095 nan 8.270 nan 0.000 0.449 592 I N 2.911 123.550 120.570 0.114 0.000 2.188 592 I HA -0.492 3.678 4.170 -0.000 0.000 0.246 592 I C 1.530 177.659 176.117 0.020 0.000 1.033 592 I CA 2.272 63.631 61.300 0.098 0.000 1.307 592 I CB -0.103 38.013 38.000 0.192 0.000 1.005 592 I HN 0.792 nan 8.210 nan 0.000 0.421 593 N N 0.020 118.751 118.700 0.051 0.000 2.364 593 N HA -0.217 4.523 4.740 -0.000 0.000 0.183 593 N C 1.578 177.051 175.510 -0.062 0.000 1.022 593 N CA 1.616 54.601 53.050 -0.109 0.000 0.883 593 N CB -0.570 37.959 38.487 0.071 0.000 0.965 593 N HN 0.632 nan 8.380 nan 0.000 0.438 594 E N 0.702 120.919 120.200 0.030 0.000 2.112 594 E HA -0.009 4.341 4.350 -0.000 0.000 0.190 594 E C 2.084 178.795 176.600 0.185 0.000 0.979 594 E CA 0.410 56.868 56.400 0.096 0.000 0.814 594 E CB 0.156 29.935 29.700 0.132 0.000 0.762 594 E HN 0.077 nan 8.360 nan 0.000 0.460 595 V N 1.487 121.458 119.914 0.095 0.000 2.295 595 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 595 V C 2.203 178.323 176.094 0.042 0.000 1.049 595 V CA 1.566 63.911 62.300 0.075 0.000 1.024 595 V CB -0.360 31.479 31.823 0.027 0.000 0.648 595 V HN 0.292 nan 8.190 nan 0.000 0.447 596 L N -0.571 120.622 121.223 -0.050 0.000 2.141 596 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 596 L C 2.499 179.316 176.870 -0.090 0.000 1.094 596 L CA 1.464 56.243 54.840 -0.101 0.000 0.763 596 L CB -0.624 41.288 42.059 -0.244 0.000 0.908 596 L HN 0.349 nan 8.230 nan 0.000 0.437 597 E N 0.121 120.254 120.200 -0.112 0.000 2.085 597 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 597 E C 2.012 178.477 176.600 -0.225 0.000 0.994 597 E CA 1.533 57.819 56.400 -0.190 0.000 0.801 597 E CB -0.016 29.532 29.700 -0.254 0.000 0.743 597 E HN 0.502 nan 8.360 nan 0.000 0.453 598 H N -2.054 117.002 119.070 -0.024 0.000 2.502 598 H HA 0.004 4.560 4.556 0.000 0.000 0.283 598 H C 1.666 176.997 175.328 0.005 0.000 1.015 598 H CA 1.327 57.370 56.048 -0.008 0.000 1.298 598 H CB 0.584 30.337 29.762 -0.015 0.000 1.411 598 H HN 0.215 nan 8.280 nan 0.000 0.556 599 V N -3.023 116.947 119.914 0.092 0.000 3.480 599 V HA 0.233 4.353 4.120 -0.000 0.000 0.263 599 V C 0.502 176.655 176.094 0.099 0.000 1.442 599 V CA -0.253 62.089 62.300 0.069 0.000 1.053 599 V CB 0.075 31.916 31.823 0.028 0.000 0.846 599 V HN 0.010 nan 8.190 nan 0.000 0.440 600 L N 2.383 123.656 121.223 0.084 0.000 2.416 600 L HA 0.289 4.629 4.340 -0.000 0.000 0.272 600 L C 0.674 177.639 176.870 0.158 0.000 1.161 600 L CA 0.253 55.158 54.840 0.109 0.000 0.845 600 L CB 0.606 42.679 42.059 0.023 0.000 1.119 600 L HN 0.387 nan 8.230 nan 0.000 0.464 601 E N 2.768 123.077 120.200 0.181 0.000 2.694 601 E HA -0.084 4.266 4.350 -0.000 0.000 0.250 601 E C -0.466 176.085 176.600 -0.081 0.000 0.963 601 E CA -0.446 55.910 56.400 -0.073 0.000 0.949 601 E CB 0.369 29.926 29.700 -0.238 0.000 0.911 601 E HN 0.353 nan 8.360 nan 0.000 0.500 602 D N 2.750 123.096 120.400 -0.090 0.000 2.370 602 D HA 0.291 4.931 4.640 -0.000 0.000 0.235 602 D C 0.536 176.783 176.300 -0.088 0.000 1.228 602 D CA 1.175 55.133 54.000 -0.071 0.000 0.884 602 D CB 0.774 41.536 40.800 -0.062 0.000 1.201 602 D HN 0.685 nan 8.370 nan 0.000 0.456 603 G N -0.159 108.604 108.800 -0.061 0.000 2.326 603 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.413 603 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.413 603 G C 0.391 175.270 174.900 -0.035 0.000 1.444 603 G CA -0.393 44.675 45.100 -0.054 0.000 1.002 603 G HN 0.326 nan 8.290 nan 0.000 0.649 604 K N -0.049 120.334 120.400 -0.028 0.000 2.228 604 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 604 K C 2.063 178.657 176.600 -0.011 0.000 1.045 604 K CA 1.966 58.242 56.287 -0.018 0.000 0.931 604 K CB -0.175 32.316 32.500 -0.015 0.000 0.727 604 K HN 0.519 nan 8.250 nan 0.000 0.458 605 K N 0.047 120.440 120.400 -0.012 0.000 2.121 605 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 605 K C 2.109 178.709 176.600 0.001 0.000 1.041 605 K CA 0.404 56.690 56.287 -0.002 0.000 0.969 605 K CB -0.148 32.351 32.500 -0.001 0.000 0.799 605 K HN 0.050 nan 8.250 nan 0.000 0.456 606 K N 1.408 121.802 120.400 -0.010 0.000 2.107 606 K HA -0.238 4.082 4.320 -0.000 0.000 0.211 606 K C 1.661 178.251 176.600 -0.016 0.000 1.049 606 K CA 1.769 58.045 56.287 -0.017 0.000 0.927 606 K CB -0.045 32.439 32.500 -0.027 0.000 0.714 606 K HN 0.030 nan 8.250 nan 0.000 0.452 607 N N 0.852 119.543 118.700 -0.015 0.000 2.043 607 N HA -0.211 4.529 4.740 -0.000 0.000 0.193 607 N C 1.858 177.371 175.510 0.005 0.000 1.037 607 N CA 1.717 54.760 53.050 -0.011 0.000 0.851 607 N CB -0.446 38.033 38.487 -0.012 0.000 1.027 607 N HN 0.300 nan 8.380 nan 0.000 0.422 608 R N 1.038 121.545 120.500 0.012 0.000 2.096 608 R HA -0.012 4.328 4.340 -0.000 0.000 0.235 608 R C 2.024 178.356 176.300 0.052 0.000 1.127 608 R CA 0.897 57.013 56.100 0.026 0.000 0.968 608 R CB -0.896 29.417 30.300 0.021 0.000 0.861 608 R HN 0.232 nan 8.270 nan 0.000 0.440 609 L N -0.252 121.002 121.223 0.053 0.000 1.994 609 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 609 L C 1.890 178.833 176.870 0.122 0.000 1.071 609 L CA 1.849 56.747 54.840 0.095 0.000 0.745 609 L CB -0.446 41.642 42.059 0.048 0.000 0.892 609 L HN 0.233 nan 8.230 nan 0.000 0.431 610 M N -0.338 119.280 119.600 0.031 0.000 2.202 610 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 610 M C 2.310 178.657 176.300 0.079 0.000 1.063 610 M CA 1.727 57.036 55.300 0.015 0.000 1.097 610 M CB -1.788 30.789 32.600 -0.038 0.000 1.382 610 M HN 0.643 nan 8.290 nan 0.000 0.413 611 S N -1.095 114.642 115.700 0.062 0.000 2.631 611 S HA 0.056 4.526 4.470 -0.000 0.000 0.217 611 S C 1.285 175.916 174.600 0.051 0.000 0.958 611 S CA 0.025 58.252 58.200 0.045 0.000 0.920 611 S CB -0.198 63.014 63.200 0.020 0.000 0.776 611 S HN 0.479 nan 8.310 nan 0.000 0.517 612 K N 0.276 120.739 120.400 0.105 0.000 2.372 612 K HA 0.295 4.615 4.320 -0.000 0.000 0.200 612 K C -0.572 176.000 176.600 -0.047 0.000 1.022 612 K CA -0.064 56.255 56.287 0.053 0.000 1.125 612 K CB 0.005 32.559 32.500 0.089 0.000 0.855 612 K HN 0.391 nan 8.250 nan 0.000 0.524 613 F N 2.475 122.346 119.950 -0.133 0.000 2.871 613 F HA 0.155 4.682 4.527 0.000 0.000 0.317 613 F C 0.093 175.711 175.800 -0.303 0.000 1.193 613 F CA -0.428 57.414 58.000 -0.264 0.000 1.311 613 F CB 0.009 38.923 39.000 -0.143 0.000 1.380 613 F HN -0.178 nan 8.300 nan 0.000 0.557 614 K N -0.681 119.558 120.400 -0.268 0.000 2.346 614 K HA 0.438 4.758 4.320 -0.000 0.000 0.238 614 K C -0.070 176.328 176.600 -0.336 0.000 1.039 614 K CA -1.336 54.812 56.287 -0.231 0.000 0.861 614 K CB 0.934 33.371 32.500 -0.106 0.000 1.278 614 K HN -0.053 nan 8.250 nan 0.000 0.460 615 E N 0.000 120.086 120.200 -0.191 0.000 2.725 615 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 615 E CA 0.000 56.340 56.400 -0.100 0.000 0.976 615 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 615 E HN 0.000 nan 8.360 nan 0.000 0.440