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 1eaa_1_A DATA FIRST_RESID 395 DATA SEQUENCE IPPIPPVDFA KYGEIEEVPM TRLMQIGATN LHRSWLNVPH VTQFESADIT DATA SEQUENCE ELEAFRVAQK AVAKKAGVKL TVLPLLLKAC AYLLKELPDF NSSLAPSGQA DATA SEQUENCE LIRKKYVHIG FAVDTPDGLL VPVIRNVDQK SLLQLAAEAA ELAEKARSKK DATA SEQUENCE LGADAMQGAC FTISSLGHIG GTAFTPIVNA PEVAILGVSK ASMQPVWDGK DATA SEQUENCE AFQPRLMLPL SLSYDHRVIN GAAAARFTKR LGDLLADIRA ILL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 395 I HA 0.000 nan 4.170 nan 0.000 0.288 395 I C 0.000 176.152 176.117 0.059 0.000 1.063 395 I CA 0.000 61.333 61.300 0.055 0.000 1.566 395 I CB 0.000 38.048 38.000 0.080 0.000 1.214 396 P HA 0.495 nan 4.420 nan 0.000 0.271 396 P C -2.555 174.778 177.300 0.054 0.000 1.216 396 P CA -0.548 62.579 63.100 0.046 0.000 0.776 396 P CB 0.059 31.784 31.700 0.040 0.000 0.881 397 P HA 0.305 nan 4.420 nan 0.000 0.283 397 P C -0.612 176.709 177.300 0.036 0.000 1.271 397 P CA -0.529 62.598 63.100 0.045 0.000 0.841 397 P CB 0.977 32.700 31.700 0.038 0.000 1.122 398 I N 1.792 122.383 120.570 0.034 0.000 2.452 398 I HA 0.140 4.311 4.170 0.001 0.000 0.287 398 I C -1.774 174.356 176.117 0.022 0.000 1.079 398 I CA -2.070 59.248 61.300 0.030 0.000 1.387 398 I CB -0.887 37.133 38.000 0.033 0.000 1.404 398 I HN 0.226 nan 8.210 nan 0.000 0.522 399 P HA 0.011 nan 4.420 nan 0.000 0.259 399 P C -2.187 175.103 177.300 -0.016 0.000 1.163 399 P CA -0.400 62.699 63.100 -0.001 0.000 0.760 399 P CB -0.270 31.429 31.700 -0.002 0.000 0.762 400 P HA 0.065 nan 4.420 nan 0.000 0.271 400 P C -0.843 176.358 177.300 -0.166 0.000 1.216 400 P CA 0.178 63.227 63.100 -0.084 0.000 0.771 400 P CB 0.731 32.393 31.700 -0.064 0.000 0.864 401 V N 2.751 122.449 119.914 -0.359 0.000 2.667 401 V HA 0.206 4.327 4.120 0.001 0.000 0.308 401 V C 0.316 176.036 176.094 -0.624 0.000 1.048 401 V CA -0.489 61.533 62.300 -0.464 0.000 0.928 401 V CB 1.851 33.340 31.823 -0.557 0.000 1.004 401 V HN 0.536 nan 8.190 nan 0.000 0.444 402 D N 2.274 122.462 120.400 -0.353 0.000 2.393 402 D HA 0.239 4.880 4.640 0.001 0.000 0.232 402 D C 0.389 176.555 176.300 -0.223 0.000 1.192 402 D CA -0.160 53.677 54.000 -0.271 0.000 0.882 402 D CB 0.731 41.433 40.800 -0.164 0.000 1.038 402 D HN 0.352 nan 8.370 nan 0.000 0.499 403 F N 2.125 122.113 119.950 0.064 0.000 2.558 403 F HA 0.085 4.612 4.527 0.001 0.000 0.298 403 F C 2.378 178.229 175.800 0.084 0.000 1.119 403 F CA 0.284 58.364 58.000 0.134 0.000 1.451 403 F CB -0.280 38.780 39.000 0.101 0.000 1.091 403 F HN 0.505 nan 8.300 nan 0.000 0.563 404 A N -0.320 122.578 122.820 0.129 0.000 2.238 404 A HA -0.027 4.294 4.320 0.001 0.000 0.208 404 A C 2.056 179.603 177.584 -0.063 0.000 1.177 404 A CA 0.379 52.450 52.037 0.057 0.000 0.804 404 A CB -0.577 18.441 19.000 0.030 0.000 0.823 404 A HN 0.279 nan 8.150 nan 0.000 0.482 405 K N -1.199 119.060 120.400 -0.235 0.000 2.283 405 K HA -0.098 4.222 4.320 0.001 0.000 0.202 405 K C 0.584 176.884 176.600 -0.500 0.000 1.048 405 K CA 1.273 57.294 56.287 -0.444 0.000 0.948 405 K CB -0.177 31.880 32.500 -0.739 0.000 0.742 405 K HN 0.690 nan 8.250 nan 0.000 0.458 406 Y N -0.398 119.934 120.300 0.054 0.000 2.458 406 Y HA 0.256 4.807 4.550 0.001 0.000 0.254 406 Y C 1.094 177.018 175.900 0.041 0.000 1.120 406 Y CA -0.075 58.054 58.100 0.050 0.000 1.282 406 Y CB 1.215 39.718 38.460 0.071 0.000 1.109 406 Y HN 0.054 nan 8.280 nan 0.000 0.526 407 G N -0.857 108.019 108.800 0.127 0.000 2.317 407 G HA2 0.054 4.015 3.960 0.001 0.000 0.293 407 G HA3 0.054 4.015 3.960 0.001 0.000 0.293 407 G C -1.651 173.288 174.900 0.065 0.000 1.287 407 G CA -1.057 44.094 45.100 0.085 0.000 0.850 407 G HN -0.233 nan 8.290 nan 0.000 0.515 408 E N 0.260 120.488 120.200 0.046 0.000 2.344 408 E HA 0.410 4.761 4.350 0.001 0.000 0.270 408 E C 0.159 176.784 176.600 0.041 0.000 1.021 408 E CA 0.033 56.455 56.400 0.035 0.000 0.887 408 E CB 0.800 30.513 29.700 0.022 0.000 0.997 408 E HN 0.576 nan 8.360 nan 0.000 0.429 409 I N -0.315 120.282 120.570 0.045 0.000 3.170 409 I HA 0.624 4.795 4.170 0.001 0.000 0.312 409 I C -0.425 175.709 176.117 0.028 0.000 1.085 409 I CA -0.896 60.430 61.300 0.043 0.000 0.999 409 I CB 2.251 40.300 38.000 0.082 0.000 1.233 409 I HN 0.309 nan 8.210 nan 0.000 0.467 410 E N 1.645 121.856 120.200 0.019 0.000 2.321 410 E HA 0.324 4.675 4.350 0.001 0.000 0.281 410 E C -1.708 174.899 176.600 0.011 0.000 0.910 410 E CA -0.565 55.842 56.400 0.012 0.000 0.770 410 E CB 2.165 31.867 29.700 0.003 0.000 1.225 410 E HN 0.740 nan 8.360 nan 0.000 0.417 411 E N 2.716 122.925 120.200 0.015 0.000 2.115 411 E HA 0.284 4.635 4.350 0.001 0.000 0.282 411 E C -0.259 176.344 176.600 0.005 0.000 0.987 411 E CA -0.635 55.773 56.400 0.014 0.000 0.797 411 E CB 1.645 31.358 29.700 0.022 0.000 1.086 411 E HN 0.364 nan 8.360 nan 0.000 0.397 412 V N 1.209 121.122 119.914 -0.002 0.000 2.732 412 V HA 0.744 4.864 4.120 0.001 0.000 0.310 412 V C -2.277 173.815 176.094 -0.003 0.000 1.053 412 V CA -1.804 60.493 62.300 -0.004 0.000 0.957 412 V CB 0.901 32.718 31.823 -0.011 0.000 1.018 412 V HN 0.492 nan 8.190 nan 0.000 0.452 413 P HA 0.673 nan 4.420 nan 0.000 0.287 413 P C -0.989 176.309 177.300 -0.003 0.000 1.290 413 P CA -0.972 62.129 63.100 0.000 0.000 0.889 413 P CB 1.170 32.872 31.700 0.003 0.000 1.190 414 M N 0.994 120.593 119.600 -0.001 0.000 2.233 414 M HA 0.256 4.736 4.480 0.001 0.000 0.355 414 M C 0.344 176.644 176.300 -0.001 0.000 1.191 414 M CA -0.280 55.018 55.300 -0.003 0.000 1.101 414 M CB 1.125 33.723 32.600 -0.003 0.000 1.592 414 M HN 0.522 nan 8.290 nan 0.000 0.461 415 T N 0.755 115.308 114.554 -0.002 0.000 2.856 415 T HA 0.270 4.621 4.350 0.001 0.000 0.306 415 T C 1.379 176.080 174.700 0.002 0.000 1.062 415 T CA -0.014 62.086 62.100 -0.000 0.000 1.083 415 T CB 0.878 69.745 68.868 -0.001 0.000 0.984 415 T HN 0.860 nan 8.240 nan 0.000 0.542 416 R N 0.890 121.392 120.500 0.003 0.000 2.127 416 R HA 0.035 4.376 4.340 0.001 0.000 0.238 416 R C 2.460 178.763 176.300 0.006 0.000 1.134 416 R CA 1.845 57.949 56.100 0.006 0.000 0.975 416 R CB -1.721 28.582 30.300 0.006 0.000 0.865 416 R HN 0.831 nan 8.270 nan 0.000 0.447 417 L N -0.567 120.658 121.223 0.003 0.000 2.083 417 L HA -0.158 4.183 4.340 0.001 0.000 0.209 417 L C 2.822 179.694 176.870 0.003 0.000 1.083 417 L CA 1.931 56.772 54.840 0.003 0.000 0.752 417 L CB -0.181 41.878 42.059 0.000 0.000 0.899 417 L HN 0.452 nan 8.230 nan 0.000 0.433 418 M N -1.286 118.315 119.600 0.000 0.000 2.175 418 M HA -0.237 4.244 4.480 0.001 0.000 0.264 418 M C 2.197 178.498 176.300 0.002 0.000 1.063 418 M CA 1.689 56.987 55.300 -0.002 0.000 1.119 418 M CB -0.084 32.512 32.600 -0.007 0.000 1.377 418 M HN 0.283 nan 8.290 nan 0.000 0.415 419 Q N -0.115 119.689 119.800 0.005 0.000 2.123 419 Q HA -0.116 4.225 4.340 0.001 0.000 0.199 419 Q C 1.999 178.010 176.000 0.018 0.000 0.966 419 Q CA 0.925 56.735 55.803 0.011 0.000 0.845 419 Q CB 0.021 28.767 28.738 0.012 0.000 0.907 419 Q HN 0.441 nan 8.270 nan 0.000 0.439 420 I N 0.836 121.416 120.570 0.017 0.000 2.142 420 I HA -0.173 3.998 4.170 0.001 0.000 0.240 420 I C 2.411 178.544 176.117 0.025 0.000 1.078 420 I CA 1.739 63.052 61.300 0.021 0.000 1.343 420 I CB -1.733 36.277 38.000 0.016 0.000 1.046 420 I HN 0.265 nan 8.210 nan 0.000 0.405 421 G N 0.819 109.631 108.800 0.019 0.000 2.529 421 G HA2 -0.299 3.661 3.960 0.001 0.000 0.219 421 G HA3 -0.299 3.661 3.960 0.001 0.000 0.219 421 G C 1.863 176.779 174.900 0.026 0.000 1.177 421 G CA 1.479 46.591 45.100 0.020 0.000 0.773 421 G HN 0.514 nan 8.290 nan 0.000 0.573 422 A N 0.005 122.837 122.820 0.019 0.000 1.883 422 A HA -0.054 4.267 4.320 0.001 0.000 0.217 422 A C 2.557 180.177 177.584 0.059 0.000 1.186 422 A CA 2.649 54.697 52.037 0.019 0.000 0.624 422 A CB -1.027 17.976 19.000 0.005 0.000 0.822 422 A HN 0.335 nan 8.150 nan 0.000 0.444 423 T N 0.487 115.080 114.554 0.065 0.000 2.777 423 T HA -0.112 4.239 4.350 0.001 0.000 0.266 423 T C 1.839 176.599 174.700 0.100 0.000 1.040 423 T CA 1.280 63.435 62.100 0.093 0.000 1.141 423 T CB -0.385 68.522 68.868 0.065 0.000 0.868 423 T HN 0.490 nan 8.240 nan 0.000 0.444 424 N N 1.290 120.036 118.700 0.076 0.000 2.166 424 N HA 0.024 4.765 4.740 0.001 0.000 0.186 424 N C 1.890 177.464 175.510 0.107 0.000 1.019 424 N CA 0.884 53.980 53.050 0.077 0.000 0.856 424 N CB -0.350 38.171 38.487 0.058 0.000 0.993 424 N HN 0.357 nan 8.380 nan 0.000 0.426 425 L N -0.112 121.177 121.223 0.111 0.000 2.093 425 L HA -0.125 4.216 4.340 0.001 0.000 0.208 425 L C 2.395 179.405 176.870 0.233 0.000 1.085 425 L CA 0.993 55.916 54.840 0.139 0.000 0.755 425 L CB -0.529 41.573 42.059 0.071 0.000 0.904 425 L HN 0.338 nan 8.230 nan 0.000 0.435 426 H N -0.089 119.036 119.070 0.090 0.000 2.395 426 H HA -0.119 4.438 4.556 0.001 0.000 0.299 426 H C 2.508 177.942 175.328 0.177 0.000 1.070 426 H CA 0.782 56.911 56.048 0.135 0.000 1.356 426 H CB 0.366 30.174 29.762 0.076 0.000 1.401 426 H HN 0.133 nan 8.280 nan 0.000 0.524 427 R N 0.347 120.921 120.500 0.123 0.000 2.096 427 R HA -0.099 4.242 4.340 0.001 0.000 0.235 427 R C 2.238 178.593 176.300 0.092 0.000 1.127 427 R CA 1.381 57.507 56.100 0.043 0.000 0.968 427 R CB -0.033 30.292 30.300 0.042 0.000 0.861 427 R HN 0.245 nan 8.270 nan 0.000 0.440 428 S N 0.305 116.101 115.700 0.161 0.000 2.355 428 S HA -0.162 4.309 4.470 0.001 0.000 0.222 428 S C 1.360 176.132 174.600 0.286 0.000 1.031 428 S CA 1.129 59.443 58.200 0.190 0.000 0.993 428 S CB -0.500 62.842 63.200 0.235 0.000 0.859 428 S HN 0.538 nan 8.310 nan 0.000 0.453 429 W N 2.121 123.526 121.300 0.175 0.000 2.335 429 W HA -0.136 4.524 4.660 0.001 0.000 0.311 429 W C 1.457 178.055 176.519 0.132 0.000 1.213 429 W CA 1.193 58.654 57.345 0.193 0.000 1.274 429 W CB -0.379 29.178 29.460 0.161 0.000 1.148 429 W HN 0.273 nan 8.180 nan 0.000 0.498 430 L N 0.275 121.550 121.223 0.088 0.000 2.313 430 L HA -0.135 4.205 4.340 0.001 0.000 0.214 430 L C 1.734 178.544 176.870 -0.100 0.000 1.119 430 L CA 1.102 55.899 54.840 -0.072 0.000 0.809 430 L CB -0.764 41.260 42.059 -0.059 0.000 0.933 430 L HN -0.027 nan 8.230 nan 0.000 0.449 431 N N -1.491 117.174 118.700 -0.059 0.000 2.405 431 N HA 0.028 4.768 4.740 0.001 0.000 0.175 431 N C -0.186 175.259 175.510 -0.109 0.000 1.051 431 N CA 0.142 53.150 53.050 -0.071 0.000 0.899 431 N CB 0.803 39.266 38.487 -0.039 0.000 1.000 431 N HN -0.084 nan 8.380 nan 0.000 0.451 432 V N 3.029 122.854 119.914 -0.148 0.000 2.334 432 V HA 0.331 4.452 4.120 0.001 0.000 0.281 432 V C -2.350 173.556 176.094 -0.315 0.000 1.016 432 V CA -1.728 60.413 62.300 -0.266 0.000 0.832 432 V CB 1.445 33.029 31.823 -0.399 0.000 0.999 432 V HN 0.030 nan 8.190 nan 0.000 0.439 433 P HA 0.218 nan 4.420 nan 0.000 0.274 433 P C -0.574 176.609 177.300 -0.195 0.000 1.291 433 P CA -0.079 62.911 63.100 -0.184 0.000 0.815 433 P CB 0.081 31.707 31.700 -0.123 0.000 0.897 434 H N 1.010 119.938 119.070 -0.236 0.000 2.582 434 H HA 0.416 4.973 4.556 0.001 0.000 0.345 434 H C 0.400 175.528 175.328 -0.333 0.000 1.104 434 H CA -0.259 55.632 56.048 -0.261 0.000 1.390 434 H CB 0.920 30.573 29.762 -0.182 0.000 1.461 434 H HN 0.107 nan 8.280 nan 0.000 0.551 435 V N 2.442 122.070 119.914 -0.477 0.000 2.962 435 V HA 0.392 4.513 4.120 0.001 0.000 0.313 435 V C -0.194 175.556 176.094 -0.573 0.000 1.099 435 V CA -0.833 61.121 62.300 -0.576 0.000 0.971 435 V CB 2.496 33.772 31.823 -0.913 0.000 1.028 435 V HN 0.837 nan 8.190 nan 0.000 0.430 436 T N 2.863 117.192 114.554 -0.376 0.000 2.807 436 T HA 0.506 4.857 4.350 0.001 0.000 0.279 436 T C -0.763 173.651 174.700 -0.477 0.000 0.993 436 T CA -0.405 61.436 62.100 -0.432 0.000 0.970 436 T CB 1.541 70.090 68.868 -0.532 0.000 0.950 436 T HN 0.651 nan 8.240 nan 0.000 0.441 437 Q N 2.625 122.235 119.800 -0.316 0.000 2.325 437 Q HA 0.576 4.917 4.340 0.001 0.000 0.262 437 Q C -1.675 174.146 176.000 -0.299 0.000 0.968 437 Q CA -0.455 55.242 55.803 -0.177 0.000 0.877 437 Q CB 0.358 29.149 28.738 0.089 0.000 1.253 437 Q HN 0.499 nan 8.270 nan 0.000 0.448 438 F N 2.246 122.238 119.950 0.071 0.000 2.397 438 F HA 0.694 5.221 4.527 0.001 0.000 0.331 438 F C 0.356 176.194 175.800 0.063 0.000 1.090 438 F CA -0.564 57.469 58.000 0.055 0.000 1.065 438 F CB 1.719 40.745 39.000 0.044 0.000 1.184 438 F HN 0.567 nan 8.300 nan 0.000 0.499 439 E N 0.346 120.692 120.200 0.242 0.000 2.423 439 E HA 0.634 4.984 4.350 0.001 0.000 0.280 439 E C -1.771 174.911 176.600 0.137 0.000 1.030 439 E CA -0.821 55.673 56.400 0.156 0.000 0.812 439 E CB 1.932 31.702 29.700 0.117 0.000 1.313 439 E HN 0.467 nan 8.360 nan 0.000 0.456 440 S N 0.505 116.266 115.700 0.101 0.000 2.540 440 S HA 0.956 5.427 4.470 0.001 0.000 0.275 440 S C -0.890 173.751 174.600 0.068 0.000 1.123 440 S CA -0.608 57.645 58.200 0.088 0.000 0.907 440 S CB 1.629 64.877 63.200 0.079 0.000 1.081 440 S HN 0.764 nan 8.310 nan 0.000 0.476 441 A N 1.031 123.887 122.820 0.061 0.000 2.320 441 A HA 0.729 5.050 4.320 0.001 0.000 0.334 441 A C -0.766 176.842 177.584 0.041 0.000 1.147 441 A CA -0.596 51.468 52.037 0.044 0.000 0.820 441 A CB 0.841 19.861 19.000 0.035 0.000 1.218 441 A HN 0.805 nan 8.150 nan 0.000 0.482 442 D N 1.744 122.163 120.400 0.031 0.000 2.380 442 D HA 0.343 4.984 4.640 0.001 0.000 0.230 442 D C 0.361 176.675 176.300 0.025 0.000 1.154 442 D CA -0.149 53.870 54.000 0.031 0.000 0.859 442 D CB 0.410 41.226 40.800 0.027 0.000 1.045 442 D HN 0.440 nan 8.370 nan 0.000 0.495 443 I N 0.604 121.193 120.570 0.032 0.000 3.816 443 I HA 0.177 4.347 4.170 0.001 0.000 0.334 443 I C 1.089 177.227 176.117 0.036 0.000 1.551 443 I CA -0.525 60.795 61.300 0.032 0.000 1.153 443 I CB 0.389 38.414 38.000 0.041 0.000 1.197 443 I HN -0.028 nan 8.210 nan 0.000 0.439 444 T N 0.457 115.030 114.554 0.032 0.000 2.746 444 T HA -0.100 4.251 4.350 0.001 0.000 0.267 444 T C 1.732 176.455 174.700 0.037 0.000 1.039 444 T CA 1.605 63.725 62.100 0.032 0.000 1.142 444 T CB -0.092 68.793 68.868 0.027 0.000 0.866 444 T HN 0.410 nan 8.240 nan 0.000 0.444 445 E N 0.799 121.018 120.200 0.032 0.000 2.112 445 E HA 0.103 4.454 4.350 0.001 0.000 0.190 445 E C 2.292 178.934 176.600 0.070 0.000 0.979 445 E CA 0.321 56.744 56.400 0.038 0.000 0.814 445 E CB -0.423 29.283 29.700 0.010 0.000 0.762 445 E HN 0.385 nan 8.360 nan 0.000 0.460 446 L N 0.906 122.165 121.223 0.060 0.000 2.046 446 L HA -0.223 4.118 4.340 0.001 0.000 0.208 446 L C 2.457 179.413 176.870 0.144 0.000 1.077 446 L CA 1.429 56.330 54.840 0.102 0.000 0.747 446 L CB -0.124 41.971 42.059 0.060 0.000 0.896 446 L HN 0.098 nan 8.230 nan 0.000 0.432 447 E N 0.057 120.310 120.200 0.089 0.000 2.031 447 E HA -0.200 4.151 4.350 0.001 0.000 0.193 447 E C 2.072 178.710 176.600 0.062 0.000 0.994 447 E CA 1.629 58.070 56.400 0.068 0.000 0.800 447 E CB -0.174 29.554 29.700 0.047 0.000 0.752 447 E HN 0.434 nan 8.360 nan 0.000 0.447 448 A N 0.206 123.067 122.820 0.068 0.000 1.892 448 A HA -0.218 4.103 4.320 0.001 0.000 0.218 448 A C 2.243 179.880 177.584 0.088 0.000 1.188 448 A CA 1.780 53.853 52.037 0.061 0.000 0.631 448 A CB -1.153 17.885 19.000 0.064 0.000 0.822 448 A HN 0.481 nan 8.150 nan 0.000 0.447 449 F N 0.440 120.385 119.950 -0.008 0.000 2.069 449 F HA -0.201 4.327 4.527 0.001 0.000 0.298 449 F C 2.388 178.182 175.800 -0.010 0.000 1.113 449 F CA 2.158 60.151 58.000 -0.011 0.000 1.214 449 F CB -0.444 38.547 39.000 -0.015 0.000 0.978 449 F HN 0.146 nan 8.300 nan 0.000 0.474 450 R N -0.158 120.286 120.500 -0.094 0.000 2.103 450 R HA -0.169 4.172 4.340 0.001 0.000 0.242 450 R C 2.238 178.423 176.300 -0.192 0.000 1.142 450 R CA 1.897 57.891 56.100 -0.176 0.000 0.960 450 R CB -0.783 29.513 30.300 -0.007 0.000 0.858 450 R HN 0.326 nan 8.270 nan 0.000 0.439 451 V N 0.133 119.979 119.914 -0.113 0.000 2.488 451 V HA -0.113 4.008 4.120 0.001 0.000 0.246 451 V C 2.237 178.265 176.094 -0.109 0.000 1.046 451 V CA 1.594 63.843 62.300 -0.085 0.000 1.053 451 V CB -0.031 31.770 31.823 -0.037 0.000 0.679 451 V HN 0.440 nan 8.190 nan 0.000 0.458 452 A N -0.986 121.755 122.820 -0.131 0.000 1.969 452 A HA -0.163 4.158 4.320 0.001 0.000 0.218 452 A C 1.899 179.376 177.584 -0.178 0.000 1.169 452 A CA 1.070 53.034 52.037 -0.121 0.000 0.635 452 A CB -0.228 18.721 19.000 -0.085 0.000 0.810 452 A HN 0.529 nan 8.150 nan 0.000 0.445 453 Q N -0.682 118.932 119.800 -0.311 0.000 2.322 453 Q HA 0.080 4.420 4.340 0.001 0.000 0.203 453 Q C 1.864 177.749 176.000 -0.192 0.000 0.923 453 Q CA 0.855 56.478 55.803 -0.301 0.000 0.949 453 Q CB -0.466 27.952 28.738 -0.533 0.000 1.039 453 Q HN 0.776 nan 8.270 nan 0.000 0.496 454 K N 0.984 121.298 120.400 -0.143 0.000 2.103 454 K HA -0.047 4.274 4.320 0.001 0.000 0.207 454 K C 2.077 178.634 176.600 -0.072 0.000 1.048 454 K CA 1.438 57.668 56.287 -0.094 0.000 0.930 454 K CB -0.861 31.596 32.500 -0.071 0.000 0.716 454 K HN 0.329 nan 8.250 nan 0.000 0.444 455 A N 0.739 123.518 122.820 -0.067 0.000 1.851 455 A HA -0.058 4.262 4.320 0.001 0.000 0.216 455 A C 2.599 180.155 177.584 -0.047 0.000 1.195 455 A CA 2.107 54.114 52.037 -0.049 0.000 0.622 455 A CB -0.754 18.220 19.000 -0.044 0.000 0.831 455 A HN 0.365 nan 8.150 nan 0.000 0.444 456 V N -0.057 119.823 119.914 -0.057 0.000 2.255 456 V HA -0.285 3.836 4.120 0.001 0.000 0.247 456 V C 3.084 179.152 176.094 -0.043 0.000 1.051 456 V CA 2.178 64.450 62.300 -0.047 0.000 1.018 456 V CB -1.460 30.329 31.823 -0.056 0.000 0.641 456 V HN 0.656 nan 8.190 nan 0.000 0.445 457 A N 0.259 123.044 122.820 -0.059 0.000 1.883 457 A HA -0.274 4.047 4.320 0.001 0.000 0.217 457 A C 2.478 180.041 177.584 -0.035 0.000 1.186 457 A CA 3.101 55.109 52.037 -0.048 0.000 0.624 457 A CB -0.850 18.113 19.000 -0.062 0.000 0.822 457 A HN 0.557 nan 8.150 nan 0.000 0.444 458 K N -0.919 119.460 120.400 -0.035 0.000 2.097 458 K HA -0.075 4.246 4.320 0.001 0.000 0.206 458 K C 2.351 178.939 176.600 -0.020 0.000 1.049 458 K CA 2.503 58.774 56.287 -0.026 0.000 0.933 458 K CB -1.550 30.935 32.500 -0.026 0.000 0.717 458 K HN 0.805 nan 8.250 nan 0.000 0.442 459 K N 0.347 120.734 120.400 -0.021 0.000 2.209 459 K HA 0.329 4.650 4.320 0.001 0.000 0.204 459 K C 2.392 178.985 176.600 -0.012 0.000 1.048 459 K CA 1.655 57.934 56.287 -0.015 0.000 0.940 459 K CB -0.796 31.695 32.500 -0.015 0.000 0.729 459 K HN 0.804 nan 8.250 nan 0.000 0.451 460 A N -1.182 121.630 122.820 -0.013 0.000 2.275 460 A HA 0.480 4.801 4.320 0.001 0.000 0.212 460 A C 2.078 179.657 177.584 -0.008 0.000 1.201 460 A CA 1.098 53.130 52.037 -0.009 0.000 0.843 460 A CB -0.350 18.645 19.000 -0.008 0.000 0.873 460 A HN 1.517 nan 8.150 nan 0.000 0.492 461 G N -0.958 107.835 108.800 -0.011 0.000 2.179 461 G HA2 -0.183 3.778 3.960 0.001 0.000 0.260 461 G HA3 -0.183 3.778 3.960 0.001 0.000 0.260 461 G C 0.410 175.304 174.900 -0.010 0.000 0.977 461 G CA 0.656 45.751 45.100 -0.009 0.000 0.641 461 G HN 1.694 nan 8.290 nan 0.000 0.533 462 V N -3.634 116.272 119.914 -0.013 0.000 2.713 462 V HA 0.992 5.113 4.120 0.001 0.000 0.307 462 V C 0.232 176.313 176.094 -0.022 0.000 1.052 462 V CA -0.445 61.846 62.300 -0.015 0.000 0.967 462 V CB 1.430 33.244 31.823 -0.014 0.000 1.019 462 V HN 1.135 nan 8.190 nan 0.000 0.459 463 K N 3.151 123.536 120.400 -0.025 0.000 2.183 463 K HA 0.736 5.057 4.320 0.001 0.000 0.274 463 K C -0.810 175.769 176.600 -0.035 0.000 1.009 463 K CA -0.642 55.627 56.287 -0.030 0.000 0.888 463 K CB 1.275 33.758 32.500 -0.028 0.000 1.078 463 K HN 1.026 nan 8.250 nan 0.000 0.459 464 L N 3.325 124.521 121.223 -0.044 0.000 2.278 464 L HA 0.418 4.759 4.340 0.001 0.000 0.287 464 L C 0.741 177.590 176.870 -0.033 0.000 1.072 464 L CA 0.400 55.214 54.840 -0.043 0.000 0.819 464 L CB 0.815 42.832 42.059 -0.069 0.000 1.176 464 L HN 0.966 nan 8.230 nan 0.000 0.435 465 T N 0.837 115.376 114.554 -0.025 0.000 2.819 465 T HA 0.265 4.616 4.350 0.001 0.000 0.271 465 T C 0.849 175.552 174.700 0.004 0.000 0.986 465 T CA -0.121 61.970 62.100 -0.015 0.000 0.989 465 T CB 0.827 69.678 68.868 -0.027 0.000 1.396 465 T HN 0.214 nan 8.240 nan 0.000 0.597 466 V N 0.266 120.191 119.914 0.018 0.000 3.041 466 V HA 0.104 4.225 4.120 0.001 0.000 0.260 466 V C 2.084 178.194 176.094 0.026 0.000 1.105 466 V CA 0.763 63.085 62.300 0.036 0.000 1.125 466 V CB -0.928 30.927 31.823 0.053 0.000 0.730 466 V HN 0.734 nan 8.190 nan 0.000 0.479 467 L N 1.327 122.546 121.223 -0.007 0.000 2.005 467 L HA 0.000 4.341 4.340 0.001 0.000 0.207 467 L C 0.036 176.881 176.870 -0.042 0.000 1.072 467 L CA 2.148 56.964 54.840 -0.039 0.000 0.744 467 L CB -1.630 40.351 42.059 -0.130 0.000 0.895 467 L HN 0.325 nan 8.230 nan 0.000 0.433 468 P HA -0.191 nan 4.420 nan 0.000 0.218 468 P C 1.932 179.242 177.300 0.017 0.000 1.148 468 P CA 1.475 64.563 63.100 -0.020 0.000 0.822 468 P CB 0.015 31.706 31.700 -0.015 0.000 0.784 469 L N -1.661 119.581 121.223 0.032 0.000 2.109 469 L HA -0.117 4.223 4.340 0.001 0.000 0.207 469 L C 2.588 179.476 176.870 0.030 0.000 1.086 469 L CA 0.760 55.625 54.840 0.041 0.000 0.760 469 L CB -0.968 41.130 42.059 0.066 0.000 0.910 469 L HN -0.073 nan 8.230 nan 0.000 0.437 470 L N -0.331 120.917 121.223 0.042 0.000 2.027 470 L HA -0.167 4.174 4.340 0.001 0.000 0.206 470 L C 2.386 179.302 176.870 0.076 0.000 1.074 470 L CA 1.735 56.613 54.840 0.064 0.000 0.745 470 L CB -0.837 41.275 42.059 0.089 0.000 0.898 470 L HN 0.146 nan 8.230 nan 0.000 0.433 471 L N -0.941 120.324 121.223 0.069 0.000 2.043 471 L HA -0.269 4.071 4.340 0.001 0.000 0.212 471 L C 2.676 179.588 176.870 0.071 0.000 1.075 471 L CA 1.263 56.155 54.840 0.087 0.000 0.752 471 L CB -0.622 41.470 42.059 0.056 0.000 0.891 471 L HN 0.225 nan 8.230 nan 0.000 0.432 472 K N -0.035 120.392 120.400 0.045 0.000 2.057 472 K HA -0.135 4.186 4.320 0.001 0.000 0.207 472 K C 2.132 178.747 176.600 0.025 0.000 1.049 472 K CA 1.576 57.883 56.287 0.034 0.000 0.931 472 K CB -0.207 32.300 32.500 0.012 0.000 0.714 472 K HN 0.316 nan 8.250 nan 0.000 0.440 473 A N 0.426 123.245 122.820 -0.001 0.000 1.897 473 A HA -0.136 4.185 4.320 0.001 0.000 0.215 473 A C 2.595 180.161 177.584 -0.030 0.000 1.181 473 A CA 1.406 53.423 52.037 -0.033 0.000 0.620 473 A CB -0.796 18.166 19.000 -0.063 0.000 0.821 473 A HN 0.398 nan 8.150 nan 0.000 0.443 474 C N -0.855 118.436 119.300 -0.016 0.000 2.440 474 C HA 0.118 4.578 4.460 0.001 0.000 0.278 474 C C 3.267 178.214 174.990 -0.073 0.000 1.295 474 C CA 0.617 59.592 59.018 -0.071 0.000 1.738 474 C CB -1.268 26.480 27.740 0.014 0.000 1.987 474 C HN 0.690 nan 8.230 nan 0.000 0.492 475 A N -0.648 122.175 122.820 0.005 0.000 1.933 475 A HA -0.219 4.102 4.320 0.001 0.000 0.218 475 A C 1.963 179.560 177.584 0.022 0.000 1.175 475 A CA 1.618 53.663 52.037 0.013 0.000 0.628 475 A CB -0.925 18.111 19.000 0.060 0.000 0.814 475 A HN 0.666 nan 8.150 nan 0.000 0.444 476 Y N 0.094 120.344 120.300 -0.083 0.000 2.181 476 Y HA -0.151 4.400 4.550 0.001 0.000 0.288 476 Y C 1.992 177.820 175.900 -0.121 0.000 1.146 476 Y CA 1.897 59.944 58.100 -0.089 0.000 1.164 476 Y CB -0.198 38.205 38.460 -0.095 0.000 0.982 476 Y HN 0.223 nan 8.280 nan 0.000 0.515 477 L N -1.036 120.156 121.223 -0.051 0.000 2.156 477 L HA -0.179 4.161 4.340 0.001 0.000 0.208 477 L C 2.089 178.853 176.870 -0.176 0.000 1.095 477 L CA 0.546 55.256 54.840 -0.216 0.000 0.770 477 L CB -0.353 41.423 42.059 -0.472 0.000 0.914 477 L HN 0.281 nan 8.230 nan 0.000 0.439 478 L N -0.260 120.886 121.223 -0.129 0.000 2.201 478 L HA -0.182 4.159 4.340 0.001 0.000 0.212 478 L C 2.432 179.253 176.870 -0.083 0.000 1.105 478 L CA 1.610 56.403 54.840 -0.078 0.000 0.775 478 L CB -0.651 41.318 42.059 -0.151 0.000 0.913 478 L HN 0.117 nan 8.230 nan 0.000 0.440 479 K N -0.812 119.505 120.400 -0.138 0.000 2.167 479 K HA -0.141 4.180 4.320 0.001 0.000 0.203 479 K C 1.911 178.404 176.600 -0.178 0.000 1.052 479 K CA 0.851 57.044 56.287 -0.156 0.000 0.956 479 K CB 0.138 32.517 32.500 -0.201 0.000 0.735 479 K HN 0.421 nan 8.250 nan 0.000 0.451 480 E N 0.609 120.667 120.200 -0.237 0.000 2.076 480 E HA -0.049 4.302 4.350 0.001 0.000 0.190 480 E C 0.168 176.721 176.600 -0.078 0.000 0.979 480 E CA 0.498 56.775 56.400 -0.204 0.000 0.807 480 E CB 0.329 29.864 29.700 -0.275 0.000 0.761 480 E HN 0.109 nan 8.360 nan 0.000 0.454 481 L N 2.559 123.776 121.223 -0.010 0.000 2.603 481 L HA 0.254 4.594 4.340 0.001 0.000 0.242 481 L C -1.813 175.154 176.870 0.163 0.000 1.169 481 L CA -1.309 53.603 54.840 0.120 0.000 1.029 481 L CB 1.220 43.416 42.059 0.228 0.000 1.361 481 L HN 0.032 nan 8.230 nan 0.000 0.439 482 P HA -0.171 nan 4.420 nan 0.000 0.221 482 P C 0.490 177.799 177.300 0.015 0.000 1.145 482 P CA 1.027 64.140 63.100 0.020 0.000 0.795 482 P CB 0.419 32.107 31.700 -0.020 0.000 0.775 483 D N -0.666 119.739 120.400 0.009 0.000 2.265 483 D HA -0.117 4.524 4.640 0.001 0.000 0.208 483 D C 1.608 177.793 176.300 -0.191 0.000 0.977 483 D CA 0.888 54.824 54.000 -0.106 0.000 0.871 483 D CB -0.790 39.898 40.800 -0.188 0.000 0.925 483 D HN 0.261 nan 8.370 nan 0.000 0.485 484 F N 0.203 120.099 119.950 -0.090 0.000 2.456 484 F HA 0.002 4.530 4.527 0.001 0.000 0.298 484 F C 1.406 177.151 175.800 -0.091 0.000 1.104 484 F CA 0.290 58.215 58.000 -0.125 0.000 1.435 484 F CB 0.016 38.893 39.000 -0.206 0.000 1.078 484 F HN -0.182 nan 8.300 nan 0.000 0.546 485 N N 0.502 119.236 118.700 0.057 0.000 2.920 485 N HA 0.115 4.856 4.740 0.001 0.000 0.310 485 N C -0.647 174.809 175.510 -0.091 0.000 1.384 485 N CA -0.051 52.978 53.050 -0.035 0.000 1.083 485 N CB -0.102 38.336 38.487 -0.082 0.000 1.389 485 N HN 0.144 nan 8.380 nan 0.000 0.521 486 S N -1.670 113.985 115.700 -0.075 0.000 2.752 486 S HA 0.754 5.225 4.470 0.001 0.000 0.284 486 S C -1.000 173.558 174.600 -0.070 0.000 1.189 486 S CA -0.689 57.456 58.200 -0.092 0.000 0.835 486 S CB 1.485 64.631 63.200 -0.089 0.000 1.192 486 S HN -0.028 nan 8.310 nan 0.000 0.506 487 S N 0.076 115.740 115.700 -0.060 0.000 2.541 487 S HA 0.570 5.041 4.470 0.001 0.000 0.271 487 S C -1.461 173.113 174.600 -0.043 0.000 1.133 487 S CA -0.633 57.541 58.200 -0.044 0.000 0.876 487 S CB 1.377 64.563 63.200 -0.023 0.000 1.105 487 S HN 0.799 nan 8.310 nan 0.000 0.470 488 L N 3.307 124.503 121.223 -0.044 0.000 2.477 488 L HA 0.447 4.787 4.340 0.001 0.000 0.272 488 L C 0.671 177.524 176.870 -0.027 0.000 1.157 488 L CA 0.368 55.184 54.840 -0.041 0.000 0.889 488 L CB -0.156 41.876 42.059 -0.046 0.000 1.158 488 L HN 0.846 nan 8.230 nan 0.000 0.473 489 A N 6.862 129.667 122.820 -0.024 0.000 2.520 489 A HA 0.276 4.596 4.320 0.001 0.000 0.235 489 A C -1.454 176.121 177.584 -0.016 0.000 1.065 489 A CA -0.615 51.412 52.037 -0.015 0.000 0.764 489 A CB -0.444 18.547 19.000 -0.015 0.000 1.002 489 A HN 0.801 nan 8.150 nan 0.000 0.502 490 P HA -0.091 nan 4.420 nan 0.000 0.223 490 P C 1.218 178.509 177.300 -0.014 0.000 1.151 490 P CA 1.493 64.586 63.100 -0.012 0.000 0.787 490 P CB 0.048 31.744 31.700 -0.007 0.000 0.788 491 S N -1.382 114.310 115.700 -0.014 0.000 2.660 491 S HA 0.135 4.606 4.470 0.001 0.000 0.228 491 S C 1.838 176.426 174.600 -0.020 0.000 0.966 491 S CA 0.463 58.654 58.200 -0.015 0.000 0.940 491 S CB -1.696 61.496 63.200 -0.013 0.000 0.773 491 S HN 0.294 nan 8.310 nan 0.000 0.535 492 G N -0.052 108.734 108.800 -0.024 0.000 2.216 492 G HA2 -0.374 3.587 3.960 0.001 0.000 0.269 492 G HA3 -0.374 3.587 3.960 0.001 0.000 0.269 492 G C 0.730 175.611 174.900 -0.031 0.000 0.981 492 G CA 0.972 46.054 45.100 -0.030 0.000 0.658 492 G HN 1.301 nan 8.290 nan 0.000 0.539 493 Q N -1.696 118.088 119.800 -0.027 0.000 2.139 493 Q HA 0.854 5.195 4.340 0.001 0.000 0.219 493 Q C 0.632 176.617 176.000 -0.026 0.000 0.805 493 Q CA 1.506 57.293 55.803 -0.027 0.000 1.024 493 Q CB 0.648 29.372 28.738 -0.022 0.000 1.163 493 Q HN 2.407 nan 8.270 nan 0.000 0.485 494 A N -0.166 122.637 122.820 -0.027 0.000 2.609 494 A HA 0.844 5.165 4.320 0.001 0.000 0.291 494 A C -1.946 175.619 177.584 -0.031 0.000 1.096 494 A CA -0.514 51.507 52.037 -0.027 0.000 0.684 494 A CB 1.285 20.273 19.000 -0.020 0.000 1.282 494 A HN 0.398 nan 8.150 nan 0.000 0.412 495 L N 0.745 121.948 121.223 -0.035 0.000 2.346 495 L HA 0.577 4.918 4.340 0.001 0.000 0.276 495 L C -0.448 176.401 176.870 -0.034 0.000 1.006 495 L CA -0.084 54.731 54.840 -0.041 0.000 0.817 495 L CB 1.521 43.547 42.059 -0.055 0.000 1.272 495 L HN 0.588 nan 8.230 nan 0.000 0.421 496 I N 2.914 123.465 120.570 -0.032 0.000 2.291 496 I HA 0.274 4.444 4.170 0.001 0.000 0.292 496 I C 0.369 176.458 176.117 -0.046 0.000 1.064 496 I CA -0.283 61.002 61.300 -0.025 0.000 1.269 496 I CB 0.397 38.392 38.000 -0.009 0.000 1.418 496 I HN 0.475 nan 8.210 nan 0.000 0.485 497 R N 6.240 126.712 120.500 -0.047 0.000 2.248 497 R HA 0.248 4.588 4.340 0.001 0.000 0.328 497 R C -0.399 175.850 176.300 -0.085 0.000 1.067 497 R CA -0.343 55.715 56.100 -0.069 0.000 0.924 497 R CB 0.583 30.852 30.300 -0.051 0.000 1.013 497 R HN 0.436 nan 8.270 nan 0.000 0.454 498 K N 2.823 123.113 120.400 -0.183 0.000 2.249 498 K HA 0.120 4.441 4.320 0.001 0.000 0.280 498 K C 0.421 176.871 176.600 -0.250 0.000 1.033 498 K CA -0.432 55.647 56.287 -0.346 0.000 0.946 498 K CB 1.062 33.061 32.500 -0.835 0.000 1.005 498 K HN 0.226 nan 8.250 nan 0.000 0.469 499 K N 2.142 122.525 120.400 -0.029 0.000 2.387 499 K HA 0.068 4.389 4.320 0.001 0.000 0.198 499 K C -0.184 176.474 176.600 0.096 0.000 1.022 499 K CA 0.201 56.509 56.287 0.035 0.000 1.128 499 K CB 0.088 32.639 32.500 0.085 0.000 0.853 499 K HN 0.519 nan 8.250 nan 0.000 0.523 500 Y N -2.809 117.445 120.300 -0.076 0.000 2.587 500 Y HA 0.668 5.219 4.550 0.001 0.000 0.337 500 Y C -0.169 175.644 175.900 -0.145 0.000 1.065 500 Y CA -1.667 56.370 58.100 -0.105 0.000 1.126 500 Y CB 1.137 39.484 38.460 -0.189 0.000 1.279 500 Y HN -0.316 nan 8.280 nan 0.000 0.489 501 V N 2.618 122.581 119.914 0.081 0.000 2.398 501 V HA 0.342 4.463 4.120 0.001 0.000 0.282 501 V C -1.100 175.142 176.094 0.246 0.000 1.014 501 V CA -0.669 61.658 62.300 0.046 0.000 0.838 501 V CB 0.122 31.977 31.823 0.054 0.000 1.018 501 V HN 0.952 nan 8.190 nan 0.000 0.432 502 H N 4.570 123.764 119.070 0.207 0.000 2.495 502 H HA 0.773 5.330 4.556 0.001 0.000 0.348 502 H C -0.875 174.577 175.328 0.207 0.000 1.113 502 H CA -0.891 55.283 56.048 0.211 0.000 1.195 502 H CB 2.623 32.528 29.762 0.240 0.000 1.521 502 H HN 0.462 nan 8.280 nan 0.000 0.509 503 I N 1.573 122.344 120.570 0.335 0.000 2.582 503 I HA 0.415 4.586 4.170 0.001 0.000 0.292 503 I C 0.337 176.651 176.117 0.328 0.000 1.066 503 I CA -0.598 60.906 61.300 0.340 0.000 1.053 503 I CB 2.326 40.539 38.000 0.354 0.000 1.241 503 I HN 0.701 nan 8.210 nan 0.000 0.421 504 G N 4.075 113.042 108.800 0.278 0.000 2.509 504 G HA2 0.817 4.778 3.960 0.001 0.000 0.328 504 G HA3 0.817 4.778 3.960 0.001 0.000 0.328 504 G C -1.336 173.734 174.900 0.283 0.000 1.194 504 G CA -0.423 44.793 45.100 0.193 0.000 0.967 504 G HN 0.532 nan 8.290 nan 0.000 0.488 505 F N -1.674 118.328 119.950 0.087 0.000 2.619 505 F HA 0.790 5.318 4.527 0.001 0.000 0.308 505 F C -0.072 175.770 175.800 0.070 0.000 1.097 505 F CA -1.978 56.071 58.000 0.082 0.000 0.953 505 F CB 1.290 40.344 39.000 0.090 0.000 1.287 505 F HN 0.704 nan 8.300 nan 0.000 0.446 506 A N 2.185 125.082 122.820 0.128 0.000 2.409 506 A HA 0.643 4.964 4.320 0.001 0.000 0.262 506 A C -0.812 176.823 177.584 0.085 0.000 1.113 506 A CA -0.463 51.607 52.037 0.055 0.000 0.790 506 A CB 0.256 19.321 19.000 0.110 0.000 1.046 506 A HN 0.800 nan 8.150 nan 0.000 0.496 507 V N 3.652 123.564 119.914 -0.004 0.000 2.487 507 V HA 0.299 4.420 4.120 0.001 0.000 0.298 507 V C -0.634 175.475 176.094 0.026 0.000 1.028 507 V CA -0.806 61.517 62.300 0.037 0.000 0.860 507 V CB 1.878 33.700 31.823 -0.002 0.000 0.991 507 V HN 0.877 nan 8.190 nan 0.000 0.427 508 D N 3.389 123.818 120.400 0.048 0.000 2.373 508 D HA 0.413 5.054 4.640 0.001 0.000 0.227 508 D C 0.305 176.621 176.300 0.025 0.000 1.091 508 D CA 0.109 54.129 54.000 0.033 0.000 0.840 508 D CB 2.211 43.036 40.800 0.042 0.000 1.060 508 D HN 0.739 nan 8.370 nan 0.000 0.502 509 T N -0.386 114.175 114.554 0.012 0.000 2.910 509 T HA 0.424 4.775 4.350 0.001 0.000 0.279 509 T C -1.741 172.962 174.700 0.005 0.000 0.989 509 T CA -1.568 60.537 62.100 0.008 0.000 0.968 509 T CB 1.845 70.714 68.868 0.002 0.000 1.135 509 T HN -0.100 nan 8.240 nan 0.000 0.562 510 P HA 0.057 nan 4.420 nan 0.000 0.217 510 P C 0.636 177.935 177.300 -0.002 0.000 1.150 510 P CA 0.832 63.932 63.100 0.000 0.000 0.832 510 P CB 0.007 31.707 31.700 0.001 0.000 0.787 511 D N -1.632 118.767 120.400 -0.002 0.000 2.347 511 D HA 0.223 4.864 4.640 0.001 0.000 0.213 511 D C 1.166 177.464 176.300 -0.003 0.000 0.985 511 D CA 0.921 54.919 54.000 -0.003 0.000 0.879 511 D CB 0.123 40.922 40.800 -0.002 0.000 0.919 511 D HN 0.154 nan 8.370 nan 0.000 0.526 512 G N -0.744 108.054 108.800 -0.003 0.000 2.352 512 G HA2 0.144 4.105 3.960 0.001 0.000 0.283 512 G HA3 0.144 4.105 3.960 0.001 0.000 0.283 512 G C -1.923 172.975 174.900 -0.003 0.000 1.308 512 G CA -0.971 44.126 45.100 -0.004 0.000 0.892 512 G HN 0.104 nan 8.290 nan 0.000 0.504 513 L N 0.510 121.732 121.223 -0.002 0.000 2.290 513 L HA 0.803 5.144 4.340 0.001 0.000 0.284 513 L C -0.242 176.619 176.870 -0.014 0.000 1.078 513 L CA -0.457 54.381 54.840 -0.002 0.000 0.815 513 L CB 0.664 42.726 42.059 0.006 0.000 1.162 513 L HN 0.499 nan 8.230 nan 0.000 0.435 514 L N 5.625 126.829 121.223 -0.032 0.000 2.346 514 L HA 0.565 4.906 4.340 0.001 0.000 0.274 514 L C -0.843 175.964 176.870 -0.105 0.000 1.007 514 L CA -0.958 53.847 54.840 -0.057 0.000 0.818 514 L CB 2.162 44.184 42.059 -0.061 0.000 1.284 514 L HN 0.279 nan 8.230 nan 0.000 0.424 515 V N 3.556 123.403 119.914 -0.112 0.000 2.266 515 V HA 0.224 4.345 4.120 0.001 0.000 0.266 515 V C -2.065 173.896 176.094 -0.221 0.000 1.036 515 V CA -1.443 60.748 62.300 -0.181 0.000 0.828 515 V CB 0.880 32.654 31.823 -0.082 0.000 1.081 515 V HN 0.583 nan 8.190 nan 0.000 0.449 516 P HA 0.080 nan 4.420 nan 0.000 0.266 516 P C -0.426 176.738 177.300 -0.227 0.000 1.193 516 P CA 0.376 63.307 63.100 -0.281 0.000 0.770 516 P CB 1.358 32.857 31.700 -0.334 0.000 0.836 517 V N 4.494 124.388 119.914 -0.033 0.000 2.513 517 V HA 0.361 4.482 4.120 0.001 0.000 0.299 517 V C 0.613 176.787 176.094 0.134 0.000 1.035 517 V CA -0.695 61.656 62.300 0.085 0.000 0.889 517 V CB 1.566 33.447 31.823 0.097 0.000 0.988 517 V HN 0.370 nan 8.190 nan 0.000 0.440 518 I N 5.305 126.004 120.570 0.215 0.000 2.336 518 I HA 0.469 4.640 4.170 0.001 0.000 0.292 518 I C 0.129 176.324 176.117 0.130 0.000 0.991 518 I CA -0.676 60.729 61.300 0.174 0.000 1.227 518 I CB 1.132 39.264 38.000 0.220 0.000 1.366 518 I HN 0.445 nan 8.210 nan 0.000 0.466 519 R N 5.724 126.226 120.500 0.003 0.000 2.357 519 R HA 0.241 4.582 4.340 0.001 0.000 0.296 519 R C 0.015 176.349 176.300 0.057 0.000 1.052 519 R CA -0.505 55.493 56.100 -0.170 0.000 0.988 519 R CB 0.395 30.452 30.300 -0.405 0.000 1.025 519 R HN 0.643 nan 8.270 nan 0.000 0.469 520 N N 0.978 119.859 118.700 0.301 0.000 2.696 520 N HA -0.161 4.580 4.740 0.001 0.000 0.256 520 N C 0.855 176.464 175.510 0.166 0.000 1.031 520 N CA 0.486 53.693 53.050 0.263 0.000 0.730 520 N CB -1.009 37.581 38.487 0.171 0.000 0.894 520 N HN 0.334 nan 8.380 nan 0.000 0.544 521 V N 0.742 120.762 119.914 0.178 0.000 2.490 521 V HA -0.268 3.852 4.120 0.001 0.000 0.250 521 V C 2.265 178.421 176.094 0.104 0.000 1.061 521 V CA 2.353 64.732 62.300 0.131 0.000 1.064 521 V CB -0.226 31.683 31.823 0.143 0.000 0.670 521 V HN 0.571 nan 8.190 nan 0.000 0.461 522 D N -0.008 120.456 120.400 0.106 0.000 2.271 522 D HA -0.285 4.356 4.640 0.001 0.000 0.207 522 D C 1.760 178.107 176.300 0.077 0.000 0.983 522 D CA 1.292 55.344 54.000 0.086 0.000 0.878 522 D CB -0.274 40.571 40.800 0.075 0.000 0.920 522 D HN 0.530 nan 8.370 nan 0.000 0.479 523 Q N -0.457 119.390 119.800 0.079 0.000 2.282 523 Q HA 0.173 4.513 4.340 0.001 0.000 0.206 523 Q C 0.051 176.083 176.000 0.055 0.000 0.878 523 Q CA 0.041 55.882 55.803 0.064 0.000 0.944 523 Q CB 0.718 29.496 28.738 0.065 0.000 1.100 523 Q HN 0.192 nan 8.270 nan 0.000 0.509 524 K N 0.255 120.689 120.400 0.057 0.000 2.166 524 K HA 0.386 4.706 4.320 0.001 0.000 0.245 524 K C -0.161 176.464 176.600 0.042 0.000 0.967 524 K CA -0.473 55.842 56.287 0.047 0.000 0.863 524 K CB 1.816 34.346 32.500 0.049 0.000 1.107 524 K HN -0.014 nan 8.250 nan 0.000 0.436 525 S N 0.771 116.493 115.700 0.036 0.000 2.713 525 S HA 0.248 4.719 4.470 0.001 0.000 0.277 525 S C 1.355 175.977 174.600 0.036 0.000 1.168 525 S CA -0.753 57.468 58.200 0.035 0.000 0.994 525 S CB 0.326 63.546 63.200 0.033 0.000 1.054 525 S HN 0.557 nan 8.310 nan 0.000 0.555 526 L N -0.121 121.129 121.223 0.045 0.000 2.046 526 L HA -0.060 4.280 4.340 0.001 0.000 0.208 526 L C 2.333 179.224 176.870 0.034 0.000 1.077 526 L CA 1.216 56.087 54.840 0.051 0.000 0.747 526 L CB -0.705 41.411 42.059 0.094 0.000 0.896 526 L HN 0.633 nan 8.230 nan 0.000 0.432 527 L N -1.071 120.170 121.223 0.031 0.000 2.313 527 L HA -0.119 4.222 4.340 0.001 0.000 0.214 527 L C 2.592 179.470 176.870 0.012 0.000 1.119 527 L CA 0.628 55.477 54.840 0.015 0.000 0.809 527 L CB -0.367 41.698 42.059 0.010 0.000 0.933 527 L HN 0.346 nan 8.230 nan 0.000 0.449 528 Q N 0.228 120.039 119.800 0.019 0.000 2.016 528 Q HA -0.178 4.163 4.340 0.001 0.000 0.200 528 Q C 2.388 178.399 176.000 0.018 0.000 0.978 528 Q CA 1.351 57.166 55.803 0.020 0.000 0.833 528 Q CB -0.156 28.597 28.738 0.026 0.000 0.895 528 Q HN 0.473 nan 8.270 nan 0.000 0.427 529 L N 0.368 121.602 121.223 0.018 0.000 2.042 529 L HA -0.243 4.098 4.340 0.001 0.000 0.210 529 L C 2.572 179.431 176.870 -0.017 0.000 1.076 529 L CA 1.067 55.912 54.840 0.009 0.000 0.749 529 L CB -0.726 41.340 42.059 0.012 0.000 0.893 529 L HN 0.240 nan 8.230 nan 0.000 0.432 530 A N 0.104 122.914 122.820 -0.017 0.000 1.892 530 A HA -0.272 4.049 4.320 0.001 0.000 0.218 530 A C 2.533 180.103 177.584 -0.024 0.000 1.188 530 A CA 2.217 54.236 52.037 -0.030 0.000 0.631 530 A CB -0.873 18.116 19.000 -0.019 0.000 0.822 530 A HN 0.437 nan 8.150 nan 0.000 0.447 531 A N -0.816 122.000 122.820 -0.006 0.000 1.877 531 A HA -0.177 4.143 4.320 0.001 0.000 0.216 531 A C 2.055 179.650 177.584 0.018 0.000 1.186 531 A CA 1.833 53.873 52.037 0.004 0.000 0.620 531 A CB -0.610 18.395 19.000 0.009 0.000 0.822 531 A HN 0.654 nan 8.150 nan 0.000 0.443 532 E N -0.335 119.881 120.200 0.026 0.000 2.077 532 E HA -0.129 4.222 4.350 0.001 0.000 0.193 532 E C 2.202 178.855 176.600 0.089 0.000 0.989 532 E CA 0.980 57.412 56.400 0.054 0.000 0.800 532 E CB -0.244 29.490 29.700 0.056 0.000 0.746 532 E HN 0.554 nan 8.360 nan 0.000 0.452 533 A N 1.257 124.099 122.820 0.036 0.000 1.865 533 A HA -0.188 4.133 4.320 0.001 0.000 0.217 533 A C 2.420 180.064 177.584 0.100 0.000 1.191 533 A CA 2.078 54.112 52.037 -0.006 0.000 0.623 533 A CB -0.977 17.853 19.000 -0.283 0.000 0.826 533 A HN 0.407 nan 8.150 nan 0.000 0.444 534 A N -0.404 122.434 122.820 0.029 0.000 1.908 534 A HA -0.221 4.100 4.320 0.001 0.000 0.218 534 A C 2.085 179.709 177.584 0.066 0.000 1.181 534 A CA 1.972 54.033 52.037 0.039 0.000 0.627 534 A CB -0.586 18.420 19.000 0.010 0.000 0.818 534 A HN 0.736 nan 8.150 nan 0.000 0.445 535 E N -0.029 120.211 120.200 0.067 0.000 2.031 535 E HA -0.170 4.181 4.350 0.001 0.000 0.193 535 E C 1.981 178.629 176.600 0.079 0.000 0.994 535 E CA 1.214 57.651 56.400 0.061 0.000 0.800 535 E CB -0.281 29.450 29.700 0.051 0.000 0.752 535 E HN 0.596 nan 8.360 nan 0.000 0.447 536 L N 0.604 121.900 121.223 0.121 0.000 2.079 536 L HA -0.191 4.150 4.340 0.001 0.000 0.210 536 L C 2.732 179.666 176.870 0.106 0.000 1.081 536 L CA 1.090 56.001 54.840 0.117 0.000 0.752 536 L CB -0.499 41.670 42.059 0.183 0.000 0.896 536 L HN 0.269 nan 8.230 nan 0.000 0.433 537 A N 0.122 123.044 122.820 0.169 0.000 1.898 537 A HA -0.204 4.117 4.320 0.001 0.000 0.216 537 A C 2.420 180.044 177.584 0.066 0.000 1.181 537 A CA 1.933 54.051 52.037 0.135 0.000 0.620 537 A CB -0.742 18.363 19.000 0.175 0.000 0.819 537 A HN 0.437 nan 8.150 nan 0.000 0.442 538 E N 0.411 120.644 120.200 0.056 0.000 2.047 538 E HA -0.203 4.148 4.350 0.001 0.000 0.191 538 E C 1.996 178.611 176.600 0.026 0.000 0.987 538 E CA 1.672 58.092 56.400 0.033 0.000 0.799 538 E CB -0.679 29.037 29.700 0.028 0.000 0.752 538 E HN 0.728 nan 8.360 nan 0.000 0.449 539 K N -0.110 120.307 120.400 0.028 0.000 2.089 539 K HA -0.117 4.204 4.320 0.001 0.000 0.210 539 K C 2.550 179.155 176.600 0.009 0.000 1.048 539 K CA 1.434 57.731 56.287 0.017 0.000 0.926 539 K CB -0.319 32.192 32.500 0.018 0.000 0.714 539 K HN 0.389 nan 8.250 nan 0.000 0.448 540 A N 1.146 123.970 122.820 0.007 0.000 1.902 540 A HA -0.166 4.155 4.320 0.001 0.000 0.217 540 A C 2.024 179.607 177.584 -0.001 0.000 1.181 540 A CA 1.400 53.432 52.037 -0.008 0.000 0.623 540 A CB -0.365 18.620 19.000 -0.024 0.000 0.818 540 A HN 0.209 nan 8.150 nan 0.000 0.443 541 R N -0.122 120.382 120.500 0.008 0.000 2.115 541 R HA -0.010 4.331 4.340 0.001 0.000 0.230 541 R C 1.030 177.334 176.300 0.006 0.000 1.111 541 R CA 1.323 57.428 56.100 0.008 0.000 0.976 541 R CB -0.144 30.163 30.300 0.012 0.000 0.870 541 R HN 0.416 nan 8.270 nan 0.000 0.445 542 S N 0.750 116.454 115.700 0.007 0.000 2.618 542 S HA 0.125 4.595 4.470 0.001 0.000 0.242 542 S C -0.085 174.517 174.600 0.004 0.000 0.972 542 S CA -0.172 58.031 58.200 0.005 0.000 1.004 542 S CB 0.339 63.544 63.200 0.007 0.000 0.778 542 S HN 0.169 nan 8.310 nan 0.000 0.459 543 K N 0.121 120.522 120.400 0.002 0.000 2.927 543 K HA -0.267 4.053 4.320 0.001 0.000 0.265 543 K C 1.013 177.614 176.600 0.001 0.000 1.037 543 K CA 1.467 57.754 56.287 0.000 0.000 0.783 543 K CB -2.140 30.360 32.500 0.001 0.000 1.211 543 K HN 0.496 nan 8.250 nan 0.000 0.470 544 K N 0.348 120.750 120.400 0.002 0.000 2.410 544 K HA 0.288 4.609 4.320 0.001 0.000 0.200 544 K C 0.188 176.789 176.600 0.002 0.000 1.023 544 K CA 0.349 56.638 56.287 0.003 0.000 1.149 544 K CB 0.293 32.796 32.500 0.005 0.000 0.859 544 K HN 0.204 nan 8.250 nan 0.000 0.514 545 L N 2.039 123.262 121.223 -0.001 0.000 2.283 545 L HA 0.496 4.837 4.340 0.001 0.000 0.287 545 L C 0.765 177.632 176.870 -0.004 0.000 1.073 545 L CA -0.403 54.435 54.840 -0.004 0.000 0.822 545 L CB 0.926 42.977 42.059 -0.014 0.000 1.186 545 L HN 0.278 nan 8.230 nan 0.000 0.436 546 G N 3.386 112.185 108.800 -0.002 0.000 2.406 546 G HA2 0.355 4.316 3.960 0.001 0.000 0.251 546 G HA3 0.355 4.316 3.960 0.001 0.000 0.251 546 G C 0.981 175.880 174.900 -0.002 0.000 1.271 546 G CA 0.022 45.121 45.100 -0.001 0.000 0.859 546 G HN 1.044 nan 8.290 nan 0.000 0.540 547 A N 2.144 124.964 122.820 -0.000 0.000 2.093 547 A HA -0.201 4.119 4.320 0.001 0.000 0.222 547 A C 1.985 179.571 177.584 0.004 0.000 1.162 547 A CA 2.276 54.314 52.037 0.001 0.000 0.655 547 A CB -0.463 18.540 19.000 0.004 0.000 0.805 547 A HN 0.768 nan 8.150 nan 0.000 0.461 548 D N 0.175 120.577 120.400 0.003 0.000 2.149 548 D HA -0.129 4.512 4.640 0.001 0.000 0.194 548 D C 1.786 178.087 176.300 0.003 0.000 1.001 548 D CA 1.841 55.843 54.000 0.003 0.000 0.849 548 D CB -0.240 40.560 40.800 -0.001 0.000 0.939 548 D HN 0.392 nan 8.370 nan 0.000 0.449 549 A N -0.883 121.936 122.820 -0.001 0.000 2.209 549 A HA 0.088 4.409 4.320 0.001 0.000 0.212 549 A C 1.792 179.372 177.584 -0.005 0.000 1.158 549 A CA 0.487 52.523 52.037 -0.003 0.000 0.742 549 A CB -0.420 18.576 19.000 -0.006 0.000 0.790 549 A HN 0.300 nan 8.150 nan 0.000 0.472 550 M N -0.406 119.193 119.600 -0.002 0.000 2.493 550 M HA 0.238 4.719 4.480 0.001 0.000 0.244 550 M C 0.042 176.358 176.300 0.026 0.000 1.182 550 M CA 0.485 55.784 55.300 -0.002 0.000 0.981 550 M CB 0.277 32.873 32.600 -0.006 0.000 1.551 550 M HN 0.322 nan 8.290 nan 0.000 0.476 551 Q N -0.993 118.832 119.800 0.041 0.000 2.377 551 Q HA 0.651 4.991 4.340 0.001 0.000 0.271 551 Q C 0.374 176.445 176.000 0.119 0.000 1.077 551 Q CA -0.197 55.646 55.803 0.067 0.000 0.820 551 Q CB 2.015 30.783 28.738 0.050 0.000 1.347 551 Q HN 0.374 nan 8.270 nan 0.000 0.444 552 G N 0.976 109.862 108.800 0.144 0.000 2.359 552 G HA2 -0.107 3.854 3.960 0.001 0.000 0.298 552 G HA3 -0.107 3.854 3.960 0.001 0.000 0.298 552 G C -0.212 174.885 174.900 0.328 0.000 1.030 552 G CA 0.291 45.526 45.100 0.225 0.000 1.149 552 G HN 0.680 nan 8.290 nan 0.000 0.512 553 A N -0.834 122.127 122.820 0.234 0.000 2.295 553 A HA 0.710 5.030 4.320 0.001 0.000 0.318 553 A C 1.297 178.988 177.584 0.178 0.000 1.134 553 A CA 0.108 52.290 52.037 0.242 0.000 0.827 553 A CB 1.076 20.186 19.000 0.184 0.000 1.136 553 A HN 1.056 nan 8.150 nan 0.000 0.493 554 C N -0.544 118.854 119.300 0.162 0.000 2.865 554 C HA 0.496 4.957 4.460 0.001 0.000 0.280 554 C C 0.160 175.295 174.990 0.243 0.000 1.255 554 C CA -0.043 59.031 59.018 0.093 0.000 1.705 554 C CB -1.668 26.052 27.740 -0.034 0.000 2.080 554 C HN 0.692 nan 8.230 nan 0.000 0.591 555 F N -0.012 119.981 119.950 0.073 0.000 2.703 555 F HA 0.503 5.031 4.527 0.001 0.000 0.308 555 F C -1.093 174.777 175.800 0.116 0.000 1.126 555 F CA -0.139 57.914 58.000 0.088 0.000 0.959 555 F CB 1.043 40.103 39.000 0.099 0.000 1.297 555 F HN -0.209 nan 8.300 nan 0.000 0.441 556 T N 5.535 119.914 114.554 -0.291 0.000 2.863 556 T HA 0.647 4.998 4.350 0.001 0.000 0.285 556 T C -0.649 173.890 174.700 -0.268 0.000 1.009 556 T CA -0.466 61.552 62.100 -0.136 0.000 0.989 556 T CB 1.482 70.300 68.868 -0.083 0.000 1.004 556 T HN 0.425 nan 8.240 nan 0.000 0.455 557 I N 1.934 122.526 120.570 0.035 0.000 2.412 557 I HA 0.497 4.668 4.170 0.001 0.000 0.296 557 I C 0.170 176.385 176.117 0.163 0.000 0.987 557 I CA -0.622 60.736 61.300 0.097 0.000 1.180 557 I CB 1.865 39.998 38.000 0.221 0.000 1.340 557 I HN 0.476 nan 8.210 nan 0.000 0.455 558 S N 4.095 119.906 115.700 0.185 0.000 2.640 558 S HA 0.388 4.859 4.470 0.001 0.000 0.320 558 S C -0.742 174.054 174.600 0.327 0.000 1.097 558 S CA -0.371 57.990 58.200 0.268 0.000 1.092 558 S CB 1.133 64.531 63.200 0.330 0.000 0.988 558 S HN 0.586 nan 8.310 nan 0.000 0.470 559 S N 4.710 120.581 115.700 0.286 0.000 2.456 559 S HA 0.589 5.060 4.470 0.001 0.000 0.316 559 S C 0.116 174.855 174.600 0.231 0.000 1.089 559 S CA -0.660 57.702 58.200 0.270 0.000 1.101 559 S CB 0.352 63.698 63.200 0.243 0.000 0.995 559 S HN 0.799 nan 8.310 nan 0.000 0.468 560 L N 4.475 125.736 121.223 0.064 0.000 3.122 560 L HA 0.347 4.687 4.340 0.001 0.000 0.274 560 L C 2.139 178.848 176.870 -0.269 0.000 1.222 560 L CA -0.192 54.490 54.840 -0.265 0.000 1.028 560 L CB 0.070 41.895 42.059 -0.390 0.000 1.386 560 L HN 0.825 nan 8.230 nan 0.000 0.578 561 G N 0.369 109.161 108.800 -0.014 0.000 2.462 561 G HA2 -0.305 3.656 3.960 0.001 0.000 0.220 561 G HA3 -0.305 3.656 3.960 0.001 0.000 0.220 561 G C 1.223 176.125 174.900 0.003 0.000 1.121 561 G CA 1.239 46.357 45.100 0.030 0.000 0.758 561 G HN 0.723 nan 8.290 nan 0.000 0.559 562 H N -1.203 117.877 119.070 0.017 0.000 2.559 562 H HA 0.361 4.918 4.556 0.001 0.000 0.273 562 H C 1.909 177.235 175.328 -0.004 0.000 1.000 562 H CA 0.673 56.727 56.048 0.008 0.000 1.195 562 H CB -0.072 29.697 29.762 0.012 0.000 1.368 562 H HN 0.445 nan 8.280 nan 0.000 0.592 563 I N -0.918 119.463 120.570 -0.314 0.000 3.673 563 I HA 0.438 4.608 4.170 0.001 0.000 0.281 563 I C 1.143 177.178 176.117 -0.136 0.000 1.182 563 I CA 0.462 61.639 61.300 -0.205 0.000 1.391 563 I CB 1.010 38.836 38.000 -0.289 0.000 1.383 563 I HN 0.512 nan 8.210 nan 0.000 0.456 564 G N -0.110 108.601 108.800 -0.148 0.000 2.352 564 G HA2 0.425 4.386 3.960 0.001 0.000 0.283 564 G HA3 0.425 4.386 3.960 0.001 0.000 0.283 564 G C -0.608 174.242 174.900 -0.083 0.000 1.308 564 G CA -0.075 44.975 45.100 -0.084 0.000 0.892 564 G HN 0.773 nan 8.290 nan 0.000 0.504 565 G N -2.703 106.068 108.800 -0.048 0.000 2.663 565 G HA2 0.355 4.316 3.960 0.001 0.000 0.686 565 G HA3 0.355 4.316 3.960 0.001 0.000 0.686 565 G C 0.400 175.308 174.900 0.013 0.000 1.246 565 G CA 0.581 45.664 45.100 -0.028 0.000 0.795 565 G HN 1.618 nan 8.290 nan 0.000 0.627 566 T N 0.325 114.894 114.554 0.025 0.000 3.015 566 T HA 0.660 5.010 4.350 0.001 0.000 0.250 566 T C 0.875 175.616 174.700 0.069 0.000 1.057 566 T CA 2.168 64.284 62.100 0.027 0.000 1.066 566 T CB -0.190 68.672 68.868 -0.011 0.000 0.959 566 T HN 2.223 nan 8.240 nan 0.000 0.488 567 A N 0.925 123.832 122.820 0.145 0.000 2.583 567 A HA 0.519 4.839 4.320 0.001 0.000 0.300 567 A C -1.919 175.902 177.584 0.395 0.000 0.966 567 A CA -1.093 51.092 52.037 0.247 0.000 0.673 567 A CB 0.116 19.126 19.000 0.017 0.000 1.297 567 A HN 0.276 nan 8.150 nan 0.000 0.418 568 F N -1.407 118.667 119.950 0.207 0.000 2.754 568 F HA 0.897 5.424 4.527 0.001 0.000 0.320 568 F C 0.111 176.057 175.800 0.242 0.000 1.156 568 F CA -0.586 57.516 58.000 0.171 0.000 0.950 568 F CB 1.227 40.275 39.000 0.080 0.000 1.388 568 F HN 0.853 nan 8.300 nan 0.000 0.485 569 T N 0.272 114.928 114.554 0.169 0.000 3.154 569 T HA 0.516 4.866 4.350 0.001 0.000 0.381 569 T C -2.672 171.995 174.700 -0.055 0.000 1.368 569 T CA -1.507 60.587 62.100 -0.010 0.000 1.155 569 T CB 0.186 69.108 68.868 0.089 0.000 1.120 569 T HN 0.593 nan 8.240 nan 0.000 0.570 570 P HA 0.365 nan 4.420 nan 0.000 0.272 570 P C -0.293 177.006 177.300 -0.002 0.000 1.240 570 P CA -0.622 62.449 63.100 -0.049 0.000 0.791 570 P CB 1.162 32.765 31.700 -0.160 0.000 0.978 571 I N 0.831 121.434 120.570 0.055 0.000 2.359 571 I HA 0.130 4.301 4.170 0.001 0.000 0.294 571 I C 0.447 176.688 176.117 0.208 0.000 0.987 571 I CA -1.172 60.197 61.300 0.114 0.000 1.225 571 I CB 1.661 39.719 38.000 0.097 0.000 1.366 571 I HN 0.029 nan 8.210 nan 0.000 0.466 572 V N 6.724 126.854 119.914 0.360 0.000 2.599 572 V HA -0.069 4.052 4.120 0.001 0.000 0.300 572 V C 0.614 176.785 176.094 0.128 0.000 1.034 572 V CA -0.039 62.353 62.300 0.153 0.000 1.115 572 V CB 0.102 31.942 31.823 0.028 0.000 0.934 572 V HN 0.640 nan 8.190 nan 0.000 0.485 573 N N 4.520 123.259 118.700 0.066 0.000 2.807 573 N HA 0.285 5.026 4.740 0.001 0.000 0.259 573 N C 0.272 175.808 175.510 0.044 0.000 1.149 573 N CA -0.046 53.040 53.050 0.059 0.000 1.042 573 N CB 1.071 39.584 38.487 0.044 0.000 1.367 573 N HN 0.829 nan 8.380 nan 0.000 0.516 574 A N 2.928 125.774 122.820 0.044 0.000 2.565 574 A HA 0.107 4.428 4.320 0.001 0.000 0.237 574 A C -0.852 176.748 177.584 0.027 0.000 1.053 574 A CA -0.498 51.551 52.037 0.020 0.000 0.755 574 A CB 0.105 19.115 19.000 0.016 0.000 0.980 574 A HN 0.415 nan 8.150 nan 0.000 0.506 575 P HA 0.146 nan 4.420 nan 0.000 0.263 575 P C -0.036 177.270 177.300 0.009 0.000 1.448 575 P CA -0.012 63.093 63.100 0.010 0.000 0.983 575 P CB 0.244 31.951 31.700 0.012 0.000 1.481 576 E N -0.458 119.756 120.200 0.023 0.000 2.410 576 E HA 0.124 4.475 4.350 0.001 0.000 0.255 576 E C 0.533 177.138 176.600 0.009 0.000 1.194 576 E CA -0.333 56.087 56.400 0.033 0.000 0.955 576 E CB 1.243 30.975 29.700 0.053 0.000 0.988 576 E HN -0.202 nan 8.360 nan 0.000 0.461 577 V N 0.259 120.185 119.914 0.020 0.000 3.556 577 V HA 0.340 4.461 4.120 0.001 0.000 0.287 577 V C -0.412 175.694 176.094 0.020 0.000 1.422 577 V CA 0.691 62.980 62.300 -0.019 0.000 1.038 577 V CB 0.607 32.392 31.823 -0.064 0.000 0.850 577 V HN 0.666 nan 8.190 nan 0.000 0.437 578 A N 0.085 122.957 122.820 0.086 0.000 2.612 578 A HA 0.824 5.144 4.320 0.001 0.000 0.293 578 A C -1.663 175.826 177.584 -0.159 0.000 1.075 578 A CA -0.377 51.718 52.037 0.096 0.000 0.680 578 A CB 1.988 21.190 19.000 0.337 0.000 1.279 578 A HN 0.199 nan 8.150 nan 0.000 0.411 579 I N 0.887 121.294 120.570 -0.272 0.000 2.692 579 I HA 0.548 4.718 4.170 0.001 0.000 0.293 579 I C -1.869 174.033 176.117 -0.359 0.000 1.200 579 I CA -0.825 60.202 61.300 -0.455 0.000 1.036 579 I CB 1.444 39.330 38.000 -0.190 0.000 1.258 579 I HN 0.702 nan 8.210 nan 0.000 0.421 580 L N 7.195 128.198 121.223 -0.367 0.000 2.282 580 L HA 0.666 5.007 4.340 0.001 0.000 0.288 580 L C 0.133 176.964 176.870 -0.064 0.000 1.033 580 L CA -0.362 54.431 54.840 -0.078 0.000 0.807 580 L CB 1.338 43.481 42.059 0.140 0.000 1.209 580 L HN 0.839 nan 8.230 nan 0.000 0.423 581 G N 3.953 112.662 108.800 -0.151 0.000 2.371 581 G HA2 0.564 4.525 3.960 0.001 0.000 0.326 581 G HA3 0.564 4.525 3.960 0.001 0.000 0.326 581 G C -1.180 173.766 174.900 0.077 0.000 1.127 581 G CA -0.292 44.701 45.100 -0.179 0.000 0.885 581 G HN 0.388 nan 8.290 nan 0.000 0.477 582 V N 1.356 121.461 119.914 0.318 0.000 2.588 582 V HA 0.612 4.733 4.120 0.001 0.000 0.304 582 V C 0.014 176.298 176.094 0.316 0.000 1.042 582 V CA -0.524 61.935 62.300 0.265 0.000 0.877 582 V CB 1.652 33.596 31.823 0.202 0.000 0.996 582 V HN 0.843 nan 8.190 nan 0.000 0.425 583 S N 2.257 118.101 115.700 0.239 0.000 2.788 583 S HA 0.515 4.986 4.470 0.001 0.000 0.291 583 S C -0.322 174.336 174.600 0.096 0.000 1.061 583 S CA -0.820 57.480 58.200 0.167 0.000 0.923 583 S CB 1.069 64.387 63.200 0.196 0.000 1.339 583 S HN 0.638 nan 8.310 nan 0.000 0.591 584 K N 1.205 121.638 120.400 0.056 0.000 2.322 584 K HA 0.505 4.826 4.320 0.001 0.000 0.283 584 K C -0.407 176.222 176.600 0.047 0.000 1.042 584 K CA -0.254 56.056 56.287 0.039 0.000 0.958 584 K CB 0.765 33.273 32.500 0.014 0.000 0.984 584 K HN 0.632 nan 8.250 nan 0.000 0.473 585 A N 2.611 125.459 122.820 0.048 0.000 2.354 585 A HA 0.409 4.730 4.320 0.001 0.000 0.269 585 A C -0.647 176.957 177.584 0.034 0.000 1.109 585 A CA -0.208 51.857 52.037 0.046 0.000 0.800 585 A CB 0.571 19.599 19.000 0.047 0.000 1.045 585 A HN 0.685 nan 8.150 nan 0.000 0.489 586 S N 0.609 116.327 115.700 0.031 0.000 2.588 586 S HA 0.556 5.027 4.470 0.001 0.000 0.275 586 S C -0.578 174.037 174.600 0.024 0.000 1.130 586 S CA -0.655 57.559 58.200 0.023 0.000 0.855 586 S CB 1.388 64.598 63.200 0.016 0.000 1.116 586 S HN 0.742 nan 8.310 nan 0.000 0.472 587 M N 2.968 122.580 119.600 0.020 0.000 2.200 587 M HA 0.321 4.802 4.480 0.001 0.000 0.355 587 M C -0.794 175.518 176.300 0.020 0.000 1.283 587 M CA 0.664 55.977 55.300 0.023 0.000 1.124 587 M CB 0.113 32.725 32.600 0.019 0.000 1.625 587 M HN 0.458 nan 8.290 nan 0.000 0.463 588 Q N 5.941 125.758 119.800 0.029 0.000 2.389 588 Q HA 0.592 4.933 4.340 0.001 0.000 0.277 588 Q C -2.655 173.373 176.000 0.047 0.000 1.082 588 Q CA -1.760 54.058 55.803 0.025 0.000 0.810 588 Q CB 1.902 30.659 28.738 0.032 0.000 1.374 588 Q HN 0.429 nan 8.270 nan 0.000 0.422 589 P HA 0.299 nan 4.420 nan 0.000 0.285 589 P C -0.722 176.713 177.300 0.225 0.000 1.259 589 P CA -0.307 62.853 63.100 0.100 0.000 0.794 589 P CB 1.124 32.787 31.700 -0.061 0.000 0.940 590 V N 4.382 124.516 119.914 0.367 0.000 2.638 590 V HA 0.252 4.372 4.120 0.001 0.000 0.306 590 V C -0.173 176.198 176.094 0.461 0.000 1.052 590 V CA -0.830 61.698 62.300 0.379 0.000 0.885 590 V CB 2.430 34.370 31.823 0.195 0.000 0.999 590 V HN 0.689 nan 8.190 nan 0.000 0.424 591 W N 5.782 127.205 121.300 0.204 0.000 2.303 591 W HA 0.150 4.811 4.660 0.001 0.000 0.318 591 W C 0.418 176.880 176.519 -0.095 0.000 1.362 591 W CA 0.028 57.281 57.345 -0.155 0.000 1.234 591 W CB 1.071 30.421 29.460 -0.183 0.000 1.248 591 W HN 0.900 nan 8.180 nan 0.000 0.546 592 D N 3.459 123.452 120.400 -0.678 0.000 2.388 592 D HA 0.146 4.786 4.640 0.001 0.000 0.221 592 D C 1.309 177.245 176.300 -0.607 0.000 1.133 592 D CA 0.424 54.142 54.000 -0.471 0.000 0.831 592 D CB 0.250 40.846 40.800 -0.339 0.000 0.962 592 D HN 0.721 nan 8.370 nan 0.000 0.502 593 G N 1.105 109.274 108.800 -1.051 0.000 2.258 593 G HA2 -0.340 3.620 3.960 0.001 0.000 0.233 593 G HA3 -0.340 3.620 3.960 0.001 0.000 0.233 593 G C 1.143 175.630 174.900 -0.689 0.000 1.006 593 G CA 0.552 45.321 45.100 -0.553 0.000 0.620 593 G HN 0.449 nan 8.290 nan 0.000 0.511 594 K N -0.427 119.312 120.400 -1.101 0.000 2.550 594 K HA 0.741 5.062 4.320 0.001 0.000 0.205 594 K C 0.656 176.657 176.600 -0.999 0.000 1.429 594 K CA 1.691 57.530 56.287 -0.747 0.000 0.997 594 K CB 0.856 33.125 32.500 -0.384 0.000 1.328 594 K HN 1.315 nan 8.250 nan 0.000 0.546 595 A N -0.549 121.534 122.820 -1.228 0.000 2.581 595 A HA 0.643 4.963 4.320 0.001 0.000 0.290 595 A C -1.660 175.551 177.584 -0.621 0.000 1.119 595 A CA -0.702 50.900 52.037 -0.725 0.000 0.670 595 A CB 0.408 19.252 19.000 -0.260 0.000 1.280 595 A HN 0.007 nan 8.150 nan 0.000 0.425 596 F N 1.027 120.991 119.950 0.023 0.000 2.411 596 F HA 0.550 5.078 4.527 0.000 0.000 0.355 596 F C 0.630 176.443 175.800 0.022 0.000 1.117 596 F CA 0.034 58.096 58.000 0.104 0.000 1.139 596 F CB 1.624 40.742 39.000 0.197 0.000 1.120 596 F HN 0.429 nan 8.300 nan 0.000 0.493 597 Q N 5.435 125.338 119.800 0.172 0.000 2.222 597 Q HA 0.371 4.712 4.340 0.001 0.000 0.252 597 Q C -2.476 173.594 176.000 0.116 0.000 0.926 597 Q CA -2.650 53.208 55.803 0.091 0.000 0.899 597 Q CB 1.202 29.954 28.738 0.023 0.000 1.250 597 Q HN 0.206 nan 8.270 nan 0.000 0.441 598 P HA 0.270 nan 4.420 nan 0.000 0.287 598 P C -0.803 176.528 177.300 0.052 0.000 1.307 598 P CA -0.455 62.684 63.100 0.064 0.000 0.777 598 P CB 0.923 32.651 31.700 0.046 0.000 0.883 599 R N 2.614 123.148 120.500 0.057 0.000 2.711 599 R HA 0.512 4.853 4.340 0.001 0.000 0.284 599 R C -0.422 175.904 176.300 0.043 0.000 0.968 599 R CA -1.479 54.650 56.100 0.048 0.000 0.924 599 R CB 0.837 31.170 30.300 0.054 0.000 1.162 599 R HN 0.425 nan 8.270 nan 0.000 0.465 600 L N 2.853 124.099 121.223 0.038 0.000 2.281 600 L HA 0.398 4.739 4.340 0.001 0.000 0.285 600 L C -0.697 176.198 176.870 0.041 0.000 1.074 600 L CA 0.488 55.350 54.840 0.037 0.000 0.817 600 L CB 0.386 42.466 42.059 0.035 0.000 1.168 600 L HN 0.394 nan 8.230 nan 0.000 0.434 601 M N 6.451 126.077 119.600 0.043 0.000 2.253 601 M HA 0.310 4.791 4.480 0.001 0.000 0.314 601 M C -1.095 175.237 176.300 0.053 0.000 1.019 601 M CA -0.768 54.562 55.300 0.049 0.000 0.932 601 M CB 1.638 34.268 32.600 0.050 0.000 1.606 601 M HN 0.461 nan 8.290 nan 0.000 0.430 602 L N 7.085 128.343 121.223 0.060 0.000 2.265 602 L HA 0.535 4.876 4.340 0.001 0.000 0.288 602 L C -2.438 174.483 176.870 0.085 0.000 1.058 602 L CA -1.343 53.539 54.840 0.071 0.000 0.809 602 L CB 0.949 43.051 42.059 0.072 0.000 1.179 602 L HN 0.335 nan 8.230 nan 0.000 0.429 603 P HA 0.355 nan 4.420 nan 0.000 0.280 603 P C -1.245 176.144 177.300 0.149 0.000 1.244 603 P CA -0.082 63.089 63.100 0.119 0.000 0.784 603 P CB 0.859 32.626 31.700 0.113 0.000 0.913 604 L N 1.928 123.248 121.223 0.163 0.000 2.370 604 L HA 0.601 4.942 4.340 0.001 0.000 0.266 604 L C -0.205 176.759 176.870 0.157 0.000 1.002 604 L CA -0.414 54.515 54.840 0.149 0.000 0.818 604 L CB 2.235 44.373 42.059 0.132 0.000 1.325 604 L HN 0.205 nan 8.230 nan 0.000 0.418 605 S N 2.970 118.700 115.700 0.048 0.000 2.789 605 S HA 0.403 4.874 4.470 0.001 0.000 0.286 605 S C -0.903 173.598 174.600 -0.165 0.000 1.153 605 S CA -0.381 57.767 58.200 -0.087 0.000 1.084 605 S CB 1.454 64.564 63.200 -0.150 0.000 1.036 605 S HN 0.411 nan 8.310 nan 0.000 0.484 606 L N 3.773 124.929 121.223 -0.112 0.000 2.268 606 L HA 0.517 4.858 4.340 0.001 0.000 0.289 606 L C -0.118 176.733 176.870 -0.032 0.000 1.064 606 L CA 0.403 55.229 54.840 -0.023 0.000 0.824 606 L CB 0.488 42.600 42.059 0.088 0.000 1.202 606 L HN 0.506 nan 8.230 nan 0.000 0.433 607 S N 4.384 120.044 115.700 -0.066 0.000 2.562 607 S HA 0.609 5.079 4.470 0.001 0.000 0.275 607 S C -0.842 173.815 174.600 0.094 0.000 1.281 607 S CA -0.236 57.941 58.200 -0.040 0.000 1.045 607 S CB 0.678 63.869 63.200 -0.015 0.000 0.962 607 S HN 0.568 nan 8.310 nan 0.000 0.503 608 Y N -0.822 119.437 120.300 -0.067 0.000 2.638 608 Y HA 0.637 5.188 4.550 0.001 0.000 0.339 608 Y C -0.745 175.060 175.900 -0.160 0.000 1.084 608 Y CA -1.764 56.276 58.100 -0.100 0.000 1.068 608 Y CB 0.482 38.879 38.460 -0.105 0.000 1.294 608 Y HN 0.397 nan 8.280 nan 0.000 0.480 609 D N 0.619 121.036 120.400 0.028 0.000 2.365 609 D HA 0.065 4.706 4.640 0.001 0.000 0.237 609 D C 0.666 177.017 176.300 0.084 0.000 1.190 609 D CA 0.208 54.155 54.000 -0.089 0.000 0.867 609 D CB 0.207 40.941 40.800 -0.109 0.000 1.050 609 D HN 0.790 nan 8.370 nan 0.000 0.491 610 H N 4.773 123.798 119.070 -0.075 0.000 2.489 610 H HA -0.016 4.541 4.556 0.001 0.000 0.293 610 H C 1.429 176.751 175.328 -0.009 0.000 1.066 610 H CA 1.224 57.293 56.048 0.034 0.000 1.305 610 H CB 0.411 30.132 29.762 -0.069 0.000 1.386 610 H HN 0.457 nan 8.280 nan 0.000 0.551 611 R N -0.867 119.649 120.500 0.028 0.000 2.105 611 R HA -0.086 4.255 4.340 0.001 0.000 0.239 611 R C 2.267 178.543 176.300 -0.038 0.000 1.135 611 R CA 1.598 57.670 56.100 -0.047 0.000 0.967 611 R CB 0.043 30.302 30.300 -0.069 0.000 0.861 611 R HN 0.171 nan 8.270 nan 0.000 0.442 612 V N 0.171 120.063 119.914 -0.036 0.000 2.581 612 V HA 0.077 4.198 4.120 0.001 0.000 0.240 612 V C 0.828 176.853 176.094 -0.115 0.000 1.054 612 V CA 0.661 62.909 62.300 -0.086 0.000 1.076 612 V CB 0.129 31.880 31.823 -0.120 0.000 0.748 612 V HN 0.062 nan 8.190 nan 0.000 0.474 613 I N 2.308 122.817 120.570 -0.102 0.000 2.354 613 I HA 0.297 4.468 4.170 0.001 0.000 0.292 613 I C 0.051 176.159 176.117 -0.015 0.000 0.989 613 I CA -0.237 60.919 61.300 -0.241 0.000 1.188 613 I CB 1.315 38.946 38.000 -0.615 0.000 1.342 613 I HN 0.353 nan 8.210 nan 0.000 0.457 614 N N 4.835 123.521 118.700 -0.023 0.000 2.434 614 N HA 0.210 4.950 4.740 0.001 0.000 0.266 614 N C 1.025 176.509 175.510 -0.044 0.000 1.223 614 N CA -0.248 52.886 53.050 0.141 0.000 0.972 614 N CB 0.576 39.132 38.487 0.114 0.000 1.207 614 N HN 0.638 nan 8.380 nan 0.000 0.525 615 G N -0.213 108.630 108.800 0.072 0.000 2.446 615 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 615 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 615 G C 1.407 176.303 174.900 -0.006 0.000 1.168 615 G CA 1.590 46.707 45.100 0.029 0.000 0.771 615 G HN 0.772 nan 8.290 nan 0.000 0.551 616 A N 0.890 123.723 122.820 0.022 0.000 1.972 616 A HA 0.323 4.644 4.320 0.001 0.000 0.219 616 A C 2.760 180.353 177.584 0.016 0.000 1.169 616 A CA 2.110 54.161 52.037 0.022 0.000 0.635 616 A CB -0.580 18.438 19.000 0.030 0.000 0.810 616 A HN 0.768 nan 8.150 nan 0.000 0.446 617 A N -0.158 122.659 122.820 -0.005 0.000 1.898 617 A HA 0.238 4.558 4.320 0.001 0.000 0.216 617 A C 2.466 180.127 177.584 0.129 0.000 1.181 617 A CA 1.777 53.850 52.037 0.060 0.000 0.620 617 A CB -0.900 18.103 19.000 0.005 0.000 0.819 617 A HN 0.989 nan 8.150 nan 0.000 0.442 618 A N -0.237 122.543 122.820 -0.067 0.000 1.969 618 A HA 0.231 4.552 4.320 0.001 0.000 0.218 618 A C 2.405 180.006 177.584 0.028 0.000 1.169 618 A CA 1.811 53.804 52.037 -0.073 0.000 0.635 618 A CB -0.779 17.841 19.000 -0.633 0.000 0.810 618 A HN 0.974 nan 8.150 nan 0.000 0.445 619 A N -0.540 122.296 122.820 0.026 0.000 1.968 619 A HA -0.055 4.265 4.320 0.001 0.000 0.217 619 A C 2.191 179.811 177.584 0.060 0.000 1.169 619 A CA 1.422 53.493 52.037 0.056 0.000 0.638 619 A CB -0.393 18.638 19.000 0.052 0.000 0.812 619 A HN 0.522 nan 8.150 nan 0.000 0.446 620 R N -1.760 118.777 120.500 0.062 0.000 2.075 620 R HA -0.088 4.253 4.340 0.001 0.000 0.232 620 R C 1.895 178.221 176.300 0.043 0.000 1.126 620 R CA 1.584 57.713 56.100 0.048 0.000 0.963 620 R CB -0.380 29.955 30.300 0.058 0.000 0.858 620 R HN 0.506 nan 8.270 nan 0.000 0.435 621 F N 1.096 120.966 119.950 -0.134 0.000 2.102 621 F HA -0.200 4.328 4.527 0.001 0.000 0.298 621 F C 2.318 178.008 175.800 -0.183 0.000 1.105 621 F CA 2.153 59.981 58.000 -0.285 0.000 1.239 621 F CB -0.445 38.148 39.000 -0.679 0.000 0.991 621 F HN 0.090 nan 8.300 nan 0.000 0.474 622 T N -1.942 112.713 114.554 0.168 0.000 2.951 622 T HA -0.128 4.222 4.350 0.001 0.000 0.268 622 T C 2.083 176.785 174.700 0.004 0.000 1.073 622 T CA 1.004 63.163 62.100 0.099 0.000 1.134 622 T CB -0.397 68.554 68.868 0.138 0.000 0.884 622 T HN 0.222 nan 8.240 nan 0.000 0.479 623 K N 0.933 121.334 120.400 0.001 0.000 2.001 623 K HA -0.057 4.264 4.320 0.001 0.000 0.208 623 K C 2.602 179.167 176.600 -0.058 0.000 1.048 623 K CA 0.719 56.999 56.287 -0.011 0.000 0.932 623 K CB -0.131 32.371 32.500 0.004 0.000 0.715 623 K HN 0.132 nan 8.250 nan 0.000 0.437 624 R N 0.989 121.425 120.500 -0.107 0.000 2.091 624 R HA -0.148 4.193 4.340 0.001 0.000 0.238 624 R C 2.369 178.559 176.300 -0.184 0.000 1.136 624 R CA 0.905 56.919 56.100 -0.143 0.000 0.959 624 R CB -1.012 29.171 30.300 -0.195 0.000 0.856 624 R HN 0.251 nan 8.270 nan 0.000 0.437 625 L N 0.388 121.449 121.223 -0.271 0.000 2.046 625 L HA -0.032 4.308 4.340 0.001 0.000 0.208 625 L C 2.114 178.917 176.870 -0.111 0.000 1.077 625 L CA 2.244 56.939 54.840 -0.242 0.000 0.747 625 L CB -1.059 40.833 42.059 -0.279 0.000 0.896 625 L HN 0.225 nan 8.230 nan 0.000 0.432 626 G N -1.219 107.542 108.800 -0.066 0.000 2.422 626 G HA2 -0.260 3.701 3.960 0.001 0.000 0.218 626 G HA3 -0.260 3.701 3.960 0.001 0.000 0.218 626 G C 1.245 176.123 174.900 -0.037 0.000 1.146 626 G CA 0.886 45.971 45.100 -0.025 0.000 0.769 626 G HN 0.423 nan 8.290 nan 0.000 0.547 627 D N 0.441 120.809 120.400 -0.054 0.000 2.103 627 D HA -0.019 4.621 4.640 0.001 0.000 0.199 627 D C 2.703 178.957 176.300 -0.076 0.000 0.978 627 D CA 0.382 54.349 54.000 -0.055 0.000 0.829 627 D CB -0.303 40.464 40.800 -0.054 0.000 0.981 627 D HN 0.279 nan 8.370 nan 0.000 0.464 628 L N 0.370 121.532 121.223 -0.101 0.000 2.046 628 L HA -0.117 4.223 4.340 0.001 0.000 0.208 628 L C 2.509 179.314 176.870 -0.110 0.000 1.077 628 L CA 0.696 55.458 54.840 -0.130 0.000 0.747 628 L CB -0.331 41.636 42.059 -0.153 0.000 0.896 628 L HN 0.038 nan 8.230 nan 0.000 0.432 629 L N -0.540 120.637 121.223 -0.077 0.000 2.201 629 L HA -0.127 4.214 4.340 0.001 0.000 0.212 629 L C 2.758 179.602 176.870 -0.043 0.000 1.105 629 L CA 0.837 55.646 54.840 -0.050 0.000 0.775 629 L CB -0.649 41.398 42.059 -0.019 0.000 0.913 629 L HN 0.238 nan 8.230 nan 0.000 0.440 630 A N -1.334 121.461 122.820 -0.041 0.000 2.014 630 A HA -0.130 4.191 4.320 0.001 0.000 0.218 630 A C 0.628 178.180 177.584 -0.052 0.000 1.163 630 A CA 1.129 53.146 52.037 -0.032 0.000 0.652 630 A CB -0.065 18.921 19.000 -0.023 0.000 0.808 630 A HN 0.314 nan 8.150 nan 0.000 0.449 631 D N -1.462 118.891 120.400 -0.079 0.000 2.381 631 D HA 0.259 4.899 4.640 0.001 0.000 0.245 631 D C 0.162 176.373 176.300 -0.149 0.000 1.297 631 D CA -0.487 53.450 54.000 -0.105 0.000 0.931 631 D CB 0.376 41.121 40.800 -0.091 0.000 1.334 631 D HN 0.005 nan 8.370 nan 0.000 0.535 632 I N 2.404 122.866 120.570 -0.180 0.000 2.850 632 I HA -0.074 4.096 4.170 0.001 0.000 0.266 632 I C 1.843 177.814 176.117 -0.243 0.000 1.257 632 I CA 1.115 62.284 61.300 -0.219 0.000 1.465 632 I CB 0.056 37.914 38.000 -0.238 0.000 1.091 632 I HN 0.219 nan 8.210 nan 0.000 0.467 633 R N 0.074 120.443 120.500 -0.218 0.000 2.280 633 R HA 0.031 4.371 4.340 0.001 0.000 0.207 633 R C 2.129 178.317 176.300 -0.188 0.000 1.043 633 R CA 0.834 56.819 56.100 -0.193 0.000 1.006 633 R CB -0.366 29.842 30.300 -0.153 0.000 0.885 633 R HN 0.414 nan 8.270 nan 0.000 0.467 634 A N 1.036 123.731 122.820 -0.208 0.000 2.066 634 A HA -0.042 4.279 4.320 0.001 0.000 0.218 634 A C 1.982 179.347 177.584 -0.364 0.000 1.157 634 A CA 0.674 52.581 52.037 -0.217 0.000 0.670 634 A CB -0.262 18.627 19.000 -0.186 0.000 0.804 634 A HN 0.185 nan 8.150 nan 0.000 0.453 635 I N -0.564 119.720 120.570 -0.475 0.000 2.454 635 I HA -0.217 3.954 4.170 0.001 0.000 0.254 635 I C 1.813 177.713 176.117 -0.363 0.000 1.156 635 I CA 0.604 61.488 61.300 -0.693 0.000 1.433 635 I CB -0.078 37.632 38.000 -0.482 0.000 1.082 635 I HN 0.212 nan 8.210 nan 0.000 0.432 636 L N 0.299 121.394 121.223 -0.215 0.000 2.362 636 L HA 0.001 4.342 4.340 0.001 0.000 0.219 636 L C 0.976 177.811 176.870 -0.058 0.000 1.134 636 L CA 1.331 56.105 54.840 -0.109 0.000 0.807 636 L CB -1.034 40.966 42.059 -0.098 0.000 0.927 636 L HN 0.206 nan 8.230 nan 0.000 0.447 637 L N 0.000 121.187 121.223 -0.059 0.000 2.949 637 L HA 0.000 4.341 4.340 0.001 0.000 0.249 637 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 637 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 637 L HN 0.000 nan 8.230 nan 0.000 0.502