REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1z0v_1_E DATA FIRST_RESID 417 DATA SEQUENCE KLFITEGYEV GRVNGLAVIG ESAGIVLPII AEVTPSMXXX EGRVIATGRL DATA SEQUENCE QEIAREAVMN VSAIIKKYTG RDISNMDVHI QFVGTYEGVE GDSASISIAT DATA SEQUENCE AVISAIEGIP VDQSVAMTGS LSVKGEVLPV GGVTQKIEAA IQAGLKKVII DATA SEQUENCE PKDNIDDVLL DAEHEGKIEV IPVSRINEVL EHVLEDGKKK NRLMSKFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 417 K HA 0.000 nan 4.320 nan 0.000 0.191 417 K C 0.000 176.574 176.600 -0.043 0.000 0.988 417 K CA 0.000 56.089 56.287 -0.330 0.000 0.838 417 K CB 0.000 31.887 32.500 -1.022 0.000 1.064 418 L N 2.123 123.442 121.223 0.161 0.000 2.642 418 L HA 0.067 4.408 4.340 0.002 0.000 0.236 418 L C -0.015 177.038 176.870 0.304 0.000 1.169 418 L CA 0.948 55.916 54.840 0.214 0.000 0.851 418 L CB -0.465 41.733 42.059 0.232 0.000 0.968 418 L HN 0.537 nan 8.230 nan 0.000 0.453 419 F N -0.922 119.058 119.950 0.051 0.000 2.347 419 F HA 0.509 5.037 4.527 0.001 0.000 0.366 419 F C 0.255 176.068 175.800 0.022 0.000 1.107 419 F CA -1.690 56.336 58.000 0.043 0.000 1.058 419 F CB -0.166 38.864 39.000 0.051 0.000 1.236 419 F HN -0.227 nan 8.300 nan 0.000 0.456 420 I N 2.664 123.307 120.570 0.121 0.000 2.828 420 I HA -0.027 4.144 4.170 0.002 0.000 0.292 420 I C 1.151 177.317 176.117 0.081 0.000 1.206 420 I CA 0.469 61.802 61.300 0.056 0.000 1.420 420 I CB 0.560 38.582 38.000 0.037 0.000 1.368 420 I HN 0.923 nan 8.210 nan 0.000 0.556 421 T N 1.488 116.057 114.554 0.026 0.000 3.040 421 T HA 0.243 4.594 4.350 0.002 0.000 0.266 421 T C 0.362 175.055 174.700 -0.012 0.000 1.005 421 T CA -0.128 61.988 62.100 0.027 0.000 0.906 421 T CB 0.439 69.317 68.868 0.017 0.000 1.082 421 T HN 0.680 nan 8.240 nan 0.000 0.531 422 E N -0.571 119.617 120.200 -0.021 0.000 2.390 422 E HA 0.552 4.903 4.350 0.002 0.000 0.280 422 E C -0.341 176.250 176.600 -0.016 0.000 0.992 422 E CA 0.125 56.506 56.400 -0.030 0.000 0.790 422 E CB 1.841 31.531 29.700 -0.016 0.000 1.248 422 E HN 0.501 nan 8.360 nan 0.000 0.447 423 G N 0.930 109.721 108.800 -0.015 0.000 2.270 423 G HA2 0.066 4.027 3.960 0.002 0.000 0.268 423 G HA3 0.066 4.027 3.960 0.002 0.000 0.268 423 G C -1.983 172.949 174.900 0.054 0.000 1.312 423 G CA -0.742 44.394 45.100 0.060 0.000 1.050 423 G HN 0.351 nan 8.290 nan 0.000 0.474 424 Y N 0.605 120.909 120.300 0.008 0.000 2.521 424 Y HA 0.585 5.136 4.550 0.001 0.000 0.332 424 Y C -0.563 175.342 175.900 0.008 0.000 1.121 424 Y CA -0.603 57.501 58.100 0.008 0.000 1.037 424 Y CB 2.551 41.014 38.460 0.005 0.000 1.330 424 Y HN 0.698 nan 8.280 nan 0.000 0.452 425 E N 1.785 122.075 120.200 0.150 0.000 2.400 425 E HA 0.305 4.656 4.350 0.002 0.000 0.285 425 E C -1.769 174.872 176.600 0.069 0.000 1.005 425 E CA -0.892 55.559 56.400 0.085 0.000 0.816 425 E CB 2.588 32.320 29.700 0.053 0.000 1.220 425 E HN 0.271 nan 8.360 nan 0.000 0.426 426 V N 1.280 121.226 119.914 0.054 0.000 2.530 426 V HA 0.360 4.481 4.120 0.002 0.000 0.282 426 V C 1.453 177.564 176.094 0.028 0.000 1.048 426 V CA 1.446 63.770 62.300 0.040 0.000 0.997 426 V CB 0.640 32.483 31.823 0.034 0.000 0.987 426 V HN 1.059 nan 8.190 nan 0.000 0.477 427 G N 4.488 113.301 108.800 0.022 0.000 2.189 427 G HA2 -0.318 3.643 3.960 0.002 0.000 0.267 427 G HA3 -0.318 3.643 3.960 0.002 0.000 0.267 427 G C 0.382 175.284 174.900 0.003 0.000 0.975 427 G CA 0.699 45.805 45.100 0.010 0.000 0.644 427 G HN 0.745 nan 8.290 nan 0.000 0.537 428 R N -0.246 120.261 120.500 0.011 0.000 2.338 428 R HA 0.670 5.011 4.340 0.002 0.000 0.317 428 R C -0.656 175.648 176.300 0.007 0.000 0.968 428 R CA -0.426 55.681 56.100 0.011 0.000 0.849 428 R CB 1.569 31.882 30.300 0.022 0.000 1.128 428 R HN 0.182 nan 8.270 nan 0.000 0.448 429 V N 3.681 123.598 119.914 0.005 0.000 2.971 429 V HA 0.352 4.473 4.120 0.002 0.000 0.309 429 V C -0.997 175.107 176.094 0.016 0.000 1.130 429 V CA -1.183 61.118 62.300 0.002 0.000 0.964 429 V CB 2.540 34.361 31.823 -0.004 0.000 1.029 429 V HN 0.793 nan 8.190 nan 0.000 0.427 430 N N 2.692 121.399 118.700 0.011 0.000 2.462 430 N HA 0.407 5.148 4.740 0.002 0.000 0.242 430 N C 0.197 175.713 175.510 0.009 0.000 1.010 430 N CA 0.051 53.112 53.050 0.018 0.000 0.939 430 N CB 1.980 40.479 38.487 0.019 0.000 1.127 430 N HN 0.948 nan 8.380 nan 0.000 0.509 431 G N 1.212 110.028 108.800 0.026 0.000 2.537 431 G HA2 0.595 4.556 3.960 0.002 0.000 0.273 431 G HA3 0.595 4.556 3.960 0.002 0.000 0.273 431 G C -0.125 174.771 174.900 -0.008 0.000 1.189 431 G CA -0.344 44.774 45.100 0.030 0.000 0.881 431 G HN 0.414 nan 8.290 nan 0.000 0.535 432 L N -0.156 121.058 121.223 -0.015 0.000 2.301 432 L HA 0.870 5.211 4.340 0.002 0.000 0.264 432 L C 0.288 177.135 176.870 -0.037 0.000 1.016 432 L CA -0.927 53.886 54.840 -0.046 0.000 0.821 432 L CB 2.272 44.303 42.059 -0.048 0.000 1.346 432 L HN 0.729 nan 8.230 nan 0.000 0.429 433 A N 0.068 122.845 122.820 -0.071 0.000 2.606 433 A HA 0.764 5.085 4.320 0.002 0.000 0.293 433 A C -1.304 176.227 177.584 -0.087 0.000 1.082 433 A CA -0.560 51.434 52.037 -0.070 0.000 0.685 433 A CB 1.945 20.889 19.000 -0.092 0.000 1.284 433 A HN 0.511 nan 8.150 nan 0.000 0.408 434 V N 1.053 120.925 119.914 -0.070 0.000 2.250 434 V HA 0.525 4.646 4.120 0.002 0.000 0.268 434 V C 0.364 176.417 176.094 -0.068 0.000 1.043 434 V CA -0.434 61.822 62.300 -0.072 0.000 0.814 434 V CB -0.288 31.502 31.823 -0.054 0.000 1.072 434 V HN 1.178 nan 8.190 nan 0.000 0.451 435 I N 4.367 124.884 120.570 -0.090 0.000 3.173 435 I HA 0.315 4.486 4.170 0.002 0.000 0.323 435 I C 1.377 177.463 176.117 -0.052 0.000 1.194 435 I CA 1.669 62.926 61.300 -0.071 0.000 1.464 435 I CB 0.161 38.100 38.000 -0.102 0.000 1.295 435 I HN 1.181 nan 8.210 nan 0.000 0.556 436 G N 4.682 113.462 108.800 -0.034 0.000 2.568 436 G HA2 -0.407 3.554 3.960 0.002 0.000 0.334 436 G HA3 -0.407 3.554 3.960 0.002 0.000 0.334 436 G C 0.457 175.339 174.900 -0.030 0.000 1.348 436 G CA 0.885 45.969 45.100 -0.027 0.000 0.949 436 G HN 0.964 nan 8.290 nan 0.000 0.532 437 E N -1.299 118.885 120.200 -0.027 0.000 1.998 437 E HA 0.019 4.370 4.350 0.002 0.000 0.195 437 E C 2.836 179.416 176.600 -0.032 0.000 0.994 437 E CA 1.617 58.001 56.400 -0.026 0.000 0.835 437 E CB -0.069 29.618 29.700 -0.022 0.000 0.786 437 E HN 0.353 nan 8.360 nan 0.000 0.467 438 S N -0.546 115.133 115.700 -0.035 0.000 2.564 438 S HA 0.302 4.773 4.470 0.002 0.000 0.231 438 S C 0.031 174.601 174.600 -0.051 0.000 1.067 438 S CA 0.177 58.352 58.200 -0.042 0.000 0.908 438 S CB 0.801 63.977 63.200 -0.040 0.000 0.809 438 S HN 0.467 nan 8.310 nan 0.000 0.491 439 A N 2.072 124.861 122.820 -0.052 0.000 2.517 439 A HA 0.256 4.577 4.320 0.002 0.000 0.286 439 A C 0.722 178.255 177.584 -0.085 0.000 0.908 439 A CA 0.899 52.897 52.037 -0.066 0.000 1.089 439 A CB -0.656 18.306 19.000 -0.063 0.000 0.754 439 A HN 0.430 nan 8.150 nan 0.000 0.410 440 G N 1.653 110.397 108.800 -0.094 0.000 2.367 440 G HA2 0.599 4.560 3.960 0.002 0.000 0.314 440 G HA3 0.599 4.560 3.960 0.002 0.000 0.314 440 G C -0.034 174.761 174.900 -0.176 0.000 1.130 440 G CA -0.194 44.837 45.100 -0.114 0.000 0.864 440 G HN 1.505 nan 8.290 nan 0.000 0.486 441 I N -1.106 119.327 120.570 -0.228 0.000 3.002 441 I HA 0.722 4.894 4.170 0.002 0.000 0.310 441 I C -0.724 175.218 176.117 -0.291 0.000 1.087 441 I CA -1.390 59.699 61.300 -0.352 0.000 1.017 441 I CB 2.423 40.051 38.000 -0.619 0.000 1.226 441 I HN 0.198 nan 8.210 nan 0.000 0.443 442 V N 4.327 124.020 119.914 -0.369 0.000 2.385 442 V HA 0.313 4.434 4.120 0.002 0.000 0.269 442 V C -0.216 175.696 176.094 -0.304 0.000 1.043 442 V CA -0.337 61.776 62.300 -0.311 0.000 0.906 442 V CB 0.930 32.534 31.823 -0.366 0.000 0.995 442 V HN 0.578 nan 8.190 nan 0.000 0.467 443 L N 8.968 130.129 121.223 -0.104 0.000 2.366 443 L HA 0.660 5.001 4.340 0.002 0.000 0.266 443 L C -2.622 174.334 176.870 0.145 0.000 1.010 443 L CA -1.496 53.399 54.840 0.091 0.000 0.879 443 L CB 1.653 43.802 42.059 0.150 0.000 1.228 443 L HN 0.371 nan 8.230 nan 0.000 0.439 444 P HA 0.333 nan 4.420 nan 0.000 0.282 444 P C -1.002 176.366 177.300 0.114 0.000 1.249 444 P CA -0.266 62.901 63.100 0.113 0.000 0.806 444 P CB 0.982 32.752 31.700 0.117 0.000 0.984 445 I N 2.895 123.488 120.570 0.037 0.000 2.460 445 I HA 0.412 4.583 4.170 0.002 0.000 0.298 445 I C 0.234 176.307 176.117 -0.074 0.000 0.989 445 I CA -0.791 60.460 61.300 -0.082 0.000 1.173 445 I CB 0.950 38.872 38.000 -0.129 0.000 1.338 445 I HN 0.238 nan 8.210 nan 0.000 0.456 446 I N 4.215 124.719 120.570 -0.110 0.000 2.410 446 I HA 0.507 4.678 4.170 0.002 0.000 0.286 446 I C 0.263 176.341 176.117 -0.066 0.000 1.009 446 I CA -0.107 61.160 61.300 -0.055 0.000 1.111 446 I CB 1.748 39.735 38.000 -0.022 0.000 1.262 446 I HN 0.714 nan 8.210 nan 0.000 0.443 447 A N 5.030 127.826 122.820 -0.041 0.000 2.306 447 A HA 0.854 5.175 4.320 0.002 0.000 0.314 447 A C -0.496 177.096 177.584 0.014 0.000 1.164 447 A CA -0.293 51.732 52.037 -0.020 0.000 0.822 447 A CB 1.039 20.025 19.000 -0.022 0.000 1.130 447 A HN 0.622 nan 8.150 nan 0.000 0.496 448 E N 0.362 120.588 120.200 0.045 0.000 2.321 448 E HA 0.526 4.877 4.350 0.002 0.000 0.278 448 E C -1.522 175.133 176.600 0.092 0.000 0.902 448 E CA -0.486 55.953 56.400 0.064 0.000 0.758 448 E CB 1.975 31.713 29.700 0.064 0.000 1.213 448 E HN 1.196 nan 8.360 nan 0.000 0.426 449 V N 0.742 120.697 119.914 0.067 0.000 2.686 449 V HA 0.886 5.007 4.120 0.002 0.000 0.306 449 V C -0.703 175.426 176.094 0.059 0.000 1.065 449 V CA -0.414 61.923 62.300 0.062 0.000 0.894 449 V CB 1.823 33.669 31.823 0.038 0.000 1.004 449 V HN 0.620 nan 8.190 nan 0.000 0.424 450 T N 5.985 120.578 114.554 0.065 0.000 2.881 450 T HA 0.704 5.055 4.350 0.002 0.000 0.290 450 T C -3.102 171.624 174.700 0.042 0.000 1.000 450 T CA -1.376 60.761 62.100 0.062 0.000 0.978 450 T CB 2.486 71.415 68.868 0.101 0.000 0.997 450 T HN 0.770 nan 8.240 nan 0.000 0.443 451 P HA 0.272 nan 4.420 nan 0.000 0.291 451 P C -0.330 176.983 177.300 0.022 0.000 1.340 451 P CA -0.620 62.494 63.100 0.023 0.000 0.799 451 P CB 0.243 31.955 31.700 0.019 0.000 0.917 452 S N 4.403 120.114 115.700 0.019 0.000 2.575 452 S HA 0.281 4.752 4.470 0.002 0.000 0.295 452 S C 0.329 174.939 174.600 0.017 0.000 1.267 452 S CA -0.279 57.932 58.200 0.019 0.000 1.074 452 S CB -0.386 62.821 63.200 0.012 0.000 0.829 452 S HN 0.584 nan 8.310 nan 0.000 0.497 458 G N 0.713 109.512 108.800 -0.001 0.000 2.690 458 G HA2 0.688 4.649 3.960 0.002 0.000 0.291 458 G HA3 0.688 4.649 3.960 0.002 0.000 0.291 458 G C -1.495 173.398 174.900 -0.012 0.000 1.403 458 G CA -0.531 44.567 45.100 -0.003 0.000 0.864 458 G HN 0.229 nan 8.290 nan 0.000 0.480 459 R N -0.054 120.432 120.500 -0.023 0.000 2.629 459 R HA 0.528 4.869 4.340 0.002 0.000 0.266 459 R C -1.657 174.598 176.300 -0.075 0.000 1.051 459 R CA -0.612 55.465 56.100 -0.038 0.000 0.895 459 R CB 0.968 31.251 30.300 -0.029 0.000 1.246 459 R HN 0.428 nan 8.270 nan 0.000 0.459 460 V N 3.165 123.039 119.914 -0.066 0.000 2.686 460 V HA 0.319 4.440 4.120 0.002 0.000 0.295 460 V C 0.631 176.642 176.094 -0.138 0.000 1.055 460 V CA -0.177 62.066 62.300 -0.095 0.000 1.050 460 V CB 0.924 32.714 31.823 -0.054 0.000 0.984 460 V HN 0.547 nan 8.190 nan 0.000 0.482 461 I N 4.309 124.731 120.570 -0.247 0.000 2.466 461 I HA 0.706 4.877 4.170 0.002 0.000 0.279 461 I C 0.098 176.120 176.117 -0.160 0.000 1.033 461 I CA -0.115 61.015 61.300 -0.282 0.000 1.123 461 I CB 1.216 38.879 38.000 -0.563 0.000 1.237 461 I HN 0.745 nan 8.210 nan 0.000 0.460 462 A N 4.577 127.376 122.820 -0.034 0.000 2.525 462 A HA 1.024 5.345 4.320 0.002 0.000 0.291 462 A C -0.674 176.962 177.584 0.087 0.000 1.268 462 A CA -0.561 51.505 52.037 0.048 0.000 0.712 462 A CB 2.059 21.097 19.000 0.064 0.000 1.320 462 A HN 0.553 nan 8.150 nan 0.000 0.456 463 T N -2.233 112.405 114.554 0.140 0.000 3.012 463 T HA 0.721 5.072 4.350 0.002 0.000 0.330 463 T C 0.203 174.960 174.700 0.096 0.000 1.321 463 T CA 0.211 62.374 62.100 0.105 0.000 1.067 463 T CB 0.831 69.755 68.868 0.094 0.000 1.235 463 T HN 2.727 nan 8.240 nan 0.000 0.479 464 G N 1.835 110.660 108.800 0.043 0.000 2.568 464 G HA2 -0.211 3.750 3.960 0.002 0.000 0.222 464 G HA3 -0.211 3.750 3.960 0.002 0.000 0.222 464 G C 0.466 175.352 174.900 -0.023 0.000 1.321 464 G CA 0.052 45.153 45.100 0.001 0.000 0.893 464 G HN 0.863 nan 8.290 nan 0.000 0.569 465 R N -0.493 119.966 120.500 -0.069 0.000 2.148 465 R HA 0.070 4.411 4.340 0.002 0.000 0.227 465 R C 1.834 178.076 176.300 -0.095 0.000 1.103 465 R CA 1.437 57.492 56.100 -0.075 0.000 0.983 465 R CB -0.306 29.943 30.300 -0.086 0.000 0.874 465 R HN 0.426 nan 8.270 nan 0.000 0.451 466 L N 1.233 122.355 121.223 -0.168 0.000 2.872 466 L HA 0.112 4.453 4.340 0.002 0.000 0.245 466 L C 1.887 178.817 176.870 0.099 0.000 1.211 466 L CA -0.220 54.523 54.840 -0.163 0.000 1.013 466 L CB 0.182 41.884 42.059 -0.595 0.000 1.326 466 L HN 0.179 nan 8.230 nan 0.000 0.525 467 Q N 0.154 120.018 119.800 0.105 0.000 2.119 467 Q HA -0.182 4.159 4.340 0.002 0.000 0.201 467 Q C 1.149 177.210 176.000 0.101 0.000 0.972 467 Q CA 1.223 57.113 55.803 0.144 0.000 0.847 467 Q CB -0.081 28.712 28.738 0.091 0.000 0.903 467 Q HN 0.559 nan 8.270 nan 0.000 0.433 468 E N 0.930 121.169 120.200 0.064 0.000 2.038 468 E HA -0.176 4.175 4.350 0.002 0.000 0.195 468 E C 2.192 178.827 176.600 0.058 0.000 1.000 468 E CA 1.229 57.657 56.400 0.046 0.000 0.803 468 E CB -0.107 29.609 29.700 0.027 0.000 0.750 468 E HN 0.355 nan 8.360 nan 0.000 0.448 469 I N 1.448 122.062 120.570 0.073 0.000 2.091 469 I HA -0.333 3.838 4.170 0.002 0.000 0.240 469 I C 2.602 178.788 176.117 0.115 0.000 1.046 469 I CA 1.675 63.031 61.300 0.093 0.000 1.306 469 I CB -1.603 36.463 38.000 0.110 0.000 1.018 469 I HN 0.052 nan 8.210 nan 0.000 0.404 470 A N 0.343 123.265 122.820 0.170 0.000 1.877 470 A HA -0.217 4.104 4.320 0.002 0.000 0.216 470 A C 2.506 180.120 177.584 0.049 0.000 1.186 470 A CA 1.627 53.732 52.037 0.113 0.000 0.620 470 A CB -0.585 18.484 19.000 0.114 0.000 0.822 470 A HN 0.351 nan 8.150 nan 0.000 0.443 471 R N -0.848 119.680 120.500 0.048 0.000 2.075 471 R HA -0.168 4.173 4.340 0.002 0.000 0.230 471 R C 2.356 178.670 176.300 0.025 0.000 1.140 471 R CA 1.609 57.722 56.100 0.023 0.000 0.928 471 R CB -0.494 29.818 30.300 0.020 0.000 0.834 471 R HN 0.766 nan 8.270 nan 0.000 0.429 472 E N 0.217 120.437 120.200 0.032 0.000 2.113 472 E HA -0.308 4.043 4.350 0.002 0.000 0.210 472 E C 1.807 178.427 176.600 0.034 0.000 1.040 472 E CA 1.913 58.332 56.400 0.032 0.000 0.847 472 E CB -0.132 29.589 29.700 0.035 0.000 0.755 472 E HN 0.439 nan 8.360 nan 0.000 0.459 473 A N 0.068 122.913 122.820 0.042 0.000 1.969 473 A HA -0.087 4.234 4.320 0.002 0.000 0.218 473 A C 2.341 179.944 177.584 0.032 0.000 1.169 473 A CA 1.248 53.310 52.037 0.041 0.000 0.635 473 A CB -0.261 18.768 19.000 0.048 0.000 0.810 473 A HN 0.241 nan 8.150 nan 0.000 0.445 474 V N -0.425 119.503 119.914 0.022 0.000 2.453 474 V HA -0.265 3.856 4.120 0.002 0.000 0.247 474 V C 2.516 178.622 176.094 0.020 0.000 1.048 474 V CA 2.100 64.409 62.300 0.016 0.000 1.049 474 V CB -0.657 31.165 31.823 -0.002 0.000 0.672 474 V HN 0.737 nan 8.190 nan 0.000 0.457 475 M N 0.864 120.476 119.600 0.020 0.000 2.073 475 M HA -0.243 4.238 4.480 0.002 0.000 0.258 475 M C 1.894 178.209 176.300 0.024 0.000 1.070 475 M CA 2.408 57.719 55.300 0.018 0.000 1.103 475 M CB -0.399 32.212 32.600 0.017 0.000 1.321 475 M HN 0.319 nan 8.290 nan 0.000 0.405 476 N N -0.465 118.254 118.700 0.032 0.000 2.207 476 N HA -0.100 4.641 4.740 0.002 0.000 0.182 476 N C 1.654 177.197 175.510 0.053 0.000 1.020 476 N CA 1.332 54.406 53.050 0.040 0.000 0.858 476 N CB -0.603 37.910 38.487 0.043 0.000 0.991 476 N HN 0.260 nan 8.380 nan 0.000 0.427 477 V N 0.510 120.458 119.914 0.056 0.000 2.252 477 V HA -0.303 3.818 4.120 0.002 0.000 0.249 477 V C 2.051 178.191 176.094 0.077 0.000 1.056 477 V CA 1.945 64.291 62.300 0.076 0.000 1.022 477 V CB -0.747 31.115 31.823 0.064 0.000 0.641 477 V HN 0.297 nan 8.190 nan 0.000 0.445 478 S N -0.164 115.566 115.700 0.050 0.000 2.378 478 S HA -0.356 4.115 4.470 0.002 0.000 0.229 478 S C 2.138 176.752 174.600 0.023 0.000 1.052 478 S CA 1.961 60.182 58.200 0.035 0.000 1.084 478 S CB -0.860 62.353 63.200 0.020 0.000 0.950 478 S HN 0.856 nan 8.310 nan 0.000 0.440 479 A N 0.896 123.727 122.820 0.019 0.000 1.915 479 A HA -0.204 4.117 4.320 0.002 0.000 0.220 479 A C 2.103 179.685 177.584 -0.003 0.000 1.198 479 A CA 2.007 54.045 52.037 0.001 0.000 0.647 479 A CB -0.831 18.174 19.000 0.009 0.000 0.825 479 A HN 0.526 nan 8.150 nan 0.000 0.456 480 I N -0.976 119.623 120.570 0.049 0.000 2.193 480 I HA -0.190 3.981 4.170 0.002 0.000 0.240 480 I C 2.223 178.384 176.117 0.073 0.000 1.084 480 I CA 1.166 62.525 61.300 0.098 0.000 1.365 480 I CB -0.333 37.789 38.000 0.204 0.000 1.064 480 I HN 0.255 nan 8.210 nan 0.000 0.410 481 I N 0.697 121.323 120.570 0.094 0.000 2.163 481 I HA -0.292 3.879 4.170 0.002 0.000 0.243 481 I C 2.324 178.448 176.117 0.012 0.000 1.085 481 I CA 1.520 62.869 61.300 0.082 0.000 1.347 481 I CB -0.562 37.495 38.000 0.094 0.000 1.044 481 I HN 0.014 nan 8.210 nan 0.000 0.408 482 K N 0.555 120.950 120.400 -0.008 0.000 2.173 482 K HA -0.239 4.082 4.320 0.002 0.000 0.207 482 K C 1.898 178.441 176.600 -0.096 0.000 1.046 482 K CA 1.486 57.749 56.287 -0.040 0.000 0.929 482 K CB -0.245 32.231 32.500 -0.039 0.000 0.720 482 K HN 0.299 nan 8.250 nan 0.000 0.453 483 K N -0.889 119.414 120.400 -0.161 0.000 2.074 483 K HA -0.015 4.306 4.320 0.002 0.000 0.214 483 K C 1.462 177.865 176.600 -0.327 0.000 1.029 483 K CA 0.921 57.002 56.287 -0.343 0.000 0.966 483 K CB -0.229 31.911 32.500 -0.601 0.000 0.945 483 K HN 0.016 nan 8.250 nan 0.000 0.453 484 Y N 0.464 120.579 120.300 -0.309 0.000 2.680 484 Y HA -0.044 4.507 4.550 0.001 0.000 0.303 484 Y C 1.740 177.510 175.900 -0.218 0.000 1.166 484 Y CA 0.539 58.422 58.100 -0.362 0.000 1.344 484 Y CB 0.185 38.177 38.460 -0.780 0.000 1.002 484 Y HN 0.248 nan 8.280 nan 0.000 0.537 485 T N -2.465 112.078 114.554 -0.018 0.000 2.964 485 T HA 0.264 4.615 4.350 0.002 0.000 0.250 485 T C 1.878 176.585 174.700 0.012 0.000 0.982 485 T CA 0.698 62.820 62.100 0.038 0.000 0.959 485 T CB 0.217 69.144 68.868 0.098 0.000 1.141 485 T HN 0.424 nan 8.240 nan 0.000 0.494 486 G N 2.319 111.108 108.800 -0.019 0.000 2.304 486 G HA2 -0.282 3.679 3.960 0.002 0.000 0.252 486 G HA3 -0.282 3.679 3.960 0.002 0.000 0.252 486 G C 0.392 175.286 174.900 -0.009 0.000 1.014 486 G CA 0.386 45.471 45.100 -0.024 0.000 0.619 486 G HN 0.634 nan 8.290 nan 0.000 0.525 487 R N 1.557 122.061 120.500 0.008 0.000 2.543 487 R HA 0.415 4.756 4.340 0.002 0.000 0.277 487 R C -0.924 175.382 176.300 0.010 0.000 1.074 487 R CA 0.612 56.720 56.100 0.012 0.000 1.076 487 R CB 0.406 30.721 30.300 0.024 0.000 0.993 487 R HN 0.323 nan 8.270 nan 0.000 0.459 488 D N 3.754 124.158 120.400 0.006 0.000 2.391 488 D HA 0.197 4.838 4.640 0.002 0.000 0.245 488 D C 0.106 176.411 176.300 0.008 0.000 1.069 488 D CA -0.807 53.196 54.000 0.004 0.000 0.831 488 D CB 0.982 41.779 40.800 -0.004 0.000 1.204 488 D HN 0.568 nan 8.370 nan 0.000 0.503 489 I N 1.701 122.277 120.570 0.010 0.000 3.712 489 I HA 0.270 4.441 4.170 0.002 0.000 0.342 489 I C 0.910 177.030 176.117 0.005 0.000 1.487 489 I CA -0.395 60.911 61.300 0.011 0.000 1.179 489 I CB 0.199 38.209 38.000 0.017 0.000 1.403 489 I HN 0.299 nan 8.210 nan 0.000 0.444 490 S N -0.822 114.879 115.700 0.002 0.000 2.524 490 S HA 0.057 4.528 4.470 0.002 0.000 0.216 490 S C 1.388 175.990 174.600 0.002 0.000 0.987 490 S CA 0.079 58.279 58.200 0.000 0.000 0.909 490 S CB -0.446 62.754 63.200 -0.002 0.000 0.781 490 S HN 0.659 nan 8.310 nan 0.000 0.521 491 N N 0.422 119.125 118.700 0.005 0.000 2.370 491 N HA 0.218 4.959 4.740 0.002 0.000 0.198 491 N C -0.889 174.627 175.510 0.011 0.000 1.156 491 N CA 0.216 53.270 53.050 0.007 0.000 0.839 491 N CB 0.072 38.563 38.487 0.008 0.000 0.989 491 N HN 0.426 nan 8.380 nan 0.000 0.468 492 M N 0.436 120.042 119.600 0.010 0.000 2.327 492 M HA 0.257 4.738 4.480 0.002 0.000 0.298 492 M C -0.962 175.342 176.300 0.007 0.000 1.065 492 M CA -0.667 54.642 55.300 0.015 0.000 0.916 492 M CB 2.227 34.840 32.600 0.020 0.000 1.630 492 M HN -0.177 nan 8.290 nan 0.000 0.442 493 D N 1.807 122.216 120.400 0.015 0.000 2.345 493 D HA 0.341 4.982 4.640 0.002 0.000 0.247 493 D C -0.718 175.575 176.300 -0.013 0.000 1.108 493 D CA 0.141 54.137 54.000 -0.006 0.000 0.894 493 D CB 1.540 42.351 40.800 0.018 0.000 1.203 493 D HN 0.291 nan 8.370 nan 0.000 0.430 494 V N 3.527 123.370 119.914 -0.119 0.000 2.380 494 V HA 0.062 4.183 4.120 0.002 0.000 0.286 494 V C -0.184 175.737 176.094 -0.289 0.000 1.015 494 V CA -0.739 61.488 62.300 -0.120 0.000 0.834 494 V CB 1.258 33.041 31.823 -0.067 0.000 1.009 494 V HN 0.464 nan 8.190 nan 0.000 0.428 495 H N 6.009 125.067 119.070 -0.020 0.000 2.761 495 H HA 0.437 4.993 4.556 0.001 0.000 0.284 495 H C -0.552 174.741 175.328 -0.058 0.000 1.105 495 H CA -0.231 55.800 56.048 -0.029 0.000 1.352 495 H CB 1.279 31.029 29.762 -0.020 0.000 1.423 495 H HN 0.396 nan 8.280 nan 0.000 0.464 496 I N 3.552 124.108 120.570 -0.024 0.000 2.437 496 I HA 0.198 4.369 4.170 0.002 0.000 0.279 496 I C 0.425 176.437 176.117 -0.175 0.000 1.028 496 I CA -0.465 60.757 61.300 -0.131 0.000 1.142 496 I CB 1.301 39.185 38.000 -0.193 0.000 1.266 496 I HN 0.383 nan 8.210 nan 0.000 0.461 497 Q N 4.096 123.806 119.800 -0.149 0.000 2.259 497 Q HA 0.564 4.905 4.340 0.002 0.000 0.246 497 Q C -1.442 174.381 176.000 -0.295 0.000 0.920 497 Q CA -0.435 55.299 55.803 -0.115 0.000 0.895 497 Q CB 1.692 30.423 28.738 -0.012 0.000 1.220 497 Q HN 0.406 nan 8.270 nan 0.000 0.439 498 F N 0.844 120.809 119.950 0.024 0.000 2.469 498 F HA 0.362 4.890 4.527 0.001 0.000 0.332 498 F C -0.120 175.682 175.800 0.005 0.000 1.103 498 F CA -0.921 57.093 58.000 0.023 0.000 0.979 498 F CB 1.334 40.346 39.000 0.022 0.000 1.137 498 F HN 0.164 nan 8.300 nan 0.000 0.463 499 V N 3.005 123.035 119.914 0.193 0.000 2.432 499 V HA 0.689 4.810 4.120 0.002 0.000 0.271 499 V C 0.409 176.509 176.094 0.010 0.000 1.046 499 V CA 0.141 62.503 62.300 0.104 0.000 0.945 499 V CB 0.509 32.405 31.823 0.122 0.000 0.992 499 V HN 1.053 nan 8.190 nan 0.000 0.471 500 G N 4.470 113.200 108.800 -0.117 0.000 2.707 500 G HA2 -0.154 3.807 3.960 0.002 0.000 0.686 500 G HA3 -0.154 3.807 3.960 0.002 0.000 0.686 500 G C -0.225 174.277 174.900 -0.663 0.000 1.315 500 G CA -0.420 44.477 45.100 -0.339 0.000 0.832 500 G HN 0.697 nan 8.290 nan 0.000 0.573 501 T N 2.294 116.467 114.554 -0.634 0.000 3.005 501 T HA 0.593 4.944 4.350 0.002 0.000 0.323 501 T C -0.579 173.769 174.700 -0.588 0.000 1.131 501 T CA 0.296 62.085 62.100 -0.517 0.000 0.977 501 T CB -0.413 68.332 68.868 -0.204 0.000 1.055 501 T HN 0.692 nan 8.240 nan 0.000 0.562 502 Y N -0.204 120.078 120.300 -0.031 0.000 2.536 502 Y HA 0.843 5.395 4.550 0.002 0.000 0.347 502 Y C -0.026 175.839 175.900 -0.059 0.000 1.000 502 Y CA -1.739 56.336 58.100 -0.043 0.000 1.051 502 Y CB 1.280 39.710 38.460 -0.049 0.000 1.259 502 Y HN 0.088 nan 8.280 nan 0.000 0.468 503 E N 0.251 120.534 120.200 0.137 0.000 2.293 503 E HA 0.473 4.824 4.350 0.002 0.000 0.270 503 E C 0.178 176.798 176.600 0.033 0.000 0.879 503 E CA -0.126 56.300 56.400 0.044 0.000 0.756 503 E CB 1.810 31.529 29.700 0.032 0.000 1.208 503 E HN 1.000 nan 8.360 nan 0.000 0.428 504 G N 1.729 110.532 108.800 0.004 0.000 2.176 504 G HA2 -0.225 3.736 3.960 0.002 0.000 0.252 504 G HA3 -0.225 3.736 3.960 0.002 0.000 0.252 504 G C 0.152 175.045 174.900 -0.012 0.000 1.024 504 G CA 0.543 45.640 45.100 -0.005 0.000 0.755 504 G HN 0.280 nan 8.290 nan 0.000 0.507 505 V N -1.289 118.616 119.914 -0.015 0.000 3.109 505 V HA 0.845 4.966 4.120 0.002 0.000 0.317 505 V C 0.347 176.415 176.094 -0.043 0.000 1.074 505 V CA -0.709 61.574 62.300 -0.027 0.000 1.033 505 V CB 1.969 33.781 31.823 -0.017 0.000 1.111 505 V HN 0.296 nan 8.190 nan 0.000 0.458 506 E N 0.648 120.821 120.200 -0.045 0.000 2.642 506 E HA 0.504 4.855 4.350 0.002 0.000 0.284 506 E C -0.116 176.463 176.600 -0.035 0.000 1.039 506 E CA -0.006 56.371 56.400 -0.038 0.000 0.777 506 E CB 0.932 30.614 29.700 -0.029 0.000 1.473 506 E HN 0.973 nan 8.360 nan 0.000 0.388 507 G N 3.009 111.784 108.800 -0.040 0.000 2.444 507 G HA2 0.206 4.167 3.960 0.002 0.000 0.268 507 G HA3 0.206 4.167 3.960 0.002 0.000 0.268 507 G C -0.131 174.770 174.900 0.002 0.000 1.203 507 G CA -0.633 44.458 45.100 -0.016 0.000 0.835 507 G HN 0.510 nan 8.290 nan 0.000 0.543 508 D N 0.704 121.112 120.400 0.014 0.000 2.378 508 D HA 0.093 4.734 4.640 0.002 0.000 0.238 508 D C 1.214 177.531 176.300 0.027 0.000 1.180 508 D CA 0.299 54.309 54.000 0.016 0.000 0.895 508 D CB 0.729 41.539 40.800 0.017 0.000 1.192 508 D HN 0.467 nan 8.370 nan 0.000 0.438 509 S N -0.606 115.107 115.700 0.023 0.000 2.576 509 S HA 0.272 4.743 4.470 0.002 0.000 0.272 509 S C 1.024 175.646 174.600 0.037 0.000 1.352 509 S CA -0.233 57.984 58.200 0.028 0.000 1.021 509 S CB 0.893 64.106 63.200 0.021 0.000 0.887 509 S HN 0.871 nan 8.310 nan 0.000 0.542 510 A N 0.935 123.780 122.820 0.042 0.000 2.642 510 A HA -0.173 4.148 4.320 0.002 0.000 0.307 510 A C 0.937 178.551 177.584 0.050 0.000 1.512 510 A CA 0.944 53.008 52.037 0.045 0.000 0.861 510 A CB -2.461 16.562 19.000 0.040 0.000 0.991 510 A HN 1.913 nan 8.150 nan 0.000 0.449 511 S N -0.466 115.270 115.700 0.061 0.000 2.811 511 S HA 0.159 4.630 4.470 0.002 0.000 0.325 511 S C 1.532 176.164 174.600 0.054 0.000 1.224 511 S CA 0.123 58.361 58.200 0.063 0.000 1.125 511 S CB -0.643 62.611 63.200 0.089 0.000 0.867 511 S HN 1.275 nan 8.310 nan 0.000 0.512 512 I N 3.876 124.470 120.570 0.040 0.000 2.151 512 I HA -0.187 3.984 4.170 0.002 0.000 0.243 512 I C 2.228 178.359 176.117 0.024 0.000 1.080 512 I CA 1.613 62.931 61.300 0.030 0.000 1.339 512 I CB -1.367 36.647 38.000 0.024 0.000 1.039 512 I HN 0.605 nan 8.210 nan 0.000 0.409 513 S N 1.964 117.681 115.700 0.027 0.000 2.433 513 S HA -0.301 4.170 4.470 0.002 0.000 0.276 513 S C 1.887 176.492 174.600 0.009 0.000 1.122 513 S CA 2.680 60.895 58.200 0.024 0.000 1.277 513 S CB -0.966 62.264 63.200 0.050 0.000 1.198 513 S HN 0.529 nan 8.310 nan 0.000 0.440 514 I N 1.916 122.492 120.570 0.011 0.000 2.069 514 I HA -0.298 3.873 4.170 0.002 0.000 0.237 514 I C 2.741 178.853 176.117 -0.008 0.000 1.053 514 I CA 1.496 62.782 61.300 -0.024 0.000 1.311 514 I CB -0.689 37.301 38.000 -0.017 0.000 1.030 514 I HN 0.368 nan 8.210 nan 0.000 0.398 515 A N 0.079 122.908 122.820 0.015 0.000 1.948 515 A HA -0.261 4.060 4.320 0.002 0.000 0.220 515 A C 2.371 179.969 177.584 0.022 0.000 1.177 515 A CA 2.756 54.809 52.037 0.027 0.000 0.636 515 A CB -1.290 17.736 19.000 0.043 0.000 0.815 515 A HN 0.502 nan 8.150 nan 0.000 0.449 516 T N 0.082 114.644 114.554 0.012 0.000 2.857 516 T HA 0.079 4.430 4.350 0.002 0.000 0.266 516 T C 2.211 176.913 174.700 0.003 0.000 1.048 516 T CA 1.281 63.383 62.100 0.005 0.000 1.139 516 T CB -0.447 68.419 68.868 -0.003 0.000 0.874 516 T HN 0.631 nan 8.240 nan 0.000 0.455 517 A N 1.341 124.158 122.820 -0.004 0.000 1.986 517 A HA -0.100 4.221 4.320 0.002 0.000 0.220 517 A C 2.502 180.085 177.584 -0.002 0.000 1.171 517 A CA 1.691 53.722 52.037 -0.010 0.000 0.640 517 A CB -1.007 17.973 19.000 -0.034 0.000 0.811 517 A HN 0.403 nan 8.150 nan 0.000 0.451 518 V N -0.012 119.904 119.914 0.003 0.000 2.231 518 V HA -0.227 3.894 4.120 0.002 0.000 0.240 518 V C 2.326 178.438 176.094 0.029 0.000 1.039 518 V CA 1.768 64.076 62.300 0.014 0.000 0.998 518 V CB -1.057 30.777 31.823 0.019 0.000 0.639 518 V HN 0.537 nan 8.190 nan 0.000 0.451 519 I N 0.621 121.215 120.570 0.039 0.000 2.236 519 I HA -0.305 3.866 4.170 0.002 0.000 0.249 519 I C 2.758 178.898 176.117 0.038 0.000 1.102 519 I CA 1.871 63.203 61.300 0.053 0.000 1.365 519 I CB -0.485 37.546 38.000 0.052 0.000 1.051 519 I HN 0.347 nan 8.210 nan 0.000 0.420 520 S N 0.385 116.100 115.700 0.025 0.000 2.380 520 S HA -0.247 4.224 4.470 0.002 0.000 0.217 520 S C 2.325 176.941 174.600 0.026 0.000 1.036 520 S CA 1.671 59.886 58.200 0.025 0.000 1.050 520 S CB -0.495 62.718 63.200 0.021 0.000 1.016 520 S HN 0.499 nan 8.310 nan 0.000 0.419 521 A N 1.607 124.440 122.820 0.022 0.000 1.969 521 A HA -0.193 4.128 4.320 0.002 0.000 0.223 521 A C 2.123 179.724 177.584 0.028 0.000 1.218 521 A CA 2.107 54.158 52.037 0.024 0.000 0.667 521 A CB -0.884 18.129 19.000 0.022 0.000 0.826 521 A HN 0.595 nan 8.150 nan 0.000 0.472 522 I N -0.770 119.820 120.570 0.032 0.000 2.400 522 I HA -0.057 4.114 4.170 0.002 0.000 0.248 522 I C 1.595 177.736 176.117 0.039 0.000 1.109 522 I CA 0.978 62.300 61.300 0.037 0.000 1.425 522 I CB -1.006 37.021 38.000 0.045 0.000 1.094 522 I HN 0.413 nan 8.210 nan 0.000 0.425 523 E N 1.120 121.346 120.200 0.043 0.000 2.403 523 E HA 0.083 4.434 4.350 0.002 0.000 0.187 523 E C 0.783 177.402 176.600 0.032 0.000 1.073 523 E CA 0.037 56.462 56.400 0.042 0.000 0.888 523 E CB -0.158 29.574 29.700 0.054 0.000 1.035 523 E HN 0.438 nan 8.360 nan 0.000 0.471 524 G N 2.540 111.357 108.800 0.029 0.000 2.046 524 G HA2 -0.251 3.710 3.960 0.002 0.000 0.245 524 G HA3 -0.251 3.710 3.960 0.002 0.000 0.245 524 G C 0.029 174.945 174.900 0.026 0.000 0.738 524 G CA 0.524 45.640 45.100 0.026 0.000 1.089 524 G HN 0.259 nan 8.290 nan 0.000 0.355 525 I N 3.307 123.895 120.570 0.030 0.000 2.410 525 I HA 0.310 4.481 4.170 0.002 0.000 0.286 525 I C -1.830 174.320 176.117 0.055 0.000 1.009 525 I CA -2.524 58.795 61.300 0.033 0.000 1.111 525 I CB 2.539 40.554 38.000 0.025 0.000 1.262 525 I HN 0.103 nan 8.210 nan 0.000 0.443 526 P HA 0.234 nan 4.420 nan 0.000 0.274 526 P C -0.868 176.549 177.300 0.196 0.000 1.256 526 P CA -0.245 62.924 63.100 0.116 0.000 0.795 526 P CB 1.379 33.151 31.700 0.119 0.000 1.038 527 V N 0.201 120.227 119.914 0.188 0.000 2.577 527 V HA 0.162 4.283 4.120 0.002 0.000 0.303 527 V C 0.031 176.028 176.094 -0.162 0.000 1.042 527 V CA -0.770 61.587 62.300 0.096 0.000 0.872 527 V CB 1.356 33.194 31.823 0.024 0.000 0.998 527 V HN 0.483 nan 8.190 nan 0.000 0.423 528 D N 3.748 123.859 120.400 -0.482 0.000 2.554 528 D HA -0.044 4.597 4.640 0.002 0.000 0.251 528 D C 1.009 177.050 176.300 -0.431 0.000 1.213 528 D CA 0.642 54.078 54.000 -0.941 0.000 0.900 528 D CB 0.894 41.377 40.800 -0.529 0.000 1.135 528 D HN 0.527 nan 8.370 nan 0.000 0.522 529 Q N 1.686 121.270 119.800 -0.359 0.000 2.360 529 Q HA -0.018 4.323 4.340 0.002 0.000 0.202 529 Q C 1.558 177.495 176.000 -0.105 0.000 0.915 529 Q CA 0.118 55.829 55.803 -0.152 0.000 0.943 529 Q CB 0.214 28.905 28.738 -0.078 0.000 1.064 529 Q HN 0.520 nan 8.270 nan 0.000 0.511 530 S N -0.755 114.857 115.700 -0.146 0.000 2.555 530 S HA 0.050 4.521 4.470 0.002 0.000 0.230 530 S C 1.008 175.565 174.600 -0.072 0.000 0.978 530 S CA -0.146 58.000 58.200 -0.090 0.000 0.934 530 S CB -0.138 63.008 63.200 -0.089 0.000 0.766 530 S HN 0.017 nan 8.310 nan 0.000 0.533 531 V N 0.768 120.628 119.914 -0.089 0.000 2.667 531 V HA 0.897 5.018 4.120 0.002 0.000 0.308 531 V C 0.153 176.216 176.094 -0.051 0.000 1.048 531 V CA -0.702 61.554 62.300 -0.074 0.000 0.928 531 V CB 1.161 32.931 31.823 -0.088 0.000 1.004 531 V HN 0.451 nan 8.190 nan 0.000 0.444 532 A N 4.764 127.558 122.820 -0.043 0.000 2.435 532 A HA 1.088 5.409 4.320 0.002 0.000 0.296 532 A C -0.664 176.900 177.584 -0.033 0.000 1.147 532 A CA -0.778 51.242 52.037 -0.028 0.000 0.775 532 A CB 2.227 21.213 19.000 -0.023 0.000 1.340 532 A HN 1.248 nan 8.150 nan 0.000 0.427 533 M N -0.740 118.846 119.600 -0.023 0.000 2.643 533 M HA 0.683 5.164 4.480 0.002 0.000 0.276 533 M C -0.863 175.430 176.300 -0.012 0.000 1.200 533 M CA -0.378 54.909 55.300 -0.022 0.000 0.863 533 M CB 1.673 34.262 32.600 -0.019 0.000 1.711 533 M HN 0.756 nan 8.290 nan 0.000 0.492 534 T N -0.218 114.329 114.554 -0.011 0.000 2.916 534 T HA 0.985 5.337 4.350 0.002 0.000 0.292 534 T C -0.496 174.205 174.700 0.002 0.000 1.055 534 T CA 0.344 62.443 62.100 -0.003 0.000 1.009 534 T CB 2.009 70.872 68.868 -0.009 0.000 1.118 534 T HN 1.528 nan 8.240 nan 0.000 0.497 535 G N 1.097 109.903 108.800 0.011 0.000 2.328 535 G HA2 0.461 4.422 3.960 0.002 0.000 0.299 535 G HA3 0.461 4.422 3.960 0.002 0.000 0.299 535 G C -1.544 173.369 174.900 0.022 0.000 1.435 535 G CA -0.551 44.557 45.100 0.014 0.000 0.865 535 G HN 0.794 nan 8.290 nan 0.000 0.601 536 S N -0.832 114.881 115.700 0.023 0.000 2.557 536 S HA 0.647 5.118 4.470 0.002 0.000 0.291 536 S C -0.965 173.654 174.600 0.031 0.000 1.116 536 S CA -0.517 57.700 58.200 0.028 0.000 0.992 536 S CB 1.537 64.751 63.200 0.023 0.000 1.028 536 S HN 0.877 nan 8.310 nan 0.000 0.484 537 L N 4.356 125.601 121.223 0.037 0.000 2.275 537 L HA 0.599 4.940 4.340 0.002 0.000 0.288 537 L C 0.426 177.322 176.870 0.044 0.000 1.046 537 L CA 0.096 54.962 54.840 0.044 0.000 0.805 537 L CB 1.204 43.294 42.059 0.051 0.000 1.193 537 L HN 0.714 nan 8.230 nan 0.000 0.426 538 S N 3.501 119.229 115.700 0.047 0.000 2.669 538 S HA 0.287 4.758 4.470 0.002 0.000 0.270 538 S C 1.220 175.852 174.600 0.053 0.000 1.225 538 S CA -0.062 58.165 58.200 0.044 0.000 0.991 538 S CB 1.264 64.490 63.200 0.043 0.000 0.987 538 S HN 0.864 nan 8.310 nan 0.000 0.552 539 V N -0.064 119.878 119.914 0.046 0.000 2.591 539 V HA 0.234 4.355 4.120 0.002 0.000 0.249 539 V C 1.662 177.795 176.094 0.064 0.000 1.053 539 V CA 1.382 63.711 62.300 0.049 0.000 1.068 539 V CB -1.085 30.757 31.823 0.031 0.000 0.689 539 V HN 0.847 nan 8.190 nan 0.000 0.462 540 K N 0.976 121.414 120.400 0.064 0.000 2.546 540 K HA 0.368 4.689 4.320 0.002 0.000 0.198 540 K C 1.292 177.963 176.600 0.117 0.000 1.028 540 K CA 0.643 56.982 56.287 0.087 0.000 1.150 540 K CB -0.473 32.067 32.500 0.066 0.000 0.876 540 K HN 0.829 nan 8.250 nan 0.000 0.508 541 G N 0.820 109.686 108.800 0.110 0.000 2.153 541 G HA2 -0.248 3.713 3.960 0.002 0.000 0.252 541 G HA3 -0.248 3.713 3.960 0.002 0.000 0.252 541 G C -0.395 174.557 174.900 0.087 0.000 0.994 541 G CA -0.055 45.116 45.100 0.118 0.000 0.698 541 G HN 0.268 nan 8.290 nan 0.000 0.521 542 E N -0.307 119.933 120.200 0.067 0.000 2.331 542 E HA 0.403 4.754 4.350 0.002 0.000 0.272 542 E C 0.491 177.117 176.600 0.044 0.000 1.036 542 E CA -0.552 55.879 56.400 0.051 0.000 0.864 542 E CB 1.766 31.492 29.700 0.043 0.000 1.035 542 E HN 0.122 nan 8.360 nan 0.000 0.408 543 V N 4.966 124.902 119.914 0.037 0.000 2.338 543 V HA 0.115 4.236 4.120 0.002 0.000 0.255 543 V C 0.413 176.522 176.094 0.024 0.000 1.082 543 V CA -0.196 62.123 62.300 0.030 0.000 0.951 543 V CB -0.551 31.288 31.823 0.027 0.000 1.102 543 V HN 0.368 nan 8.190 nan 0.000 0.489 544 L N 7.668 128.906 121.223 0.024 0.000 2.439 544 L HA 0.547 4.888 4.340 0.002 0.000 0.261 544 L C -2.057 174.821 176.870 0.014 0.000 1.153 544 L CA -1.743 53.108 54.840 0.019 0.000 0.808 544 L CB 0.698 42.769 42.059 0.020 0.000 1.126 544 L HN 0.357 nan 8.230 nan 0.000 0.460 545 P HA 0.352 nan 4.420 nan 0.000 0.285 545 P C -0.932 176.371 177.300 0.005 0.000 1.269 545 P CA -0.398 62.706 63.100 0.007 0.000 0.844 545 P CB 2.034 33.737 31.700 0.005 0.000 1.094 546 V N -1.295 118.620 119.914 0.002 0.000 3.240 546 V HA 0.970 5.091 4.120 0.002 0.000 0.306 546 V C 0.275 176.366 176.094 -0.005 0.000 1.227 546 V CA -0.854 61.446 62.300 -0.000 0.000 1.047 546 V CB 0.925 32.748 31.823 -0.000 0.000 1.203 546 V HN 0.710 nan 8.190 nan 0.000 0.471 547 G N -1.830 106.965 108.800 -0.008 0.000 2.597 547 G HA2 0.576 4.537 3.960 0.002 0.000 0.317 547 G HA3 0.576 4.537 3.960 0.002 0.000 0.317 547 G C 0.753 175.642 174.900 -0.017 0.000 1.230 547 G CA -0.407 44.686 45.100 -0.012 0.000 0.996 547 G HN 2.231 nan 8.290 nan 0.000 0.490 548 G N -1.492 107.295 108.800 -0.021 0.000 2.296 548 G HA2 -0.236 3.725 3.960 0.002 0.000 0.282 548 G HA3 -0.236 3.725 3.960 0.002 0.000 0.282 548 G C 1.256 176.139 174.900 -0.028 0.000 1.014 548 G CA 0.859 45.943 45.100 -0.027 0.000 0.812 548 G HN 1.186 nan 8.290 nan 0.000 0.508 549 V N -0.245 119.655 119.914 -0.023 0.000 2.313 549 V HA -0.314 3.807 4.120 0.002 0.000 0.253 549 V C 2.962 179.042 176.094 -0.024 0.000 1.070 549 V CA 3.089 65.376 62.300 -0.021 0.000 1.057 549 V CB -1.116 30.698 31.823 -0.016 0.000 0.653 549 V HN 0.583 nan 8.190 nan 0.000 0.450 550 T N -0.339 114.198 114.554 -0.027 0.000 2.643 550 T HA -0.192 4.159 4.350 0.002 0.000 0.264 550 T C 1.961 176.637 174.700 -0.040 0.000 1.045 550 T CA 1.704 63.785 62.100 -0.033 0.000 1.155 550 T CB -0.334 68.509 68.868 -0.041 0.000 0.863 550 T HN 0.574 nan 8.240 nan 0.000 0.420 551 Q N 1.722 121.494 119.800 -0.047 0.000 2.135 551 Q HA -0.049 4.292 4.340 0.002 0.000 0.204 551 Q C 2.074 178.045 176.000 -0.049 0.000 0.981 551 Q CA 1.346 57.117 55.803 -0.054 0.000 0.856 551 Q CB -0.548 28.158 28.738 -0.053 0.000 0.902 551 Q HN 0.481 nan 8.270 nan 0.000 0.425 552 K N 0.457 120.830 120.400 -0.045 0.000 2.026 552 K HA -0.056 4.265 4.320 0.002 0.000 0.208 552 K C 2.348 178.930 176.600 -0.030 0.000 1.048 552 K CA 1.246 57.506 56.287 -0.045 0.000 0.929 552 K CB -0.300 32.176 32.500 -0.040 0.000 0.713 552 K HN 0.186 nan 8.250 nan 0.000 0.439 553 I N 1.663 122.223 120.570 -0.016 0.000 2.091 553 I HA -0.334 3.837 4.170 0.002 0.000 0.239 553 I C 2.261 178.396 176.117 0.030 0.000 1.061 553 I CA 1.571 62.874 61.300 0.004 0.000 1.317 553 I CB -0.504 37.505 38.000 0.015 0.000 1.031 553 I HN 0.241 nan 8.210 nan 0.000 0.401 554 E N 1.050 121.272 120.200 0.037 0.000 2.108 554 E HA -0.311 4.040 4.350 0.002 0.000 0.203 554 E C 2.241 178.866 176.600 0.042 0.000 1.022 554 E CA 1.650 58.090 56.400 0.066 0.000 0.823 554 E CB -0.390 29.296 29.700 -0.024 0.000 0.744 554 E HN 0.609 nan 8.360 nan 0.000 0.456 555 A N 1.074 123.887 122.820 -0.011 0.000 2.067 555 A HA 0.041 4.362 4.320 0.002 0.000 0.219 555 A C 2.306 179.872 177.584 -0.029 0.000 1.158 555 A CA 1.345 53.360 52.037 -0.037 0.000 0.661 555 A CB -0.336 18.602 19.000 -0.103 0.000 0.801 555 A HN 0.292 nan 8.150 nan 0.000 0.452 556 A N -0.058 122.752 122.820 -0.017 0.000 1.970 556 A HA 0.078 4.399 4.320 0.002 0.000 0.216 556 A C 2.045 179.642 177.584 0.022 0.000 1.170 556 A CA 1.086 53.121 52.037 -0.004 0.000 0.645 556 A CB -0.421 18.571 19.000 -0.012 0.000 0.816 556 A HN 0.462 nan 8.150 nan 0.000 0.447 557 I N -0.729 119.857 120.570 0.027 0.000 2.113 557 I HA -0.294 3.877 4.170 0.002 0.000 0.238 557 I C 2.592 178.729 176.117 0.033 0.000 1.070 557 I CA 1.647 62.961 61.300 0.024 0.000 1.332 557 I CB -0.471 37.554 38.000 0.042 0.000 1.044 557 I HN 0.334 nan 8.210 nan 0.000 0.402 558 Q N 0.329 120.160 119.800 0.053 0.000 2.437 558 Q HA -0.037 4.304 4.340 0.002 0.000 0.210 558 Q C 1.777 177.830 176.000 0.088 0.000 0.972 558 Q CA 1.234 57.073 55.803 0.060 0.000 0.903 558 Q CB -0.055 28.722 28.738 0.064 0.000 0.967 558 Q HN 0.533 nan 8.270 nan 0.000 0.486 559 A N -0.913 121.977 122.820 0.117 0.000 2.308 559 A HA 0.420 4.741 4.320 0.002 0.000 0.217 559 A C 1.498 179.179 177.584 0.160 0.000 1.216 559 A CA 0.469 52.655 52.037 0.248 0.000 0.864 559 A CB -0.224 18.974 19.000 0.329 0.000 0.902 559 A HN 0.355 nan 8.150 nan 0.000 0.499 560 G N -0.523 108.323 108.800 0.076 0.000 2.166 560 G HA2 -0.260 3.701 3.960 0.002 0.000 0.260 560 G HA3 -0.260 3.701 3.960 0.002 0.000 0.260 560 G C 0.104 175.019 174.900 0.025 0.000 0.986 560 G CA 0.459 45.578 45.100 0.032 0.000 0.683 560 G HN 0.499 nan 8.290 nan 0.000 0.527 561 L N 0.374 121.622 121.223 0.041 0.000 2.628 561 L HA 0.130 4.471 4.340 0.002 0.000 0.274 561 L C 1.977 178.842 176.870 -0.009 0.000 1.209 561 L CA 0.235 55.086 54.840 0.017 0.000 0.930 561 L CB 0.319 42.391 42.059 0.022 0.000 1.183 561 L HN 0.003 nan 8.230 nan 0.000 0.492 562 K N 2.894 123.282 120.400 -0.019 0.000 2.280 562 K HA -0.106 4.215 4.320 0.002 0.000 0.202 562 K C 0.187 176.767 176.600 -0.033 0.000 1.047 562 K CA 1.139 57.411 56.287 -0.024 0.000 0.942 562 K CB -0.273 32.214 32.500 -0.022 0.000 0.739 562 K HN 0.669 nan 8.250 nan 0.000 0.457 563 K N -1.292 119.083 120.400 -0.042 0.000 2.536 563 K HA 0.494 4.815 4.320 0.002 0.000 0.269 563 K C -1.311 175.254 176.600 -0.058 0.000 0.965 563 K CA -0.949 55.306 56.287 -0.053 0.000 0.860 563 K CB 2.419 34.879 32.500 -0.068 0.000 1.423 563 K HN -0.203 nan 8.250 nan 0.000 0.438 564 V N 2.815 122.691 119.914 -0.064 0.000 2.483 564 V HA 0.505 4.626 4.120 0.002 0.000 0.297 564 V C -1.263 174.783 176.094 -0.079 0.000 1.027 564 V CA -0.760 61.505 62.300 -0.059 0.000 0.855 564 V CB 1.066 32.866 31.823 -0.037 0.000 0.995 564 V HN 0.728 nan 8.190 nan 0.000 0.424 565 I N 8.054 128.578 120.570 -0.077 0.000 2.396 565 I HA 0.536 4.707 4.170 0.002 0.000 0.292 565 I C -0.018 176.072 176.117 -0.046 0.000 0.999 565 I CA -0.296 60.957 61.300 -0.079 0.000 1.310 565 I CB 1.358 39.308 38.000 -0.082 0.000 1.404 565 I HN 0.645 nan 8.210 nan 0.000 0.496 566 I N 3.749 124.295 120.570 -0.040 0.000 2.865 566 I HA 0.627 4.798 4.170 0.002 0.000 0.302 566 I C -2.891 173.219 176.117 -0.012 0.000 1.140 566 I CA -2.795 58.491 61.300 -0.023 0.000 1.021 566 I CB 2.145 40.132 38.000 -0.021 0.000 1.233 566 I HN 0.187 nan 8.210 nan 0.000 0.427 567 P HA 0.037 nan 4.420 nan 0.000 0.265 567 P C 0.168 177.470 177.300 0.003 0.000 1.193 567 P CA -0.150 62.952 63.100 0.003 0.000 0.765 567 P CB 0.752 32.454 31.700 0.004 0.000 0.823 568 K N 3.391 123.796 120.400 0.008 0.000 2.002 568 K HA -0.207 4.114 4.320 0.002 0.000 0.209 568 K C 0.692 177.296 176.600 0.006 0.000 1.048 568 K CA 1.901 58.193 56.287 0.008 0.000 0.930 568 K CB -0.443 32.065 32.500 0.014 0.000 0.714 568 K HN 0.347 nan 8.250 nan 0.000 0.438 569 D N 0.786 121.190 120.400 0.008 0.000 2.280 569 D HA -0.159 4.482 4.640 0.002 0.000 0.206 569 D C 1.015 177.317 176.300 0.003 0.000 0.988 569 D CA 1.112 55.116 54.000 0.006 0.000 0.886 569 D CB -0.478 40.326 40.800 0.007 0.000 0.914 569 D HN 0.431 nan 8.370 nan 0.000 0.473 570 N N -0.409 118.292 118.700 0.001 0.000 2.398 570 N HA 0.098 4.839 4.740 0.002 0.000 0.188 570 N C 1.542 177.049 175.510 -0.004 0.000 1.122 570 N CA -0.226 52.822 53.050 -0.002 0.000 0.866 570 N CB 0.255 38.739 38.487 -0.004 0.000 0.970 570 N HN 0.175 nan 8.380 nan 0.000 0.462 571 I N 1.080 121.649 120.570 -0.002 0.000 2.208 571 I HA -0.275 3.896 4.170 0.002 0.000 0.245 571 I C 1.844 177.960 176.117 -0.002 0.000 1.097 571 I CA 1.233 62.531 61.300 -0.002 0.000 1.363 571 I CB -0.362 37.639 38.000 0.001 0.000 1.051 571 I HN 0.244 nan 8.210 nan 0.000 0.413 572 D N -0.484 119.915 120.400 -0.002 0.000 2.340 572 D HA -0.125 4.516 4.640 0.002 0.000 0.220 572 D C 1.158 177.455 176.300 -0.004 0.000 1.039 572 D CA 0.605 54.604 54.000 -0.002 0.000 0.866 572 D CB -0.356 40.444 40.800 -0.001 0.000 0.913 572 D HN 0.288 nan 8.370 nan 0.000 0.523 573 D N 0.032 120.428 120.400 -0.005 0.000 2.369 573 D HA 0.045 4.686 4.640 0.002 0.000 0.211 573 D C 0.194 176.488 176.300 -0.010 0.000 1.077 573 D CA 0.001 53.996 54.000 -0.008 0.000 0.842 573 D CB 1.142 41.936 40.800 -0.009 0.000 0.947 573 D HN 0.075 nan 8.370 nan 0.000 0.509 574 V N 2.595 122.504 119.914 -0.008 0.000 2.324 574 V HA -0.040 4.081 4.120 0.002 0.000 0.244 574 V C 0.764 176.853 176.094 -0.009 0.000 1.144 574 V CA 0.044 62.339 62.300 -0.009 0.000 1.158 574 V CB -0.745 31.075 31.823 -0.004 0.000 1.254 574 V HN 0.014 nan 8.190 nan 0.000 0.492 575 L N 5.512 126.725 121.223 -0.017 0.000 2.544 575 L HA 0.172 4.513 4.340 0.002 0.000 0.240 575 L C 0.064 176.919 176.870 -0.025 0.000 1.421 575 L CA 0.595 55.423 54.840 -0.020 0.000 1.206 575 L CB -0.768 41.276 42.059 -0.026 0.000 1.463 575 L HN 0.392 nan 8.230 nan 0.000 0.437 576 L N 1.567 122.786 121.223 -0.006 0.000 2.265 576 L HA 0.284 4.625 4.340 0.002 0.000 0.288 576 L C 0.642 177.527 176.870 0.024 0.000 1.058 576 L CA -0.100 54.749 54.840 0.015 0.000 0.809 576 L CB 0.740 42.823 42.059 0.039 0.000 1.179 576 L HN 0.413 nan 8.230 nan 0.000 0.429 577 D N 2.874 123.293 120.400 0.033 0.000 2.342 577 D HA 0.195 4.836 4.640 0.002 0.000 0.284 577 D C 0.812 177.136 176.300 0.040 0.000 1.198 577 D CA 0.171 54.186 54.000 0.025 0.000 1.061 577 D CB 0.356 41.161 40.800 0.008 0.000 1.130 577 D HN 0.373 nan 8.370 nan 0.000 0.541 578 A N -1.537 121.304 122.820 0.036 0.000 2.169 578 A HA 0.002 4.323 4.320 0.002 0.000 0.210 578 A C 1.863 179.476 177.584 0.048 0.000 1.168 578 A CA 0.327 52.384 52.037 0.033 0.000 0.813 578 A CB -0.397 18.615 19.000 0.020 0.000 0.861 578 A HN 0.401 nan 8.150 nan 0.000 0.481 579 E N 0.471 120.717 120.200 0.077 0.000 2.033 579 E HA -0.093 4.258 4.350 0.002 0.000 0.189 579 E C 0.818 177.500 176.600 0.137 0.000 0.979 579 E CA 1.027 57.494 56.400 0.113 0.000 0.802 579 E CB -0.389 29.405 29.700 0.157 0.000 0.763 579 E HN 0.750 nan 8.360 nan 0.000 0.449 580 H N 0.223 119.289 119.070 -0.007 0.000 2.592 580 H HA 0.164 4.721 4.556 0.002 0.000 0.291 580 H C -0.209 175.114 175.328 -0.008 0.000 1.052 580 H CA -0.080 55.963 56.048 -0.008 0.000 1.175 580 H CB 0.356 30.113 29.762 -0.010 0.000 1.378 580 H HN 0.086 nan 8.280 nan 0.000 0.576 581 E N 0.451 120.687 120.200 0.060 0.000 2.026 581 E HA 0.240 4.591 4.350 0.002 0.000 0.253 581 E C 0.165 176.766 176.600 0.002 0.000 1.056 581 E CA -0.425 55.992 56.400 0.028 0.000 0.927 581 E CB 0.404 30.120 29.700 0.027 0.000 1.172 581 E HN 0.639 nan 8.360 nan 0.000 0.445 582 G N 2.791 111.584 108.800 -0.011 0.000 2.332 582 G HA2 -0.129 3.832 3.960 0.002 0.000 0.216 582 G HA3 -0.129 3.832 3.960 0.002 0.000 0.216 582 G C 0.650 175.529 174.900 -0.036 0.000 1.041 582 G CA -0.512 44.577 45.100 -0.019 0.000 0.836 582 G HN 0.239 nan 8.290 nan 0.000 0.530 583 K N -0.003 120.367 120.400 -0.050 0.000 2.308 583 K HA 0.456 4.777 4.320 0.002 0.000 0.197 583 K C 0.826 177.397 176.600 -0.049 0.000 1.049 583 K CA 0.254 56.497 56.287 -0.072 0.000 0.991 583 K CB 1.315 33.728 32.500 -0.146 0.000 0.836 583 K HN 0.668 nan 8.250 nan 0.000 0.500 584 I N 0.826 121.377 120.570 -0.032 0.000 2.753 584 I HA 0.097 4.268 4.170 0.002 0.000 0.291 584 I C -1.533 174.569 176.117 -0.026 0.000 1.425 584 I CA -0.697 60.587 61.300 -0.027 0.000 1.039 584 I CB 2.364 40.350 38.000 -0.023 0.000 1.349 584 I HN -0.228 nan 8.210 nan 0.000 0.430 585 E N 5.574 125.755 120.200 -0.032 0.000 2.463 585 E HA 0.130 4.481 4.350 0.002 0.000 0.248 585 E C -1.197 175.372 176.600 -0.052 0.000 1.106 585 E CA 0.315 56.691 56.400 -0.040 0.000 0.946 585 E CB 0.240 29.912 29.700 -0.046 0.000 0.971 585 E HN 0.332 nan 8.360 nan 0.000 0.478 586 V N 6.712 126.601 119.914 -0.043 0.000 2.406 586 V HA 0.232 4.353 4.120 0.002 0.000 0.272 586 V C 0.256 176.312 176.094 -0.065 0.000 1.043 586 V CA -0.586 61.687 62.300 -0.046 0.000 0.915 586 V CB 0.829 32.636 31.823 -0.025 0.000 0.988 586 V HN 0.483 nan 8.190 nan 0.000 0.466 587 I N 8.314 128.826 120.570 -0.097 0.000 2.307 587 I HA 0.358 4.529 4.170 0.002 0.000 0.287 587 I C -2.375 173.698 176.117 -0.073 0.000 1.054 587 I CA -1.969 59.248 61.300 -0.138 0.000 1.218 587 I CB 1.389 39.183 38.000 -0.342 0.000 1.398 587 I HN 0.433 nan 8.210 nan 0.000 0.475 588 P HA 0.196 nan 4.420 nan 0.000 0.276 588 P C -0.867 176.445 177.300 0.020 0.000 1.264 588 P CA -0.225 62.873 63.100 -0.002 0.000 0.769 588 P CB 0.708 32.413 31.700 0.008 0.000 0.840 589 V N 0.580 120.505 119.914 0.019 0.000 2.686 589 V HA 0.526 4.647 4.120 0.002 0.000 0.306 589 V C 0.585 176.698 176.094 0.031 0.000 1.065 589 V CA -0.188 62.136 62.300 0.040 0.000 0.894 589 V CB 1.991 33.846 31.823 0.054 0.000 1.004 589 V HN 0.296 nan 8.190 nan 0.000 0.424 590 S N 3.629 119.349 115.700 0.035 0.000 2.492 590 S HA 0.440 4.911 4.470 0.002 0.000 0.218 590 S C 0.603 175.221 174.600 0.030 0.000 1.016 590 S CA 0.135 58.352 58.200 0.028 0.000 0.916 590 S CB -0.060 63.155 63.200 0.026 0.000 0.791 590 S HN 0.869 nan 8.310 nan 0.000 0.513 591 R N -0.229 120.288 120.500 0.030 0.000 2.604 591 R HA 0.377 4.718 4.340 0.002 0.000 0.270 591 R C -0.016 176.295 176.300 0.020 0.000 1.052 591 R CA -0.610 55.509 56.100 0.031 0.000 0.902 591 R CB 0.645 30.962 30.300 0.028 0.000 1.233 591 R HN 0.053 nan 8.270 nan 0.000 0.455 592 I N 2.809 123.399 120.570 0.033 0.000 2.290 592 I HA -0.388 3.784 4.170 0.002 0.000 0.253 592 I C 1.902 177.950 176.117 -0.115 0.000 1.112 592 I CA 2.010 63.310 61.300 -0.000 0.000 1.377 592 I CB -0.211 37.825 38.000 0.060 0.000 1.060 592 I HN 0.763 nan 8.210 nan 0.000 0.428 593 N N 0.478 119.092 118.700 -0.143 0.000 2.142 593 N HA -0.237 4.504 4.740 0.002 0.000 0.186 593 N C 1.583 176.974 175.510 -0.199 0.000 1.023 593 N CA 1.948 54.807 53.050 -0.318 0.000 0.852 593 N CB -0.836 37.499 38.487 -0.254 0.000 0.998 593 N HN 0.560 nan 8.380 nan 0.000 0.424 594 E N 0.862 121.002 120.200 -0.100 0.000 2.077 594 E HA -0.071 4.280 4.350 0.002 0.000 0.193 594 E C 2.231 178.854 176.600 0.039 0.000 0.989 594 E CA 1.119 57.474 56.400 -0.074 0.000 0.800 594 E CB -0.138 29.564 29.700 0.004 0.000 0.746 594 E HN 0.110 nan 8.360 nan 0.000 0.452 595 V N 1.800 121.742 119.914 0.046 0.000 2.278 595 V HA -0.302 3.819 4.120 0.002 0.000 0.251 595 V C 2.330 178.437 176.094 0.021 0.000 1.062 595 V CA 1.735 64.069 62.300 0.058 0.000 1.038 595 V CB -0.535 31.294 31.823 0.010 0.000 0.646 595 V HN 0.274 nan 8.190 nan 0.000 0.447 596 L N -0.909 120.262 121.223 -0.086 0.000 2.095 596 L HA -0.073 4.268 4.340 0.002 0.000 0.204 596 L C 2.747 179.561 176.870 -0.093 0.000 1.080 596 L CA 1.090 55.857 54.840 -0.122 0.000 0.759 596 L CB -0.651 41.244 42.059 -0.273 0.000 0.914 596 L HN 0.275 nan 8.230 nan 0.000 0.439 597 E N 0.143 120.255 120.200 -0.147 0.000 2.169 597 E HA -0.287 4.064 4.350 0.002 0.000 0.202 597 E C 1.484 178.030 176.600 -0.090 0.000 1.016 597 E CA 1.730 58.031 56.400 -0.165 0.000 0.817 597 E CB -0.215 29.310 29.700 -0.293 0.000 0.736 597 E HN 0.631 nan 8.360 nan 0.000 0.462 598 H N -1.984 117.061 119.070 -0.041 0.000 2.520 598 H HA 0.092 4.649 4.556 0.002 0.000 0.284 598 H C 1.237 176.557 175.328 -0.015 0.000 1.037 598 H CA 0.224 56.259 56.048 -0.020 0.000 1.168 598 H CB 0.676 30.421 29.762 -0.028 0.000 1.497 598 H HN 0.031 nan 8.280 nan 0.000 0.547 599 V N -3.456 116.525 119.914 0.111 0.000 3.264 599 V HA 0.181 4.302 4.120 0.002 0.000 0.262 599 V C 0.534 176.679 176.094 0.085 0.000 1.616 599 V CA -0.374 61.957 62.300 0.052 0.000 1.033 599 V CB 0.240 32.068 31.823 0.009 0.000 0.865 599 V HN 0.019 nan 8.190 nan 0.000 0.420 600 L N 2.264 123.538 121.223 0.085 0.000 2.499 600 L HA 0.251 4.592 4.340 0.002 0.000 0.281 600 L C 0.549 177.527 176.870 0.180 0.000 1.234 600 L CA 0.624 55.528 54.840 0.106 0.000 0.839 600 L CB 0.448 42.520 42.059 0.023 0.000 1.104 600 L HN 0.430 nan 8.230 nan 0.000 0.500 601 E N 1.665 121.954 120.200 0.149 0.000 2.167 601 E HA 0.069 4.420 4.350 0.002 0.000 0.284 601 E C -0.967 175.595 176.600 -0.064 0.000 1.016 601 E CA -0.848 55.562 56.400 0.016 0.000 0.817 601 E CB 0.767 30.392 29.700 -0.125 0.000 1.080 601 E HN 0.362 nan 8.360 nan 0.000 0.397 602 D N 3.512 123.860 120.400 -0.087 0.000 2.479 602 D HA 0.246 4.887 4.640 0.002 0.000 0.257 602 D C 0.067 176.319 176.300 -0.079 0.000 1.230 602 D CA 1.112 55.073 54.000 -0.065 0.000 0.912 602 D CB 0.905 41.675 40.800 -0.051 0.000 1.130 602 D HN 0.626 nan 8.370 nan 0.000 0.515 603 G N 1.489 110.259 108.800 -0.050 0.000 2.341 603 G HA2 0.038 3.999 3.960 0.002 0.000 0.299 603 G HA3 0.038 3.999 3.960 0.002 0.000 0.299 603 G C 0.297 175.181 174.900 -0.026 0.000 1.274 603 G CA -0.694 44.380 45.100 -0.044 0.000 0.853 603 G HN 0.239 nan 8.290 nan 0.000 0.493 604 K N -0.191 120.197 120.400 -0.020 0.000 2.288 604 K HA 0.002 4.323 4.320 0.002 0.000 0.201 604 K C 1.971 178.571 176.600 -0.001 0.000 1.048 604 K CA 1.223 57.504 56.287 -0.010 0.000 0.956 604 K CB 0.029 32.525 32.500 -0.008 0.000 0.746 604 K HN 0.458 nan 8.250 nan 0.000 0.461 605 K N 0.476 120.877 120.400 0.001 0.000 2.262 605 K HA 0.028 4.349 4.320 0.002 0.000 0.200 605 K C 1.930 178.539 176.600 0.015 0.000 1.058 605 K CA 0.083 56.377 56.287 0.012 0.000 0.974 605 K CB -0.015 32.493 32.500 0.014 0.000 0.910 605 K HN -0.100 nan 8.250 nan 0.000 0.484 606 K N 2.084 122.485 120.400 0.003 0.000 2.032 606 K HA -0.229 4.092 4.320 0.002 0.000 0.218 606 K C 1.789 178.384 176.600 -0.007 0.000 1.054 606 K CA 2.189 58.471 56.287 -0.008 0.000 0.941 606 K CB -0.171 32.320 32.500 -0.016 0.000 0.720 606 K HN 0.069 nan 8.250 nan 0.000 0.449 607 N N 0.306 119.003 118.700 -0.005 0.000 2.244 607 N HA -0.123 4.618 4.740 0.002 0.000 0.183 607 N C 1.830 177.350 175.510 0.017 0.000 1.016 607 N CA 0.872 53.922 53.050 -0.001 0.000 0.866 607 N CB -0.175 38.310 38.487 -0.004 0.000 0.980 607 N HN 0.285 nan 8.380 nan 0.000 0.430 608 R N 0.353 120.867 120.500 0.023 0.000 2.148 608 R HA -0.004 4.337 4.340 0.002 0.000 0.223 608 R C 1.720 178.057 176.300 0.062 0.000 1.088 608 R CA 0.239 56.361 56.100 0.037 0.000 0.985 608 R CB -0.093 30.226 30.300 0.031 0.000 0.880 608 R HN 0.116 nan 8.270 nan 0.000 0.451 609 L N 0.870 122.130 121.223 0.063 0.000 1.938 609 L HA -0.159 4.182 4.340 0.002 0.000 0.212 609 L C 2.106 179.058 176.870 0.136 0.000 1.085 609 L CA 1.785 56.689 54.840 0.106 0.000 0.760 609 L CB -1.009 41.079 42.059 0.049 0.000 0.888 609 L HN 0.101 nan 8.230 nan 0.000 0.433 610 M N -0.198 119.422 119.600 0.034 0.000 2.192 610 M HA -0.232 4.249 4.480 0.002 0.000 0.256 610 M C 2.410 178.760 176.300 0.084 0.000 1.076 610 M CA 2.018 57.321 55.300 0.006 0.000 1.075 610 M CB -1.797 30.767 32.600 -0.060 0.000 1.368 610 M HN 0.656 nan 8.290 nan 0.000 0.406 611 S N 0.204 115.950 115.700 0.076 0.000 2.395 611 S HA -0.102 4.369 4.470 0.002 0.000 0.225 611 S C 1.753 176.413 174.600 0.101 0.000 1.027 611 S CA 0.817 59.060 58.200 0.072 0.000 0.965 611 S CB -0.185 63.043 63.200 0.047 0.000 0.812 611 S HN 0.499 nan 8.310 nan 0.000 0.482 612 K N 0.133 120.611 120.400 0.130 0.000 2.362 612 K HA 0.114 4.435 4.320 0.002 0.000 0.200 612 K C 0.348 177.046 176.600 0.162 0.000 1.046 612 K CA 0.748 57.115 56.287 0.133 0.000 0.952 612 K CB -0.317 32.258 32.500 0.126 0.000 0.753 612 K HN 0.429 nan 8.250 nan 0.000 0.466 613 F N 1.633 121.586 119.950 0.005 0.000 2.974 613 F HA 0.180 4.708 4.527 0.001 0.000 0.292 613 F C -0.095 175.642 175.800 -0.104 0.000 1.209 613 F CA -0.141 57.790 58.000 -0.114 0.000 1.366 613 F CB 0.052 38.945 39.000 -0.179 0.000 1.033 613 F HN -0.174 nan 8.300 nan 0.000 0.516 614 K N 0.000 120.461 120.400 0.101 0.000 2.780 614 K HA 0.000 4.321 4.320 0.002 0.000 0.191 614 K CA 0.000 56.331 56.287 0.072 0.000 0.838 614 K CB 0.000 32.532 32.500 0.054 0.000 1.064 614 K HN 0.000 nan 8.250 nan 0.000 0.543