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 1z0b_1_A DATA FIRST_RESID 416 DATA SEQUENCE YKLFITEGYE VGRVNGLAVI GESAGIVLPI IAEVTPSMXX XEGRVIATGR DATA SEQUENCE LQEIAREAVM NVSAIIKKYT GRDISNMDVH IQFVGTYEGV AGDSASISIA DATA SEQUENCE TAVISAIEGI PVDQSVAMTG SLSVKGEVLP VGGVTQKIEA AIQAGLKKVI DATA SEQUENCE IPKDNIDDVL LDAEHEGKIE VIPVSRINEV LEHVLEDGKK KNRLMSKFKE DATA SEQUENCE LELAAV 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 416 Y HA 0.000 nan 4.550 nan 0.000 0.201 416 Y C 0.000 175.817 175.900 -0.139 0.000 1.272 416 Y CA 0.000 58.049 58.100 -0.085 0.000 1.940 416 Y CB 0.000 38.417 38.460 -0.071 0.000 1.050 417 K N 1.328 121.581 120.400 -0.245 0.000 2.426 417 K HA 0.608 4.931 4.320 0.004 0.000 0.251 417 K C -0.553 175.851 176.600 -0.328 0.000 0.941 417 K CA -0.710 55.251 56.287 -0.543 0.000 0.808 417 K CB 2.068 34.099 32.500 -0.783 0.000 1.265 417 K HN 0.797 nan 8.250 nan 0.000 0.432 418 L N 2.569 123.569 121.223 -0.372 0.000 2.567 418 L HA 0.244 4.587 4.340 0.004 0.000 0.225 418 L C -0.115 176.744 176.870 -0.019 0.000 1.119 418 L CA -0.021 54.779 54.840 -0.067 0.000 0.871 418 L CB -0.042 42.067 42.059 0.082 0.000 1.036 418 L HN 0.473 nan 8.230 nan 0.000 0.459 419 F N -1.326 118.653 119.950 0.048 0.000 2.507 419 F HA 0.670 5.199 4.527 0.003 0.000 0.327 419 F C -0.249 175.563 175.800 0.020 0.000 1.068 419 F CA -1.696 56.323 58.000 0.032 0.000 0.965 419 F CB 0.466 39.479 39.000 0.021 0.000 1.192 419 F HN -0.307 nan 8.300 nan 0.000 0.476 420 I N 1.405 122.111 120.570 0.226 0.000 2.392 420 I HA 0.253 4.425 4.170 0.004 0.000 0.295 420 I C 0.898 177.128 176.117 0.188 0.000 0.985 420 I CA -0.438 60.947 61.300 0.141 0.000 1.221 420 I CB 2.268 40.313 38.000 0.074 0.000 1.366 420 I HN 0.957 nan 8.210 nan 0.000 0.467 421 T N 0.306 114.951 114.554 0.150 0.000 3.022 421 T HA 0.246 4.598 4.350 0.004 0.000 0.250 421 T C 0.319 175.030 174.700 0.019 0.000 1.060 421 T CA -0.003 62.160 62.100 0.106 0.000 1.013 421 T CB 0.244 69.188 68.868 0.126 0.000 0.982 421 T HN 0.660 nan 8.240 nan 0.000 0.508 422 E N -0.636 119.567 120.200 0.005 0.000 2.413 422 E HA 0.522 4.875 4.350 0.004 0.000 0.277 422 E C -0.420 176.152 176.600 -0.046 0.000 0.958 422 E CA -0.260 56.118 56.400 -0.036 0.000 0.779 422 E CB 1.551 31.245 29.700 -0.011 0.000 1.278 422 E HN 0.514 nan 8.360 nan 0.000 0.456 423 G N 0.657 109.399 108.800 -0.096 0.000 2.655 423 G HA2 -0.177 3.785 3.960 0.004 0.000 0.680 423 G HA3 -0.177 3.785 3.960 0.004 0.000 0.680 423 G C -1.805 172.989 174.900 -0.176 0.000 1.302 423 G CA -0.604 44.472 45.100 -0.040 0.000 0.872 423 G HN 0.353 nan 8.290 nan 0.000 0.540 424 Y N 0.778 121.092 120.300 0.023 0.000 2.341 424 Y HA 0.634 5.186 4.550 0.003 0.000 0.338 424 Y C 0.422 176.334 175.900 0.021 0.000 0.965 424 Y CA -0.575 57.538 58.100 0.021 0.000 1.108 424 Y CB 2.142 40.613 38.460 0.018 0.000 1.180 424 Y HN 0.482 nan 8.280 nan 0.000 0.458 425 E N 2.443 122.732 120.200 0.148 0.000 2.272 425 E HA 0.359 4.712 4.350 0.004 0.000 0.269 425 E C -1.230 175.421 176.600 0.086 0.000 0.877 425 E CA -0.885 55.572 56.400 0.095 0.000 0.755 425 E CB 3.080 32.815 29.700 0.058 0.000 1.192 425 E HN 0.303 nan 8.360 nan 0.000 0.422 426 V N 1.364 121.318 119.914 0.067 0.000 2.555 426 V HA 0.292 4.414 4.120 0.004 0.000 0.286 426 V C 1.375 177.493 176.094 0.039 0.000 1.044 426 V CA 1.218 63.550 62.300 0.054 0.000 1.026 426 V CB 0.722 32.569 31.823 0.040 0.000 0.981 426 V HN 1.039 nan 8.190 nan 0.000 0.480 427 G N 4.240 113.062 108.800 0.037 0.000 2.162 427 G HA2 -0.284 3.678 3.960 0.004 0.000 0.260 427 G HA3 -0.284 3.678 3.960 0.004 0.000 0.260 427 G C 0.278 175.187 174.900 0.014 0.000 0.976 427 G CA 0.589 45.702 45.100 0.023 0.000 0.655 427 G HN 0.760 nan 8.290 nan 0.000 0.533 428 R N -0.478 120.036 120.500 0.023 0.000 2.534 428 R HA 0.670 5.013 4.340 0.004 0.000 0.301 428 R C -1.049 175.264 176.300 0.022 0.000 0.961 428 R CA -0.573 55.539 56.100 0.021 0.000 0.871 428 R CB 1.941 32.259 30.300 0.030 0.000 1.170 428 R HN 0.157 nan 8.270 nan 0.000 0.446 429 V N 3.758 123.683 119.914 0.017 0.000 2.760 429 V HA 0.280 4.402 4.120 0.004 0.000 0.309 429 V C -0.715 175.394 176.094 0.025 0.000 1.077 429 V CA -1.144 61.165 62.300 0.015 0.000 0.910 429 V CB 2.196 34.023 31.823 0.008 0.000 1.008 429 V HN 0.763 nan 8.190 nan 0.000 0.424 430 N N 3.633 122.341 118.700 0.013 0.000 2.605 430 N HA 0.228 4.970 4.740 0.004 0.000 0.258 430 N C 0.454 175.961 175.510 -0.005 0.000 1.156 430 N CA 0.217 53.271 53.050 0.008 0.000 1.008 430 N CB 1.419 39.887 38.487 -0.032 0.000 1.354 430 N HN 0.933 nan 8.380 nan 0.000 0.509 431 G N 0.674 109.490 108.800 0.027 0.000 2.651 431 G HA2 0.513 4.475 3.960 0.004 0.000 0.260 431 G HA3 0.513 4.475 3.960 0.004 0.000 0.260 431 G C -0.215 174.692 174.900 0.012 0.000 1.216 431 G CA -0.358 44.760 45.100 0.030 0.000 0.913 431 G HN 0.430 nan 8.290 nan 0.000 0.535 432 L N -0.265 120.962 121.223 0.006 0.000 2.401 432 L HA 0.752 5.094 4.340 0.004 0.000 0.266 432 L C 0.239 177.105 176.870 -0.005 0.000 0.991 432 L CA -0.788 54.040 54.840 -0.020 0.000 0.818 432 L CB 2.149 44.182 42.059 -0.045 0.000 1.321 432 L HN 0.779 nan 8.230 nan 0.000 0.413 433 A N 2.078 124.884 122.820 -0.024 0.000 2.524 433 A HA 0.925 5.248 4.320 0.004 0.000 0.289 433 A C -1.600 175.946 177.584 -0.062 0.000 1.248 433 A CA -0.558 51.462 52.037 -0.028 0.000 0.712 433 A CB 1.915 20.909 19.000 -0.011 0.000 1.312 433 A HN 0.305 nan 8.150 nan 0.000 0.441 434 V N 0.842 120.718 119.914 -0.064 0.000 2.680 434 V HA 0.558 4.680 4.120 0.004 0.000 0.309 434 V C -0.654 175.385 176.094 -0.091 0.000 1.052 434 V CA -0.354 61.901 62.300 -0.075 0.000 0.908 434 V CB 1.552 33.344 31.823 -0.052 0.000 1.001 434 V HN 0.785 nan 8.190 nan 0.000 0.431 435 I N 1.450 121.952 120.570 -0.114 0.000 2.562 435 I HA 0.951 5.123 4.170 0.004 0.000 0.301 435 I C 0.811 176.889 176.117 -0.065 0.000 1.003 435 I CA -0.130 61.108 61.300 -0.103 0.000 1.127 435 I CB 1.491 39.395 38.000 -0.161 0.000 1.304 435 I HN 0.870 nan 8.210 nan 0.000 0.446 436 G N 4.011 112.786 108.800 -0.041 0.000 2.566 436 G HA2 -0.333 3.630 3.960 0.004 0.000 0.280 436 G HA3 -0.333 3.630 3.960 0.004 0.000 0.280 436 G C 0.447 175.329 174.900 -0.030 0.000 1.225 436 G CA 0.885 45.968 45.100 -0.029 0.000 0.966 436 G HN 0.932 nan 8.290 nan 0.000 0.560 437 E N -0.887 119.297 120.200 -0.027 0.000 2.276 437 E HA 0.270 4.623 4.350 0.004 0.000 0.193 437 E C 2.183 178.766 176.600 -0.029 0.000 0.983 437 E CA 1.179 57.564 56.400 -0.025 0.000 0.861 437 E CB 0.117 29.805 29.700 -0.020 0.000 0.817 437 E HN 0.468 nan 8.360 nan 0.000 0.485 438 S N -1.243 114.437 115.700 -0.033 0.000 2.617 438 S HA 0.346 4.818 4.470 0.004 0.000 0.278 438 S C -0.115 174.461 174.600 -0.040 0.000 1.082 438 S CA 0.121 58.301 58.200 -0.033 0.000 1.228 438 S CB 0.758 63.941 63.200 -0.027 0.000 1.130 438 S HN 0.231 nan 8.310 nan 0.000 0.621 439 A N 1.771 124.562 122.820 -0.049 0.000 2.404 439 A HA 0.651 4.973 4.320 0.004 0.000 0.273 439 A C 0.725 178.261 177.584 -0.080 0.000 1.144 439 A CA 0.184 52.185 52.037 -0.060 0.000 0.806 439 A CB -0.164 18.797 19.000 -0.066 0.000 1.080 439 A HN 0.523 nan 8.150 nan 0.000 0.509 440 G N 1.307 110.064 108.800 -0.072 0.000 2.483 440 G HA2 0.518 4.481 3.960 0.004 0.000 0.248 440 G HA3 0.518 4.481 3.960 0.004 0.000 0.248 440 G C -0.109 174.719 174.900 -0.120 0.000 1.248 440 G CA -0.177 44.871 45.100 -0.085 0.000 0.838 440 G HN 1.230 nan 8.290 nan 0.000 0.566 441 I N -1.346 119.142 120.570 -0.138 0.000 2.865 441 I HA 0.550 4.723 4.170 0.004 0.000 0.302 441 I C -0.511 175.539 176.117 -0.112 0.000 1.140 441 I CA -1.434 59.767 61.300 -0.165 0.000 1.021 441 I CB 2.274 40.079 38.000 -0.325 0.000 1.233 441 I HN 0.229 nan 8.210 nan 0.000 0.427 442 V N 4.575 124.426 119.914 -0.105 0.000 2.488 442 V HA 0.226 4.348 4.120 0.004 0.000 0.277 442 V C -0.202 175.940 176.094 0.079 0.000 1.046 442 V CA -0.174 62.071 62.300 -0.092 0.000 0.986 442 V CB 1.083 32.707 31.823 -0.331 0.000 0.989 442 V HN 0.536 nan 8.190 nan 0.000 0.475 443 L N 9.471 130.756 121.223 0.103 0.000 2.408 443 L HA 0.592 4.934 4.340 0.004 0.000 0.257 443 L C -2.542 174.445 176.870 0.195 0.000 1.053 443 L CA -1.904 53.063 54.840 0.211 0.000 0.922 443 L CB 1.385 43.570 42.059 0.210 0.000 1.261 443 L HN 0.389 nan 8.230 nan 0.000 0.458 444 P HA 0.227 nan 4.420 nan 0.000 0.271 444 P C -0.878 176.490 177.300 0.112 0.000 1.216 444 P CA 0.008 63.195 63.100 0.145 0.000 0.776 444 P CB 0.675 32.474 31.700 0.165 0.000 0.881 445 I N 3.694 124.286 120.570 0.037 0.000 2.474 445 I HA 0.425 4.597 4.170 0.004 0.000 0.294 445 I C 0.263 176.346 176.117 -0.057 0.000 1.005 445 I CA -0.641 60.615 61.300 -0.074 0.000 1.113 445 I CB 1.281 39.212 38.000 -0.116 0.000 1.289 445 I HN 0.243 nan 8.210 nan 0.000 0.436 446 I N 4.490 125.008 120.570 -0.085 0.000 2.465 446 I HA 0.683 4.855 4.170 0.004 0.000 0.291 446 I C -0.002 176.076 176.117 -0.065 0.000 1.014 446 I CA -0.628 60.643 61.300 -0.047 0.000 1.093 446 I CB 2.132 40.121 38.000 -0.019 0.000 1.267 446 I HN 0.651 nan 8.210 nan 0.000 0.431 447 A N 4.558 127.357 122.820 -0.035 0.000 2.374 447 A HA 0.870 5.193 4.320 0.004 0.000 0.317 447 A C -1.018 176.571 177.584 0.009 0.000 1.094 447 A CA -0.449 51.579 52.037 -0.016 0.000 0.765 447 A CB 2.027 21.016 19.000 -0.018 0.000 1.268 447 A HN 0.655 nan 8.150 nan 0.000 0.438 448 E N 0.039 120.262 120.200 0.037 0.000 2.314 448 E HA 0.566 4.918 4.350 0.004 0.000 0.272 448 E C -1.288 175.360 176.600 0.080 0.000 0.884 448 E CA -0.466 55.951 56.400 0.027 0.000 0.753 448 E CB 2.072 31.749 29.700 -0.038 0.000 1.213 448 E HN 1.153 nan 8.360 nan 0.000 0.432 449 V N 0.985 120.935 119.914 0.060 0.000 2.628 449 V HA 0.966 5.088 4.120 0.004 0.000 0.306 449 V C -0.269 175.864 176.094 0.065 0.000 1.045 449 V CA -0.011 62.338 62.300 0.081 0.000 0.905 449 V CB 1.295 33.152 31.823 0.056 0.000 0.997 449 V HN 0.817 nan 8.190 nan 0.000 0.436 450 T N 1.709 116.317 114.554 0.090 0.000 2.887 450 T HA 0.783 5.136 4.350 0.004 0.000 0.292 450 T C -3.166 171.567 174.700 0.055 0.000 1.087 450 T CA -2.260 59.876 62.100 0.061 0.000 1.009 450 T CB 1.989 70.897 68.868 0.068 0.000 1.203 450 T HN 0.610 nan 8.240 nan 0.000 0.518 451 P HA 0.190 nan 4.420 nan 0.000 0.272 451 P C 0.798 178.121 177.300 0.039 0.000 1.223 451 P CA -0.412 62.707 63.100 0.032 0.000 0.784 451 P CB 0.504 32.217 31.700 0.022 0.000 0.923 452 S N 1.970 117.688 115.700 0.030 0.000 2.562 452 S HA 0.048 4.520 4.470 0.004 0.000 0.221 452 S C 0.752 175.367 174.600 0.025 0.000 0.975 452 S CA 0.045 58.262 58.200 0.028 0.000 0.918 452 S CB -0.804 62.407 63.200 0.019 0.000 0.772 452 S HN 0.320 nan 8.310 nan 0.000 0.531 458 G N 3.169 111.971 108.800 0.003 0.000 2.483 458 G HA2 0.451 4.413 3.960 0.004 0.000 0.248 458 G HA3 0.451 4.413 3.960 0.004 0.000 0.248 458 G C -0.463 174.431 174.900 -0.010 0.000 1.248 458 G CA -0.377 44.723 45.100 0.001 0.000 0.838 458 G HN 0.363 nan 8.290 nan 0.000 0.566 459 R N 0.088 120.573 120.500 -0.025 0.000 2.732 459 R HA 0.410 4.752 4.340 0.004 0.000 0.278 459 R C -0.787 175.472 176.300 -0.068 0.000 0.976 459 R CA -0.814 55.260 56.100 -0.043 0.000 0.963 459 R CB 2.331 32.597 30.300 -0.058 0.000 1.150 459 R HN 0.327 nan 8.270 nan 0.000 0.478 460 V N 4.756 124.636 119.914 -0.056 0.000 2.408 460 V HA 0.230 4.352 4.120 0.004 0.000 0.267 460 V C 0.293 176.325 176.094 -0.104 0.000 1.047 460 V CA -0.049 62.211 62.300 -0.067 0.000 0.937 460 V CB 0.743 32.552 31.823 -0.023 0.000 0.999 460 V HN 0.544 nan 8.190 nan 0.000 0.472 461 I N 5.205 125.655 120.570 -0.199 0.000 2.330 461 I HA 0.728 4.900 4.170 0.004 0.000 0.286 461 I C 0.272 176.324 176.117 -0.110 0.000 1.025 461 I CA 0.045 61.206 61.300 -0.231 0.000 1.197 461 I CB 1.131 38.800 38.000 -0.551 0.000 1.358 461 I HN 0.720 nan 8.210 nan 0.000 0.467 462 A N 4.192 127.002 122.820 -0.017 0.000 2.594 462 A HA 0.863 5.185 4.320 0.004 0.000 0.295 462 A C -0.756 176.878 177.584 0.084 0.000 1.071 462 A CA -0.511 51.563 52.037 0.063 0.000 0.685 462 A CB 2.308 21.374 19.000 0.111 0.000 1.285 462 A HN 0.455 nan 8.150 nan 0.000 0.405 463 T N -0.803 113.826 114.554 0.125 0.000 2.865 463 T HA 0.813 5.165 4.350 0.004 0.000 0.294 463 T C 0.196 174.957 174.700 0.102 0.000 1.119 463 T CA 1.185 63.341 62.100 0.092 0.000 1.007 463 T CB 1.303 70.212 68.868 0.068 0.000 1.225 463 T HN 2.831 nan 8.240 nan 0.000 0.515 464 G N 1.796 110.628 108.800 0.052 0.000 2.660 464 G HA2 -0.142 3.821 3.960 0.004 0.000 0.247 464 G HA3 -0.142 3.821 3.960 0.004 0.000 0.247 464 G C 0.240 175.128 174.900 -0.019 0.000 1.328 464 G CA 0.289 45.401 45.100 0.019 0.000 0.884 464 G HN 0.849 nan 8.290 nan 0.000 0.531 465 R N -0.558 119.907 120.500 -0.058 0.000 2.193 465 R HA 0.154 4.496 4.340 0.004 0.000 0.229 465 R C 2.131 178.354 176.300 -0.129 0.000 1.110 465 R CA 1.398 57.452 56.100 -0.077 0.000 0.988 465 R CB -0.229 30.028 30.300 -0.071 0.000 0.871 465 R HN 0.396 nan 8.270 nan 0.000 0.458 466 L N 1.237 122.313 121.223 -0.244 0.000 2.741 466 L HA 0.092 4.434 4.340 0.004 0.000 0.237 466 L C 1.754 178.569 176.870 -0.092 0.000 1.178 466 L CA -0.160 54.467 54.840 -0.354 0.000 0.973 466 L CB 0.003 41.445 42.059 -1.028 0.000 1.255 466 L HN 0.249 nan 8.230 nan 0.000 0.498 467 Q N 0.108 119.922 119.800 0.023 0.000 2.170 467 Q HA -0.267 4.075 4.340 0.004 0.000 0.203 467 Q C 1.676 177.735 176.000 0.098 0.000 0.976 467 Q CA 1.700 57.577 55.803 0.123 0.000 0.858 467 Q CB -0.126 28.664 28.738 0.087 0.000 0.907 467 Q HN 0.333 nan 8.270 nan 0.000 0.433 468 E N 1.334 121.564 120.200 0.049 0.000 2.077 468 E HA -0.141 4.211 4.350 0.004 0.000 0.193 468 E C 1.883 178.522 176.600 0.063 0.000 0.989 468 E CA 1.114 57.540 56.400 0.044 0.000 0.800 468 E CB -0.111 29.601 29.700 0.021 0.000 0.746 468 E HN 0.400 nan 8.360 nan 0.000 0.452 469 I N 0.797 121.411 120.570 0.073 0.000 2.286 469 I HA -0.194 3.978 4.170 0.004 0.000 0.248 469 I C 2.256 178.473 176.117 0.167 0.000 1.115 469 I CA 1.351 62.714 61.300 0.105 0.000 1.392 469 I CB -1.641 36.417 38.000 0.096 0.000 1.065 469 I HN 0.184 nan 8.210 nan 0.000 0.418 470 A N 0.824 123.792 122.820 0.246 0.000 1.873 470 A HA -0.184 4.139 4.320 0.004 0.000 0.215 470 A C 2.488 180.132 177.584 0.101 0.000 1.186 470 A CA 1.179 53.340 52.037 0.208 0.000 0.616 470 A CB -0.519 18.631 19.000 0.250 0.000 0.823 470 A HN 0.299 nan 8.150 nan 0.000 0.442 471 R N -0.301 120.250 120.500 0.086 0.000 2.083 471 R HA -0.158 4.184 4.340 0.004 0.000 0.237 471 R C 2.165 178.493 176.300 0.046 0.000 1.137 471 R CA 1.698 57.829 56.100 0.051 0.000 0.951 471 R CB -0.388 29.937 30.300 0.041 0.000 0.851 471 R HN 0.689 nan 8.270 nan 0.000 0.434 472 E N 0.371 120.602 120.200 0.053 0.000 2.058 472 E HA -0.207 4.145 4.350 0.004 0.000 0.194 472 E C 2.066 178.693 176.600 0.045 0.000 0.997 472 E CA 1.372 57.799 56.400 0.045 0.000 0.801 472 E CB -0.138 29.589 29.700 0.045 0.000 0.746 472 E HN 0.376 nan 8.360 nan 0.000 0.450 473 A N 0.760 123.613 122.820 0.055 0.000 1.898 473 A HA -0.124 4.198 4.320 0.004 0.000 0.216 473 A C 2.489 180.096 177.584 0.039 0.000 1.181 473 A CA 1.119 53.185 52.037 0.048 0.000 0.620 473 A CB -0.550 18.483 19.000 0.055 0.000 0.819 473 A HN 0.117 nan 8.150 nan 0.000 0.442 474 V N -0.088 119.848 119.914 0.036 0.000 2.358 474 V HA -0.292 3.830 4.120 0.004 0.000 0.246 474 V C 2.629 178.743 176.094 0.033 0.000 1.047 474 V CA 2.183 64.501 62.300 0.030 0.000 1.035 474 V CB -0.728 31.107 31.823 0.020 0.000 0.658 474 V HN 0.561 nan 8.190 nan 0.000 0.452 475 M N 0.190 119.809 119.600 0.032 0.000 2.117 475 M HA -0.154 4.328 4.480 0.004 0.000 0.262 475 M C 2.110 178.433 176.300 0.038 0.000 1.065 475 M CA 1.749 57.067 55.300 0.031 0.000 1.114 475 M CB -0.592 32.025 32.600 0.027 0.000 1.361 475 M HN 0.362 nan 8.290 nan 0.000 0.408 476 N N 0.171 118.896 118.700 0.040 0.000 2.142 476 N HA -0.119 4.623 4.740 0.004 0.000 0.186 476 N C 1.647 177.193 175.510 0.059 0.000 1.023 476 N CA 1.024 54.102 53.050 0.046 0.000 0.852 476 N CB -0.618 37.893 38.487 0.040 0.000 0.998 476 N HN 0.144 nan 8.380 nan 0.000 0.424 477 V N 0.398 120.347 119.914 0.057 0.000 2.667 477 V HA -0.120 4.002 4.120 0.004 0.000 0.252 477 V C 1.905 178.057 176.094 0.097 0.000 1.065 477 V CA 1.363 63.708 62.300 0.075 0.000 1.083 477 V CB -0.473 31.386 31.823 0.059 0.000 0.692 477 V HN 0.226 nan 8.190 nan 0.000 0.468 478 S N 0.266 116.010 115.700 0.072 0.000 2.383 478 S HA -0.171 4.301 4.470 0.004 0.000 0.229 478 S C 2.164 176.806 174.600 0.071 0.000 1.030 478 S CA 1.430 59.669 58.200 0.066 0.000 1.002 478 S CB -0.477 62.749 63.200 0.043 0.000 0.829 478 S HN 0.785 nan 8.310 nan 0.000 0.467 479 A N 2.124 124.986 122.820 0.070 0.000 1.883 479 A HA -0.120 4.202 4.320 0.004 0.000 0.217 479 A C 2.171 179.818 177.584 0.106 0.000 1.186 479 A CA 1.721 53.798 52.037 0.067 0.000 0.624 479 A CB -0.876 18.162 19.000 0.063 0.000 0.822 479 A HN 0.686 nan 8.150 nan 0.000 0.444 480 I N -2.957 117.726 120.570 0.188 0.000 2.439 480 I HA -0.093 4.079 4.170 0.004 0.000 0.251 480 I C 2.131 178.471 176.117 0.372 0.000 1.139 480 I CA 1.265 62.785 61.300 0.366 0.000 1.438 480 I CB -0.328 37.923 38.000 0.417 0.000 1.085 480 I HN 0.235 nan 8.210 nan 0.000 0.427 481 I N 1.588 122.307 120.570 0.249 0.000 2.202 481 I HA -0.225 3.947 4.170 0.004 0.000 0.242 481 I C 2.678 178.835 176.117 0.068 0.000 1.091 481 I CA 1.572 62.977 61.300 0.174 0.000 1.368 481 I CB -0.335 37.749 38.000 0.140 0.000 1.058 481 I HN 0.180 nan 8.210 nan 0.000 0.410 482 K N 0.679 121.105 120.400 0.042 0.000 2.026 482 K HA -0.246 4.076 4.320 0.004 0.000 0.208 482 K C 2.202 178.761 176.600 -0.070 0.000 1.048 482 K CA 1.517 57.797 56.287 -0.012 0.000 0.929 482 K CB -0.190 32.303 32.500 -0.012 0.000 0.713 482 K HN 0.174 nan 8.250 nan 0.000 0.439 483 K N -0.121 120.208 120.400 -0.118 0.000 2.025 483 K HA -0.143 4.179 4.320 0.004 0.000 0.207 483 K C 1.569 177.913 176.600 -0.426 0.000 1.049 483 K CA 1.511 57.595 56.287 -0.339 0.000 0.933 483 K CB 0.064 32.239 32.500 -0.541 0.000 0.714 483 K HN 0.126 nan 8.250 nan 0.000 0.438 484 Y N -1.002 119.268 120.300 -0.050 0.000 2.498 484 Y HA 0.047 4.599 4.550 0.003 0.000 0.259 484 Y C 2.147 177.884 175.900 -0.271 0.000 1.086 484 Y CA 0.938 58.952 58.100 -0.143 0.000 1.287 484 Y CB 0.715 39.092 38.460 -0.138 0.000 1.146 484 Y HN 0.237 nan 8.280 nan 0.000 0.523 485 T N -5.249 109.229 114.554 -0.127 0.000 2.971 485 T HA 0.344 4.696 4.350 0.004 0.000 0.252 485 T C 1.794 176.441 174.700 -0.089 0.000 1.022 485 T CA 0.532 62.526 62.100 -0.177 0.000 0.980 485 T CB 0.130 68.856 68.868 -0.236 0.000 1.044 485 T HN 0.313 nan 8.240 nan 0.000 0.501 486 G N 2.548 111.309 108.800 -0.064 0.000 2.155 486 G HA2 -0.251 3.712 3.960 0.004 0.000 0.257 486 G HA3 -0.251 3.712 3.960 0.004 0.000 0.257 486 G C 0.115 174.998 174.900 -0.028 0.000 0.983 486 G CA -0.104 44.968 45.100 -0.046 0.000 0.676 486 G HN 0.627 nan 8.290 nan 0.000 0.528 487 R N 0.504 120.993 120.500 -0.019 0.000 2.491 487 R HA 0.221 4.563 4.340 0.004 0.000 0.283 487 R C 0.031 176.332 176.300 0.002 0.000 1.072 487 R CA -0.548 55.550 56.100 -0.003 0.000 1.048 487 R CB 0.458 30.765 30.300 0.011 0.000 0.983 487 R HN 0.226 nan 8.270 nan 0.000 0.450 488 D N 3.440 123.841 120.400 0.002 0.000 2.801 488 D HA -0.001 4.641 4.640 0.004 0.000 0.232 488 D C 1.219 177.526 176.300 0.011 0.000 1.128 488 D CA -0.011 53.991 54.000 0.003 0.000 1.003 488 D CB -0.416 40.385 40.800 0.001 0.000 1.110 488 D HN 0.549 nan 8.370 nan 0.000 0.477 489 I N 0.378 120.958 120.570 0.016 0.000 2.567 489 I HA -0.244 3.928 4.170 0.004 0.000 0.257 489 I C 1.496 177.623 176.117 0.018 0.000 1.184 489 I CA 0.673 61.987 61.300 0.023 0.000 1.451 489 I CB 0.232 38.252 38.000 0.033 0.000 1.089 489 I HN 0.094 nan 8.210 nan 0.000 0.441 490 S N 0.848 116.555 115.700 0.013 0.000 2.442 490 S HA -0.097 4.375 4.470 0.004 0.000 0.236 490 S C 1.359 175.964 174.600 0.009 0.000 1.007 490 S CA 0.897 59.103 58.200 0.009 0.000 0.965 490 S CB -0.304 62.899 63.200 0.005 0.000 0.773 490 S HN 0.539 nan 8.310 nan 0.000 0.504 491 N N 0.612 119.318 118.700 0.010 0.000 2.273 491 N HA 0.318 5.060 4.740 0.004 0.000 0.231 491 N C -0.711 174.809 175.510 0.016 0.000 1.134 491 N CA 0.141 53.198 53.050 0.011 0.000 0.856 491 N CB 0.356 38.848 38.487 0.008 0.000 1.068 491 N HN 0.410 nan 8.380 nan 0.000 0.510 492 M N -0.003 119.609 119.600 0.020 0.000 2.535 492 M HA 0.302 4.784 4.480 0.004 0.000 0.314 492 M C -0.865 175.452 176.300 0.028 0.000 1.153 492 M CA -0.825 54.493 55.300 0.029 0.000 0.924 492 M CB 1.938 34.558 32.600 0.034 0.000 1.710 492 M HN -0.217 nan 8.290 nan 0.000 0.451 493 D N 1.631 122.058 120.400 0.045 0.000 2.255 493 D HA 0.399 5.042 4.640 0.004 0.000 0.249 493 D C -0.914 175.421 176.300 0.059 0.000 1.078 493 D CA -0.036 53.980 54.000 0.027 0.000 0.896 493 D CB 1.660 42.492 40.800 0.054 0.000 1.194 493 D HN 0.180 nan 8.370 nan 0.000 0.429 494 V N 3.621 123.526 119.914 -0.015 0.000 2.376 494 V HA 0.154 4.276 4.120 0.004 0.000 0.287 494 V C -0.150 175.916 176.094 -0.047 0.000 1.015 494 V CA -0.744 61.569 62.300 0.023 0.000 0.834 494 V CB 1.237 33.066 31.823 0.010 0.000 1.001 494 V HN 0.470 nan 8.190 nan 0.000 0.428 495 H N 5.516 124.577 119.070 -0.014 0.000 2.552 495 H HA 0.480 5.041 4.556 0.009 0.000 0.311 495 H C -0.845 174.451 175.328 -0.053 0.000 1.071 495 H CA -0.504 55.531 56.048 -0.022 0.000 1.307 495 H CB 2.057 31.809 29.762 -0.016 0.000 1.416 495 H HN 0.346 nan 8.280 nan 0.000 0.464 496 I N 3.246 123.815 120.570 -0.001 0.000 2.406 496 I HA 0.150 4.322 4.170 0.004 0.000 0.290 496 I C 0.179 176.191 176.117 -0.175 0.000 0.999 496 I CA -0.440 60.777 61.300 -0.138 0.000 1.124 496 I CB 1.746 39.619 38.000 -0.212 0.000 1.289 496 I HN 0.558 nan 8.210 nan 0.000 0.441 497 Q N 5.886 125.549 119.800 -0.229 0.000 2.331 497 Q HA 0.520 4.863 4.340 0.004 0.000 0.267 497 Q C -1.878 173.959 176.000 -0.271 0.000 1.006 497 Q CA -0.514 55.202 55.803 -0.145 0.000 0.818 497 Q CB 1.676 30.393 28.738 -0.035 0.000 1.276 497 Q HN 0.401 nan 8.270 nan 0.000 0.450 498 F N 2.794 122.773 119.950 0.048 0.000 2.405 498 F HA 0.322 4.848 4.527 -0.001 0.000 0.355 498 F C -0.120 175.709 175.800 0.048 0.000 1.121 498 F CA -0.736 57.298 58.000 0.057 0.000 1.112 498 F CB 1.437 40.472 39.000 0.060 0.000 1.126 498 F HN 0.241 nan 8.300 nan 0.000 0.481 499 V N 3.391 123.430 119.914 0.208 0.000 2.408 499 V HA 0.635 4.757 4.120 0.004 0.000 0.267 499 V C 0.392 176.567 176.094 0.135 0.000 1.047 499 V CA -0.502 61.884 62.300 0.143 0.000 0.937 499 V CB 0.408 32.307 31.823 0.127 0.000 0.999 499 V HN 1.008 nan 8.190 nan 0.000 0.472 500 G N 3.103 111.912 108.800 0.015 0.000 3.391 500 G HA2 -0.148 3.814 3.960 0.004 0.000 0.683 500 G HA3 -0.148 3.814 3.960 0.004 0.000 0.683 500 G C -0.252 174.389 174.900 -0.432 0.000 1.071 500 G CA -0.235 44.724 45.100 -0.236 0.000 0.904 500 G HN 0.935 nan 8.290 nan 0.000 0.452 501 T N 1.941 116.256 114.554 -0.398 0.000 2.794 501 T HA 0.658 5.010 4.350 0.004 0.000 0.296 501 T C -0.183 174.225 174.700 -0.487 0.000 0.949 501 T CA 0.062 61.976 62.100 -0.309 0.000 1.101 501 T CB 0.091 68.883 68.868 -0.126 0.000 0.905 501 T HN 0.531 nan 8.240 nan 0.000 0.516 502 Y N 2.512 122.817 120.300 0.008 0.000 2.477 502 Y HA 0.465 5.017 4.550 0.003 0.000 0.347 502 Y C 0.272 176.163 175.900 -0.016 0.000 0.981 502 Y CA -1.442 56.659 58.100 0.002 0.000 1.033 502 Y CB 1.296 39.757 38.460 0.002 0.000 1.245 502 Y HN 0.423 nan 8.280 nan 0.000 0.455 503 E N 1.030 121.320 120.200 0.151 0.000 2.354 503 E HA 0.329 4.681 4.350 0.004 0.000 0.269 503 E C 0.820 177.461 176.600 0.067 0.000 1.036 503 E CA 0.531 56.977 56.400 0.077 0.000 0.876 503 E CB 1.031 30.763 29.700 0.053 0.000 1.009 503 E HN 0.883 nan 8.360 nan 0.000 0.416 504 G N 1.725 110.543 108.800 0.030 0.000 2.176 504 G HA2 -0.252 3.710 3.960 0.004 0.000 0.252 504 G HA3 -0.252 3.710 3.960 0.004 0.000 0.252 504 G C 0.199 175.096 174.900 -0.004 0.000 1.024 504 G CA 0.258 45.362 45.100 0.008 0.000 0.755 504 G HN 0.335 nan 8.290 nan 0.000 0.507 505 V N 0.379 120.295 119.914 0.003 0.000 2.555 505 V HA 0.574 4.696 4.120 0.004 0.000 0.286 505 V C 0.896 176.963 176.094 -0.044 0.000 1.044 505 V CA 0.305 62.591 62.300 -0.023 0.000 1.026 505 V CB 1.464 33.285 31.823 -0.002 0.000 0.981 505 V HN 1.225 nan 8.190 nan 0.000 0.480 506 A N 4.353 127.146 122.820 -0.046 0.000 2.267 506 A HA 0.768 5.090 4.320 0.004 0.000 0.315 506 A C 0.407 177.968 177.584 -0.039 0.000 1.297 506 A CA -0.027 51.986 52.037 -0.041 0.000 0.865 506 A CB 0.632 19.613 19.000 -0.033 0.000 1.165 506 A HN 0.991 nan 8.150 nan 0.000 0.513 507 G N 0.888 109.664 108.800 -0.041 0.000 2.488 507 G HA2 0.508 4.470 3.960 0.004 0.000 0.318 507 G HA3 0.508 4.470 3.960 0.004 0.000 0.318 507 G C -0.854 174.047 174.900 0.003 0.000 1.188 507 G CA -0.558 44.531 45.100 -0.017 0.000 0.944 507 G HN 0.605 nan 8.290 nan 0.000 0.495 508 D N 0.566 120.980 120.400 0.024 0.000 2.383 508 D HA 0.231 4.873 4.640 0.004 0.000 0.252 508 D C 0.625 176.945 176.300 0.033 0.000 1.166 508 D CA 0.356 54.370 54.000 0.024 0.000 0.879 508 D CB 1.102 41.919 40.800 0.028 0.000 1.164 508 D HN 0.127 nan 8.370 nan 0.000 0.462 509 S N 1.245 116.958 115.700 0.022 0.000 2.558 509 S HA 0.241 4.713 4.470 0.004 0.000 0.293 509 S C 0.937 175.558 174.600 0.034 0.000 1.292 509 S CA 0.055 58.271 58.200 0.027 0.000 1.063 509 S CB 0.661 63.871 63.200 0.018 0.000 0.831 509 S HN 0.620 nan 8.310 nan 0.000 0.499 510 A N 2.736 125.582 122.820 0.044 0.000 2.704 510 A HA -0.167 4.156 4.320 0.004 0.000 0.299 510 A C 0.840 178.451 177.584 0.045 0.000 1.507 510 A CA 0.694 52.758 52.037 0.045 0.000 0.776 510 A CB -2.135 16.884 19.000 0.033 0.000 1.027 510 A HN 1.071 nan 8.150 nan 0.000 0.475 511 S N -0.679 115.059 115.700 0.064 0.000 2.673 511 S HA 0.170 4.642 4.470 0.004 0.000 0.308 511 S C 1.623 176.246 174.600 0.039 0.000 1.246 511 S CA 0.185 58.421 58.200 0.060 0.000 1.077 511 S CB -0.393 62.868 63.200 0.102 0.000 0.814 511 S HN 1.460 nan 8.310 nan 0.000 0.503 512 I N 3.841 124.424 120.570 0.021 0.000 2.423 512 I HA -0.126 4.046 4.170 0.004 0.000 0.254 512 I C 2.068 178.188 176.117 0.006 0.000 1.151 512 I CA 1.665 62.968 61.300 0.005 0.000 1.421 512 I CB -0.857 37.137 38.000 -0.010 0.000 1.079 512 I HN 0.697 nan 8.210 nan 0.000 0.431 513 S N 2.033 117.744 115.700 0.018 0.000 2.383 513 S HA -0.083 4.389 4.470 0.004 0.000 0.227 513 S C 1.962 176.566 174.600 0.007 0.000 1.026 513 S CA 1.259 59.469 58.200 0.016 0.000 0.981 513 S CB -0.959 62.260 63.200 0.030 0.000 0.818 513 S HN 0.597 nan 8.310 nan 0.000 0.472 514 I N 2.368 122.946 120.570 0.013 0.000 2.252 514 I HA -0.083 4.090 4.170 0.004 0.000 0.245 514 I C 3.095 179.209 176.117 -0.006 0.000 1.102 514 I CA 1.020 62.310 61.300 -0.016 0.000 1.385 514 I CB -0.723 37.276 38.000 -0.001 0.000 1.064 514 I HN 0.396 nan 8.210 nan 0.000 0.414 515 A N 0.605 123.430 122.820 0.007 0.000 1.883 515 A HA -0.221 4.101 4.320 0.004 0.000 0.217 515 A C 2.406 179.992 177.584 0.004 0.000 1.186 515 A CA 2.611 54.654 52.037 0.009 0.000 0.624 515 A CB -1.182 17.820 19.000 0.003 0.000 0.822 515 A HN 0.389 nan 8.150 nan 0.000 0.444 516 T N 0.261 114.812 114.554 -0.005 0.000 2.746 516 T HA -0.010 4.342 4.350 0.004 0.000 0.267 516 T C 2.225 176.932 174.700 0.012 0.000 1.039 516 T CA 1.589 63.687 62.100 -0.003 0.000 1.142 516 T CB -0.487 68.377 68.868 -0.006 0.000 0.866 516 T HN 0.614 nan 8.240 nan 0.000 0.444 517 A N 0.960 123.783 122.820 0.005 0.000 1.940 517 A HA -0.070 4.252 4.320 0.004 0.000 0.219 517 A C 2.580 180.173 177.584 0.014 0.000 1.176 517 A CA 1.414 53.453 52.037 0.004 0.000 0.631 517 A CB -1.023 17.964 19.000 -0.020 0.000 0.814 517 A HN 0.363 nan 8.150 nan 0.000 0.446 518 V N 0.105 120.028 119.914 0.015 0.000 2.307 518 V HA -0.263 3.859 4.120 0.004 0.000 0.245 518 V C 2.422 178.547 176.094 0.051 0.000 1.045 518 V CA 2.025 64.343 62.300 0.030 0.000 1.024 518 V CB -0.666 31.175 31.823 0.030 0.000 0.651 518 V HN 0.581 nan 8.190 nan 0.000 0.449 519 I N 0.064 120.671 120.570 0.062 0.000 2.163 519 I HA -0.273 3.899 4.170 0.004 0.000 0.243 519 I C 2.750 178.916 176.117 0.082 0.000 1.085 519 I CA 1.923 63.281 61.300 0.095 0.000 1.347 519 I CB -0.483 37.581 38.000 0.107 0.000 1.044 519 I HN 0.350 nan 8.210 nan 0.000 0.408 520 S N 0.556 116.294 115.700 0.062 0.000 2.359 520 S HA -0.222 4.251 4.470 0.004 0.000 0.224 520 S C 2.222 176.852 174.600 0.049 0.000 1.035 520 S CA 1.544 59.779 58.200 0.058 0.000 1.018 520 S CB -0.265 62.966 63.200 0.052 0.000 0.876 520 S HN 0.469 nan 8.310 nan 0.000 0.448 521 A N 1.300 124.145 122.820 0.041 0.000 1.877 521 A HA 0.019 4.341 4.320 0.004 0.000 0.216 521 A C 2.147 179.753 177.584 0.037 0.000 1.186 521 A CA 1.604 53.662 52.037 0.034 0.000 0.620 521 A CB -0.781 18.236 19.000 0.029 0.000 0.822 521 A HN 0.648 nan 8.150 nan 0.000 0.443 522 I N -0.634 119.963 120.570 0.045 0.000 2.439 522 I HA -0.143 4.029 4.170 0.004 0.000 0.251 522 I C 1.974 178.116 176.117 0.040 0.000 1.139 522 I CA 1.043 62.370 61.300 0.044 0.000 1.438 522 I CB -0.219 37.812 38.000 0.052 0.000 1.085 522 I HN 0.254 nan 8.210 nan 0.000 0.427 523 E N 0.627 120.856 120.200 0.049 0.000 2.447 523 E HA 0.073 4.426 4.350 0.004 0.000 0.195 523 E C 1.516 178.137 176.600 0.034 0.000 1.028 523 E CA 0.688 57.114 56.400 0.044 0.000 0.876 523 E CB 0.225 29.963 29.700 0.064 0.000 0.885 523 E HN 0.475 nan 8.360 nan 0.000 0.500 524 G N 2.204 111.024 108.800 0.033 0.000 2.198 524 G HA2 -0.284 3.679 3.960 0.004 0.000 0.260 524 G HA3 -0.284 3.679 3.960 0.004 0.000 0.260 524 G C 0.200 175.117 174.900 0.028 0.000 1.025 524 G CA 0.407 45.523 45.100 0.027 0.000 0.769 524 G HN 0.245 nan 8.290 nan 0.000 0.507 525 I N 1.139 121.733 120.570 0.039 0.000 2.330 525 I HA 0.323 4.495 4.170 0.004 0.000 0.289 525 I C -2.018 174.138 176.117 0.065 0.000 1.001 525 I CA -2.657 58.667 61.300 0.040 0.000 1.193 525 I CB 1.951 39.978 38.000 0.045 0.000 1.345 525 I HN -0.145 nan 8.210 nan 0.000 0.461 526 P HA 0.136 nan 4.420 nan 0.000 0.272 526 P C -0.606 176.833 177.300 0.232 0.000 1.223 526 P CA -0.224 62.963 63.100 0.145 0.000 0.784 526 P CB 0.846 32.653 31.700 0.179 0.000 0.923 527 V N 2.023 122.057 119.914 0.201 0.000 2.483 527 V HA 0.178 4.300 4.120 0.004 0.000 0.295 527 V C 0.333 176.449 176.094 0.037 0.000 1.035 527 V CA -0.538 61.852 62.300 0.149 0.000 0.896 527 V CB 1.412 33.274 31.823 0.065 0.000 0.986 527 V HN 0.500 nan 8.190 nan 0.000 0.447 528 D N 3.651 123.978 120.400 -0.121 0.000 2.382 528 D HA 0.038 4.681 4.640 0.004 0.000 0.259 528 D C 0.992 177.133 176.300 -0.265 0.000 1.224 528 D CA 0.129 53.802 54.000 -0.545 0.000 0.894 528 D CB 1.294 41.834 40.800 -0.433 0.000 1.127 528 D HN 0.441 nan 8.370 nan 0.000 0.487 529 Q N 1.871 121.521 119.800 -0.251 0.000 2.436 529 Q HA -0.079 4.263 4.340 0.004 0.000 0.209 529 Q C 1.678 177.621 176.000 -0.096 0.000 0.965 529 Q CA 0.477 56.215 55.803 -0.110 0.000 0.910 529 Q CB -0.135 28.571 28.738 -0.055 0.000 0.980 529 Q HN 0.591 nan 8.270 nan 0.000 0.491 530 S N -1.084 114.532 115.700 -0.139 0.000 2.607 530 S HA 0.078 4.550 4.470 0.004 0.000 0.224 530 S C 0.737 175.283 174.600 -0.091 0.000 0.969 530 S CA -0.305 57.835 58.200 -0.100 0.000 0.927 530 S CB 0.139 63.280 63.200 -0.099 0.000 0.772 530 S HN -0.019 nan 8.310 nan 0.000 0.533 531 V N 2.109 121.968 119.914 -0.091 0.000 2.350 531 V HA 0.764 4.886 4.120 0.004 0.000 0.285 531 V C 0.412 176.466 176.094 -0.068 0.000 1.014 531 V CA -0.687 61.570 62.300 -0.073 0.000 0.831 531 V CB 0.537 32.330 31.823 -0.050 0.000 1.000 531 V HN 0.523 nan 8.190 nan 0.000 0.433 532 A N 6.673 129.446 122.820 -0.078 0.000 2.264 532 A HA 1.026 5.348 4.320 0.004 0.000 0.304 532 A C -0.233 177.316 177.584 -0.059 0.000 1.100 532 A CA -0.530 51.462 52.037 -0.075 0.000 0.839 532 A CB 1.135 20.073 19.000 -0.102 0.000 1.121 532 A HN 1.095 nan 8.150 nan 0.000 0.496 533 M N -0.474 119.099 119.600 -0.045 0.000 2.520 533 M HA 0.730 5.213 4.480 0.004 0.000 0.280 533 M C -0.882 175.402 176.300 -0.026 0.000 1.232 533 M CA -0.375 54.903 55.300 -0.037 0.000 0.892 533 M CB 1.964 34.548 32.600 -0.027 0.000 1.728 533 M HN 0.657 nan 8.290 nan 0.000 0.475 534 T N 0.212 114.750 114.554 -0.026 0.000 2.900 534 T HA 0.929 5.282 4.350 0.004 0.000 0.303 534 T C -0.711 173.980 174.700 -0.014 0.000 1.142 534 T CA 0.473 62.564 62.100 -0.015 0.000 1.007 534 T CB 1.953 70.808 68.868 -0.021 0.000 1.156 534 T HN 1.676 nan 8.240 nan 0.000 0.490 535 G N 1.481 110.278 108.800 -0.006 0.000 2.353 535 G HA2 0.408 4.370 3.960 0.004 0.000 0.308 535 G HA3 0.408 4.370 3.960 0.004 0.000 0.308 535 G C -1.471 173.431 174.900 0.003 0.000 1.418 535 G CA -0.551 44.546 45.100 -0.006 0.000 0.966 535 G HN 0.817 nan 8.290 nan 0.000 0.638 536 S N -0.622 115.079 115.700 0.002 0.000 2.473 536 S HA 0.623 5.096 4.470 0.004 0.000 0.307 536 S C -0.444 174.159 174.600 0.005 0.000 1.094 536 S CA -0.543 57.663 58.200 0.009 0.000 1.070 536 S CB 1.605 64.811 63.200 0.010 0.000 1.019 536 S HN 0.924 nan 8.310 nan 0.000 0.480 537 L N 4.350 125.579 121.223 0.009 0.000 2.281 537 L HA 0.452 4.794 4.340 0.004 0.000 0.285 537 L C 0.499 177.378 176.870 0.015 0.000 1.074 537 L CA 0.130 54.973 54.840 0.006 0.000 0.817 537 L CB 0.781 42.843 42.059 0.005 0.000 1.168 537 L HN 0.725 nan 8.230 nan 0.000 0.434 538 S N 3.501 119.209 115.700 0.014 0.000 2.592 538 S HA 0.193 4.665 4.470 0.004 0.000 0.271 538 S C 1.418 176.040 174.600 0.036 0.000 1.326 538 S CA -0.235 57.979 58.200 0.023 0.000 1.024 538 S CB 1.226 64.439 63.200 0.022 0.000 0.921 538 S HN 0.842 nan 8.310 nan 0.000 0.527 539 V N 0.003 119.942 119.914 0.043 0.000 3.026 539 V HA -0.034 4.089 4.120 0.004 0.000 0.265 539 V C 1.688 177.831 176.094 0.083 0.000 1.121 539 V CA 1.334 63.669 62.300 0.058 0.000 1.142 539 V CB -1.142 30.710 31.823 0.048 0.000 0.730 539 V HN 0.870 nan 8.190 nan 0.000 0.503 540 K N 0.681 121.127 120.400 0.076 0.000 2.404 540 K HA 0.340 4.662 4.320 0.004 0.000 0.194 540 K C 1.556 178.212 176.600 0.093 0.000 1.023 540 K CA 0.674 57.021 56.287 0.100 0.000 1.094 540 K CB 0.563 33.107 32.500 0.073 0.000 0.841 540 K HN 0.763 nan 8.250 nan 0.000 0.523 541 G N 1.901 110.735 108.800 0.057 0.000 2.176 541 G HA2 -0.185 3.778 3.960 0.004 0.000 0.232 541 G HA3 -0.185 3.778 3.960 0.004 0.000 0.232 541 G C -0.152 174.732 174.900 -0.027 0.000 0.986 541 G CA -0.225 44.877 45.100 0.003 0.000 0.643 541 G HN 0.216 nan 8.290 nan 0.000 0.522 542 E N -0.020 120.177 120.200 -0.005 0.000 2.373 542 E HA 0.473 4.825 4.350 0.004 0.000 0.263 542 E C 0.220 176.811 176.600 -0.015 0.000 1.073 542 E CA -0.389 56.005 56.400 -0.011 0.000 0.894 542 E CB 1.899 31.600 29.700 0.001 0.000 1.008 542 E HN 0.206 nan 8.360 nan 0.000 0.420 543 V N 3.458 123.361 119.914 -0.018 0.000 2.347 543 V HA 0.136 4.258 4.120 0.004 0.000 0.280 543 V C -0.159 175.929 176.094 -0.010 0.000 1.021 543 V CA -0.709 61.581 62.300 -0.016 0.000 0.847 543 V CB 0.807 32.617 31.823 -0.022 0.000 0.990 543 V HN 0.371 nan 8.190 nan 0.000 0.444 544 L N 8.454 129.673 121.223 -0.005 0.000 2.360 544 L HA 0.616 4.958 4.340 0.004 0.000 0.271 544 L C -1.948 174.919 176.870 -0.005 0.000 1.057 544 L CA -2.293 52.545 54.840 -0.003 0.000 0.803 544 L CB 1.152 43.212 42.059 0.002 0.000 1.207 544 L HN 0.379 nan 8.230 nan 0.000 0.445 545 P HA 0.249 nan 4.420 nan 0.000 0.272 545 P C -0.915 176.382 177.300 -0.006 0.000 1.230 545 P CA -0.094 63.002 63.100 -0.007 0.000 0.788 545 P CB 1.033 32.728 31.700 -0.007 0.000 0.949 546 V N -2.038 117.871 119.914 -0.008 0.000 3.160 546 V HA 0.898 5.021 4.120 0.004 0.000 0.310 546 V C 0.168 176.255 176.094 -0.011 0.000 1.181 546 V CA -0.974 61.321 62.300 -0.008 0.000 1.047 546 V CB 1.366 33.184 31.823 -0.007 0.000 1.068 546 V HN 0.689 nan 8.190 nan 0.000 0.441 547 G N -0.544 108.249 108.800 -0.012 0.000 2.504 547 G HA2 0.569 4.531 3.960 0.004 0.000 0.288 547 G HA3 0.569 4.531 3.960 0.004 0.000 0.288 547 G C 0.932 175.820 174.900 -0.018 0.000 1.182 547 G CA -0.140 44.951 45.100 -0.015 0.000 0.894 547 G HN 2.476 nan 8.290 nan 0.000 0.521 548 G N -1.321 107.467 108.800 -0.020 0.000 2.160 548 G HA2 -0.239 3.723 3.960 0.004 0.000 0.251 548 G HA3 -0.239 3.723 3.960 0.004 0.000 0.251 548 G C 1.114 175.999 174.900 -0.025 0.000 1.008 548 G CA 0.551 45.637 45.100 -0.024 0.000 0.724 548 G HN 0.978 nan 8.290 nan 0.000 0.514 549 V N 0.020 119.920 119.914 -0.023 0.000 2.332 549 V HA -0.212 3.910 4.120 0.004 0.000 0.248 549 V C 2.969 179.048 176.094 -0.024 0.000 1.055 549 V CA 3.008 65.293 62.300 -0.025 0.000 1.038 549 V CB -0.776 31.033 31.823 -0.023 0.000 0.651 549 V HN 0.563 nan 8.190 nan 0.000 0.450 550 T N -0.638 113.904 114.554 -0.020 0.000 2.708 550 T HA -0.244 4.108 4.350 0.004 0.000 0.266 550 T C 1.954 176.648 174.700 -0.011 0.000 1.037 550 T CA 1.697 63.789 62.100 -0.014 0.000 1.146 550 T CB -0.229 68.631 68.868 -0.014 0.000 0.865 550 T HN 0.470 nan 8.240 nan 0.000 0.435 551 Q N 0.947 120.736 119.800 -0.019 0.000 2.119 551 Q HA 0.042 4.384 4.340 0.004 0.000 0.201 551 Q C 2.247 178.227 176.000 -0.033 0.000 0.972 551 Q CA 1.226 57.016 55.803 -0.022 0.000 0.847 551 Q CB -0.170 28.551 28.738 -0.029 0.000 0.903 551 Q HN 0.441 nan 8.270 nan 0.000 0.433 552 K N 0.111 120.488 120.400 -0.039 0.000 2.057 552 K HA -0.041 4.281 4.320 0.004 0.000 0.206 552 K C 1.958 178.523 176.600 -0.058 0.000 1.050 552 K CA 1.071 57.326 56.287 -0.052 0.000 0.935 552 K CB -0.142 32.330 32.500 -0.047 0.000 0.715 552 K HN 0.151 nan 8.250 nan 0.000 0.439 553 I N 1.324 121.868 120.570 -0.044 0.000 2.226 553 I HA -0.286 3.886 4.170 0.004 0.000 0.245 553 I C 2.071 178.162 176.117 -0.044 0.000 1.100 553 I CA 1.404 62.676 61.300 -0.046 0.000 1.374 553 I CB -0.225 37.758 38.000 -0.029 0.000 1.057 553 I HN 0.218 nan 8.210 nan 0.000 0.413 554 E N 0.861 121.057 120.200 -0.007 0.000 2.085 554 E HA -0.235 4.117 4.350 0.004 0.000 0.194 554 E C 2.357 178.927 176.600 -0.049 0.000 0.994 554 E CA 1.379 57.794 56.400 0.025 0.000 0.801 554 E CB -0.219 29.535 29.700 0.091 0.000 0.743 554 E HN 0.528 nan 8.360 nan 0.000 0.453 555 A N 1.310 124.089 122.820 -0.067 0.000 1.933 555 A HA -0.154 4.168 4.320 0.004 0.000 0.218 555 A C 2.370 179.853 177.584 -0.168 0.000 1.175 555 A CA 1.735 53.708 52.037 -0.108 0.000 0.628 555 A CB -0.669 18.263 19.000 -0.113 0.000 0.814 555 A HN 0.309 nan 8.150 nan 0.000 0.444 556 A N -0.111 122.611 122.820 -0.163 0.000 1.902 556 A HA -0.076 4.247 4.320 0.004 0.000 0.217 556 A C 2.116 179.586 177.584 -0.190 0.000 1.181 556 A CA 1.509 53.427 52.037 -0.197 0.000 0.623 556 A CB -0.581 18.330 19.000 -0.149 0.000 0.818 556 A HN 0.501 nan 8.150 nan 0.000 0.443 557 I N -0.564 119.904 120.570 -0.170 0.000 2.179 557 I HA -0.319 3.853 4.170 0.004 0.000 0.242 557 I C 2.727 178.728 176.117 -0.194 0.000 1.088 557 I CA 1.611 62.791 61.300 -0.200 0.000 1.357 557 I CB -0.414 37.410 38.000 -0.295 0.000 1.051 557 I HN 0.424 nan 8.210 nan 0.000 0.409 558 Q N 0.442 120.138 119.800 -0.174 0.000 2.226 558 Q HA -0.118 4.224 4.340 0.004 0.000 0.204 558 Q C 2.185 178.141 176.000 -0.073 0.000 0.975 558 Q CA 1.442 57.177 55.803 -0.112 0.000 0.866 558 Q CB -0.222 28.474 28.738 -0.070 0.000 0.915 558 Q HN 0.564 nan 8.270 nan 0.000 0.440 559 A N 0.132 122.859 122.820 -0.155 0.000 2.208 559 A HA 0.263 4.585 4.320 0.004 0.000 0.209 559 A C 1.478 179.025 177.584 -0.061 0.000 1.161 559 A CA 0.721 52.642 52.037 -0.194 0.000 0.782 559 A CB -0.347 18.145 19.000 -0.847 0.000 0.816 559 A HN 0.436 nan 8.150 nan 0.000 0.477 560 G N -0.957 107.797 108.800 -0.078 0.000 2.160 560 G HA2 -0.206 3.756 3.960 0.004 0.000 0.244 560 G HA3 -0.206 3.756 3.960 0.004 0.000 0.244 560 G C 0.002 174.866 174.900 -0.059 0.000 1.022 560 G CA 0.304 45.378 45.100 -0.043 0.000 0.741 560 G HN 0.446 nan 8.290 nan 0.000 0.508 561 L N -0.519 120.637 121.223 -0.112 0.000 2.418 561 L HA 0.408 4.751 4.340 0.004 0.000 0.265 561 L C 1.722 178.541 176.870 -0.085 0.000 1.143 561 L CA -0.886 53.891 54.840 -0.104 0.000 0.809 561 L CB 0.698 42.669 42.059 -0.147 0.000 1.124 561 L HN -0.076 nan 8.230 nan 0.000 0.456 562 K N 1.208 121.566 120.400 -0.071 0.000 2.211 562 K HA 0.154 4.476 4.320 0.004 0.000 0.201 562 K C 0.025 176.588 176.600 -0.061 0.000 1.052 562 K CA 0.922 57.175 56.287 -0.058 0.000 0.973 562 K CB 0.274 32.748 32.500 -0.045 0.000 0.766 562 K HN 0.514 nan 8.250 nan 0.000 0.466 563 K N 0.246 120.604 120.400 -0.070 0.000 2.482 563 K HA 0.437 4.759 4.320 0.004 0.000 0.257 563 K C -1.530 175.020 176.600 -0.084 0.000 0.969 563 K CA -0.689 55.553 56.287 -0.074 0.000 0.842 563 K CB 3.187 35.645 32.500 -0.070 0.000 1.359 563 K HN -0.216 nan 8.250 nan 0.000 0.441 564 V N 3.554 123.415 119.914 -0.089 0.000 2.612 564 V HA 0.446 4.568 4.120 0.004 0.000 0.301 564 V C -1.242 174.795 176.094 -0.094 0.000 1.059 564 V CA -0.678 61.571 62.300 -0.086 0.000 0.886 564 V CB 1.282 33.057 31.823 -0.079 0.000 1.007 564 V HN 0.649 nan 8.190 nan 0.000 0.426 565 I N 7.922 128.438 120.570 -0.089 0.000 2.395 565 I HA 0.490 4.663 4.170 0.004 0.000 0.289 565 I C 0.096 176.173 176.117 -0.066 0.000 1.023 565 I CA -0.156 61.089 61.300 -0.093 0.000 1.350 565 I CB 1.206 39.160 38.000 -0.077 0.000 1.409 565 I HN 0.676 nan 8.210 nan 0.000 0.507 566 I N 4.565 125.097 120.570 -0.063 0.000 2.969 566 I HA 0.653 4.825 4.170 0.004 0.000 0.307 566 I C -2.872 173.222 176.117 -0.038 0.000 1.149 566 I CA -2.858 58.415 61.300 -0.045 0.000 1.008 566 I CB 2.198 40.173 38.000 -0.043 0.000 1.232 566 I HN 0.180 nan 8.210 nan 0.000 0.435 567 P HA 0.132 nan 4.420 nan 0.000 0.271 567 P C -0.008 177.279 177.300 -0.022 0.000 1.216 567 P CA -0.397 62.689 63.100 -0.023 0.000 0.771 567 P CB 0.713 32.402 31.700 -0.017 0.000 0.864 568 K N 2.482 122.870 120.400 -0.020 0.000 2.160 568 K HA -0.209 4.113 4.320 0.004 0.000 0.206 568 K C 0.475 177.067 176.600 -0.015 0.000 1.047 568 K CA 1.680 57.956 56.287 -0.018 0.000 0.930 568 K CB -0.520 31.973 32.500 -0.013 0.000 0.720 568 K HN 0.292 nan 8.250 nan 0.000 0.450 569 D N 0.888 121.280 120.400 -0.013 0.000 2.363 569 D HA -0.040 4.603 4.640 0.004 0.000 0.220 569 D C 0.485 176.778 176.300 -0.012 0.000 0.994 569 D CA 0.682 54.676 54.000 -0.011 0.000 0.890 569 D CB -0.054 40.741 40.800 -0.008 0.000 0.906 569 D HN 0.469 nan 8.370 nan 0.000 0.530 570 N N -0.019 118.672 118.700 -0.015 0.000 2.236 570 N HA 0.072 4.814 4.740 0.004 0.000 0.196 570 N C 1.571 177.071 175.510 -0.018 0.000 1.114 570 N CA -0.310 52.730 53.050 -0.016 0.000 0.859 570 N CB 0.769 39.245 38.487 -0.018 0.000 0.982 570 N HN -0.028 nan 8.380 nan 0.000 0.493 571 I N 2.162 122.722 120.570 -0.018 0.000 2.264 571 I HA -0.243 3.929 4.170 0.004 0.000 0.248 571 I C 1.582 177.689 176.117 -0.016 0.000 1.111 571 I CA 1.590 62.879 61.300 -0.019 0.000 1.382 571 I CB -0.589 37.400 38.000 -0.018 0.000 1.060 571 I HN 0.361 nan 8.210 nan 0.000 0.418 572 D N -0.818 119.574 120.400 -0.014 0.000 2.349 572 D HA -0.124 4.518 4.640 0.004 0.000 0.224 572 D C 0.988 177.280 176.300 -0.013 0.000 1.029 572 D CA 0.340 54.332 54.000 -0.013 0.000 0.879 572 D CB -0.370 40.423 40.800 -0.011 0.000 0.906 572 D HN 0.309 nan 8.370 nan 0.000 0.528 573 D N 0.510 120.902 120.400 -0.014 0.000 2.340 573 D HA 0.030 4.672 4.640 0.004 0.000 0.220 573 D C 0.281 176.571 176.300 -0.016 0.000 1.039 573 D CA 0.067 54.058 54.000 -0.015 0.000 0.866 573 D CB 1.223 42.014 40.800 -0.015 0.000 0.913 573 D HN 0.106 nan 8.370 nan 0.000 0.523 574 V N 2.131 122.035 119.914 -0.016 0.000 2.455 574 V HA 0.167 4.289 4.120 0.004 0.000 0.273 574 V C -0.020 176.066 176.094 -0.014 0.000 1.045 574 V CA -0.373 61.918 62.300 -0.015 0.000 0.976 574 V CB 1.426 33.239 31.823 -0.016 0.000 0.993 574 V HN -0.025 nan 8.190 nan 0.000 0.475 575 L N 7.581 128.795 121.223 -0.014 0.000 2.529 575 L HA 0.564 4.906 4.340 0.004 0.000 0.258 575 L C -0.908 175.951 176.870 -0.020 0.000 1.032 575 L CA 0.316 55.146 54.840 -0.017 0.000 0.899 575 L CB 0.978 43.024 42.059 -0.020 0.000 1.174 575 L HN 0.516 nan 8.230 nan 0.000 0.458 576 L N 2.012 123.227 121.223 -0.013 0.000 2.330 576 L HA 0.576 4.918 4.340 0.004 0.000 0.271 576 L C -0.202 176.645 176.870 -0.038 0.000 1.013 576 L CA -1.069 53.765 54.840 -0.010 0.000 0.816 576 L CB 1.703 43.787 42.059 0.041 0.000 1.287 576 L HN 0.528 nan 8.230 nan 0.000 0.435 577 D N 0.667 121.002 120.400 -0.107 0.000 2.400 577 D HA 0.145 4.788 4.640 0.004 0.000 0.238 577 D C 0.943 177.225 176.300 -0.031 0.000 1.157 577 D CA 0.106 54.040 54.000 -0.109 0.000 0.889 577 D CB 0.758 41.432 40.800 -0.209 0.000 1.199 577 D HN 0.610 nan 8.370 nan 0.000 0.436 578 A N 1.464 124.271 122.820 -0.022 0.000 1.927 578 A HA -0.280 4.042 4.320 0.004 0.000 0.220 578 A C 1.942 179.543 177.584 0.029 0.000 1.185 578 A CA 1.350 53.389 52.037 0.003 0.000 0.639 578 A CB -0.488 18.509 19.000 -0.004 0.000 0.820 578 A HN 0.580 nan 8.150 nan 0.000 0.451 579 E N -0.701 119.522 120.200 0.038 0.000 2.150 579 E HA -0.158 4.195 4.350 0.004 0.000 0.193 579 E C 1.816 178.529 176.600 0.189 0.000 0.985 579 E CA 1.364 57.820 56.400 0.093 0.000 0.814 579 E CB -0.404 29.351 29.700 0.092 0.000 0.752 579 E HN 0.797 nan 8.360 nan 0.000 0.466 580 H N 0.484 119.543 119.070 -0.018 0.000 2.465 580 H HA 0.171 4.729 4.556 0.004 0.000 0.289 580 H C 0.357 175.671 175.328 -0.024 0.000 1.022 580 H CA 0.228 56.263 56.048 -0.023 0.000 1.340 580 H CB -0.007 29.740 29.762 -0.026 0.000 1.437 580 H HN 0.121 nan 8.280 nan 0.000 0.539 581 E N -0.265 120.003 120.200 0.113 0.000 2.413 581 E HA 0.196 4.548 4.350 0.004 0.000 0.263 581 E C 0.923 177.540 176.600 0.028 0.000 1.015 581 E CA 0.748 57.177 56.400 0.047 0.000 0.916 581 E CB 0.425 30.141 29.700 0.026 0.000 0.947 581 E HN 0.600 nan 8.360 nan 0.000 0.440 582 G N 3.005 111.809 108.800 0.008 0.000 2.241 582 G HA2 -0.345 3.617 3.960 0.004 0.000 0.244 582 G HA3 -0.345 3.617 3.960 0.004 0.000 0.244 582 G C 0.913 175.806 174.900 -0.012 0.000 0.998 582 G CA 0.438 45.537 45.100 -0.001 0.000 0.621 582 G HN 0.539 nan 8.290 nan 0.000 0.519 583 K N -0.424 119.964 120.400 -0.021 0.000 2.400 583 K HA 0.541 4.863 4.320 0.004 0.000 0.194 583 K C 0.630 177.194 176.600 -0.058 0.000 1.033 583 K CA 0.513 56.771 56.287 -0.049 0.000 1.021 583 K CB 0.632 33.079 32.500 -0.088 0.000 0.808 583 K HN 0.485 nan 8.250 nan 0.000 0.505 584 I N 0.486 121.026 120.570 -0.050 0.000 2.752 584 I HA 0.092 4.264 4.170 0.004 0.000 0.295 584 I C -1.614 174.475 176.117 -0.046 0.000 1.219 584 I CA -0.930 60.336 61.300 -0.056 0.000 1.030 584 I CB 2.386 40.343 38.000 -0.073 0.000 1.259 584 I HN -0.169 nan 8.210 nan 0.000 0.423 585 E N 5.514 125.684 120.200 -0.050 0.000 2.194 585 E HA 0.338 4.690 4.350 0.004 0.000 0.284 585 E C -1.467 175.093 176.600 -0.067 0.000 1.035 585 E CA -0.217 56.153 56.400 -0.051 0.000 0.836 585 E CB 1.115 30.787 29.700 -0.048 0.000 1.070 585 E HN 0.299 nan 8.360 nan 0.000 0.401 586 V N 6.899 126.775 119.914 -0.062 0.000 2.432 586 V HA 0.307 4.429 4.120 0.004 0.000 0.275 586 V C 0.212 176.251 176.094 -0.092 0.000 1.043 586 V CA -0.417 61.840 62.300 -0.070 0.000 0.925 586 V CB 0.832 32.624 31.823 -0.051 0.000 0.985 586 V HN 0.653 nan 8.190 nan 0.000 0.466 587 I N 8.102 128.596 120.570 -0.128 0.000 2.390 587 I HA 0.356 4.528 4.170 0.004 0.000 0.283 587 I C -2.345 173.689 176.117 -0.138 0.000 1.016 587 I CA -1.882 59.307 61.300 -0.185 0.000 1.151 587 I CB 2.151 39.936 38.000 -0.359 0.000 1.293 587 I HN 0.432 nan 8.210 nan 0.000 0.458 588 P HA 0.251 nan 4.420 nan 0.000 0.279 588 P C -0.766 176.507 177.300 -0.046 0.000 1.239 588 P CA -0.202 62.863 63.100 -0.059 0.000 0.789 588 P CB 1.846 33.523 31.700 -0.038 0.000 0.933 589 V N -0.642 119.253 119.914 -0.033 0.000 2.962 589 V HA 0.537 4.659 4.120 0.004 0.000 0.313 589 V C 0.642 176.729 176.094 -0.013 0.000 1.099 589 V CA -0.510 61.782 62.300 -0.013 0.000 0.971 589 V CB 1.518 33.336 31.823 -0.008 0.000 1.028 589 V HN 0.403 nan 8.190 nan 0.000 0.430 590 S N 1.574 117.269 115.700 -0.008 0.000 2.499 590 S HA 0.401 4.873 4.470 0.004 0.000 0.225 590 S C 0.569 175.157 174.600 -0.020 0.000 1.050 590 S CA 0.142 58.335 58.200 -0.012 0.000 0.928 590 S CB 0.019 63.214 63.200 -0.008 0.000 0.803 590 S HN 0.811 nan 8.310 nan 0.000 0.506 591 R N -0.529 119.953 120.500 -0.029 0.000 2.774 591 R HA 0.408 4.751 4.340 0.004 0.000 0.272 591 R C 0.115 176.368 176.300 -0.079 0.000 1.000 591 R CA -0.642 55.426 56.100 -0.053 0.000 0.906 591 R CB 0.981 31.245 30.300 -0.060 0.000 1.227 591 R HN 0.001 nan 8.270 nan 0.000 0.468 592 I N 2.167 122.661 120.570 -0.126 0.000 2.361 592 I HA -0.264 3.908 4.170 0.004 0.000 0.251 592 I C 1.685 177.663 176.117 -0.231 0.000 1.133 592 I CA 1.699 62.888 61.300 -0.185 0.000 1.413 592 I CB -0.191 37.653 38.000 -0.261 0.000 1.073 592 I HN 0.619 nan 8.210 nan 0.000 0.424 593 N N 0.250 118.811 118.700 -0.231 0.000 2.270 593 N HA -0.201 4.541 4.740 0.004 0.000 0.181 593 N C 1.453 176.904 175.510 -0.099 0.000 1.016 593 N CA 1.300 54.227 53.050 -0.205 0.000 0.870 593 N CB -0.662 37.741 38.487 -0.141 0.000 0.979 593 N HN 0.526 nan 8.380 nan 0.000 0.431 594 E N 1.018 121.188 120.200 -0.051 0.000 2.110 594 E HA -0.086 4.266 4.350 0.004 0.000 0.193 594 E C 2.105 178.774 176.600 0.116 0.000 0.988 594 E CA 0.958 57.375 56.400 0.028 0.000 0.804 594 E CB -0.060 29.682 29.700 0.071 0.000 0.745 594 E HN 0.128 nan 8.360 nan 0.000 0.458 595 V N 1.822 121.761 119.914 0.042 0.000 2.261 595 V HA -0.269 3.853 4.120 0.004 0.000 0.246 595 V C 2.354 178.470 176.094 0.037 0.000 1.047 595 V CA 1.624 63.951 62.300 0.045 0.000 1.015 595 V CB -0.527 31.283 31.823 -0.022 0.000 0.642 595 V HN 0.270 nan 8.190 nan 0.000 0.446 596 L N -0.573 120.631 121.223 -0.032 0.000 2.083 596 L HA -0.141 4.201 4.340 0.004 0.000 0.209 596 L C 2.746 179.611 176.870 -0.009 0.000 1.083 596 L CA 1.268 56.093 54.840 -0.026 0.000 0.752 596 L CB -0.707 41.306 42.059 -0.077 0.000 0.899 596 L HN 0.330 nan 8.230 nan 0.000 0.433 597 E N 0.094 120.261 120.200 -0.054 0.000 2.058 597 E HA -0.228 4.124 4.350 0.004 0.000 0.194 597 E C 2.089 178.591 176.600 -0.164 0.000 0.997 597 E CA 1.633 57.951 56.400 -0.138 0.000 0.801 597 E CB -0.196 29.349 29.700 -0.258 0.000 0.746 597 E HN 0.627 nan 8.360 nan 0.000 0.450 598 H N -1.084 117.991 119.070 0.008 0.000 2.470 598 H HA -0.038 4.520 4.556 0.003 0.000 0.289 598 H C 1.993 177.340 175.328 0.033 0.000 1.033 598 H CA 1.346 57.403 56.048 0.015 0.000 1.331 598 H CB 0.442 30.202 29.762 -0.003 0.000 1.414 598 H HN 0.114 nan 8.280 nan 0.000 0.545 599 V N -2.162 117.834 119.914 0.136 0.000 3.523 599 V HA 0.212 4.334 4.120 0.004 0.000 0.255 599 V C 0.652 176.844 176.094 0.164 0.000 1.226 599 V CA -0.071 62.295 62.300 0.111 0.000 1.092 599 V CB -0.065 31.795 31.823 0.062 0.000 0.817 599 V HN 0.048 nan 8.190 nan 0.000 0.458 600 L N 2.199 123.504 121.223 0.137 0.000 2.397 600 L HA 0.356 4.698 4.340 0.004 0.000 0.271 600 L C 0.592 177.561 176.870 0.165 0.000 1.148 600 L CA 0.071 54.999 54.840 0.147 0.000 0.825 600 L CB 0.900 43.007 42.059 0.080 0.000 1.117 600 L HN 0.370 nan 8.230 nan 0.000 0.456 601 E N 2.442 122.706 120.200 0.106 0.000 2.415 601 E HA -0.032 4.320 4.350 0.004 0.000 0.263 601 E C -0.718 175.799 176.600 -0.138 0.000 0.995 601 E CA -0.704 55.559 56.400 -0.228 0.000 0.915 601 E CB 0.609 30.000 29.700 -0.517 0.000 0.951 601 E HN 0.389 nan 8.360 nan 0.000 0.449 602 D N 2.656 122.975 120.400 -0.135 0.000 2.443 602 D HA 0.329 4.971 4.640 0.004 0.000 0.239 602 D C 0.293 176.541 176.300 -0.087 0.000 1.136 602 D CA 1.015 54.968 54.000 -0.078 0.000 0.879 602 D CB 1.340 42.108 40.800 -0.054 0.000 1.195 602 D HN 0.679 nan 8.370 nan 0.000 0.443 603 G N 0.736 109.504 108.800 -0.053 0.000 2.359 603 G HA2 -0.052 3.911 3.960 0.004 0.000 0.293 603 G HA3 -0.052 3.911 3.960 0.004 0.000 0.293 603 G C 0.415 175.298 174.900 -0.028 0.000 1.300 603 G CA -0.645 44.427 45.100 -0.047 0.000 0.888 603 G HN 0.329 nan 8.290 nan 0.000 0.541 604 K N -0.192 120.194 120.400 -0.024 0.000 2.026 604 K HA -0.040 4.283 4.320 0.004 0.000 0.208 604 K C 2.553 179.147 176.600 -0.010 0.000 1.048 604 K CA 1.618 57.896 56.287 -0.016 0.000 0.929 604 K CB -0.184 32.307 32.500 -0.015 0.000 0.713 604 K HN 0.427 nan 8.250 nan 0.000 0.439 605 K N 0.760 121.154 120.400 -0.010 0.000 2.032 605 K HA -0.215 4.108 4.320 0.004 0.000 0.209 605 K C 2.171 178.777 176.600 0.010 0.000 1.048 605 K CA 1.477 57.764 56.287 -0.001 0.000 0.927 605 K CB -0.118 32.381 32.500 -0.001 0.000 0.712 605 K HN 0.074 nan 8.250 nan 0.000 0.441 606 K N 1.022 121.426 120.400 0.007 0.000 2.032 606 K HA -0.172 4.150 4.320 0.004 0.000 0.209 606 K C 1.833 178.447 176.600 0.024 0.000 1.048 606 K CA 1.566 57.865 56.287 0.021 0.000 0.927 606 K CB 0.002 32.506 32.500 0.007 0.000 0.712 606 K HN 0.040 nan 8.250 nan 0.000 0.441 607 N N 0.896 119.601 118.700 0.008 0.000 2.069 607 N HA -0.195 4.547 4.740 0.004 0.000 0.191 607 N C 1.837 177.353 175.510 0.010 0.000 1.031 607 N CA 1.305 54.359 53.050 0.006 0.000 0.852 607 N CB -0.283 38.203 38.487 -0.003 0.000 1.018 607 N HN 0.235 nan 8.380 nan 0.000 0.423 608 R N 0.346 120.849 120.500 0.006 0.000 2.073 608 R HA -0.031 4.311 4.340 0.004 0.000 0.234 608 R C 2.146 178.445 176.300 -0.001 0.000 1.134 608 R CA 0.869 56.968 56.100 -0.001 0.000 0.952 608 R CB -0.447 29.850 30.300 -0.005 0.000 0.850 608 R HN 0.159 nan 8.270 nan 0.000 0.433 609 L N -0.087 121.148 121.223 0.021 0.000 2.093 609 L HA -0.099 4.243 4.340 0.004 0.000 0.208 609 L C 1.848 178.778 176.870 0.100 0.000 1.085 609 L CA 1.657 56.522 54.840 0.041 0.000 0.755 609 L CB -0.221 41.905 42.059 0.111 0.000 0.904 609 L HN 0.237 nan 8.230 nan 0.000 0.435 610 M N -0.592 119.076 119.600 0.112 0.000 2.229 610 M HA -0.107 4.375 4.480 0.004 0.000 0.264 610 M C 2.561 178.911 176.300 0.085 0.000 1.063 610 M CA 1.658 57.037 55.300 0.132 0.000 1.114 610 M CB -1.627 31.013 32.600 0.067 0.000 1.387 610 M HN 0.623 nan 8.290 nan 0.000 0.420 611 S N 0.235 115.955 115.700 0.034 0.000 2.383 611 S HA -0.130 4.343 4.470 0.004 0.000 0.227 611 S C 1.915 176.510 174.600 -0.007 0.000 1.026 611 S CA 0.991 59.198 58.200 0.012 0.000 0.981 611 S CB -0.314 62.886 63.200 0.000 0.000 0.818 611 S HN 0.466 nan 8.310 nan 0.000 0.472 612 K N -0.033 120.333 120.400 -0.056 0.000 2.097 612 K HA 0.092 4.414 4.320 0.004 0.000 0.205 612 K C 1.435 177.941 176.600 -0.157 0.000 1.050 612 K CA 1.273 57.480 56.287 -0.134 0.000 0.938 612 K CB -0.312 32.033 32.500 -0.258 0.000 0.718 612 K HN 0.375 nan 8.250 nan 0.000 0.442 613 F N 1.688 121.617 119.950 -0.034 0.000 2.661 613 F HA 0.020 4.549 4.527 0.003 0.000 0.298 613 F C 2.077 177.770 175.800 -0.179 0.000 1.137 613 F CA 0.543 58.459 58.000 -0.139 0.000 1.454 613 F CB -0.140 38.795 39.000 -0.108 0.000 1.103 613 F HN -0.064 nan 8.300 nan 0.000 0.577 614 K N 0.631 121.063 120.400 0.052 0.000 2.113 614 K HA -0.206 4.116 4.320 0.004 0.000 0.208 614 K C 1.811 178.399 176.600 -0.019 0.000 1.047 614 K CA 1.690 57.985 56.287 0.012 0.000 0.928 614 K CB 0.045 32.555 32.500 0.016 0.000 0.716 614 K HN 0.091 nan 8.250 nan 0.000 0.446 615 E N 0.964 121.157 120.200 -0.011 0.000 2.153 615 E HA -0.219 4.133 4.350 0.004 0.000 0.194 615 E C 2.052 178.609 176.600 -0.071 0.000 0.988 615 E CA 0.790 57.214 56.400 0.039 0.000 0.811 615 E CB -0.386 29.440 29.700 0.210 0.000 0.746 615 E HN 0.428 nan 8.360 nan 0.000 0.466 616 L N 1.011 121.949 121.223 -0.475 0.000 2.017 616 L HA -0.209 4.133 4.340 0.004 0.000 0.208 616 L C 2.582 179.343 176.870 -0.181 0.000 1.073 616 L CA 1.768 56.246 54.840 -0.603 0.000 0.745 616 L CB -0.112 41.502 42.059 -0.741 0.000 0.894 616 L HN 0.064 nan 8.230 nan 0.000 0.432 617 E N -0.209 119.917 120.200 -0.123 0.000 2.051 617 E HA -0.254 4.098 4.350 0.004 0.000 0.192 617 E C 2.264 178.851 176.600 -0.022 0.000 0.991 617 E CA 1.589 57.955 56.400 -0.056 0.000 0.799 617 E CB -0.162 29.514 29.700 -0.040 0.000 0.748 617 E HN 0.549 nan 8.360 nan 0.000 0.449 618 L N 0.209 121.426 121.223 -0.010 0.000 2.042 618 L HA -0.191 4.151 4.340 0.004 0.000 0.210 618 L C 2.627 179.514 176.870 0.028 0.000 1.076 618 L CA 1.190 56.038 54.840 0.014 0.000 0.749 618 L CB -0.496 41.579 42.059 0.026 0.000 0.893 618 L HN 0.225 nan 8.230 nan 0.000 0.432 619 A N -0.244 122.604 122.820 0.046 0.000 1.972 619 A HA -0.072 4.250 4.320 0.004 0.000 0.219 619 A C 2.354 179.968 177.584 0.051 0.000 1.169 619 A CA 1.641 53.722 52.037 0.073 0.000 0.635 619 A CB -0.529 18.561 19.000 0.149 0.000 0.810 619 A HN 0.409 nan 8.150 nan 0.000 0.446 620 A N -1.168 121.668 122.820 0.028 0.000 2.195 620 A HA 0.488 4.810 4.320 0.004 0.000 0.210 620 A C 0.872 178.463 177.584 0.012 0.000 1.165 620 A CA 0.499 52.547 52.037 0.019 0.000 0.806 620 A CB -0.100 18.901 19.000 0.002 0.000 0.847 620 A HN 0.252 nan 8.150 nan 0.000 0.482 621 V N 0.000 119.920 119.914 0.011 0.000 2.409 621 V HA 0.000 4.122 4.120 0.004 0.000 0.244 621 V CA 0.000 62.305 62.300 0.008 0.000 1.235 621 V CB 0.000 31.825 31.823 0.004 0.000 1.184 621 V HN 0.000 nan 8.190 nan 0.000 0.556