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_P DATA FIRST_RESID 451 DATA SEQUENCE RGIESPQVLE EHGISVYASI PLSEWQKARD SVXXXXXXXX XXXXQLLAVG 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 YEYEYKSD 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 0.000 176.264 176.300 -0.060 0.000 0.893 451 R CA 0.000 56.076 56.100 -0.039 0.000 0.921 451 R CB 0.000 30.281 30.300 -0.031 0.000 0.687 452 G N 3.329 112.085 108.800 -0.073 0.000 2.305 452 G HA2 0.158 4.118 3.960 -0.001 0.000 0.243 452 G HA3 0.158 4.118 3.960 -0.001 0.000 0.243 452 G C 0.522 175.325 174.900 -0.162 0.000 1.288 452 G CA -0.287 44.746 45.100 -0.112 0.000 0.901 452 G HN 0.474 nan 8.290 nan 0.000 0.516 453 I N 2.058 122.530 120.570 -0.163 0.000 2.752 453 I HA -0.066 4.103 4.170 -0.001 0.000 0.286 453 I C 1.311 177.248 176.117 -0.301 0.000 1.180 453 I CA 0.515 61.722 61.300 -0.154 0.000 1.404 453 I CB 0.570 38.524 38.000 -0.075 0.000 1.389 453 I HN 0.641 nan 8.210 nan 0.000 0.549 454 E N 3.698 123.789 120.200 -0.181 0.000 2.476 454 E HA 0.144 4.494 4.350 -0.001 0.000 0.199 454 E C 0.239 176.944 176.600 0.175 0.000 1.021 454 E CA 0.087 56.387 56.400 -0.166 0.000 0.907 454 E CB 0.795 30.498 29.700 0.005 0.000 0.974 454 E HN 0.520 nan 8.360 nan 0.000 0.489 455 S N 0.343 116.123 115.700 0.134 0.000 2.533 455 S HA 0.295 4.764 4.470 -0.001 0.000 0.271 455 S C -2.402 172.256 174.600 0.097 0.000 1.143 455 S CA -1.281 57.005 58.200 0.143 0.000 0.891 455 S CB 1.698 64.948 63.200 0.083 0.000 1.105 455 S HN -0.285 nan 8.310 nan 0.000 0.468 456 P HA -0.040 nan 4.420 nan 0.000 0.220 456 P C 0.889 178.226 177.300 0.061 0.000 1.148 456 P CA 0.996 64.134 63.100 0.064 0.000 0.803 456 P CB 0.174 31.903 31.700 0.049 0.000 0.782 457 Q N -0.722 119.112 119.800 0.056 0.000 2.124 457 Q HA -0.102 4.237 4.340 -0.001 0.000 0.202 457 Q C 2.088 178.136 176.000 0.080 0.000 0.977 457 Q CA 1.173 57.011 55.803 0.058 0.000 0.850 457 Q CB -1.306 27.459 28.738 0.045 0.000 0.901 457 Q HN 0.073 nan 8.270 nan 0.000 0.429 458 V N 1.486 121.445 119.914 0.075 0.000 2.250 458 V HA -0.313 3.806 4.120 -0.001 0.000 0.250 458 V C 2.099 178.272 176.094 0.132 0.000 1.060 458 V CA 2.294 64.646 62.300 0.087 0.000 1.030 458 V CB -0.972 30.865 31.823 0.023 0.000 0.643 458 V HN 0.509 nan 8.190 nan 0.000 0.445 459 L N -2.406 118.865 121.223 0.081 0.000 2.209 459 L HA 0.091 4.431 4.340 -0.001 0.000 0.207 459 L C 2.388 179.335 176.870 0.130 0.000 1.094 459 L CA 1.266 56.160 54.840 0.089 0.000 0.790 459 L CB -0.873 41.214 42.059 0.047 0.000 0.932 459 L HN 0.172 nan 8.230 nan 0.000 0.447 460 E N 1.823 122.085 120.200 0.103 0.000 2.077 460 E HA -0.241 4.109 4.350 -0.001 0.000 0.193 460 E C 2.100 178.748 176.600 0.080 0.000 0.989 460 E CA 1.913 58.361 56.400 0.081 0.000 0.800 460 E CB -0.099 29.635 29.700 0.057 0.000 0.746 460 E HN 0.821 nan 8.360 nan 0.000 0.452 461 E N -0.072 120.188 120.200 0.100 0.000 2.268 461 E HA -0.178 4.172 4.350 -0.001 0.000 0.195 461 E C 0.950 177.523 176.600 -0.044 0.000 0.995 461 E CA 1.030 57.453 56.400 0.038 0.000 0.836 461 E CB -0.343 29.375 29.700 0.030 0.000 0.763 461 E HN 0.343 nan 8.360 nan 0.000 0.491 462 H N -0.042 119.040 119.070 0.021 0.000 2.524 462 H HA 0.282 4.838 4.556 -0.001 0.000 0.280 462 H C 0.809 176.153 175.328 0.026 0.000 1.018 462 H CA 0.514 56.576 56.048 0.022 0.000 1.165 462 H CB 0.893 30.668 29.762 0.022 0.000 1.411 462 H HN 0.394 nan 8.280 nan 0.000 0.569 463 G N 0.891 109.746 108.800 0.092 0.000 2.160 463 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.244 463 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.244 463 G C -0.083 174.867 174.900 0.084 0.000 1.022 463 G CA 0.127 45.268 45.100 0.069 0.000 0.741 463 G HN 0.373 nan 8.290 nan 0.000 0.508 464 I N 1.998 122.628 120.570 0.099 0.000 2.382 464 I HA 0.362 4.532 4.170 -0.001 0.000 0.285 464 I C 0.719 176.894 176.117 0.097 0.000 1.007 464 I CA -0.610 60.747 61.300 0.096 0.000 1.142 464 I CB 1.771 39.826 38.000 0.092 0.000 1.289 464 I HN 0.257 nan 8.210 nan 0.000 0.453 465 S N 5.558 121.327 115.700 0.114 0.000 2.481 465 S HA 0.362 4.832 4.470 -0.001 0.000 0.276 465 S C -0.102 174.590 174.600 0.153 0.000 1.247 465 S CA -0.824 57.446 58.200 0.116 0.000 1.053 465 S CB 0.963 64.243 63.200 0.133 0.000 0.925 465 S HN 0.317 nan 8.310 nan 0.000 0.491 466 V N 5.042 125.009 119.914 0.089 0.000 2.372 466 V HA 0.110 4.229 4.120 -0.001 0.000 0.261 466 V C 0.400 176.541 176.094 0.078 0.000 1.055 466 V CA -0.261 62.101 62.300 0.102 0.000 0.930 466 V CB -0.769 31.097 31.823 0.071 0.000 1.031 466 V HN 0.975 nan 8.190 nan 0.000 0.479 467 Y N 3.353 123.677 120.300 0.041 0.000 2.395 467 Y HA 0.337 4.887 4.550 -0.001 0.000 0.293 467 Y C 1.221 177.147 175.900 0.044 0.000 1.123 467 Y CA 1.053 59.178 58.100 0.042 0.000 1.227 467 Y CB 0.505 38.986 38.460 0.036 0.000 1.012 467 Y HN 0.713 nan 8.280 nan 0.000 0.552 468 A N -1.386 121.531 122.820 0.163 0.000 2.605 468 A HA 0.646 4.966 4.320 -0.001 0.000 0.294 468 A C -0.970 176.669 177.584 0.092 0.000 1.062 468 A CA -0.671 51.434 52.037 0.114 0.000 0.682 468 A CB 0.810 19.883 19.000 0.122 0.000 1.278 468 A HN -0.143 nan 8.150 nan 0.000 0.410 469 S N 1.194 116.944 115.700 0.083 0.000 2.542 469 S HA 0.428 4.897 4.470 -0.001 0.000 0.245 469 S C -0.618 174.011 174.600 0.049 0.000 1.325 469 S CA -0.162 58.068 58.200 0.050 0.000 1.176 469 S CB -0.003 63.240 63.200 0.072 0.000 1.045 469 S HN 0.499 nan 8.310 nan 0.000 0.481 470 I N 4.575 125.164 120.570 0.031 0.000 2.379 470 I HA 0.249 4.418 4.170 -0.001 0.000 0.290 470 I C -2.167 173.930 176.117 -0.033 0.000 1.063 470 I CA -1.991 59.345 61.300 0.060 0.000 1.351 470 I CB 0.616 38.702 38.000 0.143 0.000 1.410 470 I HN 0.267 nan 8.210 nan 0.000 0.505 471 P HA 0.080 nan 4.420 nan 0.000 0.273 471 P C -0.532 176.752 177.300 -0.027 0.000 1.250 471 P CA -0.553 62.490 63.100 -0.094 0.000 0.793 471 P CB 0.637 32.390 31.700 0.088 0.000 1.011 472 L N 0.848 122.052 121.223 -0.032 0.000 2.313 472 L HA 0.209 4.548 4.340 -0.001 0.000 0.282 472 L C 0.388 177.287 176.870 0.049 0.000 1.092 472 L CA -0.064 54.777 54.840 0.002 0.000 0.831 472 L CB 0.234 42.319 42.059 0.044 0.000 1.159 472 L HN 0.287 nan 8.230 nan 0.000 0.442 473 S N 3.995 119.732 115.700 0.062 0.000 2.416 473 S HA 0.133 4.602 4.470 -0.001 0.000 0.287 473 S C 0.975 175.664 174.600 0.149 0.000 1.139 473 S CA -0.604 57.684 58.200 0.146 0.000 1.058 473 S CB 0.641 63.984 63.200 0.239 0.000 0.967 473 S HN 0.756 nan 8.310 nan 0.000 0.495 474 E N 3.504 123.793 120.200 0.148 0.000 2.268 474 E HA -0.115 4.234 4.350 -0.001 0.000 0.195 474 E C 1.149 177.849 176.600 0.166 0.000 0.995 474 E CA 0.620 57.092 56.400 0.120 0.000 0.836 474 E CB -0.055 29.697 29.700 0.088 0.000 0.763 474 E HN 0.978 nan 8.360 nan 0.000 0.491 475 W N 1.952 123.278 121.300 0.043 0.000 2.378 475 W HA -0.250 4.410 4.660 -0.001 0.000 0.313 475 W C 2.534 179.086 176.519 0.056 0.000 1.197 475 W CA 1.907 59.282 57.345 0.050 0.000 1.304 475 W CB -0.028 29.470 29.460 0.064 0.000 1.148 475 W HN 0.036 nan 8.180 nan 0.000 0.494 476 Q N 1.070 121.201 119.800 0.552 0.000 2.050 476 Q HA -0.228 4.111 4.340 -0.001 0.000 0.202 476 Q C 2.240 178.313 176.000 0.123 0.000 0.980 476 Q CA 2.364 58.412 55.803 0.409 0.000 0.840 476 Q CB -0.581 28.407 28.738 0.416 0.000 0.898 476 Q HN 0.259 nan 8.270 nan 0.000 0.424 477 K N -0.807 119.637 120.400 0.073 0.000 2.074 477 K HA -0.199 4.120 4.320 -0.001 0.000 0.209 477 K C 1.846 178.426 176.600 -0.033 0.000 1.048 477 K CA 1.335 57.625 56.287 0.005 0.000 0.926 477 K CB -0.297 32.203 32.500 0.000 0.000 0.713 477 K HN 0.296 nan 8.250 nan 0.000 0.444 478 A N 1.010 123.793 122.820 -0.061 0.000 1.855 478 A HA -0.131 4.189 4.320 -0.001 0.000 0.215 478 A C 2.033 179.516 177.584 -0.168 0.000 1.191 478 A CA 1.448 53.411 52.037 -0.123 0.000 0.613 478 A CB -0.397 18.501 19.000 -0.170 0.000 0.829 478 A HN 0.227 nan 8.150 nan 0.000 0.442 479 R N 0.176 120.526 120.500 -0.250 0.000 2.285 479 R HA -0.015 4.324 4.340 -0.001 0.000 0.213 479 R C 0.811 177.051 176.300 -0.100 0.000 1.068 479 R CA 1.237 57.186 56.100 -0.251 0.000 1.004 479 R CB -0.193 29.843 30.300 -0.440 0.000 0.873 479 R HN 0.536 nan 8.270 nan 0.000 0.467 480 D N -1.520 118.848 120.400 -0.053 0.000 2.277 480 D HA 0.064 4.704 4.640 -0.001 0.000 0.209 480 D C 1.480 177.759 176.300 -0.036 0.000 0.970 480 D CA 0.781 54.770 54.000 -0.019 0.000 0.874 480 D CB 0.133 40.935 40.800 0.005 0.000 0.982 480 D HN -0.010 nan 8.370 nan 0.000 0.504 481 S N 0.214 115.885 115.700 -0.049 0.000 2.357 481 S HA 0.017 4.487 4.470 -0.001 0.000 0.221 481 S C 0.967 175.536 174.600 -0.050 0.000 1.031 481 S CA 0.465 58.636 58.200 -0.048 0.000 0.982 481 S CB 0.125 63.293 63.200 -0.052 0.000 0.853 481 S HN 0.104 nan 8.310 nan 0.000 0.458 496 L N -0.460 120.895 121.223 0.221 0.000 4.733 496 L HA -0.314 4.025 4.340 -0.001 0.000 0.388 496 L C 0.039 176.985 176.870 0.127 0.000 0.773 496 L CA 2.551 57.488 54.840 0.161 0.000 2.353 496 L CB -1.566 40.548 42.059 0.093 0.000 1.139 496 L HN 0.550 nan 8.230 nan 0.000 0.635 497 L N -2.810 118.462 121.223 0.083 0.000 7.451 497 L HA 0.121 4.461 4.340 -0.001 0.000 0.192 497 L C 1.303 178.056 176.870 -0.195 0.000 1.086 497 L CA 3.714 58.423 54.840 -0.219 0.000 1.197 497 L CB -1.679 40.328 42.059 -0.087 0.000 2.712 497 L HN 2.091 nan 8.230 nan 0.000 1.131 498 A N -2.446 120.235 122.820 -0.232 0.000 4.021 498 A HA -0.334 3.986 4.320 -0.001 0.000 0.245 498 A C 1.744 179.257 177.584 -0.119 0.000 0.552 498 A CA 3.887 55.829 52.037 -0.158 0.000 1.122 498 A CB -1.886 17.037 19.000 -0.130 0.000 1.249 498 A HN 2.093 nan 8.150 nan 0.000 0.655 499 V N -2.147 117.705 119.914 -0.103 0.000 3.473 499 V HA 0.420 4.539 4.120 -0.001 0.000 0.253 499 V C 1.980 178.036 176.094 -0.064 0.000 1.340 499 V CA 1.694 63.963 62.300 -0.051 0.000 1.103 499 V CB 0.448 32.275 31.823 0.008 0.000 0.881 499 V HN 1.050 nan 8.190 nan 0.000 0.451 500 G N 0.578 109.293 108.800 -0.141 0.000 2.417 500 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.212 500 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.212 500 G C 0.636 175.292 174.900 -0.407 0.000 1.187 500 G CA 0.820 45.831 45.100 -0.148 0.000 0.804 500 G HN 0.506 nan 8.290 nan 0.000 0.534 501 N N -0.089 118.132 118.700 -0.798 0.000 2.707 501 N HA 0.356 5.095 4.740 -0.001 0.000 0.249 501 N C -2.263 173.000 175.510 -0.411 0.000 1.299 501 N CA -1.724 50.902 53.050 -0.707 0.000 0.769 501 N CB 1.952 39.614 38.487 -1.375 0.000 1.236 501 N HN -0.145 nan 8.380 nan 0.000 0.524 502 P HA -0.017 nan 4.420 nan 0.000 0.226 502 P C 0.973 178.212 177.300 -0.103 0.000 1.153 502 P CA 0.992 64.004 63.100 -0.147 0.000 0.777 502 P CB 0.148 31.791 31.700 -0.095 0.000 0.794 503 T N -5.000 109.498 114.554 -0.094 0.000 3.055 503 T HA -0.039 4.310 4.350 -0.001 0.000 0.265 503 T C 0.849 175.530 174.700 -0.031 0.000 1.111 503 T CA -0.091 61.983 62.100 -0.042 0.000 1.118 503 T CB -0.848 68.007 68.868 -0.022 0.000 0.909 503 T HN 0.027 nan 8.240 nan 0.000 0.501 504 D N 1.226 121.582 120.400 -0.072 0.000 2.571 504 D HA -0.035 4.604 4.640 -0.001 0.000 0.231 504 D C 1.282 177.595 176.300 0.022 0.000 1.133 504 D CA 0.108 54.089 54.000 -0.031 0.000 0.862 504 D CB 0.638 41.391 40.800 -0.079 0.000 1.179 504 D HN 0.218 nan 8.370 nan 0.000 0.474 505 L N 3.479 124.740 121.223 0.063 0.000 2.127 505 L HA -0.230 4.109 4.340 -0.001 0.000 0.211 505 L C 2.522 179.452 176.870 0.099 0.000 1.089 505 L CA 1.279 56.171 54.840 0.087 0.000 0.757 505 L CB -0.376 41.749 42.059 0.110 0.000 0.899 505 L HN 0.480 nan 8.230 nan 0.000 0.434 506 A N 0.291 123.180 122.820 0.115 0.000 1.902 506 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 506 A C 2.112 179.754 177.584 0.096 0.000 1.181 506 A CA 1.316 53.446 52.037 0.155 0.000 0.623 506 A CB -0.379 18.783 19.000 0.271 0.000 0.818 506 A HN 0.264 nan 8.150 nan 0.000 0.443 507 I N 0.080 120.671 120.570 0.035 0.000 2.315 507 I HA -0.128 4.042 4.170 -0.001 0.000 0.248 507 I C 2.266 178.379 176.117 -0.006 0.000 1.117 507 I CA 1.067 62.352 61.300 -0.025 0.000 1.404 507 I CB -1.465 36.491 38.000 -0.072 0.000 1.071 507 I HN 0.321 nan 8.210 nan 0.000 0.419 508 E N 1.039 121.250 120.200 0.018 0.000 2.110 508 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 508 E C 2.311 178.933 176.600 0.037 0.000 0.988 508 E CA 1.352 57.768 56.400 0.027 0.000 0.804 508 E CB -0.071 29.656 29.700 0.044 0.000 0.745 508 E HN 0.451 nan 8.360 nan 0.000 0.458 509 A N 0.806 123.661 122.820 0.059 0.000 1.930 509 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 509 A C 2.267 179.884 177.584 0.055 0.000 1.175 509 A CA 0.825 52.905 52.037 0.072 0.000 0.627 509 A CB -0.475 18.586 19.000 0.103 0.000 0.815 509 A HN 0.165 nan 8.150 nan 0.000 0.443 510 I N -1.049 119.541 120.570 0.033 0.000 2.439 510 I HA -0.188 3.982 4.170 -0.001 0.000 0.251 510 I C 2.658 178.772 176.117 -0.004 0.000 1.139 510 I CA 0.861 62.164 61.300 0.005 0.000 1.438 510 I CB -0.226 37.747 38.000 -0.046 0.000 1.085 510 I HN 0.252 nan 8.210 nan 0.000 0.427 511 R N 0.163 120.659 120.500 -0.006 0.000 2.092 511 R HA -0.092 4.247 4.340 -0.001 0.000 0.231 511 R C 2.464 178.770 176.300 0.009 0.000 1.119 511 R CA 1.497 57.592 56.100 -0.009 0.000 0.970 511 R CB -0.242 30.050 30.300 -0.013 0.000 0.864 511 R HN 0.267 nan 8.270 nan 0.000 0.440 512 S N 1.204 116.918 115.700 0.023 0.000 2.383 512 S HA -0.124 4.345 4.470 -0.001 0.000 0.227 512 S C 1.764 176.400 174.600 0.060 0.000 1.026 512 S CA 0.864 59.084 58.200 0.034 0.000 0.981 512 S CB -0.197 63.027 63.200 0.039 0.000 0.818 512 S HN 0.165 nan 8.310 nan 0.000 0.472 513 L N 2.364 123.629 121.223 0.070 0.000 2.046 513 L HA 0.004 4.344 4.340 -0.001 0.000 0.208 513 L C 2.341 179.266 176.870 0.093 0.000 1.077 513 L CA 1.698 56.599 54.840 0.102 0.000 0.747 513 L CB -0.587 41.519 42.059 0.078 0.000 0.896 513 L HN 0.156 nan 8.230 nan 0.000 0.432 514 R N -1.217 119.314 120.500 0.050 0.000 2.091 514 R HA -0.164 4.175 4.340 -0.001 0.000 0.238 514 R C 1.945 178.296 176.300 0.086 0.000 1.136 514 R CA 2.051 58.177 56.100 0.043 0.000 0.959 514 R CB -0.445 29.855 30.300 0.001 0.000 0.856 514 R HN 0.440 nan 8.270 nan 0.000 0.437 515 T N 0.175 114.774 114.554 0.075 0.000 2.746 515 T HA -0.076 4.273 4.350 -0.001 0.000 0.267 515 T C 1.944 176.743 174.700 0.165 0.000 1.039 515 T CA 1.668 63.820 62.100 0.088 0.000 1.142 515 T CB -0.158 68.730 68.868 0.034 0.000 0.866 515 T HN 0.269 nan 8.240 nan 0.000 0.444 516 S N 1.194 117.001 115.700 0.178 0.000 2.368 516 S HA 0.012 4.481 4.470 -0.001 0.000 0.225 516 S C 1.959 176.767 174.600 0.346 0.000 1.030 516 S CA 0.674 59.042 58.200 0.280 0.000 0.999 516 S CB -0.415 62.987 63.200 0.337 0.000 0.844 516 S HN 0.183 nan 8.310 nan 0.000 0.459 517 L N 0.808 122.167 121.223 0.228 0.000 2.027 517 L HA -0.093 4.246 4.340 -0.001 0.000 0.206 517 L C 2.263 179.207 176.870 0.123 0.000 1.074 517 L CA 1.767 56.682 54.840 0.125 0.000 0.745 517 L CB -0.682 41.415 42.059 0.063 0.000 0.898 517 L HN 0.350 nan 8.230 nan 0.000 0.433 518 H N -1.466 117.654 119.070 0.084 0.000 2.321 518 H HA -0.321 4.235 4.556 -0.001 0.000 0.295 518 H C 1.994 177.387 175.328 0.109 0.000 1.102 518 H CA 2.528 58.620 56.048 0.073 0.000 1.266 518 H CB -0.321 29.484 29.762 0.071 0.000 1.363 518 H HN 0.354 nan 8.280 nan 0.000 0.492 519 F N 0.619 120.597 119.950 0.047 0.000 2.113 519 F HA -0.053 4.474 4.527 -0.001 0.000 0.297 519 F C 2.524 178.314 175.800 -0.017 0.000 1.103 519 F CA 1.583 59.588 58.000 0.008 0.000 1.248 519 F CB -1.002 38.044 39.000 0.076 0.000 0.999 519 F HN 0.249 nan 8.300 nan 0.000 0.475 520 A N 0.412 123.183 122.820 -0.081 0.000 1.972 520 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 520 A C 2.283 179.738 177.584 -0.215 0.000 1.169 520 A CA 1.952 53.883 52.037 -0.177 0.000 0.635 520 A CB -0.763 18.246 19.000 0.015 0.000 0.810 520 A HN 0.560 nan 8.150 nan 0.000 0.446 521 M N -0.718 118.777 119.600 -0.175 0.000 2.394 521 M HA 0.009 4.488 4.480 -0.001 0.000 0.266 521 M C 2.355 178.537 176.300 -0.196 0.000 1.098 521 M CA 1.224 56.425 55.300 -0.165 0.000 1.149 521 M CB -0.263 32.263 32.600 -0.124 0.000 1.369 521 M HN 0.712 nan 8.290 nan 0.000 0.450 522 M N -0.639 118.805 119.600 -0.260 0.000 2.319 522 M HA -0.125 4.355 4.480 -0.001 0.000 0.265 522 M C 1.466 177.644 176.300 -0.203 0.000 1.068 522 M CA 1.381 56.542 55.300 -0.232 0.000 1.118 522 M CB -0.629 31.817 32.600 -0.257 0.000 1.395 522 M HN 0.128 nan 8.290 nan 0.000 0.435 523 Q N 1.419 121.058 119.800 -0.269 0.000 2.084 523 Q HA -0.008 4.332 4.340 -0.001 0.000 0.202 523 Q C 2.406 178.308 176.000 -0.162 0.000 0.978 523 Q CA 2.133 57.791 55.803 -0.242 0.000 0.844 523 Q CB -0.735 27.797 28.738 -0.345 0.000 0.898 523 Q HN 0.767 nan 8.270 nan 0.000 0.426 524 A N 0.303 123.030 122.820 -0.155 0.000 2.015 524 A HA -0.172 4.147 4.320 -0.001 0.000 0.219 524 A C 1.127 178.657 177.584 -0.090 0.000 1.163 524 A CA 1.204 53.174 52.037 -0.112 0.000 0.646 524 A CB -0.183 18.751 19.000 -0.111 0.000 0.806 524 A HN 0.490 nan 8.150 nan 0.000 0.448 525 Q N -2.642 117.099 119.800 -0.099 0.000 2.284 525 Q HA -0.278 4.062 4.340 -0.001 0.000 0.205 525 Q C -0.002 175.959 176.000 -0.064 0.000 0.682 525 Q CA 1.163 56.918 55.803 -0.079 0.000 1.401 525 Q CB -1.685 27.014 28.738 -0.065 0.000 1.643 525 Q HN 0.825 nan 8.270 nan 0.000 0.717 526 N N 0.845 119.507 118.700 -0.064 0.000 2.424 526 N HA 0.171 4.911 4.740 -0.001 0.000 0.271 526 N C 0.466 175.942 175.510 -0.057 0.000 0.985 526 N CA -0.275 52.745 53.050 -0.050 0.000 0.921 526 N CB 0.698 39.162 38.487 -0.039 0.000 1.149 526 N HN 0.215 nan 8.380 nan 0.000 0.492 527 N N 2.814 121.484 118.700 -0.049 0.000 2.449 527 N HA -0.022 4.718 4.740 -0.001 0.000 0.191 527 N C -0.838 174.646 175.510 -0.043 0.000 1.161 527 N CA 0.048 53.069 53.050 -0.048 0.000 0.863 527 N CB 0.057 38.521 38.487 -0.039 0.000 0.980 527 N HN 0.164 nan 8.380 nan 0.000 0.458 528 V N 1.374 121.265 119.914 -0.038 0.000 2.439 528 V HA 0.405 4.524 4.120 -0.001 0.000 0.282 528 V C -0.125 175.948 176.094 -0.035 0.000 1.039 528 V CA -0.981 61.301 62.300 -0.030 0.000 0.913 528 V CB 1.146 32.963 31.823 -0.009 0.000 0.983 528 V HN 0.232 nan 8.190 nan 0.000 0.460 529 L N 5.559 126.760 121.223 -0.036 0.000 2.385 529 L HA 0.732 5.071 4.340 -0.001 0.000 0.273 529 L C -0.644 176.209 176.870 -0.028 0.000 0.990 529 L CA -0.408 54.404 54.840 -0.048 0.000 0.821 529 L CB 1.779 43.800 42.059 -0.063 0.000 1.279 529 L HN 0.787 nan 8.230 nan 0.000 0.412 530 M N 5.070 124.649 119.600 -0.035 0.000 2.336 530 M HA 0.555 5.035 4.480 -0.001 0.000 0.342 530 M C -1.396 174.882 176.300 -0.037 0.000 1.128 530 M CA -0.600 54.694 55.300 -0.011 0.000 1.016 530 M CB 1.712 34.317 32.600 0.007 0.000 1.665 530 M HN 0.805 nan 8.290 nan 0.000 0.445 531 M N 4.061 123.659 119.600 -0.004 0.000 2.125 531 M HA 0.406 4.885 4.480 -0.001 0.000 0.321 531 M C -0.844 175.476 176.300 0.033 0.000 0.983 531 M CA 0.117 55.416 55.300 -0.002 0.000 0.934 531 M CB 1.803 34.407 32.600 0.007 0.000 1.542 531 M HN 0.747 nan 8.290 nan 0.000 0.424 532 T N 2.420 116.994 114.554 0.033 0.000 2.916 532 T HA 0.947 5.297 4.350 -0.001 0.000 0.292 532 T C -0.476 174.280 174.700 0.093 0.000 1.064 532 T CA -0.504 61.651 62.100 0.092 0.000 1.011 532 T CB 1.391 70.361 68.868 0.170 0.000 1.152 532 T HN 0.772 nan 8.240 nan 0.000 0.510 533 G N 0.523 109.392 108.800 0.114 0.000 2.714 533 G HA2 0.549 4.508 3.960 -0.001 0.000 0.292 533 G HA3 0.549 4.508 3.960 -0.001 0.000 0.292 533 G C 0.588 175.553 174.900 0.108 0.000 1.308 533 G CA -0.435 44.725 45.100 0.100 0.000 0.964 533 G HN 0.635 nan 8.290 nan 0.000 0.484 534 V N 0.132 120.098 119.914 0.086 0.000 2.273 534 V HA 0.112 4.231 4.120 -0.001 0.000 0.242 534 V C 1.594 177.720 176.094 0.054 0.000 1.035 534 V CA 1.943 64.287 62.300 0.073 0.000 1.013 534 V CB -0.216 31.641 31.823 0.057 0.000 0.652 534 V HN 0.878 nan 8.190 nan 0.000 0.452 535 S N -0.806 114.922 115.700 0.048 0.000 2.667 535 S HA 0.657 5.126 4.470 -0.001 0.000 0.292 535 S C -3.162 171.465 174.600 0.045 0.000 1.126 535 S CA -1.633 56.590 58.200 0.038 0.000 0.881 535 S CB 1.997 65.213 63.200 0.026 0.000 1.132 535 S HN 0.098 nan 8.310 nan 0.000 0.492 536 P HA 0.346 nan 4.420 nan 0.000 0.272 536 P C -0.462 176.865 177.300 0.046 0.000 1.223 536 P CA 0.129 63.258 63.100 0.048 0.000 0.784 536 P CB 0.371 32.094 31.700 0.039 0.000 0.923 537 S N 0.154 115.890 115.700 0.059 0.000 3.608 537 S HA -0.163 4.306 4.470 -0.001 0.000 0.382 537 S C 0.800 175.427 174.600 0.044 0.000 0.945 537 S CA 0.879 59.112 58.200 0.054 0.000 1.256 537 S CB -2.064 61.155 63.200 0.033 0.000 0.913 537 S HN 0.671 nan 8.310 nan 0.000 0.518 538 I N -3.113 117.491 120.570 0.057 0.000 4.288 538 I HA 0.556 4.725 4.170 -0.001 0.000 0.331 538 I C 1.281 177.430 176.117 0.054 0.000 1.322 538 I CA 0.296 61.626 61.300 0.050 0.000 1.149 538 I CB 0.555 38.589 38.000 0.055 0.000 1.112 538 I HN 0.577 nan 8.210 nan 0.000 0.403 539 G N 3.043 111.894 108.800 0.086 0.000 2.138 539 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.193 539 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.193 539 G C 0.797 175.826 174.900 0.216 0.000 0.998 539 G CA 0.354 45.537 45.100 0.138 0.000 0.668 539 G HN 0.509 nan 8.290 nan 0.000 0.516 540 M N -1.091 118.601 119.600 0.153 0.000 2.213 540 M HA 0.020 4.499 4.480 -0.001 0.000 0.263 540 M C 1.941 178.313 176.300 0.120 0.000 1.062 540 M CA 2.351 57.728 55.300 0.129 0.000 1.105 540 M CB -1.125 31.534 32.600 0.098 0.000 1.385 540 M HN 0.017 nan 8.290 nan 0.000 0.417 541 T N 1.050 115.680 114.554 0.128 0.000 2.812 541 T HA -0.067 4.283 4.350 -0.001 0.000 0.264 541 T C 1.366 176.123 174.700 0.095 0.000 1.042 541 T CA 1.551 63.691 62.100 0.067 0.000 1.140 541 T CB -0.540 68.329 68.868 0.002 0.000 0.870 541 T HN 0.510 nan 8.240 nan 0.000 0.445 542 F N 2.319 122.289 119.950 0.034 0.000 2.069 542 F HA -0.177 4.349 4.527 -0.001 0.000 0.298 542 F C 2.176 177.996 175.800 0.034 0.000 1.113 542 F CA 1.167 59.196 58.000 0.048 0.000 1.214 542 F CB -0.647 38.397 39.000 0.074 0.000 0.978 542 F HN -0.095 nan 8.300 nan 0.000 0.474 543 V N -0.339 119.658 119.914 0.138 0.000 2.295 543 V HA -0.343 3.777 4.120 -0.001 0.000 0.246 543 V C 2.788 178.836 176.094 -0.076 0.000 1.049 543 V CA 1.791 64.094 62.300 0.006 0.000 1.024 543 V CB -1.251 30.653 31.823 0.134 0.000 0.648 543 V HN 0.728 nan 8.190 nan 0.000 0.447 544 C N 0.211 119.497 119.300 -0.023 0.000 2.413 544 C HA -0.182 4.277 4.460 -0.001 0.000 0.278 544 C C 3.136 178.082 174.990 -0.074 0.000 1.224 544 C CA 1.221 60.217 59.018 -0.038 0.000 1.732 544 C CB -1.218 26.522 27.740 -0.001 0.000 2.050 544 C HN 0.613 nan 8.230 nan 0.000 0.463 545 A N 0.230 123.017 122.820 -0.055 0.000 1.877 545 A HA -0.216 4.104 4.320 -0.001 0.000 0.216 545 A C 1.845 179.372 177.584 -0.094 0.000 1.186 545 A CA 2.315 54.352 52.037 -0.000 0.000 0.620 545 A CB -1.046 17.968 19.000 0.023 0.000 0.822 545 A HN 0.802 nan 8.150 nan 0.000 0.443 546 N N -0.663 117.914 118.700 -0.205 0.000 2.223 546 N HA -0.121 4.618 4.740 -0.001 0.000 0.185 546 N C 1.527 176.903 175.510 -0.223 0.000 1.016 546 N CA 1.206 54.101 53.050 -0.259 0.000 0.863 546 N CB -0.207 38.002 38.487 -0.464 0.000 0.983 546 N HN 0.408 nan 8.380 nan 0.000 0.429 547 L N 0.608 121.710 121.223 -0.202 0.000 2.093 547 L HA 0.046 4.385 4.340 -0.001 0.000 0.208 547 L C 2.013 178.739 176.870 -0.240 0.000 1.085 547 L CA 1.231 55.968 54.840 -0.171 0.000 0.755 547 L CB -0.715 41.274 42.059 -0.116 0.000 0.904 547 L HN 0.121 nan 8.230 nan 0.000 0.435 548 A N -0.427 122.177 122.820 -0.359 0.000 1.873 548 A HA -0.084 4.235 4.320 -0.001 0.000 0.215 548 A C 2.476 179.615 177.584 -0.742 0.000 1.186 548 A CA 1.747 53.415 52.037 -0.615 0.000 0.616 548 A CB -1.243 17.200 19.000 -0.929 0.000 0.823 548 A HN 0.535 nan 8.150 nan 0.000 0.442 549 A N -0.612 121.783 122.820 -0.709 0.000 1.892 549 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 549 A C 2.254 179.716 177.584 -0.203 0.000 1.188 549 A CA 2.026 53.862 52.037 -0.335 0.000 0.631 549 A CB -1.137 17.816 19.000 -0.077 0.000 0.822 549 A HN 0.464 nan 8.150 nan 0.000 0.447 550 V N -0.143 119.658 119.914 -0.188 0.000 2.490 550 V HA -0.249 3.870 4.120 -0.001 0.000 0.250 550 V C 2.338 178.361 176.094 -0.118 0.000 1.061 550 V CA 2.116 64.339 62.300 -0.128 0.000 1.064 550 V CB -0.514 31.241 31.823 -0.112 0.000 0.670 550 V HN 0.590 nan 8.190 nan 0.000 0.461 551 I N 0.150 120.627 120.570 -0.155 0.000 2.500 551 I HA -0.140 4.030 4.170 -0.001 0.000 0.252 551 I C 2.610 178.669 176.117 -0.097 0.000 1.142 551 I CA 1.302 62.533 61.300 -0.114 0.000 1.451 551 I CB -0.395 37.534 38.000 -0.119 0.000 1.093 551 I HN 0.434 nan 8.210 nan 0.000 0.430 552 S N 0.894 116.514 115.700 -0.133 0.000 2.368 552 S HA -0.265 4.205 4.470 -0.001 0.000 0.225 552 S C 1.899 176.482 174.600 -0.027 0.000 1.030 552 S CA 1.094 59.258 58.200 -0.060 0.000 0.999 552 S CB -0.596 62.582 63.200 -0.036 0.000 0.844 552 S HN 0.500 nan 8.310 nan 0.000 0.459 553 Q N 0.559 120.335 119.800 -0.040 0.000 2.508 553 Q HA -0.014 4.326 4.340 -0.001 0.000 0.214 553 Q C 0.976 176.958 176.000 -0.030 0.000 0.979 553 Q CA 1.356 57.142 55.803 -0.028 0.000 0.911 553 Q CB -0.462 28.255 28.738 -0.036 0.000 0.969 553 Q HN 0.631 nan 8.270 nan 0.000 0.504 554 T N 0.179 114.711 114.554 -0.035 0.000 3.122 554 T HA 0.052 4.401 4.350 -0.001 0.000 0.250 554 T C -0.006 174.679 174.700 -0.025 0.000 1.067 554 T CA -0.091 61.986 62.100 -0.038 0.000 0.966 554 T CB -0.198 68.641 68.868 -0.048 0.000 1.002 554 T HN 0.442 nan 8.240 nan 0.000 0.542 555 N N 2.073 120.765 118.700 -0.013 0.000 2.681 555 N HA -0.165 4.574 4.740 -0.001 0.000 0.259 555 N C -1.171 174.339 175.510 0.000 0.000 1.066 555 N CA 0.611 53.658 53.050 -0.003 0.000 0.717 555 N CB -0.564 37.920 38.487 -0.005 0.000 0.885 555 N HN 0.272 nan 8.380 nan 0.000 0.547 556 K N 1.683 122.087 120.400 0.006 0.000 2.501 556 K HA 0.318 4.637 4.320 -0.001 0.000 0.252 556 K C -0.527 176.097 176.600 0.039 0.000 0.934 556 K CA -0.737 55.560 56.287 0.016 0.000 0.797 556 K CB 1.580 34.087 32.500 0.012 0.000 1.270 556 K HN 0.206 nan 8.250 nan 0.000 0.431 557 R N 1.773 122.311 120.500 0.062 0.000 2.242 557 R HA 0.246 4.586 4.340 -0.001 0.000 0.334 557 R C -0.185 176.274 176.300 0.265 0.000 1.071 557 R CA -0.375 55.812 56.100 0.145 0.000 0.922 557 R CB 0.440 30.768 30.300 0.047 0.000 1.023 557 R HN 0.221 nan 8.270 nan 0.000 0.458 558 V N 4.672 124.718 119.914 0.219 0.000 2.459 558 V HA 0.380 4.500 4.120 -0.001 0.000 0.295 558 V C -0.427 175.663 176.094 -0.007 0.000 1.029 558 V CA -1.058 61.283 62.300 0.068 0.000 0.874 558 V CB 1.573 33.332 31.823 -0.107 0.000 0.985 558 V HN 0.493 nan 8.190 nan 0.000 0.438 559 L N 5.495 126.505 121.223 -0.355 0.000 2.333 559 L HA 0.720 5.060 4.340 -0.001 0.000 0.280 559 L C -0.886 175.876 176.870 -0.179 0.000 1.004 559 L CA -0.484 54.044 54.840 -0.520 0.000 0.820 559 L CB 1.535 42.815 42.059 -1.300 0.000 1.247 559 L HN 0.694 nan 8.230 nan 0.000 0.416 560 L N 6.610 127.844 121.223 0.019 0.000 2.287 560 L HA 0.615 4.955 4.340 -0.001 0.000 0.287 560 L C -1.009 175.885 176.870 0.040 0.000 1.022 560 L CA 0.001 54.886 54.840 0.076 0.000 0.814 560 L CB 1.031 43.248 42.059 0.264 0.000 1.217 560 L HN 0.549 nan 8.230 nan 0.000 0.420 561 I N 4.413 125.004 120.570 0.035 0.000 2.339 561 I HA 0.263 4.432 4.170 -0.001 0.000 0.290 561 I C -0.484 175.683 176.117 0.084 0.000 0.994 561 I CA -0.533 60.805 61.300 0.062 0.000 1.191 561 I CB 1.400 39.445 38.000 0.075 0.000 1.343 561 I HN 0.531 nan 8.210 nan 0.000 0.458 562 D N 5.743 126.193 120.400 0.084 0.000 2.422 562 D HA 0.159 4.798 4.640 -0.001 0.000 0.227 562 D C 0.429 176.788 176.300 0.098 0.000 1.190 562 D CA -0.191 53.858 54.000 0.082 0.000 0.905 562 D CB 0.762 41.610 40.800 0.081 0.000 1.034 562 D HN 0.532 nan 8.370 nan 0.000 0.507 563 C N 2.414 121.776 119.300 0.103 0.000 2.576 563 C HA 0.075 4.534 4.460 -0.001 0.000 0.267 563 C C 0.849 175.872 174.990 0.056 0.000 1.364 563 C CA -0.382 58.690 59.018 0.090 0.000 1.723 563 C CB -0.967 26.834 27.740 0.101 0.000 1.778 563 C HN 0.515 nan 8.230 nan 0.000 0.572 564 D N 0.712 121.153 120.400 0.069 0.000 2.522 564 D HA 0.173 4.812 4.640 -0.001 0.000 0.218 564 D C 0.900 177.245 176.300 0.074 0.000 1.149 564 D CA 0.039 54.080 54.000 0.069 0.000 0.981 564 D CB 0.110 40.961 40.800 0.085 0.000 1.041 564 D HN 0.390 nan 8.370 nan 0.000 0.518 565 M N 1.828 121.459 119.600 0.051 0.000 2.618 565 M HA 0.048 4.528 4.480 -0.001 0.000 0.240 565 M C 1.632 177.960 176.300 0.046 0.000 1.123 565 M CA 0.247 55.575 55.300 0.047 0.000 1.060 565 M CB 0.408 33.023 32.600 0.026 0.000 1.535 565 M HN 0.141 nan 8.290 nan 0.000 0.507 566 R N 0.737 121.268 120.500 0.052 0.000 2.056 566 R HA 0.122 4.461 4.340 -0.001 0.000 0.215 566 R C 1.041 177.383 176.300 0.070 0.000 1.205 566 R CA 0.699 56.828 56.100 0.049 0.000 1.020 566 R CB -0.099 30.224 30.300 0.039 0.000 0.911 566 R HN 0.281 nan 8.270 nan 0.000 0.451 567 K N 0.827 121.283 120.400 0.094 0.000 2.501 567 K HA 0.211 4.530 4.320 -0.001 0.000 0.204 567 K C 0.344 177.070 176.600 0.209 0.000 1.067 567 K CA -0.145 56.216 56.287 0.123 0.000 1.060 567 K CB 1.721 34.280 32.500 0.098 0.000 0.873 567 K HN 0.114 nan 8.250 nan 0.000 0.540 568 G N 1.100 110.018 108.800 0.196 0.000 2.414 568 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.236 568 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.236 568 G C 0.051 175.137 174.900 0.310 0.000 1.293 568 G CA 0.246 45.474 45.100 0.215 0.000 0.869 568 G HN 0.517 nan 8.290 nan 0.000 0.556 569 Y N -1.217 119.091 120.300 0.012 0.000 2.863 569 Y HA 0.220 4.770 4.550 -0.001 0.000 0.254 569 Y C 1.742 177.442 175.900 -0.333 0.000 1.124 569 Y CA 0.155 58.113 58.100 -0.236 0.000 1.203 569 Y CB -0.535 37.837 38.460 -0.148 0.000 1.269 569 Y HN 0.541 nan 8.280 nan 0.000 0.586 570 T N -2.361 111.962 114.554 -0.385 0.000 2.759 570 T HA -0.310 4.039 4.350 -0.001 0.000 0.269 570 T C 1.667 176.245 174.700 -0.202 0.000 1.042 570 T CA 2.062 63.990 62.100 -0.285 0.000 1.140 570 T CB -0.885 67.913 68.868 -0.117 0.000 0.864 570 T HN 0.754 nan 8.240 nan 0.000 0.455 571 H N 1.315 120.365 119.070 -0.035 0.000 2.456 571 H HA 0.052 4.607 4.556 -0.001 0.000 0.296 571 H C 1.782 177.117 175.328 0.012 0.000 1.079 571 H CA 1.519 57.558 56.048 -0.015 0.000 1.322 571 H CB -0.458 29.308 29.762 0.007 0.000 1.388 571 H HN 0.520 nan 8.280 nan 0.000 0.538 572 E N 0.800 120.762 120.200 -0.398 0.000 2.051 572 E HA 0.023 4.372 4.350 -0.001 0.000 0.189 572 E C 2.615 179.195 176.600 -0.032 0.000 0.979 572 E CA 0.614 56.940 56.400 -0.124 0.000 0.803 572 E CB 0.145 29.800 29.700 -0.075 0.000 0.761 572 E HN 0.322 nan 8.360 nan 0.000 0.451 573 L N 0.516 121.704 121.223 -0.059 0.000 2.131 573 L HA -0.157 4.183 4.340 -0.001 0.000 0.210 573 L C 2.021 178.876 176.870 -0.026 0.000 1.092 573 L CA 0.935 55.764 54.840 -0.018 0.000 0.759 573 L CB -0.134 41.873 42.059 -0.086 0.000 0.903 573 L HN 0.156 nan 8.230 nan 0.000 0.435 574 L N -1.134 120.045 121.223 -0.074 0.000 2.616 574 L HA 0.306 4.646 4.340 -0.001 0.000 0.229 574 L C 1.120 177.942 176.870 -0.080 0.000 1.110 574 L CA 0.301 55.073 54.840 -0.114 0.000 0.884 574 L CB -0.079 41.828 42.059 -0.252 0.000 1.115 574 L HN 0.340 nan 8.230 nan 0.000 0.481 575 G N 1.307 110.089 108.800 -0.031 0.000 2.291 575 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.271 575 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.271 575 G C -0.002 174.902 174.900 0.007 0.000 1.099 575 G CA 0.239 45.339 45.100 0.000 0.000 0.919 575 G HN 0.232 nan 8.290 nan 0.000 0.496 576 T N 0.825 115.398 114.554 0.031 0.000 2.940 576 T HA 0.608 4.957 4.350 -0.001 0.000 0.288 576 T C 0.481 175.235 174.700 0.089 0.000 1.033 576 T CA -0.342 61.783 62.100 0.043 0.000 1.033 576 T CB 1.351 70.234 68.868 0.025 0.000 1.079 576 T HN 0.617 nan 8.240 nan 0.000 0.496 577 N N 1.247 119.973 118.700 0.044 0.000 2.513 577 N HA 0.132 4.871 4.740 -0.001 0.000 0.274 577 N C -0.015 175.473 175.510 -0.036 0.000 1.189 577 N CA -0.510 52.552 53.050 0.019 0.000 0.975 577 N CB 0.560 39.049 38.487 0.003 0.000 1.157 577 N HN 0.410 nan 8.380 nan 0.000 0.465 578 N N 0.059 118.683 118.700 -0.128 0.000 2.268 578 N HA 0.077 4.816 4.740 -0.001 0.000 0.204 578 N C -0.884 174.547 175.510 -0.132 0.000 1.124 578 N CA -0.271 52.629 53.050 -0.249 0.000 0.838 578 N CB 0.045 38.215 38.487 -0.529 0.000 0.994 578 N HN 0.362 nan 8.380 nan 0.000 0.489 579 V N 2.076 121.946 119.914 -0.073 0.000 2.521 579 V HA 0.056 4.175 4.120 -0.001 0.000 0.286 579 V C 0.201 176.271 176.094 -0.040 0.000 1.034 579 V CA -0.509 61.763 62.300 -0.048 0.000 1.045 579 V CB 0.320 32.124 31.823 -0.030 0.000 0.974 579 V HN 0.444 nan 8.190 nan 0.000 0.480 580 N N 3.071 121.749 118.700 -0.036 0.000 2.696 580 N HA -0.142 4.597 4.740 -0.001 0.000 0.256 580 N C 0.381 175.873 175.510 -0.029 0.000 1.031 580 N CA 1.087 54.118 53.050 -0.031 0.000 0.730 580 N CB -0.752 37.716 38.487 -0.031 0.000 0.894 580 N HN 0.973 nan 8.380 nan 0.000 0.544 581 G N -0.360 108.422 108.800 -0.030 0.000 2.535 581 G HA2 0.406 4.365 3.960 -0.001 0.000 0.282 581 G HA3 0.406 4.365 3.960 -0.001 0.000 0.282 581 G C 1.401 176.302 174.900 0.002 0.000 1.350 581 G CA -0.187 44.902 45.100 -0.018 0.000 1.039 581 G HN 0.234 nan 8.290 nan 0.000 0.509 582 L N 0.571 121.810 121.223 0.027 0.000 2.051 582 L HA -0.195 4.144 4.340 -0.001 0.000 0.214 582 L C 3.162 180.060 176.870 0.046 0.000 1.076 582 L CA 3.098 57.971 54.840 0.056 0.000 0.758 582 L CB -0.742 41.374 42.059 0.096 0.000 0.890 582 L HN 0.640 nan 8.230 nan 0.000 0.433 583 S N -1.233 114.484 115.700 0.027 0.000 2.359 583 S HA -0.264 4.205 4.470 -0.001 0.000 0.224 583 S C 1.860 176.466 174.600 0.009 0.000 1.035 583 S CA 1.408 59.618 58.200 0.017 0.000 1.018 583 S CB -0.776 62.428 63.200 0.007 0.000 0.876 583 S HN 0.574 nan 8.310 nan 0.000 0.448 584 E N 1.409 121.608 120.200 -0.002 0.000 2.077 584 E HA 0.049 4.399 4.350 -0.001 0.000 0.193 584 E C 1.990 178.584 176.600 -0.011 0.000 0.989 584 E CA 1.322 57.716 56.400 -0.010 0.000 0.800 584 E CB -0.530 29.159 29.700 -0.019 0.000 0.746 584 E HN 0.659 nan 8.360 nan 0.000 0.452 585 I N 0.356 120.920 120.570 -0.010 0.000 2.163 585 I HA -0.279 3.890 4.170 -0.001 0.000 0.243 585 I C 2.066 178.182 176.117 -0.002 0.000 1.085 585 I CA 1.045 62.333 61.300 -0.020 0.000 1.347 585 I CB -0.249 37.736 38.000 -0.026 0.000 1.044 585 I HN 0.099 nan 8.210 nan 0.000 0.408 586 L N 0.083 121.322 121.223 0.028 0.000 2.201 586 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 586 L C 2.392 179.276 176.870 0.024 0.000 1.105 586 L CA 0.791 55.658 54.840 0.045 0.000 0.775 586 L CB -0.443 41.662 42.059 0.077 0.000 0.913 586 L HN 0.285 nan 8.230 nan 0.000 0.440 587 I N -0.033 120.544 120.570 0.011 0.000 2.676 587 I HA -0.092 4.078 4.170 -0.001 0.000 0.259 587 I C 1.804 177.919 176.117 -0.002 0.000 1.194 587 I CA 1.451 62.753 61.300 0.004 0.000 1.473 587 I CB -0.899 37.101 38.000 -0.000 0.000 1.096 587 I HN 0.500 nan 8.210 nan 0.000 0.443 588 G N 0.304 109.099 108.800 -0.008 0.000 2.201 588 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.212 588 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.212 588 G C 0.964 175.850 174.900 -0.024 0.000 0.994 588 G CA 0.220 45.310 45.100 -0.016 0.000 0.644 588 G HN 0.348 nan 8.290 nan 0.000 0.508 589 Q N 0.135 119.922 119.800 -0.021 0.000 2.234 589 Q HA 0.158 4.497 4.340 -0.001 0.000 0.206 589 Q C 1.563 177.543 176.000 -0.033 0.000 0.980 589 Q CA 1.245 57.033 55.803 -0.024 0.000 0.869 589 Q CB 0.031 28.758 28.738 -0.019 0.000 0.912 589 Q HN 0.695 nan 8.270 nan 0.000 0.436 590 G N -0.214 108.561 108.800 -0.043 0.000 2.714 590 G HA2 0.304 4.264 3.960 -0.001 0.000 0.292 590 G HA3 0.304 4.264 3.960 -0.001 0.000 0.292 590 G C -1.870 172.979 174.900 -0.086 0.000 1.308 590 G CA -0.604 44.461 45.100 -0.059 0.000 0.964 590 G HN -0.070 nan 8.290 nan 0.000 0.484 591 D N -0.459 119.876 120.400 -0.108 0.000 2.198 591 D HA 0.307 4.946 4.640 -0.001 0.000 0.245 591 D C 1.500 177.649 176.300 -0.252 0.000 1.079 591 D CA -0.567 53.339 54.000 -0.157 0.000 0.854 591 D CB 1.261 41.979 40.800 -0.137 0.000 1.148 591 D HN 0.145 nan 8.370 nan 0.000 0.456 592 I N 1.954 122.317 120.570 -0.345 0.000 2.208 592 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 592 I C 1.907 177.357 176.117 -1.111 0.000 1.097 592 I CA 1.187 62.134 61.300 -0.587 0.000 1.363 592 I CB -0.218 37.484 38.000 -0.496 0.000 1.051 592 I HN 0.516 nan 8.210 nan 0.000 0.413 593 T N -0.800 113.219 114.554 -0.891 0.000 2.788 593 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 593 T C 1.784 176.282 174.700 -0.337 0.000 1.044 593 T CA 1.868 63.526 62.100 -0.737 0.000 1.139 593 T CB -0.534 68.177 68.868 -0.261 0.000 0.867 593 T HN 0.367 nan 8.240 nan 0.000 0.454 594 T N 1.730 116.135 114.554 -0.248 0.000 2.978 594 T HA 0.273 4.623 4.350 -0.001 0.000 0.262 594 T C 2.495 177.155 174.700 -0.066 0.000 1.063 594 T CA 0.618 62.660 62.100 -0.096 0.000 1.140 594 T CB -0.639 68.182 68.868 -0.079 0.000 0.886 594 T HN 0.428 nan 8.240 nan 0.000 0.470 595 A N 2.485 125.214 122.820 -0.152 0.000 1.899 595 A HA -0.115 4.204 4.320 -0.001 0.000 0.230 595 A C 1.659 179.268 177.584 0.041 0.000 1.593 595 A CA 1.768 53.757 52.037 -0.080 0.000 0.728 595 A CB -1.586 17.322 19.000 -0.153 0.000 0.848 595 A HN 0.768 nan 8.150 nan 0.000 0.490 596 A N -0.371 122.549 122.820 0.166 0.000 2.565 596 A HA 0.389 4.708 4.320 -0.001 0.000 0.237 596 A C 0.321 177.990 177.584 0.141 0.000 1.053 596 A CA 0.638 52.810 52.037 0.225 0.000 0.755 596 A CB -0.085 19.183 19.000 0.447 0.000 0.980 596 A HN 0.540 nan 8.150 nan 0.000 0.506 597 K N 3.164 123.620 120.400 0.093 0.000 2.345 597 K HA 0.484 4.803 4.320 -0.001 0.000 0.255 597 K C -3.000 173.619 176.600 0.032 0.000 0.934 597 K CA -1.810 54.507 56.287 0.051 0.000 0.801 597 K CB 2.014 34.526 32.500 0.020 0.000 1.137 597 K HN 0.384 nan 8.250 nan 0.000 0.424 598 P HA 0.035 nan 4.420 nan 0.000 0.279 598 P C -0.336 176.933 177.300 -0.051 0.000 1.239 598 P CA -0.344 62.762 63.100 0.011 0.000 0.789 598 P CB 0.837 32.557 31.700 0.033 0.000 0.933 599 T N -2.015 112.466 114.554 -0.122 0.000 2.884 599 T HA 0.233 4.583 4.350 -0.001 0.000 0.277 599 T C 1.348 175.987 174.700 -0.102 0.000 0.976 599 T CA -0.179 61.802 62.100 -0.198 0.000 0.956 599 T CB 0.230 68.790 68.868 -0.513 0.000 1.113 599 T HN 0.298 nan 8.240 nan 0.000 0.554 600 S N -0.610 115.037 115.700 -0.087 0.000 2.547 600 S HA 0.054 4.523 4.470 -0.001 0.000 0.235 600 S C 0.439 175.042 174.600 0.005 0.000 0.980 600 S CA 0.068 58.252 58.200 -0.026 0.000 0.941 600 S CB -0.946 62.247 63.200 -0.013 0.000 0.763 600 S HN 0.588 nan 8.310 nan 0.000 0.532 601 I N 2.026 122.601 120.570 0.009 0.000 2.377 601 I HA 0.536 4.706 4.170 -0.001 0.000 0.293 601 I C 0.494 176.685 176.117 0.125 0.000 0.987 601 I CA -0.578 60.785 61.300 0.105 0.000 1.185 601 I CB 1.346 39.505 38.000 0.266 0.000 1.341 601 I HN 0.157 nan 8.210 nan 0.000 0.455 602 A N 5.273 128.156 122.820 0.105 0.000 2.483 602 A HA 0.270 4.590 4.320 -0.001 0.000 0.238 602 A C 0.982 178.646 177.584 0.134 0.000 1.070 602 A CA -0.040 52.054 52.037 0.095 0.000 0.770 602 A CB -0.123 18.915 19.000 0.063 0.000 1.008 602 A HN 0.882 nan 8.150 nan 0.000 0.497 603 K N -1.314 119.162 120.400 0.126 0.000 3.274 603 K HA -0.197 4.123 4.320 -0.001 0.000 0.305 603 K C -0.587 176.155 176.600 0.237 0.000 1.225 603 K CA 1.360 57.732 56.287 0.143 0.000 0.904 603 K CB -1.356 31.196 32.500 0.086 0.000 1.227 603 K HN 0.562 nan 8.250 nan 0.000 0.453 604 F N 2.136 122.122 119.950 0.059 0.000 2.434 604 F HA 0.375 4.902 4.527 -0.001 0.000 0.355 604 F C -0.562 175.270 175.800 0.053 0.000 1.115 604 F CA -1.719 56.306 58.000 0.042 0.000 1.010 604 F CB 0.761 39.767 39.000 0.011 0.000 1.234 604 F HN -0.138 nan 8.300 nan 0.000 0.439 605 D N 5.092 125.691 120.400 0.332 0.000 2.269 605 D HA 0.532 5.171 4.640 -0.001 0.000 0.244 605 D C -1.254 175.063 176.300 0.029 0.000 0.992 605 D CA -0.272 53.800 54.000 0.121 0.000 0.894 605 D CB 2.916 43.862 40.800 0.244 0.000 1.248 605 D HN 0.533 nan 8.370 nan 0.000 0.468 606 L N 0.678 121.882 121.223 -0.033 0.000 2.431 606 L HA 0.523 4.862 4.340 -0.001 0.000 0.266 606 L C -1.579 175.301 176.870 0.016 0.000 0.978 606 L CA -0.476 54.348 54.840 -0.026 0.000 0.822 606 L CB 1.782 43.777 42.059 -0.107 0.000 1.310 606 L HN 0.338 nan 8.230 nan 0.000 0.409 607 I N 7.230 127.820 120.570 0.034 0.000 2.337 607 I HA 0.376 4.545 4.170 -0.001 0.000 0.285 607 I C -2.017 174.130 176.117 0.051 0.000 1.041 607 I CA -1.701 59.628 61.300 0.048 0.000 1.199 607 I CB 1.216 39.256 38.000 0.065 0.000 1.370 607 I HN 0.507 nan 8.210 nan 0.000 0.470 608 P HA 0.147 nan 4.420 nan 0.000 0.277 608 P C 0.301 177.633 177.300 0.054 0.000 1.276 608 P CA -0.374 62.770 63.100 0.074 0.000 0.788 608 P CB 0.692 32.431 31.700 0.065 0.000 1.114 609 R N -0.181 120.363 120.500 0.073 0.000 2.081 609 R HA 0.152 4.492 4.340 -0.001 0.000 0.235 609 R C 1.310 177.614 176.300 0.007 0.000 1.131 609 R CA 0.929 57.061 56.100 0.053 0.000 0.960 609 R CB -1.502 28.846 30.300 0.080 0.000 0.856 609 R HN 0.670 nan 8.270 nan 0.000 0.436 610 G N 0.307 109.076 108.800 -0.052 0.000 2.587 610 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.212 610 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.212 610 G C -1.360 173.504 174.900 -0.060 0.000 1.327 610 G CA -0.146 44.914 45.100 -0.067 0.000 0.898 610 G HN 0.437 nan 8.290 nan 0.000 0.551 611 Q N -0.446 119.329 119.800 -0.042 0.000 2.352 611 Q HA 0.423 4.763 4.340 -0.001 0.000 0.260 611 Q C 0.734 176.730 176.000 -0.006 0.000 0.976 611 Q CA -0.426 55.362 55.803 -0.026 0.000 0.881 611 Q CB 0.936 29.662 28.738 -0.021 0.000 1.235 611 Q HN 0.710 nan 8.270 nan 0.000 0.419 612 V N 7.770 127.687 119.914 0.006 0.000 2.452 612 V HA 0.009 4.129 4.120 -0.001 0.000 0.286 612 V C -1.680 174.418 176.094 0.008 0.000 0.995 612 V CA -0.547 61.762 62.300 0.015 0.000 1.116 612 V CB -0.254 31.582 31.823 0.023 0.000 0.954 612 V HN 0.751 nan 8.190 nan 0.000 0.473 613 P HA 0.334 nan 4.420 nan 0.000 0.278 613 P C -2.060 175.241 177.300 0.002 0.000 1.258 613 P CA -1.833 61.269 63.100 0.003 0.000 0.811 613 P CB 0.669 32.370 31.700 0.002 0.000 1.063 614 P HA -0.018 nan 4.420 nan 0.000 0.231 614 P C -0.023 177.275 177.300 -0.003 0.000 1.168 614 P CA 1.006 64.106 63.100 -0.000 0.000 0.779 614 P CB 0.116 31.815 31.700 -0.001 0.000 0.844 615 N N -0.928 117.769 118.700 -0.004 0.000 2.813 615 N HA 0.195 4.935 4.740 -0.001 0.000 0.282 615 N C -2.548 172.954 175.510 -0.014 0.000 1.748 615 N CA -1.948 51.097 53.050 -0.008 0.000 0.860 615 N CB 0.894 39.376 38.487 -0.007 0.000 1.204 615 N HN -0.056 nan 8.380 nan 0.000 0.490 616 P HA -0.110 nan 4.420 nan 0.000 0.215 616 P C 1.556 178.828 177.300 -0.047 0.000 1.157 616 P CA 1.559 64.644 63.100 -0.025 0.000 0.859 616 P CB 0.192 31.883 31.700 -0.015 0.000 0.786 617 S N -0.060 115.613 115.700 -0.044 0.000 2.370 617 S HA -0.207 4.262 4.470 -0.001 0.000 0.226 617 S C 1.839 176.406 174.600 -0.054 0.000 1.033 617 S CA 1.379 59.546 58.200 -0.056 0.000 1.011 617 S CB -1.356 61.819 63.200 -0.041 0.000 0.852 617 S HN 0.110 nan 8.310 nan 0.000 0.457 618 E N 1.620 121.799 120.200 -0.035 0.000 2.106 618 E HA 0.099 4.448 4.350 -0.001 0.000 0.192 618 E C 2.041 178.627 176.600 -0.023 0.000 0.984 618 E CA 0.840 57.227 56.400 -0.023 0.000 0.806 618 E CB -0.470 29.222 29.700 -0.013 0.000 0.750 618 E HN 0.484 nan 8.360 nan 0.000 0.458 619 L N -0.011 121.194 121.223 -0.030 0.000 2.056 619 L HA -0.132 4.207 4.340 -0.001 0.000 0.207 619 L C 2.148 178.989 176.870 -0.048 0.000 1.078 619 L CA 0.869 55.696 54.840 -0.021 0.000 0.749 619 L CB -0.356 41.696 42.059 -0.012 0.000 0.901 619 L HN 0.183 nan 8.230 nan 0.000 0.433 620 L N -1.229 119.905 121.223 -0.148 0.000 2.275 620 L HA -0.195 4.145 4.340 -0.001 0.000 0.215 620 L C 2.462 179.219 176.870 -0.188 0.000 1.119 620 L CA 0.731 55.349 54.840 -0.370 0.000 0.790 620 L CB -0.290 41.480 42.059 -0.482 0.000 0.919 620 L HN 0.284 nan 8.230 nan 0.000 0.443 621 M N -0.155 119.408 119.600 -0.061 0.000 2.374 621 M HA -0.054 4.426 4.480 -0.001 0.000 0.264 621 M C 1.480 177.820 176.300 0.066 0.000 1.067 621 M CA 0.491 55.800 55.300 0.016 0.000 1.103 621 M CB -0.113 32.490 32.600 0.005 0.000 1.402 621 M HN 0.317 nan 8.290 nan 0.000 0.444 622 S N 0.557 116.294 115.700 0.063 0.000 2.576 622 S HA -0.003 4.466 4.470 -0.001 0.000 0.272 622 S C 1.211 175.881 174.600 0.116 0.000 1.352 622 S CA -0.068 58.180 58.200 0.079 0.000 1.021 622 S CB 0.550 63.788 63.200 0.064 0.000 0.887 622 S HN 0.520 nan 8.310 nan 0.000 0.542 623 E N 2.268 122.520 120.200 0.087 0.000 2.274 623 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 623 E C 1.830 178.462 176.600 0.055 0.000 0.996 623 E CA 0.814 57.262 56.400 0.080 0.000 0.840 623 E CB -0.509 29.227 29.700 0.060 0.000 0.772 623 E HN 0.808 nan 8.360 nan 0.000 0.491 624 R N -0.212 120.321 120.500 0.054 0.000 2.120 624 R HA -0.083 4.256 4.340 -0.001 0.000 0.234 624 R C 2.093 178.412 176.300 0.031 0.000 1.123 624 R CA 1.202 57.320 56.100 0.031 0.000 0.975 624 R CB -0.540 29.780 30.300 0.032 0.000 0.866 624 R HN 0.219 nan 8.270 nan 0.000 0.446 625 F N 0.385 120.291 119.950 -0.073 0.000 2.113 625 F HA -0.020 4.507 4.527 -0.001 0.000 0.297 625 F C 2.047 177.711 175.800 -0.227 0.000 1.103 625 F CA 1.461 59.383 58.000 -0.129 0.000 1.248 625 F CB -0.591 38.327 39.000 -0.137 0.000 0.999 625 F HN 0.088 nan 8.300 nan 0.000 0.475 626 A N -0.076 122.586 122.820 -0.263 0.000 1.972 626 A HA -0.204 4.116 4.320 -0.001 0.000 0.219 626 A C 2.104 179.580 177.584 -0.181 0.000 1.169 626 A CA 1.888 53.725 52.037 -0.333 0.000 0.635 626 A CB -0.869 18.119 19.000 -0.019 0.000 0.810 626 A HN 0.566 nan 8.150 nan 0.000 0.446 627 E N -0.825 119.314 120.200 -0.101 0.000 2.051 627 E HA -0.194 4.156 4.350 -0.001 0.000 0.192 627 E C 1.975 178.558 176.600 -0.029 0.000 0.991 627 E CA 1.298 57.674 56.400 -0.039 0.000 0.799 627 E CB -0.267 29.418 29.700 -0.025 0.000 0.748 627 E HN 0.538 nan 8.360 nan 0.000 0.449 628 L N 0.682 121.838 121.223 -0.111 0.000 2.017 628 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 628 L C 2.215 179.073 176.870 -0.020 0.000 1.073 628 L CA 1.463 56.268 54.840 -0.058 0.000 0.745 628 L CB -0.401 41.566 42.059 -0.154 0.000 0.894 628 L HN -0.046 nan 8.230 nan 0.000 0.432 629 V N 0.659 120.400 119.914 -0.289 0.000 2.343 629 V HA -0.316 3.804 4.120 -0.001 0.000 0.247 629 V C 2.569 178.623 176.094 -0.068 0.000 1.051 629 V CA 2.079 64.234 62.300 -0.242 0.000 1.036 629 V CB -1.123 30.454 31.823 -0.411 0.000 0.654 629 V HN 0.688 nan 8.190 nan 0.000 0.451 630 N N -0.952 117.729 118.700 -0.031 0.000 2.120 630 N HA -0.254 4.485 4.740 -0.001 0.000 0.188 630 N C 1.886 177.436 175.510 0.066 0.000 1.024 630 N CA 2.078 55.142 53.050 0.023 0.000 0.852 630 N CB -0.198 38.310 38.487 0.037 0.000 1.003 630 N HN 0.676 nan 8.380 nan 0.000 0.424 631 W N 1.918 123.191 121.300 -0.045 0.000 2.354 631 W HA -0.060 4.599 4.660 -0.001 0.000 0.315 631 W C 2.506 179.044 176.519 0.032 0.000 1.206 631 W CA 2.534 59.873 57.345 -0.011 0.000 1.290 631 W CB -0.776 28.675 29.460 -0.015 0.000 1.152 631 W HN 0.155 nan 8.180 nan 0.000 0.489 632 A N 0.039 122.829 122.820 -0.050 0.000 1.892 632 A HA -0.330 3.989 4.320 -0.001 0.000 0.218 632 A C 2.162 179.644 177.584 -0.170 0.000 1.188 632 A CA 2.868 54.775 52.037 -0.216 0.000 0.631 632 A CB -1.719 17.268 19.000 -0.022 0.000 0.822 632 A HN 0.412 nan 8.150 nan 0.000 0.447 633 S N -0.595 115.041 115.700 -0.107 0.000 2.370 633 S HA -0.213 4.256 4.470 -0.001 0.000 0.226 633 S C 2.031 176.567 174.600 -0.107 0.000 1.033 633 S CA 1.941 60.095 58.200 -0.078 0.000 1.011 633 S CB -0.316 62.855 63.200 -0.048 0.000 0.852 633 S HN 0.632 nan 8.310 nan 0.000 0.457 634 K N 0.713 121.019 120.400 -0.157 0.000 2.062 634 K HA 0.088 4.408 4.320 -0.001 0.000 0.205 634 K C 1.906 178.354 176.600 -0.253 0.000 1.051 634 K CA 1.258 57.444 56.287 -0.168 0.000 0.941 634 K CB -0.209 32.213 32.500 -0.131 0.000 0.719 634 K HN 0.423 nan 8.250 nan 0.000 0.440 635 N N -0.441 117.989 118.700 -0.450 0.000 2.463 635 N HA -0.012 4.727 4.740 -0.001 0.000 0.181 635 N C -0.277 174.875 175.510 -0.597 0.000 1.078 635 N CA 0.653 53.352 53.050 -0.585 0.000 0.902 635 N CB 0.389 38.269 38.487 -1.012 0.000 0.970 635 N HN 0.091 nan 8.380 nan 0.000 0.451 636 Y N -0.070 120.048 120.300 -0.302 0.000 2.570 636 Y HA 0.214 4.764 4.550 -0.001 0.000 0.345 636 Y C 1.000 176.822 175.900 -0.129 0.000 1.014 636 Y CA -1.022 56.965 58.100 -0.188 0.000 1.063 636 Y CB 1.401 39.757 38.460 -0.175 0.000 1.272 636 Y HN -0.228 nan 8.280 nan 0.000 0.477 637 D N 0.721 121.171 120.400 0.084 0.000 2.123 637 D HA -0.007 4.633 4.640 -0.001 0.000 0.200 637 D C -0.352 175.966 176.300 0.030 0.000 0.976 637 D CA 1.626 55.645 54.000 0.033 0.000 0.831 637 D CB 0.472 41.290 40.800 0.030 0.000 0.974 637 D HN 0.230 nan 8.370 nan 0.000 0.469 638 L N 0.046 121.296 121.223 0.044 0.000 2.445 638 L HA 0.282 4.621 4.340 -0.001 0.000 0.262 638 L C -1.350 175.496 176.870 -0.040 0.000 0.974 638 L CA -0.597 54.240 54.840 -0.005 0.000 0.822 638 L CB 2.932 44.979 42.059 -0.020 0.000 1.339 638 L HN -0.353 nan 8.230 nan 0.000 0.409 639 V N 4.604 124.481 119.914 -0.062 0.000 2.409 639 V HA 0.507 4.627 4.120 -0.001 0.000 0.291 639 V C -0.632 175.421 176.094 -0.069 0.000 1.020 639 V CA -0.540 61.702 62.300 -0.096 0.000 0.848 639 V CB 1.622 33.391 31.823 -0.091 0.000 0.990 639 V HN 0.422 nan 8.190 nan 0.000 0.430 640 L N 6.044 127.226 121.223 -0.070 0.000 2.313 640 L HA 0.604 4.944 4.340 -0.001 0.000 0.283 640 L C -0.411 176.456 176.870 -0.006 0.000 1.013 640 L CA 0.065 54.880 54.840 -0.042 0.000 0.816 640 L CB 1.650 43.673 42.059 -0.061 0.000 1.236 640 L HN 0.506 nan 8.230 nan 0.000 0.419 641 I N 2.444 123.026 120.570 0.021 0.000 2.382 641 I HA 0.248 4.417 4.170 -0.001 0.000 0.285 641 I C -0.623 175.531 176.117 0.062 0.000 1.007 641 I CA -0.644 60.694 61.300 0.064 0.000 1.142 641 I CB 1.560 39.631 38.000 0.119 0.000 1.289 641 I HN 0.480 nan 8.210 nan 0.000 0.453 642 D N 5.499 125.935 120.400 0.061 0.000 2.277 642 D HA 0.339 4.979 4.640 -0.001 0.000 0.249 642 D C -0.125 176.218 176.300 0.072 0.000 1.134 642 D CA 0.113 54.147 54.000 0.055 0.000 0.863 642 D CB 1.056 41.879 40.800 0.038 0.000 1.143 642 D HN 0.613 nan 8.370 nan 0.000 0.458 643 T N 0.954 115.553 114.554 0.076 0.000 2.930 643 T HA 0.757 5.107 4.350 -0.001 0.000 0.290 643 T C -2.689 172.059 174.700 0.080 0.000 1.052 643 T CA -2.051 60.097 62.100 0.081 0.000 1.017 643 T CB 1.673 70.600 68.868 0.098 0.000 1.137 643 T HN 0.094 nan 8.240 nan 0.000 0.511 644 P HA 0.363 nan 4.420 nan 0.000 0.274 644 P C -2.620 174.723 177.300 0.072 0.000 1.246 644 P CA -1.740 61.401 63.100 0.068 0.000 0.795 644 P CB -0.700 31.030 31.700 0.050 0.000 1.006 645 P HA 0.019 nan 4.420 nan 0.000 0.268 645 P C 0.838 178.168 177.300 0.049 0.000 1.204 645 P CA -0.002 63.139 63.100 0.069 0.000 0.768 645 P CB 0.541 32.275 31.700 0.057 0.000 0.842 646 I N 3.643 124.249 120.570 0.061 0.000 2.286 646 I HA -0.227 3.942 4.170 -0.001 0.000 0.248 646 I C 1.819 177.905 176.117 -0.053 0.000 1.115 646 I CA 1.558 62.846 61.300 -0.021 0.000 1.392 646 I CB -0.590 37.374 38.000 -0.059 0.000 1.065 646 I HN 0.211 nan 8.210 nan 0.000 0.418 647 L N -0.099 121.116 121.223 -0.013 0.000 2.478 647 L HA 0.091 4.431 4.340 -0.001 0.000 0.223 647 L C 2.193 179.055 176.870 -0.015 0.000 1.140 647 L CA 1.431 56.261 54.840 -0.018 0.000 0.842 647 L CB -1.095 40.964 42.059 0.000 0.000 0.953 647 L HN 0.315 nan 8.230 nan 0.000 0.452 648 A N -1.270 121.546 122.820 -0.007 0.000 1.909 648 A HA 0.379 4.698 4.320 -0.001 0.000 0.209 648 A C 0.651 178.227 177.584 -0.013 0.000 1.247 648 A CA 0.923 52.957 52.037 -0.004 0.000 0.660 648 A CB 0.139 19.145 19.000 0.010 0.000 0.910 648 A HN 0.078 nan 8.150 nan 0.000 0.465 649 V N -4.216 115.687 119.914 -0.017 0.000 3.007 649 V HA 0.602 4.721 4.120 -0.001 0.000 0.311 649 V C 0.713 176.780 176.094 -0.045 0.000 1.120 649 V CA 0.277 62.562 62.300 -0.025 0.000 0.980 649 V CB 1.006 32.822 31.823 -0.012 0.000 1.033 649 V HN 0.214 nan 8.190 nan 0.000 0.429 650 T N 0.622 115.143 114.554 -0.055 0.000 2.962 650 T HA -0.111 4.238 4.350 -0.001 0.000 0.270 650 T C 1.176 175.837 174.700 -0.065 0.000 1.088 650 T CA 2.261 64.316 62.100 -0.076 0.000 1.127 650 T CB -0.553 68.275 68.868 -0.067 0.000 0.883 650 T HN 0.978 nan 8.240 nan 0.000 0.493 651 D N 1.666 122.039 120.400 -0.044 0.000 2.268 651 D HA -0.222 4.417 4.640 -0.001 0.000 0.189 651 D C 2.275 178.566 176.300 -0.015 0.000 1.010 651 D CA 1.834 55.809 54.000 -0.041 0.000 0.862 651 D CB -0.873 39.910 40.800 -0.029 0.000 0.943 651 D HN 0.556 nan 8.370 nan 0.000 0.451 652 A N 0.535 123.375 122.820 0.033 0.000 1.940 652 A HA -0.077 4.242 4.320 -0.001 0.000 0.219 652 A C 2.293 179.994 177.584 0.194 0.000 1.176 652 A CA 2.668 54.788 52.037 0.139 0.000 0.631 652 A CB -0.896 18.247 19.000 0.239 0.000 0.814 652 A HN 0.291 nan 8.150 nan 0.000 0.446 653 A N -0.474 122.367 122.820 0.035 0.000 2.015 653 A HA 0.007 4.326 4.320 -0.001 0.000 0.219 653 A C 2.048 179.663 177.584 0.051 0.000 1.163 653 A CA 1.400 53.443 52.037 0.010 0.000 0.646 653 A CB -0.533 18.351 19.000 -0.193 0.000 0.806 653 A HN 0.520 nan 8.150 nan 0.000 0.448 654 I N -0.733 119.847 120.570 0.017 0.000 2.233 654 I HA -0.158 4.011 4.170 -0.001 0.000 0.243 654 I C 2.283 178.449 176.117 0.081 0.000 1.093 654 I CA 0.893 62.201 61.300 0.012 0.000 1.380 654 I CB -0.331 37.639 38.000 -0.049 0.000 1.067 654 I HN 0.121 nan 8.210 nan 0.000 0.413 655 V N 1.210 121.171 119.914 0.079 0.000 2.343 655 V HA -0.221 3.898 4.120 -0.001 0.000 0.247 655 V C 2.626 178.903 176.094 0.305 0.000 1.051 655 V CA 2.108 64.545 62.300 0.230 0.000 1.036 655 V CB -1.612 30.299 31.823 0.148 0.000 0.654 655 V HN 0.596 nan 8.190 nan 0.000 0.451 656 G N -0.009 108.913 108.800 0.202 0.000 2.499 656 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.221 656 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.221 656 G C 1.712 176.646 174.900 0.057 0.000 1.109 656 G CA 0.821 46.012 45.100 0.151 0.000 0.749 656 G HN 0.485 nan 8.290 nan 0.000 0.568 657 R N -0.885 119.591 120.500 -0.040 0.000 2.148 657 R HA -0.003 4.336 4.340 -0.001 0.000 0.227 657 R C 1.899 177.999 176.300 -0.334 0.000 1.103 657 R CA 1.290 57.246 56.100 -0.240 0.000 0.983 657 R CB -0.199 29.854 30.300 -0.412 0.000 0.874 657 R HN 0.558 nan 8.270 nan 0.000 0.451 658 H N -1.529 117.618 119.070 0.128 0.000 2.592 658 H HA 0.178 4.734 4.556 -0.001 0.000 0.265 658 H C 0.143 175.503 175.328 0.054 0.000 0.955 658 H CA -0.262 55.846 56.048 0.099 0.000 1.175 658 H CB 0.588 30.436 29.762 0.143 0.000 1.433 658 H HN -0.101 nan 8.280 nan 0.000 0.537 659 V N 0.606 120.594 119.914 0.124 0.000 2.743 659 V HA 0.363 4.482 4.120 -0.001 0.000 0.301 659 V C 1.277 177.374 176.094 0.004 0.000 1.057 659 V CA 0.181 62.517 62.300 0.059 0.000 1.006 659 V CB 1.592 33.448 31.823 0.055 0.000 1.024 659 V HN 0.499 nan 8.190 nan 0.000 0.473 660 G N 2.999 111.787 108.800 -0.020 0.000 2.719 660 G HA2 0.175 4.134 3.960 -0.001 0.000 0.211 660 G HA3 0.175 4.134 3.960 -0.001 0.000 0.211 660 G C 0.382 175.239 174.900 -0.072 0.000 1.140 660 G CA 0.561 45.634 45.100 -0.044 0.000 0.790 660 G HN 0.663 nan 8.290 nan 0.000 0.529 661 T N 0.485 114.988 114.554 -0.084 0.000 2.921 661 T HA 0.553 4.902 4.350 -0.001 0.000 0.297 661 T C -1.049 173.569 174.700 -0.137 0.000 1.013 661 T CA -0.345 61.682 62.100 -0.122 0.000 0.990 661 T CB 2.206 70.994 68.868 -0.134 0.000 1.023 661 T HN -0.059 nan 8.240 nan 0.000 0.447 662 T N 3.354 117.798 114.554 -0.184 0.000 2.824 662 T HA 0.708 5.057 4.350 -0.001 0.000 0.282 662 T C -1.050 173.502 174.700 -0.247 0.000 0.993 662 T CA -0.642 61.320 62.100 -0.230 0.000 0.967 662 T CB 1.272 69.934 68.868 -0.344 0.000 0.960 662 T HN 0.214 nan 8.240 nan 0.000 0.441 663 L N 2.551 123.650 121.223 -0.206 0.000 2.381 663 L HA 0.667 5.006 4.340 -0.001 0.000 0.268 663 L C -0.630 176.172 176.870 -0.114 0.000 0.997 663 L CA -0.670 54.068 54.840 -0.171 0.000 0.818 663 L CB 2.131 44.101 42.059 -0.149 0.000 1.310 663 L HN 0.674 nan 8.230 nan 0.000 0.416 664 M N 2.915 122.474 119.600 -0.069 0.000 2.311 664 M HA 0.599 5.078 4.480 -0.001 0.000 0.325 664 M C -1.332 174.988 176.300 0.034 0.000 1.061 664 M CA -0.693 54.601 55.300 -0.009 0.000 0.957 664 M CB 1.626 34.230 32.600 0.006 0.000 1.646 664 M HN 0.282 nan 8.290 nan 0.000 0.434 665 V N 3.809 123.755 119.914 0.054 0.000 2.567 665 V HA 0.825 4.944 4.120 -0.001 0.000 0.289 665 V C -0.093 176.042 176.094 0.069 0.000 1.049 665 V CA -0.531 61.810 62.300 0.069 0.000 0.969 665 V CB 1.265 33.138 31.823 0.082 0.000 0.995 665 V HN 0.910 nan 8.190 nan 0.000 0.471 666 A N 4.559 127.418 122.820 0.067 0.000 2.427 666 A HA 0.696 5.015 4.320 -0.001 0.000 0.298 666 A C -0.419 177.201 177.584 0.060 0.000 1.036 666 A CA -0.807 51.264 52.037 0.057 0.000 0.701 666 A CB 1.181 20.211 19.000 0.050 0.000 1.250 666 A HN 0.802 nan 8.150 nan 0.000 0.412 667 R N 2.096 122.628 120.500 0.053 0.000 2.438 667 R HA 0.264 4.604 4.340 -0.001 0.000 0.287 667 R C 0.763 177.104 176.300 0.068 0.000 1.077 667 R CA -0.299 55.839 56.100 0.063 0.000 1.034 667 R CB 0.200 30.531 30.300 0.051 0.000 0.993 667 R HN 0.859 nan 8.270 nan 0.000 0.459 668 Y N 4.005 124.274 120.300 -0.051 0.000 1.791 668 Y HA -0.345 4.205 4.550 -0.001 0.000 0.180 668 Y C 1.359 177.210 175.900 -0.082 0.000 0.921 668 Y CA 2.544 60.575 58.100 -0.116 0.000 0.869 668 Y CB -0.501 37.807 38.460 -0.253 0.000 0.820 668 Y HN 0.696 nan 8.280 nan 0.000 0.600 669 A N -0.836 121.688 122.820 -0.493 0.000 2.412 669 A HA 0.379 4.699 4.320 -0.001 0.000 0.253 669 A C 1.314 178.811 177.584 -0.145 0.000 1.334 669 A CA 0.612 52.377 52.037 -0.453 0.000 0.929 669 A CB -0.772 18.032 19.000 -0.328 0.000 0.983 669 A HN 0.353 nan 8.150 nan 0.000 0.508 670 V N -0.570 119.295 119.914 -0.081 0.000 2.870 670 V HA 0.024 4.143 4.120 -0.001 0.000 0.232 670 V C 0.735 176.809 176.094 -0.034 0.000 1.161 670 V CA 0.424 62.705 62.300 -0.031 0.000 1.204 670 V CB -0.662 31.165 31.823 0.007 0.000 1.003 670 V HN 0.540 nan 8.190 nan 0.000 0.499 671 N N 1.343 120.029 118.700 -0.024 0.000 2.492 671 N HA 0.294 5.034 4.740 -0.001 0.000 0.260 671 N C 0.034 175.523 175.510 -0.036 0.000 1.215 671 N CA 0.283 53.322 53.050 -0.017 0.000 0.923 671 N CB 0.733 39.222 38.487 0.004 0.000 1.092 671 N HN 0.585 nan 8.380 nan 0.000 0.448 672 T N -0.689 113.846 114.554 -0.031 0.000 2.918 672 T HA 0.189 4.538 4.350 -0.001 0.000 0.283 672 T C 1.044 175.715 174.700 -0.047 0.000 1.001 672 T CA -0.859 61.214 62.100 -0.044 0.000 1.041 672 T CB 0.999 69.845 68.868 -0.038 0.000 1.028 672 T HN 0.340 nan 8.240 nan 0.000 0.511 673 L N 1.078 122.256 121.223 -0.074 0.000 2.083 673 L HA 0.101 4.440 4.340 -0.001 0.000 0.209 673 L C 2.594 179.421 176.870 -0.072 0.000 1.083 673 L CA 1.814 56.593 54.840 -0.102 0.000 0.752 673 L CB -0.853 41.084 42.059 -0.205 0.000 0.899 673 L HN 0.866 nan 8.230 nan 0.000 0.433 674 K N -0.488 119.878 120.400 -0.055 0.000 2.026 674 K HA -0.218 4.102 4.320 -0.001 0.000 0.208 674 K C 2.042 178.634 176.600 -0.013 0.000 1.048 674 K CA 1.869 58.138 56.287 -0.029 0.000 0.929 674 K CB -0.102 32.384 32.500 -0.023 0.000 0.713 674 K HN 0.481 nan 8.250 nan 0.000 0.439 675 E N -0.096 120.097 120.200 -0.012 0.000 2.038 675 E HA -0.204 4.146 4.350 -0.001 0.000 0.195 675 E C 1.965 178.574 176.600 0.015 0.000 1.000 675 E CA 1.606 58.006 56.400 0.001 0.000 0.803 675 E CB 0.013 29.713 29.700 0.001 0.000 0.750 675 E HN 0.083 nan 8.360 nan 0.000 0.448 676 V N 1.429 121.350 119.914 0.013 0.000 2.295 676 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 676 V C 2.085 178.205 176.094 0.043 0.000 1.049 676 V CA 1.945 64.264 62.300 0.032 0.000 1.024 676 V CB -0.479 31.357 31.823 0.021 0.000 0.648 676 V HN 0.267 nan 8.190 nan 0.000 0.447 677 E N -0.248 119.966 120.200 0.024 0.000 2.077 677 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 677 E C 2.318 178.941 176.600 0.039 0.000 0.989 677 E CA 1.787 58.208 56.400 0.035 0.000 0.800 677 E CB -0.335 29.378 29.700 0.023 0.000 0.746 677 E HN 0.562 nan 8.360 nan 0.000 0.452 678 T N 0.883 115.451 114.554 0.024 0.000 2.684 678 T HA -0.153 4.196 4.350 -0.001 0.000 0.267 678 T C 2.157 176.868 174.700 0.019 0.000 1.036 678 T CA 1.523 63.632 62.100 0.015 0.000 1.148 678 T CB -0.194 68.676 68.868 0.003 0.000 0.863 678 T HN 0.074 nan 8.240 nan 0.000 0.436 679 S N 1.450 117.175 115.700 0.042 0.000 2.351 679 S HA -0.065 4.404 4.470 -0.001 0.000 0.220 679 S C 1.972 176.665 174.600 0.155 0.000 1.035 679 S CA 0.839 59.085 58.200 0.075 0.000 1.031 679 S CB -0.591 62.683 63.200 0.124 0.000 0.928 679 S HN 0.162 nan 8.310 nan 0.000 0.433 680 L N 1.933 123.263 121.223 0.179 0.000 2.081 680 L HA -0.090 4.250 4.340 -0.001 0.000 0.212 680 L C 2.473 179.444 176.870 0.168 0.000 1.080 680 L CA 1.417 56.380 54.840 0.207 0.000 0.754 680 L CB -1.688 40.444 42.059 0.122 0.000 0.893 680 L HN 0.228 nan 8.230 nan 0.000 0.433 681 S N -0.854 114.900 115.700 0.090 0.000 2.343 681 S HA -0.162 4.308 4.470 -0.001 0.000 0.219 681 S C 1.983 176.598 174.600 0.025 0.000 1.033 681 S CA 0.948 59.180 58.200 0.053 0.000 1.014 681 S CB -0.203 63.014 63.200 0.028 0.000 0.915 681 S HN 0.379 nan 8.310 nan 0.000 0.435 682 R N -0.057 120.420 120.500 -0.039 0.000 2.133 682 R HA -0.153 4.186 4.340 -0.001 0.000 0.247 682 R C 2.006 178.199 176.300 -0.178 0.000 1.151 682 R CA 1.720 57.734 56.100 -0.142 0.000 0.971 682 R CB -0.552 29.604 30.300 -0.240 0.000 0.866 682 R HN 0.398 nan 8.270 nan 0.000 0.447 683 F N 0.914 120.865 119.950 0.001 0.000 2.113 683 F HA -0.188 4.339 4.527 -0.001 0.000 0.297 683 F C 2.862 178.661 175.800 -0.003 0.000 1.103 683 F CA 1.466 59.466 58.000 -0.001 0.000 1.248 683 F CB -0.242 38.758 39.000 0.000 0.000 0.999 683 F HN 0.146 nan 8.300 nan 0.000 0.475 684 E N 0.676 120.988 120.200 0.186 0.000 2.110 684 E HA -0.313 4.036 4.350 -0.001 0.000 0.193 684 E C 2.009 178.645 176.600 0.061 0.000 0.988 684 E CA 1.415 57.877 56.400 0.103 0.000 0.804 684 E CB -0.702 29.045 29.700 0.078 0.000 0.745 684 E HN 0.534 nan 8.360 nan 0.000 0.458 685 Q N 0.288 120.110 119.800 0.037 0.000 2.234 685 Q HA -0.128 4.211 4.340 -0.001 0.000 0.206 685 Q C 0.509 176.513 176.000 0.006 0.000 0.980 685 Q CA 1.615 57.423 55.803 0.009 0.000 0.869 685 Q CB 0.107 28.835 28.738 -0.017 0.000 0.912 685 Q HN 0.270 nan 8.270 nan 0.000 0.436 686 N N -1.385 117.326 118.700 0.018 0.000 2.234 686 N HA 0.182 4.922 4.740 -0.001 0.000 0.227 686 N C -0.137 175.401 175.510 0.047 0.000 1.151 686 N CA 0.669 53.730 53.050 0.020 0.000 0.865 686 N CB 1.304 39.791 38.487 0.001 0.000 1.066 686 N HN 0.259 nan 8.380 nan 0.000 0.515 687 G N 0.860 109.691 108.800 0.052 0.000 2.283 687 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.280 687 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.280 687 G C -0.209 174.726 174.900 0.058 0.000 1.029 687 G CA 0.073 45.200 45.100 0.046 0.000 0.840 687 G HN 0.354 nan 8.290 nan 0.000 0.505 688 I N 1.556 122.196 120.570 0.117 0.000 2.297 688 I HA 0.334 4.503 4.170 -0.001 0.000 0.291 688 I C -1.986 174.152 176.117 0.036 0.000 1.033 688 I CA -2.398 58.966 61.300 0.106 0.000 1.253 688 I CB 1.596 39.748 38.000 0.253 0.000 1.396 688 I HN -0.131 nan 8.210 nan 0.000 0.476 689 P HA 0.171 nan 4.420 nan 0.000 0.281 689 P C -0.718 176.505 177.300 -0.128 0.000 1.252 689 P CA -0.271 62.800 63.100 -0.049 0.000 0.778 689 P CB 0.929 32.604 31.700 -0.042 0.000 0.895 690 V N 4.891 124.727 119.914 -0.131 0.000 2.328 690 V HA 0.148 4.268 4.120 -0.001 0.000 0.278 690 V C 1.605 177.625 176.094 -0.124 0.000 1.021 690 V CA -0.268 61.916 62.300 -0.193 0.000 0.838 690 V CB 1.174 32.868 31.823 -0.215 0.000 0.999 690 V HN 0.441 nan 8.190 nan 0.000 0.447 691 K N 3.828 124.123 120.400 -0.175 0.000 2.103 691 K HA 0.079 4.398 4.320 -0.001 0.000 0.207 691 K C 0.815 177.349 176.600 -0.110 0.000 1.048 691 K CA 1.580 57.755 56.287 -0.186 0.000 0.930 691 K CB -0.172 32.112 32.500 -0.359 0.000 0.716 691 K HN 0.952 nan 8.250 nan 0.000 0.444 692 G N -2.477 106.246 108.800 -0.128 0.000 2.428 692 G HA2 0.404 4.363 3.960 -0.001 0.000 0.304 692 G HA3 0.404 4.363 3.960 -0.001 0.000 0.304 692 G C -1.807 173.120 174.900 0.046 0.000 1.303 692 G CA -0.538 44.610 45.100 0.079 0.000 0.825 692 G HN -0.101 nan 8.290 nan 0.000 0.484 693 V N 0.233 120.222 119.914 0.125 0.000 2.628 693 V HA 0.623 4.743 4.120 -0.001 0.000 0.306 693 V C -0.456 175.708 176.094 0.117 0.000 1.045 693 V CA -0.593 61.761 62.300 0.091 0.000 0.905 693 V CB 1.716 33.587 31.823 0.080 0.000 0.997 693 V HN 0.597 nan 8.190 nan 0.000 0.436 694 I N 4.385 125.009 120.570 0.090 0.000 2.362 694 I HA 0.387 4.556 4.170 -0.001 0.000 0.289 694 I C -0.427 175.739 176.117 0.082 0.000 0.994 694 I CA -0.259 61.099 61.300 0.096 0.000 1.158 694 I CB 1.572 39.625 38.000 0.089 0.000 1.315 694 I HN 0.384 nan 8.210 nan 0.000 0.451 695 L N 6.747 128.014 121.223 0.073 0.000 2.282 695 L HA 0.294 4.633 4.340 -0.001 0.000 0.287 695 L C -0.002 176.889 176.870 0.035 0.000 1.075 695 L CA -0.134 54.741 54.840 0.059 0.000 0.839 695 L CB 0.182 42.273 42.059 0.053 0.000 1.219 695 L HN 0.588 nan 8.230 nan 0.000 0.434 696 N N 0.834 119.566 118.700 0.053 0.000 2.476 696 N HA 0.216 4.956 4.740 -0.001 0.000 0.275 696 N C 0.267 175.782 175.510 0.009 0.000 1.190 696 N CA -0.012 53.063 53.050 0.042 0.000 0.977 696 N CB 1.265 39.798 38.487 0.075 0.000 1.200 696 N HN 0.404 nan 8.380 nan 0.000 0.515 697 S N -0.362 115.318 115.700 -0.033 0.000 3.631 697 S HA -0.168 4.301 4.470 -0.001 0.000 0.366 697 S C 0.045 174.614 174.600 -0.051 0.000 0.993 697 S CA 0.180 58.367 58.200 -0.022 0.000 1.167 697 S CB -1.803 61.415 63.200 0.030 0.000 0.909 697 S HN 0.436 nan 8.310 nan 0.000 0.478 698 I N 2.002 122.358 120.570 -0.356 0.000 2.575 698 I HA 0.418 4.588 4.170 -0.001 0.000 0.285 698 I C 0.468 176.117 176.117 -0.780 0.000 1.085 698 I CA -0.064 60.636 61.300 -1.001 0.000 1.403 698 I CB 0.524 37.721 38.000 -1.338 0.000 1.409 698 I HN 0.362 nan 8.210 nan 0.000 0.557 699 F N 3.031 122.540 119.950 -0.734 0.000 2.576 699 F HA 0.654 5.180 4.527 -0.001 0.000 0.313 699 F C -0.246 175.412 175.800 -0.235 0.000 1.078 699 F CA -1.380 56.418 58.000 -0.337 0.000 0.921 699 F CB 0.818 39.747 39.000 -0.117 0.000 1.232 699 F HN 0.225 nan 8.300 nan 0.000 0.459 700 R N 1.875 122.489 120.500 0.191 0.000 2.442 700 R HA 0.315 4.655 4.340 -0.001 0.000 0.291 700 R C 0.156 176.563 176.300 0.179 0.000 1.069 700 R CA -0.346 55.877 56.100 0.206 0.000 1.022 700 R CB 0.638 31.054 30.300 0.193 0.000 0.976 700 R HN 0.676 nan 8.270 nan 0.000 0.443 701 R N 1.819 122.365 120.500 0.077 0.000 2.700 701 R HA 0.324 4.663 4.340 -0.001 0.000 0.377 701 R C -0.575 175.715 176.300 -0.016 0.000 1.130 701 R CA -0.050 56.019 56.100 -0.052 0.000 1.055 701 R CB 1.128 31.152 30.300 -0.460 0.000 1.387 701 R HN 0.678 nan 8.270 nan 0.000 0.580 702 A N 0.013 122.867 122.820 0.057 0.000 2.552 702 A HA 0.666 4.985 4.320 -0.001 0.000 0.308 702 A C -1.275 176.318 177.584 0.014 0.000 1.114 702 A CA -0.505 51.568 52.037 0.060 0.000 0.610 702 A CB 1.084 20.159 19.000 0.125 0.000 1.402 702 A HN 0.132 nan 8.150 nan 0.000 0.563 703 S N -1.385 114.292 115.700 -0.038 0.000 2.565 703 S HA 0.849 5.319 4.470 -0.001 0.000 0.269 703 S C -0.243 174.230 174.600 -0.212 0.000 1.153 703 S CA 0.330 58.479 58.200 -0.086 0.000 0.835 703 S CB 0.768 63.939 63.200 -0.050 0.000 1.122 703 S HN 2.675 nan 8.310 nan 0.000 0.462 704 A N 1.082 123.768 122.820 -0.222 0.000 1.563 704 A HA 0.124 4.443 4.320 -0.001 0.000 0.268 704 A C 0.520 177.651 177.584 -0.754 0.000 1.078 704 A CA 1.006 52.849 52.037 -0.325 0.000 0.560 704 A CB -2.440 16.388 19.000 -0.286 0.000 1.588 704 A HN 2.565 nan 8.150 nan 0.000 0.222 705 Y N -2.376 117.976 120.300 0.087 0.000 4.543 705 Y HA -0.321 4.228 4.550 -0.001 0.000 0.303 705 Y C 0.287 176.234 175.900 0.078 0.000 1.054 705 Y CA 1.637 59.813 58.100 0.125 0.000 1.902 705 Y CB -2.303 36.221 38.460 0.108 0.000 1.052 705 Y HN 2.170 nan 8.280 nan 0.000 0.448 706 Q N 1.021 120.841 119.800 0.033 0.000 2.444 706 Q HA -0.131 4.208 4.340 -0.001 0.000 0.343 706 Q C -1.198 174.939 176.000 0.229 0.000 1.458 706 Q CA 1.480 57.301 55.803 0.030 0.000 0.903 706 Q CB -1.000 27.656 28.738 -0.135 0.000 1.127 706 Q HN 0.630 nan 8.270 nan 0.000 0.344 707 D N -0.229 120.362 120.400 0.318 0.000 2.375 707 D HA 0.564 5.204 4.640 -0.001 0.000 0.247 707 D C -0.699 175.808 176.300 0.346 0.000 1.061 707 D CA -0.521 53.717 54.000 0.397 0.000 0.834 707 D CB 0.912 42.081 40.800 0.614 0.000 1.247 707 D HN 0.392 nan 8.370 nan 0.000 0.489 708 Y N 0.925 121.275 120.300 0.085 0.000 3.279 708 Y HA 0.256 4.806 4.550 -0.001 0.000 0.315 708 Y C 0.776 176.688 175.900 0.020 0.000 0.995 708 Y CA 0.496 58.638 58.100 0.070 0.000 1.288 708 Y CB 0.196 38.709 38.460 0.089 0.000 1.340 708 Y HN 0.629 nan 8.280 nan 0.000 0.584 709 G N 0.533 109.335 108.800 0.005 0.000 2.697 709 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.200 709 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.200 709 G C -0.439 174.222 174.900 -0.399 0.000 1.106 709 G CA -0.056 44.985 45.100 -0.100 0.000 0.748 709 G HN 0.404 nan 8.290 nan 0.000 0.503 710 Y N 1.893 121.881 120.300 -0.520 0.000 2.420 710 Y HA 0.744 5.293 4.550 -0.001 0.000 0.334 710 Y C -0.918 174.577 175.900 -0.676 0.000 1.094 710 Y CA -1.910 55.825 58.100 -0.609 0.000 1.126 710 Y CB 1.211 39.449 38.460 -0.370 0.000 1.217 710 Y HN 0.420 nan 8.280 nan 0.000 0.462 711 Y N 2.325 122.241 120.300 -0.641 0.000 2.433 711 Y HA 0.575 5.125 4.550 -0.001 0.000 0.337 711 Y C -0.863 174.520 175.900 -0.862 0.000 1.026 711 Y CA -1.191 56.506 58.100 -0.671 0.000 1.037 711 Y CB 1.727 40.059 38.460 -0.213 0.000 1.245 711 Y HN 0.627 nan 8.280 nan 0.000 0.443 712 E N 1.944 121.664 120.200 -0.801 0.000 2.256 712 E HA 0.426 4.775 4.350 -0.001 0.000 0.268 712 E C -1.963 174.323 176.600 -0.523 0.000 0.877 712 E CA -1.052 55.039 56.400 -0.515 0.000 0.757 712 E CB 1.725 31.256 29.700 -0.282 0.000 1.183 712 E HN 0.635 nan 8.360 nan 0.000 0.418 713 Y N 2.159 122.459 120.300 0.001 0.000 2.353 713 Y HA 0.120 4.669 4.550 -0.001 0.000 0.340 713 Y C 0.586 176.541 175.900 0.093 0.000 0.972 713 Y CA -0.788 57.343 58.100 0.051 0.000 1.157 713 Y CB 1.091 39.581 38.460 0.051 0.000 1.157 713 Y HN 0.405 nan 8.280 nan 0.000 0.495 714 E N 3.290 123.609 120.200 0.198 0.000 2.515 714 E HA -0.089 4.260 4.350 -0.001 0.000 0.315 714 E C -0.641 176.065 176.600 0.176 0.000 1.523 714 E CA -0.238 56.253 56.400 0.152 0.000 1.704 714 E CB -0.413 29.342 29.700 0.091 0.000 1.395 714 E HN 0.708 nan 8.360 nan 0.000 0.490 715 Y N 3.225 123.571 120.300 0.075 0.000 3.238 715 Y HA -0.100 4.449 4.550 -0.001 0.000 0.368 715 Y C 0.621 176.539 175.900 0.030 0.000 1.038 715 Y CA 0.037 58.167 58.100 0.049 0.000 2.088 715 Y CB -0.502 37.983 38.460 0.042 0.000 2.293 715 Y HN 0.179 nan 8.280 nan 0.000 0.402 716 K N 0.349 120.748 120.400 -0.002 0.000 2.339 716 K HA 0.290 4.610 4.320 -0.001 0.000 0.286 716 K C 0.249 176.803 176.600 -0.077 0.000 1.050 716 K CA -0.415 55.864 56.287 -0.014 0.000 0.956 716 K CB 0.761 33.265 32.500 0.006 0.000 0.990 716 K HN 0.154 nan 8.250 nan 0.000 0.475 717 S N 3.065 118.744 115.700 -0.035 0.000 2.559 717 S HA -0.035 4.434 4.470 -0.001 0.000 0.282 717 S C -0.061 174.509 174.600 -0.049 0.000 1.336 717 S CA -0.333 57.843 58.200 -0.040 0.000 1.037 717 S CB 0.253 63.451 63.200 -0.003 0.000 0.853 717 S HN 0.645 nan 8.310 nan 0.000 0.523 718 D N 0.000 120.370 120.400 -0.051 0.000 6.856 718 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 718 D CA 0.000 53.975 54.000 -0.042 0.000 0.868 718 D CB 0.000 40.771 40.800 -0.049 0.000 0.688 718 D HN 0.000 nan 8.370 nan 0.000 0.683