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 1eaf_1_A DATA FIRST_RESID 395 DATA SEQUENCE IPPIPPVDFA KYGEIEEVPM TRLMQIGATN LHRSWLNVPH VTQFESADIT DATA SEQUENCE ELEAFRVAQK AVAKKAGVKL TVLPLLLKAC AYLLKELPDF NSSLAPSGQA DATA SEQUENCE LIRKKYVHIG FAVDTPDGLL VPVIRNVDQK SLLQLAAEAA ELAEKARSKK DATA SEQUENCE LGADAMQGAC FTISSLGHIG GTAFTPIVNA PEVAILGVSK ASMQPVWDGK DATA SEQUENCE AFQPRLMLPL SLSYDHRVIN GAAAARFTKR LGDLLADIRA ILL 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 395 I HA 0.000 nan 4.170 nan 0.000 0.288 395 I C 0.000 176.147 176.117 0.050 0.000 1.063 395 I CA 0.000 61.329 61.300 0.048 0.000 1.566 395 I CB 0.000 38.037 38.000 0.062 0.000 1.214 396 P HA 0.326 nan 4.420 nan 0.000 0.268 396 P C -2.440 174.891 177.300 0.052 0.000 1.204 396 P CA -0.671 62.455 63.100 0.043 0.000 0.768 396 P CB -0.176 31.547 31.700 0.038 0.000 0.842 397 P HA 0.257 nan 4.420 nan 0.000 0.279 397 P C -0.525 176.800 177.300 0.042 0.000 1.252 397 P CA -0.462 62.667 63.100 0.048 0.000 0.811 397 P CB 0.869 32.593 31.700 0.040 0.000 1.035 398 I N 2.283 122.880 120.570 0.044 0.000 2.471 398 I HA 0.148 4.319 4.170 0.001 0.000 0.286 398 I C -1.752 174.384 176.117 0.031 0.000 1.079 398 I CA -2.261 59.063 61.300 0.040 0.000 1.398 398 I CB -0.739 37.289 38.000 0.047 0.000 1.403 398 I HN 0.227 nan 8.210 nan 0.000 0.530 399 P HA 0.066 nan 4.420 nan 0.000 0.261 399 P C -2.243 175.049 177.300 -0.014 0.000 1.173 399 P CA -0.483 62.618 63.100 0.002 0.000 0.760 399 P CB -0.349 31.350 31.700 -0.002 0.000 0.783 400 P HA 0.128 nan 4.420 nan 0.000 0.275 400 P C -1.020 176.180 177.300 -0.167 0.000 1.228 400 P CA 0.060 63.111 63.100 -0.082 0.000 0.786 400 P CB 0.781 32.448 31.700 -0.056 0.000 0.927 401 V N 2.228 121.923 119.914 -0.365 0.000 2.656 401 V HA 0.158 4.278 4.120 0.001 0.000 0.307 401 V C 0.043 175.752 176.094 -0.641 0.000 1.051 401 V CA -0.537 61.453 62.300 -0.516 0.000 0.893 401 V CB 1.829 33.205 31.823 -0.745 0.000 0.999 401 V HN 0.520 nan 8.190 nan 0.000 0.426 402 D N 3.027 123.217 120.400 -0.351 0.000 2.416 402 D HA 0.191 4.832 4.640 0.001 0.000 0.240 402 D C 0.657 176.834 176.300 -0.204 0.000 1.250 402 D CA -0.062 53.792 54.000 -0.243 0.000 0.967 402 D CB 0.329 41.031 40.800 -0.163 0.000 1.059 402 D HN 0.355 nan 8.370 nan 0.000 0.512 403 F N 2.101 122.103 119.950 0.086 0.000 2.365 403 F HA -0.023 4.504 4.527 0.001 0.000 0.300 403 F C 2.466 178.334 175.800 0.114 0.000 1.090 403 F CA 0.674 58.772 58.000 0.164 0.000 1.408 403 F CB -0.516 38.548 39.000 0.107 0.000 1.060 403 F HN 0.494 nan 8.300 nan 0.000 0.534 404 A N -0.235 122.673 122.820 0.145 0.000 2.209 404 A HA -0.101 4.220 4.320 0.001 0.000 0.212 404 A C 2.099 179.645 177.584 -0.063 0.000 1.158 404 A CA 0.673 52.745 52.037 0.059 0.000 0.742 404 A CB -0.633 18.385 19.000 0.029 0.000 0.790 404 A HN 0.320 nan 8.150 nan 0.000 0.472 405 K N -1.324 118.929 120.400 -0.245 0.000 2.362 405 K HA -0.095 4.225 4.320 0.001 0.000 0.200 405 K C 0.401 176.680 176.600 -0.535 0.000 1.046 405 K CA 1.133 57.133 56.287 -0.478 0.000 0.952 405 K CB -0.167 31.837 32.500 -0.827 0.000 0.753 405 K HN 0.696 nan 8.250 nan 0.000 0.466 406 Y N -0.295 120.037 120.300 0.053 0.000 2.467 406 Y HA 0.261 4.811 4.550 0.001 0.000 0.250 406 Y C 1.032 176.957 175.900 0.042 0.000 1.155 406 Y CA -0.115 58.016 58.100 0.050 0.000 1.249 406 Y CB 1.274 39.780 38.460 0.075 0.000 1.146 406 Y HN 0.079 nan 8.280 nan 0.000 0.524 407 G N -0.544 108.330 108.800 0.123 0.000 2.356 407 G HA2 -0.013 3.947 3.960 0.001 0.000 0.288 407 G HA3 -0.013 3.947 3.960 0.001 0.000 0.288 407 G C -1.521 173.422 174.900 0.071 0.000 1.302 407 G CA -1.138 44.013 45.100 0.086 0.000 0.887 407 G HN -0.151 nan 8.290 nan 0.000 0.521 408 E N 0.099 120.331 120.200 0.052 0.000 2.338 408 E HA 0.478 4.828 4.350 0.001 0.000 0.272 408 E C 0.138 176.767 176.600 0.047 0.000 1.029 408 E CA 0.035 56.460 56.400 0.041 0.000 0.872 408 E CB 1.111 30.827 29.700 0.027 0.000 1.015 408 E HN 0.587 nan 8.360 nan 0.000 0.417 409 I N -0.781 119.818 120.570 0.049 0.000 3.108 409 I HA 0.601 4.772 4.170 0.001 0.000 0.312 409 I C -0.648 175.487 176.117 0.030 0.000 1.095 409 I CA -0.876 60.453 61.300 0.047 0.000 1.000 409 I CB 2.357 40.411 38.000 0.090 0.000 1.229 409 I HN 0.352 nan 8.210 nan 0.000 0.454 410 E N 2.410 122.622 120.200 0.019 0.000 2.291 410 E HA 0.278 4.628 4.350 0.001 0.000 0.276 410 E C -1.724 174.882 176.600 0.010 0.000 0.896 410 E CA -0.545 55.862 56.400 0.012 0.000 0.774 410 E CB 2.319 32.020 29.700 0.002 0.000 1.227 410 E HN 0.760 nan 8.360 nan 0.000 0.413 411 E N 3.517 123.726 120.200 0.015 0.000 2.174 411 E HA 0.396 4.747 4.350 0.001 0.000 0.282 411 E C -0.902 175.702 176.600 0.007 0.000 0.992 411 E CA -0.776 55.633 56.400 0.016 0.000 0.803 411 E CB 1.672 31.388 29.700 0.026 0.000 1.090 411 E HN 0.390 nan 8.360 nan 0.000 0.396 412 V N 2.145 122.059 119.914 0.000 0.000 2.735 412 V HA 0.701 4.821 4.120 0.001 0.000 0.310 412 V C -2.572 173.521 176.094 -0.002 0.000 1.061 412 V CA -1.781 60.518 62.300 -0.002 0.000 0.913 412 V CB 1.212 33.030 31.823 -0.009 0.000 1.005 412 V HN 0.600 nan 8.190 nan 0.000 0.428 413 P HA 0.572 nan 4.420 nan 0.000 0.282 413 P C -0.709 176.590 177.300 -0.002 0.000 1.259 413 P CA -0.770 62.331 63.100 0.001 0.000 0.826 413 P CB 0.898 32.600 31.700 0.003 0.000 1.064 414 M N 0.954 120.554 119.600 -0.001 0.000 2.277 414 M HA 0.215 4.696 4.480 0.001 0.000 0.350 414 M C 0.831 177.130 176.300 -0.001 0.000 1.180 414 M CA -0.361 54.937 55.300 -0.003 0.000 1.103 414 M CB 1.274 33.872 32.600 -0.003 0.000 1.577 414 M HN 0.520 nan 8.290 nan 0.000 0.459 415 T N 0.141 114.693 114.554 -0.002 0.000 2.802 415 T HA 0.255 4.605 4.350 0.001 0.000 0.305 415 T C 1.375 176.076 174.700 0.001 0.000 1.053 415 T CA 0.035 62.135 62.100 -0.001 0.000 1.058 415 T CB 0.795 69.662 68.868 -0.002 0.000 0.988 415 T HN 0.850 nan 8.240 nan 0.000 0.539 416 R N 0.643 121.145 120.500 0.003 0.000 2.105 416 R HA 0.061 4.402 4.340 0.001 0.000 0.239 416 R C 2.506 178.808 176.300 0.004 0.000 1.135 416 R CA 1.795 57.897 56.100 0.004 0.000 0.967 416 R CB -1.710 28.593 30.300 0.004 0.000 0.861 416 R HN 0.813 nan 8.270 nan 0.000 0.442 417 L N -0.394 120.830 121.223 0.002 0.000 2.046 417 L HA -0.147 4.194 4.340 0.001 0.000 0.208 417 L C 2.817 179.688 176.870 0.002 0.000 1.077 417 L CA 1.937 56.778 54.840 0.001 0.000 0.747 417 L CB -0.227 41.831 42.059 -0.002 0.000 0.896 417 L HN 0.453 nan 8.230 nan 0.000 0.432 418 M N -1.159 118.441 119.600 -0.001 0.000 2.159 418 M HA -0.260 4.221 4.480 0.001 0.000 0.263 418 M C 2.177 178.478 176.300 0.002 0.000 1.063 418 M CA 1.743 57.042 55.300 -0.003 0.000 1.110 418 M CB -0.203 32.392 32.600 -0.007 0.000 1.374 418 M HN 0.332 nan 8.290 nan 0.000 0.411 419 Q N -0.026 119.777 119.800 0.006 0.000 2.123 419 Q HA -0.115 4.226 4.340 0.001 0.000 0.199 419 Q C 2.014 178.025 176.000 0.018 0.000 0.966 419 Q CA 0.943 56.753 55.803 0.012 0.000 0.845 419 Q CB 0.027 28.772 28.738 0.012 0.000 0.907 419 Q HN 0.442 nan 8.270 nan 0.000 0.439 420 I N 0.650 121.229 120.570 0.016 0.000 2.142 420 I HA -0.176 3.995 4.170 0.001 0.000 0.240 420 I C 2.379 178.511 176.117 0.024 0.000 1.078 420 I CA 1.769 63.081 61.300 0.019 0.000 1.343 420 I CB -1.839 36.170 38.000 0.014 0.000 1.046 420 I HN 0.249 nan 8.210 nan 0.000 0.405 421 G N 0.775 109.586 108.800 0.018 0.000 2.446 421 G HA2 -0.245 3.716 3.960 0.001 0.000 0.217 421 G HA3 -0.245 3.716 3.960 0.001 0.000 0.217 421 G C 1.879 176.795 174.900 0.026 0.000 1.168 421 G CA 1.368 46.480 45.100 0.020 0.000 0.771 421 G HN 0.509 nan 8.290 nan 0.000 0.551 422 A N 0.049 122.881 122.820 0.020 0.000 1.883 422 A HA -0.063 4.258 4.320 0.001 0.000 0.217 422 A C 2.539 180.163 177.584 0.067 0.000 1.186 422 A CA 2.609 54.659 52.037 0.021 0.000 0.624 422 A CB -1.043 17.963 19.000 0.011 0.000 0.822 422 A HN 0.321 nan 8.150 nan 0.000 0.444 423 T N 0.640 115.235 114.554 0.069 0.000 2.777 423 T HA -0.120 4.231 4.350 0.001 0.000 0.266 423 T C 1.819 176.574 174.700 0.092 0.000 1.040 423 T CA 1.483 63.635 62.100 0.087 0.000 1.141 423 T CB -0.406 68.496 68.868 0.056 0.000 0.868 423 T HN 0.540 nan 8.240 nan 0.000 0.444 424 N N 1.361 120.104 118.700 0.072 0.000 2.188 424 N HA 0.041 4.782 4.740 0.001 0.000 0.184 424 N C 1.890 177.466 175.510 0.109 0.000 1.018 424 N CA 0.749 53.844 53.050 0.076 0.000 0.858 424 N CB -0.549 37.972 38.487 0.058 0.000 0.989 424 N HN 0.338 nan 8.380 nan 0.000 0.426 425 L N 0.099 121.387 121.223 0.108 0.000 2.046 425 L HA -0.160 4.180 4.340 0.001 0.000 0.208 425 L C 2.409 179.412 176.870 0.222 0.000 1.077 425 L CA 1.139 56.055 54.840 0.127 0.000 0.747 425 L CB -0.481 41.608 42.059 0.050 0.000 0.896 425 L HN 0.218 nan 8.230 nan 0.000 0.432 426 H N 0.183 119.300 119.070 0.079 0.000 2.423 426 H HA -0.093 4.464 4.556 0.001 0.000 0.297 426 H C 2.340 177.770 175.328 0.170 0.000 1.075 426 H CA 1.356 57.478 56.048 0.123 0.000 1.342 426 H CB 0.104 29.908 29.762 0.071 0.000 1.395 426 H HN 0.104 nan 8.280 nan 0.000 0.530 427 R N -0.367 120.235 120.500 0.170 0.000 2.066 427 R HA -0.083 4.258 4.340 0.001 0.000 0.232 427 R C 2.375 178.750 176.300 0.125 0.000 1.131 427 R CA 1.388 57.537 56.100 0.081 0.000 0.955 427 R CB 0.067 30.402 30.300 0.059 0.000 0.851 427 R HN 0.234 nan 8.270 nan 0.000 0.432 428 S N 0.318 116.123 115.700 0.175 0.000 2.359 428 S HA -0.202 4.269 4.470 0.001 0.000 0.224 428 S C 1.355 176.145 174.600 0.315 0.000 1.035 428 S CA 1.252 59.575 58.200 0.206 0.000 1.018 428 S CB -0.511 62.828 63.200 0.231 0.000 0.876 428 S HN 0.536 nan 8.310 nan 0.000 0.448 429 W N 2.074 123.474 121.300 0.166 0.000 2.321 429 W HA -0.150 4.510 4.660 0.001 0.000 0.306 429 W C 1.458 178.060 176.519 0.138 0.000 1.217 429 W CA 1.189 58.620 57.345 0.144 0.000 1.257 429 W CB -0.297 29.233 29.460 0.117 0.000 1.145 429 W HN 0.288 nan 8.180 nan 0.000 0.509 430 L N 0.189 121.485 121.223 0.122 0.000 2.270 430 L HA -0.127 4.214 4.340 0.001 0.000 0.210 430 L C 1.784 178.615 176.870 -0.064 0.000 1.104 430 L CA 1.113 55.929 54.840 -0.039 0.000 0.804 430 L CB -0.796 41.261 42.059 -0.005 0.000 0.937 430 L HN -0.058 nan 8.230 nan 0.000 0.450 431 N N -1.091 117.599 118.700 -0.016 0.000 2.333 431 N HA -0.010 4.731 4.740 0.001 0.000 0.178 431 N C 0.068 175.539 175.510 -0.064 0.000 1.018 431 N CA 0.291 53.320 53.050 -0.035 0.000 0.882 431 N CB 0.500 38.979 38.487 -0.013 0.000 0.984 431 N HN -0.059 nan 8.380 nan 0.000 0.434 432 V N 2.895 122.769 119.914 -0.067 0.000 2.333 432 V HA 0.289 4.410 4.120 0.001 0.000 0.274 432 V C -2.335 173.654 176.094 -0.175 0.000 1.028 432 V CA -1.871 60.329 62.300 -0.167 0.000 0.851 432 V CB 1.209 32.851 31.823 -0.302 0.000 1.000 432 V HN 0.024 nan 8.190 nan 0.000 0.456 433 P HA 0.186 nan 4.420 nan 0.000 0.268 433 P C -0.584 176.612 177.300 -0.173 0.000 1.282 433 P CA -0.044 62.967 63.100 -0.150 0.000 0.880 433 P CB -0.132 31.491 31.700 -0.128 0.000 0.971 434 H N 1.045 119.974 119.070 -0.235 0.000 2.548 434 H HA 0.404 4.961 4.556 0.001 0.000 0.331 434 H C 0.294 175.437 175.328 -0.309 0.000 1.093 434 H CA -0.231 55.670 56.048 -0.246 0.000 1.367 434 H CB 0.701 30.361 29.762 -0.170 0.000 1.455 434 H HN 0.091 nan 8.280 nan 0.000 0.519 435 V N 3.003 122.623 119.914 -0.490 0.000 2.823 435 V HA 0.352 4.473 4.120 0.001 0.000 0.312 435 V C -0.018 175.742 176.094 -0.558 0.000 1.072 435 V CA -0.809 61.169 62.300 -0.537 0.000 0.937 435 V CB 2.380 33.752 31.823 -0.752 0.000 1.013 435 V HN 0.819 nan 8.190 nan 0.000 0.430 436 T N 3.344 117.694 114.554 -0.340 0.000 2.797 436 T HA 0.486 4.837 4.350 0.001 0.000 0.279 436 T C -0.639 173.780 174.700 -0.468 0.000 0.991 436 T CA -0.355 61.490 62.100 -0.425 0.000 0.979 436 T CB 1.439 69.970 68.868 -0.561 0.000 0.943 436 T HN 0.640 nan 8.240 nan 0.000 0.444 437 Q N 2.791 122.411 119.800 -0.300 0.000 2.325 437 Q HA 0.554 4.895 4.340 0.001 0.000 0.262 437 Q C -1.688 174.137 176.000 -0.292 0.000 0.968 437 Q CA -0.501 55.209 55.803 -0.156 0.000 0.877 437 Q CB 0.322 29.125 28.738 0.108 0.000 1.253 437 Q HN 0.507 nan 8.270 nan 0.000 0.448 438 F N 2.089 122.090 119.950 0.086 0.000 2.399 438 F HA 0.699 5.227 4.527 0.001 0.000 0.328 438 F C 0.368 176.212 175.800 0.073 0.000 1.084 438 F CA -0.636 57.405 58.000 0.069 0.000 1.053 438 F CB 1.650 40.684 39.000 0.057 0.000 1.209 438 F HN 0.568 nan 8.300 nan 0.000 0.502 439 E N -0.038 120.311 120.200 0.248 0.000 2.407 439 E HA 0.539 4.890 4.350 0.001 0.000 0.279 439 E C -1.787 174.897 176.600 0.141 0.000 1.012 439 E CA -0.598 55.899 56.400 0.161 0.000 0.800 439 E CB 1.974 31.748 29.700 0.123 0.000 1.276 439 E HN 0.396 nan 8.360 nan 0.000 0.452 440 S N 0.819 116.583 115.700 0.107 0.000 2.502 440 S HA 0.876 5.347 4.470 0.001 0.000 0.304 440 S C -1.108 173.536 174.600 0.074 0.000 1.097 440 S CA -0.296 57.959 58.200 0.092 0.000 1.045 440 S CB 1.498 64.747 63.200 0.081 0.000 1.019 440 S HN 0.641 nan 8.310 nan 0.000 0.481 441 A N 2.059 124.919 122.820 0.068 0.000 2.317 441 A HA 0.580 4.901 4.320 0.001 0.000 0.327 441 A C -0.551 177.060 177.584 0.046 0.000 1.178 441 A CA -0.655 51.411 52.037 0.048 0.000 0.817 441 A CB 0.559 19.585 19.000 0.042 0.000 1.189 441 A HN 0.682 nan 8.150 nan 0.000 0.489 442 D N 2.474 122.896 120.400 0.036 0.000 2.336 442 D HA 0.253 4.893 4.640 0.001 0.000 0.249 442 D C 0.464 176.781 176.300 0.028 0.000 1.213 442 D CA -0.159 53.863 54.000 0.036 0.000 0.870 442 D CB 0.391 41.211 40.800 0.032 0.000 1.076 442 D HN 0.469 nan 8.370 nan 0.000 0.483 443 I N 0.819 121.411 120.570 0.036 0.000 3.816 443 I HA 0.171 4.342 4.170 0.001 0.000 0.334 443 I C 1.075 177.215 176.117 0.038 0.000 1.551 443 I CA -0.591 60.730 61.300 0.035 0.000 1.153 443 I CB 0.305 38.331 38.000 0.044 0.000 1.197 443 I HN -0.001 nan 8.210 nan 0.000 0.439 444 T N 0.876 115.450 114.554 0.033 0.000 2.684 444 T HA -0.124 4.227 4.350 0.001 0.000 0.267 444 T C 1.705 176.427 174.700 0.037 0.000 1.036 444 T CA 1.864 63.985 62.100 0.034 0.000 1.148 444 T CB -0.110 68.775 68.868 0.029 0.000 0.863 444 T HN 0.441 nan 8.240 nan 0.000 0.436 445 E N 0.926 121.144 120.200 0.030 0.000 2.107 445 E HA 0.068 4.418 4.350 0.001 0.000 0.191 445 E C 2.261 178.902 176.600 0.068 0.000 0.982 445 E CA 0.245 56.667 56.400 0.036 0.000 0.809 445 E CB -0.534 29.171 29.700 0.008 0.000 0.756 445 E HN 0.311 nan 8.360 nan 0.000 0.459 446 L N 1.220 122.478 121.223 0.059 0.000 2.083 446 L HA -0.184 4.157 4.340 0.001 0.000 0.209 446 L C 2.249 179.205 176.870 0.142 0.000 1.083 446 L CA 1.650 56.549 54.840 0.098 0.000 0.752 446 L CB -0.242 41.849 42.059 0.053 0.000 0.899 446 L HN 0.066 nan 8.230 nan 0.000 0.433 447 E N 0.252 120.506 120.200 0.091 0.000 2.072 447 E HA -0.155 4.196 4.350 0.001 0.000 0.191 447 E C 2.079 178.720 176.600 0.069 0.000 0.985 447 E CA 1.600 58.043 56.400 0.072 0.000 0.801 447 E CB -0.128 29.603 29.700 0.051 0.000 0.750 447 E HN 0.462 nan 8.360 nan 0.000 0.452 448 A N 0.107 122.974 122.820 0.077 0.000 1.883 448 A HA -0.166 4.154 4.320 0.001 0.000 0.217 448 A C 2.226 179.871 177.584 0.101 0.000 1.186 448 A CA 1.566 53.645 52.037 0.070 0.000 0.624 448 A CB -1.058 17.983 19.000 0.069 0.000 0.822 448 A HN 0.463 nan 8.150 nan 0.000 0.444 449 F N 0.469 120.415 119.950 -0.007 0.000 2.069 449 F HA -0.177 4.350 4.527 0.001 0.000 0.298 449 F C 2.363 178.158 175.800 -0.008 0.000 1.113 449 F CA 2.091 60.085 58.000 -0.010 0.000 1.214 449 F CB -0.406 38.585 39.000 -0.014 0.000 0.978 449 F HN 0.131 nan 8.300 nan 0.000 0.474 450 R N -0.065 120.386 120.500 -0.081 0.000 2.091 450 R HA -0.160 4.180 4.340 0.001 0.000 0.238 450 R C 2.216 178.403 176.300 -0.190 0.000 1.136 450 R CA 1.918 57.903 56.100 -0.191 0.000 0.959 450 R CB -0.733 29.555 30.300 -0.022 0.000 0.856 450 R HN 0.315 nan 8.270 nan 0.000 0.437 451 V N 0.411 120.264 119.914 -0.101 0.000 2.307 451 V HA -0.189 3.932 4.120 0.001 0.000 0.245 451 V C 2.334 178.369 176.094 -0.099 0.000 1.045 451 V CA 1.853 64.107 62.300 -0.076 0.000 1.024 451 V CB -0.578 31.227 31.823 -0.030 0.000 0.651 451 V HN 0.463 nan 8.190 nan 0.000 0.449 452 A N -0.896 121.864 122.820 -0.101 0.000 2.076 452 A HA -0.201 4.119 4.320 0.001 0.000 0.220 452 A C 1.899 179.387 177.584 -0.160 0.000 1.160 452 A CA 1.265 53.244 52.037 -0.097 0.000 0.653 452 A CB -0.290 18.680 19.000 -0.050 0.000 0.801 452 A HN 0.555 nan 8.150 nan 0.000 0.455 453 Q N -0.998 118.630 119.800 -0.286 0.000 2.280 453 Q HA 0.108 4.448 4.340 0.001 0.000 0.202 453 Q C 1.918 177.809 176.000 -0.182 0.000 0.903 453 Q CA 0.853 56.487 55.803 -0.281 0.000 0.948 453 Q CB -0.499 27.952 28.738 -0.478 0.000 1.058 453 Q HN 0.783 nan 8.270 nan 0.000 0.493 454 K N 0.984 121.302 120.400 -0.136 0.000 2.074 454 K HA -0.090 4.230 4.320 0.001 0.000 0.209 454 K C 2.025 178.582 176.600 -0.071 0.000 1.048 454 K CA 1.712 57.944 56.287 -0.093 0.000 0.926 454 K CB -0.921 31.538 32.500 -0.068 0.000 0.713 454 K HN 0.332 nan 8.250 nan 0.000 0.444 455 A N 0.420 123.202 122.820 -0.063 0.000 1.929 455 A HA 0.112 4.433 4.320 0.001 0.000 0.216 455 A C 2.581 180.138 177.584 -0.045 0.000 1.176 455 A CA 1.533 53.543 52.037 -0.046 0.000 0.628 455 A CB -0.305 18.672 19.000 -0.037 0.000 0.816 455 A HN 0.319 nan 8.150 nan 0.000 0.444 456 V N 0.040 119.921 119.914 -0.055 0.000 2.407 456 V HA -0.250 3.871 4.120 0.001 0.000 0.248 456 V C 3.020 179.087 176.094 -0.046 0.000 1.055 456 V CA 1.860 64.132 62.300 -0.047 0.000 1.049 456 V CB -1.284 30.506 31.823 -0.054 0.000 0.662 456 V HN 0.598 nan 8.190 nan 0.000 0.455 457 A N 0.466 123.249 122.820 -0.062 0.000 1.877 457 A HA -0.216 4.105 4.320 0.001 0.000 0.216 457 A C 2.514 180.075 177.584 -0.038 0.000 1.186 457 A CA 2.747 54.751 52.037 -0.054 0.000 0.620 457 A CB -0.827 18.131 19.000 -0.070 0.000 0.822 457 A HN 0.517 nan 8.150 nan 0.000 0.443 458 K N -0.778 119.599 120.400 -0.038 0.000 2.044 458 K HA -0.180 4.140 4.320 0.001 0.000 0.210 458 K C 2.397 178.984 176.600 -0.022 0.000 1.049 458 K CA 2.917 59.187 56.287 -0.028 0.000 0.927 458 K CB -1.660 30.823 32.500 -0.027 0.000 0.713 458 K HN 0.806 nan 8.250 nan 0.000 0.443 459 K N 0.305 120.692 120.400 -0.022 0.000 2.057 459 K HA 0.299 4.620 4.320 0.001 0.000 0.207 459 K C 2.588 179.180 176.600 -0.013 0.000 1.049 459 K CA 1.759 58.037 56.287 -0.016 0.000 0.931 459 K CB -1.160 31.331 32.500 -0.015 0.000 0.714 459 K HN 0.898 nan 8.250 nan 0.000 0.440 460 A N -0.580 122.231 122.820 -0.015 0.000 2.209 460 A HA 0.401 4.722 4.320 0.001 0.000 0.212 460 A C 2.215 179.792 177.584 -0.011 0.000 1.158 460 A CA 1.256 53.287 52.037 -0.011 0.000 0.742 460 A CB -0.853 18.140 19.000 -0.012 0.000 0.790 460 A HN 1.688 nan 8.150 nan 0.000 0.472 461 G N -1.186 107.606 108.800 -0.013 0.000 2.155 461 G HA2 -0.187 3.774 3.960 0.001 0.000 0.257 461 G HA3 -0.187 3.774 3.960 0.001 0.000 0.257 461 G C 0.425 175.316 174.900 -0.014 0.000 0.983 461 G CA 0.863 45.956 45.100 -0.012 0.000 0.676 461 G HN 1.758 nan 8.290 nan 0.000 0.528 462 V N -2.960 116.943 119.914 -0.018 0.000 2.834 462 V HA 0.880 5.001 4.120 0.001 0.000 0.313 462 V C 0.276 176.353 176.094 -0.028 0.000 1.060 462 V CA -1.045 61.242 62.300 -0.021 0.000 0.989 462 V CB 1.891 33.702 31.823 -0.020 0.000 1.041 462 V HN 0.428 nan 8.190 nan 0.000 0.459 463 K N 2.075 122.456 120.400 -0.031 0.000 2.159 463 K HA 0.638 4.959 4.320 0.001 0.000 0.266 463 K C -1.080 175.494 176.600 -0.043 0.000 0.975 463 K CA -0.801 55.464 56.287 -0.036 0.000 0.865 463 K CB 1.581 34.061 32.500 -0.033 0.000 1.087 463 K HN 0.800 nan 8.250 nan 0.000 0.446 464 L N 5.125 126.318 121.223 -0.050 0.000 2.272 464 L HA 0.316 4.657 4.340 0.001 0.000 0.284 464 L C -0.196 176.651 176.870 -0.040 0.000 1.045 464 L CA 0.195 55.005 54.840 -0.050 0.000 0.842 464 L CB 0.689 42.702 42.059 -0.075 0.000 1.224 464 L HN 0.898 nan 8.230 nan 0.000 0.430 465 T N 0.607 115.141 114.554 -0.034 0.000 2.893 465 T HA 0.224 4.575 4.350 0.001 0.000 0.281 465 T C 0.979 175.679 174.700 -0.001 0.000 1.027 465 T CA 0.122 62.210 62.100 -0.020 0.000 0.953 465 T CB 0.885 69.733 68.868 -0.033 0.000 1.434 465 T HN 0.232 nan 8.240 nan 0.000 0.597 466 V N 0.207 120.132 119.914 0.018 0.000 2.871 466 V HA 0.101 4.222 4.120 0.001 0.000 0.256 466 V C 2.314 178.425 176.094 0.029 0.000 1.082 466 V CA 0.923 63.246 62.300 0.038 0.000 1.105 466 V CB -1.068 30.790 31.823 0.058 0.000 0.713 466 V HN 0.784 nan 8.190 nan 0.000 0.473 467 L N 1.206 122.429 121.223 -0.001 0.000 1.990 467 L HA -0.094 4.247 4.340 0.001 0.000 0.213 467 L C 0.148 177.000 176.870 -0.031 0.000 1.072 467 L CA 2.625 57.447 54.840 -0.030 0.000 0.755 467 L CB -1.606 40.372 42.059 -0.134 0.000 0.889 467 L HN 0.369 nan 8.230 nan 0.000 0.432 468 P HA -0.182 nan 4.420 nan 0.000 0.218 468 P C 1.894 179.209 177.300 0.025 0.000 1.149 468 P CA 1.432 64.525 63.100 -0.011 0.000 0.817 468 P CB 0.049 31.743 31.700 -0.011 0.000 0.785 469 L N -1.443 119.802 121.223 0.037 0.000 2.056 469 L HA -0.131 4.210 4.340 0.001 0.000 0.207 469 L C 2.608 179.500 176.870 0.037 0.000 1.078 469 L CA 0.898 55.766 54.840 0.046 0.000 0.749 469 L CB -1.025 41.074 42.059 0.066 0.000 0.901 469 L HN -0.084 nan 8.230 nan 0.000 0.433 470 L N -0.523 120.730 121.223 0.051 0.000 2.027 470 L HA -0.176 4.164 4.340 0.001 0.000 0.206 470 L C 2.358 179.282 176.870 0.091 0.000 1.074 470 L CA 1.707 56.593 54.840 0.076 0.000 0.745 470 L CB -0.827 41.293 42.059 0.103 0.000 0.898 470 L HN 0.151 nan 8.230 nan 0.000 0.433 471 L N -0.965 120.309 121.223 0.086 0.000 1.989 471 L HA -0.277 4.064 4.340 0.001 0.000 0.211 471 L C 2.680 179.597 176.870 0.080 0.000 1.071 471 L CA 1.396 56.297 54.840 0.102 0.000 0.749 471 L CB -0.584 41.519 42.059 0.074 0.000 0.890 471 L HN 0.231 nan 8.230 nan 0.000 0.431 472 K N -0.170 120.263 120.400 0.055 0.000 2.032 472 K HA -0.189 4.132 4.320 0.001 0.000 0.209 472 K C 2.149 178.771 176.600 0.036 0.000 1.048 472 K CA 1.586 57.901 56.287 0.046 0.000 0.927 472 K CB -0.228 32.287 32.500 0.026 0.000 0.712 472 K HN 0.316 nan 8.250 nan 0.000 0.441 473 A N 0.785 123.607 122.820 0.003 0.000 1.902 473 A HA -0.178 4.143 4.320 0.001 0.000 0.217 473 A C 2.551 180.121 177.584 -0.023 0.000 1.181 473 A CA 1.610 53.626 52.037 -0.034 0.000 0.623 473 A CB -0.895 18.068 19.000 -0.062 0.000 0.818 473 A HN 0.428 nan 8.150 nan 0.000 0.443 474 C N -1.055 118.238 119.300 -0.012 0.000 2.440 474 C HA 0.099 4.560 4.460 0.001 0.000 0.278 474 C C 3.308 178.249 174.990 -0.083 0.000 1.295 474 C CA 0.665 59.640 59.018 -0.072 0.000 1.738 474 C CB -1.296 26.445 27.740 0.002 0.000 1.987 474 C HN 0.700 nan 8.230 nan 0.000 0.492 475 A N -0.736 122.086 122.820 0.003 0.000 1.933 475 A HA -0.227 4.094 4.320 0.001 0.000 0.218 475 A C 1.975 179.566 177.584 0.012 0.000 1.175 475 A CA 1.728 53.773 52.037 0.014 0.000 0.628 475 A CB -0.950 18.088 19.000 0.064 0.000 0.814 475 A HN 0.685 nan 8.150 nan 0.000 0.444 476 Y N 0.291 120.539 120.300 -0.086 0.000 2.181 476 Y HA -0.137 4.414 4.550 0.001 0.000 0.288 476 Y C 1.943 177.761 175.900 -0.137 0.000 1.146 476 Y CA 1.882 59.924 58.100 -0.097 0.000 1.164 476 Y CB -0.187 38.213 38.460 -0.099 0.000 0.982 476 Y HN 0.209 nan 8.280 nan 0.000 0.515 477 L N -0.883 120.300 121.223 -0.067 0.000 2.156 477 L HA -0.189 4.151 4.340 0.001 0.000 0.208 477 L C 2.068 178.831 176.870 -0.179 0.000 1.095 477 L CA 0.303 54.999 54.840 -0.240 0.000 0.770 477 L CB -0.440 41.281 42.059 -0.564 0.000 0.914 477 L HN 0.274 nan 8.230 nan 0.000 0.439 478 L N 0.006 121.153 121.223 -0.125 0.000 2.191 478 L HA -0.194 4.147 4.340 0.001 0.000 0.212 478 L C 2.350 179.173 176.870 -0.080 0.000 1.103 478 L CA 1.712 56.512 54.840 -0.066 0.000 0.769 478 L CB -0.804 41.187 42.059 -0.115 0.000 0.908 478 L HN 0.206 nan 8.230 nan 0.000 0.438 479 K N -0.927 119.387 120.400 -0.144 0.000 2.186 479 K HA -0.113 4.208 4.320 0.001 0.000 0.202 479 K C 1.943 178.434 176.600 -0.183 0.000 1.052 479 K CA 0.724 56.914 56.287 -0.161 0.000 0.965 479 K CB 0.040 32.420 32.500 -0.201 0.000 0.746 479 K HN 0.273 nan 8.250 nan 0.000 0.457 480 E N 0.808 120.859 120.200 -0.248 0.000 2.152 480 E HA -0.073 4.278 4.350 0.001 0.000 0.192 480 E C -0.080 176.469 176.600 -0.084 0.000 0.983 480 E CA 0.649 56.925 56.400 -0.207 0.000 0.818 480 E CB 0.356 29.892 29.700 -0.274 0.000 0.758 480 E HN 0.154 nan 8.360 nan 0.000 0.467 481 L N 2.201 123.413 121.223 -0.018 0.000 2.502 481 L HA 0.289 4.630 4.340 0.001 0.000 0.247 481 L C -1.868 175.101 176.870 0.165 0.000 1.180 481 L CA -1.412 53.494 54.840 0.111 0.000 0.956 481 L CB 1.332 43.512 42.059 0.201 0.000 1.282 481 L HN -0.015 nan 8.230 nan 0.000 0.470 482 P HA -0.191 nan 4.420 nan 0.000 0.218 482 P C 0.496 177.812 177.300 0.028 0.000 1.146 482 P CA 1.172 64.285 63.100 0.022 0.000 0.813 482 P CB 0.466 32.154 31.700 -0.020 0.000 0.778 483 D N -0.880 119.538 120.400 0.030 0.000 2.264 483 D HA -0.079 4.562 4.640 0.001 0.000 0.208 483 D C 1.591 177.788 176.300 -0.172 0.000 0.966 483 D CA 0.777 54.723 54.000 -0.090 0.000 0.864 483 D CB -0.767 39.927 40.800 -0.176 0.000 0.933 483 D HN 0.249 nan 8.370 nan 0.000 0.499 484 F N 0.255 120.166 119.950 -0.065 0.000 2.558 484 F HA 0.012 4.540 4.527 0.001 0.000 0.298 484 F C 1.393 177.165 175.800 -0.047 0.000 1.119 484 F CA 0.279 58.228 58.000 -0.085 0.000 1.451 484 F CB -0.064 38.838 39.000 -0.163 0.000 1.091 484 F HN -0.183 nan 8.300 nan 0.000 0.563 485 N N 0.617 119.368 118.700 0.085 0.000 3.131 485 N HA 0.109 4.850 4.740 0.001 0.000 0.312 485 N C -0.699 174.767 175.510 -0.073 0.000 1.433 485 N CA -0.064 52.980 53.050 -0.010 0.000 1.141 485 N CB -0.115 38.333 38.487 -0.065 0.000 1.431 485 N HN 0.132 nan 8.380 nan 0.000 0.523 486 S N -1.632 114.037 115.700 -0.052 0.000 2.656 486 S HA 0.739 5.210 4.470 0.001 0.000 0.273 486 S C -0.969 173.602 174.600 -0.047 0.000 1.168 486 S CA -0.700 57.457 58.200 -0.072 0.000 0.817 486 S CB 1.479 64.632 63.200 -0.078 0.000 1.146 486 S HN -0.026 nan 8.310 nan 0.000 0.475 487 S N 0.274 115.949 115.700 -0.041 0.000 2.569 487 S HA 0.646 5.117 4.470 0.001 0.000 0.280 487 S C -1.317 173.264 174.600 -0.031 0.000 1.111 487 S CA -0.649 57.535 58.200 -0.026 0.000 0.887 487 S CB 1.364 64.562 63.200 -0.004 0.000 1.095 487 S HN 0.805 nan 8.310 nan 0.000 0.476 488 L N 3.028 124.232 121.223 -0.031 0.000 2.367 488 L HA 0.568 4.909 4.340 0.001 0.000 0.275 488 L C 0.489 177.348 176.870 -0.019 0.000 1.129 488 L CA 0.125 54.947 54.840 -0.031 0.000 0.839 488 L CB 0.127 42.165 42.059 -0.036 0.000 1.133 488 L HN 0.826 nan 8.230 nan 0.000 0.453 489 A N 6.713 129.522 122.820 -0.017 0.000 2.445 489 A HA 0.365 4.686 4.320 0.001 0.000 0.242 489 A C -1.463 176.115 177.584 -0.010 0.000 1.075 489 A CA -0.755 51.276 52.037 -0.010 0.000 0.777 489 A CB -0.476 18.518 19.000 -0.010 0.000 1.013 489 A HN 0.811 nan 8.150 nan 0.000 0.493 490 P HA -0.192 nan 4.420 nan 0.000 0.217 490 P C 1.523 178.818 177.300 -0.009 0.000 1.148 490 P CA 1.970 65.067 63.100 -0.006 0.000 0.828 490 P CB -0.024 31.675 31.700 -0.001 0.000 0.783 491 S N -1.747 113.947 115.700 -0.010 0.000 2.442 491 S HA 0.032 4.503 4.470 0.001 0.000 0.236 491 S C 1.860 176.450 174.600 -0.016 0.000 1.007 491 S CA 0.893 59.086 58.200 -0.012 0.000 0.965 491 S CB -1.542 61.652 63.200 -0.011 0.000 0.773 491 S HN 0.332 nan 8.310 nan 0.000 0.504 492 G N -0.302 108.487 108.800 -0.019 0.000 2.148 492 G HA2 -0.204 3.757 3.960 0.001 0.000 0.254 492 G HA3 -0.204 3.757 3.960 0.001 0.000 0.254 492 G C 0.550 175.436 174.900 -0.024 0.000 0.981 492 G CA 0.824 45.910 45.100 -0.024 0.000 0.670 492 G HN 1.227 nan 8.290 nan 0.000 0.528 493 Q N -1.796 117.991 119.800 -0.021 0.000 2.149 493 Q HA 0.876 5.217 4.340 0.001 0.000 0.221 493 Q C 0.713 176.701 176.000 -0.020 0.000 0.807 493 Q CA 1.670 57.461 55.803 -0.021 0.000 1.000 493 Q CB 0.792 29.520 28.738 -0.017 0.000 1.157 493 Q HN 2.456 nan 8.270 nan 0.000 0.487 494 A N -0.219 122.588 122.820 -0.021 0.000 2.609 494 A HA 0.857 5.177 4.320 0.001 0.000 0.291 494 A C -1.407 176.161 177.584 -0.026 0.000 1.096 494 A CA -0.534 51.490 52.037 -0.022 0.000 0.684 494 A CB 1.133 20.123 19.000 -0.016 0.000 1.282 494 A HN 0.400 nan 8.150 nan 0.000 0.412 495 L N 0.843 122.048 121.223 -0.030 0.000 2.334 495 L HA 0.539 4.880 4.340 0.001 0.000 0.276 495 L C -0.896 175.956 176.870 -0.031 0.000 1.014 495 L CA -0.525 54.293 54.840 -0.037 0.000 0.815 495 L CB 1.732 43.762 42.059 -0.048 0.000 1.268 495 L HN 0.600 nan 8.230 nan 0.000 0.428 496 I N 3.008 123.560 120.570 -0.030 0.000 2.307 496 I HA 0.255 4.425 4.170 0.001 0.000 0.287 496 I C 0.210 176.297 176.117 -0.050 0.000 1.054 496 I CA -0.309 60.975 61.300 -0.026 0.000 1.218 496 I CB 0.766 38.761 38.000 -0.009 0.000 1.398 496 I HN 0.467 nan 8.210 nan 0.000 0.475 497 R N 5.771 126.238 120.500 -0.056 0.000 2.316 497 R HA 0.238 4.579 4.340 0.001 0.000 0.314 497 R C -0.405 175.821 176.300 -0.123 0.000 1.069 497 R CA -0.126 55.923 56.100 -0.083 0.000 0.959 497 R CB 0.577 30.838 30.300 -0.065 0.000 0.987 497 R HN 0.424 nan 8.270 nan 0.000 0.446 498 K N 2.785 123.050 120.400 -0.225 0.000 2.172 498 K HA 0.173 4.494 4.320 0.001 0.000 0.276 498 K C 0.330 176.703 176.600 -0.378 0.000 1.013 498 K CA -0.658 55.363 56.287 -0.443 0.000 0.913 498 K CB 1.299 33.316 32.500 -0.805 0.000 1.055 498 K HN 0.209 nan 8.250 nan 0.000 0.461 499 K N 2.004 122.255 120.400 -0.250 0.000 2.387 499 K HA 0.074 4.395 4.320 0.001 0.000 0.198 499 K C -0.066 176.509 176.600 -0.040 0.000 1.022 499 K CA 0.255 56.486 56.287 -0.094 0.000 1.128 499 K CB 0.045 32.555 32.500 0.017 0.000 0.853 499 K HN 0.525 nan 8.250 nan 0.000 0.523 500 Y N -2.699 117.536 120.300 -0.109 0.000 2.602 500 Y HA 0.676 5.227 4.550 0.001 0.000 0.330 500 Y C 0.008 175.784 175.900 -0.206 0.000 1.114 500 Y CA -1.679 56.321 58.100 -0.167 0.000 1.182 500 Y CB 0.949 39.234 38.460 -0.292 0.000 1.305 500 Y HN -0.331 nan 8.280 nan 0.000 0.502 501 V N 1.865 121.784 119.914 0.008 0.000 2.398 501 V HA 0.320 4.441 4.120 0.001 0.000 0.282 501 V C -1.136 175.083 176.094 0.209 0.000 1.014 501 V CA -0.634 61.680 62.300 0.023 0.000 0.838 501 V CB 0.185 32.035 31.823 0.045 0.000 1.018 501 V HN 0.907 nan 8.190 nan 0.000 0.432 502 H N 4.685 123.910 119.070 0.259 0.000 2.495 502 H HA 0.727 5.284 4.556 0.001 0.000 0.348 502 H C -0.777 174.686 175.328 0.226 0.000 1.113 502 H CA -0.864 55.323 56.048 0.231 0.000 1.195 502 H CB 2.515 32.422 29.762 0.241 0.000 1.521 502 H HN 0.454 nan 8.280 nan 0.000 0.509 503 I N 1.880 122.653 120.570 0.339 0.000 2.498 503 I HA 0.345 4.515 4.170 0.001 0.000 0.290 503 I C 0.500 176.801 176.117 0.306 0.000 1.032 503 I CA -0.713 60.790 61.300 0.337 0.000 1.073 503 I CB 2.161 40.372 38.000 0.351 0.000 1.251 503 I HN 0.670 nan 8.210 nan 0.000 0.426 504 G N 4.664 113.614 108.800 0.250 0.000 2.477 504 G HA2 0.687 4.647 3.960 0.001 0.000 0.304 504 G HA3 0.687 4.647 3.960 0.001 0.000 0.304 504 G C -1.145 173.900 174.900 0.242 0.000 1.175 504 G CA -0.291 44.911 45.100 0.170 0.000 0.907 504 G HN 0.544 nan 8.290 nan 0.000 0.509 505 F N -0.761 119.242 119.950 0.088 0.000 2.569 505 F HA 0.783 5.310 4.527 0.001 0.000 0.312 505 F C 0.022 175.865 175.800 0.072 0.000 1.109 505 F CA -1.947 56.104 58.000 0.085 0.000 0.919 505 F CB 1.239 40.293 39.000 0.090 0.000 1.211 505 F HN 0.675 nan 8.300 nan 0.000 0.446 506 A N 2.609 125.501 122.820 0.121 0.000 2.440 506 A HA 0.629 4.950 4.320 0.001 0.000 0.251 506 A C -0.756 176.880 177.584 0.086 0.000 1.089 506 A CA -0.423 51.645 52.037 0.051 0.000 0.779 506 A CB 0.423 19.487 19.000 0.107 0.000 1.022 506 A HN 0.830 nan 8.150 nan 0.000 0.492 507 V N 3.641 123.556 119.914 0.001 0.000 2.531 507 V HA 0.281 4.402 4.120 0.001 0.000 0.301 507 V C -0.927 175.184 176.094 0.029 0.000 1.034 507 V CA -0.813 61.511 62.300 0.040 0.000 0.865 507 V CB 1.927 33.742 31.823 -0.014 0.000 0.995 507 V HN 0.896 nan 8.190 nan 0.000 0.424 508 D N 3.309 123.740 120.400 0.052 0.000 2.317 508 D HA 0.476 5.117 4.640 0.001 0.000 0.234 508 D C 0.304 176.620 176.300 0.027 0.000 1.112 508 D CA 0.154 54.174 54.000 0.034 0.000 0.840 508 D CB 2.071 42.895 40.800 0.040 0.000 1.078 508 D HN 0.734 nan 8.370 nan 0.000 0.486 509 T N -0.610 113.951 114.554 0.012 0.000 2.949 509 T HA 0.501 4.852 4.350 0.001 0.000 0.287 509 T C -1.961 172.742 174.700 0.005 0.000 1.034 509 T CA -1.871 60.235 62.100 0.009 0.000 1.018 509 T CB 2.138 71.008 68.868 0.003 0.000 1.135 509 T HN -0.119 nan 8.240 nan 0.000 0.532 510 P HA 0.077 nan 4.420 nan 0.000 0.220 510 P C 0.501 177.800 177.300 -0.003 0.000 1.148 510 P CA 0.773 63.873 63.100 0.000 0.000 0.803 510 P CB 0.016 31.717 31.700 0.001 0.000 0.782 511 D N -1.364 119.035 120.400 -0.002 0.000 2.355 511 D HA 0.269 4.910 4.640 0.001 0.000 0.218 511 D C 1.106 177.404 176.300 -0.005 0.000 1.004 511 D CA 0.860 54.858 54.000 -0.004 0.000 0.880 511 D CB 0.084 40.883 40.800 -0.003 0.000 0.911 511 D HN 0.147 nan 8.370 nan 0.000 0.528 512 G N -0.580 108.217 108.800 -0.004 0.000 2.369 512 G HA2 0.114 4.074 3.960 0.001 0.000 0.307 512 G HA3 0.114 4.074 3.960 0.001 0.000 0.307 512 G C -1.862 173.035 174.900 -0.004 0.000 1.327 512 G CA -1.014 44.083 45.100 -0.005 0.000 0.963 512 G HN 0.125 nan 8.290 nan 0.000 0.590 513 L N 0.085 121.306 121.223 -0.004 0.000 2.305 513 L HA 0.853 5.194 4.340 0.001 0.000 0.281 513 L C -0.213 176.648 176.870 -0.015 0.000 1.085 513 L CA -0.450 54.388 54.840 -0.004 0.000 0.813 513 L CB 0.724 42.786 42.059 0.005 0.000 1.157 513 L HN 0.566 nan 8.230 nan 0.000 0.436 514 L N 5.159 126.362 121.223 -0.033 0.000 2.341 514 L HA 0.603 4.944 4.340 0.001 0.000 0.267 514 L C -0.927 175.882 176.870 -0.101 0.000 1.009 514 L CA -1.003 53.802 54.840 -0.058 0.000 0.819 514 L CB 2.314 44.333 42.059 -0.066 0.000 1.323 514 L HN 0.290 nan 8.230 nan 0.000 0.425 515 V N 2.624 122.468 119.914 -0.115 0.000 2.313 515 V HA 0.233 4.354 4.120 0.001 0.000 0.262 515 V C -2.145 173.814 176.094 -0.225 0.000 1.011 515 V CA -1.437 60.760 62.300 -0.172 0.000 0.858 515 V CB 0.733 32.514 31.823 -0.070 0.000 1.104 515 V HN 0.558 nan 8.190 nan 0.000 0.456 516 P HA 0.086 nan 4.420 nan 0.000 0.266 516 P C -0.391 176.785 177.300 -0.207 0.000 1.193 516 P CA 0.361 63.283 63.100 -0.297 0.000 0.770 516 P CB 1.257 32.742 31.700 -0.357 0.000 0.836 517 V N 4.304 124.196 119.914 -0.037 0.000 2.459 517 V HA 0.354 4.475 4.120 0.001 0.000 0.295 517 V C 0.598 176.761 176.094 0.115 0.000 1.029 517 V CA -0.630 61.711 62.300 0.068 0.000 0.874 517 V CB 1.438 33.299 31.823 0.063 0.000 0.985 517 V HN 0.364 nan 8.190 nan 0.000 0.438 518 I N 5.403 126.088 120.570 0.192 0.000 2.336 518 I HA 0.464 4.635 4.170 0.001 0.000 0.292 518 I C 0.247 176.435 176.117 0.119 0.000 0.991 518 I CA -0.594 60.798 61.300 0.154 0.000 1.227 518 I CB 1.072 39.191 38.000 0.200 0.000 1.366 518 I HN 0.441 nan 8.210 nan 0.000 0.466 519 R N 5.562 126.058 120.500 -0.007 0.000 2.441 519 R HA 0.243 4.584 4.340 0.001 0.000 0.284 519 R C 0.078 176.441 176.300 0.106 0.000 1.070 519 R CA -0.445 55.561 56.100 -0.156 0.000 1.047 519 R CB 0.360 30.433 30.300 -0.378 0.000 1.016 519 R HN 0.642 nan 8.270 nan 0.000 0.477 520 N N 0.690 119.611 118.700 0.368 0.000 2.714 520 N HA -0.157 4.584 4.740 0.001 0.000 0.253 520 N C 0.902 176.517 175.510 0.174 0.000 1.024 520 N CA 0.586 53.798 53.050 0.270 0.000 0.726 520 N CB -1.224 37.368 38.487 0.174 0.000 0.908 520 N HN 0.341 nan 8.380 nan 0.000 0.542 521 V N 0.600 120.626 119.914 0.187 0.000 2.392 521 V HA -0.263 3.858 4.120 0.001 0.000 0.249 521 V C 2.206 178.365 176.094 0.107 0.000 1.059 521 V CA 2.390 64.772 62.300 0.138 0.000 1.051 521 V CB -0.236 31.678 31.823 0.151 0.000 0.658 521 V HN 0.556 nan 8.190 nan 0.000 0.455 522 D N -0.371 120.092 120.400 0.106 0.000 2.378 522 D HA -0.214 4.427 4.640 0.001 0.000 0.222 522 D C 1.729 178.075 176.300 0.076 0.000 0.980 522 D CA 0.904 54.955 54.000 0.083 0.000 0.907 522 D CB -0.138 40.701 40.800 0.065 0.000 0.899 522 D HN 0.534 nan 8.370 nan 0.000 0.527 523 Q N -0.511 119.337 119.800 0.080 0.000 2.281 523 Q HA 0.172 4.513 4.340 0.001 0.000 0.215 523 Q C 0.101 176.136 176.000 0.059 0.000 0.867 523 Q CA 0.058 55.901 55.803 0.066 0.000 0.940 523 Q CB 0.863 29.643 28.738 0.069 0.000 1.111 523 Q HN 0.163 nan 8.270 nan 0.000 0.513 524 K N 0.491 120.928 120.400 0.062 0.000 2.166 524 K HA 0.376 4.696 4.320 0.001 0.000 0.245 524 K C -0.163 176.465 176.600 0.047 0.000 0.967 524 K CA -0.467 55.851 56.287 0.051 0.000 0.863 524 K CB 1.767 34.299 32.500 0.054 0.000 1.107 524 K HN -0.030 nan 8.250 nan 0.000 0.436 525 S N 0.630 116.354 115.700 0.040 0.000 2.681 525 S HA 0.223 4.694 4.470 0.001 0.000 0.270 525 S C 1.316 175.940 174.600 0.040 0.000 1.209 525 S CA -0.730 57.494 58.200 0.039 0.000 0.988 525 S CB 0.381 63.602 63.200 0.036 0.000 1.006 525 S HN 0.572 nan 8.310 nan 0.000 0.558 526 L N 0.087 121.340 121.223 0.049 0.000 2.083 526 L HA -0.068 4.273 4.340 0.001 0.000 0.209 526 L C 2.236 179.124 176.870 0.031 0.000 1.083 526 L CA 1.112 55.982 54.840 0.051 0.000 0.752 526 L CB -0.704 41.410 42.059 0.091 0.000 0.899 526 L HN 0.657 nan 8.230 nan 0.000 0.433 527 L N -1.094 120.145 121.223 0.027 0.000 2.240 527 L HA -0.112 4.229 4.340 0.001 0.000 0.211 527 L C 2.578 179.453 176.870 0.009 0.000 1.106 527 L CA 0.679 55.525 54.840 0.011 0.000 0.793 527 L CB -0.356 41.707 42.059 0.008 0.000 0.927 527 L HN 0.330 nan 8.230 nan 0.000 0.446 528 Q N 0.238 120.049 119.800 0.018 0.000 2.050 528 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 528 Q C 2.362 178.372 176.000 0.018 0.000 0.980 528 Q CA 1.336 57.151 55.803 0.019 0.000 0.840 528 Q CB -0.136 28.618 28.738 0.027 0.000 0.898 528 Q HN 0.477 nan 8.270 nan 0.000 0.424 529 L N 0.221 121.455 121.223 0.018 0.000 2.083 529 L HA -0.187 4.154 4.340 0.001 0.000 0.209 529 L C 2.520 179.376 176.870 -0.022 0.000 1.083 529 L CA 0.926 55.771 54.840 0.008 0.000 0.752 529 L CB -0.602 41.465 42.059 0.013 0.000 0.899 529 L HN 0.228 nan 8.230 nan 0.000 0.433 530 A N 0.054 122.861 122.820 -0.022 0.000 1.902 530 A HA -0.172 4.149 4.320 0.001 0.000 0.217 530 A C 2.544 180.109 177.584 -0.032 0.000 1.181 530 A CA 1.754 53.767 52.037 -0.040 0.000 0.623 530 A CB -0.693 18.289 19.000 -0.030 0.000 0.818 530 A HN 0.399 nan 8.150 nan 0.000 0.443 531 A N -0.555 122.258 122.820 -0.011 0.000 1.877 531 A HA -0.182 4.139 4.320 0.001 0.000 0.216 531 A C 2.016 179.608 177.584 0.012 0.000 1.186 531 A CA 1.789 53.826 52.037 -0.000 0.000 0.620 531 A CB -0.564 18.439 19.000 0.006 0.000 0.822 531 A HN 0.627 nan 8.150 nan 0.000 0.443 532 E N -0.482 119.730 120.200 0.019 0.000 2.051 532 E HA -0.124 4.227 4.350 0.001 0.000 0.192 532 E C 2.276 178.919 176.600 0.071 0.000 0.991 532 E CA 0.977 57.405 56.400 0.047 0.000 0.799 532 E CB -0.233 29.500 29.700 0.054 0.000 0.748 532 E HN 0.572 nan 8.360 nan 0.000 0.449 533 A N 1.013 123.835 122.820 0.003 0.000 1.902 533 A HA -0.142 4.179 4.320 0.001 0.000 0.217 533 A C 2.325 179.935 177.584 0.043 0.000 1.181 533 A CA 1.808 53.798 52.037 -0.078 0.000 0.623 533 A CB -0.654 18.103 19.000 -0.405 0.000 0.818 533 A HN 0.367 nan 8.150 nan 0.000 0.443 534 A N -0.450 122.373 122.820 0.005 0.000 1.930 534 A HA -0.154 4.167 4.320 0.001 0.000 0.217 534 A C 2.062 179.685 177.584 0.064 0.000 1.175 534 A CA 1.695 53.749 52.037 0.028 0.000 0.627 534 A CB -0.480 18.520 19.000 -0.000 0.000 0.815 534 A HN 0.681 nan 8.150 nan 0.000 0.443 535 E N 0.086 120.325 120.200 0.064 0.000 2.031 535 E HA -0.167 4.184 4.350 0.001 0.000 0.193 535 E C 1.958 178.608 176.600 0.083 0.000 0.994 535 E CA 1.217 57.653 56.400 0.060 0.000 0.800 535 E CB -0.232 29.497 29.700 0.050 0.000 0.752 535 E HN 0.613 nan 8.360 nan 0.000 0.447 536 L N 0.506 121.809 121.223 0.133 0.000 2.083 536 L HA -0.149 4.192 4.340 0.001 0.000 0.209 536 L C 2.738 179.687 176.870 0.132 0.000 1.083 536 L CA 1.018 55.941 54.840 0.137 0.000 0.752 536 L CB -0.472 41.712 42.059 0.208 0.000 0.899 536 L HN 0.218 nan 8.230 nan 0.000 0.433 537 A N 0.232 123.187 122.820 0.224 0.000 1.902 537 A HA -0.215 4.106 4.320 0.001 0.000 0.217 537 A C 2.410 180.044 177.584 0.082 0.000 1.181 537 A CA 1.973 54.117 52.037 0.178 0.000 0.623 537 A CB -0.746 18.388 19.000 0.223 0.000 0.818 537 A HN 0.442 nan 8.150 nan 0.000 0.443 538 E N 0.431 120.671 120.200 0.067 0.000 2.072 538 E HA -0.175 4.176 4.350 0.001 0.000 0.190 538 E C 1.992 178.609 176.600 0.028 0.000 0.982 538 E CA 1.541 57.964 56.400 0.039 0.000 0.803 538 E CB -0.640 29.078 29.700 0.031 0.000 0.755 538 E HN 0.756 nan 8.360 nan 0.000 0.453 539 K N -0.143 120.275 120.400 0.030 0.000 2.063 539 K HA -0.014 4.306 4.320 0.001 0.000 0.208 539 K C 2.633 179.238 176.600 0.007 0.000 1.048 539 K CA 1.088 57.385 56.287 0.017 0.000 0.928 539 K CB -0.265 32.245 32.500 0.017 0.000 0.713 539 K HN 0.360 nan 8.250 nan 0.000 0.442 540 A N 1.645 124.467 122.820 0.003 0.000 1.908 540 A HA -0.200 4.121 4.320 0.001 0.000 0.218 540 A C 2.067 179.649 177.584 -0.003 0.000 1.181 540 A CA 1.464 53.493 52.037 -0.013 0.000 0.627 540 A CB -0.416 18.564 19.000 -0.034 0.000 0.818 540 A HN 0.227 nan 8.150 nan 0.000 0.445 541 R N -0.189 120.316 120.500 0.008 0.000 2.075 541 R HA -0.033 4.308 4.340 0.001 0.000 0.232 541 R C 1.745 178.048 176.300 0.006 0.000 1.126 541 R CA 1.444 57.549 56.100 0.008 0.000 0.963 541 R CB -0.319 29.989 30.300 0.014 0.000 0.858 541 R HN 0.432 nan 8.270 nan 0.000 0.435 542 S N 0.837 116.541 115.700 0.007 0.000 2.720 542 S HA 0.056 4.526 4.470 0.001 0.000 0.222 542 S C 0.142 174.744 174.600 0.003 0.000 0.958 542 S CA 0.195 58.398 58.200 0.005 0.000 0.943 542 S CB 0.066 63.270 63.200 0.007 0.000 0.779 542 S HN 0.206 nan 8.310 nan 0.000 0.526 543 K N -0.403 119.997 120.400 0.000 0.000 3.104 543 K HA -0.246 4.075 4.320 0.001 0.000 0.285 543 K C 0.930 177.529 176.600 -0.002 0.000 1.136 543 K CA 1.424 57.710 56.287 -0.002 0.000 0.842 543 K CB -2.138 30.362 32.500 -0.001 0.000 1.217 543 K HN 0.485 nan 8.250 nan 0.000 0.467 544 K N 0.380 120.780 120.400 -0.000 0.000 2.446 544 K HA 0.307 4.628 4.320 0.001 0.000 0.203 544 K C 0.165 176.764 176.600 -0.001 0.000 1.027 544 K CA 0.427 56.714 56.287 0.001 0.000 1.166 544 K CB 0.213 32.715 32.500 0.003 0.000 0.869 544 K HN 0.218 nan 8.250 nan 0.000 0.504 545 L N 1.261 122.481 121.223 -0.005 0.000 2.305 545 L HA 0.615 4.956 4.340 0.001 0.000 0.281 545 L C 0.677 177.541 176.870 -0.010 0.000 1.085 545 L CA -0.496 54.339 54.840 -0.009 0.000 0.813 545 L CB 1.379 43.426 42.059 -0.020 0.000 1.157 545 L HN 0.221 nan 8.230 nan 0.000 0.436 546 G N 3.409 112.203 108.800 -0.009 0.000 2.403 546 G HA2 0.419 4.380 3.960 0.001 0.000 0.259 546 G HA3 0.419 4.380 3.960 0.001 0.000 0.259 546 G C 0.811 175.704 174.900 -0.010 0.000 1.244 546 G CA -0.017 45.078 45.100 -0.008 0.000 0.849 546 G HN 1.125 nan 8.290 nan 0.000 0.532 547 A N 2.171 124.986 122.820 -0.008 0.000 2.084 547 A HA -0.141 4.179 4.320 0.001 0.000 0.221 547 A C 1.956 179.536 177.584 -0.006 0.000 1.161 547 A CA 2.143 54.176 52.037 -0.007 0.000 0.653 547 A CB -0.464 18.534 19.000 -0.003 0.000 0.802 547 A HN 0.794 nan 8.150 nan 0.000 0.457 548 D N 0.628 121.024 120.400 -0.007 0.000 2.154 548 D HA -0.168 4.472 4.640 0.001 0.000 0.190 548 D C 1.657 177.948 176.300 -0.014 0.000 1.003 548 D CA 2.145 56.139 54.000 -0.010 0.000 0.849 548 D CB -0.304 40.489 40.800 -0.012 0.000 0.942 548 D HN 0.364 nan 8.370 nan 0.000 0.446 549 A N -0.886 121.925 122.820 -0.016 0.000 2.252 549 A HA 0.164 4.485 4.320 0.001 0.000 0.207 549 A C 1.646 179.216 177.584 -0.022 0.000 1.194 549 A CA 0.336 52.362 52.037 -0.019 0.000 0.809 549 A CB -0.482 18.508 19.000 -0.017 0.000 0.814 549 A HN 0.409 nan 8.150 nan 0.000 0.482 550 M N -0.684 118.907 119.600 -0.015 0.000 2.596 550 M HA 0.209 4.689 4.480 0.001 0.000 0.364 550 M C -0.248 176.059 176.300 0.012 0.000 1.158 550 M CA 0.187 55.479 55.300 -0.014 0.000 0.940 550 M CB 0.663 33.250 32.600 -0.021 0.000 1.388 550 M HN 0.325 nan 8.290 nan 0.000 0.522 551 Q N -0.699 119.114 119.800 0.020 0.000 2.399 551 Q HA 0.623 4.964 4.340 0.001 0.000 0.276 551 Q C 0.721 176.768 176.000 0.078 0.000 1.098 551 Q CA -0.063 55.765 55.803 0.043 0.000 0.827 551 Q CB 2.192 30.947 28.738 0.029 0.000 1.386 551 Q HN 0.462 nan 8.270 nan 0.000 0.443 552 G N 0.165 109.037 108.800 0.121 0.000 2.143 552 G HA2 -0.265 3.696 3.960 0.001 0.000 0.249 552 G HA3 -0.265 3.696 3.960 0.001 0.000 0.249 552 G C 0.169 175.265 174.900 0.327 0.000 0.981 552 G CA 0.008 45.236 45.100 0.213 0.000 0.665 552 G HN 0.818 nan 8.290 nan 0.000 0.528 553 A N -1.031 121.934 122.820 0.242 0.000 2.483 553 A HA 0.496 4.817 4.320 0.001 0.000 0.238 553 A C 1.579 179.306 177.584 0.239 0.000 1.070 553 A CA 0.744 52.938 52.037 0.261 0.000 0.770 553 A CB 0.305 19.415 19.000 0.183 0.000 1.008 553 A HN 1.040 nan 8.150 nan 0.000 0.497 554 C N 0.265 119.710 119.300 0.241 0.000 2.735 554 C HA 0.485 4.946 4.460 0.001 0.000 0.271 554 C C 0.276 175.430 174.990 0.273 0.000 1.281 554 C CA 0.192 59.311 59.018 0.168 0.000 1.719 554 C CB -1.793 25.985 27.740 0.062 0.000 2.024 554 C HN 0.732 nan 8.230 nan 0.000 0.566 555 F N -0.619 119.389 119.950 0.097 0.000 2.744 555 F HA 0.474 5.002 4.527 0.001 0.000 0.311 555 F C -1.189 174.682 175.800 0.119 0.000 1.144 555 F CA -0.195 57.863 58.000 0.095 0.000 0.938 555 F CB 0.777 39.839 39.000 0.104 0.000 1.292 555 F HN -0.207 nan 8.300 nan 0.000 0.444 556 T N 4.784 119.114 114.554 -0.373 0.000 2.900 556 T HA 0.670 5.020 4.350 0.001 0.000 0.295 556 T C -1.016 173.547 174.700 -0.229 0.000 1.044 556 T CA -0.504 61.510 62.100 -0.142 0.000 0.995 556 T CB 1.762 70.573 68.868 -0.095 0.000 1.072 556 T HN 0.468 nan 8.240 nan 0.000 0.473 557 I N 1.886 122.501 120.570 0.074 0.000 2.433 557 I HA 0.497 4.668 4.170 0.001 0.000 0.292 557 I C -0.040 176.190 176.117 0.188 0.000 1.001 557 I CA -0.641 60.744 61.300 0.141 0.000 1.119 557 I CB 1.938 40.091 38.000 0.254 0.000 1.289 557 I HN 0.479 nan 8.210 nan 0.000 0.438 558 S N 4.420 120.242 115.700 0.203 0.000 2.669 558 S HA 0.366 4.837 4.470 0.001 0.000 0.315 558 S C -0.677 174.137 174.600 0.357 0.000 1.106 558 S CA -0.370 58.000 58.200 0.284 0.000 1.107 558 S CB 0.964 64.357 63.200 0.323 0.000 0.990 558 S HN 0.588 nan 8.310 nan 0.000 0.471 559 S N 4.964 120.846 115.700 0.303 0.000 2.433 559 S HA 0.546 5.017 4.470 0.001 0.000 0.310 559 S C 0.381 175.132 174.600 0.251 0.000 1.097 559 S CA -0.705 57.667 58.200 0.287 0.000 1.103 559 S CB 0.398 63.753 63.200 0.258 0.000 0.992 559 S HN 0.812 nan 8.310 nan 0.000 0.469 560 L N 4.538 125.792 121.223 0.051 0.000 2.808 560 L HA 0.321 4.662 4.340 0.001 0.000 0.246 560 L C 2.275 178.955 176.870 -0.315 0.000 1.153 560 L CA 0.012 54.684 54.840 -0.280 0.000 0.956 560 L CB -0.137 41.657 42.059 -0.442 0.000 1.270 560 L HN 0.840 nan 8.230 nan 0.000 0.528 561 G N 0.489 109.269 108.800 -0.033 0.000 2.450 561 G HA2 -0.304 3.657 3.960 0.001 0.000 0.220 561 G HA3 -0.304 3.657 3.960 0.001 0.000 0.220 561 G C 1.239 176.128 174.900 -0.018 0.000 1.130 561 G CA 1.212 46.318 45.100 0.010 0.000 0.760 561 G HN 0.693 nan 8.290 nan 0.000 0.557 562 H N -0.814 118.265 119.070 0.016 0.000 2.521 562 H HA 0.232 4.789 4.556 0.001 0.000 0.286 562 H C 2.065 177.391 175.328 -0.004 0.000 1.034 562 H CA 1.016 57.069 56.048 0.008 0.000 1.278 562 H CB -0.153 29.616 29.762 0.011 0.000 1.386 562 H HN 0.453 nan 8.280 nan 0.000 0.567 563 I N -0.629 119.698 120.570 -0.406 0.000 3.194 563 I HA 0.405 4.576 4.170 0.001 0.000 0.271 563 I C 1.146 177.169 176.117 -0.157 0.000 1.150 563 I CA 0.513 61.664 61.300 -0.247 0.000 1.440 563 I CB 0.699 38.504 38.000 -0.325 0.000 1.276 563 I HN 0.520 nan 8.210 nan 0.000 0.457 564 G N -0.259 108.444 108.800 -0.163 0.000 2.359 564 G HA2 0.432 4.392 3.960 0.001 0.000 0.293 564 G HA3 0.432 4.392 3.960 0.001 0.000 0.293 564 G C -0.664 174.181 174.900 -0.092 0.000 1.300 564 G CA -0.152 44.892 45.100 -0.094 0.000 0.888 564 G HN 0.696 nan 8.290 nan 0.000 0.541 565 G N -2.496 106.274 108.800 -0.051 0.000 2.629 565 G HA2 0.368 4.328 3.960 0.001 0.000 0.686 565 G HA3 0.368 4.328 3.960 0.001 0.000 0.686 565 G C 0.374 175.284 174.900 0.017 0.000 1.232 565 G CA 0.576 45.661 45.100 -0.026 0.000 0.803 565 G HN 1.594 nan 8.290 nan 0.000 0.638 566 T N 0.220 114.794 114.554 0.033 0.000 3.034 566 T HA 0.667 5.018 4.350 0.001 0.000 0.248 566 T C 0.934 175.686 174.700 0.087 0.000 1.040 566 T CA 2.207 64.330 62.100 0.039 0.000 1.107 566 T CB -0.142 68.727 68.868 0.001 0.000 0.932 566 T HN 2.143 nan 8.240 nan 0.000 0.474 567 A N 0.860 123.770 122.820 0.149 0.000 2.549 567 A HA 0.589 4.910 4.320 0.001 0.000 0.291 567 A C -2.032 175.800 177.584 0.413 0.000 1.034 567 A CA -1.018 51.178 52.037 0.265 0.000 0.655 567 A CB 0.422 19.463 19.000 0.069 0.000 1.299 567 A HN 0.309 nan 8.150 nan 0.000 0.427 568 F N -1.727 118.353 119.950 0.217 0.000 2.745 568 F HA 0.839 5.367 4.527 0.001 0.000 0.316 568 F C -0.052 175.894 175.800 0.243 0.000 1.155 568 F CA -0.368 57.736 58.000 0.174 0.000 0.937 568 F CB 1.332 40.385 39.000 0.088 0.000 1.361 568 F HN 0.834 nan 8.300 nan 0.000 0.472 569 T N 0.522 115.171 114.554 0.158 0.000 3.253 569 T HA 0.516 4.866 4.350 0.001 0.000 0.391 569 T C -2.688 171.980 174.700 -0.054 0.000 1.527 569 T CA -1.585 60.518 62.100 0.005 0.000 1.268 569 T CB 0.065 69.004 68.868 0.118 0.000 1.126 569 T HN 0.604 nan 8.240 nan 0.000 0.620 570 P HA 0.316 nan 4.420 nan 0.000 0.269 570 P C -0.165 177.160 177.300 0.042 0.000 1.215 570 P CA -0.558 62.500 63.100 -0.070 0.000 0.780 570 P CB 1.065 32.640 31.700 -0.209 0.000 0.898 571 I N 1.500 122.130 120.570 0.099 0.000 2.395 571 I HA 0.077 4.247 4.170 0.001 0.000 0.289 571 I C 0.603 176.859 176.117 0.231 0.000 1.023 571 I CA -0.905 60.514 61.300 0.199 0.000 1.350 571 I CB 1.165 39.252 38.000 0.144 0.000 1.409 571 I HN 0.057 nan 8.210 nan 0.000 0.507 572 V N 5.855 125.974 119.914 0.343 0.000 2.673 572 V HA -0.103 4.017 4.120 0.001 0.000 0.303 572 V C 0.666 176.820 176.094 0.100 0.000 1.046 572 V CA 0.079 62.435 62.300 0.094 0.000 1.126 572 V CB 0.475 32.245 31.823 -0.089 0.000 0.934 572 V HN 0.668 nan 8.190 nan 0.000 0.487 573 N N 4.243 122.967 118.700 0.040 0.000 2.868 573 N HA 0.312 5.053 4.740 0.001 0.000 0.252 573 N C 0.091 175.623 175.510 0.036 0.000 1.130 573 N CA -0.079 52.999 53.050 0.046 0.000 1.026 573 N CB 0.414 38.918 38.487 0.027 0.000 1.335 573 N HN 0.842 nan 8.380 nan 0.000 0.516 574 A N 3.184 126.030 122.820 0.043 0.000 2.540 574 A HA 0.203 4.523 4.320 0.001 0.000 0.239 574 A C -1.006 176.596 177.584 0.032 0.000 1.061 574 A CA -0.743 51.308 52.037 0.025 0.000 0.758 574 A CB 0.076 19.092 19.000 0.026 0.000 0.991 574 A HN 0.632 nan 8.150 nan 0.000 0.502 575 P HA 0.069 nan 4.420 nan 0.000 0.253 575 P C 0.011 177.319 177.300 0.015 0.000 1.260 575 P CA 0.134 63.244 63.100 0.017 0.000 0.800 575 P CB 0.158 31.871 31.700 0.023 0.000 1.162 576 E N -0.410 119.804 120.200 0.024 0.000 2.425 576 E HA 0.073 4.424 4.350 0.001 0.000 0.258 576 E C 0.685 177.285 176.600 -0.000 0.000 1.151 576 E CA -0.286 56.132 56.400 0.030 0.000 0.958 576 E CB 1.175 30.897 29.700 0.037 0.000 0.968 576 E HN -0.189 nan 8.360 nan 0.000 0.451 577 V N 0.648 120.568 119.914 0.010 0.000 3.643 577 V HA 0.299 4.420 4.120 0.001 0.000 0.280 577 V C -0.264 175.826 176.094 -0.007 0.000 1.351 577 V CA 0.824 63.104 62.300 -0.033 0.000 1.073 577 V CB 0.395 32.179 31.823 -0.065 0.000 0.863 577 V HN 0.672 nan 8.190 nan 0.000 0.436 578 A N -0.068 122.776 122.820 0.040 0.000 2.612 578 A HA 0.800 5.121 4.320 0.001 0.000 0.293 578 A C -1.590 175.851 177.584 -0.239 0.000 1.075 578 A CA -0.373 51.685 52.037 0.035 0.000 0.680 578 A CB 1.945 21.110 19.000 0.276 0.000 1.279 578 A HN 0.154 nan 8.150 nan 0.000 0.411 579 I N 0.913 121.305 120.570 -0.298 0.000 2.722 579 I HA 0.573 4.744 4.170 0.001 0.000 0.295 579 I C -1.785 174.125 176.117 -0.345 0.000 1.161 579 I CA -0.961 60.047 61.300 -0.487 0.000 1.032 579 I CB 1.606 39.472 38.000 -0.224 0.000 1.244 579 I HN 0.692 nan 8.210 nan 0.000 0.421 580 L N 7.081 128.117 121.223 -0.311 0.000 2.280 580 L HA 0.626 4.967 4.340 0.001 0.000 0.287 580 L C 0.031 176.891 176.870 -0.017 0.000 1.023 580 L CA -0.300 54.526 54.840 -0.023 0.000 0.819 580 L CB 1.177 43.370 42.059 0.223 0.000 1.212 580 L HN 0.842 nan 8.230 nan 0.000 0.420 581 G N 4.240 112.968 108.800 -0.120 0.000 2.395 581 G HA2 0.512 4.472 3.960 0.001 0.000 0.283 581 G HA3 0.512 4.472 3.960 0.001 0.000 0.283 581 G C -0.944 174.051 174.900 0.159 0.000 1.178 581 G CA -0.282 44.741 45.100 -0.130 0.000 0.837 581 G HN 0.408 nan 8.290 nan 0.000 0.518 582 V N 1.605 121.749 119.914 0.382 0.000 2.531 582 V HA 0.544 4.665 4.120 0.001 0.000 0.301 582 V C 0.057 176.353 176.094 0.337 0.000 1.034 582 V CA -0.575 61.903 62.300 0.296 0.000 0.865 582 V CB 1.384 33.344 31.823 0.229 0.000 0.995 582 V HN 0.833 nan 8.190 nan 0.000 0.424 583 S N 2.476 118.333 115.700 0.262 0.000 2.721 583 S HA 0.511 4.982 4.470 0.001 0.000 0.296 583 S C -0.222 174.437 174.600 0.099 0.000 1.093 583 S CA -0.805 57.499 58.200 0.173 0.000 0.959 583 S CB 1.015 64.334 63.200 0.198 0.000 1.301 583 S HN 0.691 nan 8.310 nan 0.000 0.550 584 K N 1.126 121.558 120.400 0.054 0.000 2.276 584 K HA 0.501 4.822 4.320 0.001 0.000 0.283 584 K C -0.390 176.240 176.600 0.050 0.000 1.044 584 K CA -0.348 55.962 56.287 0.038 0.000 0.944 584 K CB 0.577 33.081 32.500 0.007 0.000 1.012 584 K HN 0.630 nan 8.250 nan 0.000 0.472 585 A N 2.752 125.603 122.820 0.053 0.000 2.388 585 A HA 0.346 4.667 4.320 0.001 0.000 0.257 585 A C -0.404 177.204 177.584 0.038 0.000 1.095 585 A CA -0.181 51.887 52.037 0.051 0.000 0.791 585 A CB 0.351 19.383 19.000 0.053 0.000 1.029 585 A HN 0.813 nan 8.150 nan 0.000 0.489 586 S N 1.489 117.211 115.700 0.036 0.000 2.579 586 S HA 0.623 5.094 4.470 0.001 0.000 0.272 586 S C -0.554 174.064 174.600 0.030 0.000 1.141 586 S CA -0.756 57.461 58.200 0.028 0.000 0.843 586 S CB 0.939 64.151 63.200 0.020 0.000 1.122 586 S HN 0.698 nan 8.310 nan 0.000 0.468 587 M N 2.840 122.455 119.600 0.026 0.000 2.268 587 M HA 0.368 4.849 4.480 0.001 0.000 0.349 587 M C -0.612 175.704 176.300 0.027 0.000 1.485 587 M CA 0.798 56.115 55.300 0.028 0.000 1.094 587 M CB -0.066 32.548 32.600 0.024 0.000 1.843 587 M HN 0.621 nan 8.290 nan 0.000 0.460 588 Q N 6.138 125.960 119.800 0.037 0.000 2.423 588 Q HA 0.613 4.953 4.340 0.001 0.000 0.278 588 Q C -2.604 173.433 176.000 0.062 0.000 1.097 588 Q CA -1.827 53.997 55.803 0.035 0.000 0.809 588 Q CB 1.801 30.565 28.738 0.042 0.000 1.391 588 Q HN 0.406 nan 8.270 nan 0.000 0.428 589 P HA 0.256 nan 4.420 nan 0.000 0.287 589 P C -0.722 176.757 177.300 0.298 0.000 1.294 589 P CA -0.288 62.897 63.100 0.140 0.000 0.776 589 P CB 0.932 32.615 31.700 -0.029 0.000 0.889 590 V N 4.851 124.991 119.914 0.376 0.000 2.540 590 V HA 0.260 4.381 4.120 0.001 0.000 0.302 590 V C 0.070 176.405 176.094 0.402 0.000 1.035 590 V CA -0.877 61.642 62.300 0.364 0.000 0.873 590 V CB 2.269 34.209 31.823 0.194 0.000 0.992 590 V HN 0.672 nan 8.190 nan 0.000 0.428 591 W N 5.243 126.606 121.300 0.106 0.000 2.303 591 W HA 0.145 4.805 4.660 0.001 0.000 0.318 591 W C 0.312 176.753 176.519 -0.130 0.000 1.362 591 W CA -0.078 57.121 57.345 -0.243 0.000 1.234 591 W CB 1.243 30.527 29.460 -0.292 0.000 1.248 591 W HN 0.942 nan 8.180 nan 0.000 0.546 592 D N 2.453 122.565 120.400 -0.481 0.000 2.349 592 D HA 0.191 4.832 4.640 0.001 0.000 0.214 592 D C 1.422 177.423 176.300 -0.499 0.000 1.063 592 D CA 0.618 54.402 54.000 -0.360 0.000 0.847 592 D CB 0.418 41.049 40.800 -0.281 0.000 0.933 592 D HN 0.624 nan 8.370 nan 0.000 0.513 593 G N 0.069 108.231 108.800 -1.062 0.000 2.336 593 G HA2 -0.252 3.709 3.960 0.001 0.000 0.194 593 G HA3 -0.252 3.709 3.960 0.001 0.000 0.194 593 G C 0.977 175.360 174.900 -0.862 0.000 0.999 593 G CA 0.266 44.973 45.100 -0.655 0.000 0.669 593 G HN 0.392 nan 8.290 nan 0.000 0.482 594 K N -0.407 119.184 120.400 -1.349 0.000 2.705 594 K HA 0.731 5.052 4.320 0.001 0.000 0.197 594 K C 0.432 176.346 176.600 -1.143 0.000 1.624 594 K CA 1.812 57.553 56.287 -0.911 0.000 1.197 594 K CB 0.752 32.982 32.500 -0.451 0.000 1.603 594 K HN 1.371 nan 8.250 nan 0.000 0.597 595 A N -0.245 121.818 122.820 -1.262 0.000 2.599 595 A HA 0.659 4.979 4.320 0.001 0.000 0.290 595 A C -1.667 175.605 177.584 -0.521 0.000 1.101 595 A CA -0.711 50.916 52.037 -0.684 0.000 0.674 595 A CB 0.448 19.290 19.000 -0.262 0.000 1.277 595 A HN 0.024 nan 8.150 nan 0.000 0.419 596 F N 1.494 121.503 119.950 0.099 0.000 2.420 596 F HA 0.460 4.987 4.527 0.000 0.000 0.352 596 F C 0.789 176.618 175.800 0.050 0.000 1.108 596 F CA 0.167 58.261 58.000 0.157 0.000 1.162 596 F CB 1.378 40.498 39.000 0.199 0.000 1.118 596 F HN 0.379 nan 8.300 nan 0.000 0.510 597 Q N 4.906 124.811 119.800 0.175 0.000 2.235 597 Q HA 0.354 4.695 4.340 0.001 0.000 0.256 597 Q C -2.495 173.578 176.000 0.121 0.000 0.951 597 Q CA -2.481 53.381 55.803 0.099 0.000 0.890 597 Q CB 1.411 30.171 28.738 0.037 0.000 1.279 597 Q HN 0.273 nan 8.270 nan 0.000 0.444 598 P HA 0.190 nan 4.420 nan 0.000 0.276 598 P C -0.543 176.793 177.300 0.060 0.000 1.253 598 P CA -0.188 62.955 63.100 0.071 0.000 0.766 598 P CB 0.710 32.441 31.700 0.051 0.000 0.845 599 R N 2.750 123.289 120.500 0.064 0.000 2.670 599 R HA 0.456 4.797 4.340 0.001 0.000 0.289 599 R C -0.472 175.858 176.300 0.049 0.000 0.965 599 R CA -1.396 54.737 56.100 0.054 0.000 0.899 599 R CB 1.322 31.659 30.300 0.062 0.000 1.173 599 R HN 0.403 nan 8.270 nan 0.000 0.456 600 L N 3.546 124.795 121.223 0.043 0.000 2.325 600 L HA 0.293 4.634 4.340 0.001 0.000 0.284 600 L C -0.613 176.285 176.870 0.046 0.000 1.089 600 L CA 0.432 55.297 54.840 0.042 0.000 0.836 600 L CB 0.312 42.394 42.059 0.039 0.000 1.184 600 L HN 0.387 nan 8.230 nan 0.000 0.444 601 M N 6.173 125.802 119.600 0.049 0.000 2.268 601 M HA 0.343 4.824 4.480 0.001 0.000 0.344 601 M C -0.876 175.460 176.300 0.060 0.000 1.106 601 M CA -0.783 54.550 55.300 0.055 0.000 1.010 601 M CB 1.402 34.037 32.600 0.058 0.000 1.649 601 M HN 0.447 nan 8.290 nan 0.000 0.443 602 L N 6.831 128.094 121.223 0.067 0.000 2.265 602 L HA 0.570 4.911 4.340 0.001 0.000 0.289 602 L C -2.394 174.534 176.870 0.096 0.000 1.033 602 L CA -1.474 53.414 54.840 0.079 0.000 0.814 602 L CB 1.244 43.351 42.059 0.079 0.000 1.203 602 L HN 0.349 nan 8.230 nan 0.000 0.423 603 P HA 0.297 nan 4.420 nan 0.000 0.282 603 P C -1.211 176.189 177.300 0.167 0.000 1.262 603 P CA 0.032 63.213 63.100 0.136 0.000 0.773 603 P CB 0.683 32.462 31.700 0.132 0.000 0.879 604 L N 2.308 123.636 121.223 0.175 0.000 2.346 604 L HA 0.569 4.910 4.340 0.001 0.000 0.274 604 L C 0.062 177.034 176.870 0.171 0.000 1.007 604 L CA -0.371 54.568 54.840 0.164 0.000 0.818 604 L CB 1.982 44.127 42.059 0.144 0.000 1.284 604 L HN 0.211 nan 8.230 nan 0.000 0.424 605 S N 3.345 119.089 115.700 0.073 0.000 2.746 605 S HA 0.420 4.890 4.470 0.001 0.000 0.273 605 S C -0.845 173.662 174.600 -0.155 0.000 1.172 605 S CA -0.387 57.770 58.200 -0.071 0.000 1.116 605 S CB 1.337 64.457 63.200 -0.134 0.000 1.057 605 S HN 0.396 nan 8.310 nan 0.000 0.483 606 L N 3.655 124.811 121.223 -0.112 0.000 2.255 606 L HA 0.556 4.897 4.340 0.001 0.000 0.289 606 L C -0.185 176.670 176.870 -0.026 0.000 1.046 606 L CA 0.366 55.192 54.840 -0.024 0.000 0.816 606 L CB 0.866 42.974 42.059 0.082 0.000 1.197 606 L HN 0.477 nan 8.230 nan 0.000 0.427 607 S N 4.405 120.067 115.700 -0.064 0.000 2.554 607 S HA 0.655 5.126 4.470 0.001 0.000 0.278 607 S C -1.050 173.569 174.600 0.031 0.000 1.242 607 S CA -0.252 57.905 58.200 -0.071 0.000 1.051 607 S CB 0.775 63.955 63.200 -0.033 0.000 0.986 607 S HN 0.559 nan 8.310 nan 0.000 0.502 608 Y N -0.724 119.509 120.300 -0.112 0.000 2.588 608 Y HA 0.599 5.150 4.550 0.001 0.000 0.343 608 Y C -0.852 174.930 175.900 -0.198 0.000 1.065 608 Y CA -1.650 56.365 58.100 -0.143 0.000 1.038 608 Y CB 0.577 38.966 38.460 -0.118 0.000 1.297 608 Y HN 0.399 nan 8.280 nan 0.000 0.467 609 D N 1.204 121.568 120.400 -0.061 0.000 2.352 609 D HA 0.029 4.669 4.640 0.001 0.000 0.245 609 D C 0.594 176.927 176.300 0.055 0.000 1.224 609 D CA 0.411 54.337 54.000 -0.124 0.000 0.879 609 D CB 0.266 40.991 40.800 -0.125 0.000 1.057 609 D HN 0.817 nan 8.370 nan 0.000 0.491 610 H N 4.720 123.743 119.070 -0.080 0.000 2.546 610 H HA 0.069 4.626 4.556 0.001 0.000 0.277 610 H C 1.324 176.640 175.328 -0.020 0.000 1.004 610 H CA 0.846 56.910 56.048 0.026 0.000 1.231 610 H CB 0.400 30.143 29.762 -0.033 0.000 1.382 610 H HN 0.456 nan 8.280 nan 0.000 0.580 611 R N -0.871 119.665 120.500 0.060 0.000 2.115 611 R HA -0.042 4.298 4.340 0.001 0.000 0.230 611 R C 2.049 178.348 176.300 -0.002 0.000 1.111 611 R CA 1.368 57.463 56.100 -0.008 0.000 0.976 611 R CB 0.310 30.582 30.300 -0.047 0.000 0.870 611 R HN 0.141 nan 8.270 nan 0.000 0.445 612 V N 0.057 119.960 119.914 -0.018 0.000 2.922 612 V HA 0.148 4.268 4.120 0.001 0.000 0.242 612 V C 0.724 176.749 176.094 -0.114 0.000 1.094 612 V CA 0.610 62.865 62.300 -0.076 0.000 1.106 612 V CB 0.298 32.050 31.823 -0.118 0.000 0.799 612 V HN 0.072 nan 8.190 nan 0.000 0.474 613 I N 0.945 121.457 120.570 -0.097 0.000 2.436 613 I HA 0.384 4.555 4.170 0.001 0.000 0.289 613 I C -0.335 175.701 176.117 -0.136 0.000 1.010 613 I CA -0.210 60.942 61.300 -0.246 0.000 1.098 613 I CB 1.754 39.420 38.000 -0.556 0.000 1.266 613 I HN 0.123 nan 8.210 nan 0.000 0.434 614 N N 3.245 121.854 118.700 -0.151 0.000 2.458 614 N HA 0.263 5.004 4.740 0.001 0.000 0.271 614 N C 1.082 176.434 175.510 -0.264 0.000 1.210 614 N CA 0.060 53.031 53.050 -0.132 0.000 0.978 614 N CB 1.271 39.779 38.487 0.035 0.000 1.206 614 N HN 0.779 nan 8.380 nan 0.000 0.536 615 G N 0.299 108.992 108.800 -0.179 0.000 2.476 615 G HA2 -0.273 3.688 3.960 0.001 0.000 0.218 615 G HA3 -0.273 3.688 3.960 0.001 0.000 0.218 615 G C 1.296 176.150 174.900 -0.077 0.000 1.164 615 G CA 1.404 46.449 45.100 -0.092 0.000 0.768 615 G HN 0.617 nan 8.290 nan 0.000 0.560 616 A N 0.853 123.651 122.820 -0.036 0.000 1.969 616 A HA 0.350 4.671 4.320 0.001 0.000 0.218 616 A C 2.771 180.350 177.584 -0.008 0.000 1.169 616 A CA 2.088 54.120 52.037 -0.010 0.000 0.635 616 A CB -0.594 18.410 19.000 0.006 0.000 0.810 616 A HN 0.773 nan 8.150 nan 0.000 0.445 617 A N -0.113 122.689 122.820 -0.029 0.000 1.898 617 A HA 0.228 4.549 4.320 0.001 0.000 0.216 617 A C 2.485 180.147 177.584 0.131 0.000 1.181 617 A CA 1.855 53.922 52.037 0.051 0.000 0.620 617 A CB -0.938 18.057 19.000 -0.009 0.000 0.819 617 A HN 0.971 nan 8.150 nan 0.000 0.442 618 A N -0.205 122.563 122.820 -0.086 0.000 1.898 618 A HA 0.228 4.548 4.320 0.001 0.000 0.216 618 A C 2.450 180.022 177.584 -0.019 0.000 1.181 618 A CA 1.874 53.820 52.037 -0.153 0.000 0.620 618 A CB -0.886 17.571 19.000 -0.904 0.000 0.819 618 A HN 1.006 nan 8.150 nan 0.000 0.442 619 A N -0.435 122.377 122.820 -0.014 0.000 1.969 619 A HA -0.092 4.229 4.320 0.001 0.000 0.218 619 A C 2.205 179.814 177.584 0.042 0.000 1.169 619 A CA 1.544 53.601 52.037 0.034 0.000 0.635 619 A CB -0.419 18.602 19.000 0.034 0.000 0.810 619 A HN 0.551 nan 8.150 nan 0.000 0.445 620 R N -1.780 118.746 120.500 0.044 0.000 2.090 620 R HA -0.083 4.258 4.340 0.001 0.000 0.228 620 R C 1.891 178.199 176.300 0.013 0.000 1.110 620 R CA 1.500 57.618 56.100 0.031 0.000 0.973 620 R CB -0.398 29.926 30.300 0.042 0.000 0.869 620 R HN 0.466 nan 8.270 nan 0.000 0.440 621 F N 1.354 121.209 119.950 -0.157 0.000 2.102 621 F HA -0.211 4.317 4.527 0.001 0.000 0.298 621 F C 2.374 178.059 175.800 -0.192 0.000 1.105 621 F CA 2.276 60.089 58.000 -0.312 0.000 1.239 621 F CB -0.494 38.080 39.000 -0.711 0.000 0.991 621 F HN 0.131 nan 8.300 nan 0.000 0.474 622 T N -1.942 112.705 114.554 0.155 0.000 2.951 622 T HA -0.151 4.200 4.350 0.001 0.000 0.268 622 T C 2.103 176.806 174.700 0.006 0.000 1.073 622 T CA 1.175 63.337 62.100 0.105 0.000 1.134 622 T CB -0.467 68.482 68.868 0.134 0.000 0.884 622 T HN 0.267 nan 8.240 nan 0.000 0.479 623 K N 0.831 121.228 120.400 -0.004 0.000 2.025 623 K HA -0.072 4.249 4.320 0.001 0.000 0.207 623 K C 2.619 179.182 176.600 -0.062 0.000 1.049 623 K CA 0.717 56.995 56.287 -0.015 0.000 0.933 623 K CB -0.096 32.402 32.500 -0.002 0.000 0.714 623 K HN 0.160 nan 8.250 nan 0.000 0.438 624 R N 0.862 121.293 120.500 -0.114 0.000 2.081 624 R HA -0.133 4.208 4.340 0.001 0.000 0.235 624 R C 2.370 178.552 176.300 -0.198 0.000 1.131 624 R CA 0.793 56.800 56.100 -0.155 0.000 0.960 624 R CB -0.938 29.236 30.300 -0.210 0.000 0.856 624 R HN 0.234 nan 8.270 nan 0.000 0.436 625 L N 0.534 121.590 121.223 -0.279 0.000 2.046 625 L HA -0.045 4.295 4.340 0.001 0.000 0.208 625 L C 2.155 178.959 176.870 -0.110 0.000 1.077 625 L CA 2.234 56.931 54.840 -0.238 0.000 0.747 625 L CB -1.146 40.769 42.059 -0.240 0.000 0.896 625 L HN 0.231 nan 8.230 nan 0.000 0.432 626 G N -1.290 107.473 108.800 -0.061 0.000 2.422 626 G HA2 -0.263 3.698 3.960 0.001 0.000 0.218 626 G HA3 -0.263 3.698 3.960 0.001 0.000 0.218 626 G C 1.263 176.140 174.900 -0.039 0.000 1.146 626 G CA 0.844 45.931 45.100 -0.023 0.000 0.769 626 G HN 0.424 nan 8.290 nan 0.000 0.547 627 D N 0.535 120.901 120.400 -0.057 0.000 2.117 627 D HA -0.055 4.585 4.640 0.001 0.000 0.197 627 D C 2.650 178.898 176.300 -0.086 0.000 0.987 627 D CA 0.454 54.417 54.000 -0.062 0.000 0.829 627 D CB -0.287 40.475 40.800 -0.062 0.000 0.961 627 D HN 0.286 nan 8.370 nan 0.000 0.460 628 L N 0.270 121.423 121.223 -0.115 0.000 2.046 628 L HA -0.108 4.232 4.340 0.001 0.000 0.208 628 L C 2.504 179.300 176.870 -0.123 0.000 1.077 628 L CA 0.623 55.371 54.840 -0.152 0.000 0.747 628 L CB -0.281 41.661 42.059 -0.194 0.000 0.896 628 L HN 0.041 nan 8.230 nan 0.000 0.432 629 L N -0.630 120.542 121.223 -0.085 0.000 2.217 629 L HA -0.122 4.218 4.340 0.001 0.000 0.211 629 L C 2.748 179.591 176.870 -0.044 0.000 1.107 629 L CA 0.791 55.599 54.840 -0.053 0.000 0.783 629 L CB -0.592 41.455 42.059 -0.020 0.000 0.919 629 L HN 0.225 nan 8.230 nan 0.000 0.442 630 A N -1.231 121.562 122.820 -0.044 0.000 1.968 630 A HA -0.126 4.195 4.320 0.001 0.000 0.217 630 A C 0.624 178.175 177.584 -0.055 0.000 1.169 630 A CA 1.161 53.178 52.037 -0.034 0.000 0.638 630 A CB -0.026 18.959 19.000 -0.026 0.000 0.812 630 A HN 0.351 nan 8.150 nan 0.000 0.446 631 D N -1.628 118.722 120.400 -0.083 0.000 2.319 631 D HA 0.221 4.862 4.640 0.001 0.000 0.237 631 D C -0.138 176.074 176.300 -0.147 0.000 1.353 631 D CA -0.518 53.418 54.000 -0.106 0.000 0.992 631 D CB 0.460 41.205 40.800 -0.090 0.000 1.368 631 D HN -0.038 nan 8.370 nan 0.000 0.564 632 I N 3.297 123.763 120.570 -0.173 0.000 3.176 632 I HA 0.066 4.236 4.170 0.001 0.000 0.275 632 I C 1.861 177.838 176.117 -0.234 0.000 1.298 632 I CA 0.793 61.966 61.300 -0.213 0.000 1.445 632 I CB -0.058 37.816 38.000 -0.211 0.000 1.075 632 I HN 0.289 nan 8.210 nan 0.000 0.482 633 R N 0.239 120.614 120.500 -0.209 0.000 2.237 633 R HA -0.022 4.319 4.340 0.001 0.000 0.219 633 R C 2.169 178.363 176.300 -0.176 0.000 1.080 633 R CA 0.959 56.949 56.100 -0.183 0.000 0.995 633 R CB -0.446 29.766 30.300 -0.146 0.000 0.875 633 R HN 0.415 nan 8.270 nan 0.000 0.462 634 A N 0.930 123.633 122.820 -0.195 0.000 2.121 634 A HA -0.116 4.205 4.320 0.001 0.000 0.218 634 A C 1.939 179.330 177.584 -0.322 0.000 1.154 634 A CA 0.831 52.746 52.037 -0.204 0.000 0.679 634 A CB -0.260 18.627 19.000 -0.189 0.000 0.795 634 A HN 0.196 nan 8.150 nan 0.000 0.458 635 I N -0.807 119.503 120.570 -0.433 0.000 2.756 635 I HA -0.147 4.024 4.170 0.001 0.000 0.262 635 I C 1.532 177.499 176.117 -0.250 0.000 1.225 635 I CA 0.709 61.639 61.300 -0.617 0.000 1.472 635 I CB 0.071 37.792 38.000 -0.465 0.000 1.094 635 I HN 0.173 nan 8.210 nan 0.000 0.454 636 L N 0.126 121.256 121.223 -0.156 0.000 2.492 636 L HA 0.110 4.451 4.340 0.001 0.000 0.223 636 L C 0.953 177.808 176.870 -0.025 0.000 1.132 636 L CA 0.846 55.645 54.840 -0.068 0.000 0.850 636 L CB -1.108 40.906 42.059 -0.075 0.000 0.966 636 L HN 0.108 nan 8.230 nan 0.000 0.454 637 L N 0.000 121.212 121.223 -0.019 0.000 2.949 637 L HA 0.000 4.341 4.340 0.001 0.000 0.249 637 L CA 0.000 54.846 54.840 0.010 0.000 0.813 637 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 637 L HN 0.000 nan 8.230 nan 0.000 0.502