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 1z0e_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 0.000 176.402 176.600 -0.330 0.000 0.988 417 K CA 0.000 56.080 56.287 -0.345 0.000 0.838 417 K CB 0.000 32.117 32.500 -0.638 0.000 1.064 418 L N 0.514 121.564 121.223 -0.290 0.000 2.418 418 L HA 0.306 4.647 4.340 0.001 0.000 0.218 418 L C 0.187 177.094 176.870 0.062 0.000 1.125 418 L CA 0.983 55.820 54.840 -0.006 0.000 0.835 418 L CB -1.043 41.147 42.059 0.217 0.000 0.953 418 L HN 0.699 nan 8.230 nan 0.000 0.454 419 F N -2.087 117.893 119.950 0.051 0.000 2.594 419 F HA 0.698 5.225 4.527 0.001 0.000 0.335 419 F C -0.102 175.706 175.800 0.013 0.000 1.058 419 F CA -1.766 56.252 58.000 0.031 0.000 0.981 419 F CB 0.560 39.575 39.000 0.025 0.000 1.289 419 F HN -0.348 nan 8.300 nan 0.000 0.490 420 I N 0.562 121.232 120.570 0.167 0.000 2.460 420 I HA 0.322 4.492 4.170 0.001 0.000 0.298 420 I C 0.523 176.736 176.117 0.159 0.000 0.989 420 I CA -0.583 60.766 61.300 0.082 0.000 1.173 420 I CB 2.352 40.379 38.000 0.044 0.000 1.338 420 I HN 0.903 nan 8.210 nan 0.000 0.456 421 T N -0.273 114.347 114.554 0.109 0.000 3.044 421 T HA 0.331 4.681 4.350 0.001 0.000 0.260 421 T C 0.210 174.925 174.700 0.024 0.000 1.019 421 T CA -0.158 62.006 62.100 0.106 0.000 0.921 421 T CB 0.186 69.137 68.868 0.139 0.000 1.053 421 T HN 0.662 nan 8.240 nan 0.000 0.533 422 E N -0.364 119.833 120.200 -0.004 0.000 2.407 422 E HA 0.486 4.837 4.350 0.001 0.000 0.279 422 E C -0.398 176.173 176.600 -0.048 0.000 1.012 422 E CA -0.252 56.127 56.400 -0.034 0.000 0.800 422 E CB 1.599 31.296 29.700 -0.004 0.000 1.276 422 E HN 0.471 nan 8.360 nan 0.000 0.452 423 G N 0.632 109.387 108.800 -0.074 0.000 2.796 423 G HA2 -0.248 3.713 3.960 0.001 0.000 0.571 423 G HA3 -0.248 3.713 3.960 0.001 0.000 0.571 423 G C -1.555 173.252 174.900 -0.155 0.000 1.370 423 G CA -0.360 44.732 45.100 -0.014 0.000 0.856 423 G HN 0.361 nan 8.290 nan 0.000 0.538 424 Y N 0.637 120.945 120.300 0.014 0.000 2.352 424 Y HA 0.631 5.182 4.550 0.001 0.000 0.339 424 Y C 0.473 176.379 175.900 0.011 0.000 0.992 424 Y CA -0.572 57.535 58.100 0.012 0.000 1.100 424 Y CB 2.124 40.589 38.460 0.009 0.000 1.192 424 Y HN 0.469 nan 8.280 nan 0.000 0.458 425 E N 2.337 122.613 120.200 0.126 0.000 2.275 425 E HA 0.293 4.644 4.350 0.001 0.000 0.270 425 E C -1.212 175.430 176.600 0.071 0.000 0.882 425 E CA -0.843 55.605 56.400 0.079 0.000 0.758 425 E CB 2.941 32.666 29.700 0.043 0.000 1.195 425 E HN 0.315 nan 8.360 nan 0.000 0.419 426 V N 1.554 121.503 119.914 0.058 0.000 2.529 426 V HA 0.242 4.363 4.120 0.001 0.000 0.292 426 V C 1.397 177.509 176.094 0.030 0.000 1.028 426 V CA 1.505 63.832 62.300 0.045 0.000 1.074 426 V CB 0.577 32.421 31.823 0.035 0.000 0.958 426 V HN 1.018 nan 8.190 nan 0.000 0.481 427 G N 4.428 113.243 108.800 0.026 0.000 2.143 427 G HA2 -0.269 3.692 3.960 0.001 0.000 0.248 427 G HA3 -0.269 3.692 3.960 0.001 0.000 0.248 427 G C 0.104 175.003 174.900 -0.001 0.000 0.991 427 G CA 0.421 45.529 45.100 0.012 0.000 0.689 427 G HN 0.709 nan 8.290 nan 0.000 0.522 428 R N -0.632 119.871 120.500 0.005 0.000 2.480 428 R HA 0.687 5.027 4.340 0.001 0.000 0.306 428 R C -0.719 175.577 176.300 -0.008 0.000 0.958 428 R CA -0.447 55.651 56.100 -0.003 0.000 0.861 428 R CB 2.030 32.337 30.300 0.011 0.000 1.171 428 R HN 0.203 nan 8.270 nan 0.000 0.445 429 V N 3.842 123.744 119.914 -0.020 0.000 2.760 429 V HA 0.360 4.480 4.120 0.001 0.000 0.309 429 V C -0.767 175.312 176.094 -0.026 0.000 1.077 429 V CA -1.170 61.115 62.300 -0.026 0.000 0.910 429 V CB 2.287 34.090 31.823 -0.032 0.000 1.008 429 V HN 0.729 nan 8.190 nan 0.000 0.424 430 N N 3.356 122.037 118.700 -0.032 0.000 2.415 430 N HA 0.320 5.060 4.740 0.001 0.000 0.250 430 N C 0.322 175.785 175.510 -0.078 0.000 1.127 430 N CA 0.259 53.277 53.050 -0.053 0.000 0.945 430 N CB 1.726 40.172 38.487 -0.068 0.000 1.196 430 N HN 0.942 nan 8.380 nan 0.000 0.499 431 G N 1.054 109.808 108.800 -0.076 0.000 2.535 431 G HA2 0.690 4.651 3.960 0.001 0.000 0.303 431 G HA3 0.690 4.651 3.960 0.001 0.000 0.303 431 G C -0.436 174.398 174.900 -0.111 0.000 1.237 431 G CA -0.452 44.603 45.100 -0.074 0.000 0.986 431 G HN 0.432 nan 8.290 nan 0.000 0.494 432 L N -0.452 120.712 121.223 -0.098 0.000 2.401 432 L HA 0.779 5.120 4.340 0.001 0.000 0.266 432 L C 0.133 176.947 176.870 -0.094 0.000 0.991 432 L CA -0.845 53.929 54.840 -0.110 0.000 0.818 432 L CB 2.185 44.182 42.059 -0.103 0.000 1.321 432 L HN 0.771 nan 8.230 nan 0.000 0.413 433 A N 1.373 124.134 122.820 -0.098 0.000 2.567 433 A HA 0.913 5.234 4.320 0.001 0.000 0.289 433 A C -1.274 176.275 177.584 -0.059 0.000 1.177 433 A CA -0.578 51.409 52.037 -0.083 0.000 0.694 433 A CB 2.110 21.042 19.000 -0.113 0.000 1.292 433 A HN 0.622 nan 8.150 nan 0.000 0.425 434 V N -0.659 119.228 119.914 -0.045 0.000 2.604 434 V HA 0.857 4.978 4.120 0.001 0.000 0.305 434 V C -0.437 175.649 176.094 -0.013 0.000 1.043 434 V CA -0.625 61.658 62.300 -0.028 0.000 0.888 434 V CB 1.025 32.832 31.823 -0.027 0.000 0.995 434 V HN 1.128 nan 8.190 nan 0.000 0.429 435 I N 2.191 122.760 120.570 -0.000 0.000 2.603 435 I HA 0.987 5.157 4.170 0.001 0.000 0.300 435 I C 0.834 176.953 176.117 0.004 0.000 1.017 435 I CA -0.170 61.138 61.300 0.012 0.000 1.098 435 I CB 1.500 39.519 38.000 0.032 0.000 1.279 435 I HN 1.297 nan 8.210 nan 0.000 0.437 436 G N 4.523 113.325 108.800 0.003 0.000 2.581 436 G HA2 -0.258 3.703 3.960 0.001 0.000 0.291 436 G HA3 -0.258 3.703 3.960 0.001 0.000 0.291 436 G C 0.345 175.242 174.900 -0.005 0.000 1.277 436 G CA 0.656 45.755 45.100 -0.001 0.000 0.959 436 G HN 0.857 nan 8.290 nan 0.000 0.554 437 E N 0.122 120.319 120.200 -0.006 0.000 2.539 437 E HA 0.122 4.472 4.350 0.001 0.000 0.215 437 E C 2.505 179.099 176.600 -0.009 0.000 0.965 437 E CA 0.798 57.193 56.400 -0.008 0.000 1.019 437 E CB 0.534 30.229 29.700 -0.008 0.000 1.059 437 E HN 0.503 nan 8.360 nan 0.000 0.496 438 S N 1.069 116.765 115.700 -0.008 0.000 2.341 438 S HA 0.164 4.635 4.470 0.001 0.000 0.216 438 S C 1.224 175.816 174.600 -0.012 0.000 1.034 438 S CA 0.159 58.354 58.200 -0.009 0.000 0.964 438 S CB 0.051 63.248 63.200 -0.005 0.000 0.882 438 S HN 0.146 nan 8.310 nan 0.000 0.469 439 A N 1.672 124.486 122.820 -0.010 0.000 2.305 439 A HA 0.726 5.047 4.320 0.001 0.000 0.322 439 A C 0.553 178.127 177.584 -0.018 0.000 1.187 439 A CA -0.334 51.696 52.037 -0.013 0.000 0.825 439 A CB 0.479 19.477 19.000 -0.004 0.000 1.164 439 A HN 0.543 nan 8.150 nan 0.000 0.498 440 G N 0.516 109.298 108.800 -0.031 0.000 2.606 440 G HA2 0.539 4.499 3.960 0.001 0.000 0.252 440 G HA3 0.539 4.499 3.960 0.001 0.000 0.252 440 G C -0.086 174.792 174.900 -0.036 0.000 1.206 440 G CA -0.063 45.012 45.100 -0.042 0.000 0.861 440 G HN 1.372 nan 8.290 nan 0.000 0.561 441 I N -2.131 118.409 120.570 -0.049 0.000 2.827 441 I HA 0.508 4.679 4.170 0.001 0.000 0.298 441 I C -0.524 175.525 176.117 -0.113 0.000 1.235 441 I CA -1.339 59.936 61.300 -0.041 0.000 1.021 441 I CB 2.051 40.080 38.000 0.048 0.000 1.259 441 I HN 0.270 nan 8.210 nan 0.000 0.427 442 V N 4.625 124.426 119.914 -0.188 0.000 2.637 442 V HA 0.121 4.241 4.120 0.001 0.000 0.296 442 V C -0.078 175.905 176.094 -0.185 0.000 1.046 442 V CA -0.089 62.033 62.300 -0.297 0.000 1.066 442 V CB 1.207 32.581 31.823 -0.749 0.000 0.968 442 V HN 0.524 nan 8.190 nan 0.000 0.483 443 L N 9.053 130.159 121.223 -0.194 0.000 2.408 443 L HA 0.550 4.891 4.340 0.001 0.000 0.257 443 L C -2.371 174.443 176.870 -0.093 0.000 1.053 443 L CA -2.171 52.520 54.840 -0.248 0.000 0.922 443 L CB 1.388 43.294 42.059 -0.255 0.000 1.261 443 L HN 0.400 nan 8.230 nan 0.000 0.458 444 P HA 0.257 nan 4.420 nan 0.000 0.276 444 P C -0.935 176.382 177.300 0.027 0.000 1.230 444 P CA -0.053 63.082 63.100 0.058 0.000 0.776 444 P CB 1.047 32.847 31.700 0.167 0.000 0.888 445 I N 3.684 124.227 120.570 -0.045 0.000 2.530 445 I HA 0.514 4.685 4.170 0.001 0.000 0.297 445 I C 0.367 176.419 176.117 -0.108 0.000 1.011 445 I CA -1.111 60.084 61.300 -0.175 0.000 1.107 445 I CB 1.809 39.673 38.000 -0.227 0.000 1.285 445 I HN 0.350 nan 8.210 nan 0.000 0.436 446 I N 3.638 124.129 120.570 -0.132 0.000 2.498 446 I HA 0.747 4.917 4.170 0.001 0.000 0.290 446 I C -0.771 175.292 176.117 -0.091 0.000 1.032 446 I CA -0.440 60.815 61.300 -0.075 0.000 1.073 446 I CB 1.804 39.786 38.000 -0.030 0.000 1.251 446 I HN 0.788 nan 8.210 nan 0.000 0.426 447 A N 6.460 129.248 122.820 -0.052 0.000 2.342 447 A HA 0.773 5.094 4.320 0.001 0.000 0.323 447 A C -1.020 176.574 177.584 0.016 0.000 1.125 447 A CA -0.444 51.578 52.037 -0.024 0.000 0.785 447 A CB 1.085 20.068 19.000 -0.028 0.000 1.221 447 A HN 0.797 nan 8.150 nan 0.000 0.463 448 E N 0.279 120.514 120.200 0.059 0.000 2.314 448 E HA 0.552 4.903 4.350 0.001 0.000 0.272 448 E C -1.137 175.568 176.600 0.176 0.000 0.884 448 E CA -0.875 55.574 56.400 0.082 0.000 0.753 448 E CB 2.648 32.366 29.700 0.030 0.000 1.213 448 E HN 0.731 nan 8.360 nan 0.000 0.432 449 V N -0.846 119.151 119.914 0.139 0.000 2.823 449 V HA 0.902 5.023 4.120 0.001 0.000 0.312 449 V C -0.571 175.608 176.094 0.142 0.000 1.072 449 V CA -0.522 61.871 62.300 0.155 0.000 0.937 449 V CB 1.708 33.575 31.823 0.074 0.000 1.013 449 V HN 0.821 nan 8.190 nan 0.000 0.430 450 T N 1.323 115.978 114.554 0.167 0.000 2.916 450 T HA 0.737 5.087 4.350 0.001 0.000 0.305 450 T C -3.222 171.530 174.700 0.088 0.000 1.119 450 T CA -2.014 60.163 62.100 0.127 0.000 1.008 450 T CB 1.799 70.777 68.868 0.183 0.000 1.129 450 T HN 0.644 nan 8.240 nan 0.000 0.480 451 P HA 0.138 nan 4.420 nan 0.000 0.267 451 P C 0.970 178.294 177.300 0.040 0.000 1.200 451 P CA -0.258 62.865 63.100 0.039 0.000 0.772 451 P CB 0.617 32.335 31.700 0.029 0.000 0.855 452 S N 4.173 119.888 115.700 0.025 0.000 2.446 452 S HA 0.019 4.490 4.470 0.001 0.000 0.225 452 S C 1.008 175.619 174.600 0.018 0.000 1.016 452 S CA 0.253 58.465 58.200 0.020 0.000 0.943 452 S CB -0.823 62.379 63.200 0.004 0.000 0.786 452 S HN 0.627 nan 8.310 nan 0.000 0.508 458 G N 1.273 110.065 108.800 -0.014 0.000 2.825 458 G HA2 0.323 4.283 3.960 0.001 0.000 0.241 458 G HA3 0.323 4.283 3.960 0.001 0.000 0.241 458 G C -0.506 174.373 174.900 -0.035 0.000 1.239 458 G CA 0.156 45.240 45.100 -0.027 0.000 0.859 458 G HN 0.359 nan 8.290 nan 0.000 0.598 459 R N -1.676 118.788 120.500 -0.060 0.000 2.710 459 R HA 0.464 4.804 4.340 0.001 0.000 0.270 459 R C -1.687 174.555 176.300 -0.097 0.000 1.021 459 R CA -0.842 55.220 56.100 -0.062 0.000 0.889 459 R CB 2.439 32.704 30.300 -0.059 0.000 1.243 459 R HN 0.367 nan 8.270 nan 0.000 0.464 460 V N 3.214 123.085 119.914 -0.071 0.000 2.409 460 V HA 0.458 4.579 4.120 0.001 0.000 0.291 460 V C -0.566 175.492 176.094 -0.059 0.000 1.020 460 V CA -0.626 61.629 62.300 -0.076 0.000 0.848 460 V CB 1.633 33.437 31.823 -0.031 0.000 0.990 460 V HN 0.502 nan 8.190 nan 0.000 0.430 461 I N 4.775 125.292 120.570 -0.087 0.000 2.330 461 I HA 0.786 4.957 4.170 0.001 0.000 0.289 461 I C 0.249 176.386 176.117 0.032 0.000 1.001 461 I CA 0.183 61.471 61.300 -0.021 0.000 1.193 461 I CB 1.561 39.557 38.000 -0.007 0.000 1.345 461 I HN 0.730 nan 8.210 nan 0.000 0.461 462 A N 4.051 126.909 122.820 0.063 0.000 2.574 462 A HA 0.888 5.209 4.320 0.001 0.000 0.297 462 A C -0.376 177.281 177.584 0.122 0.000 1.062 462 A CA -0.496 51.607 52.037 0.109 0.000 0.686 462 A CB 1.600 20.684 19.000 0.141 0.000 1.285 462 A HN 0.584 nan 8.150 nan 0.000 0.403 463 T N -1.376 113.269 114.554 0.152 0.000 2.858 463 T HA 0.935 5.286 4.350 0.001 0.000 0.285 463 T C 0.677 175.459 174.700 0.137 0.000 1.052 463 T CA 0.189 62.362 62.100 0.120 0.000 1.009 463 T CB 1.091 70.017 68.868 0.095 0.000 1.241 463 T HN 2.753 nan 8.240 nan 0.000 0.542 464 G N 1.142 109.992 108.800 0.083 0.000 2.693 464 G HA2 -0.183 3.777 3.960 0.001 0.000 0.226 464 G HA3 -0.183 3.777 3.960 0.001 0.000 0.226 464 G C 0.556 175.464 174.900 0.014 0.000 1.354 464 G CA 0.049 45.181 45.100 0.055 0.000 0.873 464 G HN 1.039 nan 8.290 nan 0.000 0.562 465 R N -0.195 120.289 120.500 -0.027 0.000 2.236 465 R HA 0.130 4.471 4.340 0.001 0.000 0.208 465 R C 2.002 178.235 176.300 -0.113 0.000 1.036 465 R CA 1.426 57.493 56.100 -0.055 0.000 1.001 465 R CB -0.264 30.011 30.300 -0.043 0.000 0.896 465 R HN 0.506 nan 8.270 nan 0.000 0.464 466 L N 2.177 123.258 121.223 -0.237 0.000 2.667 466 L HA 0.125 4.466 4.340 0.001 0.000 0.232 466 L C 2.331 179.123 176.870 -0.129 0.000 1.138 466 L CA -0.100 54.515 54.840 -0.375 0.000 0.921 466 L CB 0.066 41.489 42.059 -1.061 0.000 1.180 466 L HN 0.127 nan 8.230 nan 0.000 0.487 467 Q N 0.590 120.414 119.800 0.040 0.000 2.181 467 Q HA -0.287 4.054 4.340 0.001 0.000 0.205 467 Q C 1.736 177.802 176.000 0.110 0.000 0.980 467 Q CA 2.016 57.916 55.803 0.161 0.000 0.862 467 Q CB -0.229 28.581 28.738 0.119 0.000 0.905 467 Q HN 0.477 nan 8.270 nan 0.000 0.429 468 E N 1.014 121.245 120.200 0.053 0.000 2.106 468 E HA -0.154 4.197 4.350 0.001 0.000 0.192 468 E C 1.747 178.380 176.600 0.054 0.000 0.984 468 E CA 0.906 57.331 56.400 0.042 0.000 0.806 468 E CB -0.107 29.605 29.700 0.020 0.000 0.750 468 E HN 0.364 nan 8.360 nan 0.000 0.458 469 I N 1.193 121.798 120.570 0.057 0.000 2.208 469 I HA -0.195 3.976 4.170 0.001 0.000 0.245 469 I C 2.267 178.467 176.117 0.138 0.000 1.097 469 I CA 1.324 62.671 61.300 0.079 0.000 1.363 469 I CB -1.519 36.505 38.000 0.040 0.000 1.051 469 I HN 0.266 nan 8.210 nan 0.000 0.413 470 A N 0.541 123.495 122.820 0.223 0.000 1.851 470 A HA -0.237 4.083 4.320 0.001 0.000 0.216 470 A C 2.500 180.138 177.584 0.090 0.000 1.195 470 A CA 1.770 53.918 52.037 0.185 0.000 0.622 470 A CB -0.647 18.483 19.000 0.216 0.000 0.831 470 A HN 0.343 nan 8.150 nan 0.000 0.444 471 R N -0.790 119.757 120.500 0.078 0.000 2.083 471 R HA -0.184 4.157 4.340 0.001 0.000 0.237 471 R C 2.363 178.685 176.300 0.038 0.000 1.137 471 R CA 1.640 57.767 56.100 0.045 0.000 0.951 471 R CB -0.398 29.925 30.300 0.039 0.000 0.851 471 R HN 0.799 nan 8.270 nan 0.000 0.434 472 E N 0.527 120.753 120.200 0.042 0.000 2.051 472 E HA -0.197 4.154 4.350 0.001 0.000 0.192 472 E C 1.996 178.618 176.600 0.036 0.000 0.991 472 E CA 1.188 57.609 56.400 0.035 0.000 0.799 472 E CB -0.038 29.681 29.700 0.033 0.000 0.748 472 E HN 0.369 nan 8.360 nan 0.000 0.449 473 A N 0.480 123.326 122.820 0.044 0.000 1.883 473 A HA -0.165 4.156 4.320 0.001 0.000 0.217 473 A C 2.419 180.024 177.584 0.034 0.000 1.186 473 A CA 1.602 53.663 52.037 0.040 0.000 0.624 473 A CB -0.772 18.254 19.000 0.044 0.000 0.822 473 A HN 0.235 nan 8.150 nan 0.000 0.444 474 V N -0.433 119.498 119.914 0.029 0.000 2.343 474 V HA -0.323 3.797 4.120 0.001 0.000 0.247 474 V C 2.589 178.699 176.094 0.026 0.000 1.051 474 V CA 2.366 64.680 62.300 0.023 0.000 1.036 474 V CB -0.673 31.157 31.823 0.010 0.000 0.654 474 V HN 0.707 nan 8.190 nan 0.000 0.451 475 M N 0.415 120.030 119.600 0.025 0.000 2.108 475 M HA -0.221 4.260 4.480 0.001 0.000 0.261 475 M C 1.955 178.273 176.300 0.031 0.000 1.066 475 M CA 2.126 57.440 55.300 0.023 0.000 1.107 475 M CB -0.305 32.308 32.600 0.021 0.000 1.356 475 M HN 0.354 nan 8.290 nan 0.000 0.406 476 N N -0.529 118.193 118.700 0.037 0.000 2.216 476 N HA -0.103 4.638 4.740 0.001 0.000 0.183 476 N C 1.518 177.066 175.510 0.064 0.000 1.017 476 N CA 1.150 54.228 53.050 0.046 0.000 0.861 476 N CB -0.438 38.075 38.487 0.043 0.000 0.986 476 N HN 0.249 nan 8.380 nan 0.000 0.428 477 V N 0.155 120.107 119.914 0.064 0.000 2.871 477 V HA -0.050 4.070 4.120 0.001 0.000 0.256 477 V C 1.784 177.931 176.094 0.089 0.000 1.082 477 V CA 1.063 63.415 62.300 0.086 0.000 1.105 477 V CB -0.375 31.491 31.823 0.072 0.000 0.713 477 V HN 0.217 nan 8.190 nan 0.000 0.473 478 S N 0.511 116.247 115.700 0.059 0.000 2.356 478 S HA -0.160 4.311 4.470 0.001 0.000 0.223 478 S C 2.180 176.806 174.600 0.043 0.000 1.032 478 S CA 1.498 59.724 58.200 0.044 0.000 1.005 478 S CB -0.436 62.779 63.200 0.026 0.000 0.867 478 S HN 0.753 nan 8.310 nan 0.000 0.449 479 A N 1.659 124.506 122.820 0.045 0.000 1.877 479 A HA -0.062 4.258 4.320 0.001 0.000 0.216 479 A C 2.196 179.811 177.584 0.051 0.000 1.186 479 A CA 1.590 53.646 52.037 0.031 0.000 0.620 479 A CB -0.733 18.289 19.000 0.036 0.000 0.822 479 A HN 0.630 nan 8.150 nan 0.000 0.443 480 I N -1.944 118.704 120.570 0.129 0.000 2.353 480 I HA -0.110 4.060 4.170 0.001 0.000 0.248 480 I C 2.070 178.338 176.117 0.250 0.000 1.119 480 I CA 1.260 62.720 61.300 0.268 0.000 1.417 480 I CB -0.174 38.056 38.000 0.382 0.000 1.078 480 I HN 0.282 nan 8.210 nan 0.000 0.421 481 I N 1.505 122.178 120.570 0.172 0.000 2.163 481 I HA -0.286 3.884 4.170 0.001 0.000 0.243 481 I C 2.690 178.814 176.117 0.012 0.000 1.085 481 I CA 1.728 63.095 61.300 0.111 0.000 1.347 481 I CB -0.522 37.539 38.000 0.101 0.000 1.044 481 I HN 0.311 nan 8.210 nan 0.000 0.408 482 K N 1.445 121.839 120.400 -0.011 0.000 2.103 482 K HA -0.224 4.096 4.320 0.001 0.000 0.204 482 K C 2.186 178.708 176.600 -0.129 0.000 1.052 482 K CA 1.356 57.610 56.287 -0.055 0.000 0.945 482 K CB 0.022 32.496 32.500 -0.043 0.000 0.722 482 K HN 0.142 nan 8.250 nan 0.000 0.443 483 K N -0.476 119.807 120.400 -0.196 0.000 2.057 483 K HA -0.160 4.161 4.320 0.001 0.000 0.207 483 K C 1.452 177.701 176.600 -0.586 0.000 1.049 483 K CA 1.562 57.595 56.287 -0.422 0.000 0.931 483 K CB -0.054 32.085 32.500 -0.602 0.000 0.714 483 K HN 0.152 nan 8.250 nan 0.000 0.440 484 Y N -0.792 119.363 120.300 -0.242 0.000 2.509 484 Y HA 0.041 4.592 4.550 0.001 0.000 0.270 484 Y C 2.272 177.967 175.900 -0.342 0.000 1.103 484 Y CA 1.006 58.869 58.100 -0.395 0.000 1.278 484 Y CB 0.606 38.551 38.460 -0.859 0.000 1.087 484 Y HN 0.278 nan 8.280 nan 0.000 0.542 485 T N -5.595 108.872 114.554 -0.145 0.000 2.987 485 T HA 0.463 4.814 4.350 0.001 0.000 0.248 485 T C 1.880 176.543 174.700 -0.063 0.000 0.997 485 T CA 0.760 62.805 62.100 -0.092 0.000 1.013 485 T CB 0.333 69.168 68.868 -0.055 0.000 1.077 485 T HN 0.316 nan 8.240 nan 0.000 0.483 486 G N 2.024 110.783 108.800 -0.069 0.000 2.358 486 G HA2 -0.229 3.732 3.960 0.001 0.000 0.224 486 G HA3 -0.229 3.732 3.960 0.001 0.000 0.224 486 G C 0.289 175.171 174.900 -0.030 0.000 1.073 486 G CA -0.123 44.947 45.100 -0.049 0.000 0.635 486 G HN 0.645 nan 8.290 nan 0.000 0.509 487 R N 1.901 122.391 120.500 -0.016 0.000 2.481 487 R HA 0.114 4.455 4.340 0.001 0.000 0.291 487 R C -0.750 175.548 176.300 -0.003 0.000 0.934 487 R CA 0.630 56.729 56.100 -0.002 0.000 1.116 487 R CB 0.202 30.510 30.300 0.014 0.000 0.895 487 R HN 0.445 nan 8.270 nan 0.000 0.410 488 D N 4.007 124.406 120.400 -0.003 0.000 2.453 488 D HA 0.092 4.732 4.640 0.001 0.000 0.238 488 D C 1.042 177.343 176.300 0.002 0.000 1.088 488 D CA -0.483 53.514 54.000 -0.004 0.000 0.854 488 D CB 0.736 41.531 40.800 -0.009 0.000 1.076 488 D HN 0.576 nan 8.370 nan 0.000 0.533 489 I N 1.538 122.111 120.570 0.005 0.000 3.735 489 I HA 0.023 4.194 4.170 0.001 0.000 0.310 489 I C 1.475 177.591 176.117 -0.002 0.000 1.270 489 I CA 0.063 61.367 61.300 0.006 0.000 1.207 489 I CB 0.019 38.027 38.000 0.014 0.000 1.013 489 I HN 0.144 nan 8.210 nan 0.000 0.452 490 S N 1.146 116.844 115.700 -0.003 0.000 2.474 490 S HA -0.065 4.405 4.470 0.001 0.000 0.235 490 S C 1.367 175.963 174.600 -0.006 0.000 0.997 490 S CA 0.778 58.974 58.200 -0.006 0.000 0.949 490 S CB -0.665 62.531 63.200 -0.006 0.000 0.766 490 S HN 0.601 nan 8.310 nan 0.000 0.517 491 N N 0.885 119.584 118.700 -0.003 0.000 2.461 491 N HA 0.282 5.022 4.740 0.001 0.000 0.188 491 N C -0.146 175.365 175.510 0.002 0.000 1.134 491 N CA 0.424 53.474 53.050 -0.000 0.000 0.878 491 N CB -0.030 38.458 38.487 0.002 0.000 0.972 491 N HN 0.539 nan 8.380 nan 0.000 0.456 492 M N -0.003 119.595 119.600 -0.003 0.000 2.591 492 M HA 0.260 4.740 4.480 0.001 0.000 0.306 492 M C -1.164 175.117 176.300 -0.033 0.000 1.190 492 M CA -0.818 54.481 55.300 -0.002 0.000 0.889 492 M CB 2.348 34.952 32.600 0.007 0.000 1.728 492 M HN -0.256 nan 8.290 nan 0.000 0.458 493 D N 1.824 122.195 120.400 -0.048 0.000 2.249 493 D HA 0.379 5.020 4.640 0.001 0.000 0.246 493 D C -0.955 175.180 176.300 -0.276 0.000 1.114 493 D CA -0.101 53.790 54.000 -0.183 0.000 0.854 493 D CB 1.836 42.497 40.800 -0.231 0.000 1.132 493 D HN 0.162 nan 8.370 nan 0.000 0.461 494 V N 4.165 123.907 119.914 -0.287 0.000 2.370 494 V HA 0.160 4.281 4.120 0.001 0.000 0.283 494 V C -0.088 175.848 176.094 -0.264 0.000 1.023 494 V CA -0.605 61.590 62.300 -0.175 0.000 0.857 494 V CB 1.195 32.974 31.823 -0.073 0.000 0.985 494 V HN 0.474 nan 8.190 nan 0.000 0.443 495 H N 5.909 124.973 119.070 -0.010 0.000 2.551 495 H HA 0.564 5.121 4.556 0.001 0.000 0.321 495 H C -0.699 174.608 175.328 -0.035 0.000 1.028 495 H CA -0.308 55.733 56.048 -0.012 0.000 1.215 495 H CB 1.955 31.713 29.762 -0.007 0.000 1.414 495 H HN 0.448 nan 8.280 nan 0.000 0.480 496 I N 3.382 123.978 120.570 0.043 0.000 2.498 496 I HA 0.218 4.388 4.170 0.001 0.000 0.290 496 I C -0.436 175.630 176.117 -0.084 0.000 1.032 496 I CA -0.601 60.659 61.300 -0.066 0.000 1.073 496 I CB 2.231 40.148 38.000 -0.138 0.000 1.251 496 I HN 0.392 nan 8.210 nan 0.000 0.426 497 Q N 5.152 124.861 119.800 -0.152 0.000 2.375 497 Q HA 0.524 4.865 4.340 0.001 0.000 0.271 497 Q C -1.476 174.352 176.000 -0.286 0.000 1.074 497 Q CA -0.790 54.952 55.803 -0.102 0.000 0.808 497 Q CB 2.980 31.736 28.738 0.030 0.000 1.327 497 Q HN 0.378 nan 8.270 nan 0.000 0.441 498 F N 0.889 120.900 119.950 0.102 0.000 2.438 498 F HA 0.206 4.733 4.527 0.001 0.000 0.356 498 F C 0.245 176.190 175.800 0.242 0.000 1.099 498 F CA -0.796 57.286 58.000 0.136 0.000 1.185 498 F CB 0.738 39.827 39.000 0.148 0.000 1.115 498 F HN 0.179 nan 8.300 nan 0.000 0.526 499 V N 4.231 124.356 119.914 0.350 0.000 2.405 499 V HA 0.650 4.771 4.120 0.001 0.000 0.264 499 V C 0.587 176.928 176.094 0.412 0.000 1.048 499 V CA 0.170 62.642 62.300 0.287 0.000 0.966 499 V CB -0.055 31.877 31.823 0.183 0.000 1.015 499 V HN 1.100 nan 8.190 nan 0.000 0.477 500 G N 3.994 112.931 108.800 0.228 0.000 2.422 500 G HA2 0.053 4.013 3.960 0.001 0.000 0.607 500 G HA3 0.053 4.013 3.960 0.001 0.000 0.607 500 G C -0.406 174.345 174.900 -0.249 0.000 1.270 500 G CA -0.228 44.835 45.100 -0.061 0.000 0.992 500 G HN 0.946 nan 8.290 nan 0.000 0.499 501 T N -0.894 113.271 114.554 -0.648 0.000 2.861 501 T HA 0.704 5.054 4.350 0.001 0.000 0.287 501 T C -1.299 172.953 174.700 -0.747 0.000 1.003 501 T CA -0.407 61.417 62.100 -0.459 0.000 0.977 501 T CB 1.181 69.940 68.868 -0.181 0.000 0.996 501 T HN 0.879 nan 8.240 nan 0.000 0.448 502 Y N 2.752 123.039 120.300 -0.021 0.000 2.584 502 Y HA 0.347 4.897 4.550 0.001 0.000 0.358 502 Y C 0.542 176.403 175.900 -0.064 0.000 1.028 502 Y CA -0.965 57.107 58.100 -0.047 0.000 1.148 502 Y CB 0.801 39.209 38.460 -0.086 0.000 1.126 502 Y HN 0.490 nan 8.280 nan 0.000 0.658 503 E N 0.686 120.893 120.200 0.012 0.000 2.313 503 E HA 0.289 4.640 4.350 0.001 0.000 0.276 503 E C 0.992 177.599 176.600 0.013 0.000 1.031 503 E CA 0.582 56.983 56.400 0.001 0.000 0.857 503 E CB 1.552 31.240 29.700 -0.020 0.000 1.040 503 E HN 0.853 nan 8.360 nan 0.000 0.408 504 G N 2.097 110.900 108.800 0.005 0.000 2.189 504 G HA2 -0.282 3.678 3.960 0.001 0.000 0.267 504 G HA3 -0.282 3.678 3.960 0.001 0.000 0.267 504 G C 0.309 175.215 174.900 0.010 0.000 0.975 504 G CA 0.361 45.464 45.100 0.005 0.000 0.644 504 G HN 0.383 nan 8.290 nan 0.000 0.537 505 V N 0.457 120.383 119.914 0.019 0.000 2.439 505 V HA 0.584 4.705 4.120 0.001 0.000 0.282 505 V C 0.303 176.379 176.094 -0.030 0.000 1.039 505 V CA -0.317 61.992 62.300 0.014 0.000 0.913 505 V CB 1.748 33.611 31.823 0.067 0.000 0.983 505 V HN 0.403 nan 8.190 nan 0.000 0.460 506 E N 2.977 123.154 120.200 -0.039 0.000 2.145 506 E HA 0.607 4.958 4.350 0.001 0.000 0.270 506 E C 0.286 176.847 176.600 -0.066 0.000 0.906 506 E CA -0.277 56.093 56.400 -0.051 0.000 0.761 506 E CB 1.511 31.190 29.700 -0.034 0.000 1.116 506 E HN 0.802 nan 8.360 nan 0.000 0.408 507 G N 2.957 111.707 108.800 -0.083 0.000 2.531 507 G HA2 0.229 4.190 3.960 0.001 0.000 0.281 507 G HA3 0.229 4.190 3.960 0.001 0.000 0.281 507 G C -0.608 174.265 174.900 -0.044 0.000 1.382 507 G CA -0.471 44.582 45.100 -0.078 0.000 1.045 507 G HN 0.596 nan 8.290 nan 0.000 0.533 508 D N -0.462 119.923 120.400 -0.026 0.000 2.252 508 D HA 0.377 5.018 4.640 0.001 0.000 0.245 508 D C -0.071 176.229 176.300 0.000 0.000 1.009 508 D CA -0.271 53.721 54.000 -0.014 0.000 0.870 508 D CB 1.820 42.612 40.800 -0.014 0.000 1.251 508 D HN 0.182 nan 8.370 nan 0.000 0.460 509 S N 0.224 115.924 115.700 0.000 0.000 2.573 509 S HA 0.150 4.621 4.470 0.001 0.000 0.297 509 S C 0.783 175.392 174.600 0.016 0.000 1.280 509 S CA 0.365 58.570 58.200 0.008 0.000 1.061 509 S CB 0.190 63.393 63.200 0.005 0.000 0.812 509 S HN 0.624 nan 8.310 nan 0.000 0.500 510 A N 3.510 126.345 122.820 0.025 0.000 2.550 510 A HA -0.165 4.156 4.320 0.001 0.000 0.298 510 A C 0.854 178.455 177.584 0.027 0.000 1.485 510 A CA 0.844 52.899 52.037 0.030 0.000 0.780 510 A CB -2.048 16.968 19.000 0.026 0.000 1.045 510 A HN 1.223 nan 8.150 nan 0.000 0.423 511 S N -0.645 115.076 115.700 0.034 0.000 2.593 511 S HA 0.196 4.667 4.470 0.001 0.000 0.300 511 S C 1.487 176.099 174.600 0.019 0.000 1.267 511 S CA 0.146 58.363 58.200 0.028 0.000 1.065 511 S CB -0.213 63.018 63.200 0.051 0.000 0.807 511 S HN 1.364 nan 8.310 nan 0.000 0.499 512 I N 3.445 124.017 120.570 0.003 0.000 2.546 512 I HA -0.036 4.135 4.170 0.001 0.000 0.255 512 I C 2.123 178.233 176.117 -0.012 0.000 1.163 512 I CA 1.286 62.583 61.300 -0.006 0.000 1.457 512 I CB -0.867 37.122 38.000 -0.018 0.000 1.092 512 I HN 0.716 nan 8.210 nan 0.000 0.434 513 S N 2.112 117.804 115.700 -0.013 0.000 2.383 513 S HA -0.079 4.391 4.470 0.001 0.000 0.227 513 S C 1.970 176.555 174.600 -0.025 0.000 1.026 513 S CA 1.064 59.252 58.200 -0.021 0.000 0.981 513 S CB -0.932 62.252 63.200 -0.026 0.000 0.818 513 S HN 0.569 nan 8.310 nan 0.000 0.472 514 I N 2.521 123.083 120.570 -0.013 0.000 2.142 514 I HA -0.147 4.024 4.170 0.001 0.000 0.240 514 I C 3.168 179.273 176.117 -0.020 0.000 1.078 514 I CA 1.199 62.480 61.300 -0.032 0.000 1.343 514 I CB -0.886 37.116 38.000 0.002 0.000 1.046 514 I HN 0.415 nan 8.210 nan 0.000 0.405 515 A N 0.644 123.464 122.820 0.000 0.000 1.892 515 A HA -0.255 4.065 4.320 0.001 0.000 0.218 515 A C 2.387 179.974 177.584 0.005 0.000 1.188 515 A CA 2.752 54.795 52.037 0.010 0.000 0.631 515 A CB -1.316 17.697 19.000 0.021 0.000 0.822 515 A HN 0.437 nan 8.150 nan 0.000 0.447 516 T N 0.355 114.903 114.554 -0.009 0.000 2.699 516 T HA -0.107 4.244 4.350 0.001 0.000 0.268 516 T C 2.179 176.875 174.700 -0.006 0.000 1.036 516 T CA 1.834 63.926 62.100 -0.014 0.000 1.147 516 T CB -0.529 68.325 68.868 -0.023 0.000 0.862 516 T HN 0.656 nan 8.240 nan 0.000 0.446 517 A N 1.008 123.818 122.820 -0.015 0.000 1.877 517 A HA -0.060 4.261 4.320 0.001 0.000 0.216 517 A C 2.621 180.202 177.584 -0.004 0.000 1.186 517 A CA 1.561 53.587 52.037 -0.018 0.000 0.620 517 A CB -1.084 17.886 19.000 -0.050 0.000 0.822 517 A HN 0.353 nan 8.150 nan 0.000 0.443 518 V N 0.259 120.171 119.914 -0.003 0.000 2.287 518 V HA -0.312 3.808 4.120 0.001 0.000 0.248 518 V C 2.441 178.555 176.094 0.033 0.000 1.053 518 V CA 2.205 64.513 62.300 0.013 0.000 1.027 518 V CB -0.806 31.025 31.823 0.014 0.000 0.646 518 V HN 0.572 nan 8.190 nan 0.000 0.447 519 I N 0.049 120.644 120.570 0.041 0.000 2.127 519 I HA -0.291 3.880 4.170 0.001 0.000 0.241 519 I C 2.782 178.931 176.117 0.053 0.000 1.075 519 I CA 1.965 63.303 61.300 0.064 0.000 1.334 519 I CB -0.571 37.471 38.000 0.070 0.000 1.040 519 I HN 0.338 nan 8.210 nan 0.000 0.405 520 S N 0.352 116.074 115.700 0.037 0.000 2.380 520 S HA -0.300 4.170 4.470 0.001 0.000 0.229 520 S C 2.126 176.747 174.600 0.036 0.000 1.043 520 S CA 1.863 60.085 58.200 0.036 0.000 1.038 520 S CB -0.289 62.930 63.200 0.031 0.000 0.872 520 S HN 0.506 nan 8.310 nan 0.000 0.456 521 A N 0.816 123.655 122.820 0.032 0.000 1.897 521 A HA 0.126 4.447 4.320 0.001 0.000 0.215 521 A C 2.181 179.787 177.584 0.036 0.000 1.181 521 A CA 1.232 53.288 52.037 0.032 0.000 0.620 521 A CB -0.682 18.337 19.000 0.031 0.000 0.821 521 A HN 0.603 nan 8.150 nan 0.000 0.443 522 I N -0.272 120.323 120.570 0.041 0.000 2.179 522 I HA -0.195 3.975 4.170 0.001 0.000 0.242 522 I C 2.186 178.329 176.117 0.043 0.000 1.088 522 I CA 1.291 62.616 61.300 0.043 0.000 1.357 522 I CB -0.182 37.848 38.000 0.049 0.000 1.051 522 I HN 0.285 nan 8.210 nan 0.000 0.409 523 E N 0.534 120.763 120.200 0.050 0.000 2.371 523 E HA 0.007 4.357 4.350 0.001 0.000 0.194 523 E C 1.380 178.002 176.600 0.036 0.000 1.012 523 E CA 0.786 57.215 56.400 0.048 0.000 0.860 523 E CB -0.093 29.645 29.700 0.064 0.000 0.811 523 E HN 0.534 nan 8.360 nan 0.000 0.502 524 G N 1.991 110.811 108.800 0.034 0.000 2.272 524 G HA2 -0.276 3.685 3.960 0.001 0.000 0.280 524 G HA3 -0.276 3.685 3.960 0.001 0.000 0.280 524 G C 0.066 174.982 174.900 0.025 0.000 1.067 524 G CA 0.354 45.471 45.100 0.027 0.000 0.902 524 G HN 0.215 nan 8.290 nan 0.000 0.500 525 I N 0.427 121.016 120.570 0.032 0.000 2.406 525 I HA 0.368 4.539 4.170 0.001 0.000 0.290 525 I C -2.174 173.973 176.117 0.050 0.000 0.999 525 I CA -2.819 58.499 61.300 0.029 0.000 1.124 525 I CB 2.364 40.380 38.000 0.027 0.000 1.289 525 I HN -0.133 nan 8.210 nan 0.000 0.441 526 P HA 0.144 nan 4.420 nan 0.000 0.271 526 P C -0.699 176.731 177.300 0.217 0.000 1.218 526 P CA -0.221 62.957 63.100 0.130 0.000 0.780 526 P CB 0.813 32.597 31.700 0.141 0.000 0.901 527 V N 2.496 122.519 119.914 0.181 0.000 2.532 527 V HA 0.186 4.307 4.120 0.001 0.000 0.295 527 V C 0.295 176.389 176.094 0.000 0.000 1.041 527 V CA -0.484 61.891 62.300 0.124 0.000 0.926 527 V CB 1.507 33.352 31.823 0.038 0.000 0.992 527 V HN 0.506 nan 8.190 nan 0.000 0.457 528 D N 3.363 123.663 120.400 -0.167 0.000 2.382 528 D HA 0.056 4.697 4.640 0.001 0.000 0.259 528 D C 0.924 177.048 176.300 -0.292 0.000 1.224 528 D CA 0.132 53.775 54.000 -0.595 0.000 0.894 528 D CB 1.300 41.847 40.800 -0.421 0.000 1.127 528 D HN 0.444 nan 8.370 nan 0.000 0.487 529 Q N 1.944 121.574 119.800 -0.283 0.000 2.389 529 Q HA -0.067 4.273 4.340 0.001 0.000 0.204 529 Q C 1.742 177.687 176.000 -0.092 0.000 0.944 529 Q CA 0.441 56.170 55.803 -0.122 0.000 0.908 529 Q CB -0.120 28.580 28.738 -0.062 0.000 1.002 529 Q HN 0.601 nan 8.270 nan 0.000 0.493 530 S N -0.680 114.941 115.700 -0.130 0.000 2.522 530 S HA 0.038 4.509 4.470 0.001 0.000 0.227 530 S C 0.881 175.439 174.600 -0.070 0.000 0.986 530 S CA -0.188 57.965 58.200 -0.079 0.000 0.929 530 S CB 0.023 63.178 63.200 -0.075 0.000 0.769 530 S HN 0.009 nan 8.310 nan 0.000 0.529 531 V N 2.385 122.250 119.914 -0.082 0.000 2.311 531 V HA 0.734 4.855 4.120 0.001 0.000 0.275 531 V C 0.585 176.636 176.094 -0.073 0.000 1.022 531 V CA -0.756 61.503 62.300 -0.069 0.000 0.830 531 V CB 0.195 31.985 31.823 -0.054 0.000 1.012 531 V HN 0.535 nan 8.190 nan 0.000 0.452 532 A N 6.709 129.480 122.820 -0.083 0.000 2.296 532 A HA 0.944 5.265 4.320 0.001 0.000 0.264 532 A C -0.101 177.434 177.584 -0.081 0.000 1.097 532 A CA -0.342 51.640 52.037 -0.092 0.000 0.811 532 A CB 0.707 19.637 19.000 -0.117 0.000 1.072 532 A HN 1.150 nan 8.150 nan 0.000 0.495 533 M N -0.372 119.182 119.600 -0.077 0.000 2.471 533 M HA 0.669 5.150 4.480 0.001 0.000 0.284 533 M C -0.940 175.323 176.300 -0.062 0.000 1.203 533 M CA -0.347 54.912 55.300 -0.068 0.000 0.915 533 M CB 1.930 34.496 32.600 -0.057 0.000 1.734 533 M HN 0.661 nan 8.290 nan 0.000 0.485 534 T N 0.727 115.247 114.554 -0.057 0.000 2.916 534 T HA 0.947 5.298 4.350 0.001 0.000 0.305 534 T C -0.818 173.859 174.700 -0.039 0.000 1.119 534 T CA 0.304 62.376 62.100 -0.047 0.000 1.008 534 T CB 1.967 70.803 68.868 -0.052 0.000 1.129 534 T HN 1.494 nan 8.240 nan 0.000 0.480 535 G N 1.736 110.519 108.800 -0.029 0.000 2.384 535 G HA2 0.451 4.411 3.960 0.001 0.000 0.300 535 G HA3 0.451 4.411 3.960 0.001 0.000 0.300 535 G C -1.398 173.494 174.900 -0.012 0.000 1.582 535 G CA -0.670 44.417 45.100 -0.022 0.000 0.875 535 G HN 0.767 nan 8.290 nan 0.000 0.628 536 S N -0.276 115.420 115.700 -0.008 0.000 2.462 536 S HA 0.592 5.063 4.470 0.001 0.000 0.294 536 S C -0.292 174.311 174.600 0.005 0.000 1.144 536 S CA -0.533 57.668 58.200 0.001 0.000 1.088 536 S CB 1.569 64.770 63.200 0.002 0.000 1.009 536 S HN 0.799 nan 8.310 nan 0.000 0.484 537 L N 4.330 125.560 121.223 0.012 0.000 2.257 537 L HA 0.457 4.797 4.340 0.001 0.000 0.290 537 L C 0.397 177.283 176.870 0.027 0.000 1.044 537 L CA -0.009 54.842 54.840 0.019 0.000 0.810 537 L CB 0.787 42.861 42.059 0.023 0.000 1.193 537 L HN 0.720 nan 8.230 nan 0.000 0.425 538 S N 3.421 119.139 115.700 0.030 0.000 2.603 538 S HA 0.159 4.629 4.470 0.001 0.000 0.268 538 S C 1.288 175.918 174.600 0.049 0.000 1.317 538 S CA -0.082 58.139 58.200 0.035 0.000 1.012 538 S CB 1.415 64.635 63.200 0.033 0.000 0.926 538 S HN 0.818 nan 8.310 nan 0.000 0.539 539 V N 2.243 122.187 119.914 0.049 0.000 2.469 539 V HA -0.133 3.988 4.120 0.001 0.000 0.251 539 V C 2.053 178.199 176.094 0.086 0.000 1.064 539 V CA 1.826 64.162 62.300 0.061 0.000 1.066 539 V CB -1.017 30.833 31.823 0.045 0.000 0.667 539 V HN 0.941 nan 8.190 nan 0.000 0.461 540 K N 0.384 120.832 120.400 0.080 0.000 2.442 540 K HA 0.084 4.404 4.320 0.001 0.000 0.198 540 K C 1.464 178.150 176.600 0.143 0.000 1.044 540 K CA 0.772 57.124 56.287 0.108 0.000 0.948 540 K CB -0.415 32.134 32.500 0.082 0.000 0.762 540 K HN 0.859 nan 8.250 nan 0.000 0.472 541 G N 1.652 110.522 108.800 0.116 0.000 2.132 541 G HA2 -0.188 3.772 3.960 0.001 0.000 0.234 541 G HA3 -0.188 3.772 3.960 0.001 0.000 0.234 541 G C -0.232 174.695 174.900 0.046 0.000 0.989 541 G CA -0.189 44.970 45.100 0.098 0.000 0.676 541 G HN 0.180 nan 8.290 nan 0.000 0.522 542 E N -0.444 119.781 120.200 0.041 0.000 2.349 542 E HA 0.521 4.872 4.350 0.001 0.000 0.262 542 E C 0.363 176.970 176.600 0.011 0.000 1.088 542 E CA -0.497 55.916 56.400 0.021 0.000 0.899 542 E CB 1.700 31.413 29.700 0.022 0.000 1.044 542 E HN 0.199 nan 8.360 nan 0.000 0.420 543 V N 3.984 123.898 119.914 -0.000 0.000 2.328 543 V HA 0.250 4.370 4.120 0.001 0.000 0.278 543 V C 0.253 176.344 176.094 -0.006 0.000 1.021 543 V CA -0.459 61.837 62.300 -0.007 0.000 0.838 543 V CB 0.449 32.261 31.823 -0.018 0.000 0.999 543 V HN 0.386 nan 8.190 nan 0.000 0.447 544 L N 7.845 129.066 121.223 -0.003 0.000 2.379 544 L HA 0.515 4.855 4.340 0.001 0.000 0.269 544 L C -1.885 174.980 176.870 -0.008 0.000 1.084 544 L CA -1.785 53.054 54.840 -0.002 0.000 0.802 544 L CB 1.414 43.474 42.059 0.002 0.000 1.175 544 L HN 0.385 nan 8.230 nan 0.000 0.448 545 P HA 0.191 nan 4.420 nan 0.000 0.273 545 P C -0.996 176.296 177.300 -0.013 0.000 1.250 545 P CA -0.174 62.918 63.100 -0.013 0.000 0.793 545 P CB 1.337 33.030 31.700 -0.012 0.000 1.011 546 V N -3.977 115.927 119.914 -0.017 0.000 3.181 546 V HA 0.898 5.018 4.120 0.001 0.000 0.308 546 V C 0.038 176.121 176.094 -0.019 0.000 1.214 546 V CA -0.857 61.432 62.300 -0.018 0.000 1.053 546 V CB 1.277 33.087 31.823 -0.022 0.000 1.069 546 V HN 0.734 nan 8.190 nan 0.000 0.441 547 G N -0.610 108.178 108.800 -0.020 0.000 2.522 547 G HA2 0.578 4.539 3.960 0.001 0.000 0.304 547 G HA3 0.578 4.539 3.960 0.001 0.000 0.304 547 G C 0.921 175.806 174.900 -0.025 0.000 1.210 547 G CA -0.255 44.833 45.100 -0.020 0.000 0.960 547 G HN 2.505 nan 8.290 nan 0.000 0.497 548 G N -1.737 107.048 108.800 -0.024 0.000 2.225 548 G HA2 -0.228 3.732 3.960 0.001 0.000 0.267 548 G HA3 -0.228 3.732 3.960 0.001 0.000 0.267 548 G C 1.142 176.022 174.900 -0.033 0.000 1.024 548 G CA 0.632 45.716 45.100 -0.027 0.000 0.784 548 G HN 0.930 nan 8.290 nan 0.000 0.507 549 V N 0.156 120.052 119.914 -0.031 0.000 2.252 549 V HA -0.260 3.860 4.120 0.001 0.000 0.249 549 V C 3.027 179.098 176.094 -0.038 0.000 1.056 549 V CA 3.150 65.429 62.300 -0.035 0.000 1.022 549 V CB -0.989 30.816 31.823 -0.031 0.000 0.641 549 V HN 0.584 nan 8.190 nan 0.000 0.445 550 T N -0.525 114.010 114.554 -0.032 0.000 2.684 550 T HA -0.254 4.097 4.350 0.001 0.000 0.267 550 T C 1.911 176.584 174.700 -0.045 0.000 1.036 550 T CA 1.742 63.822 62.100 -0.033 0.000 1.148 550 T CB -0.314 68.542 68.868 -0.021 0.000 0.863 550 T HN 0.479 nan 8.240 nan 0.000 0.436 551 Q N 1.143 120.918 119.800 -0.041 0.000 2.167 551 Q HA 0.066 4.407 4.340 0.001 0.000 0.202 551 Q C 2.187 178.152 176.000 -0.058 0.000 0.970 551 Q CA 1.189 56.964 55.803 -0.046 0.000 0.855 551 Q CB -0.286 28.431 28.738 -0.035 0.000 0.911 551 Q HN 0.459 nan 8.270 nan 0.000 0.438 552 K N 0.220 120.585 120.400 -0.059 0.000 2.025 552 K HA -0.027 4.294 4.320 0.001 0.000 0.207 552 K C 2.041 178.590 176.600 -0.084 0.000 1.049 552 K CA 1.143 57.387 56.287 -0.072 0.000 0.933 552 K CB -0.195 32.265 32.500 -0.067 0.000 0.714 552 K HN 0.142 nan 8.250 nan 0.000 0.438 553 I N 1.448 121.973 120.570 -0.075 0.000 2.226 553 I HA -0.280 3.890 4.170 0.001 0.000 0.245 553 I C 2.122 178.181 176.117 -0.096 0.000 1.100 553 I CA 1.350 62.603 61.300 -0.078 0.000 1.374 553 I CB -0.267 37.697 38.000 -0.060 0.000 1.057 553 I HN 0.246 nan 8.210 nan 0.000 0.413 554 E N 1.030 121.167 120.200 -0.106 0.000 2.058 554 E HA -0.252 4.099 4.350 0.001 0.000 0.194 554 E C 2.352 178.876 176.600 -0.126 0.000 0.997 554 E CA 1.475 57.788 56.400 -0.145 0.000 0.801 554 E CB -0.252 29.360 29.700 -0.148 0.000 0.746 554 E HN 0.541 nan 8.360 nan 0.000 0.450 555 A N 1.593 124.350 122.820 -0.105 0.000 1.933 555 A HA -0.081 4.240 4.320 0.001 0.000 0.218 555 A C 2.422 179.926 177.584 -0.134 0.000 1.175 555 A CA 1.595 53.570 52.037 -0.103 0.000 0.628 555 A CB -0.567 18.374 19.000 -0.098 0.000 0.814 555 A HN 0.288 nan 8.150 nan 0.000 0.444 556 A N 0.052 122.789 122.820 -0.138 0.000 1.908 556 A HA -0.125 4.196 4.320 0.001 0.000 0.218 556 A C 2.113 179.636 177.584 -0.102 0.000 1.181 556 A CA 1.622 53.574 52.037 -0.141 0.000 0.627 556 A CB -0.610 18.319 19.000 -0.119 0.000 0.818 556 A HN 0.502 nan 8.150 nan 0.000 0.445 557 I N -0.598 119.917 120.570 -0.092 0.000 2.142 557 I HA -0.323 3.847 4.170 0.001 0.000 0.240 557 I C 2.819 178.907 176.117 -0.048 0.000 1.078 557 I CA 1.639 62.897 61.300 -0.069 0.000 1.343 557 I CB -0.447 37.493 38.000 -0.100 0.000 1.046 557 I HN 0.421 nan 8.210 nan 0.000 0.405 558 Q N 0.424 120.188 119.800 -0.061 0.000 2.135 558 Q HA -0.214 4.127 4.340 0.001 0.000 0.204 558 Q C 2.309 178.326 176.000 0.028 0.000 0.981 558 Q CA 1.679 57.471 55.803 -0.018 0.000 0.856 558 Q CB -0.319 28.408 28.738 -0.019 0.000 0.902 558 Q HN 0.602 nan 8.270 nan 0.000 0.425 559 A N 0.099 122.923 122.820 0.008 0.000 2.172 559 A HA 0.108 4.429 4.320 0.001 0.000 0.216 559 A C 1.559 179.220 177.584 0.127 0.000 1.154 559 A CA 1.048 53.138 52.037 0.089 0.000 0.701 559 A CB -0.499 18.380 19.000 -0.201 0.000 0.789 559 A HN 0.516 nan 8.150 nan 0.000 0.465 560 G N -1.615 107.217 108.800 0.052 0.000 2.137 560 G HA2 -0.207 3.754 3.960 0.001 0.000 0.237 560 G HA3 -0.207 3.754 3.960 0.001 0.000 0.237 560 G C 0.053 174.973 174.900 0.034 0.000 1.002 560 G CA 0.247 45.377 45.100 0.051 0.000 0.702 560 G HN 0.439 nan 8.290 nan 0.000 0.515 561 L N -0.464 120.759 121.223 -0.000 0.000 2.417 561 L HA 0.386 4.727 4.340 0.001 0.000 0.268 561 L C 1.690 178.546 176.870 -0.023 0.000 1.158 561 L CA -0.685 54.142 54.840 -0.023 0.000 0.819 561 L CB 0.687 42.704 42.059 -0.070 0.000 1.112 561 L HN -0.103 nan 8.230 nan 0.000 0.458 562 K N 1.318 121.703 120.400 -0.025 0.000 2.242 562 K HA 0.196 4.516 4.320 0.001 0.000 0.200 562 K C -0.068 176.517 176.600 -0.025 0.000 1.050 562 K CA 0.985 57.262 56.287 -0.018 0.000 0.981 562 K CB 0.269 32.761 32.500 -0.013 0.000 0.795 562 K HN 0.483 nan 8.250 nan 0.000 0.477 563 K N -0.198 120.178 120.400 -0.039 0.000 2.512 563 K HA 0.442 4.762 4.320 0.001 0.000 0.263 563 K C -1.471 175.090 176.600 -0.065 0.000 0.966 563 K CA -0.792 55.466 56.287 -0.049 0.000 0.851 563 K CB 3.037 35.509 32.500 -0.046 0.000 1.395 563 K HN -0.228 nan 8.250 nan 0.000 0.440 564 V N 3.346 123.215 119.914 -0.074 0.000 2.524 564 V HA 0.420 4.541 4.120 0.001 0.000 0.297 564 V C -1.154 174.882 176.094 -0.098 0.000 1.035 564 V CA -0.706 61.545 62.300 -0.083 0.000 0.867 564 V CB 1.178 32.955 31.823 -0.076 0.000 1.004 564 V HN 0.636 nan 8.190 nan 0.000 0.426 565 I N 8.296 128.803 120.570 -0.105 0.000 2.396 565 I HA 0.411 4.582 4.170 0.001 0.000 0.289 565 I C 0.197 176.260 176.117 -0.090 0.000 1.056 565 I CA 0.053 61.281 61.300 -0.119 0.000 1.365 565 I CB 0.845 38.774 38.000 -0.118 0.000 1.407 565 I HN 0.637 nan 8.210 nan 0.000 0.509 566 I N 5.288 125.807 120.570 -0.086 0.000 2.846 566 I HA 0.685 4.855 4.170 0.001 0.000 0.307 566 I C -2.777 173.306 176.117 -0.055 0.000 1.053 566 I CA -2.902 58.360 61.300 -0.064 0.000 1.050 566 I CB 1.987 39.953 38.000 -0.056 0.000 1.239 566 I HN 0.182 nan 8.210 nan 0.000 0.439 567 P HA 0.112 nan 4.420 nan 0.000 0.268 567 P C -0.165 177.116 177.300 -0.031 0.000 1.205 567 P CA -0.334 62.746 63.100 -0.033 0.000 0.771 567 P CB 0.692 32.377 31.700 -0.024 0.000 0.858 568 K N 2.187 122.570 120.400 -0.027 0.000 2.113 568 K HA -0.240 4.081 4.320 0.001 0.000 0.208 568 K C 0.905 177.494 176.600 -0.018 0.000 1.047 568 K CA 1.891 58.164 56.287 -0.022 0.000 0.928 568 K CB -0.747 31.743 32.500 -0.016 0.000 0.716 568 K HN 0.224 nan 8.250 nan 0.000 0.446 569 D N 0.864 121.256 120.400 -0.015 0.000 2.263 569 D HA -0.112 4.529 4.640 0.001 0.000 0.208 569 D C 0.773 177.065 176.300 -0.014 0.000 0.971 569 D CA 0.986 54.979 54.000 -0.012 0.000 0.867 569 D CB -0.259 40.536 40.800 -0.009 0.000 0.929 569 D HN 0.496 nan 8.370 nan 0.000 0.492 570 N N -0.095 118.594 118.700 -0.018 0.000 2.398 570 N HA 0.110 4.850 4.740 0.001 0.000 0.188 570 N C 1.652 177.150 175.510 -0.020 0.000 1.122 570 N CA -0.224 52.814 53.050 -0.020 0.000 0.866 570 N CB 0.340 38.812 38.487 -0.025 0.000 0.970 570 N HN 0.125 nan 8.380 nan 0.000 0.462 571 I N 1.376 121.935 120.570 -0.020 0.000 2.248 571 I HA -0.290 3.881 4.170 0.001 0.000 0.248 571 I C 1.641 177.749 176.117 -0.015 0.000 1.107 571 I CA 1.218 62.507 61.300 -0.019 0.000 1.373 571 I CB -0.192 37.797 38.000 -0.017 0.000 1.055 571 I HN 0.334 nan 8.210 nan 0.000 0.418 572 D N -0.694 119.698 120.400 -0.012 0.000 2.340 572 D HA -0.112 4.529 4.640 0.001 0.000 0.220 572 D C 0.977 177.272 176.300 -0.009 0.000 1.039 572 D CA 0.517 54.511 54.000 -0.009 0.000 0.866 572 D CB -0.297 40.498 40.800 -0.008 0.000 0.913 572 D HN 0.354 nan 8.370 nan 0.000 0.523 573 D N 0.321 120.714 120.400 -0.012 0.000 2.367 573 D HA 0.038 4.679 4.640 0.001 0.000 0.207 573 D C 0.357 176.649 176.300 -0.013 0.000 1.034 573 D CA 0.001 53.994 54.000 -0.012 0.000 0.861 573 D CB 1.343 42.134 40.800 -0.015 0.000 0.943 573 D HN 0.066 nan 8.370 nan 0.000 0.515 574 V N 2.243 122.149 119.914 -0.013 0.000 2.403 574 V HA 0.029 4.149 4.120 0.001 0.000 0.265 574 V C 0.204 176.295 176.094 -0.005 0.000 1.034 574 V CA 0.096 62.388 62.300 -0.013 0.000 1.036 574 V CB 0.586 32.400 31.823 -0.016 0.000 1.032 574 V HN -0.008 nan 8.190 nan 0.000 0.478 575 L N 7.340 128.562 121.223 -0.001 0.000 2.445 575 L HA 0.484 4.825 4.340 0.001 0.000 0.252 575 L C -0.403 176.480 176.870 0.021 0.000 1.105 575 L CA 0.458 55.302 54.840 0.007 0.000 0.943 575 L CB 0.796 42.858 42.059 0.005 0.000 1.277 575 L HN 0.484 nan 8.230 nan 0.000 0.465 576 L N 1.596 122.838 121.223 0.032 0.000 2.307 576 L HA 0.438 4.778 4.340 0.001 0.000 0.284 576 L C 0.049 176.963 176.870 0.073 0.000 1.023 576 L CA -0.896 53.986 54.840 0.070 0.000 0.810 576 L CB 1.264 43.367 42.059 0.073 0.000 1.231 576 L HN 0.366 nan 8.230 nan 0.000 0.423 577 D N 2.277 122.746 120.400 0.114 0.000 2.478 577 D HA 0.042 4.683 4.640 0.001 0.000 0.234 577 D C 0.297 176.578 176.300 -0.031 0.000 1.154 577 D CA 0.157 54.171 54.000 0.023 0.000 0.874 577 D CB 1.057 41.832 40.800 -0.041 0.000 1.198 577 D HN 0.620 nan 8.370 nan 0.000 0.455 578 A N 2.391 125.178 122.820 -0.054 0.000 2.537 578 A HA 0.188 4.508 4.320 0.001 0.000 0.260 578 A C 1.123 178.616 177.584 -0.152 0.000 1.082 578 A CA 0.822 52.817 52.037 -0.071 0.000 0.765 578 A CB -0.283 18.687 19.000 -0.050 0.000 1.019 578 A HN 0.817 nan 8.150 nan 0.000 0.507 579 E N 0.728 120.842 120.200 -0.144 0.000 3.491 579 E HA -0.221 4.130 4.350 0.001 0.000 0.143 579 E C 0.537 177.061 176.600 -0.127 0.000 0.620 579 E CA 0.934 57.228 56.400 -0.178 0.000 2.973 579 E CB -1.410 28.131 29.700 -0.265 0.000 1.272 579 E HN 0.660 nan 8.360 nan 0.000 0.762 580 H N 1.351 120.417 119.070 -0.007 0.000 2.436 580 H HA 0.220 4.777 4.556 0.001 0.000 0.294 580 H C 0.066 175.387 175.328 -0.012 0.000 1.048 580 H CA 0.852 56.894 56.048 -0.010 0.000 1.353 580 H CB 0.126 29.881 29.762 -0.011 0.000 1.414 580 H HN 0.242 nan 8.280 nan 0.000 0.536 581 E N 0.506 120.756 120.200 0.082 0.000 2.220 581 E HA 0.205 4.556 4.350 0.001 0.000 0.272 581 E C 0.452 177.065 176.600 0.021 0.000 1.099 581 E CA 0.380 56.802 56.400 0.037 0.000 0.907 581 E CB 1.074 30.784 29.700 0.017 0.000 1.022 581 E HN 0.627 nan 8.360 nan 0.000 0.428 582 G N 3.613 112.426 108.800 0.022 0.000 3.898 582 G HA2 -0.194 3.767 3.960 0.001 0.000 0.196 582 G HA3 -0.194 3.767 3.960 0.001 0.000 0.196 582 G C 0.955 175.868 174.900 0.023 0.000 1.322 582 G CA -0.448 44.661 45.100 0.015 0.000 0.942 582 G HN 0.387 nan 8.290 nan 0.000 0.400 583 K N -0.146 120.279 120.400 0.042 0.000 2.352 583 K HA 0.494 4.814 4.320 0.001 0.000 0.194 583 K C 0.123 176.738 176.600 0.024 0.000 1.038 583 K CA 0.217 56.530 56.287 0.043 0.000 1.023 583 K CB 1.025 33.572 32.500 0.080 0.000 0.840 583 K HN 0.403 nan 8.250 nan 0.000 0.519 584 I N 0.758 121.338 120.570 0.017 0.000 2.686 584 I HA 0.118 4.288 4.170 0.001 0.000 0.295 584 I C -1.131 174.981 176.117 -0.009 0.000 1.114 584 I CA -0.776 60.523 61.300 -0.003 0.000 1.038 584 I CB 2.516 40.506 38.000 -0.017 0.000 1.238 584 I HN -0.111 nan 8.210 nan 0.000 0.420 585 E N 5.132 125.321 120.200 -0.018 0.000 2.259 585 E HA 0.340 4.691 4.350 0.001 0.000 0.281 585 E C -1.363 175.210 176.600 -0.044 0.000 1.037 585 E CA -0.421 55.963 56.400 -0.026 0.000 0.854 585 E CB 1.248 30.933 29.700 -0.025 0.000 1.051 585 E HN 0.339 nan 8.360 nan 0.000 0.409 586 V N 6.831 126.718 119.914 -0.046 0.000 2.347 586 V HA 0.317 4.437 4.120 0.001 0.000 0.280 586 V C -0.046 175.999 176.094 -0.081 0.000 1.021 586 V CA -0.482 61.782 62.300 -0.061 0.000 0.847 586 V CB 0.990 32.787 31.823 -0.045 0.000 0.990 586 V HN 0.578 nan 8.190 nan 0.000 0.444 587 I N 8.069 128.565 120.570 -0.124 0.000 2.382 587 I HA 0.379 4.549 4.170 0.001 0.000 0.285 587 I C -2.321 173.695 176.117 -0.169 0.000 1.007 587 I CA -1.976 59.212 61.300 -0.187 0.000 1.142 587 I CB 2.344 40.137 38.000 -0.345 0.000 1.289 587 I HN 0.413 nan 8.210 nan 0.000 0.453 588 P HA 0.234 nan 4.420 nan 0.000 0.279 588 P C -0.786 176.468 177.300 -0.076 0.000 1.239 588 P CA -0.143 62.910 63.100 -0.079 0.000 0.789 588 P CB 1.567 33.239 31.700 -0.047 0.000 0.933 589 V N -0.591 119.289 119.914 -0.057 0.000 3.114 589 V HA 0.685 4.805 4.120 0.001 0.000 0.308 589 V C 0.562 176.643 176.094 -0.022 0.000 1.168 589 V CA -0.463 61.818 62.300 -0.032 0.000 1.015 589 V CB 1.625 33.429 31.823 -0.032 0.000 1.050 589 V HN 0.547 nan 8.190 nan 0.000 0.433 590 S N 0.699 116.392 115.700 -0.012 0.000 2.632 590 S HA 0.507 4.977 4.470 0.001 0.000 0.237 590 S C 0.441 175.034 174.600 -0.011 0.000 1.037 590 S CA -0.431 57.763 58.200 -0.010 0.000 1.009 590 S CB 0.172 63.369 63.200 -0.004 0.000 0.974 590 S HN 0.833 nan 8.310 nan 0.000 0.544 591 R N -0.294 120.194 120.500 -0.021 0.000 2.771 591 R HA 0.528 4.869 4.340 0.001 0.000 0.274 591 R C 0.070 176.328 176.300 -0.069 0.000 0.987 591 R CA -0.673 55.406 56.100 -0.035 0.000 0.908 591 R CB 1.275 31.549 30.300 -0.043 0.000 1.213 591 R HN 0.099 nan 8.270 nan 0.000 0.468 592 I N 2.276 122.788 120.570 -0.097 0.000 2.676 592 I HA -0.174 3.996 4.170 0.001 0.000 0.259 592 I C 1.636 177.584 176.117 -0.282 0.000 1.194 592 I CA 1.438 62.652 61.300 -0.143 0.000 1.473 592 I CB -0.182 37.752 38.000 -0.110 0.000 1.096 592 I HN 0.659 nan 8.210 nan 0.000 0.443 593 N N 0.407 118.894 118.700 -0.355 0.000 2.270 593 N HA -0.213 4.528 4.740 0.001 0.000 0.181 593 N C 1.569 176.933 175.510 -0.244 0.000 1.016 593 N CA 1.443 54.206 53.050 -0.478 0.000 0.870 593 N CB -0.715 37.514 38.487 -0.430 0.000 0.979 593 N HN 0.468 nan 8.380 nan 0.000 0.431 594 E N 0.585 120.712 120.200 -0.121 0.000 2.085 594 E HA -0.086 4.265 4.350 0.001 0.000 0.194 594 E C 2.027 178.689 176.600 0.102 0.000 0.994 594 E CA 1.225 57.623 56.400 -0.003 0.000 0.801 594 E CB -0.023 29.725 29.700 0.080 0.000 0.743 594 E HN 0.112 nan 8.360 nan 0.000 0.453 595 V N 1.345 121.269 119.914 0.017 0.000 2.287 595 V HA -0.288 3.833 4.120 0.001 0.000 0.248 595 V C 2.269 178.367 176.094 0.006 0.000 1.053 595 V CA 1.596 63.912 62.300 0.026 0.000 1.027 595 V CB -0.463 31.336 31.823 -0.041 0.000 0.646 595 V HN 0.289 nan 8.190 nan 0.000 0.447 596 L N -0.765 120.400 121.223 -0.096 0.000 2.005 596 L HA -0.139 4.202 4.340 0.001 0.000 0.207 596 L C 2.775 179.591 176.870 -0.090 0.000 1.072 596 L CA 1.502 56.273 54.840 -0.116 0.000 0.744 596 L CB -0.800 41.108 42.059 -0.252 0.000 0.895 596 L HN 0.320 nan 8.230 nan 0.000 0.433 597 E N 0.170 120.284 120.200 -0.142 0.000 2.113 597 E HA -0.303 4.047 4.350 0.001 0.000 0.210 597 E C 2.017 178.501 176.600 -0.194 0.000 1.040 597 E CA 2.103 58.392 56.400 -0.185 0.000 0.847 597 E CB -0.469 29.063 29.700 -0.281 0.000 0.755 597 E HN 0.630 nan 8.360 nan 0.000 0.459 598 H N -1.080 117.967 119.070 -0.037 0.000 2.489 598 H HA -0.080 4.476 4.556 0.001 0.000 0.293 598 H C 2.010 177.339 175.328 0.002 0.000 1.066 598 H CA 1.507 57.544 56.048 -0.018 0.000 1.305 598 H CB 0.251 29.995 29.762 -0.030 0.000 1.386 598 H HN 0.177 nan 8.280 nan 0.000 0.551 599 V N -2.913 117.061 119.914 0.100 0.000 3.484 599 V HA 0.211 4.332 4.120 0.001 0.000 0.252 599 V C 0.635 176.806 176.094 0.128 0.000 1.282 599 V CA -0.195 62.156 62.300 0.084 0.000 1.104 599 V CB 0.012 31.857 31.823 0.036 0.000 0.868 599 V HN 0.034 nan 8.190 nan 0.000 0.457 600 L N 2.371 123.647 121.223 0.090 0.000 2.416 600 L HA 0.322 4.662 4.340 0.001 0.000 0.272 600 L C 0.645 177.589 176.870 0.123 0.000 1.161 600 L CA 0.177 55.076 54.840 0.099 0.000 0.845 600 L CB 0.653 42.731 42.059 0.031 0.000 1.119 600 L HN 0.368 nan 8.230 nan 0.000 0.464 601 E N 2.354 122.615 120.200 0.101 0.000 2.529 601 E HA -0.070 4.281 4.350 0.001 0.000 0.259 601 E C -0.660 175.858 176.600 -0.135 0.000 0.966 601 E CA -0.574 55.711 56.400 -0.192 0.000 0.937 601 E CB 0.513 29.963 29.700 -0.417 0.000 0.923 601 E HN 0.375 nan 8.360 nan 0.000 0.468 602 D N 2.549 122.865 120.400 -0.141 0.000 2.472 602 D HA 0.312 4.953 4.640 0.001 0.000 0.237 602 D C 0.278 176.525 176.300 -0.088 0.000 1.141 602 D CA 0.938 54.888 54.000 -0.085 0.000 0.875 602 D CB 1.268 42.028 40.800 -0.067 0.000 1.192 602 D HN 0.625 nan 8.370 nan 0.000 0.450 603 G N 0.522 109.289 108.800 -0.055 0.000 2.313 603 G HA2 0.016 3.976 3.960 0.001 0.000 0.296 603 G HA3 0.016 3.976 3.960 0.001 0.000 0.296 603 G C 0.423 175.307 174.900 -0.027 0.000 1.356 603 G CA -0.462 44.611 45.100 -0.045 0.000 0.833 603 G HN 0.306 nan 8.290 nan 0.000 0.552 604 K N 0.305 120.693 120.400 -0.020 0.000 2.057 604 K HA -0.055 4.266 4.320 0.001 0.000 0.207 604 K C 2.170 178.769 176.600 -0.003 0.000 1.049 604 K CA 1.807 58.088 56.287 -0.010 0.000 0.931 604 K CB -0.388 32.107 32.500 -0.008 0.000 0.714 604 K HN 0.492 nan 8.250 nan 0.000 0.440 605 K N 0.857 121.256 120.400 -0.003 0.000 2.032 605 K HA -0.173 4.147 4.320 0.001 0.000 0.209 605 K C 2.394 179.003 176.600 0.016 0.000 1.048 605 K CA 1.600 57.892 56.287 0.008 0.000 0.927 605 K CB -0.189 32.315 32.500 0.007 0.000 0.712 605 K HN 0.171 nan 8.250 nan 0.000 0.441 606 K N 1.061 121.464 120.400 0.004 0.000 2.032 606 K HA -0.190 4.131 4.320 0.001 0.000 0.209 606 K C 1.779 178.386 176.600 0.012 0.000 1.048 606 K CA 1.638 57.929 56.287 0.007 0.000 0.927 606 K CB -0.038 32.455 32.500 -0.012 0.000 0.712 606 K HN 0.071 nan 8.250 nan 0.000 0.441 607 N N 0.861 119.563 118.700 0.003 0.000 2.094 607 N HA -0.202 4.539 4.740 0.001 0.000 0.191 607 N C 1.831 177.354 175.510 0.022 0.000 1.023 607 N CA 0.961 54.014 53.050 0.005 0.000 0.857 607 N CB -0.330 38.157 38.487 -0.001 0.000 1.013 607 N HN 0.226 nan 8.380 nan 0.000 0.426 608 R N 0.633 121.148 120.500 0.026 0.000 2.066 608 R HA -0.028 4.312 4.340 0.001 0.000 0.232 608 R C 2.030 178.365 176.300 0.058 0.000 1.131 608 R CA 0.687 56.806 56.100 0.033 0.000 0.955 608 R CB -0.737 29.578 30.300 0.025 0.000 0.851 608 R HN 0.161 nan 8.270 nan 0.000 0.432 609 L N 0.906 122.176 121.223 0.079 0.000 2.042 609 L HA -0.175 4.165 4.340 0.001 0.000 0.210 609 L C 2.234 179.234 176.870 0.216 0.000 1.076 609 L CA 1.706 56.636 54.840 0.150 0.000 0.749 609 L CB -0.411 41.739 42.059 0.151 0.000 0.893 609 L HN 0.150 nan 8.230 nan 0.000 0.432 610 M N -1.093 118.582 119.600 0.126 0.000 2.254 610 M HA -0.059 4.421 4.480 0.001 0.000 0.265 610 M C 2.466 178.836 176.300 0.116 0.000 1.066 610 M CA 1.578 56.943 55.300 0.108 0.000 1.123 610 M CB -1.587 31.025 32.600 0.019 0.000 1.388 610 M HN 0.560 nan 8.290 nan 0.000 0.425 611 S N -0.714 115.036 115.700 0.083 0.000 2.489 611 S HA -0.044 4.426 4.470 0.001 0.000 0.228 611 S C 1.859 176.500 174.600 0.068 0.000 0.995 611 S CA 0.608 58.846 58.200 0.063 0.000 0.934 611 S CB -0.191 63.032 63.200 0.038 0.000 0.771 611 S HN 0.417 nan 8.310 nan 0.000 0.522 612 K N 0.032 120.476 120.400 0.073 0.000 2.217 612 K HA 0.182 4.503 4.320 0.001 0.000 0.202 612 K C 0.060 176.647 176.600 -0.021 0.000 1.051 612 K CA 0.725 57.020 56.287 0.013 0.000 0.952 612 K CB -0.165 32.310 32.500 -0.042 0.000 0.736 612 K HN 0.379 nan 8.250 nan 0.000 0.453 613 F N 2.114 122.049 119.950 -0.024 0.000 2.949 613 F HA 0.110 4.637 4.527 0.001 0.000 0.291 613 F C 0.533 176.222 175.800 -0.186 0.000 1.214 613 F CA -0.085 57.793 58.000 -0.202 0.000 1.381 613 F CB -0.089 38.779 39.000 -0.219 0.000 1.066 613 F HN -0.107 nan 8.300 nan 0.000 0.520 614 K N 0.000 120.443 120.400 0.071 0.000 2.780 614 K HA 0.000 4.321 4.320 0.001 0.000 0.191 614 K CA 0.000 56.323 56.287 0.060 0.000 0.838 614 K CB 0.000 32.532 32.500 0.053 0.000 1.064 614 K HN 0.000 nan 8.250 nan 0.000 0.543