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 3la6_1_A DATA FIRST_RESID 451 DATA SEQUENCE RGIESPQVLE EHGISVYASI PLSEWQKARD SXXXXXXXXX XKQSQLLAVG DATA SEQUENCE NPTDLAIEAI RSLRTSLHFA MMQAQNNVLM MTGVSPSIGM TFVCANLAAV DATA SEQUENCE ISQTNKRVLL IDCDMRKGYT HELLGTNNVN GLSEILIGQG DITTAAKPTS DATA SEQUENCE IAKFDLIPRG QVPPNPSELL MSERFAELVN WASKNYDLVL IDTPPILAVT DATA SEQUENCE DAAIVGRHVG TTLMVARYAV NTLKEVETSL SRFEQNGIPV KGVILNSIFR DATA SEQUENCE RASAYQDYGY YEYEYKSDA 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 451 R HA 0.000 nan 4.340 nan 0.000 0.208 451 R C 0.000 176.243 176.300 -0.096 0.000 0.893 451 R CA 0.000 56.058 56.100 -0.071 0.000 0.921 451 R CB 0.000 30.259 30.300 -0.069 0.000 0.687 452 G N 1.959 110.693 108.800 -0.109 0.000 2.265 452 G HA2 0.215 4.174 3.960 -0.001 0.000 0.240 452 G HA3 0.215 4.174 3.960 -0.001 0.000 0.240 452 G C 0.519 175.289 174.900 -0.216 0.000 1.270 452 G CA -0.639 44.370 45.100 -0.152 0.000 0.901 452 G HN 0.486 nan 8.290 nan 0.000 0.507 453 I N 2.293 122.738 120.570 -0.209 0.000 2.849 453 I HA -0.071 4.099 4.170 -0.001 0.000 0.288 453 I C 1.043 176.961 176.117 -0.331 0.000 1.156 453 I CA 0.519 61.699 61.300 -0.200 0.000 1.394 453 I CB 0.123 38.057 38.000 -0.110 0.000 1.462 453 I HN 0.674 nan 8.210 nan 0.000 0.587 454 E N 3.251 123.277 120.200 -0.290 0.000 2.502 454 E HA -0.022 4.327 4.350 -0.001 0.000 0.194 454 E C 0.453 177.061 176.600 0.013 0.000 1.062 454 E CA 0.083 56.293 56.400 -0.317 0.000 0.867 454 E CB 0.331 29.878 29.700 -0.255 0.000 0.888 454 E HN 0.718 nan 8.360 nan 0.000 0.510 455 S N -1.533 114.188 115.700 0.035 0.000 2.547 455 S HA 0.284 4.753 4.470 -0.001 0.000 0.270 455 S C -2.573 172.068 174.600 0.069 0.000 1.150 455 S CA -1.368 56.882 58.200 0.085 0.000 0.850 455 S CB 1.597 64.815 63.200 0.029 0.000 1.118 455 S HN -0.292 nan 8.310 nan 0.000 0.461 456 P HA -0.050 nan 4.420 nan 0.000 0.219 456 P C 1.255 178.593 177.300 0.063 0.000 1.150 456 P CA 1.048 64.187 63.100 0.065 0.000 0.814 456 P CB 0.052 31.791 31.700 0.066 0.000 0.787 457 Q N -0.416 119.421 119.800 0.063 0.000 2.170 457 Q HA -0.072 4.267 4.340 -0.001 0.000 0.203 457 Q C 2.163 178.209 176.000 0.077 0.000 0.976 457 Q CA 1.103 56.946 55.803 0.067 0.000 0.858 457 Q CB -1.681 27.097 28.738 0.066 0.000 0.907 457 Q HN 0.183 nan 8.270 nan 0.000 0.433 458 V N 1.598 121.549 119.914 0.061 0.000 2.255 458 V HA -0.266 3.854 4.120 -0.001 0.000 0.247 458 V C 2.448 178.611 176.094 0.115 0.000 1.051 458 V CA 1.714 64.054 62.300 0.066 0.000 1.018 458 V CB -0.686 31.130 31.823 -0.013 0.000 0.641 458 V HN 0.224 nan 8.190 nan 0.000 0.445 459 L N -0.697 120.566 121.223 0.066 0.000 2.072 459 L HA -0.088 4.252 4.340 -0.001 0.000 0.205 459 L C 2.757 179.700 176.870 0.123 0.000 1.079 459 L CA 1.228 56.113 54.840 0.074 0.000 0.752 459 L CB -0.610 41.480 42.059 0.051 0.000 0.906 459 L HN 0.301 nan 8.230 nan 0.000 0.436 460 E N 0.518 120.777 120.200 0.099 0.000 2.118 460 E HA -0.261 4.089 4.350 -0.001 0.000 0.195 460 E C 1.927 178.576 176.600 0.081 0.000 0.992 460 E CA 1.629 58.078 56.400 0.081 0.000 0.804 460 E CB -0.132 29.605 29.700 0.062 0.000 0.741 460 E HN 0.675 nan 8.360 nan 0.000 0.458 461 E N -0.036 120.225 120.200 0.102 0.000 2.274 461 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 461 E C 0.914 177.489 176.600 -0.042 0.000 0.996 461 E CA 0.969 57.394 56.400 0.042 0.000 0.840 461 E CB -0.326 29.395 29.700 0.035 0.000 0.772 461 E HN 0.343 nan 8.360 nan 0.000 0.491 462 H N -0.012 119.069 119.070 0.017 0.000 2.524 462 H HA 0.289 4.844 4.556 -0.001 0.000 0.280 462 H C 0.764 176.106 175.328 0.023 0.000 1.018 462 H CA 0.485 56.544 56.048 0.018 0.000 1.165 462 H CB 0.895 30.666 29.762 0.015 0.000 1.411 462 H HN 0.388 nan 8.280 nan 0.000 0.569 463 G N 0.937 109.791 108.800 0.091 0.000 2.198 463 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.257 463 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.257 463 G C -0.093 174.857 174.900 0.083 0.000 1.042 463 G CA 0.140 45.281 45.100 0.069 0.000 0.791 463 G HN 0.379 nan 8.290 nan 0.000 0.502 464 I N 1.929 122.557 120.570 0.096 0.000 2.382 464 I HA 0.358 4.528 4.170 -0.001 0.000 0.285 464 I C 0.708 176.881 176.117 0.094 0.000 1.007 464 I CA -0.617 60.739 61.300 0.093 0.000 1.142 464 I CB 1.784 39.837 38.000 0.088 0.000 1.289 464 I HN 0.258 nan 8.210 nan 0.000 0.453 465 S N 5.548 121.314 115.700 0.110 0.000 2.481 465 S HA 0.370 4.839 4.470 -0.001 0.000 0.276 465 S C -0.108 174.579 174.600 0.146 0.000 1.247 465 S CA -0.816 57.450 58.200 0.110 0.000 1.053 465 S CB 0.978 64.249 63.200 0.119 0.000 0.925 465 S HN 0.315 nan 8.310 nan 0.000 0.491 466 V N 5.022 124.987 119.914 0.085 0.000 2.372 466 V HA 0.114 4.234 4.120 -0.001 0.000 0.261 466 V C 0.401 176.540 176.094 0.075 0.000 1.055 466 V CA -0.285 62.075 62.300 0.101 0.000 0.930 466 V CB -0.712 31.155 31.823 0.074 0.000 1.031 466 V HN 0.975 nan 8.190 nan 0.000 0.479 467 Y N 3.388 123.715 120.300 0.044 0.000 2.395 467 Y HA 0.336 4.885 4.550 -0.001 0.000 0.293 467 Y C 1.207 177.137 175.900 0.049 0.000 1.123 467 Y CA 1.083 59.210 58.100 0.046 0.000 1.227 467 Y CB 0.495 38.979 38.460 0.039 0.000 1.012 467 Y HN 0.724 nan 8.280 nan 0.000 0.552 468 A N -1.417 121.501 122.820 0.164 0.000 2.599 468 A HA 0.619 4.939 4.320 -0.001 0.000 0.294 468 A C -1.011 176.630 177.584 0.096 0.000 1.055 468 A CA -0.694 51.413 52.037 0.117 0.000 0.683 468 A CB 0.644 19.719 19.000 0.125 0.000 1.278 468 A HN -0.151 nan 8.150 nan 0.000 0.412 469 S N 1.154 116.905 115.700 0.084 0.000 2.653 469 S HA 0.461 4.930 4.470 -0.001 0.000 0.272 469 S C -0.570 174.056 174.600 0.043 0.000 1.221 469 S CA -0.171 58.060 58.200 0.051 0.000 1.149 469 S CB 0.055 63.292 63.200 0.062 0.000 1.029 469 S HN 0.493 nan 8.310 nan 0.000 0.481 470 I N 4.789 125.377 120.570 0.031 0.000 2.379 470 I HA 0.256 4.425 4.170 -0.001 0.000 0.290 470 I C -2.176 173.919 176.117 -0.037 0.000 1.063 470 I CA -2.051 59.282 61.300 0.054 0.000 1.351 470 I CB 0.664 38.747 38.000 0.138 0.000 1.410 470 I HN 0.275 nan 8.210 nan 0.000 0.505 471 P HA 0.080 nan 4.420 nan 0.000 0.273 471 P C -0.485 176.790 177.300 -0.042 0.000 1.250 471 P CA -0.534 62.493 63.100 -0.121 0.000 0.793 471 P CB 0.634 32.362 31.700 0.047 0.000 1.011 472 L N 0.886 122.079 121.223 -0.051 0.000 2.360 472 L HA 0.168 4.507 4.340 -0.001 0.000 0.276 472 L C 0.496 177.394 176.870 0.047 0.000 1.121 472 L CA 0.059 54.897 54.840 -0.003 0.000 0.845 472 L CB 0.296 42.384 42.059 0.047 0.000 1.143 472 L HN 0.282 nan 8.230 nan 0.000 0.452 473 S N 3.759 119.492 115.700 0.055 0.000 2.411 473 S HA 0.081 4.551 4.470 -0.001 0.000 0.304 473 S C 1.198 175.890 174.600 0.154 0.000 1.098 473 S CA -0.820 57.468 58.200 0.146 0.000 1.068 473 S CB 0.403 63.750 63.200 0.244 0.000 1.032 473 S HN 0.769 nan 8.310 nan 0.000 0.511 474 E N 4.698 124.989 120.200 0.152 0.000 2.160 474 E HA -0.231 4.119 4.350 -0.001 0.000 0.195 474 E C 1.519 178.225 176.600 0.176 0.000 0.991 474 E CA 1.108 57.586 56.400 0.128 0.000 0.810 474 E CB -0.545 29.223 29.700 0.113 0.000 0.742 474 E HN 0.912 nan 8.360 nan 0.000 0.466 475 W N 1.656 122.983 121.300 0.045 0.000 2.407 475 W HA -0.071 4.589 4.660 -0.001 0.000 0.305 475 W C 2.434 178.986 176.519 0.055 0.000 1.196 475 W CA 1.501 58.876 57.345 0.051 0.000 1.311 475 W CB 0.102 29.602 29.460 0.067 0.000 1.135 475 W HN -0.040 nan 8.180 nan 0.000 0.514 476 Q N 0.463 120.571 119.800 0.514 0.000 2.119 476 Q HA -0.187 4.152 4.340 -0.001 0.000 0.201 476 Q C 1.975 178.033 176.000 0.097 0.000 0.972 476 Q CA 1.343 57.363 55.803 0.362 0.000 0.847 476 Q CB -0.241 28.732 28.738 0.390 0.000 0.903 476 Q HN 0.155 nan 8.270 nan 0.000 0.433 477 K N 0.537 120.971 120.400 0.057 0.000 2.097 477 K HA -0.009 4.310 4.320 -0.001 0.000 0.205 477 K C 1.834 178.405 176.600 -0.048 0.000 1.050 477 K CA 1.095 57.379 56.287 -0.006 0.000 0.938 477 K CB -0.415 32.078 32.500 -0.011 0.000 0.718 477 K HN 0.173 nan 8.250 nan 0.000 0.442 478 A N 0.774 123.550 122.820 -0.074 0.000 1.877 478 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 478 A C 1.627 179.096 177.584 -0.192 0.000 1.186 478 A CA 1.512 53.470 52.037 -0.131 0.000 0.620 478 A CB -0.351 18.553 19.000 -0.160 0.000 0.822 478 A HN 0.259 nan 8.150 nan 0.000 0.443 479 R N -0.514 119.814 120.500 -0.286 0.000 2.423 479 R HA 0.123 4.462 4.340 -0.001 0.000 0.248 479 R C 0.097 176.302 176.300 -0.158 0.000 1.019 479 R CA 0.370 56.277 56.100 -0.322 0.000 1.119 479 R CB 0.054 29.949 30.300 -0.674 0.000 1.176 479 R HN 0.481 nan 8.270 nan 0.000 0.526 480 D N -0.487 119.853 120.400 -0.100 0.000 2.531 480 D HA 0.102 4.741 4.640 -0.001 0.000 0.263 480 D C 0.280 176.544 176.300 -0.061 0.000 1.057 480 D CA 0.421 54.387 54.000 -0.057 0.000 0.909 480 D CB 0.596 41.380 40.800 -0.026 0.000 1.236 480 D HN -0.026 nan 8.370 nan 0.000 0.494 493 Q N -1.082 118.719 119.800 0.001 0.000 1.936 493 Q HA -0.271 4.069 4.340 -0.001 0.000 0.357 493 Q C 0.358 176.381 176.000 0.038 0.000 0.853 493 Q CA 2.496 58.360 55.803 0.102 0.000 0.966 493 Q CB -1.924 26.962 28.738 0.247 0.000 2.301 493 Q HN 0.410 nan 8.270 nan 0.000 0.757 494 S N 1.109 116.829 115.700 0.033 0.000 2.588 494 S HA 0.380 4.849 4.470 -0.001 0.000 0.245 494 S C -0.029 174.641 174.600 0.117 0.000 1.021 494 S CA -0.360 57.879 58.200 0.064 0.000 1.006 494 S CB 0.493 63.684 63.200 -0.015 0.000 0.830 494 S HN 0.346 nan 8.310 nan 0.000 0.468 495 Q N 1.034 120.936 119.800 0.171 0.000 2.241 495 Q HA 0.495 4.835 4.340 -0.001 0.000 0.254 495 Q C -1.163 174.996 176.000 0.265 0.000 0.917 495 Q CA -0.781 55.159 55.803 0.228 0.000 0.919 495 Q CB 1.745 30.677 28.738 0.323 0.000 1.237 495 Q HN 0.395 nan 8.270 nan 0.000 0.434 496 L N 3.737 125.071 121.223 0.185 0.000 2.315 496 L HA 0.037 4.376 4.340 -0.001 0.000 0.283 496 L C 0.550 177.454 176.870 0.056 0.000 1.089 496 L CA 0.173 55.086 54.840 0.122 0.000 0.833 496 L CB 0.575 42.690 42.059 0.093 0.000 1.170 496 L HN 0.762 nan 8.230 nan 0.000 0.442 497 L N 5.431 126.662 121.223 0.013 0.000 2.129 497 L HA -0.177 4.162 4.340 -0.001 0.000 0.212 497 L C 2.232 178.934 176.870 -0.280 0.000 1.087 497 L CA 2.282 57.002 54.840 -0.200 0.000 0.757 497 L CB -0.636 41.404 42.059 -0.033 0.000 0.896 497 L HN 0.813 nan 8.230 nan 0.000 0.434 498 A N -1.780 120.939 122.820 -0.168 0.000 2.019 498 A HA -0.094 4.225 4.320 -0.001 0.000 0.219 498 A C 2.099 179.620 177.584 -0.104 0.000 1.164 498 A CA 1.936 53.893 52.037 -0.132 0.000 0.644 498 A CB -0.631 18.311 19.000 -0.096 0.000 0.805 498 A HN 0.349 nan 8.150 nan 0.000 0.449 499 V N -1.253 118.612 119.914 -0.081 0.000 2.490 499 V HA 0.070 4.189 4.120 -0.001 0.000 0.238 499 V C 2.766 178.821 176.094 -0.065 0.000 1.056 499 V CA 1.262 63.540 62.300 -0.037 0.000 1.075 499 V CB -1.395 30.443 31.823 0.024 0.000 0.746 499 V HN 0.480 nan 8.190 nan 0.000 0.479 500 G N 0.327 109.075 108.800 -0.087 0.000 2.418 500 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.217 500 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.217 500 G C 0.793 175.486 174.900 -0.344 0.000 1.158 500 G CA 1.128 46.197 45.100 -0.052 0.000 0.771 500 G HN 0.506 nan 8.290 nan 0.000 0.545 501 N N -0.339 117.899 118.700 -0.771 0.000 2.750 501 N HA 0.346 5.085 4.740 -0.001 0.000 0.253 501 N C -2.215 173.052 175.510 -0.405 0.000 1.408 501 N CA -1.791 50.832 53.050 -0.711 0.000 0.780 501 N CB 1.780 39.428 38.487 -1.398 0.000 1.191 501 N HN -0.137 nan 8.380 nan 0.000 0.511 502 P HA -0.021 nan 4.420 nan 0.000 0.226 502 P C 1.013 178.255 177.300 -0.098 0.000 1.153 502 P CA 1.008 64.023 63.100 -0.142 0.000 0.777 502 P CB 0.159 31.806 31.700 -0.089 0.000 0.794 503 T N -4.912 109.589 114.554 -0.088 0.000 3.055 503 T HA -0.047 4.303 4.350 -0.001 0.000 0.265 503 T C 0.861 175.545 174.700 -0.026 0.000 1.111 503 T CA -0.037 62.041 62.100 -0.037 0.000 1.118 503 T CB -0.875 67.984 68.868 -0.015 0.000 0.909 503 T HN 0.029 nan 8.240 nan 0.000 0.501 504 D N 0.996 121.355 120.400 -0.068 0.000 2.571 504 D HA -0.028 4.612 4.640 -0.001 0.000 0.231 504 D C 1.040 177.354 176.300 0.023 0.000 1.133 504 D CA -0.028 53.955 54.000 -0.029 0.000 0.862 504 D CB 0.748 41.499 40.800 -0.082 0.000 1.179 504 D HN 0.087 nan 8.370 nan 0.000 0.474 505 L N 4.288 125.549 121.223 0.064 0.000 2.127 505 L HA -0.199 4.141 4.340 -0.001 0.000 0.211 505 L C 2.538 179.466 176.870 0.097 0.000 1.089 505 L CA 1.819 56.712 54.840 0.089 0.000 0.757 505 L CB -0.459 41.668 42.059 0.114 0.000 0.899 505 L HN 0.584 nan 8.230 nan 0.000 0.434 506 A N -0.454 122.433 122.820 0.112 0.000 1.902 506 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 506 A C 2.236 179.877 177.584 0.096 0.000 1.181 506 A CA 1.775 53.902 52.037 0.151 0.000 0.623 506 A CB -0.639 18.520 19.000 0.265 0.000 0.818 506 A HN 0.338 nan 8.150 nan 0.000 0.443 507 I N -0.370 120.222 120.570 0.037 0.000 2.353 507 I HA -0.147 4.023 4.170 -0.001 0.000 0.248 507 I C 2.320 178.436 176.117 -0.002 0.000 1.119 507 I CA 1.011 62.300 61.300 -0.019 0.000 1.417 507 I CB -0.204 37.756 38.000 -0.066 0.000 1.078 507 I HN 0.207 nan 8.210 nan 0.000 0.421 508 E N 0.743 120.955 120.200 0.020 0.000 2.118 508 E HA -0.203 4.147 4.350 -0.001 0.000 0.195 508 E C 2.350 178.973 176.600 0.038 0.000 0.992 508 E CA 1.433 57.849 56.400 0.028 0.000 0.804 508 E CB -0.286 29.441 29.700 0.045 0.000 0.741 508 E HN 0.519 nan 8.360 nan 0.000 0.458 509 A N 0.746 123.602 122.820 0.059 0.000 1.929 509 A HA -0.088 4.231 4.320 -0.001 0.000 0.216 509 A C 2.272 179.889 177.584 0.056 0.000 1.176 509 A CA 0.794 52.873 52.037 0.071 0.000 0.628 509 A CB -0.457 18.601 19.000 0.096 0.000 0.816 509 A HN 0.164 nan 8.150 nan 0.000 0.444 510 I N -1.005 119.587 120.570 0.036 0.000 2.439 510 I HA -0.193 3.976 4.170 -0.001 0.000 0.251 510 I C 2.665 178.783 176.117 0.000 0.000 1.139 510 I CA 0.892 62.198 61.300 0.010 0.000 1.438 510 I CB -0.229 37.748 38.000 -0.038 0.000 1.085 510 I HN 0.252 nan 8.210 nan 0.000 0.427 511 R N 0.162 120.661 120.500 -0.002 0.000 2.092 511 R HA -0.094 4.246 4.340 -0.001 0.000 0.231 511 R C 2.456 178.762 176.300 0.011 0.000 1.119 511 R CA 1.515 57.611 56.100 -0.006 0.000 0.970 511 R CB -0.244 30.049 30.300 -0.012 0.000 0.864 511 R HN 0.273 nan 8.270 nan 0.000 0.440 512 S N 1.200 116.915 115.700 0.025 0.000 2.383 512 S HA -0.118 4.351 4.470 -0.001 0.000 0.227 512 S C 1.767 176.405 174.600 0.063 0.000 1.026 512 S CA 0.816 59.037 58.200 0.036 0.000 0.981 512 S CB -0.180 63.045 63.200 0.041 0.000 0.818 512 S HN 0.167 nan 8.310 nan 0.000 0.472 513 L N 2.381 123.647 121.223 0.072 0.000 2.046 513 L HA 0.011 4.350 4.340 -0.001 0.000 0.208 513 L C 2.339 179.264 176.870 0.092 0.000 1.077 513 L CA 1.665 56.566 54.840 0.102 0.000 0.747 513 L CB -0.547 41.560 42.059 0.080 0.000 0.896 513 L HN 0.156 nan 8.230 nan 0.000 0.432 514 R N -1.198 119.332 120.500 0.051 0.000 2.091 514 R HA -0.167 4.173 4.340 -0.001 0.000 0.238 514 R C 1.939 178.290 176.300 0.086 0.000 1.136 514 R CA 2.067 58.194 56.100 0.044 0.000 0.959 514 R CB -0.469 29.833 30.300 0.004 0.000 0.856 514 R HN 0.434 nan 8.270 nan 0.000 0.437 515 T N 0.171 114.770 114.554 0.074 0.000 2.746 515 T HA -0.076 4.274 4.350 -0.001 0.000 0.267 515 T C 1.943 176.739 174.700 0.160 0.000 1.039 515 T CA 1.668 63.819 62.100 0.084 0.000 1.142 515 T CB -0.150 68.737 68.868 0.030 0.000 0.866 515 T HN 0.271 nan 8.240 nan 0.000 0.444 516 S N 1.167 116.976 115.700 0.182 0.000 2.368 516 S HA 0.021 4.491 4.470 -0.001 0.000 0.224 516 S C 1.959 176.774 174.600 0.359 0.000 1.029 516 S CA 0.626 59.004 58.200 0.296 0.000 0.988 516 S CB -0.415 63.000 63.200 0.357 0.000 0.838 516 S HN 0.178 nan 8.310 nan 0.000 0.462 517 L N 0.844 122.203 121.223 0.226 0.000 1.994 517 L HA -0.015 4.325 4.340 -0.001 0.000 0.208 517 L C 1.214 178.161 176.870 0.127 0.000 1.071 517 L CA 1.412 56.323 54.840 0.119 0.000 0.745 517 L CB -0.654 41.440 42.059 0.058 0.000 0.892 517 L HN 0.339 nan 8.230 nan 0.000 0.431 518 H N -2.238 116.889 119.070 0.095 0.000 2.790 518 H HA 0.160 4.715 4.556 -0.001 0.000 0.358 518 H C 0.696 176.161 175.328 0.228 0.000 1.103 518 H CA 0.775 56.882 56.048 0.099 0.000 1.426 518 H CB 0.387 30.197 29.762 0.079 0.000 1.424 518 H HN 0.170 nan 8.280 nan 0.000 0.599 519 F N 1.925 121.774 119.950 -0.169 0.000 2.532 519 F HA -0.408 4.119 4.527 -0.001 0.000 0.710 519 F C 1.481 177.259 175.800 -0.036 0.000 0.487 519 F CA 2.101 60.079 58.000 -0.036 0.000 0.805 519 F CB -1.929 37.117 39.000 0.076 0.000 1.658 519 F HN 0.548 nan 8.300 nan 0.000 0.269 520 A N 0.785 123.454 122.820 -0.251 0.000 2.119 520 A HA 0.120 4.440 4.320 -0.001 0.000 0.217 520 A C 1.999 179.421 177.584 -0.270 0.000 1.153 520 A CA 1.735 53.570 52.037 -0.337 0.000 0.692 520 A CB -0.528 18.470 19.000 -0.004 0.000 0.799 520 A HN 0.653 nan 8.150 nan 0.000 0.458 521 M N -1.751 117.716 119.600 -0.223 0.000 2.615 521 M HA 0.178 4.657 4.480 -0.001 0.000 0.262 521 M C 0.323 176.485 176.300 -0.229 0.000 1.198 521 M CA 0.399 55.580 55.300 -0.197 0.000 1.165 521 M CB 0.233 32.740 32.600 -0.155 0.000 1.310 521 M HN 0.152 nan 8.290 nan 0.000 0.494 522 M N 1.232 120.653 119.600 -0.299 0.000 3.057 522 M HA 0.134 4.613 4.480 -0.001 0.000 0.246 522 M C 0.783 176.949 176.300 -0.224 0.000 1.289 522 M CA 0.641 55.784 55.300 -0.262 0.000 1.161 522 M CB -1.201 31.189 32.600 -0.351 0.000 1.302 522 M HN 0.418 nan 8.290 nan 0.000 0.483 523 Q N -1.853 117.795 119.800 -0.254 0.000 1.897 523 Q HA 0.271 4.610 4.340 -0.001 0.000 0.200 523 Q C 1.087 176.972 176.000 -0.192 0.000 0.677 523 Q CA 0.645 56.297 55.803 -0.252 0.000 0.808 523 Q CB -0.202 28.277 28.738 -0.432 0.000 1.229 523 Q HN 0.215 nan 8.270 nan 0.000 0.421 524 A N 1.111 123.817 122.820 -0.190 0.000 2.067 524 A HA 0.028 4.347 4.320 -0.001 0.000 0.217 524 A C 0.818 178.339 177.584 -0.106 0.000 1.156 524 A CA 1.094 53.047 52.037 -0.139 0.000 0.683 524 A CB -0.258 18.659 19.000 -0.139 0.000 0.808 524 A HN 0.485 nan 8.150 nan 0.000 0.455 525 Q N -1.277 118.456 119.800 -0.110 0.000 2.460 525 Q HA -0.214 4.125 4.340 -0.001 0.000 0.311 525 Q C -0.954 175.003 176.000 -0.072 0.000 1.396 525 Q CA 0.708 56.460 55.803 -0.085 0.000 0.838 525 Q CB -1.623 27.075 28.738 -0.066 0.000 1.140 525 Q HN 0.698 nan 8.270 nan 0.000 0.415 526 N N -0.397 118.254 118.700 -0.082 0.000 2.504 526 N HA 0.215 4.955 4.740 -0.001 0.000 0.268 526 N C -0.095 175.372 175.510 -0.072 0.000 1.184 526 N CA -0.560 52.450 53.050 -0.066 0.000 0.875 526 N CB 0.915 39.366 38.487 -0.059 0.000 1.630 526 N HN 0.236 nan 8.380 nan 0.000 0.486 527 N N 0.518 119.185 118.700 -0.056 0.000 2.236 527 N HA 0.062 4.801 4.740 -0.001 0.000 0.196 527 N C -0.761 174.720 175.510 -0.047 0.000 1.114 527 N CA 0.038 53.057 53.050 -0.052 0.000 0.859 527 N CB 0.746 39.209 38.487 -0.040 0.000 0.982 527 N HN 0.125 nan 8.380 nan 0.000 0.493 528 V N 2.023 121.911 119.914 -0.044 0.000 2.465 528 V HA 0.402 4.521 4.120 -0.001 0.000 0.279 528 V C -0.206 175.862 176.094 -0.043 0.000 1.045 528 V CA -0.853 61.425 62.300 -0.035 0.000 0.938 528 V CB 1.223 33.037 31.823 -0.015 0.000 0.986 528 V HN 0.205 nan 8.190 nan 0.000 0.467 529 L N 5.627 126.824 121.223 -0.044 0.000 2.385 529 L HA 0.731 5.071 4.340 -0.001 0.000 0.273 529 L C -0.637 176.210 176.870 -0.038 0.000 0.990 529 L CA -0.415 54.391 54.840 -0.057 0.000 0.821 529 L CB 1.791 43.807 42.059 -0.072 0.000 1.279 529 L HN 0.783 nan 8.230 nan 0.000 0.412 530 M N 5.053 124.624 119.600 -0.048 0.000 2.336 530 M HA 0.559 5.039 4.480 -0.001 0.000 0.342 530 M C -1.375 174.893 176.300 -0.053 0.000 1.128 530 M CA -0.590 54.694 55.300 -0.027 0.000 1.016 530 M CB 1.703 34.294 32.600 -0.015 0.000 1.665 530 M HN 0.805 nan 8.290 nan 0.000 0.445 531 M N 4.037 123.625 119.600 -0.021 0.000 2.125 531 M HA 0.409 4.889 4.480 -0.001 0.000 0.321 531 M C -0.892 175.416 176.300 0.013 0.000 0.983 531 M CA 0.118 55.408 55.300 -0.018 0.000 0.934 531 M CB 1.823 34.419 32.600 -0.007 0.000 1.542 531 M HN 0.746 nan 8.290 nan 0.000 0.424 532 T N 2.423 116.985 114.554 0.013 0.000 2.916 532 T HA 0.947 5.296 4.350 -0.001 0.000 0.292 532 T C -0.511 174.238 174.700 0.082 0.000 1.064 532 T CA -0.501 61.644 62.100 0.076 0.000 1.011 532 T CB 1.413 70.374 68.868 0.155 0.000 1.152 532 T HN 0.774 nan 8.240 nan 0.000 0.510 533 G N 0.535 109.398 108.800 0.105 0.000 2.714 533 G HA2 0.549 4.509 3.960 -0.001 0.000 0.292 533 G HA3 0.549 4.509 3.960 -0.001 0.000 0.292 533 G C 0.606 175.568 174.900 0.103 0.000 1.308 533 G CA -0.435 44.720 45.100 0.091 0.000 0.964 533 G HN 0.634 nan 8.290 nan 0.000 0.484 534 V N 0.155 120.116 119.914 0.079 0.000 2.273 534 V HA 0.104 4.224 4.120 -0.001 0.000 0.242 534 V C 1.609 177.728 176.094 0.041 0.000 1.035 534 V CA 1.964 64.302 62.300 0.063 0.000 1.013 534 V CB -0.263 31.588 31.823 0.048 0.000 0.652 534 V HN 0.878 nan 8.190 nan 0.000 0.452 535 S N -0.746 114.976 115.700 0.036 0.000 2.671 535 S HA 0.657 5.126 4.470 -0.001 0.000 0.299 535 S C -3.154 171.466 174.600 0.033 0.000 1.116 535 S CA -1.638 56.578 58.200 0.027 0.000 0.912 535 S CB 2.007 65.217 63.200 0.018 0.000 1.130 535 S HN 0.104 nan 8.310 nan 0.000 0.501 536 P HA 0.296 nan 4.420 nan 0.000 0.272 536 P C -0.139 177.186 177.300 0.042 0.000 1.223 536 P CA 0.286 63.409 63.100 0.039 0.000 0.784 536 P CB 0.580 32.301 31.700 0.036 0.000 0.923 537 S N 0.800 116.532 115.700 0.055 0.000 3.697 537 S HA -0.149 4.320 4.470 -0.001 0.000 0.388 537 S C 0.602 175.227 174.600 0.043 0.000 0.941 537 S CA 0.823 59.058 58.200 0.057 0.000 1.247 537 S CB -1.986 61.245 63.200 0.051 0.000 0.904 537 S HN 0.528 nan 8.310 nan 0.000 0.518 538 I N -1.898 118.701 120.570 0.048 0.000 4.288 538 I HA 0.595 4.764 4.170 -0.001 0.000 0.331 538 I C 1.426 177.569 176.117 0.043 0.000 1.322 538 I CA 0.262 61.586 61.300 0.041 0.000 1.149 538 I CB 0.439 38.467 38.000 0.045 0.000 1.112 538 I HN 0.777 nan 8.210 nan 0.000 0.403 539 G N 3.011 111.853 108.800 0.069 0.000 2.143 539 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.175 539 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.175 539 G C 0.794 175.811 174.900 0.195 0.000 1.004 539 G CA 0.338 45.511 45.100 0.121 0.000 0.671 539 G HN 0.503 nan 8.290 nan 0.000 0.512 540 M N -1.053 118.621 119.600 0.124 0.000 2.213 540 M HA 0.018 4.498 4.480 -0.001 0.000 0.263 540 M C 1.937 178.290 176.300 0.088 0.000 1.062 540 M CA 2.360 57.721 55.300 0.101 0.000 1.105 540 M CB -1.122 31.520 32.600 0.069 0.000 1.385 540 M HN 0.017 nan 8.290 nan 0.000 0.417 541 T N 1.013 115.611 114.554 0.073 0.000 2.812 541 T HA -0.063 4.286 4.350 -0.001 0.000 0.264 541 T C 1.364 176.115 174.700 0.086 0.000 1.042 541 T CA 1.532 63.640 62.100 0.014 0.000 1.140 541 T CB -0.538 68.249 68.868 -0.135 0.000 0.870 541 T HN 0.511 nan 8.240 nan 0.000 0.445 542 F N 2.329 122.296 119.950 0.029 0.000 2.069 542 F HA -0.173 4.353 4.527 -0.001 0.000 0.298 542 F C 2.181 178.009 175.800 0.047 0.000 1.113 542 F CA 1.163 59.200 58.000 0.063 0.000 1.214 542 F CB -0.650 38.400 39.000 0.083 0.000 0.978 542 F HN -0.098 nan 8.300 nan 0.000 0.474 543 V N -0.312 119.692 119.914 0.150 0.000 2.295 543 V HA -0.345 3.775 4.120 -0.001 0.000 0.246 543 V C 2.788 178.843 176.094 -0.066 0.000 1.049 543 V CA 1.802 64.112 62.300 0.017 0.000 1.024 543 V CB -1.244 30.661 31.823 0.136 0.000 0.648 543 V HN 0.731 nan 8.190 nan 0.000 0.447 544 C N 0.200 119.490 119.300 -0.017 0.000 2.413 544 C HA -0.178 4.281 4.460 -0.001 0.000 0.278 544 C C 3.138 178.097 174.990 -0.052 0.000 1.224 544 C CA 1.195 60.195 59.018 -0.030 0.000 1.732 544 C CB -1.223 26.516 27.740 -0.001 0.000 2.050 544 C HN 0.613 nan 8.230 nan 0.000 0.463 545 A N 0.229 123.037 122.820 -0.020 0.000 1.877 545 A HA -0.222 4.098 4.320 -0.001 0.000 0.216 545 A C 1.847 179.406 177.584 -0.042 0.000 1.186 545 A CA 2.352 54.422 52.037 0.054 0.000 0.620 545 A CB -1.028 18.023 19.000 0.085 0.000 0.822 545 A HN 0.802 nan 8.150 nan 0.000 0.443 546 N N -0.700 117.899 118.700 -0.169 0.000 2.223 546 N HA -0.106 4.633 4.740 -0.001 0.000 0.185 546 N C 1.557 176.947 175.510 -0.200 0.000 1.016 546 N CA 1.192 54.104 53.050 -0.230 0.000 0.863 546 N CB -0.198 38.024 38.487 -0.442 0.000 0.983 546 N HN 0.421 nan 8.380 nan 0.000 0.429 547 L N 0.887 122.000 121.223 -0.182 0.000 2.005 547 L HA 0.029 4.369 4.340 -0.001 0.000 0.207 547 L C 2.075 178.813 176.870 -0.220 0.000 1.072 547 L CA 1.473 56.219 54.840 -0.155 0.000 0.744 547 L CB -0.997 40.997 42.059 -0.107 0.000 0.895 547 L HN 0.124 nan 8.230 nan 0.000 0.433 548 A N -0.170 122.459 122.820 -0.318 0.000 1.873 548 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 548 A C 2.487 179.639 177.584 -0.720 0.000 1.193 548 A CA 2.458 54.151 52.037 -0.572 0.000 0.629 548 A CB -1.435 17.065 19.000 -0.834 0.000 0.826 548 A HN 0.626 nan 8.150 nan 0.000 0.447 549 A N -0.919 121.519 122.820 -0.636 0.000 1.873 549 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 549 A C 2.291 179.764 177.584 -0.185 0.000 1.193 549 A CA 2.113 53.967 52.037 -0.305 0.000 0.629 549 A CB -1.167 17.801 19.000 -0.054 0.000 0.826 549 A HN 0.545 nan 8.150 nan 0.000 0.447 550 V N -0.091 119.724 119.914 -0.165 0.000 2.515 550 V HA -0.215 3.905 4.120 -0.001 0.000 0.250 550 V C 2.352 178.383 176.094 -0.106 0.000 1.058 550 V CA 1.908 64.141 62.300 -0.112 0.000 1.064 550 V CB -0.479 31.285 31.823 -0.098 0.000 0.675 550 V HN 0.576 nan 8.190 nan 0.000 0.461 551 I N 0.357 120.841 120.570 -0.143 0.000 2.286 551 I HA -0.177 3.992 4.170 -0.001 0.000 0.245 551 I C 2.641 178.701 176.117 -0.095 0.000 1.104 551 I CA 1.579 62.813 61.300 -0.110 0.000 1.397 551 I CB -0.463 37.465 38.000 -0.120 0.000 1.072 551 I HN 0.464 nan 8.210 nan 0.000 0.417 552 S N 0.526 116.146 115.700 -0.134 0.000 2.399 552 S HA -0.243 4.227 4.470 -0.001 0.000 0.231 552 S C 1.856 176.441 174.600 -0.024 0.000 1.022 552 S CA 0.988 59.151 58.200 -0.062 0.000 0.983 552 S CB -0.533 62.643 63.200 -0.041 0.000 0.803 552 S HN 0.508 nan 8.310 nan 0.000 0.480 553 Q N 0.273 120.051 119.800 -0.037 0.000 2.500 553 Q HA 0.057 4.396 4.340 -0.001 0.000 0.213 553 Q C 1.005 176.990 176.000 -0.025 0.000 0.974 553 Q CA 1.086 56.875 55.803 -0.023 0.000 0.918 553 Q CB -0.273 28.447 28.738 -0.029 0.000 0.980 553 Q HN 0.514 nan 8.270 nan 0.000 0.505 554 T N 0.481 115.016 114.554 -0.033 0.000 3.163 554 T HA 0.042 4.392 4.350 -0.001 0.000 0.252 554 T C -0.161 174.524 174.700 -0.025 0.000 1.056 554 T CA -0.112 61.966 62.100 -0.036 0.000 0.947 554 T CB -0.273 68.566 68.868 -0.049 0.000 1.016 554 T HN 0.451 nan 8.240 nan 0.000 0.554 555 N N 2.037 120.729 118.700 -0.012 0.000 2.681 555 N HA -0.155 4.585 4.740 -0.001 0.000 0.259 555 N C -1.157 174.354 175.510 0.001 0.000 1.066 555 N CA 0.639 53.688 53.050 -0.002 0.000 0.717 555 N CB -0.453 38.031 38.487 -0.005 0.000 0.885 555 N HN 0.254 nan 8.380 nan 0.000 0.547 556 K N 1.539 121.944 120.400 0.007 0.000 2.498 556 K HA 0.344 4.664 4.320 -0.001 0.000 0.254 556 K C -0.564 176.061 176.600 0.041 0.000 0.933 556 K CA -0.761 55.536 56.287 0.017 0.000 0.806 556 K CB 1.558 34.065 32.500 0.012 0.000 1.301 556 K HN 0.202 nan 8.250 nan 0.000 0.432 557 R N 1.585 122.123 120.500 0.064 0.000 2.220 557 R HA 0.272 4.611 4.340 -0.001 0.000 0.340 557 R C -0.209 176.251 176.300 0.266 0.000 1.076 557 R CA -0.456 55.730 56.100 0.144 0.000 0.920 557 R CB 0.498 30.831 30.300 0.054 0.000 1.062 557 R HN 0.177 nan 8.270 nan 0.000 0.469 558 V N 4.968 125.008 119.914 0.210 0.000 2.427 558 V HA 0.332 4.451 4.120 -0.001 0.000 0.286 558 V C -0.399 175.702 176.094 0.011 0.000 1.034 558 V CA -0.934 61.406 62.300 0.067 0.000 0.893 558 V CB 1.558 33.308 31.823 -0.121 0.000 0.982 558 V HN 0.479 nan 8.190 nan 0.000 0.452 559 L N 5.796 126.840 121.223 -0.299 0.000 2.333 559 L HA 0.713 5.053 4.340 -0.001 0.000 0.280 559 L C -0.961 175.817 176.870 -0.154 0.000 1.004 559 L CA -0.428 54.120 54.840 -0.487 0.000 0.820 559 L CB 1.562 42.857 42.059 -1.274 0.000 1.247 559 L HN 0.644 nan 8.230 nan 0.000 0.416 560 L N 6.517 127.761 121.223 0.035 0.000 2.287 560 L HA 0.628 4.968 4.340 -0.001 0.000 0.287 560 L C -1.070 175.828 176.870 0.048 0.000 1.022 560 L CA -0.033 54.863 54.840 0.092 0.000 0.814 560 L CB 1.104 43.336 42.059 0.287 0.000 1.217 560 L HN 0.569 nan 8.230 nan 0.000 0.420 561 I N 4.414 125.008 120.570 0.040 0.000 2.339 561 I HA 0.264 4.433 4.170 -0.001 0.000 0.290 561 I C -0.475 175.691 176.117 0.082 0.000 0.994 561 I CA -0.506 60.833 61.300 0.064 0.000 1.191 561 I CB 1.350 39.396 38.000 0.077 0.000 1.343 561 I HN 0.536 nan 8.210 nan 0.000 0.458 562 D N 5.876 126.323 120.400 0.079 0.000 2.422 562 D HA 0.167 4.806 4.640 -0.001 0.000 0.227 562 D C 0.449 176.796 176.300 0.077 0.000 1.190 562 D CA -0.244 53.797 54.000 0.068 0.000 0.905 562 D CB 0.744 41.585 40.800 0.067 0.000 1.034 562 D HN 0.538 nan 8.370 nan 0.000 0.507 563 C N 2.332 121.679 119.300 0.079 0.000 2.626 563 C HA 0.085 4.545 4.460 -0.001 0.000 0.266 563 C C 0.914 175.920 174.990 0.026 0.000 1.317 563 C CA -0.489 58.568 59.018 0.065 0.000 1.716 563 C CB -0.957 26.827 27.740 0.074 0.000 1.819 563 C HN 0.523 nan 8.230 nan 0.000 0.578 564 D N 0.881 121.298 120.400 0.029 0.000 2.517 564 D HA 0.169 4.809 4.640 -0.001 0.000 0.220 564 D C 0.913 177.232 176.300 0.033 0.000 1.158 564 D CA 0.045 54.059 54.000 0.022 0.000 0.992 564 D CB 0.064 40.871 40.800 0.012 0.000 1.058 564 D HN 0.395 nan 8.370 nan 0.000 0.516 565 M N 1.597 121.211 119.600 0.023 0.000 2.682 565 M HA 0.061 4.540 4.480 -0.001 0.000 0.235 565 M C 1.492 177.809 176.300 0.028 0.000 1.114 565 M CA 0.354 55.669 55.300 0.025 0.000 1.053 565 M CB 0.435 33.041 32.600 0.010 0.000 1.599 565 M HN 0.127 nan 8.290 nan 0.000 0.520 566 R N 0.338 120.857 120.500 0.031 0.000 2.072 566 R HA 0.117 4.456 4.340 -0.001 0.000 0.214 566 R C 1.226 177.559 176.300 0.054 0.000 1.168 566 R CA 0.766 56.886 56.100 0.034 0.000 1.020 566 R CB 0.313 30.628 30.300 0.024 0.000 0.914 566 R HN 0.162 nan 8.270 nan 0.000 0.449 567 K N 0.247 120.686 120.400 0.066 0.000 2.483 567 K HA 0.213 4.532 4.320 -0.001 0.000 0.206 567 K C 0.089 176.769 176.600 0.133 0.000 1.086 567 K CA -0.155 56.192 56.287 0.100 0.000 1.052 567 K CB 1.867 34.424 32.500 0.095 0.000 0.904 567 K HN 0.124 nan 8.250 nan 0.000 0.557 568 G N 1.196 110.055 108.800 0.097 0.000 2.321 568 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.237 568 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.237 568 G C 0.161 175.169 174.900 0.180 0.000 1.282 568 G CA 0.361 45.505 45.100 0.073 0.000 0.886 568 G HN 0.481 nan 8.290 nan 0.000 0.528 569 Y N -1.245 119.079 120.300 0.040 0.000 2.666 569 Y HA 0.161 4.710 4.550 -0.001 0.000 0.260 569 Y C 2.075 177.813 175.900 -0.271 0.000 1.089 569 Y CA 0.378 58.384 58.100 -0.158 0.000 1.246 569 Y CB -0.759 37.626 38.460 -0.127 0.000 1.353 569 Y HN 0.565 nan 8.280 nan 0.000 0.558 570 T N -1.143 113.338 114.554 -0.122 0.000 2.714 570 T HA -0.409 3.940 4.350 -0.001 0.000 0.268 570 T C 1.689 176.382 174.700 -0.012 0.000 1.036 570 T CA 2.384 64.456 62.100 -0.046 0.000 1.148 570 T CB -1.126 67.737 68.868 -0.009 0.000 0.856 570 T HN 0.762 nan 8.240 nan 0.000 0.462 571 H N 1.528 120.630 119.070 0.053 0.000 2.352 571 H HA 0.004 4.559 4.556 -0.001 0.000 0.299 571 H C 1.992 177.355 175.328 0.058 0.000 1.097 571 H CA 1.700 57.768 56.048 0.035 0.000 1.311 571 H CB -0.770 29.012 29.762 0.033 0.000 1.377 571 H HN 0.511 nan 8.280 nan 0.000 0.504 572 E N 0.712 120.664 120.200 -0.415 0.000 2.051 572 E HA -0.115 4.235 4.350 -0.001 0.000 0.192 572 E C 2.483 179.070 176.600 -0.023 0.000 0.991 572 E CA 1.193 57.497 56.400 -0.160 0.000 0.799 572 E CB -0.047 29.532 29.700 -0.202 0.000 0.748 572 E HN 0.331 nan 8.360 nan 0.000 0.449 573 L N 0.160 121.410 121.223 0.045 0.000 2.156 573 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 573 L C 1.495 178.397 176.870 0.053 0.000 1.095 573 L CA 1.583 56.487 54.840 0.107 0.000 0.770 573 L CB 0.156 42.357 42.059 0.236 0.000 0.914 573 L HN 0.042 nan 8.230 nan 0.000 0.439 574 L N -0.125 121.099 121.223 0.001 0.000 2.808 574 L HA 0.461 4.800 4.340 -0.001 0.000 0.246 574 L C 0.960 177.797 176.870 -0.055 0.000 1.153 574 L CA 0.097 54.900 54.840 -0.063 0.000 0.956 574 L CB -0.267 41.675 42.059 -0.195 0.000 1.270 574 L HN 0.322 nan 8.230 nan 0.000 0.528 575 G N 1.336 110.133 108.800 -0.006 0.000 2.392 575 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.290 575 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.290 575 G C -0.094 174.815 174.900 0.015 0.000 1.032 575 G CA 0.426 45.533 45.100 0.011 0.000 1.269 575 G HN 0.245 nan 8.290 nan 0.000 0.511 576 T N 1.324 115.909 114.554 0.052 0.000 2.903 576 T HA 0.584 4.933 4.350 -0.001 0.000 0.299 576 T C 0.242 175.001 174.700 0.099 0.000 1.093 576 T CA -0.482 61.652 62.100 0.058 0.000 1.002 576 T CB 1.452 70.345 68.868 0.042 0.000 1.127 576 T HN 0.700 nan 8.240 nan 0.000 0.488 577 N N 1.256 119.986 118.700 0.049 0.000 2.483 577 N HA 0.146 4.885 4.740 -0.001 0.000 0.269 577 N C 0.037 175.521 175.510 -0.043 0.000 1.209 577 N CA -0.439 52.624 53.050 0.022 0.000 0.969 577 N CB 0.573 39.063 38.487 0.006 0.000 1.173 577 N HN 0.451 nan 8.380 nan 0.000 0.475 578 N N 0.037 118.655 118.700 -0.136 0.000 2.268 578 N HA 0.072 4.811 4.740 -0.001 0.000 0.204 578 N C -0.885 174.544 175.510 -0.134 0.000 1.124 578 N CA -0.284 52.610 53.050 -0.260 0.000 0.838 578 N CB 0.050 38.215 38.487 -0.537 0.000 0.994 578 N HN 0.363 nan 8.380 nan 0.000 0.489 579 V N 2.139 122.008 119.914 -0.075 0.000 2.529 579 V HA 0.037 4.156 4.120 -0.001 0.000 0.292 579 V C 0.200 176.269 176.094 -0.041 0.000 1.028 579 V CA -0.497 61.774 62.300 -0.048 0.000 1.074 579 V CB 0.218 32.023 31.823 -0.029 0.000 0.958 579 V HN 0.445 nan 8.190 nan 0.000 0.481 580 N N 3.188 121.866 118.700 -0.037 0.000 2.696 580 N HA -0.148 4.592 4.740 -0.001 0.000 0.256 580 N C 0.406 175.898 175.510 -0.031 0.000 1.031 580 N CA 1.103 54.133 53.050 -0.033 0.000 0.730 580 N CB -0.702 37.767 38.487 -0.031 0.000 0.894 580 N HN 0.971 nan 8.380 nan 0.000 0.544 581 G N -0.375 108.405 108.800 -0.034 0.000 2.510 581 G HA2 0.411 4.370 3.960 -0.001 0.000 0.280 581 G HA3 0.411 4.370 3.960 -0.001 0.000 0.280 581 G C 1.388 176.286 174.900 -0.004 0.000 1.386 581 G CA -0.198 44.889 45.100 -0.023 0.000 1.047 581 G HN 0.234 nan 8.290 nan 0.000 0.527 582 L N 0.367 121.601 121.223 0.019 0.000 2.021 582 L HA -0.167 4.172 4.340 -0.001 0.000 0.215 582 L C 3.033 179.925 176.870 0.037 0.000 1.074 582 L CA 2.927 57.796 54.840 0.048 0.000 0.760 582 L CB -0.726 41.384 42.059 0.085 0.000 0.889 582 L HN 0.576 nan 8.230 nan 0.000 0.433 583 S N -0.912 114.800 115.700 0.019 0.000 2.359 583 S HA -0.288 4.181 4.470 -0.001 0.000 0.223 583 S C 1.897 176.499 174.600 0.004 0.000 1.039 583 S CA 1.861 60.067 58.200 0.010 0.000 1.042 583 S CB -0.401 62.799 63.200 -0.000 0.000 0.915 583 S HN 0.638 nan 8.310 nan 0.000 0.439 584 E N 0.928 121.124 120.200 -0.006 0.000 2.051 584 E HA -0.010 4.339 4.350 -0.001 0.000 0.192 584 E C 2.009 178.600 176.600 -0.014 0.000 0.991 584 E CA 1.469 57.861 56.400 -0.013 0.000 0.799 584 E CB -0.433 29.254 29.700 -0.021 0.000 0.748 584 E HN 0.647 nan 8.360 nan 0.000 0.449 585 I N 0.448 121.010 120.570 -0.014 0.000 2.151 585 I HA -0.312 3.857 4.170 -0.001 0.000 0.243 585 I C 2.126 178.238 176.117 -0.008 0.000 1.080 585 I CA 1.177 62.463 61.300 -0.024 0.000 1.339 585 I CB -0.304 37.679 38.000 -0.030 0.000 1.039 585 I HN 0.095 nan 8.210 nan 0.000 0.409 586 L N -0.091 121.145 121.223 0.021 0.000 2.109 586 L HA -0.165 4.174 4.340 -0.001 0.000 0.207 586 L C 2.538 179.418 176.870 0.017 0.000 1.086 586 L CA 1.116 55.977 54.840 0.036 0.000 0.760 586 L CB -0.458 41.641 42.059 0.066 0.000 0.910 586 L HN 0.267 nan 8.230 nan 0.000 0.437 587 I N 0.295 120.869 120.570 0.007 0.000 2.530 587 I HA -0.206 3.964 4.170 -0.001 0.000 0.257 587 I C 1.275 177.390 176.117 -0.005 0.000 1.179 587 I CA 1.212 62.512 61.300 0.000 0.000 1.440 587 I CB -0.156 37.843 38.000 -0.003 0.000 1.087 587 I HN 0.544 nan 8.210 nan 0.000 0.440 588 G N 0.929 109.723 108.800 -0.010 0.000 2.131 588 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.201 588 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.201 588 G C 0.315 175.201 174.900 -0.023 0.000 1.000 588 G CA 0.135 45.225 45.100 -0.017 0.000 0.680 588 G HN 0.485 nan 8.290 nan 0.000 0.514 589 Q N 0.075 119.861 119.800 -0.024 0.000 2.773 589 Q HA 0.533 4.872 4.340 -0.001 0.000 0.373 589 Q C 0.052 176.032 176.000 -0.033 0.000 0.940 589 Q CA 0.320 56.108 55.803 -0.025 0.000 1.015 589 Q CB 0.373 29.100 28.738 -0.019 0.000 1.349 589 Q HN 1.578 nan 8.270 nan 0.000 0.413 590 G N 1.810 110.584 108.800 -0.045 0.000 2.238 590 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.276 590 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.276 590 G C -1.752 173.096 174.900 -0.087 0.000 1.744 590 G CA -0.990 44.075 45.100 -0.059 0.000 0.912 590 G HN 0.379 nan 8.290 nan 0.000 0.744 591 D N 0.934 121.270 120.400 -0.106 0.000 2.350 591 D HA 0.391 5.031 4.640 -0.001 0.000 0.249 591 D C 1.778 177.927 176.300 -0.250 0.000 1.119 591 D CA -0.460 53.445 54.000 -0.158 0.000 0.886 591 D CB 0.828 41.543 40.800 -0.143 0.000 1.195 591 D HN 0.256 nan 8.370 nan 0.000 0.437 592 I N 1.912 122.275 120.570 -0.346 0.000 2.286 592 I HA -0.254 3.916 4.170 -0.001 0.000 0.248 592 I C 1.975 177.436 176.117 -1.094 0.000 1.115 592 I CA 1.037 61.989 61.300 -0.581 0.000 1.392 592 I CB -0.233 37.468 38.000 -0.498 0.000 1.065 592 I HN 0.534 nan 8.210 nan 0.000 0.418 593 T N -0.426 113.594 114.554 -0.889 0.000 2.777 593 T HA -0.133 4.217 4.350 -0.001 0.000 0.266 593 T C 1.865 176.357 174.700 -0.348 0.000 1.040 593 T CA 1.892 63.511 62.100 -0.802 0.000 1.141 593 T CB -0.550 68.149 68.868 -0.283 0.000 0.868 593 T HN 0.354 nan 8.240 nan 0.000 0.444 594 T N 2.269 116.687 114.554 -0.226 0.000 2.788 594 T HA 0.023 4.372 4.350 -0.001 0.000 0.268 594 T C 2.432 177.099 174.700 -0.054 0.000 1.044 594 T CA 0.908 62.957 62.100 -0.085 0.000 1.139 594 T CB -0.759 68.064 68.868 -0.074 0.000 0.867 594 T HN 0.446 nan 8.240 nan 0.000 0.454 595 A N 2.421 125.161 122.820 -0.134 0.000 1.899 595 A HA -0.095 4.225 4.320 -0.001 0.000 0.230 595 A C 1.664 179.278 177.584 0.050 0.000 1.593 595 A CA 1.751 53.748 52.037 -0.067 0.000 0.728 595 A CB -1.572 17.344 19.000 -0.140 0.000 0.848 595 A HN 0.790 nan 8.150 nan 0.000 0.490 596 A N -0.277 122.648 122.820 0.174 0.000 2.565 596 A HA 0.387 4.707 4.320 -0.001 0.000 0.237 596 A C 0.315 177.988 177.584 0.147 0.000 1.053 596 A CA 0.595 52.770 52.037 0.230 0.000 0.755 596 A CB -0.101 19.169 19.000 0.450 0.000 0.980 596 A HN 0.537 nan 8.150 nan 0.000 0.506 597 K N 3.269 123.727 120.400 0.098 0.000 2.345 597 K HA 0.485 4.804 4.320 -0.001 0.000 0.255 597 K C -3.006 173.616 176.600 0.038 0.000 0.934 597 K CA -1.835 54.485 56.287 0.057 0.000 0.801 597 K CB 2.018 34.534 32.500 0.026 0.000 1.137 597 K HN 0.376 nan 8.250 nan 0.000 0.424 598 P HA 0.029 nan 4.420 nan 0.000 0.276 598 P C -0.317 176.958 177.300 -0.043 0.000 1.230 598 P CA -0.314 62.796 63.100 0.017 0.000 0.776 598 P CB 0.818 32.539 31.700 0.036 0.000 0.888 599 T N -1.948 112.537 114.554 -0.116 0.000 2.884 599 T HA 0.230 4.579 4.350 -0.001 0.000 0.277 599 T C 1.357 175.999 174.700 -0.095 0.000 0.976 599 T CA -0.156 61.831 62.100 -0.189 0.000 0.956 599 T CB 0.211 68.777 68.868 -0.503 0.000 1.113 599 T HN 0.294 nan 8.240 nan 0.000 0.554 600 S N -0.655 114.998 115.700 -0.080 0.000 2.547 600 S HA 0.058 4.527 4.470 -0.001 0.000 0.235 600 S C 0.414 175.023 174.600 0.014 0.000 0.980 600 S CA 0.072 58.262 58.200 -0.017 0.000 0.941 600 S CB -0.951 62.247 63.200 -0.002 0.000 0.763 600 S HN 0.583 nan 8.310 nan 0.000 0.532 601 I N 1.929 122.511 120.570 0.019 0.000 2.354 601 I HA 0.552 4.722 4.170 -0.001 0.000 0.292 601 I C 0.453 176.650 176.117 0.132 0.000 0.989 601 I CA -0.580 60.790 61.300 0.117 0.000 1.188 601 I CB 1.435 39.606 38.000 0.285 0.000 1.342 601 I HN 0.159 nan 8.210 nan 0.000 0.457 602 A N 5.213 128.100 122.820 0.111 0.000 2.445 602 A HA 0.321 4.640 4.320 -0.001 0.000 0.242 602 A C 0.963 178.631 177.584 0.140 0.000 1.075 602 A CA -0.067 52.031 52.037 0.101 0.000 0.777 602 A CB -0.046 18.995 19.000 0.068 0.000 1.013 602 A HN 0.878 nan 8.150 nan 0.000 0.493 603 K N -1.447 119.033 120.400 0.132 0.000 3.349 603 K HA -0.193 4.126 4.320 -0.001 0.000 0.310 603 K C -0.601 176.145 176.600 0.244 0.000 1.267 603 K CA 1.352 57.727 56.287 0.147 0.000 0.920 603 K CB -1.373 31.182 32.500 0.092 0.000 1.240 603 K HN 0.566 nan 8.250 nan 0.000 0.453 604 F N 2.261 122.250 119.950 0.065 0.000 2.434 604 F HA 0.376 4.902 4.527 -0.001 0.000 0.355 604 F C -0.542 175.294 175.800 0.060 0.000 1.115 604 F CA -1.716 56.315 58.000 0.051 0.000 1.010 604 F CB 0.737 39.751 39.000 0.023 0.000 1.234 604 F HN -0.139 nan 8.300 nan 0.000 0.439 605 D N 5.115 125.714 120.400 0.333 0.000 2.228 605 D HA 0.527 5.166 4.640 -0.001 0.000 0.247 605 D C -1.214 175.104 176.300 0.029 0.000 0.995 605 D CA -0.257 53.817 54.000 0.122 0.000 0.903 605 D CB 2.893 43.837 40.800 0.239 0.000 1.205 605 D HN 0.539 nan 8.370 nan 0.000 0.459 606 L N 0.642 121.848 121.223 -0.028 0.000 2.422 606 L HA 0.528 4.867 4.340 -0.001 0.000 0.264 606 L C -1.581 175.300 176.870 0.019 0.000 0.984 606 L CA -0.488 54.340 54.840 -0.021 0.000 0.819 606 L CB 1.816 43.816 42.059 -0.097 0.000 1.330 606 L HN 0.336 nan 8.230 nan 0.000 0.410 607 I N 7.009 127.600 120.570 0.035 0.000 2.388 607 I HA 0.377 4.546 4.170 -0.001 0.000 0.281 607 I C -2.039 174.107 176.117 0.048 0.000 1.046 607 I CA -1.717 59.611 61.300 0.048 0.000 1.187 607 I CB 1.252 39.290 38.000 0.064 0.000 1.351 607 I HN 0.502 nan 8.210 nan 0.000 0.472 608 P HA 0.121 nan 4.420 nan 0.000 0.275 608 P C 0.343 177.665 177.300 0.037 0.000 1.266 608 P CA -0.396 62.739 63.100 0.058 0.000 0.793 608 P CB 0.642 32.363 31.700 0.035 0.000 1.074 609 R N 0.162 120.693 120.500 0.052 0.000 2.105 609 R HA 0.087 4.426 4.340 -0.001 0.000 0.239 609 R C 1.282 177.583 176.300 0.001 0.000 1.135 609 R CA 0.985 57.108 56.100 0.038 0.000 0.967 609 R CB -1.486 28.850 30.300 0.060 0.000 0.861 609 R HN 0.676 nan 8.270 nan 0.000 0.442 610 G N 0.203 108.974 108.800 -0.049 0.000 2.627 610 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.214 610 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.214 610 G C -1.331 173.535 174.900 -0.056 0.000 1.331 610 G CA -0.128 44.935 45.100 -0.060 0.000 0.891 610 G HN 0.463 nan 8.290 nan 0.000 0.539 611 Q N -0.529 119.247 119.800 -0.040 0.000 2.352 611 Q HA 0.408 4.747 4.340 -0.001 0.000 0.260 611 Q C 0.735 176.731 176.000 -0.007 0.000 0.976 611 Q CA -0.418 55.370 55.803 -0.025 0.000 0.881 611 Q CB 0.883 29.608 28.738 -0.020 0.000 1.235 611 Q HN 0.729 nan 8.270 nan 0.000 0.419 612 V N 7.770 127.687 119.914 0.005 0.000 2.452 612 V HA 0.025 4.145 4.120 -0.001 0.000 0.286 612 V C -1.686 174.411 176.094 0.006 0.000 0.995 612 V CA -0.574 61.734 62.300 0.013 0.000 1.116 612 V CB -0.184 31.652 31.823 0.023 0.000 0.954 612 V HN 0.757 nan 8.190 nan 0.000 0.473 613 P HA 0.347 nan 4.420 nan 0.000 0.278 613 P C -2.073 175.227 177.300 -0.000 0.000 1.258 613 P CA -1.862 61.238 63.100 0.000 0.000 0.811 613 P CB 0.703 32.401 31.700 -0.002 0.000 1.063 614 P HA -0.018 nan 4.420 nan 0.000 0.231 614 P C -0.036 177.261 177.300 -0.005 0.000 1.168 614 P CA 1.014 64.113 63.100 -0.002 0.000 0.779 614 P CB 0.110 31.809 31.700 -0.002 0.000 0.844 615 N N -0.954 117.742 118.700 -0.007 0.000 2.813 615 N HA 0.194 4.934 4.740 -0.001 0.000 0.282 615 N C -2.549 172.950 175.510 -0.018 0.000 1.748 615 N CA -1.931 51.112 53.050 -0.012 0.000 0.860 615 N CB 0.897 39.378 38.487 -0.010 0.000 1.204 615 N HN -0.057 nan 8.380 nan 0.000 0.490 616 P HA -0.113 nan 4.420 nan 0.000 0.215 616 P C 1.559 178.827 177.300 -0.053 0.000 1.157 616 P CA 1.572 64.653 63.100 -0.031 0.000 0.863 616 P CB 0.192 31.878 31.700 -0.024 0.000 0.787 617 S N -0.113 115.557 115.700 -0.049 0.000 2.383 617 S HA -0.203 4.266 4.470 -0.001 0.000 0.229 617 S C 1.835 176.401 174.600 -0.057 0.000 1.030 617 S CA 1.360 59.524 58.200 -0.060 0.000 1.002 617 S CB -1.332 61.842 63.200 -0.044 0.000 0.829 617 S HN 0.107 nan 8.310 nan 0.000 0.467 618 E N 1.634 121.811 120.200 -0.038 0.000 2.106 618 E HA 0.103 4.452 4.350 -0.001 0.000 0.192 618 E C 2.042 178.627 176.600 -0.025 0.000 0.984 618 E CA 0.841 57.226 56.400 -0.025 0.000 0.806 618 E CB -0.473 29.218 29.700 -0.015 0.000 0.750 618 E HN 0.484 nan 8.360 nan 0.000 0.458 619 L N -0.020 121.183 121.223 -0.033 0.000 2.056 619 L HA -0.124 4.216 4.340 -0.001 0.000 0.207 619 L C 2.131 178.971 176.870 -0.050 0.000 1.078 619 L CA 0.844 55.669 54.840 -0.024 0.000 0.749 619 L CB -0.350 41.698 42.059 -0.017 0.000 0.901 619 L HN 0.181 nan 8.230 nan 0.000 0.433 620 L N -1.214 119.922 121.223 -0.146 0.000 2.275 620 L HA -0.184 4.155 4.340 -0.001 0.000 0.215 620 L C 2.440 179.202 176.870 -0.180 0.000 1.119 620 L CA 0.711 55.336 54.840 -0.358 0.000 0.790 620 L CB -0.275 41.497 42.059 -0.479 0.000 0.919 620 L HN 0.281 nan 8.230 nan 0.000 0.443 621 M N -0.221 119.342 119.600 -0.061 0.000 2.394 621 M HA -0.045 4.435 4.480 -0.001 0.000 0.264 621 M C 1.473 177.809 176.300 0.060 0.000 1.073 621 M CA 0.434 55.742 55.300 0.014 0.000 1.111 621 M CB -0.082 32.520 32.600 0.003 0.000 1.401 621 M HN 0.313 nan 8.290 nan 0.000 0.448 622 S N 0.291 116.025 115.700 0.057 0.000 2.576 622 S HA -0.040 4.429 4.470 -0.001 0.000 0.272 622 S C 1.075 175.740 174.600 0.107 0.000 1.352 622 S CA 0.087 58.331 58.200 0.073 0.000 1.021 622 S CB 0.475 63.710 63.200 0.059 0.000 0.887 622 S HN 0.603 nan 8.310 nan 0.000 0.542 623 E N 1.582 121.829 120.200 0.079 0.000 2.274 623 E HA -0.116 4.233 4.350 -0.001 0.000 0.194 623 E C 1.885 178.513 176.600 0.046 0.000 0.996 623 E CA 0.292 56.734 56.400 0.071 0.000 0.840 623 E CB -0.201 29.532 29.700 0.054 0.000 0.772 623 E HN 0.683 nan 8.360 nan 0.000 0.491 624 R N -0.148 120.380 120.500 0.047 0.000 2.120 624 R HA -0.109 4.230 4.340 -0.001 0.000 0.234 624 R C 2.079 178.390 176.300 0.020 0.000 1.123 624 R CA 1.544 57.658 56.100 0.024 0.000 0.975 624 R CB -0.399 29.917 30.300 0.026 0.000 0.866 624 R HN 0.238 nan 8.270 nan 0.000 0.446 625 F N 1.191 121.093 119.950 -0.081 0.000 2.113 625 F HA -0.142 4.384 4.527 -0.001 0.000 0.297 625 F C 2.287 177.944 175.800 -0.238 0.000 1.103 625 F CA 1.427 59.345 58.000 -0.138 0.000 1.248 625 F CB -0.382 38.532 39.000 -0.143 0.000 0.999 625 F HN -0.036 nan 8.300 nan 0.000 0.475 626 A N -0.108 122.544 122.820 -0.280 0.000 1.933 626 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 626 A C 2.109 179.574 177.584 -0.197 0.000 1.175 626 A CA 1.883 53.706 52.037 -0.357 0.000 0.628 626 A CB -0.869 18.107 19.000 -0.041 0.000 0.814 626 A HN 0.565 nan 8.150 nan 0.000 0.444 627 E N -0.827 119.305 120.200 -0.113 0.000 2.051 627 E HA -0.191 4.159 4.350 -0.001 0.000 0.192 627 E C 1.974 178.551 176.600 -0.039 0.000 0.991 627 E CA 1.283 57.654 56.400 -0.048 0.000 0.799 627 E CB -0.260 29.421 29.700 -0.032 0.000 0.748 627 E HN 0.540 nan 8.360 nan 0.000 0.449 628 L N 0.670 121.819 121.223 -0.123 0.000 2.017 628 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 628 L C 2.211 179.065 176.870 -0.026 0.000 1.073 628 L CA 1.463 56.262 54.840 -0.069 0.000 0.745 628 L CB -0.417 41.543 42.059 -0.164 0.000 0.894 628 L HN -0.050 nan 8.230 nan 0.000 0.432 629 V N 0.479 120.217 119.914 -0.294 0.000 2.343 629 V HA -0.314 3.805 4.120 -0.001 0.000 0.247 629 V C 2.464 178.518 176.094 -0.067 0.000 1.051 629 V CA 2.020 64.175 62.300 -0.241 0.000 1.036 629 V CB -1.149 30.431 31.823 -0.404 0.000 0.654 629 V HN 0.676 nan 8.190 nan 0.000 0.451 630 N N -0.702 117.979 118.700 -0.033 0.000 2.120 630 N HA -0.258 4.481 4.740 -0.001 0.000 0.188 630 N C 1.600 177.151 175.510 0.068 0.000 1.024 630 N CA 2.024 55.087 53.050 0.021 0.000 0.852 630 N CB -0.391 38.115 38.487 0.033 0.000 1.003 630 N HN 0.617 nan 8.380 nan 0.000 0.424 631 W N 1.239 122.510 121.300 -0.048 0.000 2.354 631 W HA -0.044 4.616 4.660 -0.001 0.000 0.315 631 W C 2.327 178.865 176.519 0.030 0.000 1.206 631 W CA 2.491 59.828 57.345 -0.012 0.000 1.290 631 W CB -0.946 28.503 29.460 -0.017 0.000 1.152 631 W HN 0.153 nan 8.180 nan 0.000 0.489 632 A N 0.077 122.876 122.820 -0.035 0.000 1.903 632 A HA -0.338 3.981 4.320 -0.001 0.000 0.219 632 A C 2.166 179.649 177.584 -0.169 0.000 1.191 632 A CA 2.924 54.832 52.037 -0.215 0.000 0.638 632 A CB -1.740 17.250 19.000 -0.018 0.000 0.823 632 A HN 0.417 nan 8.150 nan 0.000 0.451 633 S N -0.596 115.042 115.700 -0.104 0.000 2.359 633 S HA -0.224 4.246 4.470 -0.001 0.000 0.224 633 S C 2.043 176.581 174.600 -0.104 0.000 1.035 633 S CA 1.973 60.128 58.200 -0.076 0.000 1.018 633 S CB -0.326 62.845 63.200 -0.048 0.000 0.876 633 S HN 0.630 nan 8.310 nan 0.000 0.448 634 K N 0.771 121.080 120.400 -0.151 0.000 2.057 634 K HA 0.018 4.337 4.320 -0.001 0.000 0.206 634 K C 2.188 178.646 176.600 -0.238 0.000 1.050 634 K CA 1.524 57.715 56.287 -0.160 0.000 0.935 634 K CB -0.296 32.130 32.500 -0.123 0.000 0.715 634 K HN 0.502 nan 8.250 nan 0.000 0.439 635 N N -0.389 118.060 118.700 -0.420 0.000 2.135 635 N HA -0.082 4.658 4.740 -0.001 0.000 0.186 635 N C 0.219 175.447 175.510 -0.470 0.000 1.027 635 N CA 0.839 53.572 53.050 -0.527 0.000 0.849 635 N CB 0.087 38.014 38.487 -0.935 0.000 1.002 635 N HN 0.056 nan 8.380 nan 0.000 0.425 636 Y N 1.206 121.324 120.300 -0.303 0.000 2.403 636 Y HA 0.097 4.647 4.550 -0.001 0.000 0.323 636 Y C 1.317 177.141 175.900 -0.126 0.000 1.226 636 Y CA -0.660 57.329 58.100 -0.185 0.000 1.235 636 Y CB 0.876 39.234 38.460 -0.170 0.000 1.248 636 Y HN -0.110 nan 8.280 nan 0.000 0.489 637 D N 0.674 121.126 120.400 0.085 0.000 2.117 637 D HA -0.038 4.602 4.640 -0.001 0.000 0.198 637 D C -0.320 176.000 176.300 0.034 0.000 0.982 637 D CA 1.618 55.640 54.000 0.036 0.000 0.828 637 D CB 0.309 41.130 40.800 0.035 0.000 0.967 637 D HN 0.247 nan 8.370 nan 0.000 0.464 638 L N -0.065 121.187 121.223 0.048 0.000 2.445 638 L HA 0.280 4.619 4.340 -0.001 0.000 0.262 638 L C -1.359 175.490 176.870 -0.035 0.000 0.974 638 L CA -0.592 54.246 54.840 -0.003 0.000 0.822 638 L CB 2.906 44.953 42.059 -0.019 0.000 1.339 638 L HN -0.355 nan 8.230 nan 0.000 0.409 639 V N 4.611 124.490 119.914 -0.058 0.000 2.409 639 V HA 0.504 4.624 4.120 -0.001 0.000 0.291 639 V C -0.622 175.433 176.094 -0.066 0.000 1.020 639 V CA -0.529 61.717 62.300 -0.090 0.000 0.848 639 V CB 1.587 33.358 31.823 -0.086 0.000 0.990 639 V HN 0.423 nan 8.190 nan 0.000 0.430 640 L N 6.075 127.258 121.223 -0.065 0.000 2.313 640 L HA 0.602 4.942 4.340 -0.001 0.000 0.283 640 L C -0.398 176.469 176.870 -0.005 0.000 1.013 640 L CA 0.059 54.875 54.840 -0.041 0.000 0.816 640 L CB 1.658 43.682 42.059 -0.059 0.000 1.236 640 L HN 0.507 nan 8.230 nan 0.000 0.419 641 I N 2.393 122.973 120.570 0.016 0.000 2.390 641 I HA 0.236 4.405 4.170 -0.001 0.000 0.283 641 I C -0.566 175.581 176.117 0.051 0.000 1.016 641 I CA -0.642 60.693 61.300 0.057 0.000 1.151 641 I CB 1.532 39.598 38.000 0.110 0.000 1.293 641 I HN 0.509 nan 8.210 nan 0.000 0.458 642 D N 5.443 125.872 120.400 0.047 0.000 2.308 642 D HA 0.364 5.004 4.640 -0.001 0.000 0.251 642 D C -0.096 176.231 176.300 0.044 0.000 1.127 642 D CA 0.088 54.108 54.000 0.033 0.000 0.876 642 D CB 1.051 41.860 40.800 0.015 0.000 1.176 642 D HN 0.610 nan 8.370 nan 0.000 0.446 643 T N 0.831 115.411 114.554 0.045 0.000 2.916 643 T HA 0.732 5.081 4.350 -0.001 0.000 0.292 643 T C -2.700 172.025 174.700 0.042 0.000 1.064 643 T CA -2.041 60.089 62.100 0.050 0.000 1.011 643 T CB 1.620 70.533 68.868 0.075 0.000 1.152 643 T HN 0.117 nan 8.240 nan 0.000 0.510 644 P HA 0.362 nan 4.420 nan 0.000 0.274 644 P C -2.621 174.706 177.300 0.046 0.000 1.246 644 P CA -1.713 61.406 63.100 0.032 0.000 0.795 644 P CB -0.691 31.020 31.700 0.020 0.000 1.006 645 P HA 0.020 nan 4.420 nan 0.000 0.268 645 P C 0.845 178.163 177.300 0.030 0.000 1.204 645 P CA -0.012 63.118 63.100 0.050 0.000 0.768 645 P CB 0.545 32.269 31.700 0.039 0.000 0.842 646 I N 3.726 124.320 120.570 0.041 0.000 2.264 646 I HA -0.232 3.938 4.170 -0.001 0.000 0.248 646 I C 1.813 177.879 176.117 -0.085 0.000 1.111 646 I CA 1.581 62.846 61.300 -0.059 0.000 1.382 646 I CB -0.595 37.305 38.000 -0.166 0.000 1.060 646 I HN 0.212 nan 8.210 nan 0.000 0.418 647 L N -0.086 121.113 121.223 -0.040 0.000 2.478 647 L HA 0.086 4.425 4.340 -0.001 0.000 0.223 647 L C 2.178 179.031 176.870 -0.029 0.000 1.140 647 L CA 1.425 56.242 54.840 -0.038 0.000 0.842 647 L CB -1.098 40.950 42.059 -0.018 0.000 0.953 647 L HN 0.321 nan 8.230 nan 0.000 0.452 648 A N -1.303 121.505 122.820 -0.021 0.000 1.909 648 A HA 0.381 4.700 4.320 -0.001 0.000 0.209 648 A C 0.657 178.227 177.584 -0.022 0.000 1.247 648 A CA 0.900 52.928 52.037 -0.014 0.000 0.660 648 A CB 0.145 19.145 19.000 -0.000 0.000 0.910 648 A HN 0.073 nan 8.150 nan 0.000 0.465 649 V N -4.164 115.734 119.914 -0.027 0.000 3.007 649 V HA 0.606 4.725 4.120 -0.001 0.000 0.311 649 V C 0.745 176.808 176.094 -0.052 0.000 1.120 649 V CA 0.279 62.559 62.300 -0.033 0.000 0.980 649 V CB 1.010 32.821 31.823 -0.021 0.000 1.033 649 V HN 0.217 nan 8.190 nan 0.000 0.429 650 T N 0.549 115.068 114.554 -0.058 0.000 2.962 650 T HA -0.114 4.235 4.350 -0.001 0.000 0.270 650 T C 1.173 175.837 174.700 -0.060 0.000 1.088 650 T CA 2.251 64.307 62.100 -0.073 0.000 1.127 650 T CB -0.566 68.264 68.868 -0.064 0.000 0.883 650 T HN 0.976 nan 8.240 nan 0.000 0.493 651 D N 1.658 122.030 120.400 -0.046 0.000 2.268 651 D HA -0.218 4.422 4.640 -0.001 0.000 0.189 651 D C 2.277 178.566 176.300 -0.018 0.000 1.010 651 D CA 1.827 55.799 54.000 -0.046 0.000 0.862 651 D CB -0.854 39.922 40.800 -0.039 0.000 0.943 651 D HN 0.559 nan 8.370 nan 0.000 0.451 652 A N 0.510 123.349 122.820 0.033 0.000 1.940 652 A HA -0.061 4.258 4.320 -0.001 0.000 0.219 652 A C 2.288 180.000 177.584 0.213 0.000 1.176 652 A CA 2.595 54.717 52.037 0.141 0.000 0.631 652 A CB -0.873 18.272 19.000 0.241 0.000 0.814 652 A HN 0.288 nan 8.150 nan 0.000 0.446 653 A N -0.448 122.424 122.820 0.087 0.000 2.015 653 A HA 0.015 4.334 4.320 -0.001 0.000 0.219 653 A C 2.046 179.670 177.584 0.067 0.000 1.163 653 A CA 1.371 53.451 52.037 0.071 0.000 0.646 653 A CB -0.531 18.397 19.000 -0.120 0.000 0.806 653 A HN 0.515 nan 8.150 nan 0.000 0.448 654 I N -0.686 119.899 120.570 0.025 0.000 2.233 654 I HA -0.166 4.004 4.170 -0.001 0.000 0.243 654 I C 2.294 178.460 176.117 0.082 0.000 1.093 654 I CA 0.951 62.260 61.300 0.015 0.000 1.380 654 I CB -0.356 37.615 38.000 -0.048 0.000 1.067 654 I HN 0.123 nan 8.210 nan 0.000 0.413 655 V N 1.203 121.163 119.914 0.077 0.000 2.343 655 V HA -0.224 3.896 4.120 -0.001 0.000 0.247 655 V C 2.614 178.879 176.094 0.285 0.000 1.051 655 V CA 2.121 64.558 62.300 0.228 0.000 1.036 655 V CB -1.616 30.291 31.823 0.140 0.000 0.654 655 V HN 0.599 nan 8.190 nan 0.000 0.451 656 G N -0.057 108.850 108.800 0.177 0.000 2.499 656 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.221 656 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.221 656 G C 1.648 176.568 174.900 0.032 0.000 1.109 656 G CA 0.414 45.582 45.100 0.115 0.000 0.749 656 G HN 0.315 nan 8.290 nan 0.000 0.568 657 R N -0.128 120.338 120.500 -0.057 0.000 2.189 657 R HA 0.013 4.353 4.340 -0.001 0.000 0.218 657 R C 1.603 177.684 176.300 -0.365 0.000 1.074 657 R CA 0.882 56.834 56.100 -0.247 0.000 0.991 657 R CB -0.485 29.612 30.300 -0.338 0.000 0.883 657 R HN 0.616 nan 8.270 nan 0.000 0.457 658 H N -1.401 117.739 119.070 0.118 0.000 2.622 658 H HA 0.124 4.679 4.556 -0.001 0.000 0.269 658 H C 0.604 175.959 175.328 0.046 0.000 0.977 658 H CA -0.084 56.018 56.048 0.091 0.000 1.179 658 H CB 0.456 30.299 29.762 0.135 0.000 1.458 658 H HN -0.062 nan 8.280 nan 0.000 0.531 659 V N -0.698 119.282 119.914 0.110 0.000 2.743 659 V HA 0.587 4.706 4.120 -0.001 0.000 0.301 659 V C 1.192 177.283 176.094 -0.006 0.000 1.057 659 V CA 0.001 62.329 62.300 0.047 0.000 1.006 659 V CB 1.627 33.473 31.823 0.038 0.000 1.024 659 V HN 0.238 nan 8.190 nan 0.000 0.473 660 G N 1.715 110.497 108.800 -0.029 0.000 2.656 660 G HA2 0.271 4.230 3.960 -0.001 0.000 0.211 660 G HA3 0.271 4.230 3.960 -0.001 0.000 0.211 660 G C 0.625 175.477 174.900 -0.080 0.000 1.137 660 G CA 0.814 45.883 45.100 -0.052 0.000 0.802 660 G HN 1.050 nan 8.290 nan 0.000 0.527 661 T N 0.238 114.736 114.554 -0.093 0.000 2.921 661 T HA 0.568 4.917 4.350 -0.001 0.000 0.297 661 T C -1.339 173.274 174.700 -0.145 0.000 1.013 661 T CA -0.369 61.653 62.100 -0.130 0.000 0.990 661 T CB 1.745 70.526 68.868 -0.144 0.000 1.023 661 T HN -0.063 nan 8.240 nan 0.000 0.447 662 T N 5.172 119.612 114.554 -0.189 0.000 2.841 662 T HA 0.742 5.092 4.350 -0.001 0.000 0.283 662 T C -1.235 173.315 174.700 -0.249 0.000 1.000 662 T CA -0.629 61.330 62.100 -0.235 0.000 0.977 662 T CB 1.314 69.977 68.868 -0.342 0.000 0.979 662 T HN 0.408 nan 8.240 nan 0.000 0.446 663 L N 2.484 123.578 121.223 -0.214 0.000 2.401 663 L HA 0.665 5.005 4.340 -0.001 0.000 0.266 663 L C -0.665 176.133 176.870 -0.121 0.000 0.991 663 L CA -0.657 54.078 54.840 -0.175 0.000 0.818 663 L CB 2.157 44.122 42.059 -0.156 0.000 1.321 663 L HN 0.674 nan 8.230 nan 0.000 0.413 664 M N 2.860 122.417 119.600 -0.071 0.000 2.243 664 M HA 0.584 5.064 4.480 -0.001 0.000 0.324 664 M C -1.364 174.954 176.300 0.031 0.000 1.031 664 M CA -0.662 54.632 55.300 -0.011 0.000 0.949 664 M CB 1.663 34.270 32.600 0.011 0.000 1.615 664 M HN 0.285 nan 8.290 nan 0.000 0.430 665 V N 3.851 123.793 119.914 0.048 0.000 2.567 665 V HA 0.817 4.936 4.120 -0.001 0.000 0.289 665 V C -0.130 176.002 176.094 0.063 0.000 1.049 665 V CA -0.425 61.913 62.300 0.062 0.000 0.969 665 V CB 1.411 33.278 31.823 0.074 0.000 0.995 665 V HN 0.911 nan 8.190 nan 0.000 0.471 666 A N 4.861 127.718 122.820 0.060 0.000 2.398 666 A HA 0.691 5.011 4.320 -0.001 0.000 0.301 666 A C -0.406 177.211 177.584 0.054 0.000 1.041 666 A CA -0.796 51.271 52.037 0.050 0.000 0.711 666 A CB 1.124 20.150 19.000 0.042 0.000 1.240 666 A HN 0.801 nan 8.150 nan 0.000 0.420 667 R N 2.121 122.648 120.500 0.045 0.000 2.438 667 R HA 0.252 4.591 4.340 -0.001 0.000 0.287 667 R C 0.761 177.098 176.300 0.061 0.000 1.077 667 R CA -0.281 55.854 56.100 0.057 0.000 1.034 667 R CB 0.186 30.513 30.300 0.046 0.000 0.993 667 R HN 0.859 nan 8.270 nan 0.000 0.459 668 Y N 4.048 124.315 120.300 -0.054 0.000 1.827 668 Y HA -0.343 4.207 4.550 -0.001 0.000 0.201 668 Y C 1.380 177.223 175.900 -0.096 0.000 0.995 668 Y CA 2.546 60.574 58.100 -0.121 0.000 0.948 668 Y CB -0.501 37.811 38.460 -0.246 0.000 0.858 668 Y HN 0.696 nan 8.280 nan 0.000 0.559 669 A N -0.857 121.655 122.820 -0.513 0.000 2.359 669 A HA 0.370 4.690 4.320 -0.001 0.000 0.240 669 A C 1.367 178.854 177.584 -0.161 0.000 1.306 669 A CA 0.626 52.377 52.037 -0.477 0.000 0.898 669 A CB -0.764 18.040 19.000 -0.327 0.000 0.956 669 A HN 0.355 nan 8.150 nan 0.000 0.497 670 V N -0.538 119.320 119.914 -0.094 0.000 2.735 670 V HA 0.020 4.139 4.120 -0.001 0.000 0.234 670 V C 0.737 176.803 176.094 -0.048 0.000 1.121 670 V CA 0.452 62.728 62.300 -0.041 0.000 1.160 670 V CB -0.660 31.164 31.823 0.002 0.000 0.908 670 V HN 0.539 nan 8.190 nan 0.000 0.495 671 N N 1.323 120.000 118.700 -0.038 0.000 2.492 671 N HA 0.295 5.034 4.740 -0.001 0.000 0.260 671 N C 0.039 175.516 175.510 -0.056 0.000 1.215 671 N CA 0.273 53.303 53.050 -0.032 0.000 0.923 671 N CB 0.743 39.224 38.487 -0.009 0.000 1.092 671 N HN 0.581 nan 8.380 nan 0.000 0.448 672 T N -0.712 113.812 114.554 -0.050 0.000 2.934 672 T HA 0.194 4.543 4.350 -0.001 0.000 0.283 672 T C 1.032 175.692 174.700 -0.067 0.000 1.005 672 T CA -0.859 61.202 62.100 -0.066 0.000 1.041 672 T CB 1.002 69.835 68.868 -0.057 0.000 1.042 672 T HN 0.340 nan 8.240 nan 0.000 0.505 673 L N 1.034 122.199 121.223 -0.096 0.000 2.083 673 L HA 0.119 4.458 4.340 -0.001 0.000 0.209 673 L C 2.597 179.414 176.870 -0.087 0.000 1.083 673 L CA 1.811 56.578 54.840 -0.121 0.000 0.752 673 L CB -0.849 41.075 42.059 -0.225 0.000 0.899 673 L HN 0.876 nan 8.230 nan 0.000 0.433 674 K N -0.484 119.874 120.400 -0.071 0.000 2.026 674 K HA -0.217 4.102 4.320 -0.001 0.000 0.208 674 K C 2.049 178.634 176.600 -0.026 0.000 1.048 674 K CA 1.871 58.132 56.287 -0.043 0.000 0.929 674 K CB -0.108 32.370 32.500 -0.036 0.000 0.713 674 K HN 0.468 nan 8.250 nan 0.000 0.439 675 E N -0.148 120.037 120.200 -0.025 0.000 2.058 675 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 675 E C 1.952 178.553 176.600 0.002 0.000 0.997 675 E CA 1.581 57.973 56.400 -0.012 0.000 0.801 675 E CB 0.030 29.722 29.700 -0.013 0.000 0.746 675 E HN 0.089 nan 8.360 nan 0.000 0.450 676 V N 1.425 121.339 119.914 0.001 0.000 2.295 676 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 676 V C 2.076 178.190 176.094 0.034 0.000 1.049 676 V CA 1.929 64.243 62.300 0.022 0.000 1.024 676 V CB -0.470 31.360 31.823 0.011 0.000 0.648 676 V HN 0.266 nan 8.190 nan 0.000 0.447 677 E N -0.160 120.049 120.200 0.015 0.000 2.077 677 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 677 E C 2.294 178.910 176.600 0.027 0.000 0.989 677 E CA 1.814 58.229 56.400 0.025 0.000 0.800 677 E CB -0.307 29.401 29.700 0.013 0.000 0.746 677 E HN 0.605 nan 8.360 nan 0.000 0.452 678 T N 0.803 115.363 114.554 0.011 0.000 2.708 678 T HA -0.137 4.212 4.350 -0.001 0.000 0.266 678 T C 2.179 176.877 174.700 -0.004 0.000 1.037 678 T CA 1.421 63.520 62.100 -0.002 0.000 1.146 678 T CB -0.213 68.647 68.868 -0.013 0.000 0.865 678 T HN 0.058 nan 8.240 nan 0.000 0.435 679 S N 1.668 117.378 115.700 0.016 0.000 2.351 679 S HA -0.041 4.428 4.470 -0.001 0.000 0.220 679 S C 2.078 176.745 174.600 0.112 0.000 1.035 679 S CA 1.084 59.305 58.200 0.034 0.000 1.031 679 S CB -0.664 62.598 63.200 0.103 0.000 0.928 679 S HN 0.312 nan 8.310 nan 0.000 0.433 680 L N 1.357 122.680 121.223 0.167 0.000 2.127 680 L HA -0.145 4.194 4.340 -0.001 0.000 0.211 680 L C 2.572 179.532 176.870 0.149 0.000 1.089 680 L CA 1.011 55.977 54.840 0.209 0.000 0.757 680 L CB -0.581 41.555 42.059 0.128 0.000 0.899 680 L HN 0.251 nan 8.230 nan 0.000 0.434 681 S N -0.683 115.058 115.700 0.069 0.000 2.356 681 S HA -0.125 4.344 4.470 -0.001 0.000 0.223 681 S C 2.025 176.625 174.600 0.000 0.000 1.032 681 S CA 0.876 59.096 58.200 0.033 0.000 1.005 681 S CB -0.222 62.984 63.200 0.011 0.000 0.867 681 S HN 0.343 nan 8.310 nan 0.000 0.449 682 R N 0.440 120.897 120.500 -0.072 0.000 2.117 682 R HA -0.063 4.276 4.340 -0.001 0.000 0.243 682 R C 1.954 178.133 176.300 -0.203 0.000 1.143 682 R CA 1.260 57.254 56.100 -0.177 0.000 0.968 682 R CB -0.950 29.173 30.300 -0.294 0.000 0.863 682 R HN 0.456 nan 8.270 nan 0.000 0.444 683 F N 1.159 121.107 119.950 -0.005 0.000 2.113 683 F HA -0.137 4.389 4.527 -0.001 0.000 0.297 683 F C 2.397 178.192 175.800 -0.008 0.000 1.103 683 F CA 1.076 59.072 58.000 -0.007 0.000 1.248 683 F CB -0.149 38.848 39.000 -0.006 0.000 0.999 683 F HN -0.024 nan 8.300 nan 0.000 0.475 684 E N -0.060 120.244 120.200 0.174 0.000 2.204 684 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 684 E C 1.931 178.564 176.600 0.054 0.000 0.989 684 E CA 0.665 57.123 56.400 0.096 0.000 0.824 684 E CB -0.299 29.446 29.700 0.076 0.000 0.756 684 E HN 0.397 nan 8.360 nan 0.000 0.477 685 Q N 0.054 119.873 119.800 0.033 0.000 2.224 685 Q HA -0.083 4.256 4.340 -0.001 0.000 0.203 685 Q C 0.337 176.340 176.000 0.006 0.000 0.970 685 Q CA 1.049 56.856 55.803 0.007 0.000 0.865 685 Q CB 0.183 28.910 28.738 -0.018 0.000 0.922 685 Q HN 0.152 nan 8.270 nan 0.000 0.445 686 N N -1.157 117.555 118.700 0.020 0.000 2.234 686 N HA 0.181 4.921 4.740 -0.001 0.000 0.227 686 N C -0.140 175.396 175.510 0.043 0.000 1.151 686 N CA 0.668 53.731 53.050 0.022 0.000 0.865 686 N CB 1.311 39.806 38.487 0.013 0.000 1.066 686 N HN 0.263 nan 8.380 nan 0.000 0.515 687 G N 0.854 109.682 108.800 0.047 0.000 2.249 687 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.273 687 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.273 687 G C -0.223 174.705 174.900 0.046 0.000 1.036 687 G CA 0.045 45.168 45.100 0.038 0.000 0.824 687 G HN 0.351 nan 8.290 nan 0.000 0.504 688 I N 1.453 122.081 120.570 0.096 0.000 2.306 688 I HA 0.323 4.492 4.170 -0.001 0.000 0.288 688 I C -2.058 174.073 176.117 0.023 0.000 1.036 688 I CA -2.444 58.904 61.300 0.080 0.000 1.221 688 I CB 1.671 39.785 38.000 0.190 0.000 1.385 688 I HN -0.141 nan 8.210 nan 0.000 0.472 689 P HA 0.137 nan 4.420 nan 0.000 0.276 689 P C -0.694 176.533 177.300 -0.122 0.000 1.235 689 P CA -0.215 62.856 63.100 -0.048 0.000 0.772 689 P CB 0.852 32.526 31.700 -0.043 0.000 0.871 690 V N 5.720 125.562 119.914 -0.120 0.000 2.350 690 V HA 0.117 4.236 4.120 -0.001 0.000 0.276 690 V C 1.388 177.416 176.094 -0.111 0.000 1.028 690 V CA -0.406 61.787 62.300 -0.178 0.000 0.860 690 V CB 1.214 32.921 31.823 -0.194 0.000 0.990 690 V HN 0.490 nan 8.190 nan 0.000 0.453 691 K N 3.336 123.640 120.400 -0.159 0.000 2.148 691 K HA 0.148 4.467 4.320 -0.001 0.000 0.204 691 K C 0.889 177.450 176.600 -0.064 0.000 1.050 691 K CA 1.049 57.244 56.287 -0.152 0.000 0.942 691 K CB 0.103 32.424 32.500 -0.299 0.000 0.724 691 K HN 0.849 nan 8.250 nan 0.000 0.446 692 G N -0.721 108.026 108.800 -0.089 0.000 2.428 692 G HA2 0.379 4.338 3.960 -0.001 0.000 0.304 692 G HA3 0.379 4.338 3.960 -0.001 0.000 0.304 692 G C -1.754 173.180 174.900 0.058 0.000 1.303 692 G CA -0.742 44.421 45.100 0.105 0.000 0.825 692 G HN -0.129 nan 8.290 nan 0.000 0.484 693 V N 0.170 120.163 119.914 0.132 0.000 2.680 693 V HA 0.629 4.749 4.120 -0.001 0.000 0.309 693 V C -0.521 175.644 176.094 0.118 0.000 1.052 693 V CA -0.584 61.772 62.300 0.093 0.000 0.908 693 V CB 1.674 33.545 31.823 0.080 0.000 1.001 693 V HN 0.597 nan 8.190 nan 0.000 0.431 694 I N 4.698 125.322 120.570 0.090 0.000 2.355 694 I HA 0.383 4.553 4.170 -0.001 0.000 0.288 694 I C -0.360 175.805 176.117 0.081 0.000 0.999 694 I CA -0.178 61.180 61.300 0.097 0.000 1.163 694 I CB 1.510 39.564 38.000 0.089 0.000 1.316 694 I HN 0.370 nan 8.210 nan 0.000 0.454 695 L N 6.510 127.778 121.223 0.074 0.000 2.312 695 L HA 0.273 4.613 4.340 -0.001 0.000 0.287 695 L C 0.092 176.986 176.870 0.039 0.000 1.091 695 L CA -0.105 54.772 54.840 0.062 0.000 0.846 695 L CB 0.104 42.199 42.059 0.060 0.000 1.219 695 L HN 0.594 nan 8.230 nan 0.000 0.439 696 N N 0.837 119.570 118.700 0.054 0.000 2.476 696 N HA 0.205 4.944 4.740 -0.001 0.000 0.275 696 N C 0.278 175.796 175.510 0.012 0.000 1.190 696 N CA -0.022 53.053 53.050 0.042 0.000 0.977 696 N CB 1.230 39.761 38.487 0.072 0.000 1.200 696 N HN 0.407 nan 8.380 nan 0.000 0.515 697 S N -0.321 115.360 115.700 -0.032 0.000 3.614 697 S HA -0.169 4.301 4.470 -0.001 0.000 0.360 697 S C 0.054 174.627 174.600 -0.046 0.000 1.023 697 S CA 0.180 58.369 58.200 -0.019 0.000 1.114 697 S CB -1.825 61.395 63.200 0.033 0.000 0.907 697 S HN 0.446 nan 8.310 nan 0.000 0.470 698 I N 1.998 122.358 120.570 -0.351 0.000 2.575 698 I HA 0.434 4.603 4.170 -0.001 0.000 0.285 698 I C 0.473 176.078 176.117 -0.853 0.000 1.085 698 I CA -0.060 60.641 61.300 -0.998 0.000 1.403 698 I CB 0.513 37.765 38.000 -1.247 0.000 1.409 698 I HN 0.364 nan 8.210 nan 0.000 0.557 699 F N 3.304 122.768 119.950 -0.810 0.000 2.588 699 F HA 0.688 5.214 4.527 -0.001 0.000 0.314 699 F C -0.347 175.334 175.800 -0.199 0.000 1.069 699 F CA -1.525 56.252 58.000 -0.373 0.000 0.931 699 F CB 0.888 39.830 39.000 -0.097 0.000 1.260 699 F HN 0.374 nan 8.300 nan 0.000 0.465 700 R N 1.752 122.432 120.500 0.299 0.000 2.438 700 R HA 0.546 4.886 4.340 -0.001 0.000 0.287 700 R C -0.119 176.373 176.300 0.319 0.000 1.077 700 R CA -0.662 55.632 56.100 0.324 0.000 1.034 700 R CB 1.351 31.809 30.300 0.263 0.000 0.993 700 R HN 0.874 nan 8.270 nan 0.000 0.459 701 R N 1.688 122.339 120.500 0.252 0.000 2.009 701 R HA 0.241 4.581 4.340 -0.001 0.000 0.206 701 R C 0.181 176.563 176.300 0.137 0.000 1.356 701 R CA 0.666 56.920 56.100 0.256 0.000 1.088 701 R CB 0.188 30.662 30.300 0.290 0.000 0.959 701 R HN 0.692 nan 8.270 nan 0.000 0.469 702 A N 0.145 123.006 122.820 0.070 0.000 2.356 702 A HA 0.420 4.740 4.320 -0.001 0.000 0.323 702 A C 0.625 178.188 177.584 -0.036 0.000 1.119 702 A CA -0.657 51.380 52.037 -0.000 0.000 0.790 702 A CB 1.565 20.535 19.000 -0.050 0.000 1.273 702 A HN 0.311 nan 8.150 nan 0.000 0.452 703 S N 1.620 117.284 115.700 -0.059 0.000 2.329 703 S HA 0.246 4.715 4.470 -0.001 0.000 0.215 703 S C 1.801 176.319 174.600 -0.136 0.000 1.031 703 S CA 1.499 59.642 58.200 -0.096 0.000 0.985 703 S CB -1.067 62.067 63.200 -0.109 0.000 0.917 703 S HN 2.524 nan 8.310 nan 0.000 0.441 704 A N 1.248 123.967 122.820 -0.169 0.000 5.093 704 A HA -0.278 4.042 4.320 -0.001 0.000 0.329 704 A C 0.480 177.852 177.584 -0.354 0.000 1.836 704 A CA 1.880 53.824 52.037 -0.155 0.000 0.707 704 A CB -1.731 17.240 19.000 -0.048 0.000 1.389 704 A HN 0.885 nan 8.150 nan 0.000 0.383 705 Y N -1.183 119.126 120.300 0.016 0.000 2.634 705 Y HA 0.498 5.048 4.550 -0.001 0.000 0.300 705 Y C 0.737 176.693 175.900 0.093 0.000 0.977 705 Y CA 0.522 58.652 58.100 0.050 0.000 1.134 705 Y CB 1.445 39.934 38.460 0.047 0.000 1.161 705 Y HN 0.648 nan 8.280 nan 0.000 0.623 706 Q N -1.091 118.777 119.800 0.114 0.000 5.280 706 Q HA -0.157 4.183 4.340 -0.001 0.000 0.258 706 Q C 0.064 176.045 176.000 -0.032 0.000 0.840 706 Q CA 1.399 57.248 55.803 0.075 0.000 0.910 706 Q CB -0.732 28.192 28.738 0.309 0.000 0.615 706 Q HN 0.601 nan 8.270 nan 0.000 1.075 707 D N -3.229 117.178 120.400 0.012 0.000 3.770 707 D HA -0.196 4.443 4.640 -0.001 0.000 0.254 707 D C 0.571 176.839 176.300 -0.053 0.000 1.816 707 D CA 1.055 55.011 54.000 -0.074 0.000 1.170 707 D CB -1.411 39.329 40.800 -0.102 0.000 0.816 707 D HN 0.140 nan 8.370 nan 0.000 1.013 708 Y N -0.280 119.996 120.300 -0.039 0.000 2.043 708 Y HA -0.173 4.377 4.550 -0.001 0.000 0.208 708 Y C 2.290 178.123 175.900 -0.112 0.000 0.977 708 Y CA 1.536 59.616 58.100 -0.033 0.000 0.958 708 Y CB -0.910 37.554 38.460 0.008 0.000 0.921 708 Y HN 0.446 nan 8.280 nan 0.000 0.542 709 G N -1.585 107.254 108.800 0.064 0.000 2.557 709 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.213 709 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.213 709 G C -0.182 174.539 174.900 -0.298 0.000 1.221 709 G CA 0.501 45.567 45.100 -0.057 0.000 0.832 709 G HN 0.418 nan 8.290 nan 0.000 0.556 710 Y N 0.235 120.265 120.300 -0.450 0.000 2.316 710 Y HA 0.634 5.183 4.550 -0.001 0.000 0.324 710 Y C -1.506 173.972 175.900 -0.703 0.000 1.267 710 Y CA -2.100 55.701 58.100 -0.498 0.000 1.311 710 Y CB 0.786 39.034 38.460 -0.354 0.000 1.267 710 Y HN 0.178 nan 8.280 nan 0.000 0.516 711 Y N 1.873 121.810 120.300 -0.605 0.000 2.406 711 Y HA 0.394 4.943 4.550 -0.001 0.000 0.340 711 Y C -1.024 174.357 175.900 -0.865 0.000 0.975 711 Y CA -1.187 56.496 58.100 -0.696 0.000 1.056 711 Y CB 1.795 40.084 38.460 -0.284 0.000 1.210 711 Y HN 0.646 nan 8.280 nan 0.000 0.448 712 E N 1.700 121.394 120.200 -0.842 0.000 2.246 712 E HA 0.606 4.956 4.350 -0.001 0.000 0.266 712 E C -2.204 173.993 176.600 -0.671 0.000 0.880 712 E CA -0.930 55.121 56.400 -0.582 0.000 0.762 712 E CB 1.604 31.093 29.700 -0.352 0.000 1.180 712 E HN 0.555 nan 8.360 nan 0.000 0.416 713 Y N 1.455 121.765 120.300 0.017 0.000 2.361 713 Y HA 0.278 4.828 4.550 -0.001 0.000 0.337 713 Y C -0.486 175.475 175.900 0.102 0.000 0.965 713 Y CA -1.078 57.060 58.100 0.064 0.000 1.091 713 Y CB 2.286 40.792 38.460 0.076 0.000 1.182 713 Y HN 0.569 nan 8.280 nan 0.000 0.450 714 E N 2.896 123.237 120.200 0.234 0.000 1.892 714 E HA 0.036 4.385 4.350 -0.001 0.000 0.271 714 E C -1.036 175.669 176.600 0.175 0.000 1.146 714 E CA -0.226 56.273 56.400 0.165 0.000 1.096 714 E CB -0.026 29.735 29.700 0.101 0.000 1.155 714 E HN 0.522 nan 8.360 nan 0.000 0.458 715 Y N 1.994 122.341 120.300 0.078 0.000 2.971 715 Y HA 0.080 4.630 4.550 -0.001 0.000 0.384 715 Y C 0.129 176.048 175.900 0.031 0.000 1.166 715 Y CA -0.347 57.782 58.100 0.048 0.000 1.973 715 Y CB -0.278 38.206 38.460 0.041 0.000 2.082 715 Y HN 0.064 nan 8.280 nan 0.000 0.420 716 K N 1.009 121.416 120.400 0.012 0.000 2.379 716 K HA 0.129 4.449 4.320 -0.001 0.000 0.284 716 K C 0.539 177.109 176.600 -0.049 0.000 1.044 716 K CA 0.063 56.352 56.287 0.004 0.000 0.974 716 K CB 0.461 32.966 32.500 0.007 0.000 0.962 716 K HN 0.292 nan 8.250 nan 0.000 0.474 717 S N 2.617 118.314 115.700 -0.005 0.000 2.572 717 S HA -0.002 4.468 4.470 -0.001 0.000 0.267 717 S C -0.123 174.462 174.600 -0.025 0.000 1.361 717 S CA -0.474 57.721 58.200 -0.008 0.000 1.009 717 S CB 0.348 63.560 63.200 0.021 0.000 0.888 717 S HN 0.500 nan 8.310 nan 0.000 0.553 718 D N 0.420 120.805 120.400 -0.024 0.000 2.340 718 D HA 0.600 5.240 4.640 -0.001 0.000 0.251 718 D C 0.269 176.563 176.300 -0.009 0.000 1.080 718 D CA -0.332 53.654 54.000 -0.023 0.000 0.971 718 D CB 1.024 41.808 40.800 -0.027 0.000 1.137 718 D HN 0.531 nan 8.370 nan 0.000 0.475 719 A N 0.000 122.815 122.820 -0.008 0.000 2.254 719 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 719 A CA 0.000 52.035 52.037 -0.002 0.000 0.836 719 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 719 A HN 0.000 nan 8.150 nan 0.000 0.486