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 1z0v_1_D 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 0.000 176.398 176.600 -0.336 0.000 0.988 417 K CA 0.000 56.051 56.287 -0.393 0.000 0.838 417 K CB 0.000 32.039 32.500 -0.769 0.000 1.064 418 L N 0.372 121.392 121.223 -0.339 0.000 2.492 418 L HA 0.343 4.684 4.340 0.001 0.000 0.223 418 L C -0.075 176.836 176.870 0.069 0.000 1.132 418 L CA 1.078 55.887 54.840 -0.051 0.000 0.850 418 L CB -0.916 41.223 42.059 0.135 0.000 0.966 418 L HN 0.583 nan 8.230 nan 0.000 0.454 419 F N -2.915 117.061 119.950 0.044 0.000 2.579 419 F HA 0.694 5.222 4.527 0.001 0.000 0.324 419 F C -0.020 175.785 175.800 0.009 0.000 1.058 419 F CA -1.969 56.048 58.000 0.027 0.000 0.944 419 F CB 0.408 39.423 39.000 0.024 0.000 1.245 419 F HN -0.369 nan 8.300 nan 0.000 0.477 420 I N 0.763 121.459 120.570 0.211 0.000 2.834 420 I HA 0.360 4.531 4.170 0.001 0.000 0.305 420 I C 1.162 177.397 176.117 0.196 0.000 1.008 420 I CA 0.061 61.436 61.300 0.126 0.000 1.273 420 I CB 1.903 39.941 38.000 0.064 0.000 1.432 420 I HN 0.941 nan 8.210 nan 0.000 0.557 421 T N -1.641 112.987 114.554 0.123 0.000 2.954 421 T HA 0.304 4.655 4.350 0.001 0.000 0.252 421 T C 0.359 175.067 174.700 0.015 0.000 0.983 421 T CA -0.232 61.926 62.100 0.096 0.000 0.941 421 T CB 0.098 69.050 68.868 0.140 0.000 1.141 421 T HN 0.520 nan 8.240 nan 0.000 0.500 422 E N 0.142 120.345 120.200 0.005 0.000 2.312 422 E HA 0.558 4.909 4.350 0.001 0.000 0.267 422 E C -0.456 176.127 176.600 -0.030 0.000 0.894 422 E CA -0.364 56.021 56.400 -0.025 0.000 0.773 422 E CB 1.748 31.448 29.700 -0.001 0.000 1.241 422 E HN 0.594 nan 8.360 nan 0.000 0.432 423 G N 1.196 109.963 108.800 -0.055 0.000 2.587 423 G HA2 -0.151 3.809 3.960 0.001 0.000 0.686 423 G HA3 -0.151 3.809 3.960 0.001 0.000 0.686 423 G C -1.718 173.141 174.900 -0.068 0.000 1.236 423 G CA -0.833 44.273 45.100 0.010 0.000 0.820 423 G HN 0.395 nan 8.290 nan 0.000 0.645 424 Y N 0.534 120.840 120.300 0.009 0.000 2.377 424 Y HA 0.682 5.232 4.550 0.001 0.000 0.339 424 Y C 0.634 176.538 175.900 0.006 0.000 1.011 424 Y CA -0.782 57.322 58.100 0.006 0.000 1.093 424 Y CB 1.997 40.458 38.460 0.002 0.000 1.201 424 Y HN 0.469 nan 8.280 nan 0.000 0.455 425 E N 1.914 122.198 120.200 0.140 0.000 2.317 425 E HA 0.338 4.688 4.350 0.001 0.000 0.270 425 E C -1.206 175.439 176.600 0.075 0.000 0.885 425 E CA -0.967 55.484 56.400 0.085 0.000 0.760 425 E CB 3.035 32.765 29.700 0.050 0.000 1.227 425 E HN 0.347 nan 8.360 nan 0.000 0.434 426 V N 0.983 120.930 119.914 0.055 0.000 2.529 426 V HA 0.241 4.362 4.120 0.001 0.000 0.292 426 V C 1.344 177.455 176.094 0.029 0.000 1.028 426 V CA 0.959 63.284 62.300 0.042 0.000 1.074 426 V CB 0.184 32.025 31.823 0.030 0.000 0.958 426 V HN 1.013 nan 8.190 nan 0.000 0.481 427 G N 3.566 112.381 108.800 0.025 0.000 2.221 427 G HA2 -0.267 3.693 3.960 0.001 0.000 0.265 427 G HA3 -0.267 3.693 3.960 0.001 0.000 0.265 427 G C 0.021 174.919 174.900 -0.004 0.000 1.041 427 G CA 0.519 45.625 45.100 0.010 0.000 0.807 427 G HN 0.909 nan 8.290 nan 0.000 0.502 428 R N -0.791 119.708 120.500 -0.000 0.000 2.538 428 R HA 0.706 5.046 4.340 0.001 0.000 0.292 428 R C -1.004 175.288 176.300 -0.013 0.000 1.008 428 R CA -0.536 55.560 56.100 -0.008 0.000 0.896 428 R CB 2.024 32.329 30.300 0.010 0.000 1.187 428 R HN 0.352 nan 8.270 nan 0.000 0.440 429 V N 4.217 124.114 119.914 -0.028 0.000 2.760 429 V HA 0.425 4.545 4.120 0.001 0.000 0.309 429 V C -0.870 175.200 176.094 -0.040 0.000 1.077 429 V CA -1.103 61.176 62.300 -0.035 0.000 0.910 429 V CB 2.440 34.239 31.823 -0.039 0.000 1.008 429 V HN 0.736 nan 8.190 nan 0.000 0.424 430 N N 3.229 121.897 118.700 -0.052 0.000 2.439 430 N HA 0.364 5.105 4.740 0.001 0.000 0.243 430 N C 0.293 175.753 175.510 -0.084 0.000 1.088 430 N CA 0.219 53.226 53.050 -0.070 0.000 0.940 430 N CB 1.881 40.297 38.487 -0.118 0.000 1.180 430 N HN 0.930 nan 8.380 nan 0.000 0.505 431 G N 1.075 109.833 108.800 -0.069 0.000 2.557 431 G HA2 0.653 4.613 3.960 0.001 0.000 0.292 431 G HA3 0.653 4.613 3.960 0.001 0.000 0.292 431 G C -0.383 174.460 174.900 -0.095 0.000 1.237 431 G CA -0.476 44.583 45.100 -0.067 0.000 0.978 431 G HN 0.438 nan 8.290 nan 0.000 0.498 432 L N -0.405 120.769 121.223 -0.082 0.000 2.386 432 L HA 0.781 5.121 4.340 0.001 0.000 0.271 432 L C 0.193 177.018 176.870 -0.075 0.000 0.993 432 L CA -0.870 53.916 54.840 -0.090 0.000 0.819 432 L CB 1.971 43.979 42.059 -0.086 0.000 1.294 432 L HN 0.721 nan 8.230 nan 0.000 0.414 433 A N 1.649 124.420 122.820 -0.081 0.000 2.552 433 A HA 0.911 5.232 4.320 0.001 0.000 0.288 433 A C -1.053 176.502 177.584 -0.047 0.000 1.193 433 A CA -0.613 51.383 52.037 -0.070 0.000 0.713 433 A CB 2.123 21.063 19.000 -0.101 0.000 1.305 433 A HN 0.569 nan 8.150 nan 0.000 0.424 434 V N -0.551 119.342 119.914 -0.036 0.000 2.448 434 V HA 0.771 4.891 4.120 0.001 0.000 0.295 434 V C -0.555 175.535 176.094 -0.007 0.000 1.025 434 V CA -0.639 61.649 62.300 -0.020 0.000 0.859 434 V CB 0.457 32.269 31.823 -0.019 0.000 0.988 434 V HN 0.913 nan 8.190 nan 0.000 0.431 435 I N 3.287 123.861 120.570 0.007 0.000 2.437 435 I HA 1.000 5.171 4.170 0.001 0.000 0.298 435 I C 0.996 177.120 176.117 0.012 0.000 0.984 435 I CA 0.484 61.797 61.300 0.021 0.000 1.214 435 I CB 0.777 38.802 38.000 0.042 0.000 1.365 435 I HN 1.321 nan 8.210 nan 0.000 0.469 436 G N 4.521 113.327 108.800 0.010 0.000 2.591 436 G HA2 -0.247 3.714 3.960 0.001 0.000 0.278 436 G HA3 -0.247 3.714 3.960 0.001 0.000 0.278 436 G C 0.242 175.142 174.900 0.000 0.000 1.293 436 G CA 0.475 45.578 45.100 0.005 0.000 0.930 436 G HN 0.874 nan 8.290 nan 0.000 0.562 437 E N 0.359 120.558 120.200 -0.001 0.000 2.496 437 E HA 0.247 4.598 4.350 0.001 0.000 0.200 437 E C 1.720 178.318 176.600 -0.003 0.000 1.016 437 E CA 0.609 57.007 56.400 -0.003 0.000 0.962 437 E CB 0.464 30.162 29.700 -0.004 0.000 1.071 437 E HN 0.544 nan 8.360 nan 0.000 0.457 438 S N 0.608 116.307 115.700 -0.002 0.000 2.612 438 S HA 0.333 4.803 4.470 0.001 0.000 0.193 438 S C 1.199 175.796 174.600 -0.005 0.000 0.898 438 S CA 0.051 58.250 58.200 -0.002 0.000 0.872 438 S CB -0.159 63.041 63.200 0.000 0.000 0.843 438 S HN 0.184 nan 8.310 nan 0.000 0.611 439 A N 1.498 124.317 122.820 -0.002 0.000 2.287 439 A HA 0.736 5.056 4.320 0.001 0.000 0.273 439 A C 0.591 178.171 177.584 -0.006 0.000 1.091 439 A CA -0.115 51.919 52.037 -0.004 0.000 0.817 439 A CB -0.078 18.924 19.000 0.003 0.000 1.069 439 A HN 0.797 nan 8.150 nan 0.000 0.492 440 G N -1.110 107.680 108.800 -0.015 0.000 2.705 440 G HA2 0.727 4.687 3.960 0.001 0.000 0.299 440 G HA3 0.727 4.687 3.960 0.001 0.000 0.299 440 G C -0.479 174.413 174.900 -0.014 0.000 1.315 440 G CA -0.258 44.830 45.100 -0.021 0.000 1.045 440 G HN 1.473 nan 8.290 nan 0.000 0.517 441 I N -3.303 117.249 120.570 -0.029 0.000 2.882 441 I HA 0.426 4.596 4.170 0.001 0.000 0.298 441 I C -0.838 175.230 176.117 -0.082 0.000 1.462 441 I CA -1.348 59.939 61.300 -0.022 0.000 1.000 441 I CB 1.785 39.818 38.000 0.055 0.000 1.340 441 I HN 0.326 nan 8.210 nan 0.000 0.462 442 V N 3.814 123.648 119.914 -0.133 0.000 2.572 442 V HA 0.194 4.315 4.120 0.001 0.000 0.291 442 V C -0.099 175.946 176.094 -0.081 0.000 1.039 442 V CA -0.204 61.974 62.300 -0.203 0.000 1.055 442 V CB 0.939 32.451 31.823 -0.518 0.000 0.969 442 V HN 0.519 nan 8.190 nan 0.000 0.482 443 L N 9.080 130.229 121.223 -0.124 0.000 2.356 443 L HA 0.605 4.946 4.340 0.001 0.000 0.264 443 L C -2.570 174.269 176.870 -0.051 0.000 1.029 443 L CA -2.558 52.156 54.840 -0.211 0.000 0.897 443 L CB 1.166 43.120 42.059 -0.176 0.000 1.256 443 L HN 0.404 nan 8.230 nan 0.000 0.444 444 P HA 0.384 nan 4.420 nan 0.000 0.280 444 P C -0.765 176.544 177.300 0.015 0.000 1.244 444 P CA -0.051 63.094 63.100 0.074 0.000 0.784 444 P CB 1.069 32.884 31.700 0.193 0.000 0.913 445 I N 3.417 123.944 120.570 -0.072 0.000 2.562 445 I HA 0.488 4.659 4.170 0.001 0.000 0.301 445 I C 0.117 176.159 176.117 -0.125 0.000 1.003 445 I CA -0.688 60.487 61.300 -0.208 0.000 1.127 445 I CB 1.778 39.630 38.000 -0.247 0.000 1.304 445 I HN 0.259 nan 8.210 nan 0.000 0.446 446 I N 3.936 124.415 120.570 -0.150 0.000 2.498 446 I HA 0.808 4.978 4.170 0.001 0.000 0.290 446 I C -1.088 174.977 176.117 -0.087 0.000 1.032 446 I CA -0.446 60.805 61.300 -0.082 0.000 1.073 446 I CB 1.420 39.399 38.000 -0.035 0.000 1.251 446 I HN 0.711 nan 8.210 nan 0.000 0.426 447 A N 6.335 129.126 122.820 -0.047 0.000 2.365 447 A HA 0.795 5.115 4.320 0.001 0.000 0.318 447 A C -1.129 176.471 177.584 0.027 0.000 1.091 447 A CA -0.455 51.574 52.037 -0.013 0.000 0.763 447 A CB 1.387 20.375 19.000 -0.020 0.000 1.248 447 A HN 0.778 nan 8.150 nan 0.000 0.442 448 E N 0.188 120.437 120.200 0.080 0.000 2.308 448 E HA 0.531 4.882 4.350 0.001 0.000 0.275 448 E C -1.306 175.431 176.600 0.228 0.000 0.890 448 E CA -0.814 55.650 56.400 0.106 0.000 0.754 448 E CB 2.651 32.378 29.700 0.046 0.000 1.207 448 E HN 0.740 nan 8.360 nan 0.000 0.426 449 V N -0.459 119.554 119.914 0.164 0.000 2.588 449 V HA 0.849 4.970 4.120 0.001 0.000 0.304 449 V C -0.438 175.742 176.094 0.143 0.000 1.042 449 V CA -0.531 61.871 62.300 0.170 0.000 0.877 449 V CB 1.460 33.331 31.823 0.080 0.000 0.996 449 V HN 0.774 nan 8.190 nan 0.000 0.425 450 T N 2.183 116.848 114.554 0.186 0.000 2.906 450 T HA 0.783 5.134 4.350 0.001 0.000 0.295 450 T C -3.042 171.717 174.700 0.098 0.000 1.061 450 T CA -2.175 60.004 62.100 0.131 0.000 1.000 450 T CB 1.829 70.791 68.868 0.155 0.000 1.103 450 T HN 0.619 nan 8.240 nan 0.000 0.486 451 P HA 0.154 nan 4.420 nan 0.000 0.269 451 P C 0.753 178.079 177.300 0.042 0.000 1.217 451 P CA -0.333 62.792 63.100 0.042 0.000 0.783 451 P CB 0.572 32.291 31.700 0.032 0.000 0.898 452 S N 2.771 118.487 115.700 0.026 0.000 2.517 452 S HA 0.104 4.575 4.470 0.001 0.000 0.228 452 S C 0.914 175.525 174.600 0.018 0.000 1.060 452 S CA 0.422 58.635 58.200 0.021 0.000 0.937 452 S CB -0.785 62.420 63.200 0.008 0.000 0.840 452 S HN 0.682 nan 8.310 nan 0.000 0.546 458 G N 1.259 110.051 108.800 -0.013 0.000 2.412 458 G HA2 0.658 4.619 3.960 0.001 0.000 0.318 458 G HA3 0.658 4.619 3.960 0.001 0.000 0.318 458 G C -0.627 174.254 174.900 -0.032 0.000 1.146 458 G CA -0.656 44.429 45.100 -0.025 0.000 0.882 458 G HN 0.335 nan 8.290 nan 0.000 0.501 459 R N -0.380 120.091 120.500 -0.048 0.000 2.691 459 R HA 0.668 5.008 4.340 0.001 0.000 0.259 459 R C -1.277 174.973 176.300 -0.083 0.000 1.048 459 R CA -0.872 55.199 56.100 -0.048 0.000 1.086 459 R CB 1.637 31.916 30.300 -0.035 0.000 1.166 459 R HN 0.229 nan 8.270 nan 0.000 0.526 460 V N 2.432 122.310 119.914 -0.060 0.000 2.384 460 V HA 0.343 4.464 4.120 0.001 0.000 0.287 460 V C -0.283 175.784 176.094 -0.046 0.000 1.020 460 V CA -0.678 61.580 62.300 -0.070 0.000 0.850 460 V CB 1.349 33.154 31.823 -0.030 0.000 0.987 460 V HN 0.538 nan 8.190 nan 0.000 0.436 461 I N 4.648 125.174 120.570 -0.073 0.000 2.328 461 I HA 0.794 4.965 4.170 0.001 0.000 0.287 461 I C 0.224 176.376 176.117 0.058 0.000 1.012 461 I CA -0.038 61.263 61.300 0.001 0.000 1.195 461 I CB 1.428 39.442 38.000 0.023 0.000 1.350 461 I HN 0.709 nan 8.210 nan 0.000 0.464 462 A N 4.231 127.099 122.820 0.080 0.000 2.532 462 A HA 0.737 5.058 4.320 0.001 0.000 0.296 462 A C -0.263 177.395 177.584 0.124 0.000 1.058 462 A CA -0.551 51.561 52.037 0.125 0.000 0.729 462 A CB 1.198 20.291 19.000 0.155 0.000 1.285 462 A HN 0.626 nan 8.150 nan 0.000 0.396 463 T N -0.446 114.194 114.554 0.143 0.000 2.708 463 T HA 0.956 5.307 4.350 0.001 0.000 0.256 463 T C 0.940 175.718 174.700 0.130 0.000 0.946 463 T CA -0.009 62.159 62.100 0.113 0.000 1.039 463 T CB 0.578 69.500 68.868 0.090 0.000 1.557 463 T HN 2.696 nan 8.240 nan 0.000 0.576 464 G N 1.046 109.896 108.800 0.084 0.000 2.796 464 G HA2 -0.169 3.792 3.960 0.001 0.000 0.226 464 G HA3 -0.169 3.792 3.960 0.001 0.000 0.226 464 G C 0.519 175.419 174.900 -0.000 0.000 1.381 464 G CA 0.092 45.224 45.100 0.052 0.000 0.867 464 G HN 1.020 nan 8.290 nan 0.000 0.552 465 R N -0.233 120.246 120.500 -0.036 0.000 2.276 465 R HA 0.077 4.418 4.340 0.001 0.000 0.203 465 R C 1.890 178.113 176.300 -0.130 0.000 1.017 465 R CA 1.453 57.516 56.100 -0.061 0.000 1.010 465 R CB -0.470 29.805 30.300 -0.042 0.000 0.900 465 R HN 0.608 nan 8.270 nan 0.000 0.469 466 L N 2.706 123.764 121.223 -0.275 0.000 2.688 466 L HA 0.131 4.471 4.340 0.001 0.000 0.234 466 L C 2.272 179.029 176.870 -0.188 0.000 1.192 466 L CA -0.096 54.499 54.840 -0.408 0.000 0.984 466 L CB -0.148 41.291 42.059 -1.033 0.000 1.232 466 L HN 0.202 nan 8.230 nan 0.000 0.465 467 Q N 0.618 120.400 119.800 -0.031 0.000 2.124 467 Q HA -0.277 4.064 4.340 0.001 0.000 0.202 467 Q C 1.793 177.843 176.000 0.083 0.000 0.977 467 Q CA 1.950 57.808 55.803 0.091 0.000 0.850 467 Q CB -0.200 28.587 28.738 0.081 0.000 0.901 467 Q HN 0.537 nan 8.270 nan 0.000 0.429 468 E N 0.845 121.067 120.200 0.036 0.000 2.208 468 E HA -0.131 4.220 4.350 0.001 0.000 0.193 468 E C 1.657 178.283 176.600 0.043 0.000 0.988 468 E CA 0.752 57.172 56.400 0.033 0.000 0.828 468 E CB -0.081 29.626 29.700 0.013 0.000 0.763 468 E HN 0.425 nan 8.360 nan 0.000 0.478 469 I N 0.967 121.564 120.570 0.044 0.000 2.252 469 I HA -0.136 4.034 4.170 0.001 0.000 0.245 469 I C 2.274 178.475 176.117 0.140 0.000 1.102 469 I CA 1.196 62.540 61.300 0.073 0.000 1.385 469 I CB -0.658 37.365 38.000 0.039 0.000 1.064 469 I HN 0.275 nan 8.210 nan 0.000 0.414 470 A N 0.287 123.246 122.820 0.231 0.000 1.884 470 A HA -0.310 4.011 4.320 0.001 0.000 0.219 470 A C 2.507 180.150 177.584 0.098 0.000 1.197 470 A CA 2.203 54.358 52.037 0.197 0.000 0.637 470 A CB -0.723 18.413 19.000 0.227 0.000 0.827 470 A HN 0.340 nan 8.150 nan 0.000 0.450 471 R N -1.166 119.383 120.500 0.082 0.000 2.066 471 R HA -0.127 4.214 4.340 0.001 0.000 0.232 471 R C 2.444 178.768 176.300 0.039 0.000 1.131 471 R CA 1.526 57.656 56.100 0.050 0.000 0.955 471 R CB -0.315 30.010 30.300 0.042 0.000 0.851 471 R HN 0.790 nan 8.270 nan 0.000 0.432 472 E N 0.214 120.438 120.200 0.040 0.000 2.031 472 E HA -0.219 4.131 4.350 0.001 0.000 0.193 472 E C 1.917 178.539 176.600 0.037 0.000 0.994 472 E CA 1.233 57.653 56.400 0.033 0.000 0.800 472 E CB -0.076 29.643 29.700 0.031 0.000 0.752 472 E HN 0.355 nan 8.360 nan 0.000 0.447 473 A N 0.606 123.455 122.820 0.047 0.000 1.884 473 A HA -0.239 4.081 4.320 0.001 0.000 0.219 473 A C 2.428 180.035 177.584 0.039 0.000 1.197 473 A CA 2.191 54.255 52.037 0.045 0.000 0.637 473 A CB -0.993 18.040 19.000 0.055 0.000 0.827 473 A HN 0.250 nan 8.150 nan 0.000 0.450 474 V N -0.752 119.183 119.914 0.034 0.000 2.307 474 V HA -0.297 3.824 4.120 0.001 0.000 0.245 474 V C 2.551 178.662 176.094 0.028 0.000 1.045 474 V CA 2.276 64.593 62.300 0.027 0.000 1.024 474 V CB -0.790 31.043 31.823 0.017 0.000 0.651 474 V HN 0.666 nan 8.190 nan 0.000 0.449 475 M N 0.995 120.610 119.600 0.025 0.000 2.073 475 M HA -0.239 4.241 4.480 0.001 0.000 0.258 475 M C 2.106 178.423 176.300 0.027 0.000 1.070 475 M CA 2.279 57.592 55.300 0.022 0.000 1.103 475 M CB -0.424 32.187 32.600 0.019 0.000 1.321 475 M HN 0.377 nan 8.290 nan 0.000 0.405 476 N N -0.376 118.343 118.700 0.033 0.000 2.223 476 N HA -0.147 4.593 4.740 0.001 0.000 0.185 476 N C 1.625 177.168 175.510 0.054 0.000 1.016 476 N CA 1.406 54.480 53.050 0.040 0.000 0.863 476 N CB -0.779 37.734 38.487 0.043 0.000 0.983 476 N HN 0.313 nan 8.380 nan 0.000 0.429 477 V N 0.565 120.512 119.914 0.056 0.000 2.379 477 V HA -0.152 3.968 4.120 0.001 0.000 0.245 477 V C 1.939 178.077 176.094 0.074 0.000 1.044 477 V CA 1.366 63.712 62.300 0.076 0.000 1.036 477 V CB -0.586 31.279 31.823 0.070 0.000 0.664 477 V HN 0.207 nan 8.190 nan 0.000 0.453 478 S N 0.592 116.322 115.700 0.049 0.000 2.393 478 S HA -0.355 4.115 4.470 0.001 0.000 0.234 478 S C 2.145 176.763 174.600 0.030 0.000 1.064 478 S CA 1.964 60.186 58.200 0.036 0.000 1.088 478 S CB -0.796 62.416 63.200 0.020 0.000 0.939 478 S HN 0.839 nan 8.310 nan 0.000 0.448 479 A N 1.558 124.393 122.820 0.026 0.000 1.873 479 A HA -0.150 4.170 4.320 0.001 0.000 0.218 479 A C 2.223 179.807 177.584 0.000 0.000 1.193 479 A CA 1.883 53.923 52.037 0.004 0.000 0.629 479 A CB -0.868 18.138 19.000 0.010 0.000 0.826 479 A HN 0.681 nan 8.150 nan 0.000 0.447 480 I N -1.815 118.798 120.570 0.071 0.000 2.493 480 I HA -0.149 4.022 4.170 0.001 0.000 0.254 480 I C 2.043 178.248 176.117 0.146 0.000 1.160 480 I CA 1.383 62.777 61.300 0.157 0.000 1.445 480 I CB -0.189 37.988 38.000 0.295 0.000 1.086 480 I HN 0.314 nan 8.210 nan 0.000 0.433 481 I N 1.506 122.141 120.570 0.108 0.000 2.113 481 I HA -0.297 3.873 4.170 0.001 0.000 0.238 481 I C 2.707 178.837 176.117 0.021 0.000 1.070 481 I CA 1.878 63.230 61.300 0.088 0.000 1.332 481 I CB -0.508 37.541 38.000 0.082 0.000 1.044 481 I HN 0.219 nan 8.210 nan 0.000 0.402 482 K N 1.125 121.518 120.400 -0.012 0.000 2.026 482 K HA -0.251 4.069 4.320 0.001 0.000 0.208 482 K C 2.215 178.744 176.600 -0.118 0.000 1.048 482 K CA 1.672 57.929 56.287 -0.050 0.000 0.929 482 K CB -0.090 32.382 32.500 -0.047 0.000 0.713 482 K HN 0.056 nan 8.250 nan 0.000 0.439 483 K N -0.980 119.305 120.400 -0.192 0.000 2.362 483 K HA -0.150 4.170 4.320 0.001 0.000 0.200 483 K C 0.776 177.013 176.600 -0.605 0.000 1.046 483 K CA 1.302 57.344 56.287 -0.408 0.000 0.952 483 K CB 0.156 32.331 32.500 -0.541 0.000 0.753 483 K HN 0.234 nan 8.250 nan 0.000 0.466 484 Y N -1.850 118.315 120.300 -0.224 0.000 2.423 484 Y HA 0.062 4.613 4.550 0.001 0.000 0.257 484 Y C 1.740 177.487 175.900 -0.255 0.000 1.087 484 Y CA 0.558 58.450 58.100 -0.346 0.000 1.258 484 Y CB 1.180 39.158 38.460 -0.802 0.000 1.237 484 Y HN 0.164 nan 8.280 nan 0.000 0.517 485 T N -5.246 109.288 114.554 -0.033 0.000 3.016 485 T HA 0.432 4.782 4.350 0.001 0.000 0.271 485 T C 1.840 176.533 174.700 -0.011 0.000 0.968 485 T CA 0.547 62.645 62.100 -0.004 0.000 0.891 485 T CB 0.387 69.279 68.868 0.040 0.000 1.149 485 T HN 0.326 nan 8.240 nan 0.000 0.524 486 G N 2.264 111.044 108.800 -0.034 0.000 2.377 486 G HA2 -0.324 3.636 3.960 0.001 0.000 0.250 486 G HA3 -0.324 3.636 3.960 0.001 0.000 0.250 486 G C 0.386 175.278 174.900 -0.013 0.000 1.039 486 G CA 0.140 45.222 45.100 -0.030 0.000 0.625 486 G HN 0.684 nan 8.290 nan 0.000 0.526 487 R N 1.768 122.270 120.500 0.003 0.000 2.474 487 R HA 0.091 4.431 4.340 0.001 0.000 0.290 487 R C -0.618 175.686 176.300 0.007 0.000 0.918 487 R CA 0.823 56.930 56.100 0.012 0.000 1.130 487 R CB 0.043 30.361 30.300 0.029 0.000 0.881 487 R HN 0.466 nan 8.270 nan 0.000 0.416 488 D N 4.265 124.669 120.400 0.005 0.000 2.420 488 D HA 0.115 4.756 4.640 0.001 0.000 0.255 488 D C 0.932 177.234 176.300 0.003 0.000 1.185 488 D CA -0.490 53.510 54.000 0.000 0.000 0.904 488 D CB 0.458 41.255 40.800 -0.006 0.000 1.102 488 D HN 0.565 nan 8.370 nan 0.000 0.534 489 I N 0.840 121.413 120.570 0.006 0.000 3.812 489 I HA 0.076 4.247 4.170 0.001 0.000 0.320 489 I C 1.599 177.714 176.117 -0.003 0.000 1.276 489 I CA -0.192 61.111 61.300 0.005 0.000 1.164 489 I CB -0.100 37.907 38.000 0.011 0.000 1.009 489 I HN 0.142 nan 8.210 nan 0.000 0.431 490 S N 0.923 116.620 115.700 -0.004 0.000 2.559 490 S HA -0.101 4.369 4.470 0.001 0.000 0.250 490 S C 1.217 175.813 174.600 -0.006 0.000 0.977 490 S CA 1.196 59.392 58.200 -0.007 0.000 0.958 490 S CB -0.674 62.522 63.200 -0.006 0.000 0.751 490 S HN 0.600 nan 8.310 nan 0.000 0.534 491 N N -0.116 118.582 118.700 -0.003 0.000 2.197 491 N HA 0.389 5.129 4.740 0.001 0.000 0.201 491 N C -0.321 175.192 175.510 0.004 0.000 1.148 491 N CA 0.187 53.238 53.050 0.001 0.000 0.883 491 N CB 0.271 38.760 38.487 0.004 0.000 1.012 491 N HN 0.457 nan 8.380 nan 0.000 0.507 492 M N 0.681 120.281 119.600 -0.001 0.000 2.336 492 M HA 0.251 4.732 4.480 0.001 0.000 0.342 492 M C -0.970 175.309 176.300 -0.034 0.000 1.128 492 M CA -0.700 54.600 55.300 0.000 0.000 1.016 492 M CB 1.669 34.275 32.600 0.009 0.000 1.665 492 M HN -0.207 nan 8.290 nan 0.000 0.445 493 D N 2.304 122.673 120.400 -0.051 0.000 2.304 493 D HA 0.334 4.974 4.640 0.001 0.000 0.250 493 D C -0.809 175.292 176.300 -0.331 0.000 1.107 493 D CA -0.014 53.878 54.000 -0.181 0.000 0.885 493 D CB 1.519 42.209 40.800 -0.182 0.000 1.192 493 D HN 0.180 nan 8.370 nan 0.000 0.436 494 V N 3.944 123.643 119.914 -0.358 0.000 2.417 494 V HA 0.213 4.333 4.120 0.001 0.000 0.291 494 V C -0.116 175.790 176.094 -0.313 0.000 1.024 494 V CA -0.731 61.426 62.300 -0.238 0.000 0.861 494 V CB 1.348 33.118 31.823 -0.088 0.000 0.985 494 V HN 0.480 nan 8.190 nan 0.000 0.436 495 H N 5.672 124.743 119.070 0.001 0.000 2.511 495 H HA 0.608 5.165 4.556 0.001 0.000 0.328 495 H C -0.876 174.440 175.328 -0.020 0.000 1.044 495 H CA -0.387 55.661 56.048 -0.001 0.000 1.212 495 H CB 2.207 31.971 29.762 0.002 0.000 1.428 495 H HN 0.463 nan 8.280 nan 0.000 0.483 496 I N 2.964 123.578 120.570 0.073 0.000 2.533 496 I HA 0.192 4.363 4.170 0.001 0.000 0.290 496 I C -0.553 175.540 176.117 -0.040 0.000 1.056 496 I CA -0.408 60.873 61.300 -0.030 0.000 1.057 496 I CB 2.300 40.253 38.000 -0.078 0.000 1.240 496 I HN 0.396 nan 8.210 nan 0.000 0.423 497 Q N 5.206 124.932 119.800 -0.122 0.000 2.323 497 Q HA 0.460 4.801 4.340 0.001 0.000 0.271 497 Q C -1.400 174.479 176.000 -0.201 0.000 1.048 497 Q CA -0.759 55.021 55.803 -0.037 0.000 0.792 497 Q CB 2.734 31.499 28.738 0.045 0.000 1.280 497 Q HN 0.422 nan 8.270 nan 0.000 0.441 498 F N 1.822 121.846 119.950 0.125 0.000 2.512 498 F HA 0.067 4.594 4.527 0.001 0.000 0.350 498 F C 0.439 176.411 175.800 0.286 0.000 1.212 498 F CA -0.444 57.672 58.000 0.194 0.000 1.099 498 F CB 0.255 39.395 39.000 0.232 0.000 1.238 498 F HN 0.232 nan 8.300 nan 0.000 0.600 499 V N 4.807 124.891 119.914 0.282 0.000 2.450 499 V HA 0.337 4.457 4.120 0.001 0.000 0.264 499 V C 0.840 177.153 176.094 0.366 0.000 0.996 499 V CA 0.974 63.419 62.300 0.242 0.000 1.138 499 V CB -1.052 30.866 31.823 0.158 0.000 1.051 499 V HN 1.058 nan 8.190 nan 0.000 0.470 500 G N 3.900 112.816 108.800 0.193 0.000 2.288 500 G HA2 0.307 4.268 3.960 0.001 0.000 0.227 500 G HA3 0.307 4.268 3.960 0.001 0.000 0.227 500 G C -0.491 174.187 174.900 -0.370 0.000 1.339 500 G CA -0.002 44.998 45.100 -0.168 0.000 1.057 500 G HN 0.830 nan 8.290 nan 0.000 0.470 501 T N -0.920 113.119 114.554 -0.859 0.000 3.041 501 T HA 0.623 4.973 4.350 0.001 0.000 0.321 501 T C -2.007 172.301 174.700 -0.654 0.000 1.184 501 T CA -0.354 61.428 62.100 -0.529 0.000 1.050 501 T CB 1.181 69.922 68.868 -0.211 0.000 1.159 501 T HN 0.823 nan 8.240 nan 0.000 0.469 502 Y N 2.731 123.024 120.300 -0.011 0.000 2.562 502 Y HA 0.354 4.905 4.550 0.001 0.000 0.363 502 Y C 0.580 176.452 175.900 -0.047 0.000 0.991 502 Y CA -0.968 57.114 58.100 -0.031 0.000 1.121 502 Y CB 0.839 39.261 38.460 -0.063 0.000 1.159 502 Y HN 0.448 nan 8.280 nan 0.000 0.651 503 E N 1.152 121.379 120.200 0.046 0.000 2.257 503 E HA 0.210 4.561 4.350 0.001 0.000 0.278 503 E C 0.986 177.604 176.600 0.030 0.000 1.049 503 E CA 0.548 56.961 56.400 0.022 0.000 0.876 503 E CB 1.339 31.038 29.700 -0.001 0.000 1.035 503 E HN 0.890 nan 8.360 nan 0.000 0.419 504 G N 2.427 111.237 108.800 0.017 0.000 2.153 504 G HA2 -0.274 3.687 3.960 0.001 0.000 0.252 504 G HA3 -0.274 3.687 3.960 0.001 0.000 0.252 504 G C 0.345 175.256 174.900 0.017 0.000 0.994 504 G CA 0.280 45.387 45.100 0.011 0.000 0.698 504 G HN 0.389 nan 8.290 nan 0.000 0.521 505 V N -0.004 119.928 119.914 0.030 0.000 2.607 505 V HA 0.499 4.619 4.120 0.001 0.000 0.289 505 V C 0.550 176.627 176.094 -0.028 0.000 1.053 505 V CA -0.189 62.121 62.300 0.016 0.000 0.996 505 V CB 1.782 33.635 31.823 0.049 0.000 0.995 505 V HN 0.378 nan 8.190 nan 0.000 0.476 506 E N 2.484 122.662 120.200 -0.036 0.000 2.114 506 E HA 0.517 4.868 4.350 0.001 0.000 0.266 506 E C 0.452 177.015 176.600 -0.061 0.000 0.896 506 E CA -0.231 56.140 56.400 -0.047 0.000 0.750 506 E CB 1.362 31.043 29.700 -0.030 0.000 1.121 506 E HN 0.876 nan 8.360 nan 0.000 0.413 507 G N 2.823 111.574 108.800 -0.082 0.000 2.583 507 G HA2 0.031 3.991 3.960 0.001 0.000 0.275 507 G HA3 0.031 3.991 3.960 0.001 0.000 0.275 507 G C -0.390 174.488 174.900 -0.037 0.000 1.342 507 G CA -0.334 44.724 45.100 -0.069 0.000 1.030 507 G HN 0.497 nan 8.290 nan 0.000 0.520 508 D N -0.413 119.975 120.400 -0.020 0.000 2.308 508 D HA 0.391 5.031 4.640 0.001 0.000 0.242 508 D C 0.205 176.505 176.300 -0.000 0.000 1.059 508 D CA -0.182 53.811 54.000 -0.011 0.000 0.830 508 D CB 1.615 42.409 40.800 -0.009 0.000 1.161 508 D HN 0.196 nan 8.370 nan 0.000 0.494 509 S N 0.871 116.571 115.700 0.000 0.000 2.631 509 S HA 0.029 4.499 4.470 0.001 0.000 0.311 509 S C 0.845 175.455 174.600 0.018 0.000 1.254 509 S CA 0.480 58.685 58.200 0.009 0.000 1.039 509 S CB 0.129 63.334 63.200 0.008 0.000 0.753 509 S HN 0.652 nan 8.310 nan 0.000 0.494 510 A N 3.649 126.484 122.820 0.026 0.000 2.352 510 A HA -0.165 4.155 4.320 0.001 0.000 0.286 510 A C 0.884 178.488 177.584 0.033 0.000 1.415 510 A CA 0.886 52.943 52.037 0.033 0.000 0.784 510 A CB -1.801 17.218 19.000 0.030 0.000 1.065 510 A HN 1.249 nan 8.150 nan 0.000 0.378 511 S N -0.413 115.311 115.700 0.040 0.000 2.885 511 S HA 0.085 4.556 4.470 0.001 0.000 0.334 511 S C 1.552 176.168 174.600 0.026 0.000 1.224 511 S CA 0.237 58.458 58.200 0.035 0.000 1.080 511 S CB -0.602 62.633 63.200 0.058 0.000 0.801 511 S HN 1.505 nan 8.310 nan 0.000 0.510 512 I N 3.909 124.487 120.570 0.015 0.000 2.381 512 I HA -0.190 3.981 4.170 0.001 0.000 0.255 512 I C 1.930 178.047 176.117 0.000 0.000 1.140 512 I CA 1.986 63.291 61.300 0.009 0.000 1.404 512 I CB -0.806 37.196 38.000 0.002 0.000 1.075 512 I HN 0.692 nan 8.210 nan 0.000 0.433 513 S N 1.650 117.349 115.700 -0.003 0.000 2.428 513 S HA 0.029 4.499 4.470 0.001 0.000 0.230 513 S C 1.920 176.505 174.600 -0.025 0.000 1.014 513 S CA 0.990 59.180 58.200 -0.018 0.000 0.957 513 S CB -0.805 62.379 63.200 -0.027 0.000 0.784 513 S HN 0.610 nan 8.310 nan 0.000 0.499 514 I N 2.538 123.100 120.570 -0.014 0.000 2.142 514 I HA -0.143 4.028 4.170 0.001 0.000 0.240 514 I C 3.128 179.238 176.117 -0.012 0.000 1.078 514 I CA 1.233 62.517 61.300 -0.028 0.000 1.343 514 I CB -0.955 37.051 38.000 0.009 0.000 1.046 514 I HN 0.385 nan 8.210 nan 0.000 0.405 515 A N 0.773 123.599 122.820 0.010 0.000 1.908 515 A HA -0.226 4.094 4.320 0.001 0.000 0.218 515 A C 2.407 179.999 177.584 0.014 0.000 1.181 515 A CA 2.689 54.739 52.037 0.022 0.000 0.627 515 A CB -1.206 17.813 19.000 0.032 0.000 0.818 515 A HN 0.427 nan 8.150 nan 0.000 0.445 516 T N 0.274 114.828 114.554 -0.000 0.000 2.643 516 T HA -0.050 4.300 4.350 0.001 0.000 0.264 516 T C 2.282 176.977 174.700 -0.008 0.000 1.045 516 T CA 1.908 64.002 62.100 -0.010 0.000 1.155 516 T CB -0.629 68.227 68.868 -0.019 0.000 0.863 516 T HN 0.643 nan 8.240 nan 0.000 0.420 517 A N 1.007 123.817 122.820 -0.018 0.000 1.917 517 A HA -0.116 4.204 4.320 0.001 0.000 0.219 517 A C 2.609 180.191 177.584 -0.003 0.000 1.182 517 A CA 1.790 53.816 52.037 -0.017 0.000 0.633 517 A CB -1.206 17.768 19.000 -0.043 0.000 0.819 517 A HN 0.355 nan 8.150 nan 0.000 0.448 518 V N -0.039 119.875 119.914 -0.000 0.000 2.255 518 V HA -0.302 3.818 4.120 0.001 0.000 0.247 518 V C 2.421 178.532 176.094 0.029 0.000 1.051 518 V CA 2.163 64.472 62.300 0.015 0.000 1.018 518 V CB -0.754 31.080 31.823 0.017 0.000 0.641 518 V HN 0.584 nan 8.190 nan 0.000 0.445 519 I N 0.118 120.709 120.570 0.035 0.000 2.145 519 I HA -0.328 3.843 4.170 0.001 0.000 0.244 519 I C 2.763 178.900 176.117 0.034 0.000 1.075 519 I CA 2.117 63.446 61.300 0.048 0.000 1.332 519 I CB -0.469 37.555 38.000 0.040 0.000 1.033 519 I HN 0.336 nan 8.210 nan 0.000 0.410 520 S N 0.037 115.749 115.700 0.020 0.000 2.370 520 S HA -0.223 4.248 4.470 0.001 0.000 0.226 520 S C 2.168 176.784 174.600 0.027 0.000 1.033 520 S CA 1.504 59.717 58.200 0.022 0.000 1.011 520 S CB -0.292 62.921 63.200 0.021 0.000 0.852 520 S HN 0.484 nan 8.310 nan 0.000 0.457 521 A N 1.495 124.331 122.820 0.026 0.000 1.845 521 A HA 0.029 4.350 4.320 0.001 0.000 0.215 521 A C 2.184 179.788 177.584 0.034 0.000 1.195 521 A CA 1.499 53.554 52.037 0.029 0.000 0.616 521 A CB -0.949 18.070 19.000 0.032 0.000 0.832 521 A HN 0.596 nan 8.150 nan 0.000 0.443 522 I N -0.333 120.260 120.570 0.038 0.000 2.194 522 I HA -0.241 3.930 4.170 0.001 0.000 0.246 522 I C 2.241 178.383 176.117 0.042 0.000 1.093 522 I CA 1.532 62.858 61.300 0.042 0.000 1.355 522 I CB -0.191 37.838 38.000 0.048 0.000 1.046 522 I HN 0.376 nan 8.210 nan 0.000 0.413 523 E N 0.234 120.460 120.200 0.043 0.000 2.400 523 E HA 0.040 4.390 4.350 0.001 0.000 0.195 523 E C 1.386 178.003 176.600 0.028 0.000 1.012 523 E CA 0.740 57.164 56.400 0.040 0.000 0.875 523 E CB 0.077 29.804 29.700 0.045 0.000 0.859 523 E HN 0.508 nan 8.360 nan 0.000 0.498 524 G N 2.517 111.333 108.800 0.027 0.000 2.356 524 G HA2 -0.281 3.679 3.960 0.001 0.000 0.296 524 G HA3 -0.281 3.679 3.960 0.001 0.000 0.296 524 G C 0.135 175.044 174.900 0.016 0.000 1.022 524 G CA 0.369 45.482 45.100 0.021 0.000 0.961 524 G HN 0.216 nan 8.290 nan 0.000 0.510 525 I N 0.727 121.306 120.570 0.016 0.000 2.339 525 I HA 0.286 4.456 4.170 0.001 0.000 0.290 525 I C -1.894 174.238 176.117 0.026 0.000 0.994 525 I CA -2.656 58.648 61.300 0.007 0.000 1.191 525 I CB 1.907 39.906 38.000 -0.001 0.000 1.343 525 I HN -0.099 nan 8.210 nan 0.000 0.458 526 P HA 0.087 nan 4.420 nan 0.000 0.270 526 P C -0.850 176.565 177.300 0.192 0.000 1.223 526 P CA -0.137 63.020 63.100 0.094 0.000 0.785 526 P CB 0.682 32.434 31.700 0.086 0.000 0.923 527 V N 1.625 121.684 119.914 0.242 0.000 2.555 527 V HA 0.259 4.380 4.120 0.001 0.000 0.302 527 V C -0.047 176.093 176.094 0.078 0.000 1.038 527 V CA -0.556 61.873 62.300 0.216 0.000 0.887 527 V CB 1.789 33.652 31.823 0.066 0.000 0.991 527 V HN 0.459 nan 8.190 nan 0.000 0.434 528 D N 2.931 123.179 120.400 -0.254 0.000 2.351 528 D HA 0.206 4.846 4.640 0.001 0.000 0.251 528 D C 0.665 176.735 176.300 -0.383 0.000 1.137 528 D CA 0.009 53.454 54.000 -0.925 0.000 0.879 528 D CB 1.479 41.703 40.800 -0.960 0.000 1.181 528 D HN 0.442 nan 8.370 nan 0.000 0.448 529 Q N 1.669 121.283 119.800 -0.310 0.000 2.352 529 Q HA -0.000 4.340 4.340 0.001 0.000 0.212 529 Q C 1.722 177.643 176.000 -0.131 0.000 0.888 529 Q CA 0.201 55.916 55.803 -0.147 0.000 0.934 529 Q CB 0.065 28.762 28.738 -0.068 0.000 1.093 529 Q HN 0.592 nan 8.270 nan 0.000 0.523 530 S N -0.319 115.276 115.700 -0.174 0.000 2.447 530 S HA -0.002 4.469 4.470 0.001 0.000 0.233 530 S C 1.076 175.607 174.600 -0.115 0.000 1.006 530 S CA 0.082 58.212 58.200 -0.117 0.000 0.957 530 S CB -0.156 62.971 63.200 -0.122 0.000 0.773 530 S HN 0.035 nan 8.310 nan 0.000 0.507 531 V N 2.557 122.385 119.914 -0.144 0.000 2.304 531 V HA 0.689 4.810 4.120 0.001 0.000 0.262 531 V C 0.468 176.497 176.094 -0.108 0.000 1.061 531 V CA -0.590 61.640 62.300 -0.118 0.000 0.872 531 V CB -0.137 31.623 31.823 -0.105 0.000 1.077 531 V HN 0.559 nan 8.190 nan 0.000 0.480 532 A N 6.754 129.509 122.820 -0.108 0.000 2.316 532 A HA 0.934 5.254 4.320 0.001 0.000 0.284 532 A C -0.270 177.257 177.584 -0.095 0.000 1.115 532 A CA -0.477 51.489 52.037 -0.118 0.000 0.812 532 A CB 1.114 20.032 19.000 -0.137 0.000 1.064 532 A HN 0.927 nan 8.150 nan 0.000 0.489 533 M N 2.085 121.630 119.600 -0.091 0.000 2.421 533 M HA 0.696 5.177 4.480 0.001 0.000 0.287 533 M C -1.310 174.955 176.300 -0.058 0.000 1.183 533 M CA -0.061 55.197 55.300 -0.069 0.000 0.916 533 M CB 2.218 34.786 32.600 -0.053 0.000 1.701 533 M HN 0.935 nan 8.290 nan 0.000 0.470 534 T N 2.093 116.620 114.554 -0.045 0.000 3.003 534 T HA 0.747 5.098 4.350 0.001 0.000 0.354 534 T C -1.030 173.655 174.700 -0.026 0.000 1.651 534 T CA 0.577 62.655 62.100 -0.036 0.000 1.103 534 T CB 1.409 70.254 68.868 -0.039 0.000 1.450 534 T HN 1.728 nan 8.240 nan 0.000 0.484 535 G N 1.793 110.583 108.800 -0.017 0.000 2.353 535 G HA2 0.448 4.408 3.960 0.001 0.000 0.308 535 G HA3 0.448 4.408 3.960 0.001 0.000 0.308 535 G C -1.225 173.675 174.900 -0.001 0.000 1.418 535 G CA -0.099 44.996 45.100 -0.009 0.000 0.966 535 G HN 0.954 nan 8.290 nan 0.000 0.638 536 S N -1.276 114.426 115.700 0.004 0.000 2.704 536 S HA 0.922 5.393 4.470 0.001 0.000 0.305 536 S C -0.718 173.891 174.600 0.016 0.000 1.107 536 S CA -0.632 57.574 58.200 0.010 0.000 0.993 536 S CB 1.911 65.118 63.200 0.010 0.000 1.110 536 S HN 1.413 nan 8.310 nan 0.000 0.534 537 L N 1.040 122.276 121.223 0.022 0.000 2.540 537 L HA 0.714 5.055 4.340 0.001 0.000 0.256 537 L C -0.768 176.122 176.870 0.034 0.000 1.001 537 L CA -0.094 54.764 54.840 0.030 0.000 0.843 537 L CB 2.057 44.137 42.059 0.036 0.000 1.436 537 L HN 0.865 nan 8.230 nan 0.000 0.410 538 S N 1.003 116.728 115.700 0.041 0.000 2.715 538 S HA 0.512 4.982 4.470 0.001 0.000 0.307 538 S C 0.565 175.195 174.600 0.050 0.000 1.119 538 S CA 0.018 58.242 58.200 0.041 0.000 0.937 538 S CB 1.394 64.617 63.200 0.038 0.000 1.150 538 S HN 1.243 nan 8.310 nan 0.000 0.521 539 V N 0.899 120.838 119.914 0.043 0.000 2.788 539 V HA 0.074 4.194 4.120 0.001 0.000 0.251 539 V C 1.726 177.855 176.094 0.059 0.000 1.068 539 V CA 1.267 63.595 62.300 0.046 0.000 1.090 539 V CB -0.966 30.875 31.823 0.030 0.000 0.710 539 V HN 0.856 nan 8.190 nan 0.000 0.467 540 K N 1.006 121.441 120.400 0.057 0.000 2.442 540 K HA 0.178 4.499 4.320 0.001 0.000 0.198 540 K C 1.535 178.207 176.600 0.119 0.000 1.042 540 K CA 0.872 57.205 56.287 0.077 0.000 0.958 540 K CB -0.232 32.304 32.500 0.061 0.000 0.766 540 K HN 0.869 nan 8.250 nan 0.000 0.474 541 G N 1.539 110.406 108.800 0.112 0.000 2.159 541 G HA2 -0.169 3.791 3.960 0.001 0.000 0.227 541 G HA3 -0.169 3.791 3.960 0.001 0.000 0.227 541 G C -0.298 174.651 174.900 0.082 0.000 0.986 541 G CA -0.343 44.832 45.100 0.126 0.000 0.651 541 G HN 0.200 nan 8.290 nan 0.000 0.523 542 E N 0.015 120.253 120.200 0.063 0.000 2.313 542 E HA 0.502 4.853 4.350 0.001 0.000 0.272 542 E C 0.275 176.895 176.600 0.034 0.000 1.038 542 E CA -0.542 55.884 56.400 0.044 0.000 0.863 542 E CB 1.994 31.717 29.700 0.038 0.000 1.060 542 E HN 0.150 nan 8.360 nan 0.000 0.402 543 V N 4.382 124.311 119.914 0.025 0.000 2.368 543 V HA 0.196 4.317 4.120 0.001 0.000 0.266 543 V C 0.331 176.434 176.094 0.015 0.000 1.045 543 V CA -0.316 61.995 62.300 0.019 0.000 0.899 543 V CB 0.164 31.995 31.823 0.014 0.000 1.006 543 V HN 0.393 nan 8.190 nan 0.000 0.470 544 L N 8.191 129.423 121.223 0.014 0.000 2.325 544 L HA 0.502 4.842 4.340 0.001 0.000 0.279 544 L C -1.925 174.949 176.870 0.007 0.000 1.054 544 L CA -1.975 52.872 54.840 0.011 0.000 0.804 544 L CB 1.855 43.922 42.059 0.013 0.000 1.200 544 L HN 0.380 nan 8.230 nan 0.000 0.436 545 P HA -0.005 nan 4.420 nan 0.000 0.267 545 P C -1.026 176.272 177.300 -0.002 0.000 1.195 545 P CA 0.094 63.194 63.100 0.000 0.000 0.773 545 P CB 0.663 32.363 31.700 0.001 0.000 0.837 546 V N -1.181 118.729 119.914 -0.006 0.000 3.007 546 V HA 0.795 4.916 4.120 0.001 0.000 0.311 546 V C 0.435 176.523 176.094 -0.011 0.000 1.120 546 V CA -1.001 61.294 62.300 -0.008 0.000 0.980 546 V CB 1.412 33.228 31.823 -0.011 0.000 1.033 546 V HN 0.694 nan 8.190 nan 0.000 0.429 547 G N 0.273 109.067 108.800 -0.011 0.000 2.606 547 G HA2 0.525 4.486 3.960 0.001 0.000 0.252 547 G HA3 0.525 4.486 3.960 0.001 0.000 0.252 547 G C 1.038 175.928 174.900 -0.017 0.000 1.206 547 G CA 0.203 45.295 45.100 -0.012 0.000 0.861 547 G HN 2.516 nan 8.290 nan 0.000 0.561 548 G N -1.131 107.659 108.800 -0.016 0.000 2.147 548 G HA2 -0.219 3.741 3.960 0.001 0.000 0.244 548 G HA3 -0.219 3.741 3.960 0.001 0.000 0.244 548 G C 1.114 175.999 174.900 -0.024 0.000 1.005 548 G CA 0.634 45.722 45.100 -0.019 0.000 0.713 548 G HN 1.200 nan 8.290 nan 0.000 0.515 549 V N 0.117 120.018 119.914 -0.022 0.000 2.278 549 V HA -0.278 3.843 4.120 0.001 0.000 0.251 549 V C 2.907 178.983 176.094 -0.030 0.000 1.062 549 V CA 3.100 65.384 62.300 -0.026 0.000 1.038 549 V CB -1.170 30.641 31.823 -0.020 0.000 0.646 549 V HN 0.548 nan 8.190 nan 0.000 0.447 550 T N -0.626 113.914 114.554 -0.024 0.000 2.812 550 T HA -0.147 4.203 4.350 0.001 0.000 0.264 550 T C 1.958 176.636 174.700 -0.037 0.000 1.042 550 T CA 1.298 63.382 62.100 -0.026 0.000 1.140 550 T CB -0.288 68.571 68.868 -0.015 0.000 0.870 550 T HN 0.503 nan 8.240 nan 0.000 0.445 551 Q N 2.130 121.911 119.800 -0.032 0.000 2.062 551 Q HA -0.114 4.226 4.340 0.001 0.000 0.209 551 Q C 2.128 178.099 176.000 -0.048 0.000 0.996 551 Q CA 1.609 57.391 55.803 -0.035 0.000 0.859 551 Q CB -0.597 28.125 28.738 -0.026 0.000 0.920 551 Q HN 0.511 nan 8.270 nan 0.000 0.415 552 K N 0.452 120.823 120.400 -0.048 0.000 2.001 552 K HA -0.010 4.310 4.320 0.001 0.000 0.208 552 K C 2.384 178.940 176.600 -0.074 0.000 1.048 552 K CA 1.116 57.366 56.287 -0.062 0.000 0.932 552 K CB -0.392 32.074 32.500 -0.056 0.000 0.715 552 K HN 0.130 nan 8.250 nan 0.000 0.437 553 I N 1.432 121.962 120.570 -0.066 0.000 2.188 553 I HA -0.408 3.762 4.170 0.001 0.000 0.246 553 I C 2.386 178.449 176.117 -0.089 0.000 1.033 553 I CA 1.754 63.012 61.300 -0.070 0.000 1.307 553 I CB -0.429 37.539 38.000 -0.054 0.000 1.005 553 I HN 0.339 nan 8.210 nan 0.000 0.421 554 E N 0.158 120.303 120.200 -0.092 0.000 2.170 554 E HA -0.071 4.280 4.350 0.001 0.000 0.191 554 E C 2.290 178.823 176.600 -0.111 0.000 0.981 554 E CA 0.815 57.141 56.400 -0.124 0.000 0.830 554 E CB 0.002 29.633 29.700 -0.116 0.000 0.775 554 E HN 0.502 nan 8.360 nan 0.000 0.470 555 A N 1.282 124.049 122.820 -0.087 0.000 1.883 555 A HA -0.198 4.123 4.320 0.001 0.000 0.217 555 A C 2.361 179.885 177.584 -0.100 0.000 1.186 555 A CA 1.954 53.944 52.037 -0.077 0.000 0.624 555 A CB -0.817 18.139 19.000 -0.072 0.000 0.822 555 A HN 0.348 nan 8.150 nan 0.000 0.444 556 A N -0.080 122.667 122.820 -0.121 0.000 1.898 556 A HA -0.042 4.278 4.320 0.001 0.000 0.216 556 A C 2.096 179.617 177.584 -0.104 0.000 1.181 556 A CA 1.348 53.302 52.037 -0.139 0.000 0.620 556 A CB -0.623 18.293 19.000 -0.140 0.000 0.819 556 A HN 0.496 nan 8.150 nan 0.000 0.442 557 I N -0.362 120.151 120.570 -0.096 0.000 2.091 557 I HA -0.425 3.745 4.170 0.001 0.000 0.240 557 I C 2.768 178.848 176.117 -0.062 0.000 1.046 557 I CA 2.217 63.467 61.300 -0.083 0.000 1.306 557 I CB -0.964 36.961 38.000 -0.124 0.000 1.018 557 I HN 0.495 nan 8.210 nan 0.000 0.404 558 Q N 0.116 119.876 119.800 -0.066 0.000 2.173 558 Q HA -0.248 4.093 4.340 0.001 0.000 0.208 558 Q C 2.178 178.190 176.000 0.020 0.000 0.989 558 Q CA 2.029 57.818 55.803 -0.023 0.000 0.872 558 Q CB -0.247 28.480 28.738 -0.019 0.000 0.909 558 Q HN 0.642 nan 8.270 nan 0.000 0.420 559 A N -0.493 122.321 122.820 -0.009 0.000 2.178 559 A HA 0.272 4.593 4.320 0.001 0.000 0.211 559 A C 1.399 179.035 177.584 0.086 0.000 1.157 559 A CA 0.779 52.849 52.037 0.056 0.000 0.780 559 A CB -0.056 18.797 19.000 -0.245 0.000 0.828 559 A HN 0.456 nan 8.150 nan 0.000 0.476 560 G N -0.650 108.159 108.800 0.015 0.000 2.212 560 G HA2 -0.193 3.767 3.960 0.001 0.000 0.255 560 G HA3 -0.193 3.767 3.960 0.001 0.000 0.255 560 G C -0.073 174.824 174.900 -0.006 0.000 1.062 560 G CA 0.239 45.349 45.100 0.016 0.000 0.815 560 G HN 0.429 nan 8.290 nan 0.000 0.497 561 L N -0.602 120.590 121.223 -0.053 0.000 2.349 561 L HA 0.372 4.713 4.340 0.001 0.000 0.275 561 L C 1.765 178.598 176.870 -0.061 0.000 1.115 561 L CA -0.984 53.814 54.840 -0.070 0.000 0.820 561 L CB 0.922 42.905 42.059 -0.126 0.000 1.135 561 L HN -0.094 nan 8.230 nan 0.000 0.445 562 K N 1.758 122.123 120.400 -0.057 0.000 2.148 562 K HA 0.028 4.349 4.320 0.001 0.000 0.204 562 K C -0.227 176.340 176.600 -0.055 0.000 1.050 562 K CA 1.296 57.555 56.287 -0.046 0.000 0.942 562 K CB 0.066 32.542 32.500 -0.041 0.000 0.724 562 K HN 0.460 nan 8.250 nan 0.000 0.446 563 K N -0.268 120.089 120.400 -0.072 0.000 2.651 563 K HA 0.209 4.530 4.320 0.001 0.000 0.259 563 K C -1.587 174.956 176.600 -0.094 0.000 1.017 563 K CA -0.390 55.845 56.287 -0.086 0.000 0.897 563 K CB 2.610 35.048 32.500 -0.102 0.000 1.262 563 K HN -0.162 nan 8.250 nan 0.000 0.460 564 V N 4.715 124.576 119.914 -0.088 0.000 2.427 564 V HA 0.537 4.657 4.120 0.001 0.000 0.286 564 V C -0.488 175.554 176.094 -0.087 0.000 1.034 564 V CA -0.601 61.647 62.300 -0.088 0.000 0.893 564 V CB 0.835 32.610 31.823 -0.080 0.000 0.982 564 V HN 0.693 nan 8.190 nan 0.000 0.452 565 I N 7.802 128.322 120.570 -0.084 0.000 2.353 565 I HA 0.510 4.681 4.170 0.001 0.000 0.293 565 I C 0.046 176.132 176.117 -0.051 0.000 0.992 565 I CA -0.425 60.830 61.300 -0.074 0.000 1.268 565 I CB 1.399 39.365 38.000 -0.056 0.000 1.387 565 I HN 0.751 nan 8.210 nan 0.000 0.478 566 I N 4.654 125.200 120.570 -0.041 0.000 3.095 566 I HA 0.656 4.827 4.170 0.001 0.000 0.310 566 I C -2.948 173.160 176.117 -0.016 0.000 1.196 566 I CA -2.753 58.530 61.300 -0.030 0.000 0.985 566 I CB 2.326 40.308 38.000 -0.030 0.000 1.250 566 I HN 0.157 nan 8.210 nan 0.000 0.446 567 P HA 0.238 nan 4.420 nan 0.000 0.275 567 P C -0.723 176.576 177.300 -0.002 0.000 1.227 567 P CA -0.417 62.681 63.100 -0.003 0.000 0.781 567 P CB 0.725 32.424 31.700 -0.002 0.000 0.906 568 K N 0.872 121.273 120.400 0.003 0.000 2.444 568 K HA 0.072 4.392 4.320 0.001 0.000 0.193 568 K C 0.470 177.071 176.600 0.002 0.000 1.024 568 K CA 0.659 56.948 56.287 0.002 0.000 1.077 568 K CB -0.241 32.264 32.500 0.008 0.000 0.833 568 K HN 0.066 nan 8.250 nan 0.000 0.517 569 D N 1.495 121.897 120.400 0.002 0.000 2.347 569 D HA -0.032 4.609 4.640 0.001 0.000 0.215 569 D C 0.380 176.680 176.300 -0.001 0.000 0.976 569 D CA 0.651 54.652 54.000 0.002 0.000 0.884 569 D CB 0.040 40.842 40.800 0.003 0.000 0.915 569 D HN 0.420 nan 8.370 nan 0.000 0.526 570 N N -0.509 118.189 118.700 -0.003 0.000 2.230 570 N HA 0.180 4.921 4.740 0.001 0.000 0.202 570 N C 1.518 177.024 175.510 -0.006 0.000 1.119 570 N CA -0.207 52.840 53.050 -0.006 0.000 0.851 570 N CB 0.714 39.196 38.487 -0.009 0.000 0.990 570 N HN 0.058 nan 8.380 nan 0.000 0.497 571 I N 1.532 122.100 120.570 -0.005 0.000 2.185 571 I HA -0.337 3.833 4.170 0.001 0.000 0.246 571 I C 1.790 177.905 176.117 -0.004 0.000 1.088 571 I CA 1.397 62.694 61.300 -0.005 0.000 1.347 571 I CB -0.170 37.828 38.000 -0.003 0.000 1.041 571 I HN 0.343 nan 8.210 nan 0.000 0.415 572 D N -0.780 119.618 120.400 -0.002 0.000 2.349 572 D HA -0.121 4.519 4.640 0.001 0.000 0.224 572 D C 1.162 177.461 176.300 -0.002 0.000 1.029 572 D CA 0.577 54.576 54.000 -0.002 0.000 0.879 572 D CB -0.394 40.406 40.800 -0.001 0.000 0.906 572 D HN 0.330 nan 8.370 nan 0.000 0.528 573 D N 0.326 120.724 120.400 -0.004 0.000 2.354 573 D HA 0.028 4.669 4.640 0.001 0.000 0.209 573 D C 0.417 176.714 176.300 -0.005 0.000 1.015 573 D CA 0.034 54.032 54.000 -0.004 0.000 0.867 573 D CB 0.889 41.685 40.800 -0.006 0.000 0.933 573 D HN 0.077 nan 8.370 nan 0.000 0.520 574 V N 1.929 121.840 119.914 -0.005 0.000 2.485 574 V HA 0.023 4.144 4.120 0.001 0.000 0.287 574 V C 0.161 176.256 176.094 0.002 0.000 1.022 574 V CA 0.127 62.424 62.300 -0.005 0.000 1.067 574 V CB 0.684 32.503 31.823 -0.006 0.000 0.967 574 V HN -0.020 nan 8.190 nan 0.000 0.479 575 L N 6.984 128.211 121.223 0.006 0.000 2.415 575 L HA 0.541 4.882 4.340 0.001 0.000 0.268 575 L C -0.586 176.302 176.870 0.029 0.000 0.984 575 L CA 0.336 55.184 54.840 0.014 0.000 0.853 575 L CB 1.365 43.430 42.059 0.011 0.000 1.215 575 L HN 0.469 nan 8.230 nan 0.000 0.419 576 L N 3.370 124.615 121.223 0.038 0.000 2.406 576 L HA 0.377 4.718 4.340 0.001 0.000 0.270 576 L C -0.674 176.239 176.870 0.071 0.000 0.982 576 L CA -0.843 54.042 54.840 0.075 0.000 0.843 576 L CB 2.009 44.110 42.059 0.070 0.000 1.225 576 L HN 0.548 nan 8.230 nan 0.000 0.412 577 D N 3.294 123.751 120.400 0.095 0.000 2.752 577 D HA -0.042 4.599 4.640 0.001 0.000 0.225 577 D C 0.518 176.766 176.300 -0.086 0.000 1.104 577 D CA 0.359 54.345 54.000 -0.023 0.000 0.832 577 D CB 1.134 41.859 40.800 -0.126 0.000 1.161 577 D HN 0.535 nan 8.370 nan 0.000 0.505 578 A N 3.334 126.108 122.820 -0.076 0.000 2.515 578 A HA 0.224 4.545 4.320 0.001 0.000 0.263 578 A C 1.201 178.713 177.584 -0.119 0.000 1.096 578 A CA 0.645 52.642 52.037 -0.067 0.000 0.769 578 A CB -0.154 18.818 19.000 -0.047 0.000 1.040 578 A HN 0.814 nan 8.150 nan 0.000 0.505 579 E N 0.821 120.960 120.200 -0.102 0.000 3.803 579 E HA -0.220 4.130 4.350 0.001 0.000 0.242 579 E C 0.346 176.877 176.600 -0.116 0.000 0.590 579 E CA 1.283 57.596 56.400 -0.145 0.000 2.498 579 E CB -1.738 27.828 29.700 -0.223 0.000 1.609 579 E HN 0.723 nan 8.360 nan 0.000 0.670 580 H N 1.120 120.185 119.070 -0.009 0.000 2.337 580 H HA 0.279 4.835 4.556 0.001 0.000 0.311 580 H C 0.005 175.324 175.328 -0.015 0.000 1.054 580 H CA 0.242 56.283 56.048 -0.012 0.000 1.385 580 H CB 0.050 29.805 29.762 -0.012 0.000 1.437 580 H HN 0.145 nan 8.280 nan 0.000 0.553 581 E N 1.052 121.316 120.200 0.107 0.000 3.250 581 E HA -0.148 4.203 4.350 0.001 0.000 0.244 581 E C 0.591 177.209 176.600 0.030 0.000 0.931 581 E CA 0.718 57.142 56.400 0.040 0.000 0.954 581 E CB 0.106 29.816 29.700 0.016 0.000 0.894 581 E HN 0.791 nan 8.360 nan 0.000 0.560 582 G N 3.712 112.527 108.800 0.024 0.000 2.612 582 G HA2 -0.259 3.702 3.960 0.001 0.000 0.200 582 G HA3 -0.259 3.702 3.960 0.001 0.000 0.200 582 G C 0.952 175.866 174.900 0.024 0.000 1.053 582 G CA 0.052 45.163 45.100 0.018 0.000 0.707 582 G HN 0.444 nan 8.290 nan 0.000 0.497 583 K N -0.153 120.274 120.400 0.044 0.000 2.356 583 K HA 0.529 4.849 4.320 0.001 0.000 0.195 583 K C 0.510 177.115 176.600 0.007 0.000 1.037 583 K CA 0.378 56.685 56.287 0.034 0.000 1.014 583 K CB 0.738 33.275 32.500 0.062 0.000 0.815 583 K HN 0.417 nan 8.250 nan 0.000 0.507 584 I N 0.415 120.985 120.570 -0.001 0.000 2.769 584 I HA 0.123 4.293 4.170 0.001 0.000 0.298 584 I C -1.335 174.765 176.117 -0.029 0.000 1.128 584 I CA -0.784 60.502 61.300 -0.023 0.000 1.031 584 I CB 2.356 40.335 38.000 -0.036 0.000 1.235 584 I HN -0.104 nan 8.210 nan 0.000 0.423 585 E N 5.996 126.170 120.200 -0.044 0.000 2.014 585 E HA 0.278 4.628 4.350 0.001 0.000 0.275 585 E C -1.365 175.193 176.600 -0.070 0.000 0.997 585 E CA -0.467 55.901 56.400 -0.053 0.000 0.804 585 E CB 1.283 30.946 29.700 -0.062 0.000 1.090 585 E HN 0.342 nan 8.360 nan 0.000 0.401 586 V N 6.982 126.862 119.914 -0.057 0.000 2.408 586 V HA 0.223 4.343 4.120 0.001 0.000 0.267 586 V C 0.088 176.138 176.094 -0.074 0.000 1.047 586 V CA -0.031 62.232 62.300 -0.061 0.000 0.937 586 V CB 0.614 32.412 31.823 -0.041 0.000 0.999 586 V HN 0.567 nan 8.190 nan 0.000 0.472 587 I N 9.229 129.739 120.570 -0.100 0.000 2.389 587 I HA 0.476 4.647 4.170 0.001 0.000 0.288 587 I C -2.432 173.639 176.117 -0.077 0.000 0.999 587 I CA -1.797 59.428 61.300 -0.125 0.000 1.129 587 I CB 2.530 40.365 38.000 -0.276 0.000 1.288 587 I HN 0.457 nan 8.210 nan 0.000 0.444 588 P HA 0.590 nan 4.420 nan 0.000 0.292 588 P C -1.125 176.188 177.300 0.021 0.000 1.300 588 P CA -0.572 62.522 63.100 -0.010 0.000 0.900 588 P CB 2.538 34.235 31.700 -0.005 0.000 1.139 589 V N -1.898 118.030 119.914 0.023 0.000 3.203 589 V HA 0.831 4.951 4.120 0.001 0.000 0.305 589 V C 0.104 176.211 176.094 0.022 0.000 1.361 589 V CA -0.053 62.270 62.300 0.039 0.000 1.066 589 V CB 1.284 33.144 31.823 0.062 0.000 1.085 589 V HN 0.675 nan 8.190 nan 0.000 0.456 590 S N -0.978 114.734 115.700 0.020 0.000 2.702 590 S HA 0.451 4.922 4.470 0.001 0.000 0.257 590 S C 0.140 174.751 174.600 0.018 0.000 0.981 590 S CA -0.340 57.870 58.200 0.017 0.000 1.414 590 S CB 0.073 63.283 63.200 0.017 0.000 1.239 590 S HN 0.923 nan 8.310 nan 0.000 0.676 591 R N -0.001 120.507 120.500 0.013 0.000 2.854 591 R HA 0.599 4.940 4.340 0.001 0.000 0.271 591 R C 0.512 176.807 176.300 -0.008 0.000 0.994 591 R CA -0.624 55.484 56.100 0.014 0.000 0.945 591 R CB 1.372 31.678 30.300 0.010 0.000 1.194 591 R HN 0.151 nan 8.270 nan 0.000 0.476 592 I N 2.052 122.621 120.570 -0.002 0.000 2.546 592 I HA -0.197 3.973 4.170 0.001 0.000 0.255 592 I C 1.683 177.710 176.117 -0.151 0.000 1.163 592 I CA 1.469 62.746 61.300 -0.038 0.000 1.457 592 I CB -0.089 37.920 38.000 0.015 0.000 1.092 592 I HN 0.644 nan 8.210 nan 0.000 0.434 593 N N 0.487 119.072 118.700 -0.192 0.000 2.309 593 N HA -0.218 4.523 4.740 0.001 0.000 0.182 593 N C 1.410 176.748 175.510 -0.287 0.000 1.018 593 N CA 1.474 54.270 53.050 -0.424 0.000 0.876 593 N CB -0.589 37.723 38.487 -0.291 0.000 0.972 593 N HN 0.553 nan 8.380 nan 0.000 0.434 594 E N 0.611 120.711 120.200 -0.166 0.000 2.112 594 E HA -0.007 4.344 4.350 0.001 0.000 0.190 594 E C 2.044 178.590 176.600 -0.089 0.000 0.979 594 E CA 0.548 56.861 56.400 -0.146 0.000 0.814 594 E CB 0.057 29.715 29.700 -0.070 0.000 0.762 594 E HN 0.076 nan 8.360 nan 0.000 0.460 595 V N 1.788 121.672 119.914 -0.050 0.000 2.324 595 V HA -0.281 3.839 4.120 0.001 0.000 0.250 595 V C 2.283 178.349 176.094 -0.047 0.000 1.060 595 V CA 1.629 63.920 62.300 -0.014 0.000 1.042 595 V CB -0.423 31.384 31.823 -0.027 0.000 0.650 595 V HN 0.280 nan 8.190 nan 0.000 0.450 596 L N -0.710 120.428 121.223 -0.142 0.000 2.141 596 L HA -0.114 4.227 4.340 0.001 0.000 0.209 596 L C 2.580 179.369 176.870 -0.134 0.000 1.094 596 L CA 1.246 55.986 54.840 -0.166 0.000 0.763 596 L CB -0.500 41.366 42.059 -0.321 0.000 0.908 596 L HN 0.341 nan 8.230 nan 0.000 0.437 597 E N -0.702 119.396 120.200 -0.171 0.000 2.285 597 E HA -0.155 4.196 4.350 0.001 0.000 0.194 597 E C 1.635 178.177 176.600 -0.096 0.000 0.997 597 E CA 0.891 57.189 56.400 -0.169 0.000 0.845 597 E CB 0.125 29.660 29.700 -0.277 0.000 0.782 597 E HN 0.658 nan 8.360 nan 0.000 0.491 598 H N -1.204 117.841 119.070 -0.042 0.000 2.595 598 H HA -0.007 4.550 4.556 0.001 0.000 0.265 598 H C 2.008 177.338 175.328 0.002 0.000 0.953 598 H CA 0.642 56.678 56.048 -0.020 0.000 1.197 598 H CB 0.827 30.571 29.762 -0.031 0.000 1.438 598 H HN 0.036 nan 8.280 nan 0.000 0.531 599 V N -1.706 118.268 119.914 0.101 0.000 3.085 599 V HA 0.181 4.302 4.120 0.001 0.000 0.245 599 V C 0.744 176.940 176.094 0.169 0.000 1.114 599 V CA -0.037 62.318 62.300 0.092 0.000 1.108 599 V CB -0.018 31.823 31.823 0.030 0.000 0.798 599 V HN 0.046 nan 8.190 nan 0.000 0.471 600 L N 2.492 123.773 121.223 0.097 0.000 2.426 600 L HA 0.274 4.615 4.340 0.001 0.000 0.271 600 L C 0.697 177.613 176.870 0.076 0.000 1.169 600 L CA 0.177 55.066 54.840 0.081 0.000 0.836 600 L CB 0.615 42.667 42.059 -0.011 0.000 1.112 600 L HN 0.463 nan 8.230 nan 0.000 0.465 601 E N 2.600 122.771 120.200 -0.048 0.000 2.465 601 E HA -0.057 4.294 4.350 0.001 0.000 0.260 601 E C -0.698 175.761 176.600 -0.236 0.000 0.980 601 E CA -0.793 55.347 56.400 -0.433 0.000 0.927 601 E CB 0.576 29.902 29.700 -0.623 0.000 0.934 601 E HN 0.391 nan 8.360 nan 0.000 0.459 602 D N 2.925 123.191 120.400 -0.222 0.000 2.648 602 D HA 0.182 4.823 4.640 0.001 0.000 0.229 602 D C 0.308 176.536 176.300 -0.119 0.000 1.119 602 D CA 1.508 55.430 54.000 -0.130 0.000 0.850 602 D CB 0.887 41.629 40.800 -0.098 0.000 1.169 602 D HN 0.686 nan 8.370 nan 0.000 0.489 603 G N 0.845 109.599 108.800 -0.077 0.000 2.336 603 G HA2 0.012 3.973 3.960 0.001 0.000 0.286 603 G HA3 0.012 3.973 3.960 0.001 0.000 0.286 603 G C 0.419 175.295 174.900 -0.039 0.000 1.269 603 G CA -0.259 44.805 45.100 -0.059 0.000 0.873 603 G HN 0.360 nan 8.290 nan 0.000 0.494 604 K N 0.266 120.648 120.400 -0.030 0.000 2.002 604 K HA -0.010 4.310 4.320 0.001 0.000 0.209 604 K C 2.299 178.892 176.600 -0.012 0.000 1.048 604 K CA 1.569 57.845 56.287 -0.018 0.000 0.930 604 K CB -0.363 32.129 32.500 -0.014 0.000 0.714 604 K HN 0.393 nan 8.250 nan 0.000 0.438 605 K N 0.870 121.262 120.400 -0.013 0.000 2.063 605 K HA -0.182 4.139 4.320 0.001 0.000 0.208 605 K C 2.289 178.887 176.600 -0.004 0.000 1.048 605 K CA 1.418 57.703 56.287 -0.004 0.000 0.928 605 K CB -0.123 32.373 32.500 -0.007 0.000 0.713 605 K HN 0.161 nan 8.250 nan 0.000 0.442 606 K N 0.842 121.230 120.400 -0.021 0.000 2.097 606 K HA -0.156 4.165 4.320 0.001 0.000 0.206 606 K C 1.690 178.278 176.600 -0.020 0.000 1.049 606 K CA 1.366 57.636 56.287 -0.028 0.000 0.933 606 K CB 0.035 32.507 32.500 -0.048 0.000 0.717 606 K HN 0.049 nan 8.250 nan 0.000 0.442 607 N N 0.702 119.393 118.700 -0.016 0.000 2.244 607 N HA -0.152 4.589 4.740 0.001 0.000 0.183 607 N C 1.779 177.294 175.510 0.007 0.000 1.016 607 N CA 0.777 53.821 53.050 -0.011 0.000 0.866 607 N CB -0.167 38.314 38.487 -0.011 0.000 0.980 607 N HN 0.233 nan 8.380 nan 0.000 0.430 608 R N 0.842 121.351 120.500 0.015 0.000 2.100 608 R HA 0.058 4.398 4.340 0.001 0.000 0.220 608 R C 2.013 178.348 176.300 0.058 0.000 1.091 608 R CA 0.440 56.559 56.100 0.030 0.000 0.986 608 R CB -0.717 29.598 30.300 0.024 0.000 0.888 608 R HN 0.183 nan 8.270 nan 0.000 0.444 609 L N 0.855 122.115 121.223 0.062 0.000 2.046 609 L HA -0.116 4.225 4.340 0.001 0.000 0.208 609 L C 2.306 179.275 176.870 0.165 0.000 1.077 609 L CA 1.397 56.309 54.840 0.121 0.000 0.747 609 L CB -0.302 41.807 42.059 0.083 0.000 0.896 609 L HN 0.105 nan 8.230 nan 0.000 0.432 610 M N -0.641 118.992 119.600 0.055 0.000 2.117 610 M HA -0.160 4.321 4.480 0.001 0.000 0.262 610 M C 2.659 179.022 176.300 0.106 0.000 1.065 610 M CA 1.958 57.274 55.300 0.027 0.000 1.114 610 M CB -1.270 31.308 32.600 -0.035 0.000 1.361 610 M HN 0.562 nan 8.290 nan 0.000 0.408 611 S N -0.960 114.788 115.700 0.080 0.000 2.423 611 S HA -0.135 4.335 4.470 0.001 0.000 0.231 611 S C 1.956 176.612 174.600 0.092 0.000 1.014 611 S CA 1.072 59.315 58.200 0.071 0.000 0.965 611 S CB -0.340 62.884 63.200 0.041 0.000 0.785 611 S HN 0.390 nan 8.310 nan 0.000 0.495 612 K N 0.272 120.749 120.400 0.129 0.000 2.360 612 K HA 0.147 4.468 4.320 0.001 0.000 0.201 612 K C 0.396 176.967 176.600 -0.049 0.000 1.046 612 K CA 0.881 57.211 56.287 0.072 0.000 0.945 612 K CB -0.323 32.221 32.500 0.073 0.000 0.750 612 K HN 0.520 nan 8.250 nan 0.000 0.464 613 F N 1.567 121.437 119.950 -0.133 0.000 2.777 613 F HA 0.060 4.588 4.527 0.001 0.000 0.291 613 F C 0.888 176.564 175.800 -0.206 0.000 1.187 613 F CA -0.359 57.437 58.000 -0.341 0.000 1.406 613 F CB -0.077 38.706 39.000 -0.362 0.000 0.982 613 F HN -0.093 nan 8.300 nan 0.000 0.509 614 K N 0.000 120.420 120.400 0.034 0.000 2.780 614 K HA 0.000 4.321 4.320 0.001 0.000 0.191 614 K CA 0.000 56.314 56.287 0.046 0.000 0.838 614 K CB 0.000 32.526 32.500 0.043 0.000 1.064 614 K HN 0.000 nan 8.250 nan 0.000 0.543