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_E 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 NRLMSKFK 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 0.000 176.510 176.600 -0.149 0.000 0.988 417 K CA 0.000 56.161 56.287 -0.210 0.000 0.838 417 K CB 0.000 32.219 32.500 -0.468 0.000 1.064 418 L N 0.095 121.247 121.223 -0.118 0.000 2.129 418 L HA 0.370 4.710 4.340 0.000 0.000 0.200 418 L C 0.854 177.739 176.870 0.025 0.000 1.159 418 L CA 0.838 55.692 54.840 0.024 0.000 0.795 418 L CB -1.701 40.444 42.059 0.144 0.000 0.951 418 L HN 0.833 nan 8.230 nan 0.000 0.463 419 F N 2.683 122.663 119.950 0.050 0.000 2.612 419 F HA 0.339 4.866 4.527 0.000 0.000 0.389 419 F C 0.764 176.584 175.800 0.033 0.000 1.055 419 F CA -1.122 56.910 58.000 0.053 0.000 1.232 419 F CB -1.042 37.999 39.000 0.069 0.000 1.044 419 F HN 0.147 nan 8.300 nan 0.000 0.560 420 I N 2.876 123.476 120.570 0.050 0.000 2.948 420 I HA 0.050 4.220 4.170 0.000 0.000 0.290 420 I C 0.637 176.766 176.117 0.019 0.000 1.226 420 I CA -0.021 61.268 61.300 -0.019 0.000 1.413 420 I CB 0.257 38.263 38.000 0.009 0.000 1.352 420 I HN 0.824 nan 8.210 nan 0.000 0.597 421 T N 1.281 115.816 114.554 -0.032 0.000 3.186 421 T HA 0.160 4.510 4.350 0.000 0.000 0.292 421 T C 0.021 174.711 174.700 -0.017 0.000 0.915 421 T CA -0.110 61.992 62.100 0.004 0.000 0.902 421 T CB 0.174 69.045 68.868 0.006 0.000 1.192 421 T HN 0.605 nan 8.240 nan 0.000 0.563 422 E N 0.887 121.071 120.200 -0.028 0.000 2.383 422 E HA 0.637 4.987 4.350 0.000 0.000 0.275 422 E C -0.005 176.584 176.600 -0.018 0.000 0.918 422 E CA 0.207 56.593 56.400 -0.024 0.000 0.764 422 E CB 2.016 31.709 29.700 -0.012 0.000 1.252 422 E HN 0.339 nan 8.360 nan 0.000 0.449 423 G N 1.299 110.095 108.800 -0.007 0.000 2.483 423 G HA2 -0.053 3.907 3.960 0.000 0.000 0.521 423 G HA3 -0.053 3.907 3.960 0.000 0.000 0.521 423 G C -1.607 173.298 174.900 0.008 0.000 1.278 423 G CA -0.476 44.662 45.100 0.064 0.000 0.965 423 G HN 0.418 nan 8.290 nan 0.000 0.504 424 Y N -0.360 119.949 120.300 0.016 0.000 2.609 424 Y HA 0.723 5.273 4.550 0.000 0.000 0.336 424 Y C 0.004 175.914 175.900 0.016 0.000 1.129 424 Y CA -0.152 57.959 58.100 0.018 0.000 1.040 424 Y CB 2.790 41.259 38.460 0.016 0.000 1.310 424 Y HN 1.066 nan 8.280 nan 0.000 0.460 425 E N 0.411 120.714 120.200 0.172 0.000 2.720 425 E HA 0.389 4.739 4.350 0.000 0.000 0.298 425 E C -2.373 174.273 176.600 0.077 0.000 1.150 425 E CA -0.463 55.993 56.400 0.094 0.000 0.921 425 E CB 1.210 30.952 29.700 0.069 0.000 1.164 425 E HN 0.376 nan 8.360 nan 0.000 0.447 426 V N 2.682 122.629 119.914 0.055 0.000 2.743 426 V HA 0.524 4.644 4.120 0.000 0.000 0.301 426 V C 1.337 177.452 176.094 0.035 0.000 1.057 426 V CA 0.844 63.171 62.300 0.046 0.000 1.006 426 V CB 1.427 33.272 31.823 0.037 0.000 1.024 426 V HN 1.041 nan 8.190 nan 0.000 0.473 427 G N 3.423 112.242 108.800 0.032 0.000 2.449 427 G HA2 -0.283 3.677 3.960 0.000 0.000 0.304 427 G HA3 -0.283 3.677 3.960 0.000 0.000 0.304 427 G C 0.363 175.271 174.900 0.014 0.000 0.962 427 G CA 1.281 46.395 45.100 0.022 0.000 0.943 427 G HN 0.759 nan 8.290 nan 0.000 0.514 428 R N -1.085 119.429 120.500 0.022 0.000 2.584 428 R HA 0.644 4.984 4.340 0.000 0.000 0.276 428 R C -1.186 175.130 176.300 0.026 0.000 1.046 428 R CA -0.471 55.642 56.100 0.021 0.000 0.906 428 R CB 2.024 32.342 30.300 0.028 0.000 1.215 428 R HN 0.237 nan 8.270 nan 0.000 0.449 429 V N 2.100 122.030 119.914 0.026 0.000 3.206 429 V HA 0.408 4.528 4.120 0.000 0.000 0.305 429 V C -0.775 175.341 176.094 0.036 0.000 1.257 429 V CA -1.158 61.157 62.300 0.026 0.000 1.057 429 V CB 2.675 34.509 31.823 0.019 0.000 1.075 429 V HN 0.737 nan 8.190 nan 0.000 0.443 430 N N 2.143 120.860 118.700 0.027 0.000 2.678 430 N HA 0.282 5.022 4.740 0.000 0.000 0.231 430 N C 0.241 175.755 175.510 0.006 0.000 1.038 430 N CA 0.004 53.069 53.050 0.025 0.000 0.932 430 N CB 1.689 40.193 38.487 0.027 0.000 1.176 430 N HN 0.984 nan 8.380 nan 0.000 0.511 431 G N 1.849 110.657 108.800 0.013 0.000 2.272 431 G HA2 0.129 4.089 3.960 0.000 0.000 0.247 431 G HA3 0.129 4.089 3.960 0.000 0.000 0.247 431 G C 0.422 175.295 174.900 -0.045 0.000 1.272 431 G CA -0.084 45.016 45.100 -0.000 0.000 0.921 431 G HN 0.456 nan 8.290 nan 0.000 0.495 432 L N 1.469 122.660 121.223 -0.054 0.000 2.421 432 L HA 0.712 5.052 4.340 0.000 0.000 0.263 432 L C 0.695 177.506 176.870 -0.098 0.000 1.122 432 L CA -0.205 54.584 54.840 -0.085 0.000 0.804 432 L CB 1.502 43.519 42.059 -0.069 0.000 1.150 432 L HN 0.762 nan 8.230 nan 0.000 0.457 433 A N 1.187 123.927 122.820 -0.134 0.000 2.438 433 A HA 0.755 5.075 4.320 0.000 0.000 0.301 433 A C -1.681 175.813 177.584 -0.151 0.000 1.101 433 A CA -0.437 51.513 52.037 -0.145 0.000 0.621 433 A CB 1.394 20.281 19.000 -0.188 0.000 1.350 433 A HN 0.548 nan 8.150 nan 0.000 0.496 434 V N -1.663 118.168 119.914 -0.138 0.000 2.752 434 V HA 0.479 4.599 4.120 0.000 0.000 0.302 434 V C -0.024 176.012 176.094 -0.096 0.000 1.133 434 V CA -0.219 62.017 62.300 -0.108 0.000 0.919 434 V CB 0.980 32.754 31.823 -0.081 0.000 1.026 434 V HN 0.990 nan 8.190 nan 0.000 0.429 435 I N 2.348 122.868 120.570 -0.082 0.000 3.550 435 I HA 0.546 4.716 4.170 0.000 0.000 0.295 435 I C 1.640 177.733 176.117 -0.041 0.000 1.291 435 I CA 1.071 62.337 61.300 -0.056 0.000 1.298 435 I CB -0.582 37.398 38.000 -0.032 0.000 1.026 435 I HN 1.095 nan 8.210 nan 0.000 0.491 436 G N -0.089 108.684 108.800 -0.045 0.000 3.246 436 G HA2 -0.158 3.802 3.960 0.000 0.000 0.196 436 G HA3 -0.158 3.802 3.960 0.000 0.000 0.196 436 G C 0.588 175.468 174.900 -0.035 0.000 2.019 436 G CA -0.434 44.644 45.100 -0.037 0.000 1.385 436 G HN 0.171 nan 8.290 nan 0.000 0.484 437 E N 0.927 121.109 120.200 -0.030 0.000 4.428 437 E HA 0.340 4.690 4.350 0.000 0.000 0.575 437 E C 0.400 176.979 176.600 -0.034 0.000 0.701 437 E CA 0.417 56.800 56.400 -0.028 0.000 3.828 437 E CB -0.450 29.236 29.700 -0.022 0.000 2.242 437 E HN 0.240 nan 8.360 nan 0.000 0.355 438 S N -1.042 114.639 115.700 -0.032 0.000 2.499 438 S HA 0.503 4.973 4.470 0.000 0.000 0.279 438 S C -0.828 173.751 174.600 -0.036 0.000 1.219 438 S CA 0.193 58.370 58.200 -0.038 0.000 1.062 438 S CB 0.481 63.661 63.200 -0.034 0.000 0.978 438 S HN 0.491 nan 8.310 nan 0.000 0.489 439 A N 3.350 126.144 122.820 -0.043 0.000 1.450 439 A HA 0.431 4.751 4.320 0.000 0.000 0.227 439 A C -0.156 177.391 177.584 -0.061 0.000 1.628 439 A CA -0.299 51.712 52.037 -0.043 0.000 1.646 439 A CB -0.840 18.136 19.000 -0.040 0.000 0.563 439 A HN 0.979 nan 8.150 nan 0.000 0.764 440 G N 0.793 109.554 108.800 -0.064 0.000 2.389 440 G HA2 0.865 4.825 3.960 0.000 0.000 0.328 440 G HA3 0.865 4.825 3.960 0.000 0.000 0.328 440 G C -0.137 174.696 174.900 -0.112 0.000 1.133 440 G CA -0.187 44.860 45.100 -0.088 0.000 0.891 440 G HN 1.780 nan 8.290 nan 0.000 0.485 441 I N -1.537 118.932 120.570 -0.169 0.000 2.994 441 I HA 0.711 4.881 4.170 0.000 0.000 0.306 441 I C -1.102 174.847 176.117 -0.280 0.000 1.195 441 I CA -1.375 59.782 61.300 -0.239 0.000 1.001 441 I CB 2.374 40.175 38.000 -0.331 0.000 1.244 441 I HN 0.248 nan 8.210 nan 0.000 0.437 442 V N 4.242 123.957 119.914 -0.332 0.000 2.370 442 V HA 0.385 4.505 4.120 0.000 0.000 0.279 442 V C -0.381 175.536 176.094 -0.297 0.000 1.029 442 V CA -0.428 61.694 62.300 -0.297 0.000 0.870 442 V CB 1.232 32.830 31.823 -0.375 0.000 0.984 442 V HN 0.560 nan 8.190 nan 0.000 0.451 443 L N 9.158 130.256 121.223 -0.208 0.000 2.408 443 L HA 0.656 4.996 4.340 0.000 0.000 0.257 443 L C -2.691 174.219 176.870 0.066 0.000 1.053 443 L CA -1.939 52.816 54.840 -0.142 0.000 0.922 443 L CB 1.168 43.095 42.059 -0.221 0.000 1.261 443 L HN 0.373 nan 8.230 nan 0.000 0.458 444 P HA 0.328 nan 4.420 nan 0.000 0.277 444 P C -0.618 176.771 177.300 0.148 0.000 1.240 444 P CA -0.370 62.807 63.100 0.129 0.000 0.798 444 P CB 0.855 32.641 31.700 0.143 0.000 0.979 445 I N 1.814 122.423 120.570 0.065 0.000 2.783 445 I HA 0.452 4.622 4.170 0.000 0.000 0.312 445 I C 0.445 176.543 176.117 -0.031 0.000 0.988 445 I CA -0.636 60.633 61.300 -0.051 0.000 1.182 445 I CB 0.263 38.203 38.000 -0.100 0.000 1.368 445 I HN 0.292 nan 8.210 nan 0.000 0.511 446 I N 1.892 122.416 120.570 -0.076 0.000 2.571 446 I HA 0.537 4.707 4.170 0.000 0.000 0.289 446 I C -0.555 175.533 176.117 -0.049 0.000 1.115 446 I CA -0.233 61.049 61.300 -0.030 0.000 1.045 446 I CB 1.970 39.967 38.000 -0.006 0.000 1.238 446 I HN 0.738 nan 8.210 nan 0.000 0.424 447 A N 4.959 127.765 122.820 -0.024 0.000 2.340 447 A HA 0.905 5.225 4.320 0.000 0.000 0.331 447 A C -0.935 176.660 177.584 0.019 0.000 1.140 447 A CA -0.426 51.606 52.037 -0.008 0.000 0.801 447 A CB 1.663 20.656 19.000 -0.011 0.000 1.234 447 A HN 0.662 nan 8.150 nan 0.000 0.469 448 E N 0.156 120.387 120.200 0.052 0.000 2.304 448 E HA 0.508 4.858 4.350 0.000 0.000 0.277 448 E C -1.418 175.241 176.600 0.098 0.000 0.898 448 E CA -0.608 55.827 56.400 0.059 0.000 0.764 448 E CB 1.961 31.680 29.700 0.032 0.000 1.216 448 E HN 1.238 nan 8.360 nan 0.000 0.419 449 V N 1.603 121.558 119.914 0.069 0.000 2.495 449 V HA 0.871 4.991 4.120 0.000 0.000 0.298 449 V C -0.598 175.536 176.094 0.067 0.000 1.031 449 V CA 0.001 62.345 62.300 0.073 0.000 0.871 449 V CB 1.542 33.391 31.823 0.042 0.000 0.988 449 V HN 0.807 nan 8.190 nan 0.000 0.432 450 T N 3.379 117.981 114.554 0.080 0.000 2.864 450 T HA 0.562 4.912 4.350 0.000 0.000 0.310 450 T C -2.772 171.952 174.700 0.040 0.000 1.040 450 T CA -2.080 60.055 62.100 0.059 0.000 0.977 450 T CB 1.087 69.999 68.868 0.074 0.000 0.976 450 T HN 0.690 nan 8.240 nan 0.000 0.459 451 P HA 0.007 nan 4.420 nan 0.000 0.257 451 P C 0.178 177.490 177.300 0.019 0.000 1.153 451 P CA 0.346 63.458 63.100 0.019 0.000 0.762 451 P CB 0.151 31.861 31.700 0.015 0.000 0.743 452 S N 3.244 118.953 115.700 0.015 0.000 2.617 452 S HA 0.548 5.018 4.470 0.000 0.000 0.283 452 S C 0.371 174.977 174.600 0.011 0.000 1.189 452 S CA -0.924 57.284 58.200 0.014 0.000 1.036 452 S CB 0.927 64.132 63.200 0.009 0.000 1.014 452 S HN 0.384 nan 8.310 nan 0.000 0.522 458 G N 0.284 109.080 108.800 -0.006 0.000 2.597 458 G HA2 0.762 4.722 3.960 0.000 0.000 0.317 458 G HA3 0.762 4.722 3.960 0.000 0.000 0.317 458 G C -0.918 173.969 174.900 -0.021 0.000 1.230 458 G CA -0.536 44.556 45.100 -0.013 0.000 0.996 458 G HN 0.303 nan 8.290 nan 0.000 0.490 459 R N -0.964 119.513 120.500 -0.039 0.000 2.626 459 R HA 0.619 4.959 4.340 0.000 0.000 0.274 459 R C -1.625 174.626 176.300 -0.082 0.000 1.031 459 R CA -0.814 55.257 56.100 -0.049 0.000 0.898 459 R CB 1.765 32.038 30.300 -0.045 0.000 1.222 459 R HN 0.326 nan 8.270 nan 0.000 0.455 460 V N 3.362 123.234 119.914 -0.070 0.000 2.686 460 V HA 0.409 4.529 4.120 0.000 0.000 0.295 460 V C 0.208 176.228 176.094 -0.123 0.000 1.057 460 V CA -0.402 61.844 62.300 -0.090 0.000 1.012 460 V CB 1.376 33.171 31.823 -0.047 0.000 1.006 460 V HN 0.591 nan 8.190 nan 0.000 0.477 461 I N 3.605 124.052 120.570 -0.206 0.000 2.447 461 I HA 0.776 4.946 4.170 0.000 0.000 0.287 461 I C -0.106 175.947 176.117 -0.106 0.000 1.023 461 I CA -0.328 60.852 61.300 -0.200 0.000 1.083 461 I CB 1.718 39.459 38.000 -0.431 0.000 1.245 461 I HN 0.731 nan 8.210 nan 0.000 0.434 462 A N 3.921 126.731 122.820 -0.016 0.000 2.612 462 A HA 0.836 5.156 4.320 0.000 0.000 0.293 462 A C -0.356 177.280 177.584 0.086 0.000 1.075 462 A CA -0.511 51.551 52.037 0.043 0.000 0.680 462 A CB 1.838 20.861 19.000 0.039 0.000 1.279 462 A HN 0.653 nan 8.150 nan 0.000 0.411 463 T N -1.370 113.262 114.554 0.131 0.000 2.864 463 T HA 0.909 5.259 4.350 0.000 0.000 0.276 463 T C 0.769 175.561 174.700 0.154 0.000 1.006 463 T CA 0.078 62.251 62.100 0.121 0.000 0.970 463 T CB 0.920 69.849 68.868 0.101 0.000 1.420 463 T HN 2.763 nan 8.240 nan 0.000 0.601 464 G N 0.087 108.944 108.800 0.095 0.000 2.712 464 G HA2 -0.115 3.845 3.960 0.000 0.000 0.683 464 G HA3 -0.115 3.845 3.960 0.000 0.000 0.683 464 G C 0.137 175.046 174.900 0.015 0.000 1.320 464 G CA -0.023 45.110 45.100 0.056 0.000 0.847 464 G HN 0.784 nan 8.290 nan 0.000 0.553 465 R N -0.596 119.886 120.500 -0.029 0.000 2.170 465 R HA -0.073 4.267 4.340 0.000 0.000 0.242 465 R C 1.951 178.208 176.300 -0.071 0.000 1.145 465 R CA 2.179 58.249 56.100 -0.049 0.000 0.984 465 R CB -0.419 29.844 30.300 -0.063 0.000 0.869 465 R HN 0.653 nan 8.270 nan 0.000 0.455 466 L N -0.218 120.926 121.223 -0.131 0.000 3.062 466 L HA 0.252 4.592 4.340 0.000 0.000 0.255 466 L C 1.363 178.323 176.870 0.150 0.000 1.274 466 L CA -0.210 54.568 54.840 -0.103 0.000 1.047 466 L CB -0.272 41.618 42.059 -0.282 0.000 1.402 466 L HN 0.020 nan 8.230 nan 0.000 0.550 467 Q N 1.491 121.376 119.800 0.142 0.000 2.030 467 Q HA -0.283 4.057 4.340 0.000 0.000 0.204 467 Q C 1.403 177.464 176.000 0.102 0.000 0.986 467 Q CA 2.166 58.057 55.803 0.147 0.000 0.843 467 Q CB -0.623 28.173 28.738 0.095 0.000 0.904 467 Q HN 0.805 nan 8.270 nan 0.000 0.420 468 E N 0.991 121.229 120.200 0.064 0.000 2.171 468 E HA -0.195 4.156 4.350 0.000 0.000 0.197 468 E C 2.096 178.728 176.600 0.054 0.000 0.997 468 E CA 1.533 57.960 56.400 0.045 0.000 0.810 468 E CB -0.481 29.234 29.700 0.026 0.000 0.738 468 E HN 0.490 nan 8.360 nan 0.000 0.467 469 I N 1.485 122.100 120.570 0.075 0.000 2.193 469 I HA -0.192 3.978 4.170 0.000 0.000 0.240 469 I C 2.769 178.963 176.117 0.128 0.000 1.084 469 I CA 0.809 62.166 61.300 0.095 0.000 1.365 469 I CB -0.471 37.583 38.000 0.089 0.000 1.064 469 I HN 0.203 nan 8.210 nan 0.000 0.410 470 A N 1.209 124.150 122.820 0.201 0.000 1.884 470 A HA -0.277 4.043 4.320 0.000 0.000 0.219 470 A C 2.402 180.020 177.584 0.056 0.000 1.197 470 A CA 1.935 54.043 52.037 0.118 0.000 0.637 470 A CB -0.750 18.312 19.000 0.104 0.000 0.827 470 A HN 0.323 nan 8.150 nan 0.000 0.450 471 R N -1.052 119.481 120.500 0.055 0.000 2.096 471 R HA -0.162 4.178 4.340 0.000 0.000 0.229 471 R C 2.318 178.634 176.300 0.026 0.000 1.134 471 R CA 1.524 57.641 56.100 0.029 0.000 0.917 471 R CB -0.634 29.682 30.300 0.026 0.000 0.832 471 R HN 0.784 nan 8.270 nan 0.000 0.430 472 E N 0.353 120.571 120.200 0.030 0.000 2.103 472 E HA -0.347 4.003 4.350 0.000 0.000 0.229 472 E C 1.927 178.544 176.600 0.027 0.000 1.061 472 E CA 2.085 58.501 56.400 0.027 0.000 0.916 472 E CB -0.244 29.474 29.700 0.030 0.000 0.806 472 E HN 0.402 nan 8.360 nan 0.000 0.489 473 A N 0.038 122.879 122.820 0.034 0.000 1.944 473 A HA -0.297 4.024 4.320 0.000 0.000 0.222 473 A C 2.423 180.022 177.584 0.024 0.000 1.237 473 A CA 2.528 54.583 52.037 0.030 0.000 0.668 473 A CB -1.033 17.988 19.000 0.034 0.000 0.830 473 A HN 0.288 nan 8.150 nan 0.000 0.471 474 V N -0.883 119.043 119.914 0.019 0.000 2.488 474 V HA -0.222 3.898 4.120 0.000 0.000 0.246 474 V C 2.508 178.614 176.094 0.019 0.000 1.046 474 V CA 2.154 64.463 62.300 0.015 0.000 1.053 474 V CB -0.688 31.136 31.823 0.003 0.000 0.679 474 V HN 0.749 nan 8.190 nan 0.000 0.458 475 M N 1.020 120.631 119.600 0.018 0.000 2.098 475 M HA -0.129 4.351 4.480 0.000 0.000 0.262 475 M C 2.022 178.336 176.300 0.023 0.000 1.072 475 M CA 1.981 57.292 55.300 0.018 0.000 1.133 475 M CB -0.467 32.141 32.600 0.015 0.000 1.344 475 M HN 0.269 nan 8.290 nan 0.000 0.414 476 N N 0.223 118.937 118.700 0.023 0.000 2.096 476 N HA -0.204 4.536 4.740 0.000 0.000 0.195 476 N C 1.596 177.129 175.510 0.039 0.000 1.017 476 N CA 1.744 54.811 53.050 0.028 0.000 0.870 476 N CB -0.839 37.662 38.487 0.023 0.000 1.024 476 N HN 0.344 nan 8.380 nan 0.000 0.434 477 V N 0.505 120.444 119.914 0.041 0.000 3.217 477 V HA -0.053 4.067 4.120 0.000 0.000 0.264 477 V C 1.533 177.672 176.094 0.075 0.000 1.135 477 V CA 1.310 63.645 62.300 0.058 0.000 1.142 477 V CB -0.468 31.384 31.823 0.049 0.000 0.754 477 V HN 0.393 nan 8.190 nan 0.000 0.484 478 S N 0.229 115.963 115.700 0.057 0.000 2.436 478 S HA 0.053 4.523 4.470 0.000 0.000 0.228 478 S C 2.056 176.694 174.600 0.062 0.000 1.014 478 S CA 0.857 59.092 58.200 0.057 0.000 0.950 478 S CB -0.181 63.040 63.200 0.036 0.000 0.784 478 S HN 0.650 nan 8.310 nan 0.000 0.504 479 A N 2.706 125.560 122.820 0.058 0.000 1.828 479 A HA 0.021 4.341 4.320 0.000 0.000 0.215 479 A C 2.074 179.716 177.584 0.097 0.000 1.203 479 A CA 1.506 53.573 52.037 0.050 0.000 0.614 479 A CB -1.149 17.876 19.000 0.040 0.000 0.844 479 A HN 0.405 nan 8.150 nan 0.000 0.445 480 I N 0.072 120.738 120.570 0.160 0.000 2.285 480 I HA -0.338 3.833 4.170 0.000 0.000 0.253 480 I C 2.133 178.518 176.117 0.446 0.000 1.104 480 I CA 1.667 63.172 61.300 0.341 0.000 1.372 480 I CB -0.212 37.934 38.000 0.243 0.000 1.057 480 I HN 0.402 nan 8.210 nan 0.000 0.431 481 I N -0.600 120.125 120.570 0.259 0.000 2.628 481 I HA -0.145 4.025 4.170 0.000 0.000 0.255 481 I C 2.369 178.557 176.117 0.118 0.000 1.119 481 I CA 0.546 61.969 61.300 0.205 0.000 1.448 481 I CB -0.355 37.731 38.000 0.144 0.000 1.133 481 I HN 0.070 nan 8.210 nan 0.000 0.438 482 K N 2.070 122.516 120.400 0.075 0.000 2.280 482 K HA -0.197 4.123 4.320 0.000 0.000 0.202 482 K C 1.942 178.549 176.600 0.011 0.000 1.047 482 K CA 1.452 57.759 56.287 0.034 0.000 0.942 482 K CB 0.017 32.528 32.500 0.018 0.000 0.739 482 K HN 0.220 nan 8.250 nan 0.000 0.457 483 K N -0.980 119.423 120.400 0.004 0.000 2.065 483 K HA -0.060 4.260 4.320 0.000 0.000 0.211 483 K C 1.543 178.092 176.600 -0.084 0.000 1.025 483 K CA 0.722 56.940 56.287 -0.115 0.000 0.948 483 K CB -0.415 31.918 32.500 -0.279 0.000 0.798 483 K HN 0.020 nan 8.250 nan 0.000 0.450 484 Y N 1.663 122.044 120.300 0.135 0.000 2.073 484 Y HA -0.219 4.331 4.550 0.000 0.000 0.257 484 Y C 2.777 178.665 175.900 -0.021 0.000 1.093 484 Y CA 1.935 60.120 58.100 0.142 0.000 1.076 484 Y CB -1.264 37.496 38.460 0.500 0.000 0.984 484 Y HN 0.172 nan 8.280 nan 0.000 0.478 485 T N -0.972 113.622 114.554 0.065 0.000 2.699 485 T HA -0.094 4.256 4.350 0.000 0.000 0.268 485 T C 1.776 176.475 174.700 -0.003 0.000 1.036 485 T CA 2.319 64.391 62.100 -0.047 0.000 1.147 485 T CB -1.208 67.619 68.868 -0.069 0.000 0.862 485 T HN 0.826 nan 8.240 nan 0.000 0.446 486 G N 0.961 109.777 108.800 0.026 0.000 2.159 486 G HA2 -0.276 3.684 3.960 0.000 0.000 0.256 486 G HA3 -0.276 3.684 3.960 0.000 0.000 0.256 486 G C 0.261 175.166 174.900 0.008 0.000 0.977 486 G CA 0.271 45.377 45.100 0.011 0.000 0.652 486 G HN 0.604 nan 8.290 nan 0.000 0.531 487 R N 1.674 122.181 120.500 0.011 0.000 2.484 487 R HA 0.353 4.693 4.340 0.000 0.000 0.293 487 R C -0.294 176.019 176.300 0.021 0.000 1.023 487 R CA -0.204 55.904 56.100 0.014 0.000 1.037 487 R CB 0.145 30.453 30.300 0.013 0.000 0.951 487 R HN 0.202 nan 8.270 nan 0.000 0.418 488 D N 4.474 124.883 120.400 0.014 0.000 2.277 488 D HA 0.076 4.716 4.640 0.000 0.000 0.249 488 D C 0.665 176.974 176.300 0.015 0.000 1.134 488 D CA -0.049 53.959 54.000 0.014 0.000 0.863 488 D CB 0.792 41.597 40.800 0.009 0.000 1.143 488 D HN 0.679 nan 8.370 nan 0.000 0.458 489 I N 0.307 120.888 120.570 0.018 0.000 3.874 489 I HA 0.115 4.285 4.170 0.000 0.000 0.331 489 I C 0.225 176.348 176.117 0.009 0.000 1.489 489 I CA -0.166 61.145 61.300 0.017 0.000 1.187 489 I CB 0.176 38.191 38.000 0.024 0.000 1.150 489 I HN -0.056 nan 8.210 nan 0.000 0.412 490 S N 0.349 116.054 115.700 0.007 0.000 2.559 490 S HA 0.255 4.725 4.470 0.000 0.000 0.226 490 S C 0.919 175.520 174.600 0.003 0.000 1.000 490 S CA -0.304 57.898 58.200 0.003 0.000 0.948 490 S CB -0.129 63.073 63.200 0.004 0.000 0.870 490 S HN 0.501 nan 8.310 nan 0.000 0.497 491 N N 2.222 120.925 118.700 0.005 0.000 2.214 491 N HA 0.311 5.051 4.740 0.000 0.000 0.214 491 N C -0.400 175.114 175.510 0.007 0.000 1.132 491 N CA 0.260 53.313 53.050 0.005 0.000 0.856 491 N CB 0.375 38.866 38.487 0.006 0.000 1.020 491 N HN 0.518 nan 8.380 nan 0.000 0.509 492 M N -0.742 118.861 119.600 0.006 0.000 2.331 492 M HA 0.308 4.788 4.480 0.000 0.000 0.249 492 M C -1.874 174.428 176.300 0.002 0.000 1.010 492 M CA -0.777 54.530 55.300 0.010 0.000 0.939 492 M CB 1.743 34.352 32.600 0.015 0.000 2.126 492 M HN -0.307 nan 8.290 nan 0.000 0.472 493 D N 2.415 122.816 120.400 0.002 0.000 2.382 493 D HA 0.470 5.110 4.640 0.000 0.000 0.240 493 D C -0.511 175.771 176.300 -0.030 0.000 1.146 493 D CA 0.100 54.080 54.000 -0.034 0.000 0.897 493 D CB 2.321 43.108 40.800 -0.021 0.000 1.197 493 D HN 0.385 nan 8.370 nan 0.000 0.432 494 V N 2.411 122.256 119.914 -0.115 0.000 2.569 494 V HA 0.110 4.230 4.120 0.000 0.000 0.301 494 V C -0.426 175.579 176.094 -0.148 0.000 1.044 494 V CA -0.764 61.502 62.300 -0.058 0.000 0.874 494 V CB 1.890 33.686 31.823 -0.044 0.000 1.002 494 V HN 0.487 nan 8.190 nan 0.000 0.424 495 H N 5.487 124.546 119.070 -0.018 0.000 2.556 495 H HA 0.487 5.043 4.556 0.000 0.000 0.310 495 H C -0.797 174.496 175.328 -0.058 0.000 1.057 495 H CA -0.433 55.598 56.048 -0.028 0.000 1.264 495 H CB 1.828 31.579 29.762 -0.019 0.000 1.404 495 H HN 0.364 nan 8.280 nan 0.000 0.462 496 I N 3.228 123.792 120.570 -0.010 0.000 2.354 496 I HA 0.214 4.384 4.170 0.000 0.000 0.292 496 I C 0.125 176.132 176.117 -0.185 0.000 0.989 496 I CA -0.292 60.930 61.300 -0.129 0.000 1.188 496 I CB 1.688 39.579 38.000 -0.181 0.000 1.342 496 I HN 0.525 nan 8.210 nan 0.000 0.457 497 Q N 6.315 125.966 119.800 -0.248 0.000 2.285 497 Q HA 0.511 4.851 4.340 0.000 0.000 0.269 497 Q C -1.776 174.085 176.000 -0.232 0.000 1.030 497 Q CA -0.502 55.209 55.803 -0.154 0.000 0.788 497 Q CB 2.169 30.901 28.738 -0.010 0.000 1.266 497 Q HN 0.451 nan 8.270 nan 0.000 0.438 498 F N 1.363 121.359 119.950 0.076 0.000 2.378 498 F HA 0.582 5.109 4.527 0.000 0.000 0.325 498 F C 0.112 175.981 175.800 0.114 0.000 1.097 498 F CA -0.935 57.123 58.000 0.098 0.000 1.079 498 F CB 1.068 40.134 39.000 0.111 0.000 1.240 498 F HN 0.153 nan 8.300 nan 0.000 0.519 499 V N 0.958 121.090 119.914 0.363 0.000 2.555 499 V HA 0.826 4.946 4.120 0.000 0.000 0.302 499 V C 0.309 176.533 176.094 0.217 0.000 1.038 499 V CA -0.678 61.765 62.300 0.240 0.000 0.887 499 V CB 0.660 32.620 31.823 0.228 0.000 0.991 499 V HN 1.167 nan 8.190 nan 0.000 0.434 500 G N 3.004 111.804 108.800 0.000 0.000 2.860 500 G HA2 -0.153 3.807 3.960 0.000 0.000 0.553 500 G HA3 -0.153 3.807 3.960 0.000 0.000 0.553 500 G C -0.129 174.384 174.900 -0.645 0.000 1.439 500 G CA -0.139 44.781 45.100 -0.301 0.000 0.879 500 G HN 0.965 nan 8.290 nan 0.000 0.545 501 T N 1.349 115.422 114.554 -0.802 0.000 2.762 501 T HA 0.603 4.953 4.350 0.000 0.000 0.303 501 T C -0.595 173.777 174.700 -0.547 0.000 0.977 501 T CA -0.002 61.794 62.100 -0.506 0.000 0.961 501 T CB -0.282 68.444 68.868 -0.236 0.000 0.944 501 T HN 0.443 nan 8.240 nan 0.000 0.481 502 Y N 2.936 123.223 120.300 -0.022 0.000 2.361 502 Y HA 0.507 5.058 4.550 0.000 0.000 0.337 502 Y C 0.487 176.355 175.900 -0.053 0.000 0.965 502 Y CA -1.084 56.989 58.100 -0.045 0.000 1.091 502 Y CB 1.726 40.147 38.460 -0.065 0.000 1.182 502 Y HN 0.407 nan 8.280 nan 0.000 0.450 503 E N 1.816 122.104 120.200 0.147 0.000 2.287 503 E HA 0.310 4.660 4.350 0.000 0.000 0.274 503 E C 0.051 176.669 176.600 0.031 0.000 0.896 503 E CA -0.059 56.374 56.400 0.056 0.000 0.788 503 E CB 1.818 31.540 29.700 0.036 0.000 1.244 503 E HN 0.954 nan 8.360 nan 0.000 0.408 504 G N 2.000 110.802 108.800 0.004 0.000 2.148 504 G HA2 -0.309 3.651 3.960 0.000 0.000 0.254 504 G HA3 -0.309 3.651 3.960 0.000 0.000 0.254 504 G C 0.488 175.370 174.900 -0.029 0.000 0.981 504 G CA 0.349 45.441 45.100 -0.012 0.000 0.670 504 G HN 0.520 nan 8.290 nan 0.000 0.528 505 V N -1.028 118.862 119.914 -0.040 0.000 2.509 505 V HA 0.376 4.496 4.120 0.000 0.000 0.297 505 V C 0.535 176.576 176.094 -0.088 0.000 1.014 505 V CA -0.579 61.670 62.300 -0.085 0.000 1.127 505 V CB 0.712 32.460 31.823 -0.126 0.000 0.925 505 V HN 0.317 nan 8.190 nan 0.000 0.480 506 E N 4.335 124.486 120.200 -0.082 0.000 2.259 506 E HA 0.423 4.773 4.350 0.000 0.000 0.281 506 E C 0.593 177.140 176.600 -0.089 0.000 1.037 506 E CA 0.310 56.666 56.400 -0.074 0.000 0.854 506 E CB 1.722 31.388 29.700 -0.057 0.000 1.051 506 E HN 0.935 nan 8.360 nan 0.000 0.409 507 G N 2.312 111.060 108.800 -0.087 0.000 2.547 507 G HA2 0.186 4.146 3.960 0.000 0.000 0.291 507 G HA3 0.186 4.146 3.960 0.000 0.000 0.291 507 G C -0.408 174.468 174.900 -0.041 0.000 1.211 507 G CA -0.441 44.614 45.100 -0.075 0.000 0.950 507 G HN 0.311 nan 8.290 nan 0.000 0.504 508 D N -0.189 120.199 120.400 -0.020 0.000 2.217 508 D HA 0.391 5.031 4.640 0.000 0.000 0.243 508 D C 0.670 176.972 176.300 0.003 0.000 1.054 508 D CA -0.115 53.878 54.000 -0.012 0.000 0.838 508 D CB 1.648 42.441 40.800 -0.012 0.000 1.162 508 D HN 0.421 nan 8.370 nan 0.000 0.472 509 S N 1.313 117.012 115.700 -0.000 0.000 2.552 509 S HA 0.262 4.732 4.470 0.000 0.000 0.289 509 S C 0.891 175.499 174.600 0.013 0.000 1.304 509 S CA -0.081 58.124 58.200 0.007 0.000 1.063 509 S CB 0.745 63.946 63.200 0.002 0.000 0.848 509 S HN 0.791 nan 8.310 nan 0.000 0.499 510 A N 1.938 124.771 122.820 0.022 0.000 2.704 510 A HA -0.147 4.173 4.320 0.000 0.000 0.299 510 A C 0.846 178.443 177.584 0.023 0.000 1.507 510 A CA 0.808 52.859 52.037 0.023 0.000 0.776 510 A CB -2.528 16.481 19.000 0.014 0.000 1.027 510 A HN 2.122 nan 8.150 nan 0.000 0.475 511 S N -0.489 115.231 115.700 0.034 0.000 2.596 511 S HA 0.238 4.708 4.470 0.000 0.000 0.298 511 S C 1.513 176.129 174.600 0.027 0.000 1.255 511 S CA 0.056 58.275 58.200 0.032 0.000 1.083 511 S CB -0.418 62.820 63.200 0.063 0.000 0.837 511 S HN 1.449 nan 8.310 nan 0.000 0.499 512 I N 3.729 124.306 120.570 0.011 0.000 2.423 512 I HA -0.124 4.046 4.170 0.000 0.000 0.254 512 I C 2.083 178.207 176.117 0.011 0.000 1.151 512 I CA 1.373 62.676 61.300 0.006 0.000 1.421 512 I CB -0.848 37.147 38.000 -0.008 0.000 1.079 512 I HN 0.544 nan 8.210 nan 0.000 0.431 513 S N 2.027 117.737 115.700 0.018 0.000 2.351 513 S HA -0.159 4.311 4.470 0.000 0.000 0.220 513 S C 1.989 176.597 174.600 0.012 0.000 1.035 513 S CA 2.008 60.220 58.200 0.019 0.000 1.031 513 S CB -0.642 62.577 63.200 0.032 0.000 0.928 513 S HN 0.457 nan 8.310 nan 0.000 0.433 514 I N 2.070 122.647 120.570 0.012 0.000 2.091 514 I HA -0.344 3.826 4.170 0.000 0.000 0.240 514 I C 2.683 178.797 176.117 -0.005 0.000 1.046 514 I CA 1.623 62.912 61.300 -0.018 0.000 1.306 514 I CB -0.519 37.474 38.000 -0.012 0.000 1.018 514 I HN 0.320 nan 8.210 nan 0.000 0.404 515 A N -0.719 122.107 122.820 0.011 0.000 2.019 515 A HA -0.174 4.146 4.320 0.000 0.000 0.219 515 A C 2.332 179.931 177.584 0.025 0.000 1.164 515 A CA 2.278 54.327 52.037 0.020 0.000 0.644 515 A CB -0.896 18.116 19.000 0.020 0.000 0.805 515 A HN 0.454 nan 8.150 nan 0.000 0.449 516 T N -0.083 114.483 114.554 0.020 0.000 2.735 516 T HA 0.085 4.435 4.350 0.000 0.000 0.256 516 T C 2.328 177.047 174.700 0.032 0.000 1.042 516 T CA 1.377 63.495 62.100 0.029 0.000 1.147 516 T CB -0.510 68.374 68.868 0.026 0.000 0.865 516 T HN 0.597 nan 8.240 nan 0.000 0.421 517 A N 1.035 123.867 122.820 0.019 0.000 1.971 517 A HA -0.165 4.155 4.320 0.000 0.000 0.222 517 A C 2.522 180.116 177.584 0.017 0.000 1.182 517 A CA 1.893 53.938 52.037 0.013 0.000 0.649 517 A CB -1.250 17.744 19.000 -0.009 0.000 0.818 517 A HN 0.375 nan 8.150 nan 0.000 0.458 518 V N -0.293 119.631 119.914 0.017 0.000 2.453 518 V HA -0.221 3.899 4.120 0.000 0.000 0.247 518 V C 2.367 178.485 176.094 0.039 0.000 1.048 518 V CA 1.914 64.228 62.300 0.023 0.000 1.049 518 V CB -0.553 31.280 31.823 0.018 0.000 0.672 518 V HN 0.601 nan 8.190 nan 0.000 0.457 519 I N -0.171 120.430 120.570 0.053 0.000 2.315 519 I HA -0.197 3.973 4.170 0.000 0.000 0.248 519 I C 2.626 178.776 176.117 0.056 0.000 1.117 519 I CA 1.643 62.985 61.300 0.069 0.000 1.404 519 I CB -0.410 37.648 38.000 0.097 0.000 1.071 519 I HN 0.285 nan 8.210 nan 0.000 0.419 520 S N 0.558 116.288 115.700 0.050 0.000 2.423 520 S HA -0.116 4.354 4.470 0.000 0.000 0.231 520 S C 2.176 176.798 174.600 0.037 0.000 1.014 520 S CA 1.225 59.453 58.200 0.046 0.000 0.965 520 S CB -0.133 63.095 63.200 0.048 0.000 0.785 520 S HN 0.459 nan 8.310 nan 0.000 0.495 521 A N 0.919 123.758 122.820 0.032 0.000 1.873 521 A HA 0.085 4.405 4.320 0.000 0.000 0.215 521 A C 2.101 179.701 177.584 0.027 0.000 1.186 521 A CA 1.354 53.407 52.037 0.028 0.000 0.616 521 A CB -0.632 18.385 19.000 0.028 0.000 0.823 521 A HN 0.579 nan 8.150 nan 0.000 0.442 522 I N -0.270 120.318 120.570 0.029 0.000 2.339 522 I HA -0.100 4.070 4.170 0.000 0.000 0.245 522 I C 1.448 177.577 176.117 0.020 0.000 1.096 522 I CA 0.902 62.218 61.300 0.026 0.000 1.408 522 I CB -0.040 37.978 38.000 0.030 0.000 1.092 522 I HN 0.287 nan 8.210 nan 0.000 0.423 523 E N 1.210 121.424 120.200 0.023 0.000 2.445 523 E HA 0.101 4.451 4.350 0.000 0.000 0.189 523 E C 0.957 177.566 176.600 0.015 0.000 1.069 523 E CA 0.457 56.865 56.400 0.013 0.000 0.871 523 E CB -0.387 29.316 29.700 0.005 0.000 0.991 523 E HN 0.432 nan 8.360 nan 0.000 0.481 524 G N 2.251 111.063 108.800 0.019 0.000 2.142 524 G HA2 -0.247 3.713 3.960 0.000 0.000 0.255 524 G HA3 -0.247 3.713 3.960 0.000 0.000 0.255 524 G C -0.114 174.800 174.900 0.022 0.000 0.803 524 G CA 0.505 45.617 45.100 0.021 0.000 1.195 524 G HN 0.280 nan 8.290 nan 0.000 0.366 525 I N 2.771 123.361 120.570 0.033 0.000 2.571 525 I HA 0.349 4.519 4.170 0.000 0.000 0.289 525 I C -2.015 174.141 176.117 0.065 0.000 1.115 525 I CA -2.384 58.940 61.300 0.039 0.000 1.045 525 I CB 3.091 41.114 38.000 0.038 0.000 1.238 525 I HN 0.066 nan 8.210 nan 0.000 0.424 526 P HA 0.146 nan 4.420 nan 0.000 0.273 526 P C -0.869 176.538 177.300 0.180 0.000 1.250 526 P CA -0.170 63.006 63.100 0.128 0.000 0.793 526 P CB 1.013 32.812 31.700 0.165 0.000 1.011 527 V N 0.949 120.960 119.914 0.161 0.000 2.459 527 V HA 0.144 4.264 4.120 0.000 0.000 0.295 527 V C 0.502 176.559 176.094 -0.063 0.000 1.029 527 V CA -0.696 61.672 62.300 0.113 0.000 0.874 527 V CB 1.033 32.886 31.823 0.050 0.000 0.985 527 V HN 0.524 nan 8.190 nan 0.000 0.438 528 D N 3.982 124.192 120.400 -0.316 0.000 2.570 528 D HA -0.055 4.585 4.640 0.000 0.000 0.243 528 D C 0.980 177.061 176.300 -0.366 0.000 1.171 528 D CA 0.511 53.994 54.000 -0.862 0.000 0.879 528 D CB 0.973 41.447 40.800 -0.544 0.000 1.143 528 D HN 0.530 nan 8.370 nan 0.000 0.511 529 Q N 2.180 121.799 119.800 -0.301 0.000 2.403 529 Q HA 0.007 4.347 4.340 0.000 0.000 0.203 529 Q C 1.646 177.596 176.000 -0.083 0.000 0.932 529 Q CA 0.073 55.806 55.803 -0.118 0.000 0.945 529 Q CB 0.202 28.906 28.738 -0.056 0.000 1.045 529 Q HN 0.420 nan 8.270 nan 0.000 0.511 530 S N 0.501 116.119 115.700 -0.137 0.000 2.419 530 S HA -0.054 4.416 4.470 0.000 0.000 0.235 530 S C 1.150 175.726 174.600 -0.039 0.000 1.019 530 S CA 0.536 58.693 58.200 -0.071 0.000 0.982 530 S CB -0.060 63.090 63.200 -0.083 0.000 0.789 530 S HN 0.152 nan 8.310 nan 0.000 0.490 531 V N 1.214 121.093 119.914 -0.058 0.000 2.394 531 V HA 0.792 4.912 4.120 0.000 0.000 0.282 531 V C 0.260 176.346 176.094 -0.014 0.000 1.031 531 V CA -0.944 61.339 62.300 -0.029 0.000 0.881 531 V CB 0.814 32.621 31.823 -0.027 0.000 0.982 531 V HN 0.332 nan 8.190 nan 0.000 0.451 532 A N 6.086 128.902 122.820 -0.007 0.000 2.326 532 A HA 1.095 5.415 4.320 0.000 0.000 0.303 532 A C -0.303 177.271 177.584 -0.016 0.000 1.164 532 A CA -0.611 51.420 52.037 -0.008 0.000 0.929 532 A CB 1.690 20.682 19.000 -0.012 0.000 1.363 532 A HN 1.334 nan 8.150 nan 0.000 0.498 533 M N -1.889 117.699 119.600 -0.020 0.000 2.918 533 M HA 0.604 5.084 4.480 0.000 0.000 0.272 533 M C -1.084 175.200 176.300 -0.027 0.000 1.082 533 M CA -0.360 54.925 55.300 -0.026 0.000 0.799 533 M CB 1.347 33.933 32.600 -0.023 0.000 1.659 533 M HN 0.982 nan 8.290 nan 0.000 0.533 534 T N -0.361 114.175 114.554 -0.031 0.000 2.894 534 T HA 0.939 5.289 4.350 0.000 0.000 0.309 534 T C -0.714 173.968 174.700 -0.030 0.000 1.208 534 T CA 0.499 62.582 62.100 -0.030 0.000 1.016 534 T CB 2.023 70.868 68.868 -0.038 0.000 1.192 534 T HN 1.875 nan 8.240 nan 0.000 0.491 535 G N 1.085 109.871 108.800 -0.023 0.000 2.320 535 G HA2 0.476 4.436 3.960 0.000 0.000 0.297 535 G HA3 0.476 4.436 3.960 0.000 0.000 0.297 535 G C -1.602 173.289 174.900 -0.015 0.000 1.344 535 G CA -0.434 44.652 45.100 -0.024 0.000 0.851 535 G HN 0.854 nan 8.290 nan 0.000 0.567 536 S N -0.714 114.977 115.700 -0.015 0.000 2.614 536 S HA 0.571 5.041 4.470 0.000 0.000 0.288 536 S C -1.091 173.504 174.600 -0.010 0.000 1.137 536 S CA -0.472 57.722 58.200 -0.009 0.000 0.992 536 S CB 1.502 64.697 63.200 -0.010 0.000 1.026 536 S HN 1.001 nan 8.310 nan 0.000 0.486 537 L N 4.786 126.007 121.223 -0.004 0.000 2.257 537 L HA 0.617 4.957 4.340 0.000 0.000 0.290 537 L C 0.320 177.191 176.870 0.001 0.000 1.044 537 L CA 0.049 54.886 54.840 -0.005 0.000 0.810 537 L CB 1.028 43.086 42.059 -0.002 0.000 1.193 537 L HN 0.668 nan 8.230 nan 0.000 0.425 538 S N 3.493 119.192 115.700 -0.002 0.000 2.632 538 S HA 0.282 4.752 4.470 0.000 0.000 0.271 538 S C 1.158 175.765 174.600 0.012 0.000 1.260 538 S CA -0.494 57.708 58.200 0.003 0.000 1.010 538 S CB 1.469 64.669 63.200 0.001 0.000 0.965 538 S HN 0.470 nan 8.310 nan 0.000 0.534 539 V N 1.648 121.571 119.914 0.015 0.000 2.867 539 V HA -0.040 4.080 4.120 0.000 0.000 0.260 539 V C 2.013 178.130 176.094 0.037 0.000 1.099 539 V CA 1.993 64.307 62.300 0.024 0.000 1.122 539 V CB -1.024 30.810 31.823 0.019 0.000 0.708 539 V HN 0.925 nan 8.190 nan 0.000 0.490 540 K N -0.678 119.743 120.400 0.034 0.000 2.455 540 K HA 0.388 4.708 4.320 0.000 0.000 0.206 540 K C 1.127 177.766 176.600 0.065 0.000 1.027 540 K CA 0.696 57.014 56.287 0.052 0.000 1.113 540 K CB 0.617 33.137 32.500 0.032 0.000 0.850 540 K HN 0.338 nan 8.250 nan 0.000 0.503 541 G N 0.166 108.988 108.800 0.036 0.000 2.213 541 G HA2 -0.248 3.712 3.960 0.000 0.000 0.226 541 G HA3 -0.248 3.712 3.960 0.000 0.000 0.226 541 G C -0.289 174.586 174.900 -0.042 0.000 0.992 541 G CA -0.112 44.980 45.100 -0.014 0.000 0.632 541 G HN 0.392 nan 8.290 nan 0.000 0.511 542 E N -0.024 120.162 120.200 -0.024 0.000 2.404 542 E HA 0.431 4.781 4.350 0.000 0.000 0.261 542 E C 0.268 176.848 176.600 -0.034 0.000 1.074 542 E CA 0.084 56.466 56.400 -0.030 0.000 0.917 542 E CB 1.370 31.059 29.700 -0.018 0.000 0.965 542 E HN 0.235 nan 8.360 nan 0.000 0.433 543 V N 3.905 123.796 119.914 -0.038 0.000 2.333 543 V HA 0.220 4.340 4.120 0.000 0.000 0.274 543 V C -0.031 176.045 176.094 -0.030 0.000 1.028 543 V CA -0.559 61.719 62.300 -0.036 0.000 0.851 543 V CB 0.048 31.844 31.823 -0.045 0.000 1.000 543 V HN 0.455 nan 8.190 nan 0.000 0.456 544 L N 7.346 128.555 121.223 -0.023 0.000 2.399 544 L HA 0.480 4.820 4.340 0.000 0.000 0.266 544 L C -1.888 174.969 176.870 -0.023 0.000 1.114 544 L CA -1.774 53.054 54.840 -0.020 0.000 0.804 544 L CB 1.147 43.197 42.059 -0.015 0.000 1.146 544 L HN 0.377 nan 8.230 nan 0.000 0.451 545 P HA 0.192 nan 4.420 nan 0.000 0.273 545 P C -1.051 176.235 177.300 -0.024 0.000 1.250 545 P CA -0.176 62.909 63.100 -0.024 0.000 0.793 545 P CB 1.144 32.830 31.700 -0.023 0.000 1.011 546 V N -3.875 116.022 119.914 -0.027 0.000 3.147 546 V HA 0.816 4.936 4.120 0.000 0.000 0.306 546 V C 0.132 176.208 176.094 -0.031 0.000 1.209 546 V CA -0.988 61.295 62.300 -0.028 0.000 1.023 546 V CB 1.242 33.047 31.823 -0.030 0.000 1.059 546 V HN 0.725 nan 8.190 nan 0.000 0.435 547 G N 0.204 108.985 108.800 -0.032 0.000 2.569 547 G HA2 0.536 4.496 3.960 0.000 0.000 0.249 547 G HA3 0.536 4.496 3.960 0.000 0.000 0.249 547 G C 1.099 175.975 174.900 -0.040 0.000 1.216 547 G CA 0.196 45.275 45.100 -0.034 0.000 0.845 547 G HN 2.603 nan 8.290 nan 0.000 0.568 548 G N -0.942 107.833 108.800 -0.042 0.000 2.179 548 G HA2 -0.211 3.749 3.960 0.000 0.000 0.257 548 G HA3 -0.211 3.749 3.960 0.000 0.000 0.257 548 G C 1.282 176.150 174.900 -0.052 0.000 1.010 548 G CA 0.955 46.026 45.100 -0.049 0.000 0.736 548 G HN 1.778 nan 8.290 nan 0.000 0.513 549 V N -0.056 119.830 119.914 -0.047 0.000 2.324 549 V HA -0.224 3.897 4.120 0.000 0.000 0.250 549 V C 2.585 178.647 176.094 -0.053 0.000 1.060 549 V CA 3.577 65.849 62.300 -0.047 0.000 1.042 549 V CB -0.722 31.077 31.823 -0.041 0.000 0.650 549 V HN 0.538 nan 8.190 nan 0.000 0.450 550 T N 1.171 115.690 114.554 -0.059 0.000 2.668 550 T HA -0.172 4.179 4.350 0.000 0.000 0.262 550 T C 1.917 176.563 174.700 -0.089 0.000 1.045 550 T CA 1.863 63.918 62.100 -0.075 0.000 1.152 550 T CB -0.412 68.405 68.868 -0.086 0.000 0.864 550 T HN 0.764 nan 8.240 nan 0.000 0.419 551 Q N 1.869 121.619 119.800 -0.085 0.000 2.135 551 Q HA -0.086 4.254 4.340 0.000 0.000 0.204 551 Q C 2.024 177.980 176.000 -0.072 0.000 0.981 551 Q CA 1.265 57.018 55.803 -0.083 0.000 0.856 551 Q CB -0.602 28.094 28.738 -0.071 0.000 0.902 551 Q HN 0.466 nan 8.270 nan 0.000 0.425 552 K N 0.593 120.952 120.400 -0.069 0.000 2.034 552 K HA -0.141 4.179 4.320 0.000 0.000 0.214 552 K C 2.333 178.901 176.600 -0.053 0.000 1.051 552 K CA 1.740 57.987 56.287 -0.067 0.000 0.931 552 K CB -0.341 32.120 32.500 -0.064 0.000 0.715 552 K HN 0.221 nan 8.250 nan 0.000 0.446 553 I N 1.276 121.819 120.570 -0.045 0.000 2.142 553 I HA -0.272 3.898 4.170 0.000 0.000 0.240 553 I C 2.161 178.286 176.117 0.013 0.000 1.078 553 I CA 1.412 62.701 61.300 -0.019 0.000 1.343 553 I CB -0.378 37.610 38.000 -0.020 0.000 1.046 553 I HN 0.191 nan 8.210 nan 0.000 0.405 554 E N 1.073 121.264 120.200 -0.016 0.000 2.169 554 E HA -0.312 4.038 4.350 0.000 0.000 0.202 554 E C 2.285 178.918 176.600 0.056 0.000 1.016 554 E CA 1.522 57.947 56.400 0.043 0.000 0.817 554 E CB -0.360 29.263 29.700 -0.127 0.000 0.736 554 E HN 0.601 nan 8.360 nan 0.000 0.462 555 A N 1.395 124.209 122.820 -0.010 0.000 1.898 555 A HA -0.028 4.292 4.320 0.000 0.000 0.216 555 A C 2.389 179.947 177.584 -0.043 0.000 1.181 555 A CA 1.447 53.459 52.037 -0.042 0.000 0.620 555 A CB -0.556 18.388 19.000 -0.092 0.000 0.819 555 A HN 0.293 nan 8.150 nan 0.000 0.442 556 A N -0.839 121.967 122.820 -0.023 0.000 2.178 556 A HA 0.099 4.419 4.320 0.000 0.000 0.218 556 A C 1.896 179.500 177.584 0.034 0.000 1.157 556 A CA 1.253 53.289 52.037 -0.002 0.000 0.689 556 A CB -0.438 18.561 19.000 -0.002 0.000 0.787 556 A HN 0.533 nan 8.150 nan 0.000 0.465 557 I N -0.909 119.691 120.570 0.049 0.000 3.025 557 I HA -0.115 4.055 4.170 0.000 0.000 0.236 557 I C 2.015 178.163 176.117 0.051 0.000 1.063 557 I CA 0.507 61.843 61.300 0.060 0.000 1.476 557 I CB -0.534 37.530 38.000 0.106 0.000 1.331 557 I HN 0.363 nan 8.210 nan 0.000 0.457 558 Q N 1.800 121.632 119.800 0.053 0.000 2.615 558 Q HA -0.084 4.256 4.340 0.000 0.000 0.220 558 Q C 1.213 177.270 176.000 0.094 0.000 0.981 558 Q CA 1.093 56.929 55.803 0.056 0.000 0.939 558 Q CB -0.409 28.359 28.738 0.050 0.000 0.982 558 Q HN 0.517 nan 8.270 nan 0.000 0.550 559 A N 0.587 123.472 122.820 0.108 0.000 2.431 559 A HA 0.476 4.796 4.320 0.000 0.000 0.239 559 A C 1.305 179.060 177.584 0.286 0.000 1.230 559 A CA 0.231 52.423 52.037 0.258 0.000 0.928 559 A CB 0.106 19.143 19.000 0.061 0.000 1.006 559 A HN 0.449 nan 8.150 nan 0.000 0.520 560 G N 0.332 109.219 108.800 0.146 0.000 2.323 560 G HA2 -0.222 3.738 3.960 0.000 0.000 0.292 560 G HA3 -0.222 3.738 3.960 0.000 0.000 0.292 560 G C 0.055 175.002 174.900 0.078 0.000 1.040 560 G CA 0.693 45.847 45.100 0.091 0.000 0.942 560 G HN 0.476 nan 8.290 nan 0.000 0.506 561 L N -1.695 119.574 121.223 0.077 0.000 2.431 561 L HA 0.521 4.861 4.340 0.000 0.000 0.260 561 L C 1.542 178.431 176.870 0.030 0.000 1.098 561 L CA -1.040 53.834 54.840 0.057 0.000 0.800 561 L CB 0.790 42.884 42.059 0.060 0.000 1.210 561 L HN -0.079 nan 8.230 nan 0.000 0.465 562 K N 0.403 120.813 120.400 0.016 0.000 2.166 562 K HA 0.110 4.430 4.320 0.000 0.000 0.201 562 K C -0.363 176.245 176.600 0.013 0.000 1.052 562 K CA 1.177 57.471 56.287 0.012 0.000 0.969 562 K CB 0.180 32.682 32.500 0.004 0.000 0.761 562 K HN 0.391 nan 8.250 nan 0.000 0.459 563 K N -0.618 119.787 120.400 0.008 0.000 2.588 563 K HA 0.278 4.598 4.320 0.000 0.000 0.250 563 K C -1.673 174.927 176.600 -0.001 0.000 0.972 563 K CA -0.417 55.876 56.287 0.009 0.000 0.821 563 K CB 3.059 35.572 32.500 0.022 0.000 1.249 563 K HN -0.177 nan 8.250 nan 0.000 0.442 564 V N 5.284 125.195 119.914 -0.006 0.000 2.461 564 V HA 0.434 4.554 4.120 0.000 0.000 0.275 564 V C -0.276 175.798 176.094 -0.033 0.000 1.047 564 V CA -0.442 61.847 62.300 -0.018 0.000 0.955 564 V CB 0.356 32.168 31.823 -0.018 0.000 0.988 564 V HN 0.652 nan 8.190 nan 0.000 0.471 565 I N 7.206 127.751 120.570 -0.043 0.000 2.612 565 I HA 0.468 4.638 4.170 0.000 0.000 0.295 565 I C -0.016 176.065 176.117 -0.061 0.000 1.011 565 I CA -0.247 61.010 61.300 -0.071 0.000 1.326 565 I CB 1.415 39.364 38.000 -0.085 0.000 1.427 565 I HN 0.505 nan 8.210 nan 0.000 0.537 566 I N 5.214 125.742 120.570 -0.071 0.000 2.775 566 I HA 0.280 4.450 4.170 0.000 0.000 0.295 566 I C -2.646 173.435 176.117 -0.060 0.000 1.287 566 I CA -1.924 59.342 61.300 -0.057 0.000 1.029 566 I CB 3.217 41.187 38.000 -0.050 0.000 1.282 566 I HN 0.218 nan 8.210 nan 0.000 0.426 567 P HA 0.104 nan 4.420 nan 0.000 0.271 567 P C 0.315 177.588 177.300 -0.045 0.000 1.216 567 P CA -0.144 62.928 63.100 -0.047 0.000 0.771 567 P CB 0.767 32.445 31.700 -0.037 0.000 0.864 568 K N 3.255 123.627 120.400 -0.046 0.000 2.008 568 K HA -0.324 3.996 4.320 0.000 0.000 0.231 568 K C 0.703 177.286 176.600 -0.029 0.000 1.031 568 K CA 2.444 58.709 56.287 -0.037 0.000 0.995 568 K CB -0.625 31.855 32.500 -0.034 0.000 0.747 568 K HN 0.472 nan 8.250 nan 0.000 0.447 569 D N 0.038 120.422 120.400 -0.026 0.000 2.411 569 D HA -0.106 4.534 4.640 0.000 0.000 0.226 569 D C 0.694 176.980 176.300 -0.023 0.000 0.988 569 D CA 0.901 54.887 54.000 -0.022 0.000 0.938 569 D CB -0.464 40.324 40.800 -0.019 0.000 0.883 569 D HN 0.420 nan 8.370 nan 0.000 0.525 570 N N -0.221 118.463 118.700 -0.027 0.000 2.236 570 N HA 0.052 4.792 4.740 0.000 0.000 0.196 570 N C 1.717 177.211 175.510 -0.027 0.000 1.114 570 N CA -0.330 52.703 53.050 -0.028 0.000 0.859 570 N CB 0.596 39.064 38.487 -0.032 0.000 0.982 570 N HN 0.023 nan 8.380 nan 0.000 0.493 571 I N 1.349 121.904 120.570 -0.025 0.000 2.113 571 I HA -0.284 3.886 4.170 0.000 0.000 0.242 571 I C 1.158 177.262 176.117 -0.021 0.000 1.064 571 I CA 1.702 62.988 61.300 -0.023 0.000 1.320 571 I CB -1.285 36.703 38.000 -0.019 0.000 1.028 571 I HN 0.300 nan 8.210 nan 0.000 0.406 572 D N -0.242 120.146 120.400 -0.020 0.000 2.324 572 D HA -0.076 4.564 4.640 0.000 0.000 0.235 572 D C 0.873 177.160 176.300 -0.021 0.000 1.095 572 D CA 0.263 54.252 54.000 -0.018 0.000 0.871 572 D CB -0.283 40.507 40.800 -0.015 0.000 0.906 572 D HN 0.312 nan 8.370 nan 0.000 0.522 573 D N -0.051 120.334 120.400 -0.025 0.000 2.407 573 D HA 0.059 4.699 4.640 0.000 0.000 0.208 573 D C 0.137 176.417 176.300 -0.034 0.000 1.083 573 D CA -0.021 53.962 54.000 -0.029 0.000 0.844 573 D CB 0.982 41.765 40.800 -0.030 0.000 0.967 573 D HN 0.128 nan 8.370 nan 0.000 0.506 574 V N 1.496 121.392 119.914 -0.031 0.000 2.583 574 V HA 0.289 4.409 4.120 0.000 0.000 0.287 574 V C 0.530 176.607 176.094 -0.028 0.000 1.051 574 V CA 0.017 62.298 62.300 -0.032 0.000 1.010 574 V CB 1.470 33.278 31.823 -0.024 0.000 0.988 574 V HN 0.047 nan 8.190 nan 0.000 0.478 575 L N 5.762 126.965 121.223 -0.034 0.000 2.318 575 L HA 0.296 4.636 4.340 0.000 0.000 0.263 575 L C -0.729 176.116 176.870 -0.041 0.000 1.461 575 L CA 0.011 54.833 54.840 -0.030 0.000 0.749 575 L CB 0.453 42.494 42.059 -0.030 0.000 0.917 575 L HN 0.460 nan 8.230 nan 0.000 0.531 576 L N 1.284 122.488 121.223 -0.032 0.000 2.371 576 L HA 0.292 4.632 4.340 0.000 0.000 0.272 576 L C 0.466 177.338 176.870 0.004 0.000 1.124 576 L CA -0.218 54.602 54.840 -0.034 0.000 0.816 576 L CB 1.044 43.100 42.059 -0.005 0.000 1.129 576 L HN 0.407 nan 8.230 nan 0.000 0.448 577 D N 1.978 122.390 120.400 0.020 0.000 2.425 577 D HA 0.140 4.780 4.640 0.000 0.000 0.274 577 D C 0.876 177.225 176.300 0.082 0.000 1.242 577 D CA 0.035 54.067 54.000 0.052 0.000 1.060 577 D CB 0.533 41.371 40.800 0.064 0.000 1.112 577 D HN 0.467 nan 8.370 nan 0.000 0.561 578 A N -0.986 121.874 122.820 0.067 0.000 2.015 578 A HA -0.100 4.220 4.320 0.000 0.000 0.219 578 A C 1.136 178.750 177.584 0.049 0.000 1.163 578 A CA 0.903 52.970 52.037 0.050 0.000 0.646 578 A CB -0.521 18.498 19.000 0.031 0.000 0.806 578 A HN 0.493 nan 8.150 nan 0.000 0.448 579 E N -0.489 119.760 120.200 0.081 0.000 2.338 579 E HA 0.248 4.598 4.350 0.000 0.000 0.231 579 E C -0.559 175.924 176.600 -0.195 0.000 1.231 579 E CA 0.139 56.523 56.400 -0.025 0.000 1.490 579 E CB -0.310 29.372 29.700 -0.030 0.000 1.360 579 E HN 0.815 nan 8.360 nan 0.000 0.435 580 H N -1.232 117.838 119.070 -0.000 0.000 2.984 580 H HA 0.058 4.614 4.556 0.000 0.000 0.206 580 H C -0.228 175.099 175.328 -0.001 0.000 1.063 580 H CA -0.274 55.773 56.048 -0.001 0.000 0.955 580 H CB 0.440 30.200 29.762 -0.004 0.000 1.068 580 H HN -0.081 nan 8.280 nan 0.000 0.673 581 E N 1.427 121.686 120.200 0.099 0.000 2.003 581 E HA 0.372 4.722 4.350 0.000 0.000 0.279 581 E C 0.869 177.488 176.600 0.032 0.000 1.132 581 E CA 0.721 57.155 56.400 0.056 0.000 0.888 581 E CB 0.541 30.266 29.700 0.042 0.000 1.056 581 E HN 0.719 nan 8.360 nan 0.000 0.399 582 G N 3.829 112.646 108.800 0.029 0.000 2.130 582 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 582 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 582 G C 0.802 175.711 174.900 0.016 0.000 0.999 582 G CA -0.022 45.089 45.100 0.019 0.000 0.686 582 G HN 0.343 nan 8.290 nan 0.000 0.515 583 K N -0.147 120.266 120.400 0.021 0.000 2.374 583 K HA 0.655 4.975 4.320 0.000 0.000 0.196 583 K C 0.608 177.219 176.600 0.018 0.000 1.023 583 K CA 0.134 56.429 56.287 0.013 0.000 1.103 583 K CB 0.583 33.086 32.500 0.005 0.000 0.848 583 K HN 0.742 nan 8.250 nan 0.000 0.528 584 I N -0.875 119.709 120.570 0.022 0.000 2.624 584 I HA 0.024 4.194 4.170 0.000 0.000 0.296 584 I C -1.797 174.332 176.117 0.020 0.000 1.792 584 I CA -0.452 60.862 61.300 0.023 0.000 0.970 584 I CB 1.671 39.688 38.000 0.028 0.000 1.502 584 I HN -0.106 nan 8.210 nan 0.000 0.549 585 E N 5.640 125.852 120.200 0.019 0.000 2.115 585 E HA 0.438 4.788 4.350 0.000 0.000 0.282 585 E C -1.348 175.257 176.600 0.009 0.000 0.987 585 E CA -0.525 55.887 56.400 0.019 0.000 0.797 585 E CB 1.624 31.341 29.700 0.029 0.000 1.086 585 E HN 0.379 nan 8.360 nan 0.000 0.397 586 V N 6.209 126.124 119.914 0.003 0.000 2.432 586 V HA 0.255 4.375 4.120 0.000 0.000 0.275 586 V C 0.345 176.421 176.094 -0.031 0.000 1.043 586 V CA -0.561 61.731 62.300 -0.014 0.000 0.925 586 V CB 1.125 32.940 31.823 -0.013 0.000 0.985 586 V HN 0.549 nan 8.190 nan 0.000 0.466 587 I N 7.066 127.597 120.570 -0.065 0.000 2.330 587 I HA 0.327 4.497 4.170 0.000 0.000 0.286 587 I C -2.334 173.704 176.117 -0.131 0.000 1.025 587 I CA -2.170 59.054 61.300 -0.126 0.000 1.197 587 I CB 1.701 39.546 38.000 -0.258 0.000 1.358 587 I HN 0.377 nan 8.210 nan 0.000 0.467 588 P HA 0.076 nan 4.420 nan 0.000 0.269 588 P C -0.322 176.917 177.300 -0.102 0.000 1.263 588 P CA 0.169 63.222 63.100 -0.079 0.000 0.813 588 P CB 0.647 32.318 31.700 -0.049 0.000 0.868 589 V N 1.235 121.087 119.914 -0.103 0.000 2.555 589 V HA 0.591 4.711 4.120 0.000 0.000 0.302 589 V C 1.079 177.133 176.094 -0.066 0.000 1.038 589 V CA -0.274 61.966 62.300 -0.099 0.000 0.887 589 V CB 1.738 33.483 31.823 -0.130 0.000 0.991 589 V HN 0.445 nan 8.190 nan 0.000 0.434 590 S N 3.682 119.350 115.700 -0.055 0.000 2.514 590 S HA 0.389 4.859 4.470 0.000 0.000 0.223 590 S C 0.801 175.370 174.600 -0.052 0.000 1.046 590 S CA -0.331 57.842 58.200 -0.044 0.000 0.914 590 S CB 0.153 63.333 63.200 -0.033 0.000 0.807 590 S HN 0.803 nan 8.310 nan 0.000 0.497 591 R N 0.023 120.484 120.500 -0.064 0.000 2.740 591 R HA 0.457 4.797 4.340 0.000 0.000 0.282 591 R C 0.594 176.829 176.300 -0.109 0.000 0.969 591 R CA -0.556 55.490 56.100 -0.090 0.000 0.918 591 R CB 1.412 31.648 30.300 -0.107 0.000 1.175 591 R HN 0.198 nan 8.270 nan 0.000 0.464 592 I N 3.175 123.662 120.570 -0.139 0.000 2.087 592 I HA -0.409 3.761 4.170 0.000 0.000 0.240 592 I C 2.035 178.062 176.117 -0.151 0.000 1.054 592 I CA 2.045 63.259 61.300 -0.143 0.000 1.311 592 I CB -0.375 37.527 38.000 -0.164 0.000 1.024 592 I HN 0.750 nan 8.210 nan 0.000 0.402 593 N N 0.258 118.801 118.700 -0.261 0.000 2.272 593 N HA -0.268 4.472 4.740 0.000 0.000 0.185 593 N C 1.592 177.072 175.510 -0.049 0.000 1.014 593 N CA 1.763 54.690 53.050 -0.206 0.000 0.870 593 N CB -0.729 37.543 38.487 -0.357 0.000 0.975 593 N HN 0.601 nan 8.380 nan 0.000 0.433 594 E N 0.580 120.758 120.200 -0.037 0.000 2.110 594 E HA -0.093 4.257 4.350 0.000 0.000 0.193 594 E C 2.118 178.777 176.600 0.098 0.000 0.988 594 E CA 0.987 57.424 56.400 0.061 0.000 0.804 594 E CB 0.059 29.760 29.700 0.001 0.000 0.745 594 E HN 0.155 nan 8.360 nan 0.000 0.458 595 V N 1.135 121.053 119.914 0.007 0.000 2.261 595 V HA -0.271 3.850 4.120 0.000 0.000 0.246 595 V C 2.219 178.362 176.094 0.081 0.000 1.047 595 V CA 1.647 63.956 62.300 0.015 0.000 1.015 595 V CB -0.376 31.436 31.823 -0.019 0.000 0.642 595 V HN 0.251 nan 8.190 nan 0.000 0.446 596 L N -0.880 120.383 121.223 0.067 0.000 2.005 596 L HA -0.125 4.215 4.340 0.000 0.000 0.207 596 L C 2.679 179.615 176.870 0.110 0.000 1.072 596 L CA 1.326 56.222 54.840 0.093 0.000 0.744 596 L CB -0.864 41.258 42.059 0.105 0.000 0.895 596 L HN 0.246 nan 8.230 nan 0.000 0.433 597 E N 0.421 120.684 120.200 0.105 0.000 2.172 597 E HA -0.282 4.068 4.350 0.000 0.000 0.213 597 E C 1.606 178.222 176.600 0.027 0.000 1.051 597 E CA 1.833 58.273 56.400 0.066 0.000 0.860 597 E CB -0.318 29.414 29.700 0.054 0.000 0.755 597 E HN 0.586 nan 8.360 nan 0.000 0.462 598 H N -1.862 117.228 119.070 0.033 0.000 2.537 598 H HA 0.128 4.684 4.556 0.000 0.000 0.295 598 H C 1.035 176.391 175.328 0.046 0.000 1.054 598 H CA 0.490 56.560 56.048 0.037 0.000 1.156 598 H CB 0.289 30.062 29.762 0.017 0.000 1.468 598 H HN 0.067 nan 8.280 nan 0.000 0.551 599 V N -5.095 114.911 119.914 0.154 0.000 3.218 599 V HA 0.039 4.159 4.120 0.000 0.000 0.212 599 V C 0.546 176.738 176.094 0.163 0.000 1.596 599 V CA -0.531 61.843 62.300 0.123 0.000 1.113 599 V CB 0.312 32.183 31.823 0.080 0.000 1.081 599 V HN -0.000 nan 8.190 nan 0.000 0.483 600 L N 3.342 124.651 121.223 0.143 0.000 2.700 600 L HA 0.033 4.373 4.340 0.000 0.000 0.276 600 L C 1.103 178.080 176.870 0.180 0.000 1.200 600 L CA 1.162 56.089 54.840 0.145 0.000 0.951 600 L CB 0.165 42.287 42.059 0.105 0.000 1.226 600 L HN 0.625 nan 8.230 nan 0.000 0.489 601 E N 3.332 123.666 120.200 0.224 0.000 2.665 601 E HA -0.055 4.295 4.350 0.000 0.000 0.269 601 E C -0.488 176.093 176.600 -0.031 0.000 1.432 601 E CA -0.163 56.276 56.400 0.065 0.000 1.176 601 E CB 0.622 30.248 29.700 -0.123 0.000 0.966 601 E HN 0.511 nan 8.360 nan 0.000 0.581 602 D N -1.434 118.883 120.400 -0.138 0.000 2.340 602 D HA 0.587 5.227 4.640 0.000 0.000 0.243 602 D C 0.064 176.317 176.300 -0.078 0.000 0.988 602 D CA 0.362 54.311 54.000 -0.084 0.000 0.959 602 D CB 1.565 42.318 40.800 -0.080 0.000 1.226 602 D HN 0.682 nan 8.370 nan 0.000 0.509 603 G N 0.503 109.273 108.800 -0.050 0.000 2.316 603 G HA2 -0.163 3.797 3.960 0.000 0.000 0.349 603 G HA3 -0.163 3.797 3.960 0.000 0.000 0.349 603 G C 0.560 175.443 174.900 -0.028 0.000 1.274 603 G CA -0.553 44.523 45.100 -0.041 0.000 1.018 603 G HN 0.298 nan 8.290 nan 0.000 0.486 604 K N 0.422 120.807 120.400 -0.026 0.000 2.103 604 K HA -0.112 4.208 4.320 0.000 0.000 0.207 604 K C 2.565 179.152 176.600 -0.022 0.000 1.048 604 K CA 2.043 58.317 56.287 -0.022 0.000 0.930 604 K CB -0.302 32.186 32.500 -0.021 0.000 0.716 604 K HN 0.654 nan 8.250 nan 0.000 0.444 605 K N 0.592 120.980 120.400 -0.021 0.000 2.076 605 K HA -0.075 4.245 4.320 0.000 0.000 0.204 605 K C 2.216 178.804 176.600 -0.020 0.000 1.051 605 K CA 0.754 57.029 56.287 -0.020 0.000 0.949 605 K CB -0.158 32.333 32.500 -0.016 0.000 0.726 605 K HN -0.023 nan 8.250 nan 0.000 0.443 606 K N 1.812 122.207 120.400 -0.009 0.000 2.009 606 K HA -0.178 4.142 4.320 0.000 0.000 0.210 606 K C 1.760 178.359 176.600 -0.001 0.000 1.049 606 K CA 2.064 58.354 56.287 0.005 0.000 0.929 606 K CB -0.158 32.348 32.500 0.011 0.000 0.714 606 K HN 0.124 nan 8.250 nan 0.000 0.440 607 N N 0.186 118.882 118.700 -0.008 0.000 2.061 607 N HA -0.224 4.516 4.740 0.000 0.000 0.193 607 N C 1.862 177.360 175.510 -0.021 0.000 1.030 607 N CA 1.857 54.902 53.050 -0.009 0.000 0.856 607 N CB -0.171 38.308 38.487 -0.012 0.000 1.023 607 N HN 0.184 nan 8.380 nan 0.000 0.424 608 R N 0.622 121.102 120.500 -0.033 0.000 2.073 608 R HA -0.065 4.275 4.340 0.000 0.000 0.234 608 R C 2.067 178.312 176.300 -0.092 0.000 1.134 608 R CA 0.950 57.020 56.100 -0.051 0.000 0.952 608 R CB -0.589 29.683 30.300 -0.048 0.000 0.850 608 R HN 0.266 nan 8.270 nan 0.000 0.433 609 L N 0.008 121.169 121.223 -0.104 0.000 1.989 609 L HA -0.200 4.140 4.340 0.000 0.000 0.211 609 L C 1.871 178.599 176.870 -0.237 0.000 1.071 609 L CA 1.815 56.533 54.840 -0.203 0.000 0.749 609 L CB -0.418 41.567 42.059 -0.123 0.000 0.890 609 L HN 0.245 nan 8.230 nan 0.000 0.431 610 M N 0.207 119.780 119.600 -0.044 0.000 2.255 610 M HA -0.259 4.221 4.480 0.000 0.000 0.260 610 M C 2.592 178.915 176.300 0.039 0.000 1.069 610 M CA 2.322 57.662 55.300 0.068 0.000 1.089 610 M CB -2.217 30.432 32.600 0.081 0.000 1.269 610 M HN 0.626 nan 8.290 nan 0.000 0.434 611 S N 0.436 116.138 115.700 0.003 0.000 2.434 611 S HA -0.199 4.271 4.470 0.000 0.000 0.243 611 S C 1.564 176.165 174.600 0.002 0.000 1.045 611 S CA 1.360 59.566 58.200 0.010 0.000 1.019 611 S CB -0.783 62.416 63.200 -0.002 0.000 0.811 611 S HN 0.432 nan 8.310 nan 0.000 0.485 612 K N 0.020 120.353 120.400 -0.111 0.000 2.519 612 K HA 0.092 4.412 4.320 0.000 0.000 0.196 612 K C 0.758 177.377 176.600 0.032 0.000 1.041 612 K CA 0.577 56.780 56.287 -0.139 0.000 0.954 612 K CB -0.322 31.980 32.500 -0.330 0.000 0.774 612 K HN 0.460 nan 8.250 nan 0.000 0.480 613 F N 1.140 121.113 119.950 0.039 0.000 2.435 613 F HA 0.121 4.648 4.527 0.000 0.000 0.227 613 F C 0.458 176.259 175.800 0.002 0.000 1.040 613 F CA -0.136 57.816 58.000 -0.080 0.000 1.025 613 F CB -0.471 38.378 39.000 -0.253 0.000 1.256 613 F HN -0.123 nan 8.300 nan 0.000 0.664 614 K N 0.000 120.491 120.400 0.151 0.000 2.780 614 K HA 0.000 4.320 4.320 0.000 0.000 0.191 614 K CA 0.000 56.347 56.287 0.101 0.000 0.838 614 K CB 0.000 32.562 32.500 0.104 0.000 1.064 614 K HN 0.000 nan 8.250 nan 0.000 0.543