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_A 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 0.000 176.406 176.600 -0.323 0.000 0.988 417 K CA 0.000 56.120 56.287 -0.279 0.000 0.838 417 K CB 0.000 32.248 32.500 -0.420 0.000 1.064 418 L N 0.392 121.398 121.223 -0.362 0.000 2.341 418 L HA 0.198 4.530 4.340 -0.013 0.000 0.214 418 L C 0.300 177.170 176.870 -0.000 0.000 1.115 418 L CA 0.556 55.347 54.840 -0.082 0.000 0.820 418 L CB -0.374 41.782 42.059 0.161 0.000 0.944 418 L HN 0.539 nan 8.230 nan 0.000 0.452 419 F N -1.856 118.129 119.950 0.059 0.000 2.618 419 F HA 0.687 5.206 4.527 -0.013 0.000 0.332 419 F C -0.390 175.423 175.800 0.021 0.000 1.061 419 F CA -1.739 56.285 58.000 0.040 0.000 0.974 419 F CB 0.642 39.662 39.000 0.034 0.000 1.310 419 F HN -0.359 nan 8.300 nan 0.000 0.491 420 I N 0.748 121.445 120.570 0.211 0.000 2.412 420 I HA 0.291 4.453 4.170 -0.013 0.000 0.296 420 I C 0.765 176.993 176.117 0.185 0.000 0.987 420 I CA -0.476 60.894 61.300 0.116 0.000 1.180 420 I CB 2.222 40.260 38.000 0.063 0.000 1.340 420 I HN 0.919 nan 8.210 nan 0.000 0.455 421 T N 0.120 114.758 114.554 0.139 0.000 3.022 421 T HA 0.300 4.642 4.350 -0.013 0.000 0.250 421 T C 0.501 175.215 174.700 0.022 0.000 1.060 421 T CA 0.110 62.276 62.100 0.110 0.000 1.013 421 T CB 0.134 69.087 68.868 0.142 0.000 0.982 421 T HN 0.557 nan 8.240 nan 0.000 0.508 422 E N 0.112 120.313 120.200 0.002 0.000 2.340 422 E HA 0.545 4.887 4.350 -0.013 0.000 0.273 422 E C -0.019 176.551 176.600 -0.050 0.000 0.891 422 E CA -0.581 55.801 56.400 -0.029 0.000 0.757 422 E CB 2.227 31.927 29.700 0.001 0.000 1.231 422 E HN 0.452 nan 8.360 nan 0.000 0.439 423 G N 0.819 109.561 108.800 -0.097 0.000 2.698 423 G HA2 -0.241 3.711 3.960 -0.013 0.000 0.225 423 G HA3 -0.241 3.711 3.960 -0.013 0.000 0.225 423 G C -1.535 173.266 174.900 -0.165 0.000 1.345 423 G CA -0.740 44.344 45.100 -0.025 0.000 0.871 423 G HN 0.394 nan 8.290 nan 0.000 0.540 424 Y N 0.531 120.842 120.300 0.019 0.000 2.425 424 Y HA 0.650 5.192 4.550 -0.013 0.000 0.344 424 Y C 0.205 176.115 175.900 0.016 0.000 0.969 424 Y CA -0.701 57.410 58.100 0.017 0.000 1.052 424 Y CB 2.429 40.897 38.460 0.013 0.000 1.215 424 Y HN 0.526 nan 8.280 nan 0.000 0.451 425 E N 2.078 122.375 120.200 0.162 0.000 2.308 425 E HA 0.313 4.655 4.350 -0.013 0.000 0.275 425 E C -1.265 175.386 176.600 0.086 0.000 0.890 425 E CA -0.884 55.577 56.400 0.101 0.000 0.754 425 E CB 2.994 32.731 29.700 0.062 0.000 1.207 425 E HN 0.323 nan 8.360 nan 0.000 0.426 426 V N 1.541 121.495 119.914 0.067 0.000 2.540 426 V HA 0.216 4.329 4.120 -0.013 0.000 0.297 426 V C 1.473 177.589 176.094 0.037 0.000 1.024 426 V CA 1.638 63.968 62.300 0.050 0.000 1.105 426 V CB 0.390 32.235 31.823 0.037 0.000 0.938 426 V HN 1.054 nan 8.190 nan 0.000 0.482 427 G N 4.248 113.067 108.800 0.032 0.000 2.159 427 G HA2 -0.210 3.742 3.960 -0.013 0.000 0.256 427 G HA3 -0.210 3.742 3.960 -0.013 0.000 0.256 427 G C 0.195 175.099 174.900 0.006 0.000 0.977 427 G CA -0.137 44.973 45.100 0.018 0.000 0.652 427 G HN 0.579 nan 8.290 nan 0.000 0.531 428 R N -0.182 120.328 120.500 0.015 0.000 2.437 428 R HA 0.676 5.008 4.340 -0.013 0.000 0.310 428 R C -0.811 175.492 176.300 0.005 0.000 0.955 428 R CA -0.584 55.522 56.100 0.009 0.000 0.851 428 R CB 2.269 32.584 30.300 0.025 0.000 1.161 428 R HN 0.195 nan 8.270 nan 0.000 0.446 429 V N 2.888 122.796 119.914 -0.011 0.000 2.709 429 V HA 0.260 4.372 4.120 -0.013 0.000 0.308 429 V C -0.252 175.830 176.094 -0.021 0.000 1.062 429 V CA -1.094 61.195 62.300 -0.018 0.000 0.901 429 V CB 2.457 34.265 31.823 -0.025 0.000 1.003 429 V HN 0.589 nan 8.190 nan 0.000 0.425 430 N N 3.457 122.138 118.700 -0.031 0.000 2.399 430 N HA 0.296 5.028 4.740 -0.013 0.000 0.259 430 N C 0.331 175.793 175.510 -0.080 0.000 1.160 430 N CA 0.253 53.267 53.050 -0.060 0.000 0.946 430 N CB 1.701 40.133 38.487 -0.092 0.000 1.156 430 N HN 0.918 nan 8.380 nan 0.000 0.489 431 G N 1.034 109.789 108.800 -0.075 0.000 2.537 431 G HA2 0.701 4.653 3.960 -0.013 0.000 0.297 431 G HA3 0.701 4.653 3.960 -0.013 0.000 0.297 431 G C -0.489 174.347 174.900 -0.108 0.000 1.310 431 G CA -0.437 44.621 45.100 -0.070 0.000 1.027 431 G HN 0.437 nan 8.290 nan 0.000 0.505 432 L N -0.537 120.629 121.223 -0.096 0.000 2.431 432 L HA 0.736 5.068 4.340 -0.013 0.000 0.266 432 L C 0.088 176.903 176.870 -0.091 0.000 0.978 432 L CA -0.760 54.016 54.840 -0.108 0.000 0.822 432 L CB 2.226 44.227 42.059 -0.098 0.000 1.310 432 L HN 0.781 nan 8.230 nan 0.000 0.409 433 A N 1.577 124.340 122.820 -0.096 0.000 2.552 433 A HA 0.935 5.247 4.320 -0.013 0.000 0.288 433 A C -1.131 176.417 177.584 -0.059 0.000 1.193 433 A CA -0.627 51.361 52.037 -0.082 0.000 0.713 433 A CB 2.024 20.951 19.000 -0.120 0.000 1.305 433 A HN 0.528 nan 8.150 nan 0.000 0.424 434 V N -0.992 118.895 119.914 -0.045 0.000 2.581 434 V HA 0.833 4.945 4.120 -0.013 0.000 0.303 434 V C -0.552 175.535 176.094 -0.013 0.000 1.041 434 V CA -0.628 61.655 62.300 -0.029 0.000 0.907 434 V CB 0.880 32.686 31.823 -0.028 0.000 0.994 434 V HN 0.734 nan 8.190 nan 0.000 0.442 435 I N 2.900 123.470 120.570 0.001 0.000 2.404 435 I HA 0.889 5.051 4.170 -0.013 0.000 0.293 435 I C 1.035 177.156 176.117 0.006 0.000 0.992 435 I CA -0.167 61.142 61.300 0.015 0.000 1.149 435 I CB 1.063 39.083 38.000 0.034 0.000 1.315 435 I HN 1.190 nan 8.210 nan 0.000 0.446 436 G N 4.288 113.091 108.800 0.004 0.000 2.578 436 G HA2 -0.304 3.648 3.960 -0.013 0.000 0.284 436 G HA3 -0.304 3.648 3.960 -0.013 0.000 0.284 436 G C 0.494 175.390 174.900 -0.006 0.000 1.283 436 G CA 0.682 45.782 45.100 -0.001 0.000 0.944 436 G HN 0.814 nan 8.290 nan 0.000 0.558 437 E N -0.090 120.106 120.200 -0.007 0.000 2.347 437 E HA 0.137 4.479 4.350 -0.013 0.000 0.196 437 E C 2.146 178.739 176.600 -0.013 0.000 1.008 437 E CA 1.412 57.806 56.400 -0.010 0.000 0.852 437 E CB -0.001 29.694 29.700 -0.009 0.000 0.783 437 E HN 0.378 nan 8.360 nan 0.000 0.505 438 S N -0.779 114.914 115.700 -0.012 0.000 4.193 438 S HA 0.244 4.706 4.470 -0.013 0.000 0.211 438 S C 0.331 174.920 174.600 -0.018 0.000 1.162 438 S CA -0.024 58.166 58.200 -0.017 0.000 1.039 438 S CB -0.012 63.179 63.200 -0.016 0.000 1.371 438 S HN 0.258 nan 8.310 nan 0.000 0.550 439 A N 1.743 124.555 122.820 -0.013 0.000 2.615 439 A HA 0.466 4.778 4.320 -0.013 0.000 0.230 439 A C 0.671 178.246 177.584 -0.015 0.000 1.062 439 A CA 0.886 52.916 52.037 -0.011 0.000 0.758 439 A CB -0.560 18.441 19.000 0.001 0.000 0.995 439 A HN 0.585 nan 8.150 nan 0.000 0.511 440 G N -0.458 108.329 108.800 -0.020 0.000 2.417 440 G HA2 0.658 4.611 3.960 -0.013 0.000 0.334 440 G HA3 0.658 4.611 3.960 -0.013 0.000 0.334 440 G C -0.560 174.327 174.900 -0.021 0.000 1.150 440 G CA -0.331 44.751 45.100 -0.031 0.000 0.923 440 G HN 1.383 nan 8.290 nan 0.000 0.485 441 I N -1.516 119.034 120.570 -0.035 0.000 2.802 441 I HA 0.508 4.671 4.170 -0.013 0.000 0.298 441 I C -0.358 175.699 176.117 -0.099 0.000 1.176 441 I CA -1.399 59.887 61.300 -0.024 0.000 1.025 441 I CB 2.144 40.174 38.000 0.051 0.000 1.243 441 I HN 0.255 nan 8.210 nan 0.000 0.424 442 V N 4.686 124.496 119.914 -0.173 0.000 2.529 442 V HA 0.069 4.182 4.120 -0.013 0.000 0.292 442 V C -0.032 175.944 176.094 -0.195 0.000 1.028 442 V CA 0.090 62.199 62.300 -0.317 0.000 1.074 442 V CB 0.904 32.205 31.823 -0.869 0.000 0.958 442 V HN 0.543 nan 8.190 nan 0.000 0.481 443 L N 9.658 130.759 121.223 -0.202 0.000 2.387 443 L HA 0.527 4.860 4.340 -0.013 0.000 0.259 443 L C -2.209 174.608 176.870 -0.089 0.000 1.050 443 L CA -2.083 52.609 54.840 -0.245 0.000 0.922 443 L CB 1.253 43.159 42.059 -0.255 0.000 1.280 443 L HN 0.408 nan 8.230 nan 0.000 0.449 444 P HA 0.227 nan 4.420 nan 0.000 0.276 444 P C -0.919 176.405 177.300 0.040 0.000 1.230 444 P CA -0.050 63.093 63.100 0.071 0.000 0.776 444 P CB 1.232 33.055 31.700 0.204 0.000 0.888 445 I N 4.411 124.961 120.570 -0.033 0.000 2.646 445 I HA 0.467 4.629 4.170 -0.013 0.000 0.299 445 I C 0.355 176.414 176.117 -0.098 0.000 1.036 445 I CA -1.074 60.132 61.300 -0.157 0.000 1.074 445 I CB 2.037 39.899 38.000 -0.230 0.000 1.258 445 I HN 0.320 nan 8.210 nan 0.000 0.430 446 I N 3.604 124.102 120.570 -0.121 0.000 2.545 446 I HA 0.834 4.997 4.170 -0.013 0.000 0.292 446 I C -1.261 174.806 176.117 -0.084 0.000 1.040 446 I CA -0.451 60.808 61.300 -0.068 0.000 1.068 446 I CB 1.833 39.821 38.000 -0.020 0.000 1.251 446 I HN 0.680 nan 8.210 nan 0.000 0.424 447 A N 6.325 129.116 122.820 -0.047 0.000 2.365 447 A HA 0.840 5.152 4.320 -0.013 0.000 0.318 447 A C -0.924 176.672 177.584 0.020 0.000 1.091 447 A CA -0.525 51.501 52.037 -0.020 0.000 0.763 447 A CB 1.265 20.248 19.000 -0.028 0.000 1.248 447 A HN 0.819 nan 8.150 nan 0.000 0.442 448 E N 0.317 120.555 120.200 0.064 0.000 2.308 448 E HA 0.513 4.855 4.350 -0.013 0.000 0.275 448 E C -1.163 175.543 176.600 0.176 0.000 0.890 448 E CA -0.876 55.574 56.400 0.083 0.000 0.754 448 E CB 2.551 32.273 29.700 0.035 0.000 1.207 448 E HN 0.706 nan 8.360 nan 0.000 0.426 449 V N -0.553 119.442 119.914 0.135 0.000 2.628 449 V HA 0.849 4.962 4.120 -0.013 0.000 0.306 449 V C -0.256 175.927 176.094 0.148 0.000 1.045 449 V CA -0.518 61.879 62.300 0.160 0.000 0.905 449 V CB 1.485 33.354 31.823 0.076 0.000 0.997 449 V HN 0.798 nan 8.190 nan 0.000 0.436 450 T N 1.687 116.358 114.554 0.195 0.000 2.907 450 T HA 0.706 5.048 4.350 -0.013 0.000 0.292 450 T C -2.973 171.783 174.700 0.092 0.000 1.043 450 T CA -2.210 59.972 62.100 0.136 0.000 1.003 450 T CB 1.834 70.809 68.868 0.179 0.000 1.084 450 T HN 0.742 nan 8.240 nan 0.000 0.483 451 P HA 0.030 nan 4.420 nan 0.000 0.264 451 P C 0.731 178.056 177.300 0.043 0.000 1.179 451 P CA 0.121 63.246 63.100 0.040 0.000 0.763 451 P CB 0.781 32.498 31.700 0.029 0.000 0.806 452 S N 2.824 118.540 115.700 0.026 0.000 2.377 452 S HA 0.030 4.493 4.470 -0.013 0.000 0.223 452 S C 0.793 175.405 174.600 0.020 0.000 1.030 452 S CA 1.005 59.217 58.200 0.020 0.000 0.970 452 S CB -0.542 62.661 63.200 0.006 0.000 0.830 452 S HN 0.538 nan 8.310 nan 0.000 0.473 458 G N 1.475 110.268 108.800 -0.013 0.000 2.614 458 G HA2 0.459 4.411 3.960 -0.013 0.000 0.239 458 G HA3 0.459 4.411 3.960 -0.013 0.000 0.239 458 G C -0.553 174.326 174.900 -0.034 0.000 1.240 458 G CA -0.124 44.961 45.100 -0.025 0.000 0.842 458 G HN 0.463 nan 8.290 nan 0.000 0.584 459 R N -0.749 119.716 120.500 -0.058 0.000 2.888 459 R HA 0.660 4.993 4.340 -0.013 0.000 0.264 459 R C -1.822 174.420 176.300 -0.097 0.000 1.045 459 R CA -0.928 55.136 56.100 -0.060 0.000 0.962 459 R CB 1.723 31.994 30.300 -0.048 0.000 1.210 459 R HN 0.264 nan 8.270 nan 0.000 0.479 460 V N 2.210 122.082 119.914 -0.070 0.000 2.378 460 V HA 0.367 4.480 4.120 -0.013 0.000 0.288 460 V C -0.510 175.550 176.094 -0.057 0.000 1.016 460 V CA -0.726 61.528 62.300 -0.076 0.000 0.840 460 V CB 1.370 33.174 31.823 -0.032 0.000 0.994 460 V HN 0.526 nan 8.190 nan 0.000 0.431 461 I N 4.810 125.327 120.570 -0.088 0.000 2.330 461 I HA 0.778 4.941 4.170 -0.013 0.000 0.289 461 I C 0.294 176.429 176.117 0.030 0.000 1.001 461 I CA 0.204 61.492 61.300 -0.020 0.000 1.193 461 I CB 1.516 39.514 38.000 -0.002 0.000 1.345 461 I HN 0.723 nan 8.210 nan 0.000 0.461 462 A N 4.059 126.916 122.820 0.061 0.000 2.566 462 A HA 0.867 5.179 4.320 -0.013 0.000 0.297 462 A C -0.367 177.289 177.584 0.121 0.000 1.059 462 A CA -0.485 51.617 52.037 0.108 0.000 0.691 462 A CB 1.567 20.652 19.000 0.141 0.000 1.282 462 A HN 0.595 nan 8.150 nan 0.000 0.401 463 T N -1.197 113.447 114.554 0.150 0.000 2.888 463 T HA 0.948 5.291 4.350 -0.013 0.000 0.288 463 T C 0.590 175.373 174.700 0.139 0.000 1.063 463 T CA 0.176 62.347 62.100 0.120 0.000 1.010 463 T CB 1.157 70.083 68.868 0.096 0.000 1.214 463 T HN 2.773 nan 8.240 nan 0.000 0.533 464 G N 0.642 109.495 108.800 0.088 0.000 2.760 464 G HA2 -0.188 3.765 3.960 -0.013 0.000 0.246 464 G HA3 -0.188 3.765 3.960 -0.013 0.000 0.246 464 G C 0.340 175.255 174.900 0.025 0.000 1.359 464 G CA 0.126 45.265 45.100 0.065 0.000 0.861 464 G HN 0.910 nan 8.290 nan 0.000 0.541 465 R N -0.705 119.789 120.500 -0.009 0.000 2.200 465 R HA 0.053 4.385 4.340 -0.013 0.000 0.234 465 R C 2.180 178.414 176.300 -0.111 0.000 1.127 465 R CA 1.552 57.624 56.100 -0.045 0.000 0.989 465 R CB -0.245 30.032 30.300 -0.039 0.000 0.869 465 R HN 0.421 nan 8.270 nan 0.000 0.459 466 L N 0.908 121.998 121.223 -0.221 0.000 2.667 466 L HA 0.059 4.391 4.340 -0.013 0.000 0.232 466 L C 1.931 178.725 176.870 -0.126 0.000 1.138 466 L CA -0.129 54.471 54.840 -0.400 0.000 0.921 466 L CB 0.060 41.385 42.059 -1.223 0.000 1.180 466 L HN 0.239 nan 8.230 nan 0.000 0.487 467 Q N 0.984 120.812 119.800 0.047 0.000 2.170 467 Q HA -0.251 4.081 4.340 -0.013 0.000 0.203 467 Q C 1.630 177.702 176.000 0.120 0.000 0.976 467 Q CA 1.891 57.794 55.803 0.165 0.000 0.858 467 Q CB -0.321 28.489 28.738 0.120 0.000 0.907 467 Q HN 0.719 nan 8.270 nan 0.000 0.433 468 E N 0.623 120.858 120.200 0.058 0.000 2.106 468 E HA -0.183 4.159 4.350 -0.013 0.000 0.192 468 E C 1.832 178.468 176.600 0.060 0.000 0.984 468 E CA 0.872 57.300 56.400 0.047 0.000 0.806 468 E CB -0.260 29.453 29.700 0.022 0.000 0.750 468 E HN 0.303 nan 8.360 nan 0.000 0.458 469 I N 2.221 122.829 120.570 0.063 0.000 2.208 469 I HA -0.235 3.927 4.170 -0.013 0.000 0.245 469 I C 2.545 178.753 176.117 0.152 0.000 1.097 469 I CA 1.405 62.757 61.300 0.088 0.000 1.363 469 I CB -0.717 37.315 38.000 0.054 0.000 1.051 469 I HN 0.289 nan 8.210 nan 0.000 0.413 470 A N 0.305 123.272 122.820 0.246 0.000 1.865 470 A HA -0.244 4.069 4.320 -0.013 0.000 0.217 470 A C 2.460 180.099 177.584 0.091 0.000 1.191 470 A CA 1.849 54.000 52.037 0.191 0.000 0.623 470 A CB -0.645 18.491 19.000 0.226 0.000 0.826 470 A HN 0.351 nan 8.150 nan 0.000 0.444 471 R N -0.686 119.862 120.500 0.080 0.000 2.096 471 R HA -0.201 4.131 4.340 -0.013 0.000 0.240 471 R C 2.368 178.691 176.300 0.038 0.000 1.139 471 R CA 1.705 57.833 56.100 0.045 0.000 0.952 471 R CB -0.455 29.868 30.300 0.039 0.000 0.854 471 R HN 0.796 nan 8.270 nan 0.000 0.436 472 E N 0.580 120.806 120.200 0.044 0.000 2.031 472 E HA -0.211 4.131 4.350 -0.013 0.000 0.193 472 E C 2.054 178.676 176.600 0.037 0.000 0.994 472 E CA 1.227 57.649 56.400 0.036 0.000 0.800 472 E CB -0.071 29.650 29.700 0.035 0.000 0.752 472 E HN 0.374 nan 8.360 nan 0.000 0.447 473 A N 0.539 123.386 122.820 0.046 0.000 1.892 473 A HA -0.190 4.122 4.320 -0.013 0.000 0.218 473 A C 2.413 180.017 177.584 0.032 0.000 1.188 473 A CA 1.834 53.895 52.037 0.041 0.000 0.631 473 A CB -0.806 18.222 19.000 0.048 0.000 0.822 473 A HN 0.245 nan 8.150 nan 0.000 0.447 474 V N -0.537 119.393 119.914 0.027 0.000 2.427 474 V HA -0.287 3.826 4.120 -0.013 0.000 0.248 474 V C 2.548 178.655 176.094 0.022 0.000 1.051 474 V CA 2.181 64.493 62.300 0.019 0.000 1.048 474 V CB -0.722 31.104 31.823 0.006 0.000 0.666 474 V HN 0.688 nan 8.190 nan 0.000 0.456 475 M N 0.619 120.232 119.600 0.022 0.000 2.086 475 M HA -0.194 4.278 4.480 -0.013 0.000 0.261 475 M C 2.057 178.373 176.300 0.027 0.000 1.067 475 M CA 2.057 57.369 55.300 0.020 0.000 1.116 475 M CB -0.283 32.328 32.600 0.019 0.000 1.348 475 M HN 0.346 nan 8.290 nan 0.000 0.407 476 N N -0.291 118.428 118.700 0.032 0.000 2.244 476 N HA -0.127 4.605 4.740 -0.013 0.000 0.183 476 N C 1.491 177.033 175.510 0.054 0.000 1.016 476 N CA 1.151 54.225 53.050 0.040 0.000 0.866 476 N CB -0.527 37.982 38.487 0.038 0.000 0.980 476 N HN 0.256 nan 8.380 nan 0.000 0.430 477 V N 0.090 120.037 119.914 0.055 0.000 3.041 477 V HA -0.050 4.062 4.120 -0.013 0.000 0.260 477 V C 1.744 177.882 176.094 0.074 0.000 1.105 477 V CA 1.049 63.394 62.300 0.074 0.000 1.125 477 V CB -0.408 31.455 31.823 0.066 0.000 0.730 477 V HN 0.212 nan 8.190 nan 0.000 0.479 478 S N 0.556 116.285 115.700 0.049 0.000 2.356 478 S HA -0.127 4.335 4.470 -0.013 0.000 0.223 478 S C 2.175 176.796 174.600 0.034 0.000 1.032 478 S CA 1.484 59.705 58.200 0.035 0.000 1.005 478 S CB -0.427 62.785 63.200 0.019 0.000 0.867 478 S HN 0.770 nan 8.310 nan 0.000 0.449 479 A N 2.141 124.982 122.820 0.035 0.000 1.873 479 A HA -0.045 4.268 4.320 -0.013 0.000 0.215 479 A C 2.123 179.728 177.584 0.035 0.000 1.186 479 A CA 1.363 53.413 52.037 0.021 0.000 0.616 479 A CB -0.721 18.293 19.000 0.023 0.000 0.823 479 A HN 0.511 nan 8.150 nan 0.000 0.442 480 I N -0.133 120.500 120.570 0.104 0.000 2.226 480 I HA -0.199 3.963 4.170 -0.013 0.000 0.245 480 I C 2.103 178.339 176.117 0.199 0.000 1.100 480 I CA 1.788 63.222 61.300 0.224 0.000 1.374 480 I CB -0.938 37.263 38.000 0.336 0.000 1.057 480 I HN 0.363 nan 8.210 nan 0.000 0.413 481 I N 1.655 122.306 120.570 0.134 0.000 2.091 481 I HA -0.379 3.783 4.170 -0.013 0.000 0.239 481 I C 2.688 178.810 176.117 0.009 0.000 1.061 481 I CA 2.205 63.553 61.300 0.081 0.000 1.317 481 I CB -0.433 37.608 38.000 0.068 0.000 1.031 481 I HN 0.196 nan 8.210 nan 0.000 0.401 482 K N 0.377 120.771 120.400 -0.011 0.000 2.097 482 K HA -0.242 4.071 4.320 -0.013 0.000 0.206 482 K C 2.040 178.573 176.600 -0.111 0.000 1.049 482 K CA 1.363 57.621 56.287 -0.049 0.000 0.933 482 K CB -0.187 32.288 32.500 -0.040 0.000 0.717 482 K HN 0.097 nan 8.250 nan 0.000 0.442 483 K N 0.556 120.862 120.400 -0.157 0.000 1.978 483 K HA -0.175 4.138 4.320 -0.013 0.000 0.214 483 K C 1.685 177.977 176.600 -0.513 0.000 1.049 483 K CA 1.741 57.807 56.287 -0.368 0.000 0.939 483 K CB -0.283 31.926 32.500 -0.485 0.000 0.721 483 K HN 0.147 nan 8.250 nan 0.000 0.441 484 Y N -1.005 119.187 120.300 -0.180 0.000 2.490 484 Y HA 0.098 4.647 4.550 -0.001 0.000 0.285 484 Y C 1.958 177.682 175.900 -0.293 0.000 1.117 484 Y CA 0.967 58.878 58.100 -0.315 0.000 1.262 484 Y CB 0.329 38.388 38.460 -0.668 0.000 1.043 484 Y HN 0.114 nan 8.280 nan 0.000 0.553 485 T N -2.090 112.395 114.554 -0.115 0.000 2.975 485 T HA 0.303 4.646 4.350 -0.013 0.000 0.261 485 T C 1.720 176.384 174.700 -0.060 0.000 0.984 485 T CA 0.731 62.776 62.100 -0.092 0.000 0.911 485 T CB -0.038 68.784 68.868 -0.075 0.000 1.127 485 T HN 0.474 nan 8.240 nan 0.000 0.514 486 G N 2.496 111.257 108.800 -0.065 0.000 2.609 486 G HA2 -0.283 3.670 3.960 -0.013 0.000 0.235 486 G HA3 -0.283 3.670 3.960 -0.013 0.000 0.235 486 G C 0.326 175.208 174.900 -0.031 0.000 1.177 486 G CA -0.047 45.024 45.100 -0.049 0.000 0.707 486 G HN 0.477 nan 8.290 nan 0.000 0.513 487 R N 1.814 122.301 120.500 -0.021 0.000 2.566 487 R HA 0.150 4.482 4.340 -0.013 0.000 0.273 487 R C -0.623 175.672 176.300 -0.008 0.000 0.981 487 R CA 0.494 56.589 56.100 -0.008 0.000 1.091 487 R CB 0.173 30.475 30.300 0.003 0.000 0.924 487 R HN 0.446 nan 8.270 nan 0.000 0.411 488 D N 2.954 123.351 120.400 -0.006 0.000 2.381 488 D HA 0.137 4.769 4.640 -0.013 0.000 0.235 488 D C 1.131 177.431 176.300 -0.001 0.000 1.068 488 D CA -0.468 53.528 54.000 -0.006 0.000 0.832 488 D CB 0.998 41.792 40.800 -0.009 0.000 1.101 488 D HN 0.418 nan 8.370 nan 0.000 0.515 489 I N 2.091 122.662 120.570 0.001 0.000 2.567 489 I HA -0.255 3.908 4.170 -0.013 0.000 0.257 489 I C 2.172 178.287 176.117 -0.005 0.000 1.184 489 I CA 0.570 61.871 61.300 0.001 0.000 1.451 489 I CB 0.183 38.186 38.000 0.005 0.000 1.089 489 I HN 0.319 nan 8.210 nan 0.000 0.441 490 S N 0.930 116.627 115.700 -0.005 0.000 2.392 490 S HA -0.192 4.270 4.470 -0.013 0.000 0.232 490 S C 1.497 176.093 174.600 -0.006 0.000 1.041 490 S CA 1.387 59.583 58.200 -0.007 0.000 1.026 490 S CB -0.322 62.874 63.200 -0.006 0.000 0.845 490 S HN 0.522 nan 8.310 nan 0.000 0.465 491 N N 0.585 119.283 118.700 -0.003 0.000 2.461 491 N HA 0.156 4.888 4.740 -0.013 0.000 0.188 491 N C -0.129 175.383 175.510 0.003 0.000 1.134 491 N CA 0.448 53.498 53.050 0.000 0.000 0.878 491 N CB 0.035 38.523 38.487 0.002 0.000 0.972 491 N HN 0.477 nan 8.380 nan 0.000 0.456 492 M N -0.222 119.376 119.600 -0.003 0.000 2.572 492 M HA 0.309 4.782 4.480 -0.013 0.000 0.299 492 M C -1.242 175.039 176.300 -0.032 0.000 1.205 492 M CA -0.886 54.413 55.300 -0.001 0.000 0.876 492 M CB 2.316 34.920 32.600 0.007 0.000 1.728 492 M HN -0.281 nan 8.290 nan 0.000 0.458 493 D N 1.972 122.345 120.400 -0.045 0.000 2.198 493 D HA 0.451 5.084 4.640 -0.013 0.000 0.245 493 D C -0.918 175.204 176.300 -0.296 0.000 1.079 493 D CA -0.142 53.745 54.000 -0.188 0.000 0.854 493 D CB 1.985 42.672 40.800 -0.189 0.000 1.148 493 D HN 0.203 nan 8.370 nan 0.000 0.456 494 V N 3.821 123.530 119.914 -0.341 0.000 2.417 494 V HA 0.207 4.319 4.120 -0.013 0.000 0.291 494 V C -0.148 175.762 176.094 -0.307 0.000 1.024 494 V CA -0.690 61.481 62.300 -0.215 0.000 0.861 494 V CB 1.450 33.219 31.823 -0.090 0.000 0.985 494 V HN 0.485 nan 8.190 nan 0.000 0.436 495 H N 5.516 124.580 119.070 -0.010 0.000 2.638 495 H HA 0.500 5.049 4.556 -0.012 0.000 0.317 495 H C -1.031 174.276 175.328 -0.034 0.000 1.006 495 H CA -0.592 55.450 56.048 -0.011 0.000 1.222 495 H CB 1.907 31.666 29.762 -0.005 0.000 1.419 495 H HN 0.335 nan 8.280 nan 0.000 0.489 496 I N 3.144 123.729 120.570 0.025 0.000 2.433 496 I HA 0.270 4.432 4.170 -0.013 0.000 0.292 496 I C 0.194 176.262 176.117 -0.082 0.000 1.001 496 I CA -0.752 60.501 61.300 -0.079 0.000 1.119 496 I CB 1.748 39.639 38.000 -0.181 0.000 1.289 496 I HN 0.479 nan 8.210 nan 0.000 0.438 497 Q N 4.171 123.891 119.800 -0.133 0.000 2.394 497 Q HA 0.587 4.920 4.340 -0.013 0.000 0.273 497 Q C -1.511 174.362 176.000 -0.211 0.000 1.089 497 Q CA -0.668 55.100 55.803 -0.058 0.000 0.812 497 Q CB 2.957 31.720 28.738 0.041 0.000 1.353 497 Q HN 0.347 nan 8.270 nan 0.000 0.438 498 F N 0.770 120.788 119.950 0.113 0.000 2.411 498 F HA 0.263 4.782 4.527 -0.013 0.000 0.350 498 F C 0.075 176.032 175.800 0.263 0.000 1.114 498 F CA -0.807 57.281 58.000 0.147 0.000 1.135 498 F CB 1.060 40.155 39.000 0.158 0.000 1.120 498 F HN 0.167 nan 8.300 nan 0.000 0.495 499 V N 4.383 124.524 119.914 0.378 0.000 2.387 499 V HA 0.635 4.747 4.120 -0.013 0.000 0.260 499 V C 0.580 176.913 176.094 0.399 0.000 1.054 499 V CA 0.294 62.769 62.300 0.291 0.000 0.967 499 V CB -0.145 31.795 31.823 0.194 0.000 1.036 499 V HN 1.080 nan 8.190 nan 0.000 0.481 500 G N 4.253 113.187 108.800 0.224 0.000 2.409 500 G HA2 0.048 4.000 3.960 -0.013 0.000 0.421 500 G HA3 0.048 4.000 3.960 -0.013 0.000 0.421 500 G C -0.255 174.468 174.900 -0.294 0.000 1.259 500 G CA -0.278 44.788 45.100 -0.056 0.000 1.011 500 G HN 1.162 nan 8.290 nan 0.000 0.497 501 T N -1.820 112.343 114.554 -0.652 0.000 2.841 501 T HA 0.696 5.038 4.350 -0.013 0.000 0.283 501 T C -0.939 173.256 174.700 -0.842 0.000 1.000 501 T CA -0.438 61.347 62.100 -0.525 0.000 0.977 501 T CB 1.595 70.336 68.868 -0.211 0.000 0.979 501 T HN 1.085 nan 8.240 nan 0.000 0.446 502 Y N 1.689 121.982 120.300 -0.013 0.000 2.473 502 Y HA 0.354 4.897 4.550 -0.012 0.000 0.345 502 Y C 0.461 176.328 175.900 -0.055 0.000 0.932 502 Y CA -1.154 56.923 58.100 -0.038 0.000 1.124 502 Y CB 0.389 38.804 38.460 -0.075 0.000 1.162 502 Y HN 0.837 nan 8.280 nan 0.000 0.629 503 E N 0.625 120.827 120.200 0.004 0.000 2.414 503 E HA 0.355 4.698 4.350 -0.013 0.000 0.263 503 E C 1.403 178.013 176.600 0.017 0.000 1.000 503 E CA 1.046 57.446 56.400 0.000 0.000 0.914 503 E CB 0.477 30.163 29.700 -0.022 0.000 0.948 503 E HN 0.691 nan 8.360 nan 0.000 0.444 504 G N 2.707 111.512 108.800 0.009 0.000 2.180 504 G HA2 -0.272 3.680 3.960 -0.013 0.000 0.263 504 G HA3 -0.272 3.680 3.960 -0.013 0.000 0.263 504 G C 0.070 174.978 174.900 0.014 0.000 0.989 504 G CA 0.376 45.481 45.100 0.008 0.000 0.692 504 G HN 0.498 nan 8.290 nan 0.000 0.526 505 V N 0.177 120.106 119.914 0.024 0.000 2.465 505 V HA 0.550 4.662 4.120 -0.013 0.000 0.279 505 V C 0.360 176.435 176.094 -0.033 0.000 1.045 505 V CA -0.386 61.922 62.300 0.013 0.000 0.938 505 V CB 1.773 33.634 31.823 0.064 0.000 0.986 505 V HN 0.424 nan 8.190 nan 0.000 0.467 506 E N 3.222 123.397 120.200 -0.040 0.000 2.133 506 E HA 0.595 4.937 4.350 -0.013 0.000 0.274 506 E C 0.367 176.926 176.600 -0.069 0.000 0.930 506 E CA -0.306 56.061 56.400 -0.054 0.000 0.770 506 E CB 1.412 31.090 29.700 -0.037 0.000 1.104 506 E HN 0.810 nan 8.360 nan 0.000 0.403 507 G N 3.022 111.767 108.800 -0.091 0.000 2.510 507 G HA2 0.150 4.102 3.960 -0.013 0.000 0.280 507 G HA3 0.150 4.102 3.960 -0.013 0.000 0.280 507 G C -0.555 174.319 174.900 -0.045 0.000 1.386 507 G CA -0.528 44.523 45.100 -0.080 0.000 1.047 507 G HN 0.603 nan 8.290 nan 0.000 0.527 508 D N -0.150 120.234 120.400 -0.026 0.000 2.177 508 D HA 0.344 4.976 4.640 -0.013 0.000 0.247 508 D C 0.285 176.586 176.300 0.001 0.000 1.063 508 D CA -0.086 53.906 54.000 -0.014 0.000 0.867 508 D CB 1.682 42.474 40.800 -0.012 0.000 1.168 508 D HN 0.179 nan 8.370 nan 0.000 0.445 509 S N 0.648 116.348 115.700 0.000 0.000 2.571 509 S HA 0.118 4.580 4.470 -0.013 0.000 0.298 509 S C 0.841 175.452 174.600 0.018 0.000 1.280 509 S CA 0.332 58.538 58.200 0.009 0.000 1.052 509 S CB 0.102 63.305 63.200 0.005 0.000 0.799 509 S HN 0.598 nan 8.310 nan 0.000 0.501 510 A N 3.810 126.646 122.820 0.027 0.000 2.624 510 A HA -0.167 4.145 4.320 -0.013 0.000 0.302 510 A C 0.829 178.431 177.584 0.030 0.000 1.504 510 A CA 0.959 53.015 52.037 0.031 0.000 0.804 510 A CB -2.160 16.856 19.000 0.027 0.000 1.020 510 A HN 1.301 nan 8.150 nan 0.000 0.444 511 S N -0.776 114.947 115.700 0.038 0.000 2.784 511 S HA 0.138 4.600 4.470 -0.013 0.000 0.322 511 S C 1.575 176.189 174.600 0.023 0.000 1.234 511 S CA 0.202 58.422 58.200 0.033 0.000 1.064 511 S CB -0.431 62.805 63.200 0.060 0.000 0.787 511 S HN 1.400 nan 8.310 nan 0.000 0.506 512 I N 4.045 124.620 120.570 0.007 0.000 2.335 512 I HA -0.139 4.023 4.170 -0.013 0.000 0.251 512 I C 2.153 178.266 176.117 -0.007 0.000 1.129 512 I CA 1.768 63.067 61.300 -0.002 0.000 1.402 512 I CB -0.935 37.057 38.000 -0.014 0.000 1.069 512 I HN 0.713 nan 8.210 nan 0.000 0.424 513 S N 2.056 117.751 115.700 -0.008 0.000 2.382 513 S HA -0.114 4.349 4.470 -0.013 0.000 0.228 513 S C 1.977 176.563 174.600 -0.024 0.000 1.027 513 S CA 1.379 59.569 58.200 -0.017 0.000 0.991 513 S CB -1.055 62.133 63.200 -0.019 0.000 0.823 513 S HN 0.604 nan 8.310 nan 0.000 0.469 514 I N 2.652 123.213 120.570 -0.015 0.000 2.142 514 I HA -0.131 4.031 4.170 -0.013 0.000 0.240 514 I C 3.162 179.267 176.117 -0.021 0.000 1.078 514 I CA 1.108 62.384 61.300 -0.040 0.000 1.343 514 I CB -0.925 37.066 38.000 -0.014 0.000 1.046 514 I HN 0.402 nan 8.210 nan 0.000 0.405 515 A N 0.699 123.521 122.820 0.002 0.000 1.903 515 A HA -0.279 4.034 4.320 -0.013 0.000 0.219 515 A C 2.398 179.991 177.584 0.015 0.000 1.191 515 A CA 2.891 54.937 52.037 0.015 0.000 0.638 515 A CB -1.347 17.667 19.000 0.023 0.000 0.823 515 A HN 0.450 nan 8.150 nan 0.000 0.451 516 T N 0.098 114.654 114.554 0.003 0.000 2.746 516 T HA 0.017 4.360 4.350 -0.013 0.000 0.267 516 T C 2.228 176.932 174.700 0.006 0.000 1.039 516 T CA 1.593 63.694 62.100 0.001 0.000 1.142 516 T CB -0.512 68.350 68.868 -0.010 0.000 0.866 516 T HN 0.653 nan 8.240 nan 0.000 0.444 517 A N 1.100 123.915 122.820 -0.008 0.000 1.883 517 A HA -0.090 4.222 4.320 -0.013 0.000 0.217 517 A C 2.598 180.183 177.584 0.001 0.000 1.186 517 A CA 1.620 53.650 52.037 -0.012 0.000 0.624 517 A CB -1.114 17.857 19.000 -0.048 0.000 0.822 517 A HN 0.355 nan 8.150 nan 0.000 0.444 518 V N 0.077 119.993 119.914 0.002 0.000 2.295 518 V HA -0.268 3.844 4.120 -0.013 0.000 0.246 518 V C 2.437 178.553 176.094 0.035 0.000 1.049 518 V CA 2.069 64.378 62.300 0.015 0.000 1.024 518 V CB -0.717 31.114 31.823 0.014 0.000 0.648 518 V HN 0.572 nan 8.190 nan 0.000 0.447 519 I N -0.067 120.531 120.570 0.047 0.000 2.179 519 I HA -0.259 3.903 4.170 -0.013 0.000 0.242 519 I C 2.753 178.907 176.117 0.061 0.000 1.088 519 I CA 1.813 63.156 61.300 0.071 0.000 1.357 519 I CB -0.535 37.523 38.000 0.096 0.000 1.051 519 I HN 0.307 nan 8.210 nan 0.000 0.409 520 S N 0.461 116.190 115.700 0.047 0.000 2.372 520 S HA -0.285 4.177 4.470 -0.013 0.000 0.227 520 S C 2.179 176.804 174.600 0.041 0.000 1.044 520 S CA 1.826 60.053 58.200 0.044 0.000 1.050 520 S CB -0.283 62.940 63.200 0.039 0.000 0.901 520 S HN 0.502 nan 8.310 nan 0.000 0.447 521 A N 0.782 123.624 122.820 0.035 0.000 1.873 521 A HA 0.083 4.395 4.320 -0.013 0.000 0.215 521 A C 2.181 179.787 177.584 0.037 0.000 1.186 521 A CA 1.359 53.416 52.037 0.034 0.000 0.616 521 A CB -0.682 18.337 19.000 0.032 0.000 0.823 521 A HN 0.607 nan 8.150 nan 0.000 0.442 522 I N -0.377 120.218 120.570 0.040 0.000 2.202 522 I HA -0.164 3.998 4.170 -0.013 0.000 0.242 522 I C 2.175 178.316 176.117 0.039 0.000 1.091 522 I CA 1.102 62.426 61.300 0.040 0.000 1.368 522 I CB -0.193 37.833 38.000 0.044 0.000 1.058 522 I HN 0.256 nan 8.210 nan 0.000 0.410 523 E N 0.728 120.956 120.200 0.047 0.000 2.347 523 E HA -0.049 4.293 4.350 -0.013 0.000 0.196 523 E C 1.488 178.108 176.600 0.034 0.000 1.008 523 E CA 0.840 57.267 56.400 0.045 0.000 0.852 523 E CB -0.347 29.390 29.700 0.062 0.000 0.783 523 E HN 0.528 nan 8.360 nan 0.000 0.505 524 G N 1.865 110.684 108.800 0.032 0.000 2.295 524 G HA2 -0.282 3.670 3.960 -0.013 0.000 0.287 524 G HA3 -0.282 3.670 3.960 -0.013 0.000 0.287 524 G C 0.079 174.993 174.900 0.023 0.000 1.055 524 G CA 0.421 45.537 45.100 0.026 0.000 0.922 524 G HN 0.234 nan 8.290 nan 0.000 0.503 525 I N 0.508 121.096 120.570 0.031 0.000 2.389 525 I HA 0.326 4.489 4.170 -0.013 0.000 0.288 525 I C -2.141 174.004 176.117 0.047 0.000 0.999 525 I CA -2.734 58.582 61.300 0.027 0.000 1.129 525 I CB 2.264 40.281 38.000 0.029 0.000 1.288 525 I HN -0.149 nan 8.210 nan 0.000 0.444 526 P HA 0.065 nan 4.420 nan 0.000 0.269 526 P C -0.651 176.774 177.300 0.208 0.000 1.209 526 P CA -0.116 63.057 63.100 0.121 0.000 0.776 526 P CB 0.655 32.430 31.700 0.125 0.000 0.876 527 V N 3.015 123.048 119.914 0.199 0.000 2.427 527 V HA 0.151 4.264 4.120 -0.013 0.000 0.286 527 V C 0.413 176.558 176.094 0.084 0.000 1.034 527 V CA -0.510 61.883 62.300 0.155 0.000 0.893 527 V CB 1.352 33.212 31.823 0.061 0.000 0.982 527 V HN 0.508 nan 8.190 nan 0.000 0.452 528 D N 3.790 124.151 120.400 -0.066 0.000 2.434 528 D HA 0.022 4.655 4.640 -0.013 0.000 0.252 528 D C 0.884 177.020 176.300 -0.274 0.000 1.185 528 D CA 0.172 53.841 54.000 -0.551 0.000 0.886 528 D CB 1.294 41.848 40.800 -0.410 0.000 1.148 528 D HN 0.450 nan 8.370 nan 0.000 0.483 529 Q N 1.831 121.465 119.800 -0.278 0.000 2.432 529 Q HA -0.049 4.283 4.340 -0.013 0.000 0.205 529 Q C 1.722 177.664 176.000 -0.097 0.000 0.945 529 Q CA 0.308 56.039 55.803 -0.120 0.000 0.924 529 Q CB -0.035 28.669 28.738 -0.057 0.000 1.016 529 Q HN 0.582 nan 8.270 nan 0.000 0.503 530 S N -0.935 114.680 115.700 -0.142 0.000 2.561 530 S HA 0.048 4.510 4.470 -0.013 0.000 0.225 530 S C 0.870 175.426 174.600 -0.074 0.000 0.977 530 S CA -0.194 57.953 58.200 -0.088 0.000 0.926 530 S CB 0.083 63.230 63.200 -0.089 0.000 0.769 530 S HN 0.007 nan 8.310 nan 0.000 0.533 531 V N 2.380 122.243 119.914 -0.085 0.000 2.275 531 V HA 0.721 4.833 4.120 -0.013 0.000 0.272 531 V C 0.559 176.609 176.094 -0.073 0.000 1.028 531 V CA -0.833 61.424 62.300 -0.071 0.000 0.810 531 V CB 0.034 31.823 31.823 -0.056 0.000 1.043 531 V HN 0.529 nan 8.190 nan 0.000 0.453 532 A N 6.586 129.356 122.820 -0.083 0.000 2.346 532 A HA 0.888 5.200 4.320 -0.013 0.000 0.252 532 A C -0.049 177.487 177.584 -0.080 0.000 1.089 532 A CA -0.225 51.757 52.037 -0.092 0.000 0.797 532 A CB 0.604 19.537 19.000 -0.112 0.000 1.047 532 A HN 1.117 nan 8.150 nan 0.000 0.494 533 M N -0.065 119.490 119.600 -0.075 0.000 2.470 533 M HA 0.736 5.208 4.480 -0.013 0.000 0.285 533 M C -0.857 175.407 176.300 -0.060 0.000 1.213 533 M CA -0.350 54.911 55.300 -0.066 0.000 0.901 533 M CB 2.065 34.632 32.600 -0.055 0.000 1.718 533 M HN 0.666 nan 8.290 nan 0.000 0.469 534 T N 0.489 115.010 114.554 -0.055 0.000 2.868 534 T HA 0.943 5.286 4.350 -0.013 0.000 0.306 534 T C -0.889 173.788 174.700 -0.038 0.000 1.224 534 T CA 0.351 62.423 62.100 -0.045 0.000 1.012 534 T CB 2.065 70.903 68.868 -0.050 0.000 1.221 534 T HN 1.631 nan 8.240 nan 0.000 0.499 535 G N 1.354 110.137 108.800 -0.028 0.000 2.352 535 G HA2 0.406 4.359 3.960 -0.013 0.000 0.303 535 G HA3 0.406 4.359 3.960 -0.013 0.000 0.303 535 G C -1.358 173.535 174.900 -0.011 0.000 1.593 535 G CA -0.583 44.504 45.100 -0.022 0.000 0.963 535 G HN 0.770 nan 8.290 nan 0.000 0.685 536 S N -0.439 115.257 115.700 -0.007 0.000 2.475 536 S HA 0.658 5.121 4.470 -0.013 0.000 0.298 536 S C -0.294 174.310 174.600 0.006 0.000 1.119 536 S CA -0.568 57.633 58.200 0.001 0.000 1.085 536 S CB 1.552 64.753 63.200 0.002 0.000 1.028 536 S HN 0.912 nan 8.310 nan 0.000 0.489 537 L N 4.106 125.337 121.223 0.013 0.000 2.275 537 L HA 0.526 4.858 4.340 -0.013 0.000 0.288 537 L C 0.309 177.194 176.870 0.025 0.000 1.046 537 L CA -0.012 54.839 54.840 0.019 0.000 0.805 537 L CB 1.050 43.124 42.059 0.025 0.000 1.193 537 L HN 0.705 nan 8.230 nan 0.000 0.426 538 S N 3.503 119.220 115.700 0.028 0.000 2.610 538 S HA 0.212 4.674 4.470 -0.013 0.000 0.273 538 S C 1.235 175.862 174.600 0.045 0.000 1.274 538 S CA -0.105 58.114 58.200 0.032 0.000 1.023 538 S CB 1.425 64.643 63.200 0.030 0.000 0.962 538 S HN 0.850 nan 8.310 nan 0.000 0.523 539 V N 2.423 122.363 119.914 0.042 0.000 2.469 539 V HA -0.150 3.963 4.120 -0.013 0.000 0.251 539 V C 2.173 178.309 176.094 0.071 0.000 1.064 539 V CA 2.368 64.699 62.300 0.051 0.000 1.066 539 V CB -1.044 30.802 31.823 0.038 0.000 0.667 539 V HN 1.041 nan 8.190 nan 0.000 0.461 540 K N -0.023 120.417 120.400 0.067 0.000 2.574 540 K HA 0.101 4.413 4.320 -0.013 0.000 0.193 540 K C 1.339 178.013 176.600 0.122 0.000 1.035 540 K CA 0.801 57.142 56.287 0.090 0.000 0.982 540 K CB -0.495 32.046 32.500 0.069 0.000 0.795 540 K HN 0.869 nan 8.250 nan 0.000 0.491 541 G N 1.120 109.983 108.800 0.104 0.000 2.143 541 G HA2 -0.265 3.687 3.960 -0.013 0.000 0.249 541 G HA3 -0.265 3.687 3.960 -0.013 0.000 0.249 541 G C -0.296 174.632 174.900 0.046 0.000 0.981 541 G CA 0.291 45.448 45.100 0.095 0.000 0.665 541 G HN 0.426 nan 8.290 nan 0.000 0.528 542 E N -0.173 120.051 120.200 0.040 0.000 2.354 542 E HA 0.520 4.862 4.350 -0.013 0.000 0.269 542 E C 0.495 177.101 176.600 0.010 0.000 1.036 542 E CA -0.291 56.121 56.400 0.020 0.000 0.876 542 E CB 1.189 30.902 29.700 0.021 0.000 1.009 542 E HN 0.246 nan 8.360 nan 0.000 0.416 543 V N 5.704 125.617 119.914 -0.002 0.000 2.406 543 V HA 0.247 4.359 4.120 -0.013 0.000 0.272 543 V C -0.062 176.028 176.094 -0.006 0.000 1.043 543 V CA -0.469 61.827 62.300 -0.007 0.000 0.915 543 V CB 0.410 32.222 31.823 -0.018 0.000 0.988 543 V HN 0.513 nan 8.190 nan 0.000 0.466 544 L N 7.950 129.171 121.223 -0.004 0.000 2.343 544 L HA 0.545 4.878 4.340 -0.013 0.000 0.275 544 L C -1.985 174.879 176.870 -0.010 0.000 1.056 544 L CA -1.921 52.916 54.840 -0.004 0.000 0.804 544 L CB 1.360 43.419 42.059 0.000 0.000 1.203 544 L HN 0.401 nan 8.230 nan 0.000 0.440 545 P HA 0.116 nan 4.420 nan 0.000 0.271 545 P C -0.956 176.335 177.300 -0.015 0.000 1.244 545 P CA -0.096 62.995 63.100 -0.015 0.000 0.793 545 P CB 1.160 32.852 31.700 -0.014 0.000 0.984 546 V N -3.698 116.205 119.914 -0.019 0.000 3.181 546 V HA 0.879 4.991 4.120 -0.013 0.000 0.308 546 V C 0.036 176.117 176.094 -0.022 0.000 1.214 546 V CA -0.857 61.431 62.300 -0.020 0.000 1.053 546 V CB 1.321 33.130 31.823 -0.024 0.000 1.069 546 V HN 0.741 nan 8.190 nan 0.000 0.441 547 G N -0.573 108.213 108.800 -0.023 0.000 2.522 547 G HA2 0.593 4.545 3.960 -0.013 0.000 0.304 547 G HA3 0.593 4.545 3.960 -0.013 0.000 0.304 547 G C 0.893 175.776 174.900 -0.029 0.000 1.210 547 G CA -0.243 44.843 45.100 -0.024 0.000 0.960 547 G HN 2.517 nan 8.290 nan 0.000 0.497 548 G N -1.636 107.146 108.800 -0.029 0.000 2.221 548 G HA2 -0.212 3.740 3.960 -0.013 0.000 0.265 548 G HA3 -0.212 3.740 3.960 -0.013 0.000 0.265 548 G C 1.010 175.886 174.900 -0.040 0.000 1.041 548 G CA 0.506 45.586 45.100 -0.034 0.000 0.807 548 G HN 0.931 nan 8.290 nan 0.000 0.502 549 V N -0.044 119.847 119.914 -0.039 0.000 2.358 549 V HA -0.182 3.931 4.120 -0.013 0.000 0.246 549 V C 2.989 179.054 176.094 -0.049 0.000 1.047 549 V CA 2.939 65.213 62.300 -0.043 0.000 1.035 549 V CB -0.812 30.988 31.823 -0.039 0.000 0.658 549 V HN 0.572 nan 8.190 nan 0.000 0.452 550 T N -0.317 114.208 114.554 -0.049 0.000 2.652 550 T HA -0.285 4.057 4.350 -0.013 0.000 0.267 550 T C 1.949 176.607 174.700 -0.070 0.000 1.039 550 T CA 1.879 63.943 62.100 -0.060 0.000 1.153 550 T CB -0.293 68.540 68.868 -0.059 0.000 0.863 550 T HN 0.443 nan 8.240 nan 0.000 0.428 551 Q N 0.971 120.735 119.800 -0.061 0.000 2.119 551 Q HA 0.028 4.361 4.340 -0.013 0.000 0.201 551 Q C 2.260 178.225 176.000 -0.060 0.000 0.972 551 Q CA 1.257 57.024 55.803 -0.059 0.000 0.847 551 Q CB -0.225 28.485 28.738 -0.046 0.000 0.903 551 Q HN 0.481 nan 8.270 nan 0.000 0.433 552 K N 0.082 120.446 120.400 -0.059 0.000 2.057 552 K HA -0.067 4.245 4.320 -0.013 0.000 0.207 552 K C 1.999 178.557 176.600 -0.071 0.000 1.049 552 K CA 1.184 57.431 56.287 -0.066 0.000 0.931 552 K CB -0.182 32.279 32.500 -0.064 0.000 0.714 552 K HN 0.150 nan 8.250 nan 0.000 0.440 553 I N 1.461 121.991 120.570 -0.067 0.000 2.179 553 I HA -0.276 3.886 4.170 -0.013 0.000 0.242 553 I C 2.130 178.210 176.117 -0.061 0.000 1.088 553 I CA 1.398 62.661 61.300 -0.063 0.000 1.357 553 I CB -0.264 37.702 38.000 -0.057 0.000 1.051 553 I HN 0.203 nan 8.210 nan 0.000 0.409 554 E N 0.955 121.104 120.200 -0.083 0.000 2.097 554 E HA -0.293 4.049 4.350 -0.013 0.000 0.196 554 E C 2.319 178.890 176.600 -0.048 0.000 1.000 554 E CA 1.520 57.865 56.400 -0.093 0.000 0.804 554 E CB -0.297 29.322 29.700 -0.136 0.000 0.740 554 E HN 0.566 nan 8.360 nan 0.000 0.454 555 A N 1.476 124.264 122.820 -0.054 0.000 1.902 555 A HA -0.124 4.189 4.320 -0.013 0.000 0.217 555 A C 2.420 179.961 177.584 -0.071 0.000 1.181 555 A CA 1.738 53.743 52.037 -0.052 0.000 0.623 555 A CB -0.711 18.249 19.000 -0.066 0.000 0.818 555 A HN 0.305 nan 8.150 nan 0.000 0.443 556 A N 0.063 122.833 122.820 -0.084 0.000 1.865 556 A HA -0.143 4.169 4.320 -0.013 0.000 0.217 556 A C 2.136 179.696 177.584 -0.041 0.000 1.191 556 A CA 1.659 53.643 52.037 -0.088 0.000 0.623 556 A CB -0.702 18.246 19.000 -0.087 0.000 0.826 556 A HN 0.500 nan 8.150 nan 0.000 0.444 557 I N -0.767 119.798 120.570 -0.008 0.000 2.163 557 I HA -0.329 3.833 4.170 -0.013 0.000 0.243 557 I C 2.824 178.967 176.117 0.043 0.000 1.085 557 I CA 1.918 63.239 61.300 0.035 0.000 1.347 557 I CB -0.336 37.723 38.000 0.098 0.000 1.044 557 I HN 0.490 nan 8.210 nan 0.000 0.408 558 Q N 0.507 120.331 119.800 0.040 0.000 2.291 558 Q HA -0.160 4.172 4.340 -0.013 0.000 0.205 558 Q C 2.096 178.135 176.000 0.065 0.000 0.970 558 Q CA 1.360 57.196 55.803 0.055 0.000 0.876 558 Q CB 0.034 28.801 28.738 0.050 0.000 0.935 558 Q HN 0.585 nan 8.270 nan 0.000 0.455 559 A N -0.654 122.194 122.820 0.047 0.000 2.169 559 A HA 0.227 4.540 4.320 -0.013 0.000 0.212 559 A C 1.411 179.064 177.584 0.115 0.000 1.153 559 A CA 0.929 53.031 52.037 0.108 0.000 0.756 559 A CB -0.133 18.848 19.000 -0.033 0.000 0.813 559 A HN 0.517 nan 8.150 nan 0.000 0.471 560 G N -1.079 107.756 108.800 0.059 0.000 2.132 560 G HA2 -0.184 3.768 3.960 -0.013 0.000 0.234 560 G HA3 -0.184 3.768 3.960 -0.013 0.000 0.234 560 G C 0.040 174.959 174.900 0.031 0.000 0.989 560 G CA 0.114 45.243 45.100 0.048 0.000 0.676 560 G HN 0.403 nan 8.290 nan 0.000 0.522 561 L N -0.129 121.099 121.223 0.007 0.000 2.456 561 L HA 0.275 4.607 4.340 -0.013 0.000 0.272 561 L C 1.749 178.608 176.870 -0.018 0.000 1.189 561 L CA -0.316 54.512 54.840 -0.020 0.000 0.846 561 L CB 0.592 42.613 42.059 -0.063 0.000 1.111 561 L HN -0.015 nan 8.230 nan 0.000 0.475 562 K N 1.895 122.281 120.400 -0.024 0.000 2.168 562 K HA 0.175 4.488 4.320 -0.013 0.000 0.201 562 K C 0.129 176.714 176.600 -0.026 0.000 1.049 562 K CA 0.959 57.235 56.287 -0.019 0.000 0.974 562 K CB 0.339 32.828 32.500 -0.018 0.000 0.792 562 K HN 0.515 nan 8.250 nan 0.000 0.463 563 K N 0.381 120.758 120.400 -0.039 0.000 2.435 563 K HA 0.422 4.735 4.320 -0.013 0.000 0.251 563 K C -1.478 175.084 176.600 -0.063 0.000 0.954 563 K CA -0.650 55.609 56.287 -0.048 0.000 0.820 563 K CB 3.177 35.649 32.500 -0.046 0.000 1.292 563 K HN -0.223 nan 8.250 nan 0.000 0.436 564 V N 4.011 123.881 119.914 -0.072 0.000 2.569 564 V HA 0.450 4.562 4.120 -0.013 0.000 0.301 564 V C -1.203 174.832 176.094 -0.098 0.000 1.044 564 V CA -0.680 61.572 62.300 -0.080 0.000 0.874 564 V CB 1.226 33.008 31.823 -0.070 0.000 1.002 564 V HN 0.638 nan 8.190 nan 0.000 0.424 565 I N 8.131 128.637 120.570 -0.106 0.000 2.342 565 I HA 0.490 4.652 4.170 -0.013 0.000 0.291 565 I C 0.064 176.125 176.117 -0.092 0.000 1.010 565 I CA -0.275 60.951 61.300 -0.124 0.000 1.308 565 I CB 1.210 39.134 38.000 -0.126 0.000 1.400 565 I HN 0.650 nan 8.210 nan 0.000 0.488 566 I N 4.827 125.345 120.570 -0.086 0.000 3.042 566 I HA 0.685 4.847 4.170 -0.013 0.000 0.310 566 I C -2.877 173.206 176.117 -0.056 0.000 1.117 566 I CA -2.907 58.355 61.300 -0.064 0.000 1.003 566 I CB 2.099 40.064 38.000 -0.058 0.000 1.228 566 I HN 0.180 nan 8.210 nan 0.000 0.443 567 P HA 0.086 nan 4.420 nan 0.000 0.271 567 P C 0.240 177.521 177.300 -0.032 0.000 1.216 567 P CA -0.473 62.606 63.100 -0.035 0.000 0.776 567 P CB 0.721 32.406 31.700 -0.026 0.000 0.881 568 K N 3.561 123.945 120.400 -0.028 0.000 2.074 568 K HA -0.234 4.078 4.320 -0.013 0.000 0.209 568 K C 0.538 177.127 176.600 -0.019 0.000 1.048 568 K CA 2.129 58.402 56.287 -0.023 0.000 0.926 568 K CB -0.789 31.701 32.500 -0.017 0.000 0.713 568 K HN 0.361 nan 8.250 nan 0.000 0.444 569 D N 0.715 121.106 120.400 -0.016 0.000 2.310 569 D HA -0.090 4.543 4.640 -0.013 0.000 0.212 569 D C 0.910 177.200 176.300 -0.017 0.000 0.965 569 D CA 0.763 54.755 54.000 -0.014 0.000 0.879 569 D CB -0.322 40.472 40.800 -0.011 0.000 0.921 569 D HN 0.459 nan 8.370 nan 0.000 0.510 570 N N 0.428 119.115 118.700 -0.021 0.000 2.449 570 N HA -0.007 4.726 4.740 -0.013 0.000 0.191 570 N C 1.521 177.016 175.510 -0.025 0.000 1.161 570 N CA -0.255 52.781 53.050 -0.024 0.000 0.863 570 N CB 0.298 38.768 38.487 -0.028 0.000 0.980 570 N HN 0.039 nan 8.380 nan 0.000 0.458 571 I N 1.445 122.001 120.570 -0.023 0.000 2.185 571 I HA -0.295 3.867 4.170 -0.013 0.000 0.246 571 I C 1.451 177.556 176.117 -0.020 0.000 1.088 571 I CA 1.677 62.963 61.300 -0.023 0.000 1.347 571 I CB -1.245 36.743 38.000 -0.019 0.000 1.041 571 I HN 0.373 nan 8.210 nan 0.000 0.415 572 D N -0.588 119.802 120.400 -0.017 0.000 2.349 572 D HA -0.108 4.524 4.640 -0.013 0.000 0.224 572 D C 1.109 177.399 176.300 -0.017 0.000 1.029 572 D CA 0.392 54.383 54.000 -0.015 0.000 0.879 572 D CB -0.253 40.539 40.800 -0.012 0.000 0.906 572 D HN 0.318 nan 8.370 nan 0.000 0.528 573 D N 0.291 120.678 120.400 -0.020 0.000 2.360 573 D HA 0.017 4.649 4.640 -0.013 0.000 0.210 573 D C 0.199 176.483 176.300 -0.027 0.000 1.047 573 D CA 0.089 54.075 54.000 -0.023 0.000 0.854 573 D CB 0.796 41.581 40.800 -0.024 0.000 0.936 573 D HN 0.140 nan 8.370 nan 0.000 0.514 574 V N 2.928 122.826 119.914 -0.027 0.000 2.390 574 V HA -0.011 4.101 4.120 -0.013 0.000 0.260 574 V C 0.229 176.308 176.094 -0.025 0.000 1.043 574 V CA 0.163 62.446 62.300 -0.029 0.000 1.047 574 V CB 0.663 32.469 31.823 -0.027 0.000 1.066 574 V HN 0.061 nan 8.190 nan 0.000 0.481 575 L N 7.372 128.576 121.223 -0.031 0.000 2.371 575 L HA 0.509 4.841 4.340 -0.013 0.000 0.262 575 L C -0.325 176.524 176.870 -0.034 0.000 1.054 575 L CA 0.252 55.075 54.840 -0.027 0.000 0.924 575 L CB 0.871 42.914 42.059 -0.027 0.000 1.295 575 L HN 0.500 nan 8.230 nan 0.000 0.441 576 L N 2.184 123.396 121.223 -0.018 0.000 2.333 576 L HA 0.412 4.744 4.340 -0.013 0.000 0.280 576 L C 0.286 177.173 176.870 0.029 0.000 1.004 576 L CA -0.560 54.278 54.840 -0.004 0.000 0.820 576 L CB 2.585 44.651 42.059 0.012 0.000 1.247 576 L HN 0.388 nan 8.230 nan 0.000 0.416 577 D N 1.974 122.412 120.400 0.062 0.000 2.362 577 D HA 0.128 4.760 4.640 -0.013 0.000 0.242 577 D C 0.983 177.331 176.300 0.081 0.000 1.132 577 D CA 0.487 54.534 54.000 0.077 0.000 0.907 577 D CB 2.032 42.894 40.800 0.104 0.000 1.195 577 D HN 0.685 nan 8.370 nan 0.000 0.429 578 A N 4.083 126.929 122.820 0.044 0.000 1.916 578 A HA -0.355 3.957 4.320 -0.013 0.000 0.224 578 A C 1.870 179.465 177.584 0.017 0.000 1.366 578 A CA 2.990 55.042 52.037 0.024 0.000 0.692 578 A CB -1.068 17.939 19.000 0.011 0.000 0.841 578 A HN 0.857 nan 8.150 nan 0.000 0.480 579 E N -1.423 118.777 120.200 -0.000 0.000 2.110 579 E HA -0.228 4.115 4.350 -0.013 0.000 0.193 579 E C 1.692 178.213 176.600 -0.132 0.000 0.988 579 E CA 1.658 58.011 56.400 -0.078 0.000 0.804 579 E CB -0.583 29.043 29.700 -0.123 0.000 0.745 579 E HN 0.813 nan 8.360 nan 0.000 0.458 580 H N 0.676 119.742 119.070 -0.007 0.000 2.436 580 H HA 0.156 4.705 4.556 -0.013 0.000 0.294 580 H C 0.363 175.684 175.328 -0.012 0.000 1.048 580 H CA 0.701 56.744 56.048 -0.009 0.000 1.353 580 H CB 0.140 29.896 29.762 -0.011 0.000 1.414 580 H HN 0.192 nan 8.280 nan 0.000 0.536 581 E N -0.365 119.893 120.200 0.097 0.000 2.404 581 E HA 0.125 4.467 4.350 -0.013 0.000 0.261 581 E C 0.999 177.611 176.600 0.019 0.000 1.074 581 E CA 0.596 57.022 56.400 0.043 0.000 0.917 581 E CB 0.724 30.440 29.700 0.028 0.000 0.965 581 E HN 0.564 nan 8.360 nan 0.000 0.433 582 G N 2.272 111.078 108.800 0.010 0.000 2.336 582 G HA2 -0.350 3.603 3.960 -0.013 0.000 0.233 582 G HA3 -0.350 3.603 3.960 -0.013 0.000 0.233 582 G C 0.995 175.894 174.900 -0.001 0.000 1.053 582 G CA 0.486 45.586 45.100 0.000 0.000 0.625 582 G HN 0.519 nan 8.290 nan 0.000 0.511 583 K N -0.305 120.099 120.400 0.006 0.000 2.379 583 K HA 0.518 4.831 4.320 -0.013 0.000 0.194 583 K C 0.583 177.190 176.600 0.012 0.000 1.031 583 K CA 0.476 56.766 56.287 0.006 0.000 1.037 583 K CB 0.672 33.179 32.500 0.011 0.000 0.824 583 K HN 0.481 nan 8.250 nan 0.000 0.516 584 I N 0.473 121.050 120.570 0.012 0.000 2.752 584 I HA 0.098 4.260 4.170 -0.013 0.000 0.295 584 I C -1.377 174.735 176.117 -0.009 0.000 1.219 584 I CA -0.747 60.553 61.300 0.000 0.000 1.030 584 I CB 2.559 40.558 38.000 -0.000 0.000 1.259 584 I HN -0.114 nan 8.210 nan 0.000 0.423 585 E N 5.616 125.805 120.200 -0.018 0.000 2.194 585 E HA 0.350 4.692 4.350 -0.013 0.000 0.284 585 E C -1.341 175.232 176.600 -0.045 0.000 1.035 585 E CA -0.534 55.850 56.400 -0.027 0.000 0.836 585 E CB 1.347 31.033 29.700 -0.024 0.000 1.070 585 E HN 0.350 nan 8.360 nan 0.000 0.401 586 V N 6.782 126.669 119.914 -0.045 0.000 2.432 586 V HA 0.292 4.404 4.120 -0.013 0.000 0.275 586 V C 0.235 176.280 176.094 -0.083 0.000 1.043 586 V CA -0.325 61.939 62.300 -0.061 0.000 0.925 586 V CB 0.931 32.726 31.823 -0.047 0.000 0.985 586 V HN 0.587 nan 8.190 nan 0.000 0.466 587 I N 7.551 128.047 120.570 -0.123 0.000 2.420 587 I HA 0.346 4.509 4.170 -0.013 0.000 0.282 587 I C -2.434 173.585 176.117 -0.163 0.000 1.019 587 I CA -1.926 59.263 61.300 -0.184 0.000 1.130 587 I CB 2.419 40.211 38.000 -0.347 0.000 1.262 587 I HN 0.429 nan 8.210 nan 0.000 0.454 588 P HA 0.179 nan 4.420 nan 0.000 0.276 588 P C -0.629 176.630 177.300 -0.068 0.000 1.235 588 P CA -0.065 62.991 63.100 -0.073 0.000 0.772 588 P CB 1.469 33.142 31.700 -0.045 0.000 0.871 589 V N 0.278 120.158 119.914 -0.057 0.000 3.001 589 V HA 0.720 4.832 4.120 -0.013 0.000 0.314 589 V C 0.689 176.769 176.094 -0.023 0.000 1.099 589 V CA -0.497 61.783 62.300 -0.032 0.000 0.989 589 V CB 1.713 33.517 31.823 -0.033 0.000 1.040 589 V HN 0.534 nan 8.190 nan 0.000 0.434 590 S N 0.844 116.535 115.700 -0.015 0.000 2.687 590 S HA 0.486 4.948 4.470 -0.013 0.000 0.247 590 S C 0.461 175.053 174.600 -0.014 0.000 1.050 590 S CA -0.487 57.706 58.200 -0.013 0.000 1.063 590 S CB 0.134 63.330 63.200 -0.007 0.000 1.039 590 S HN 0.815 nan 8.310 nan 0.000 0.580 591 R N -0.170 120.315 120.500 -0.024 0.000 2.744 591 R HA 0.528 4.861 4.340 -0.013 0.000 0.279 591 R C 0.242 176.499 176.300 -0.072 0.000 0.977 591 R CA -0.755 55.322 56.100 -0.039 0.000 0.906 591 R CB 1.156 31.428 30.300 -0.047 0.000 1.197 591 R HN 0.045 nan 8.270 nan 0.000 0.463 592 I N 2.597 123.115 120.570 -0.087 0.000 2.315 592 I HA -0.325 3.837 4.170 -0.013 0.000 0.251 592 I C 1.942 177.883 176.117 -0.294 0.000 1.125 592 I CA 1.759 62.976 61.300 -0.139 0.000 1.392 592 I CB -0.249 37.699 38.000 -0.087 0.000 1.065 592 I HN 0.700 nan 8.210 nan 0.000 0.424 593 N N 0.364 118.815 118.700 -0.415 0.000 2.188 593 N HA -0.236 4.497 4.740 -0.013 0.000 0.184 593 N C 1.625 176.953 175.510 -0.305 0.000 1.018 593 N CA 1.706 54.393 53.050 -0.605 0.000 0.858 593 N CB -0.824 37.312 38.487 -0.586 0.000 0.989 593 N HN 0.504 nan 8.380 nan 0.000 0.426 594 E N 0.444 120.549 120.200 -0.158 0.000 2.085 594 E HA -0.099 4.243 4.350 -0.013 0.000 0.194 594 E C 2.049 178.700 176.600 0.086 0.000 0.994 594 E CA 1.354 57.739 56.400 -0.024 0.000 0.801 594 E CB -0.008 29.720 29.700 0.047 0.000 0.743 594 E HN 0.162 nan 8.360 nan 0.000 0.453 595 V N 1.524 121.438 119.914 0.000 0.000 2.255 595 V HA -0.301 3.811 4.120 -0.013 0.000 0.247 595 V C 2.336 178.427 176.094 -0.005 0.000 1.051 595 V CA 1.678 63.985 62.300 0.011 0.000 1.018 595 V CB -0.600 31.198 31.823 -0.042 0.000 0.641 595 V HN 0.282 nan 8.190 nan 0.000 0.445 596 L N -0.158 121.001 121.223 -0.107 0.000 1.994 596 L HA -0.206 4.126 4.340 -0.013 0.000 0.208 596 L C 2.722 179.544 176.870 -0.080 0.000 1.071 596 L CA 1.979 56.752 54.840 -0.113 0.000 0.745 596 L CB -0.908 41.003 42.059 -0.247 0.000 0.892 596 L HN 0.432 nan 8.230 nan 0.000 0.431 597 E N -0.442 119.675 120.200 -0.138 0.000 2.114 597 E HA -0.288 4.054 4.350 -0.013 0.000 0.199 597 E C 1.991 178.481 176.600 -0.184 0.000 1.008 597 E CA 1.887 58.177 56.400 -0.182 0.000 0.810 597 E CB -0.397 29.137 29.700 -0.276 0.000 0.739 597 E HN 0.648 nan 8.360 nan 0.000 0.456 598 H N -0.611 118.436 119.070 -0.039 0.000 2.462 598 H HA -0.038 4.510 4.556 -0.013 0.000 0.292 598 H C 2.070 177.400 175.328 0.004 0.000 1.049 598 H CA 1.370 57.407 56.048 -0.019 0.000 1.334 598 H CB 0.437 30.180 29.762 -0.032 0.000 1.404 598 H HN 0.167 nan 8.280 nan 0.000 0.544 599 V N -2.398 117.585 119.914 0.116 0.000 3.612 599 V HA 0.244 4.356 4.120 -0.013 0.000 0.268 599 V C 0.439 176.615 176.094 0.137 0.000 1.365 599 V CA -0.175 62.181 62.300 0.094 0.000 1.044 599 V CB -0.016 31.833 31.823 0.044 0.000 0.820 599 V HN 0.028 nan 8.190 nan 0.000 0.444 600 L N 2.327 123.611 121.223 0.101 0.000 2.349 600 L HA 0.386 4.718 4.340 -0.013 0.000 0.275 600 L C 0.621 177.564 176.870 0.122 0.000 1.115 600 L CA 0.019 54.924 54.840 0.108 0.000 0.820 600 L CB 1.002 43.087 42.059 0.044 0.000 1.135 600 L HN 0.348 nan 8.230 nan 0.000 0.445 601 E N 2.629 122.882 120.200 0.088 0.000 2.529 601 E HA -0.069 4.273 4.350 -0.013 0.000 0.259 601 E C -0.660 175.858 176.600 -0.136 0.000 0.966 601 E CA -0.600 55.673 56.400 -0.211 0.000 0.937 601 E CB 0.542 29.929 29.700 -0.522 0.000 0.923 601 E HN 0.389 nan 8.360 nan 0.000 0.468 602 D N 2.654 122.975 120.400 -0.132 0.000 2.472 602 D HA 0.301 4.934 4.640 -0.013 0.000 0.237 602 D C 0.314 176.564 176.300 -0.085 0.000 1.141 602 D CA 1.092 55.045 54.000 -0.078 0.000 0.875 602 D CB 1.273 42.038 40.800 -0.058 0.000 1.192 602 D HN 0.658 nan 8.370 nan 0.000 0.450 603 G N 0.785 109.553 108.800 -0.053 0.000 2.327 603 G HA2 0.016 3.968 3.960 -0.013 0.000 0.291 603 G HA3 0.016 3.968 3.960 -0.013 0.000 0.291 603 G C 0.413 175.297 174.900 -0.028 0.000 1.290 603 G CA -0.360 44.712 45.100 -0.046 0.000 0.857 603 G HN 0.340 nan 8.290 nan 0.000 0.520 604 K N 0.140 120.527 120.400 -0.022 0.000 2.026 604 K HA 0.037 4.349 4.320 -0.013 0.000 0.208 604 K C 2.382 178.980 176.600 -0.004 0.000 1.048 604 K CA 2.190 58.470 56.287 -0.012 0.000 0.929 604 K CB -0.233 32.261 32.500 -0.010 0.000 0.713 604 K HN 0.402 nan 8.250 nan 0.000 0.439 605 K N 0.298 120.695 120.400 -0.004 0.000 2.063 605 K HA -0.174 4.138 4.320 -0.013 0.000 0.208 605 K C 2.166 178.776 176.600 0.016 0.000 1.048 605 K CA 1.538 57.828 56.287 0.006 0.000 0.928 605 K CB -0.119 32.384 32.500 0.005 0.000 0.713 605 K HN 0.104 nan 8.250 nan 0.000 0.442 606 K N 0.907 121.312 120.400 0.007 0.000 2.097 606 K HA -0.131 4.182 4.320 -0.013 0.000 0.205 606 K C 1.646 178.258 176.600 0.020 0.000 1.050 606 K CA 1.259 57.555 56.287 0.015 0.000 0.938 606 K CB 0.042 32.540 32.500 -0.004 0.000 0.718 606 K HN 0.064 nan 8.250 nan 0.000 0.442 607 N N 1.230 119.935 118.700 0.008 0.000 2.069 607 N HA -0.178 4.555 4.740 -0.013 0.000 0.191 607 N C 1.834 177.358 175.510 0.023 0.000 1.031 607 N CA 1.162 54.217 53.050 0.009 0.000 0.852 607 N CB -0.399 38.088 38.487 0.000 0.000 1.018 607 N HN 0.108 nan 8.380 nan 0.000 0.423 608 R N 0.709 121.223 120.500 0.023 0.000 2.096 608 R HA -0.063 4.270 4.340 -0.013 0.000 0.240 608 R C 2.123 178.451 176.300 0.047 0.000 1.139 608 R CA 0.845 56.962 56.100 0.027 0.000 0.952 608 R CB -0.945 29.367 30.300 0.020 0.000 0.854 608 R HN 0.237 nan 8.270 nan 0.000 0.436 609 L N -0.593 120.672 121.223 0.070 0.000 2.056 609 L HA -0.096 4.236 4.340 -0.013 0.000 0.207 609 L C 1.770 178.776 176.870 0.228 0.000 1.078 609 L CA 1.765 56.684 54.840 0.132 0.000 0.749 609 L CB -0.316 41.838 42.059 0.159 0.000 0.901 609 L HN 0.191 nan 8.230 nan 0.000 0.433 610 M N -0.697 119.001 119.600 0.162 0.000 2.229 610 M HA -0.098 4.374 4.480 -0.013 0.000 0.264 610 M C 2.576 178.965 176.300 0.148 0.000 1.063 610 M CA 1.667 57.061 55.300 0.156 0.000 1.114 610 M CB -1.664 30.957 32.600 0.036 0.000 1.387 610 M HN 0.610 nan 8.290 nan 0.000 0.420 611 S N 0.062 115.817 115.700 0.092 0.000 2.423 611 S HA -0.107 4.356 4.470 -0.013 0.000 0.231 611 S C 1.846 176.481 174.600 0.059 0.000 1.014 611 S CA 0.901 59.138 58.200 0.063 0.000 0.965 611 S CB -0.197 63.025 63.200 0.036 0.000 0.785 611 S HN 0.484 nan 8.310 nan 0.000 0.495 612 K N -0.306 120.118 120.400 0.040 0.000 2.365 612 K HA 0.093 4.405 4.320 -0.013 0.000 0.199 612 K C -0.054 176.483 176.600 -0.105 0.000 1.045 612 K CA 0.654 56.915 56.287 -0.044 0.000 0.962 612 K CB -0.185 32.244 32.500 -0.119 0.000 0.759 612 K HN 0.426 nan 8.250 nan 0.000 0.469 613 F N 1.677 121.598 119.950 -0.047 0.000 2.949 613 F HA 0.184 4.704 4.527 -0.011 0.000 0.291 613 F C 0.438 176.104 175.800 -0.223 0.000 1.214 613 F CA -0.008 57.821 58.000 -0.286 0.000 1.381 613 F CB 0.012 38.838 39.000 -0.289 0.000 1.066 613 F HN -0.229 nan 8.300 nan 0.000 0.520 614 K N 0.000 120.444 120.400 0.073 0.000 2.780 614 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 614 K CA 0.000 56.332 56.287 0.075 0.000 0.838 614 K CB 0.000 32.539 32.500 0.066 0.000 1.064 614 K HN 0.000 nan 8.250 nan 0.000 0.543