REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1z0t_1_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 NRLMSKFKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 417 K HA 0.000 nan 4.320 nan 0.000 0.191 417 K C 0.000 176.402 176.600 -0.330 0.000 0.988 417 K CA 0.000 56.058 56.287 -0.382 0.000 0.838 417 K CB 0.000 32.146 32.500 -0.589 0.000 1.064 418 L N 1.607 122.618 121.223 -0.354 0.000 2.554 418 L HA 0.141 4.481 4.340 0.000 0.000 0.226 418 L C 0.210 177.083 176.870 0.006 0.000 1.137 418 L CA 0.650 55.428 54.840 -0.104 0.000 0.863 418 L CB -0.220 41.869 42.059 0.049 0.000 0.985 418 L HN 0.411 nan 8.230 nan 0.000 0.451 419 F N -1.756 118.223 119.950 0.048 0.000 2.611 419 F HA 0.683 5.210 4.527 0.000 0.000 0.324 419 F C -0.276 175.535 175.800 0.018 0.000 1.061 419 F CA -1.666 56.356 58.000 0.037 0.000 0.954 419 F CB 0.673 39.695 39.000 0.036 0.000 1.301 419 F HN -0.334 nan 8.300 nan 0.000 0.482 420 I N 0.790 121.506 120.570 0.243 0.000 2.577 420 I HA 0.404 4.574 4.170 0.000 0.000 0.305 420 I C 0.329 176.551 176.117 0.176 0.000 0.986 420 I CA -0.578 60.812 61.300 0.151 0.000 1.189 420 I CB 2.187 40.231 38.000 0.074 0.000 1.355 420 I HN 0.940 nan 8.210 nan 0.000 0.476 421 T N -0.885 113.747 114.554 0.130 0.000 3.087 421 T HA 0.284 4.634 4.350 0.000 0.000 0.283 421 T C 0.046 174.767 174.700 0.036 0.000 0.956 421 T CA -0.298 61.865 62.100 0.106 0.000 0.894 421 T CB 0.389 69.362 68.868 0.174 0.000 1.160 421 T HN 0.692 nan 8.240 nan 0.000 0.532 422 E N 0.021 120.236 120.200 0.024 0.000 2.408 422 E HA 0.519 4.869 4.350 0.000 0.000 0.275 422 E C 0.133 176.727 176.600 -0.011 0.000 0.935 422 E CA -0.187 56.211 56.400 -0.003 0.000 0.775 422 E CB 1.695 31.409 29.700 0.023 0.000 1.277 422 E HN 0.433 nan 8.360 nan 0.000 0.455 423 G N 0.608 109.397 108.800 -0.018 0.000 2.642 423 G HA2 -0.264 3.696 3.960 0.000 0.000 0.231 423 G HA3 -0.264 3.696 3.960 0.000 0.000 0.231 423 G C -1.355 173.510 174.900 -0.058 0.000 1.338 423 G CA 0.002 45.151 45.100 0.081 0.000 0.883 423 G HN 0.484 nan 8.290 nan 0.000 0.570 424 Y N -0.181 120.129 120.300 0.017 0.000 2.512 424 Y HA 0.732 5.282 4.550 0.000 0.000 0.348 424 Y C 0.233 176.142 175.900 0.014 0.000 0.990 424 Y CA -0.975 57.134 58.100 0.015 0.000 1.033 424 Y CB 2.500 40.968 38.460 0.012 0.000 1.259 424 Y HN 0.590 nan 8.280 nan 0.000 0.461 425 E N 0.871 121.166 120.200 0.160 0.000 2.413 425 E HA 0.411 4.761 4.350 0.000 0.000 0.277 425 E C -1.496 175.153 176.600 0.082 0.000 0.958 425 E CA -0.879 55.577 56.400 0.094 0.000 0.779 425 E CB 3.084 32.817 29.700 0.055 0.000 1.278 425 E HN 0.331 nan 8.360 nan 0.000 0.456 426 V N 0.698 120.646 119.914 0.057 0.000 2.607 426 V HA 0.417 4.537 4.120 0.000 0.000 0.289 426 V C 1.277 177.390 176.094 0.031 0.000 1.053 426 V CA 1.119 63.447 62.300 0.047 0.000 0.996 426 V CB 1.110 32.954 31.823 0.035 0.000 0.995 426 V HN 0.968 nan 8.190 nan 0.000 0.476 427 G N 4.496 113.312 108.800 0.027 0.000 2.168 427 G HA2 -0.280 3.680 3.960 0.000 0.000 0.263 427 G HA3 -0.280 3.680 3.960 0.000 0.000 0.263 427 G C 0.255 175.152 174.900 -0.004 0.000 0.977 427 G CA 0.532 45.638 45.100 0.011 0.000 0.659 427 G HN 0.625 nan 8.290 nan 0.000 0.533 428 R N -0.814 119.688 120.500 0.003 0.000 2.445 428 R HA 0.681 5.021 4.340 0.000 0.000 0.308 428 R C -0.798 175.494 176.300 -0.014 0.000 0.961 428 R CA -0.492 55.605 56.100 -0.005 0.000 0.862 428 R CB 2.212 32.518 30.300 0.010 0.000 1.144 428 R HN 0.143 nan 8.270 nan 0.000 0.447 429 V N 3.580 123.479 119.914 -0.025 0.000 2.711 429 V HA 0.232 4.352 4.120 0.000 0.000 0.304 429 V C -1.052 175.023 176.094 -0.031 0.000 1.097 429 V CA -1.167 61.114 62.300 -0.032 0.000 0.906 429 V CB 2.145 33.945 31.823 -0.038 0.000 1.015 429 V HN 0.728 nan 8.190 nan 0.000 0.427 430 N N 3.679 122.358 118.700 -0.036 0.000 2.415 430 N HA 0.319 5.059 4.740 0.000 0.000 0.250 430 N C 0.546 176.018 175.510 -0.063 0.000 1.127 430 N CA 0.289 53.312 53.050 -0.044 0.000 0.945 430 N CB 1.635 40.073 38.487 -0.081 0.000 1.196 430 N HN 0.921 nan 8.380 nan 0.000 0.499 431 G N 1.090 109.861 108.800 -0.047 0.000 2.684 431 G HA2 0.408 4.368 3.960 0.000 0.000 0.255 431 G HA3 0.408 4.368 3.960 0.000 0.000 0.255 431 G C -0.193 174.663 174.900 -0.073 0.000 1.219 431 G CA -0.315 44.756 45.100 -0.048 0.000 0.901 431 G HN 0.472 nan 8.290 nan 0.000 0.548 432 L N -0.105 121.079 121.223 -0.065 0.000 2.346 432 L HA 0.759 5.099 4.340 0.000 0.000 0.274 432 L C 0.443 177.274 176.870 -0.066 0.000 1.007 432 L CA -0.601 54.194 54.840 -0.075 0.000 0.818 432 L CB 2.104 44.118 42.059 -0.074 0.000 1.284 432 L HN 0.757 nan 8.230 nan 0.000 0.424 433 A N 1.404 124.182 122.820 -0.071 0.000 2.524 433 A HA 0.922 5.242 4.320 0.000 0.000 0.289 433 A C -1.221 176.337 177.584 -0.043 0.000 1.248 433 A CA -0.570 51.428 52.037 -0.065 0.000 0.712 433 A CB 1.943 20.882 19.000 -0.100 0.000 1.312 433 A HN 0.559 nan 8.150 nan 0.000 0.441 434 V N -0.267 119.626 119.914 -0.034 0.000 2.448 434 V HA 0.735 4.855 4.120 0.000 0.000 0.295 434 V C -0.129 175.964 176.094 -0.002 0.000 1.025 434 V CA -0.653 61.637 62.300 -0.017 0.000 0.859 434 V CB 0.441 32.253 31.823 -0.018 0.000 0.988 434 V HN 0.903 nan 8.190 nan 0.000 0.431 435 I N 2.675 123.255 120.570 0.016 0.000 3.021 435 I HA 0.719 4.889 4.170 0.000 0.000 0.303 435 I C 1.768 177.892 176.117 0.012 0.000 1.044 435 I CA 0.025 61.341 61.300 0.027 0.000 1.266 435 I CB 0.170 38.197 38.000 0.045 0.000 1.447 435 I HN 0.854 nan 8.210 nan 0.000 0.593 436 G N 1.661 110.468 108.800 0.012 0.000 3.869 436 G HA2 -0.355 3.605 3.960 0.000 0.000 0.260 436 G HA3 -0.355 3.605 3.960 0.000 0.000 0.260 436 G C 0.905 175.805 174.900 -0.001 0.000 0.870 436 G CA 1.680 46.782 45.100 0.004 0.000 0.731 436 G HN 0.906 nan 8.290 nan 0.000 1.403 437 E N -1.941 118.258 120.200 -0.001 0.000 2.505 437 E HA 0.162 4.512 4.350 0.000 0.000 0.212 437 E C 2.339 178.936 176.600 -0.006 0.000 0.825 437 E CA 0.489 56.887 56.400 -0.004 0.000 1.333 437 E CB 0.548 30.246 29.700 -0.004 0.000 1.319 437 E HN 0.349 nan 8.360 nan 0.000 0.658 438 S N 0.754 116.451 115.700 -0.004 0.000 2.309 438 S HA 0.179 4.649 4.470 0.000 0.000 0.206 438 S C 0.891 175.485 174.600 -0.010 0.000 1.028 438 S CA 0.724 58.919 58.200 -0.007 0.000 0.972 438 S CB 0.014 63.210 63.200 -0.007 0.000 0.961 438 S HN 0.208 nan 8.310 nan 0.000 0.449 439 A N 0.643 123.459 122.820 -0.007 0.000 2.295 439 A HA 0.704 5.024 4.320 0.000 0.000 0.318 439 A C 0.549 178.128 177.584 -0.009 0.000 1.134 439 A CA -0.186 51.845 52.037 -0.009 0.000 0.827 439 A CB 0.398 19.396 19.000 -0.003 0.000 1.136 439 A HN 0.685 nan 8.150 nan 0.000 0.493 440 G N -0.514 108.274 108.800 -0.019 0.000 2.599 440 G HA2 0.563 4.523 3.960 0.000 0.000 0.264 440 G HA3 0.563 4.523 3.960 0.000 0.000 0.264 440 G C -0.279 174.619 174.900 -0.004 0.000 1.200 440 G CA -0.329 44.757 45.100 -0.022 0.000 0.896 440 G HN 1.083 nan 8.290 nan 0.000 0.536 441 I N -1.939 118.629 120.570 -0.004 0.000 2.827 441 I HA 0.372 4.542 4.170 0.000 0.000 0.298 441 I C -0.512 175.584 176.117 -0.034 0.000 1.235 441 I CA -1.378 59.939 61.300 0.028 0.000 1.021 441 I CB 2.052 40.118 38.000 0.110 0.000 1.259 441 I HN 0.217 nan 8.210 nan 0.000 0.427 442 V N 4.163 124.023 119.914 -0.090 0.000 2.572 442 V HA 0.056 4.176 4.120 0.000 0.000 0.291 442 V C 0.063 176.139 176.094 -0.030 0.000 1.039 442 V CA -0.123 62.074 62.300 -0.172 0.000 1.055 442 V CB 1.045 32.560 31.823 -0.514 0.000 0.969 442 V HN 0.462 nan 8.190 nan 0.000 0.482 443 L N 9.573 130.748 121.223 -0.081 0.000 2.407 443 L HA 0.482 4.822 4.340 0.000 0.000 0.261 443 L C -2.127 174.738 176.870 -0.009 0.000 1.108 443 L CA -2.032 52.725 54.840 -0.138 0.000 0.995 443 L CB 0.674 42.630 42.059 -0.172 0.000 1.349 443 L HN 0.433 nan 8.230 nan 0.000 0.423 444 P HA 0.332 nan 4.420 nan 0.000 0.278 444 P C -0.794 176.532 177.300 0.044 0.000 1.238 444 P CA -0.056 63.102 63.100 0.097 0.000 0.794 444 P CB 1.418 33.241 31.700 0.206 0.000 0.955 445 I N 2.333 122.881 120.570 -0.036 0.000 2.656 445 I HA 0.413 4.583 4.170 0.000 0.000 0.292 445 I C -0.186 175.863 176.117 -0.114 0.000 1.144 445 I CA -0.887 60.316 61.300 -0.161 0.000 1.038 445 I CB 2.599 40.449 38.000 -0.250 0.000 1.244 445 I HN 0.233 nan 8.210 nan 0.000 0.420 446 I N 5.030 125.524 120.570 -0.127 0.000 2.441 446 I HA 0.789 4.959 4.170 0.000 0.000 0.295 446 I C -0.498 175.564 176.117 -0.091 0.000 0.994 446 I CA -0.237 61.016 61.300 -0.078 0.000 1.144 446 I CB 1.326 39.306 38.000 -0.034 0.000 1.314 446 I HN 0.727 nan 8.210 nan 0.000 0.445 447 A N 6.575 129.364 122.820 -0.052 0.000 2.365 447 A HA 0.778 5.098 4.320 0.000 0.000 0.318 447 A C -1.143 176.450 177.584 0.015 0.000 1.091 447 A CA -0.501 51.525 52.037 -0.018 0.000 0.763 447 A CB 1.302 20.291 19.000 -0.019 0.000 1.248 447 A HN 0.772 nan 8.150 nan 0.000 0.442 448 E N -0.058 120.177 120.200 0.059 0.000 2.340 448 E HA 0.568 4.918 4.350 0.000 0.000 0.273 448 E C -1.319 175.382 176.600 0.168 0.000 0.891 448 E CA -0.952 55.480 56.400 0.054 0.000 0.757 448 E CB 2.684 32.365 29.700 -0.032 0.000 1.231 448 E HN 0.820 nan 8.360 nan 0.000 0.439 449 V N -0.910 119.075 119.914 0.120 0.000 2.686 449 V HA 0.790 4.910 4.120 0.000 0.000 0.306 449 V C -0.467 175.696 176.094 0.114 0.000 1.065 449 V CA -0.541 61.864 62.300 0.174 0.000 0.894 449 V CB 1.474 33.356 31.823 0.099 0.000 1.004 449 V HN 0.819 nan 8.190 nan 0.000 0.424 450 T N 2.346 117.003 114.554 0.172 0.000 2.932 450 T HA 0.787 5.137 4.350 0.000 0.000 0.289 450 T C -2.858 171.891 174.700 0.082 0.000 1.039 450 T CA -2.160 59.999 62.100 0.097 0.000 1.024 450 T CB 1.895 70.819 68.868 0.092 0.000 1.090 450 T HN 0.748 nan 8.240 nan 0.000 0.496 451 P HA 0.189 nan 4.420 nan 0.000 0.275 451 P C 0.846 178.169 177.300 0.037 0.000 1.228 451 P CA -0.434 62.687 63.100 0.035 0.000 0.786 451 P CB 1.091 32.805 31.700 0.023 0.000 0.927 452 S N 3.339 119.054 115.700 0.025 0.000 2.406 452 S HA -0.007 4.463 4.470 0.000 0.000 0.224 452 S C 1.166 175.775 174.600 0.016 0.000 1.030 452 S CA 0.072 58.284 58.200 0.020 0.000 0.958 452 S CB -0.653 62.551 63.200 0.006 0.000 0.811 452 S HN 0.655 nan 8.310 nan 0.000 0.489 458 G N 0.118 108.907 108.800 -0.018 0.000 2.521 458 G HA2 0.658 4.618 3.960 0.000 0.000 0.323 458 G HA3 0.658 4.618 3.960 0.000 0.000 0.323 458 G C -0.678 174.197 174.900 -0.042 0.000 1.211 458 G CA -0.316 44.768 45.100 -0.028 0.000 0.979 458 G HN 0.106 nan 8.290 nan 0.000 0.490 459 R N -1.587 118.873 120.500 -0.067 0.000 2.939 459 R HA 0.628 4.968 4.340 0.000 0.000 0.254 459 R C -1.048 175.180 176.300 -0.119 0.000 1.123 459 R CA -0.913 55.142 56.100 -0.075 0.000 1.020 459 R CB 1.306 31.571 30.300 -0.059 0.000 1.206 459 R HN 0.284 nan 8.270 nan 0.000 0.491 460 V N 2.185 122.046 119.914 -0.089 0.000 2.333 460 V HA 0.344 4.464 4.120 0.000 0.000 0.274 460 V C -0.551 175.492 176.094 -0.084 0.000 1.028 460 V CA -0.524 61.720 62.300 -0.092 0.000 0.851 460 V CB 0.763 32.560 31.823 -0.042 0.000 1.000 460 V HN 0.456 nan 8.190 nan 0.000 0.456 461 I N 5.074 125.567 120.570 -0.129 0.000 2.307 461 I HA 0.751 4.921 4.170 0.000 0.000 0.289 461 I C 0.401 176.522 176.117 0.007 0.000 1.021 461 I CA 0.105 61.371 61.300 -0.058 0.000 1.224 461 I CB 1.245 39.208 38.000 -0.061 0.000 1.376 461 I HN 0.740 nan 8.210 nan 0.000 0.470 462 A N 4.139 126.984 122.820 0.043 0.000 2.594 462 A HA 0.929 5.249 4.320 0.000 0.000 0.295 462 A C -0.290 177.356 177.584 0.103 0.000 1.071 462 A CA -0.376 51.717 52.037 0.094 0.000 0.685 462 A CB 1.574 20.651 19.000 0.129 0.000 1.285 462 A HN 0.593 nan 8.150 nan 0.000 0.405 463 T N -1.766 112.868 114.554 0.133 0.000 2.693 463 T HA 0.919 5.269 4.350 0.000 0.000 0.278 463 T C 0.743 175.511 174.700 0.114 0.000 0.994 463 T CA 0.204 62.365 62.100 0.102 0.000 1.033 463 T CB 0.872 69.790 68.868 0.083 0.000 1.342 463 T HN 2.738 nan 8.240 nan 0.000 0.538 464 G N 0.485 109.328 108.800 0.073 0.000 2.698 464 G HA2 -0.227 3.733 3.960 0.000 0.000 0.233 464 G HA3 -0.227 3.733 3.960 0.000 0.000 0.233 464 G C 0.401 175.309 174.900 0.014 0.000 1.352 464 G CA 0.364 45.495 45.100 0.051 0.000 0.879 464 G HN 0.911 nan 8.290 nan 0.000 0.567 465 R N -0.713 119.773 120.500 -0.023 0.000 2.148 465 R HA 0.186 4.527 4.340 0.000 0.000 0.223 465 R C 2.085 178.314 176.300 -0.119 0.000 1.088 465 R CA 1.252 57.319 56.100 -0.055 0.000 0.985 465 R CB -0.198 30.070 30.300 -0.053 0.000 0.880 465 R HN 0.397 nan 8.270 nan 0.000 0.451 466 L N 1.354 122.430 121.223 -0.245 0.000 2.741 466 L HA 0.095 4.435 4.340 0.000 0.000 0.237 466 L C 1.924 178.714 176.870 -0.133 0.000 1.178 466 L CA -0.220 54.390 54.840 -0.384 0.000 0.973 466 L CB 0.034 41.478 42.059 -1.025 0.000 1.255 466 L HN 0.217 nan 8.230 nan 0.000 0.498 467 Q N 0.403 120.204 119.800 0.002 0.000 2.061 467 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 467 Q C 1.349 177.399 176.000 0.084 0.000 0.984 467 Q CA 1.727 57.595 55.803 0.108 0.000 0.846 467 Q CB -0.295 28.496 28.738 0.089 0.000 0.902 467 Q HN 0.522 nan 8.270 nan 0.000 0.421 468 E N 0.521 120.743 120.200 0.037 0.000 2.065 468 E HA -0.233 4.117 4.350 0.000 0.000 0.201 468 E C 1.979 178.604 176.600 0.042 0.000 1.016 468 E CA 1.659 58.076 56.400 0.028 0.000 0.818 468 E CB -0.213 29.491 29.700 0.007 0.000 0.749 468 E HN 0.344 nan 8.360 nan 0.000 0.453 469 I N 1.093 121.689 120.570 0.044 0.000 2.118 469 I HA -0.323 3.847 4.170 0.000 0.000 0.241 469 I C 2.396 178.585 176.117 0.120 0.000 1.070 469 I CA 1.649 62.992 61.300 0.072 0.000 1.327 469 I CB -0.732 37.306 38.000 0.064 0.000 1.034 469 I HN 0.078 nan 8.210 nan 0.000 0.405 470 A N 0.342 123.284 122.820 0.203 0.000 1.917 470 A HA -0.259 4.061 4.320 0.000 0.000 0.219 470 A C 2.399 180.023 177.584 0.067 0.000 1.182 470 A CA 2.005 54.131 52.037 0.148 0.000 0.633 470 A CB -0.650 18.454 19.000 0.173 0.000 0.819 470 A HN 0.460 nan 8.150 nan 0.000 0.448 471 R N -0.871 119.665 120.500 0.059 0.000 2.161 471 R HA -0.007 4.333 4.340 0.000 0.000 0.213 471 R C 2.087 178.400 176.300 0.021 0.000 1.055 471 R CA 1.014 57.131 56.100 0.029 0.000 0.996 471 R CB -0.243 30.070 30.300 0.021 0.000 0.901 471 R HN 0.782 nan 8.270 nan 0.000 0.456 472 E N 1.322 121.539 120.200 0.028 0.000 2.107 472 E HA -0.094 4.256 4.350 0.000 0.000 0.191 472 E C 1.822 178.432 176.600 0.018 0.000 0.982 472 E CA 0.883 57.294 56.400 0.019 0.000 0.809 472 E CB 0.094 29.805 29.700 0.018 0.000 0.756 472 E HN 0.321 nan 8.360 nan 0.000 0.459 473 A N 0.336 123.171 122.820 0.026 0.000 1.930 473 A HA -0.033 4.287 4.320 0.000 0.000 0.215 473 A C 2.263 179.854 177.584 0.012 0.000 1.176 473 A CA 0.774 52.823 52.037 0.020 0.000 0.632 473 A CB -0.206 18.811 19.000 0.028 0.000 0.819 473 A HN 0.201 nan 8.150 nan 0.000 0.445 474 V N -0.420 119.500 119.914 0.009 0.000 2.488 474 V HA -0.201 3.919 4.120 0.000 0.000 0.246 474 V C 2.494 178.586 176.094 -0.003 0.000 1.046 474 V CA 1.841 64.141 62.300 0.000 0.000 1.053 474 V CB -0.527 31.292 31.823 -0.006 0.000 0.679 474 V HN 0.646 nan 8.190 nan 0.000 0.458 475 M N 0.430 120.029 119.600 -0.001 0.000 2.149 475 M HA -0.201 4.279 4.480 0.000 0.000 0.261 475 M C 1.894 178.189 176.300 -0.008 0.000 1.064 475 M CA 1.893 57.190 55.300 -0.006 0.000 1.102 475 M CB -0.204 32.393 32.600 -0.004 0.000 1.369 475 M HN 0.401 nan 8.290 nan 0.000 0.408 476 N N -0.603 118.096 118.700 -0.002 0.000 2.333 476 N HA -0.077 4.663 4.740 0.000 0.000 0.178 476 N C 1.541 177.049 175.510 -0.003 0.000 1.018 476 N CA 0.805 53.853 53.050 -0.004 0.000 0.882 476 N CB -0.547 37.942 38.487 0.003 0.000 0.984 476 N HN 0.201 nan 8.380 nan 0.000 0.434 477 V N 1.472 121.389 119.914 0.005 0.000 2.287 477 V HA -0.249 3.871 4.120 0.000 0.000 0.248 477 V C 2.250 178.343 176.094 -0.001 0.000 1.053 477 V CA 2.452 64.761 62.300 0.015 0.000 1.027 477 V CB -0.827 31.010 31.823 0.023 0.000 0.646 477 V HN 0.481 nan 8.190 nan 0.000 0.447 478 S N 0.434 116.126 115.700 -0.012 0.000 2.419 478 S HA -0.144 4.327 4.470 0.000 0.000 0.235 478 S C 1.995 176.563 174.600 -0.054 0.000 1.019 478 S CA 1.519 59.704 58.200 -0.025 0.000 0.982 478 S CB -0.622 62.565 63.200 -0.022 0.000 0.789 478 S HN 0.802 nan 8.310 nan 0.000 0.490 479 A N 2.310 125.093 122.820 -0.063 0.000 1.874 479 A HA 0.174 4.494 4.320 0.000 0.000 0.214 479 A C 2.190 179.678 177.584 -0.161 0.000 1.189 479 A CA 1.044 53.026 52.037 -0.092 0.000 0.615 479 A CB -0.749 18.208 19.000 -0.071 0.000 0.830 479 A HN 0.544 nan 8.150 nan 0.000 0.443 480 I N 0.479 120.956 120.570 -0.154 0.000 2.163 480 I HA -0.236 3.934 4.170 0.000 0.000 0.243 480 I C 2.103 178.063 176.117 -0.261 0.000 1.085 480 I CA 1.915 63.062 61.300 -0.255 0.000 1.347 480 I CB -0.775 37.161 38.000 -0.106 0.000 1.044 480 I HN 0.381 nan 8.210 nan 0.000 0.408 481 I N 1.464 121.968 120.570 -0.110 0.000 2.236 481 I HA -0.365 3.805 4.170 0.000 0.000 0.249 481 I C 2.565 178.592 176.117 -0.150 0.000 1.102 481 I CA 2.190 63.434 61.300 -0.093 0.000 1.365 481 I CB -0.526 37.457 38.000 -0.029 0.000 1.051 481 I HN 0.297 nan 8.210 nan 0.000 0.420 482 K N 1.283 121.590 120.400 -0.155 0.000 2.137 482 K HA -0.137 4.184 4.320 0.000 0.000 0.202 482 K C 2.039 178.546 176.600 -0.156 0.000 1.052 482 K CA 1.227 57.442 56.287 -0.120 0.000 0.961 482 K CB -0.065 32.380 32.500 -0.092 0.000 0.741 482 K HN -0.090 nan 8.250 nan 0.000 0.452 483 K N -0.633 119.604 120.400 -0.272 0.000 2.002 483 K HA -0.108 4.212 4.320 0.000 0.000 0.209 483 K C 1.696 178.169 176.600 -0.210 0.000 1.048 483 K CA 1.887 57.977 56.287 -0.328 0.000 0.930 483 K CB -0.238 31.890 32.500 -0.620 0.000 0.714 483 K HN 0.230 nan 8.250 nan 0.000 0.438 484 Y N -0.292 119.887 120.300 -0.202 0.000 2.266 484 Y HA 0.116 4.666 4.550 0.000 0.000 0.294 484 Y C 1.876 177.599 175.900 -0.295 0.000 1.127 484 Y CA 0.705 58.607 58.100 -0.330 0.000 1.140 484 Y CB -1.362 36.715 38.460 -0.638 0.000 1.071 484 Y HN 0.144 nan 8.280 nan 0.000 0.525 485 T N -1.716 112.739 114.554 -0.164 0.000 3.225 485 T HA 0.460 4.810 4.350 0.000 0.000 0.347 485 T C 1.509 176.171 174.700 -0.063 0.000 1.254 485 T CA 0.251 62.292 62.100 -0.098 0.000 0.950 485 T CB 0.462 69.287 68.868 -0.070 0.000 1.873 485 T HN 0.258 nan 8.240 nan 0.000 0.563 486 G N -0.844 107.930 108.800 -0.043 0.000 2.766 486 G HA2 0.206 4.166 3.960 0.000 0.000 0.201 486 G HA3 0.206 4.166 3.960 0.000 0.000 0.201 486 G C 0.104 174.986 174.900 -0.030 0.000 1.177 486 G CA -0.665 44.416 45.100 -0.032 0.000 0.773 486 G HN 0.724 nan 8.290 nan 0.000 0.648 487 R N 2.040 122.528 120.500 -0.020 0.000 3.841 487 R HA -0.121 4.219 4.340 0.000 0.000 0.164 487 R C -1.029 175.257 176.300 -0.023 0.000 0.560 487 R CA 0.655 56.746 56.100 -0.015 0.000 0.881 487 R CB -0.267 30.031 30.300 -0.004 0.000 1.050 487 R HN 0.345 nan 8.270 nan 0.000 0.289 488 D N 4.494 124.883 120.400 -0.019 0.000 2.493 488 D HA 0.114 4.754 4.640 0.000 0.000 0.235 488 D C 1.541 177.831 176.300 -0.016 0.000 1.117 488 D CA -0.362 53.625 54.000 -0.022 0.000 0.930 488 D CB 0.415 41.203 40.800 -0.020 0.000 1.010 488 D HN 0.457 nan 8.370 nan 0.000 0.514 489 I N 1.383 121.943 120.570 -0.015 0.000 2.442 489 I HA -0.403 3.767 4.170 0.000 0.000 0.261 489 I C 2.226 178.333 176.117 -0.015 0.000 1.132 489 I CA 0.726 62.018 61.300 -0.013 0.000 1.412 489 I CB -0.042 37.950 38.000 -0.014 0.000 1.091 489 I HN 0.285 nan 8.210 nan 0.000 0.448 490 S N 0.944 116.634 115.700 -0.017 0.000 2.378 490 S HA -0.256 4.214 4.470 0.000 0.000 0.229 490 S C 1.461 176.053 174.600 -0.013 0.000 1.052 490 S CA 2.037 60.227 58.200 -0.016 0.000 1.084 490 S CB -0.392 62.798 63.200 -0.016 0.000 0.950 490 S HN 0.525 nan 8.310 nan 0.000 0.440 491 N N 0.730 119.425 118.700 -0.009 0.000 2.609 491 N HA 0.084 4.825 4.740 0.000 0.000 0.190 491 N C -0.067 175.444 175.510 0.000 0.000 1.157 491 N CA 0.642 53.690 53.050 -0.004 0.000 0.918 491 N CB -0.208 38.278 38.487 -0.002 0.000 0.978 491 N HN 0.492 nan 8.380 nan 0.000 0.448 492 M N -0.318 119.280 119.600 -0.003 0.000 2.530 492 M HA 0.269 4.749 4.480 0.000 0.000 0.307 492 M C -1.119 175.170 176.300 -0.017 0.000 1.161 492 M CA -0.913 54.390 55.300 0.004 0.000 0.903 492 M CB 2.207 34.815 32.600 0.013 0.000 1.711 492 M HN -0.262 nan 8.290 nan 0.000 0.451 493 D N 2.322 122.711 120.400 -0.018 0.000 2.295 493 D HA 0.338 4.978 4.640 0.000 0.000 0.248 493 D C -0.742 175.472 176.300 -0.143 0.000 1.154 493 D CA -0.042 53.885 54.000 -0.122 0.000 0.857 493 D CB 1.453 42.172 40.800 -0.135 0.000 1.117 493 D HN 0.172 nan 8.370 nan 0.000 0.468 494 V N 4.391 124.187 119.914 -0.196 0.000 2.427 494 V HA 0.212 4.332 4.120 0.000 0.000 0.286 494 V C 0.095 176.044 176.094 -0.242 0.000 1.034 494 V CA -0.583 61.655 62.300 -0.104 0.000 0.893 494 V CB 1.120 32.912 31.823 -0.051 0.000 0.982 494 V HN 0.496 nan 8.190 nan 0.000 0.452 495 H N 5.481 124.545 119.070 -0.011 0.000 2.589 495 H HA 0.585 5.141 4.556 0.000 0.000 0.335 495 H C -0.903 174.407 175.328 -0.030 0.000 1.019 495 H CA -0.477 55.565 56.048 -0.010 0.000 1.213 495 H CB 2.388 32.146 29.762 -0.005 0.000 1.472 495 H HN 0.446 nan 8.280 nan 0.000 0.508 496 I N 2.887 123.492 120.570 0.058 0.000 2.498 496 I HA 0.204 4.374 4.170 0.000 0.000 0.290 496 I C -0.648 175.426 176.117 -0.070 0.000 1.032 496 I CA -0.388 60.886 61.300 -0.043 0.000 1.073 496 I CB 2.230 40.174 38.000 -0.092 0.000 1.251 496 I HN 0.451 nan 8.210 nan 0.000 0.426 497 Q N 4.827 124.530 119.800 -0.160 0.000 2.389 497 Q HA 0.494 4.834 4.340 0.000 0.000 0.277 497 Q C -1.578 174.263 176.000 -0.266 0.000 1.082 497 Q CA -0.711 55.027 55.803 -0.108 0.000 0.810 497 Q CB 3.015 31.771 28.738 0.030 0.000 1.374 497 Q HN 0.394 nan 8.270 nan 0.000 0.422 498 F N 1.121 121.130 119.950 0.098 0.000 2.368 498 F HA 0.239 4.766 4.527 -0.000 0.000 0.362 498 F C 0.057 175.999 175.800 0.238 0.000 1.137 498 F CA -0.747 57.336 58.000 0.138 0.000 1.161 498 F CB 0.726 39.805 39.000 0.132 0.000 1.265 498 F HN 0.177 nan 8.300 nan 0.000 0.530 499 V N 4.219 124.295 119.914 0.271 0.000 2.450 499 V HA 0.503 4.623 4.120 0.000 0.000 0.281 499 V C 0.680 176.992 176.094 0.363 0.000 1.019 499 V CA 0.516 62.955 62.300 0.233 0.000 1.062 499 V CB -0.100 31.812 31.823 0.149 0.000 0.979 499 V HN 1.029 nan 8.190 nan 0.000 0.477 500 G N 3.865 112.803 108.800 0.229 0.000 2.381 500 G HA2 0.153 4.113 3.960 0.000 0.000 0.672 500 G HA3 0.153 4.113 3.960 0.000 0.000 0.672 500 G C -0.468 174.301 174.900 -0.219 0.000 1.324 500 G CA -0.281 44.797 45.100 -0.036 0.000 0.975 500 G HN 0.980 nan 8.290 nan 0.000 0.593 501 T N -0.294 113.880 114.554 -0.632 0.000 2.906 501 T HA 0.645 4.995 4.350 0.000 0.000 0.302 501 T C -1.356 173.042 174.700 -0.503 0.000 1.002 501 T CA -0.435 61.453 62.100 -0.354 0.000 0.988 501 T CB 0.528 69.302 68.868 -0.156 0.000 0.972 501 T HN 0.771 nan 8.240 nan 0.000 0.447 502 Y N 3.583 123.871 120.300 -0.020 0.000 2.842 502 Y HA 0.396 4.946 4.550 0.000 0.000 0.334 502 Y C 0.512 176.377 175.900 -0.059 0.000 1.019 502 Y CA -1.005 57.069 58.100 -0.043 0.000 1.258 502 Y CB 0.763 39.173 38.460 -0.083 0.000 1.106 502 Y HN 0.701 nan 8.280 nan 0.000 0.545 503 E N 1.073 121.298 120.200 0.040 0.000 2.242 503 E HA 0.494 4.844 4.350 0.000 0.000 0.275 503 E C 1.149 177.763 176.600 0.024 0.000 1.002 503 E CA -0.209 56.202 56.400 0.018 0.000 0.841 503 E CB 1.208 30.905 29.700 -0.006 0.000 1.109 503 E HN 0.732 nan 8.360 nan 0.000 0.394 504 G N 2.078 110.884 108.800 0.011 0.000 2.256 504 G HA2 -0.279 3.681 3.960 0.000 0.000 0.279 504 G HA3 -0.279 3.681 3.960 0.000 0.000 0.279 504 G C 0.178 175.086 174.900 0.013 0.000 0.998 504 G CA 0.679 45.784 45.100 0.008 0.000 0.720 504 G HN 0.387 nan 8.290 nan 0.000 0.521 505 V N -0.318 119.611 119.914 0.026 0.000 2.644 505 V HA 0.659 4.779 4.120 0.000 0.000 0.295 505 V C 0.293 176.368 176.094 -0.032 0.000 1.053 505 V CA -0.177 62.134 62.300 0.019 0.000 0.987 505 V CB 1.879 33.742 31.823 0.066 0.000 1.006 505 V HN 0.452 nan 8.190 nan 0.000 0.472 506 E N 2.066 122.238 120.200 -0.046 0.000 2.274 506 E HA 0.591 4.941 4.350 0.000 0.000 0.269 506 E C -0.058 176.502 176.600 -0.065 0.000 0.891 506 E CA -0.448 55.918 56.400 -0.057 0.000 0.784 506 E CB 1.718 31.396 29.700 -0.036 0.000 1.225 506 E HN 0.795 nan 8.360 nan 0.000 0.412 507 G N 2.539 111.292 108.800 -0.079 0.000 2.563 507 G HA2 0.202 4.162 3.960 0.000 0.000 0.283 507 G HA3 0.202 4.162 3.960 0.000 0.000 0.283 507 G C -0.539 174.339 174.900 -0.038 0.000 1.309 507 G CA -0.525 44.535 45.100 -0.067 0.000 1.022 507 G HN 0.632 nan 8.290 nan 0.000 0.501 508 D N 0.374 120.759 120.400 -0.025 0.000 2.225 508 D HA 0.314 4.954 4.640 0.000 0.000 0.248 508 D C 0.963 177.260 176.300 -0.006 0.000 1.096 508 D CA -0.055 53.936 54.000 -0.015 0.000 0.863 508 D CB 1.485 42.276 40.800 -0.015 0.000 1.156 508 D HN 0.437 nan 8.370 nan 0.000 0.450 509 S N 0.715 116.411 115.700 -0.005 0.000 2.540 509 S HA 0.087 4.557 4.470 0.000 0.000 0.272 509 S C 1.128 175.733 174.600 0.008 0.000 1.357 509 S CA -0.169 58.032 58.200 0.002 0.000 1.011 509 S CB 0.286 63.485 63.200 -0.001 0.000 0.852 509 S HN 0.797 nan 8.310 nan 0.000 0.535 510 A N 0.523 123.352 122.820 0.014 0.000 2.596 510 A HA -0.156 4.164 4.320 0.000 0.000 0.309 510 A C 0.951 178.545 177.584 0.017 0.000 1.501 510 A CA 0.964 53.011 52.037 0.017 0.000 0.888 510 A CB -2.345 16.662 19.000 0.011 0.000 0.983 510 A HN 1.859 nan 8.150 nan 0.000 0.432 511 S N -1.139 114.577 115.700 0.026 0.000 2.599 511 S HA 0.156 4.626 4.470 0.000 0.000 0.303 511 S C 1.329 175.938 174.600 0.016 0.000 1.267 511 S CA 0.435 58.649 58.200 0.024 0.000 1.055 511 S CB -0.136 63.095 63.200 0.051 0.000 0.790 511 S HN 1.327 nan 8.310 nan 0.000 0.500 512 I N 2.359 122.931 120.570 0.003 0.000 3.645 512 I HA 0.096 4.266 4.170 0.000 0.000 0.300 512 I C 1.788 177.899 176.117 -0.011 0.000 1.260 512 I CA 0.236 61.534 61.300 -0.004 0.000 1.365 512 I CB -0.380 37.613 38.000 -0.012 0.000 1.077 512 I HN 0.534 nan 8.210 nan 0.000 0.439 513 S N 2.326 118.018 115.700 -0.013 0.000 2.370 513 S HA -0.070 4.400 4.470 0.000 0.000 0.226 513 S C 1.947 176.528 174.600 -0.031 0.000 1.033 513 S CA 1.543 59.729 58.200 -0.025 0.000 1.011 513 S CB -0.516 62.669 63.200 -0.024 0.000 0.852 513 S HN 0.470 nan 8.310 nan 0.000 0.457 514 I N 1.981 122.539 120.570 -0.022 0.000 2.141 514 I HA -0.118 4.052 4.170 0.000 0.000 0.236 514 I C 2.935 179.035 176.117 -0.027 0.000 1.071 514 I CA 0.862 62.135 61.300 -0.045 0.000 1.345 514 I CB -0.906 37.080 38.000 -0.023 0.000 1.066 514 I HN 0.285 nan 8.210 nan 0.000 0.406 515 A N 0.817 123.634 122.820 -0.006 0.000 1.944 515 A HA -0.341 3.979 4.320 0.000 0.000 0.222 515 A C 2.345 179.933 177.584 0.006 0.000 1.237 515 A CA 3.122 55.162 52.037 0.005 0.000 0.668 515 A CB -1.537 17.470 19.000 0.012 0.000 0.830 515 A HN 0.480 nan 8.150 nan 0.000 0.471 516 T N -0.224 114.328 114.554 -0.003 0.000 2.746 516 T HA 0.042 4.392 4.350 0.000 0.000 0.267 516 T C 2.190 176.891 174.700 0.001 0.000 1.039 516 T CA 1.671 63.770 62.100 -0.001 0.000 1.142 516 T CB -0.460 68.402 68.868 -0.010 0.000 0.866 516 T HN 0.699 nan 8.240 nan 0.000 0.444 517 A N 0.895 123.706 122.820 -0.014 0.000 1.930 517 A HA -0.013 4.307 4.320 0.000 0.000 0.217 517 A C 2.559 180.141 177.584 -0.004 0.000 1.175 517 A CA 1.129 53.156 52.037 -0.017 0.000 0.627 517 A CB -0.885 18.085 19.000 -0.049 0.000 0.815 517 A HN 0.359 nan 8.150 nan 0.000 0.443 518 V N 0.108 120.020 119.914 -0.003 0.000 2.343 518 V HA -0.249 3.871 4.120 0.000 0.000 0.247 518 V C 2.371 178.483 176.094 0.030 0.000 1.051 518 V CA 1.972 64.278 62.300 0.011 0.000 1.036 518 V CB -0.627 31.200 31.823 0.006 0.000 0.654 518 V HN 0.574 nan 8.190 nan 0.000 0.451 519 I N 0.024 120.619 120.570 0.041 0.000 2.394 519 I HA -0.206 3.964 4.170 0.000 0.000 0.251 519 I C 2.612 178.768 176.117 0.064 0.000 1.136 519 I CA 1.661 63.002 61.300 0.069 0.000 1.425 519 I CB -0.231 37.826 38.000 0.095 0.000 1.079 519 I HN 0.349 nan 8.210 nan 0.000 0.425 520 S N 0.359 116.087 115.700 0.047 0.000 2.414 520 S HA -0.032 4.438 4.470 0.000 0.000 0.227 520 S C 2.170 176.794 174.600 0.040 0.000 1.022 520 S CA 1.002 59.230 58.200 0.046 0.000 0.958 520 S CB -0.033 63.191 63.200 0.040 0.000 0.797 520 S HN 0.425 nan 8.310 nan 0.000 0.493 521 A N 1.802 124.641 122.820 0.033 0.000 1.841 521 A HA 0.039 4.359 4.320 0.000 0.000 0.214 521 A C 2.038 179.643 177.584 0.034 0.000 1.195 521 A CA 1.534 53.590 52.037 0.031 0.000 0.611 521 A CB -0.983 18.035 19.000 0.030 0.000 0.835 521 A HN 0.579 nan 8.150 nan 0.000 0.443 522 I N -0.054 120.538 120.570 0.037 0.000 2.113 522 I HA -0.301 3.869 4.170 0.000 0.000 0.242 522 I C 2.396 178.536 176.117 0.038 0.000 1.064 522 I CA 1.807 63.129 61.300 0.036 0.000 1.320 522 I CB -0.324 37.698 38.000 0.036 0.000 1.028 522 I HN 0.302 nan 8.210 nan 0.000 0.406 523 E N 0.529 120.758 120.200 0.049 0.000 2.216 523 E HA -0.003 4.347 4.350 0.000 0.000 0.192 523 E C 1.522 178.146 176.600 0.040 0.000 0.988 523 E CA 0.904 57.334 56.400 0.051 0.000 0.834 523 E CB -0.264 29.480 29.700 0.072 0.000 0.772 523 E HN 0.554 nan 8.360 nan 0.000 0.479 524 G N 2.005 110.828 108.800 0.038 0.000 2.298 524 G HA2 -0.273 3.687 3.960 0.000 0.000 0.287 524 G HA3 -0.273 3.687 3.960 0.000 0.000 0.287 524 G C -0.022 174.898 174.900 0.033 0.000 1.075 524 G CA 0.335 45.454 45.100 0.032 0.000 0.960 524 G HN 0.193 nan 8.290 nan 0.000 0.502 525 I N 0.705 121.300 120.570 0.043 0.000 2.406 525 I HA 0.376 4.546 4.170 0.000 0.000 0.290 525 I C -2.090 174.067 176.117 0.067 0.000 0.999 525 I CA -2.719 58.608 61.300 0.045 0.000 1.124 525 I CB 2.429 40.459 38.000 0.050 0.000 1.289 525 I HN -0.078 nan 8.210 nan 0.000 0.441 526 P HA 0.251 nan 4.420 nan 0.000 0.274 526 P C -0.841 176.600 177.300 0.236 0.000 1.246 526 P CA -0.354 62.830 63.100 0.140 0.000 0.795 526 P CB 0.949 32.743 31.700 0.157 0.000 1.006 527 V N 1.059 121.092 119.914 0.198 0.000 2.667 527 V HA 0.265 4.385 4.120 0.000 0.000 0.308 527 V C -0.043 175.981 176.094 -0.116 0.000 1.048 527 V CA -0.532 61.832 62.300 0.106 0.000 0.928 527 V CB 1.784 33.622 31.823 0.026 0.000 1.004 527 V HN 0.521 nan 8.190 nan 0.000 0.444 528 D N 2.732 122.934 120.400 -0.330 0.000 2.348 528 D HA 0.130 4.771 4.640 0.000 0.000 0.253 528 D C 0.600 176.671 176.300 -0.382 0.000 1.161 528 D CA -0.028 53.487 54.000 -0.808 0.000 0.876 528 D CB 1.637 41.997 40.800 -0.734 0.000 1.160 528 D HN 0.384 nan 8.370 nan 0.000 0.459 529 Q N 1.656 121.257 119.800 -0.331 0.000 2.425 529 Q HA -0.017 4.323 4.340 0.000 0.000 0.204 529 Q C 1.503 177.435 176.000 -0.112 0.000 0.933 529 Q CA 0.289 56.004 55.803 -0.145 0.000 0.939 529 Q CB 0.057 28.755 28.738 -0.066 0.000 1.044 529 Q HN 0.588 nan 8.270 nan 0.000 0.513 530 S N -1.295 114.316 115.700 -0.147 0.000 2.593 530 S HA 0.126 4.596 4.470 0.000 0.000 0.217 530 S C 0.622 175.176 174.600 -0.078 0.000 0.966 530 S CA -0.361 57.787 58.200 -0.086 0.000 0.914 530 S CB 0.193 63.349 63.200 -0.074 0.000 0.776 530 S HN -0.036 nan 8.310 nan 0.000 0.523 531 V N 1.822 121.679 119.914 -0.094 0.000 2.409 531 V HA 0.784 4.904 4.120 0.000 0.000 0.290 531 V C 0.356 176.402 176.094 -0.079 0.000 1.017 531 V CA -0.789 61.467 62.300 -0.074 0.000 0.841 531 V CB 0.525 32.312 31.823 -0.060 0.000 1.003 531 V HN 0.484 nan 8.190 nan 0.000 0.426 532 A N 6.353 129.122 122.820 -0.086 0.000 2.246 532 A HA 1.032 5.352 4.320 0.000 0.000 0.291 532 A C -0.163 177.376 177.584 -0.074 0.000 1.103 532 A CA -0.419 51.564 52.037 -0.090 0.000 0.844 532 A CB 1.252 20.181 19.000 -0.117 0.000 1.136 532 A HN 1.166 nan 8.150 nan 0.000 0.500 533 M N -1.394 118.165 119.600 -0.070 0.000 2.924 533 M HA 0.814 5.294 4.480 0.000 0.000 0.271 533 M C -0.815 175.453 176.300 -0.053 0.000 1.280 533 M CA -0.397 54.867 55.300 -0.059 0.000 0.813 533 M CB 1.908 34.477 32.600 -0.051 0.000 1.658 533 M HN 0.924 nan 8.290 nan 0.000 0.467 534 T N -0.553 113.973 114.554 -0.046 0.000 3.559 534 T HA 0.659 5.009 4.350 0.000 0.000 0.391 534 T C -1.319 173.362 174.700 -0.032 0.000 1.522 534 T CA 0.295 62.373 62.100 -0.038 0.000 1.159 534 T CB 1.126 69.970 68.868 -0.041 0.000 1.384 534 T HN 1.652 nan 8.240 nan 0.000 0.475 535 G N 1.988 110.774 108.800 -0.023 0.000 2.442 535 G HA2 0.515 4.475 3.960 0.000 0.000 0.296 535 G HA3 0.515 4.475 3.960 0.000 0.000 0.296 535 G C -1.445 173.449 174.900 -0.010 0.000 1.564 535 G CA -0.563 44.526 45.100 -0.019 0.000 0.828 535 G HN 0.773 nan 8.290 nan 0.000 0.571 536 S N -0.209 115.486 115.700 -0.008 0.000 2.437 536 S HA 0.582 5.052 4.470 0.000 0.000 0.305 536 S C -0.338 174.263 174.600 0.002 0.000 1.109 536 S CA -0.492 57.707 58.200 -0.002 0.000 1.099 536 S CB 1.470 64.669 63.200 -0.003 0.000 1.004 536 S HN 0.759 nan 8.310 nan 0.000 0.475 537 L N 4.312 125.538 121.223 0.006 0.000 2.275 537 L HA 0.531 4.871 4.340 0.000 0.000 0.288 537 L C 0.394 177.272 176.870 0.013 0.000 1.046 537 L CA -0.056 54.790 54.840 0.010 0.000 0.805 537 L CB 1.144 43.211 42.059 0.013 0.000 1.193 537 L HN 0.706 nan 8.230 nan 0.000 0.426 538 S N 3.210 118.919 115.700 0.016 0.000 2.614 538 S HA 0.217 4.687 4.470 0.000 0.000 0.265 538 S C 1.189 175.800 174.600 0.017 0.000 1.303 538 S CA -0.523 57.687 58.200 0.016 0.000 1.000 538 S CB 1.432 64.644 63.200 0.020 0.000 0.935 538 S HN 0.500 nan 8.310 nan 0.000 0.551 539 V N 1.697 121.617 119.914 0.011 0.000 2.594 539 V HA -0.122 3.998 4.120 0.000 0.000 0.253 539 V C 2.579 178.677 176.094 0.007 0.000 1.069 539 V CA 2.134 64.436 62.300 0.003 0.000 1.082 539 V CB -0.896 30.925 31.823 -0.003 0.000 0.680 539 V HN 0.996 nan 8.190 nan 0.000 0.469 540 K N -0.463 119.952 120.400 0.025 0.000 2.365 540 K HA 0.085 4.405 4.320 0.000 0.000 0.197 540 K C 1.431 178.078 176.600 0.079 0.000 1.042 540 K CA 1.005 57.319 56.287 0.045 0.000 0.987 540 K CB 0.395 32.922 32.500 0.045 0.000 0.779 540 K HN 0.527 nan 8.250 nan 0.000 0.484 541 G N 1.231 110.073 108.800 0.070 0.000 2.205 541 G HA2 -0.156 3.804 3.960 0.000 0.000 0.180 541 G HA3 -0.156 3.804 3.960 0.000 0.000 0.180 541 G C -0.495 174.447 174.900 0.070 0.000 1.004 541 G CA -0.226 44.933 45.100 0.098 0.000 0.670 541 G HN 0.391 nan 8.290 nan 0.000 0.496 542 E N 0.339 120.569 120.200 0.049 0.000 2.371 542 E HA 0.500 4.850 4.350 0.000 0.000 0.257 542 E C -0.308 176.302 176.600 0.017 0.000 1.134 542 E CA -0.547 55.872 56.400 0.031 0.000 0.919 542 E CB 2.121 31.836 29.700 0.025 0.000 1.025 542 E HN 0.146 nan 8.360 nan 0.000 0.438 543 V N 3.032 122.949 119.914 0.005 0.000 2.294 543 V HA 0.157 4.277 4.120 0.000 0.000 0.272 543 V C 0.312 176.404 176.094 -0.005 0.000 1.027 543 V CA -0.458 61.840 62.300 -0.003 0.000 0.823 543 V CB 0.081 31.895 31.823 -0.014 0.000 1.030 543 V HN 0.436 nan 8.190 nan 0.000 0.457 544 L N 7.421 128.642 121.223 -0.002 0.000 2.452 544 L HA 0.336 4.676 4.340 0.000 0.000 0.267 544 L C -1.901 174.964 176.870 -0.009 0.000 1.188 544 L CA -1.608 53.230 54.840 -0.004 0.000 0.821 544 L CB 0.372 42.430 42.059 -0.001 0.000 1.102 544 L HN 0.354 nan 8.230 nan 0.000 0.470 545 P HA 0.164 nan 4.420 nan 0.000 0.272 545 P C -0.940 176.352 177.300 -0.013 0.000 1.240 545 P CA -0.185 62.907 63.100 -0.013 0.000 0.791 545 P CB 1.017 32.711 31.700 -0.011 0.000 0.978 546 V N -2.711 117.194 119.914 -0.016 0.000 3.087 546 V HA 0.856 4.976 4.120 0.000 0.000 0.306 546 V C -0.069 176.014 176.094 -0.018 0.000 1.187 546 V CA -0.883 61.407 62.300 -0.017 0.000 0.999 546 V CB 1.544 33.355 31.823 -0.020 0.000 1.049 546 V HN 0.696 nan 8.190 nan 0.000 0.431 547 G N 0.804 109.593 108.800 -0.018 0.000 2.569 547 G HA2 0.561 4.521 3.960 0.000 0.000 0.249 547 G HA3 0.561 4.521 3.960 0.000 0.000 0.249 547 G C 1.058 175.945 174.900 -0.021 0.000 1.216 547 G CA 0.075 45.165 45.100 -0.018 0.000 0.845 547 G HN 2.603 nan 8.290 nan 0.000 0.568 548 G N -0.722 108.066 108.800 -0.021 0.000 2.143 548 G HA2 -0.264 3.696 3.960 0.000 0.000 0.249 548 G HA3 -0.264 3.696 3.960 0.000 0.000 0.249 548 G C 1.267 176.151 174.900 -0.028 0.000 0.981 548 G CA 0.657 45.743 45.100 -0.024 0.000 0.665 548 G HN 1.035 nan 8.290 nan 0.000 0.528 549 V N 0.936 120.833 119.914 -0.027 0.000 2.233 549 V HA -0.331 3.789 4.120 0.000 0.000 0.252 549 V C 3.088 179.162 176.094 -0.033 0.000 1.063 549 V CA 3.491 65.772 62.300 -0.031 0.000 1.032 549 V CB -1.192 30.614 31.823 -0.028 0.000 0.645 549 V HN 0.644 nan 8.190 nan 0.000 0.446 550 T N -0.356 114.181 114.554 -0.028 0.000 2.653 550 T HA -0.345 4.005 4.350 0.000 0.000 0.268 550 T C 1.823 176.498 174.700 -0.042 0.000 1.035 550 T CA 2.152 64.234 62.100 -0.029 0.000 1.154 550 T CB -0.379 68.476 68.868 -0.022 0.000 0.862 550 T HN 0.601 nan 8.240 nan 0.000 0.441 551 Q N 1.011 120.788 119.800 -0.038 0.000 2.083 551 Q HA 0.077 4.417 4.340 0.000 0.000 0.198 551 Q C 2.358 178.328 176.000 -0.050 0.000 0.969 551 Q CA 1.011 56.788 55.803 -0.043 0.000 0.838 551 Q CB -0.222 28.497 28.738 -0.032 0.000 0.900 551 Q HN 0.487 nan 8.270 nan 0.000 0.436 552 K N 0.500 120.871 120.400 -0.048 0.000 2.063 552 K HA -0.126 4.194 4.320 0.000 0.000 0.208 552 K C 2.062 178.621 176.600 -0.068 0.000 1.048 552 K CA 1.395 57.648 56.287 -0.057 0.000 0.928 552 K CB -0.295 32.172 32.500 -0.054 0.000 0.713 552 K HN 0.191 nan 8.250 nan 0.000 0.442 553 I N 1.422 121.955 120.570 -0.062 0.000 2.202 553 I HA -0.250 3.920 4.170 0.000 0.000 0.242 553 I C 2.221 178.289 176.117 -0.080 0.000 1.091 553 I CA 1.320 62.581 61.300 -0.065 0.000 1.368 553 I CB -0.338 37.632 38.000 -0.049 0.000 1.058 553 I HN 0.186 nan 8.210 nan 0.000 0.410 554 E N 1.123 121.267 120.200 -0.093 0.000 2.065 554 E HA -0.325 4.025 4.350 0.000 0.000 0.201 554 E C 2.338 178.877 176.600 -0.101 0.000 1.016 554 E CA 1.704 58.029 56.400 -0.126 0.000 0.818 554 E CB -0.351 29.265 29.700 -0.140 0.000 0.749 554 E HN 0.553 nan 8.360 nan 0.000 0.453 555 A N 1.440 124.212 122.820 -0.081 0.000 1.892 555 A HA -0.258 4.062 4.320 0.000 0.000 0.218 555 A C 2.379 179.898 177.584 -0.108 0.000 1.188 555 A CA 2.186 54.176 52.037 -0.078 0.000 0.631 555 A CB -0.962 17.995 19.000 -0.071 0.000 0.822 555 A HN 0.342 nan 8.150 nan 0.000 0.447 556 A N 0.017 122.768 122.820 -0.115 0.000 1.842 556 A HA -0.157 4.163 4.320 0.000 0.000 0.217 556 A C 1.954 179.485 177.584 -0.089 0.000 1.206 556 A CA 1.945 53.909 52.037 -0.121 0.000 0.630 556 A CB -0.964 17.977 19.000 -0.098 0.000 0.839 556 A HN 0.504 nan 8.150 nan 0.000 0.447 557 I N -0.068 120.461 120.570 -0.069 0.000 2.178 557 I HA -0.437 3.733 4.170 0.000 0.000 0.243 557 I C 2.717 178.811 176.117 -0.037 0.000 1.019 557 I CA 2.441 63.713 61.300 -0.047 0.000 1.294 557 I CB -0.621 37.343 38.000 -0.061 0.000 0.996 557 I HN 0.469 nan 8.210 nan 0.000 0.415 558 Q N -0.619 119.152 119.800 -0.049 0.000 2.167 558 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 558 Q C 2.164 178.180 176.000 0.027 0.000 0.970 558 Q CA 1.437 57.232 55.803 -0.012 0.000 0.855 558 Q CB -0.223 28.509 28.738 -0.011 0.000 0.911 558 Q HN 0.672 nan 8.270 nan 0.000 0.438 559 A N -0.229 122.590 122.820 -0.002 0.000 2.251 559 A HA 0.305 4.625 4.320 0.000 0.000 0.209 559 A C 1.248 178.878 177.584 0.076 0.000 1.187 559 A CA 0.698 52.782 52.037 0.079 0.000 0.823 559 A CB -0.053 18.834 19.000 -0.188 0.000 0.846 559 A HN 0.408 nan 8.150 nan 0.000 0.486 560 G N -0.686 108.126 108.800 0.021 0.000 2.204 560 G HA2 -0.181 3.779 3.960 0.000 0.000 0.244 560 G HA3 -0.181 3.779 3.960 0.000 0.000 0.244 560 G C -0.116 174.788 174.900 0.008 0.000 1.062 560 G CA 0.159 45.275 45.100 0.027 0.000 0.798 560 G HN 0.411 nan 8.290 nan 0.000 0.496 561 L N -0.189 121.015 121.223 -0.032 0.000 2.326 561 L HA 0.373 4.713 4.340 0.000 0.000 0.278 561 L C 1.727 178.577 176.870 -0.033 0.000 1.092 561 L CA -1.107 53.704 54.840 -0.047 0.000 0.810 561 L CB 1.000 43.000 42.059 -0.098 0.000 1.153 561 L HN -0.038 nan 8.230 nan 0.000 0.439 562 K N 2.204 122.589 120.400 -0.026 0.000 2.062 562 K HA 0.018 4.338 4.320 0.000 0.000 0.205 562 K C 0.126 176.715 176.600 -0.018 0.000 1.051 562 K CA 1.333 57.612 56.287 -0.014 0.000 0.941 562 K CB 0.016 32.512 32.500 -0.006 0.000 0.719 562 K HN 0.539 nan 8.250 nan 0.000 0.440 563 K N -0.296 120.086 120.400 -0.030 0.000 2.433 563 K HA 0.540 4.860 4.320 0.000 0.000 0.252 563 K C -1.244 175.328 176.600 -0.047 0.000 1.015 563 K CA -0.895 55.374 56.287 -0.030 0.000 0.860 563 K CB 2.741 35.231 32.500 -0.017 0.000 1.359 563 K HN -0.183 nan 8.250 nan 0.000 0.452 564 V N 1.997 121.881 119.914 -0.051 0.000 2.668 564 V HA 0.479 4.599 4.120 0.000 0.000 0.304 564 V C -1.507 174.544 176.094 -0.073 0.000 1.071 564 V CA -0.669 61.594 62.300 -0.062 0.000 0.894 564 V CB 1.423 33.210 31.823 -0.061 0.000 1.008 564 V HN 0.705 nan 8.190 nan 0.000 0.425 565 I N 7.833 128.355 120.570 -0.079 0.000 2.359 565 I HA 0.593 4.763 4.170 0.000 0.000 0.294 565 I C -0.094 175.974 176.117 -0.082 0.000 0.987 565 I CA -0.490 60.749 61.300 -0.102 0.000 1.225 565 I CB 1.391 39.333 38.000 -0.096 0.000 1.366 565 I HN 0.733 nan 8.210 nan 0.000 0.466 566 I N 4.614 125.134 120.570 -0.084 0.000 3.264 566 I HA 0.666 4.837 4.170 0.000 0.000 0.315 566 I C -2.896 173.187 176.117 -0.057 0.000 1.154 566 I CA -2.908 58.355 61.300 -0.062 0.000 0.962 566 I CB 2.120 40.089 38.000 -0.053 0.000 1.265 566 I HN 0.169 nan 8.210 nan 0.000 0.463 567 P HA 0.157 nan 4.420 nan 0.000 0.282 567 P C 0.199 177.479 177.300 -0.034 0.000 1.262 567 P CA -0.424 62.654 63.100 -0.035 0.000 0.773 567 P CB 0.963 32.648 31.700 -0.025 0.000 0.879 568 K N 3.421 123.800 120.400 -0.035 0.000 2.144 568 K HA -0.252 4.068 4.320 0.000 0.000 0.209 568 K C 0.612 177.199 176.600 -0.021 0.000 1.047 568 K CA 1.861 58.130 56.287 -0.030 0.000 0.927 568 K CB -0.297 32.187 32.500 -0.026 0.000 0.716 568 K HN 0.453 nan 8.250 nan 0.000 0.454 569 D N -0.002 120.387 120.400 -0.017 0.000 2.348 569 D HA -0.064 4.576 4.640 0.000 0.000 0.216 569 D C 0.802 177.093 176.300 -0.015 0.000 0.970 569 D CA 0.632 54.624 54.000 -0.013 0.000 0.889 569 D CB -0.156 40.638 40.800 -0.010 0.000 0.912 569 D HN 0.384 nan 8.370 nan 0.000 0.524 570 N N 0.179 118.868 118.700 -0.019 0.000 2.449 570 N HA 0.087 4.827 4.740 0.000 0.000 0.191 570 N C 1.649 177.147 175.510 -0.019 0.000 1.161 570 N CA -0.177 52.861 53.050 -0.019 0.000 0.863 570 N CB 0.355 38.829 38.487 -0.023 0.000 0.980 570 N HN 0.166 nan 8.380 nan 0.000 0.458 571 I N 1.092 121.651 120.570 -0.019 0.000 2.361 571 I HA -0.243 3.927 4.170 0.000 0.000 0.251 571 I C 1.737 177.847 176.117 -0.013 0.000 1.133 571 I CA 1.045 62.335 61.300 -0.018 0.000 1.413 571 I CB -0.288 37.702 38.000 -0.017 0.000 1.073 571 I HN 0.322 nan 8.210 nan 0.000 0.424 572 D N 0.172 120.566 120.400 -0.011 0.000 2.347 572 D HA -0.159 4.481 4.640 0.000 0.000 0.215 572 D C 1.134 177.430 176.300 -0.008 0.000 0.976 572 D CA 0.678 54.673 54.000 -0.008 0.000 0.884 572 D CB -0.382 40.414 40.800 -0.006 0.000 0.915 572 D HN 0.356 nan 8.370 nan 0.000 0.526 573 D N 1.022 121.416 120.400 -0.010 0.000 2.234 573 D HA -0.035 4.605 4.640 0.000 0.000 0.205 573 D C 0.736 177.029 176.300 -0.010 0.000 0.962 573 D CA 0.190 54.184 54.000 -0.011 0.000 0.855 573 D CB 0.285 41.077 40.800 -0.014 0.000 0.951 573 D HN 0.121 nan 8.370 nan 0.000 0.500 574 V N 2.227 122.135 119.914 -0.011 0.000 2.452 574 V HA -0.057 4.063 4.120 0.000 0.000 0.286 574 V C 0.685 176.779 176.094 -0.001 0.000 0.995 574 V CA 0.414 62.709 62.300 -0.009 0.000 1.116 574 V CB -0.174 31.643 31.823 -0.009 0.000 0.954 574 V HN 0.049 nan 8.190 nan 0.000 0.473 575 L N 7.194 128.418 121.223 0.001 0.000 2.599 575 L HA 0.472 4.812 4.340 0.000 0.000 0.241 575 L C -0.406 176.480 176.870 0.025 0.000 1.207 575 L CA 0.121 54.967 54.840 0.010 0.000 0.987 575 L CB 0.368 42.431 42.059 0.006 0.000 1.318 575 L HN 0.494 nan 8.230 nan 0.000 0.458 576 L N 0.791 122.037 121.223 0.038 0.000 2.317 576 L HA 0.424 4.764 4.340 0.000 0.000 0.281 576 L C -0.080 176.846 176.870 0.094 0.000 1.024 576 L CA -0.862 54.027 54.840 0.082 0.000 0.810 576 L CB 1.645 43.757 42.059 0.089 0.000 1.240 576 L HN 0.319 nan 8.230 nan 0.000 0.427 577 D N 2.499 122.999 120.400 0.167 0.000 2.417 577 D HA 0.056 4.696 4.640 0.000 0.000 0.250 577 D C 0.984 177.259 176.300 -0.042 0.000 1.166 577 D CA 0.166 54.204 54.000 0.063 0.000 0.881 577 D CB 1.727 42.567 40.800 0.067 0.000 1.164 577 D HN 0.718 nan 8.370 nan 0.000 0.467 578 A N 4.083 126.875 122.820 -0.046 0.000 1.957 578 A HA -0.366 3.954 4.320 0.000 0.000 0.224 578 A C 2.037 179.564 177.584 -0.094 0.000 1.287 578 A CA 2.547 54.551 52.037 -0.053 0.000 0.682 578 A CB -0.828 18.147 19.000 -0.042 0.000 0.833 578 A HN 0.831 nan 8.150 nan 0.000 0.482 579 E N -1.368 118.721 120.200 -0.185 0.000 2.160 579 E HA -0.289 4.061 4.350 0.000 0.000 0.195 579 E C 1.654 178.102 176.600 -0.253 0.000 0.991 579 E CA 1.562 57.819 56.400 -0.238 0.000 0.810 579 E CB -0.544 28.970 29.700 -0.310 0.000 0.742 579 E HN 0.798 nan 8.360 nan 0.000 0.466 580 H N 1.188 120.255 119.070 -0.004 0.000 2.502 580 H HA -0.007 4.549 4.556 0.000 0.000 0.283 580 H C 1.713 177.036 175.328 -0.008 0.000 1.015 580 H CA 1.416 57.460 56.048 -0.006 0.000 1.298 580 H CB -0.063 29.694 29.762 -0.007 0.000 1.411 580 H HN 0.602 nan 8.280 nan 0.000 0.556 581 E N 0.655 120.893 120.200 0.063 0.000 2.338 581 E HA -0.061 4.289 4.350 0.000 0.000 0.197 581 E C 2.200 178.812 176.600 0.020 0.000 1.007 581 E CA 0.752 57.173 56.400 0.036 0.000 0.849 581 E CB -0.223 29.488 29.700 0.019 0.000 0.774 581 E HN 0.333 nan 8.360 nan 0.000 0.506 582 G N 1.645 110.451 108.800 0.010 0.000 2.430 582 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 582 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 582 G C 1.664 176.578 174.900 0.023 0.000 1.146 582 G CA 0.122 45.226 45.100 0.007 0.000 0.793 582 G HN 0.001 nan 8.290 nan 0.000 0.537 583 K N -0.559 119.869 120.400 0.046 0.000 2.116 583 K HA 0.221 4.541 4.320 0.000 0.000 0.203 583 K C 0.568 177.187 176.600 0.031 0.000 1.052 583 K CA 0.125 56.443 56.287 0.050 0.000 0.952 583 K CB 0.279 32.834 32.500 0.092 0.000 0.729 583 K HN 0.318 nan 8.250 nan 0.000 0.446 584 I N 0.779 121.364 120.570 0.026 0.000 2.740 584 I HA 0.101 4.271 4.170 0.000 0.000 0.303 584 I C -0.568 175.551 176.117 0.003 0.000 1.044 584 I CA -0.817 60.487 61.300 0.007 0.000 1.064 584 I CB 2.354 40.350 38.000 -0.006 0.000 1.249 584 I HN -0.045 nan 8.210 nan 0.000 0.433 585 E N 4.269 124.467 120.200 -0.003 0.000 2.289 585 E HA 0.338 4.688 4.350 0.000 0.000 0.278 585 E C -1.458 175.128 176.600 -0.022 0.000 1.032 585 E CA -0.446 55.949 56.400 -0.007 0.000 0.854 585 E CB 1.438 31.137 29.700 -0.000 0.000 1.046 585 E HN 0.316 nan 8.360 nan 0.000 0.409 586 V N 6.698 126.597 119.914 -0.025 0.000 2.334 586 V HA 0.328 4.448 4.120 0.000 0.000 0.281 586 V C -0.264 175.797 176.094 -0.055 0.000 1.016 586 V CA -0.454 61.822 62.300 -0.039 0.000 0.832 586 V CB 1.088 32.895 31.823 -0.028 0.000 0.999 586 V HN 0.580 nan 8.190 nan 0.000 0.439 587 I N 9.104 129.620 120.570 -0.090 0.000 2.390 587 I HA 0.449 4.619 4.170 0.000 0.000 0.283 587 I C -2.257 173.766 176.117 -0.156 0.000 1.016 587 I CA -1.456 59.759 61.300 -0.142 0.000 1.151 587 I CB 2.409 40.262 38.000 -0.245 0.000 1.293 587 I HN 0.479 nan 8.210 nan 0.000 0.458 588 P HA 0.634 nan 4.420 nan 0.000 0.317 588 P C -1.290 175.939 177.300 -0.119 0.000 1.301 588 P CA -0.594 62.441 63.100 -0.109 0.000 0.799 588 P CB 2.351 34.012 31.700 -0.065 0.000 1.344 589 V N -4.578 115.285 119.914 -0.085 0.000 3.147 589 V HA 0.592 4.712 4.120 0.000 0.000 0.299 589 V C 0.331 176.403 176.094 -0.038 0.000 1.302 589 V CA -0.241 62.017 62.300 -0.071 0.000 1.015 589 V CB 1.122 32.890 31.823 -0.093 0.000 1.086 589 V HN 0.651 nan 8.190 nan 0.000 0.437 590 S N 1.037 116.725 115.700 -0.021 0.000 2.559 590 S HA 0.463 4.933 4.470 0.000 0.000 0.226 590 S C 0.491 175.092 174.600 0.001 0.000 1.030 590 S CA -0.463 57.732 58.200 -0.008 0.000 0.956 590 S CB 0.098 63.297 63.200 -0.002 0.000 0.900 590 S HN 0.890 nan 8.310 nan 0.000 0.510 591 R N -0.200 120.299 120.500 -0.001 0.000 2.795 591 R HA 0.557 4.897 4.340 0.000 0.000 0.275 591 R C 0.249 176.537 176.300 -0.019 0.000 0.981 591 R CA -0.769 55.336 56.100 0.008 0.000 0.917 591 R CB 1.077 31.391 30.300 0.023 0.000 1.202 591 R HN 0.033 nan 8.270 nan 0.000 0.469 592 I N 2.337 122.895 120.570 -0.020 0.000 2.264 592 I HA -0.309 3.861 4.170 0.000 0.000 0.248 592 I C 1.769 177.783 176.117 -0.171 0.000 1.111 592 I CA 1.856 63.119 61.300 -0.062 0.000 1.382 592 I CB -0.139 37.845 38.000 -0.026 0.000 1.060 592 I HN 0.731 nan 8.210 nan 0.000 0.418 593 N N 0.608 119.140 118.700 -0.280 0.000 2.289 593 N HA -0.237 4.503 4.740 0.000 0.000 0.184 593 N C 1.470 176.857 175.510 -0.205 0.000 1.016 593 N CA 1.776 54.538 53.050 -0.478 0.000 0.872 593 N CB -0.903 37.265 38.487 -0.531 0.000 0.973 593 N HN 0.570 nan 8.380 nan 0.000 0.433 594 E N 0.550 120.700 120.200 -0.083 0.000 2.150 594 E HA -0.050 4.300 4.350 0.000 0.000 0.193 594 E C 1.916 178.569 176.600 0.088 0.000 0.985 594 E CA 0.904 57.326 56.400 0.036 0.000 0.814 594 E CB -0.035 29.701 29.700 0.060 0.000 0.752 594 E HN 0.140 nan 8.360 nan 0.000 0.466 595 V N 1.556 121.471 119.914 0.002 0.000 2.490 595 V HA -0.234 3.886 4.120 0.000 0.000 0.250 595 V C 2.171 178.270 176.094 0.008 0.000 1.061 595 V CA 1.414 63.718 62.300 0.007 0.000 1.064 595 V CB -0.394 31.411 31.823 -0.030 0.000 0.670 595 V HN 0.256 nan 8.190 nan 0.000 0.461 596 L N -0.286 120.902 121.223 -0.059 0.000 2.179 596 L HA -0.074 4.266 4.340 0.000 0.000 0.208 596 L C 2.508 179.363 176.870 -0.025 0.000 1.096 596 L CA 1.100 55.907 54.840 -0.056 0.000 0.779 596 L CB -0.541 41.438 42.059 -0.133 0.000 0.922 596 L HN 0.403 nan 8.230 nan 0.000 0.443 597 E N -0.776 119.397 120.200 -0.046 0.000 2.204 597 E HA -0.214 4.136 4.350 0.000 0.000 0.194 597 E C 1.754 178.297 176.600 -0.095 0.000 0.989 597 E CA 1.108 57.455 56.400 -0.089 0.000 0.824 597 E CB -0.216 29.375 29.700 -0.181 0.000 0.756 597 E HN 0.590 nan 8.360 nan 0.000 0.477 598 H N -0.229 118.830 119.070 -0.019 0.000 2.436 598 H HA -0.046 4.510 4.556 0.000 0.000 0.294 598 H C 2.136 177.464 175.328 -0.000 0.000 1.048 598 H CA 1.445 57.486 56.048 -0.011 0.000 1.353 598 H CB 0.463 30.210 29.762 -0.024 0.000 1.414 598 H HN 0.173 nan 8.280 nan 0.000 0.536 599 V N -2.373 117.593 119.914 0.087 0.000 2.721 599 V HA 0.139 4.259 4.120 0.000 0.000 0.236 599 V C 0.979 177.137 176.094 0.107 0.000 1.116 599 V CA -0.248 62.088 62.300 0.060 0.000 1.148 599 V CB -0.437 31.398 31.823 0.020 0.000 0.886 599 V HN 0.046 nan 8.190 nan 0.000 0.490 600 L N 2.527 123.808 121.223 0.096 0.000 2.693 600 L HA -0.046 4.294 4.340 0.000 0.000 0.292 600 L C 0.805 177.782 176.870 0.178 0.000 1.243 600 L CA 0.737 55.652 54.840 0.125 0.000 0.903 600 L CB -0.348 41.749 42.059 0.064 0.000 1.160 600 L HN 0.538 nan 8.230 nan 0.000 0.496 601 E N 2.755 123.078 120.200 0.206 0.000 2.820 601 E HA -0.119 4.231 4.350 0.000 0.000 0.251 601 E C -0.403 176.156 176.600 -0.067 0.000 0.944 601 E CA -0.149 56.217 56.400 -0.058 0.000 0.955 601 E CB 0.356 29.945 29.700 -0.186 0.000 0.904 601 E HN 0.357 nan 8.360 nan 0.000 0.513 602 D N 2.103 122.448 120.400 -0.091 0.000 2.488 602 D HA 0.268 4.908 4.640 0.000 0.000 0.238 602 D C 0.173 176.432 176.300 -0.068 0.000 1.138 602 D CA 1.014 54.978 54.000 -0.060 0.000 0.873 602 D CB 1.099 41.865 40.800 -0.056 0.000 1.183 602 D HN 0.586 nan 8.370 nan 0.000 0.458 603 G N 1.151 109.928 108.800 -0.039 0.000 2.361 603 G HA2 0.026 3.986 3.960 0.000 0.000 0.299 603 G HA3 0.026 3.986 3.960 0.000 0.000 0.299 603 G C 0.577 175.468 174.900 -0.015 0.000 1.544 603 G CA -0.680 44.401 45.100 -0.033 0.000 0.860 603 G HN 0.235 nan 8.290 nan 0.000 0.610 604 K N -0.023 120.369 120.400 -0.012 0.000 2.023 604 K HA -0.222 4.098 4.320 0.000 0.000 0.227 604 K C 2.521 179.126 176.600 0.008 0.000 1.054 604 K CA 2.116 58.401 56.287 -0.003 0.000 0.977 604 K CB -0.306 32.192 32.500 -0.004 0.000 0.733 604 K HN 0.552 nan 8.250 nan 0.000 0.451 605 K N 0.641 121.047 120.400 0.009 0.000 2.001 605 K HA -0.215 4.105 4.320 0.000 0.000 0.214 605 K C 2.251 178.872 176.600 0.035 0.000 1.050 605 K CA 1.520 57.820 56.287 0.022 0.000 0.934 605 K CB -0.319 32.192 32.500 0.018 0.000 0.718 605 K HN 0.214 nan 8.250 nan 0.000 0.443 606 K N 0.857 121.273 120.400 0.027 0.000 2.152 606 K HA -0.192 4.128 4.320 0.000 0.000 0.206 606 K C 1.706 178.332 176.600 0.042 0.000 1.048 606 K CA 1.619 57.928 56.287 0.037 0.000 0.933 606 K CB 0.013 32.524 32.500 0.019 0.000 0.721 606 K HN 0.055 nan 8.250 nan 0.000 0.447 607 N N 0.537 119.254 118.700 0.028 0.000 2.109 607 N HA -0.099 4.641 4.740 0.000 0.000 0.188 607 N C 1.729 177.264 175.510 0.041 0.000 1.034 607 N CA 0.718 53.783 53.050 0.026 0.000 0.846 607 N CB -0.272 38.223 38.487 0.012 0.000 1.010 607 N HN 0.083 nan 8.380 nan 0.000 0.425 608 R N 0.799 121.322 120.500 0.037 0.000 2.105 608 R HA -0.058 4.282 4.340 0.000 0.000 0.239 608 R C 1.903 178.243 176.300 0.065 0.000 1.135 608 R CA 0.707 56.830 56.100 0.039 0.000 0.967 608 R CB -0.890 29.427 30.300 0.028 0.000 0.861 608 R HN 0.231 nan 8.270 nan 0.000 0.442 609 L N 0.367 121.646 121.223 0.094 0.000 1.988 609 L HA -0.153 4.187 4.340 0.000 0.000 0.207 609 L C 2.197 179.224 176.870 0.261 0.000 1.071 609 L CA 1.694 56.638 54.840 0.172 0.000 0.744 609 L CB -0.592 41.579 42.059 0.187 0.000 0.893 609 L HN 0.051 nan 8.230 nan 0.000 0.433 610 M N -1.023 118.687 119.600 0.182 0.000 2.089 610 M HA -0.253 4.227 4.480 0.000 0.000 0.257 610 M C 2.514 178.919 176.300 0.174 0.000 1.071 610 M CA 1.748 57.148 55.300 0.167 0.000 1.096 610 M CB -1.980 30.654 32.600 0.057 0.000 1.330 610 M HN 0.284 nan 8.290 nan 0.000 0.403 611 S N -0.020 115.742 115.700 0.103 0.000 2.413 611 S HA -0.183 4.287 4.470 0.000 0.000 0.237 611 S C 1.855 176.485 174.600 0.051 0.000 1.044 611 S CA 1.389 59.626 58.200 0.061 0.000 1.024 611 S CB -0.168 63.053 63.200 0.034 0.000 0.829 611 S HN 0.468 nan 8.310 nan 0.000 0.475 612 K N -0.839 119.609 120.400 0.080 0.000 2.418 612 K HA 0.084 4.404 4.320 0.000 0.000 0.195 612 K C 0.090 176.567 176.600 -0.206 0.000 1.035 612 K CA 0.458 56.714 56.287 -0.052 0.000 1.003 612 K CB 0.063 32.517 32.500 -0.076 0.000 0.793 612 K HN 0.395 nan 8.250 nan 0.000 0.494 613 F N 1.085 121.003 119.950 -0.054 0.000 2.837 613 F HA 0.187 4.714 4.527 0.000 0.000 0.298 613 F C 0.112 175.755 175.800 -0.261 0.000 1.161 613 F CA -0.431 57.455 58.000 -0.189 0.000 1.353 613 F CB 0.390 39.372 39.000 -0.031 0.000 0.951 613 F HN -0.345 nan 8.300 nan 0.000 0.508 614 K N 2.168 122.519 120.400 -0.081 0.000 2.652 614 K HA 0.098 4.418 4.320 0.000 0.000 0.239 614 K C -0.211 176.269 176.600 -0.200 0.000 1.235 614 K CA 0.531 56.761 56.287 -0.094 0.000 1.191 614 K CB -0.327 32.133 32.500 -0.068 0.000 1.348 614 K HN 0.492 nan 8.250 nan 0.000 0.239 615 E N 0.000 120.048 120.200 -0.254 0.000 2.725 615 E HA 0.000 4.350 4.350 0.000 0.000 0.291 615 E CA 0.000 56.272 56.400 -0.213 0.000 0.976 615 E CB 0.000 29.618 29.700 -0.137 0.000 0.812 615 E HN 0.000 nan 8.360 nan 0.000 0.440