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 1nsf_1_A DATA FIRST_RESID 489 DATA SEQUENCE KPAFGTNQED YASYIMNGII KWGDPVTRVL DDGELLVQQT KNSDRTPLVS DATA SEQUENCE VLLEGPPHSG KTALAAKIAE ESNFPFIKIC SPDKMIGFSE TAKCQAMKKI DATA SEQUENCE FDDAYKSQLS CVVVDDIERL LDYVPIGPRF SNLVLQALLV LLKKAPPQGR DATA SEQUENCE KLLIIGTTSR KDVLQEMEML NAFSTTIHVP NIATGEQLLE ALELLGNFKD DATA SEQUENCE KERTTIAQQV KGKKVWIGIK KLLMLIEMSL QMDPEYRVRK FLALLRE 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 489 K HA 0.000 nan 4.320 nan 0.000 0.191 489 K C 0.000 176.626 176.600 0.044 0.000 0.988 489 K CA 0.000 56.311 56.287 0.040 0.000 0.838 489 K CB 0.000 32.531 32.500 0.052 0.000 1.064 490 P HA 0.372 nan 4.420 nan 0.000 0.275 490 P C -0.539 176.808 177.300 0.079 0.000 1.266 490 P CA -0.673 62.454 63.100 0.046 0.000 0.793 490 P CB 0.556 32.270 31.700 0.023 0.000 1.074 491 A N 0.289 123.160 122.820 0.085 0.000 2.466 491 A HA 0.136 4.461 4.320 0.008 0.000 0.238 491 A C 0.112 177.793 177.584 0.162 0.000 1.074 491 A CA -0.429 51.681 52.037 0.123 0.000 0.774 491 A CB -0.595 18.470 19.000 0.108 0.000 1.015 491 A HN 0.538 nan 8.150 nan 0.000 0.498 492 F N 1.738 121.720 119.950 0.053 0.000 2.623 492 F HA 0.330 4.862 4.527 0.008 0.000 0.383 492 F C 1.524 177.362 175.800 0.064 0.000 1.077 492 F CA 1.357 59.388 58.000 0.051 0.000 1.268 492 F CB 0.127 39.146 39.000 0.032 0.000 1.053 492 F HN 1.256 nan 8.300 nan 0.000 0.571 493 G N 3.308 111.736 108.800 -0.619 0.000 2.187 493 G HA2 -0.241 3.724 3.960 0.008 0.000 0.261 493 G HA3 -0.241 3.724 3.960 0.008 0.000 0.261 493 G C 0.095 174.999 174.900 0.007 0.000 1.000 493 G CA 0.643 45.501 45.100 -0.404 0.000 0.718 493 G HN 1.301 nan 8.290 nan 0.000 0.519 494 T N -3.330 111.311 114.554 0.145 0.000 2.887 494 T HA 0.701 5.056 4.350 0.008 0.000 0.292 494 T C -0.802 174.001 174.700 0.171 0.000 1.087 494 T CA -0.261 61.966 62.100 0.213 0.000 1.009 494 T CB 2.697 71.629 68.868 0.106 0.000 1.203 494 T HN 0.949 nan 8.240 nan 0.000 0.518 495 N N -0.115 118.547 118.700 -0.063 0.000 3.186 495 N HA 0.202 4.947 4.740 0.008 0.000 0.230 495 N C -2.009 173.343 175.510 -0.263 0.000 1.062 495 N CA -0.309 52.566 53.050 -0.292 0.000 1.084 495 N CB 1.708 39.690 38.487 -0.842 0.000 1.662 495 N HN 0.732 nan 8.380 nan 0.000 0.627 496 Q N 1.449 121.149 119.800 -0.167 0.000 2.333 496 Q HA 0.330 4.675 4.340 0.008 0.000 0.265 496 Q C -0.953 174.932 176.000 -0.192 0.000 0.989 496 Q CA -0.799 54.936 55.803 -0.113 0.000 0.842 496 Q CB 2.052 30.776 28.738 -0.024 0.000 1.262 496 Q HN 0.494 nan 8.270 nan 0.000 0.451 497 E N 1.436 121.440 120.200 -0.327 0.000 2.349 497 E HA 0.047 4.401 4.350 0.008 0.000 0.262 497 E C -1.143 175.147 176.600 -0.516 0.000 1.088 497 E CA -0.357 55.728 56.400 -0.525 0.000 0.899 497 E CB 0.880 30.070 29.700 -0.851 0.000 1.044 497 E HN 0.421 nan 8.360 nan 0.000 0.420 498 D N 2.419 122.630 120.400 -0.314 0.000 2.500 498 D HA 0.087 4.732 4.640 0.008 0.000 0.219 498 D C -0.258 176.009 176.300 -0.055 0.000 1.137 498 D CA -0.084 53.844 54.000 -0.119 0.000 0.946 498 D CB -0.303 40.476 40.800 -0.034 0.000 1.022 498 D HN 0.451 nan 8.370 nan 0.000 0.518 499 Y N 2.166 122.520 120.300 0.090 0.000 2.497 499 Y HA -0.033 4.522 4.550 0.008 0.000 0.292 499 Y C 2.395 178.361 175.900 0.110 0.000 1.137 499 Y CA 0.654 58.826 58.100 0.119 0.000 1.285 499 Y CB -0.330 38.152 38.460 0.036 0.000 0.991 499 Y HN 0.506 nan 8.280 nan 0.000 0.556 500 A N 0.170 123.100 122.820 0.182 0.000 1.940 500 A HA -0.236 4.089 4.320 0.008 0.000 0.219 500 A C 2.410 180.011 177.584 0.029 0.000 1.176 500 A CA 2.090 54.181 52.037 0.091 0.000 0.631 500 A CB -1.022 18.008 19.000 0.049 0.000 0.814 500 A HN 0.487 nan 8.150 nan 0.000 0.446 501 S N -1.927 113.751 115.700 -0.037 0.000 2.461 501 S HA -0.061 4.414 4.470 0.008 0.000 0.228 501 S C 1.493 175.906 174.600 -0.311 0.000 1.005 501 S CA 1.017 59.090 58.200 -0.213 0.000 0.942 501 S CB -0.626 62.359 63.200 -0.360 0.000 0.776 501 S HN 0.600 nan 8.310 nan 0.000 0.514 502 Y N 0.853 121.153 120.300 -0.001 0.000 2.462 502 Y HA 0.515 5.069 4.550 0.008 0.000 0.261 502 Y C 0.815 176.732 175.900 0.029 0.000 1.146 502 Y CA -0.307 57.797 58.100 0.008 0.000 1.283 502 Y CB 0.301 38.762 38.460 0.002 0.000 1.090 502 Y HN 0.235 nan 8.280 nan 0.000 0.526 503 I N 1.022 121.684 120.570 0.154 0.000 2.931 503 I HA 0.079 4.254 4.170 0.008 0.000 0.322 503 I C 1.045 177.198 176.117 0.059 0.000 1.446 503 I CA 0.005 61.369 61.300 0.106 0.000 0.825 503 I CB 0.455 38.525 38.000 0.116 0.000 2.195 503 I HN 0.177 nan 8.210 nan 0.000 0.608 504 M N -0.917 118.699 119.600 0.027 0.000 2.374 504 M HA 0.070 4.555 4.480 0.008 0.000 0.264 504 M C 0.235 176.540 176.300 0.008 0.000 1.067 504 M CA 1.807 57.111 55.300 0.005 0.000 1.103 504 M CB -0.051 32.535 32.600 -0.022 0.000 1.402 504 M HN 0.204 nan 8.290 nan 0.000 0.444 505 N N 1.438 120.148 118.700 0.016 0.000 2.480 505 N HA 0.313 5.057 4.740 0.008 0.000 0.281 505 N C 0.375 175.902 175.510 0.029 0.000 1.381 505 N CA 0.756 53.816 53.050 0.016 0.000 0.903 505 N CB 1.023 39.517 38.487 0.011 0.000 1.274 505 N HN 0.617 nan 8.380 nan 0.000 0.505 506 G N 1.216 110.034 108.800 0.030 0.000 2.641 506 G HA2 -0.253 3.711 3.960 0.008 0.000 0.254 506 G HA3 -0.253 3.711 3.960 0.008 0.000 0.254 506 G C -0.597 174.327 174.900 0.041 0.000 1.315 506 G CA -0.477 44.641 45.100 0.031 0.000 0.907 506 G HN 0.211 nan 8.290 nan 0.000 0.572 507 I N 1.427 122.016 120.570 0.032 0.000 2.563 507 I HA 0.317 4.492 4.170 0.008 0.000 0.276 507 I C 0.781 176.917 176.117 0.031 0.000 1.074 507 I CA -0.424 60.897 61.300 0.034 0.000 1.124 507 I CB 0.585 38.586 38.000 0.001 0.000 1.225 507 I HN 0.737 nan 8.210 nan 0.000 0.482 508 I N 2.591 123.209 120.570 0.080 0.000 2.472 508 I HA 0.422 4.596 4.170 0.008 0.000 0.290 508 I C 0.367 176.506 176.117 0.037 0.000 1.016 508 I CA -0.590 60.759 61.300 0.082 0.000 1.348 508 I CB 1.052 39.135 38.000 0.139 0.000 1.417 508 I HN 0.197 nan 8.210 nan 0.000 0.521 509 K N 7.937 128.324 120.400 -0.021 0.000 2.307 509 K HA 0.091 4.415 4.320 0.008 0.000 0.240 509 K C 0.666 177.225 176.600 -0.069 0.000 1.214 509 K CA -0.126 56.081 56.287 -0.133 0.000 1.149 509 K CB -0.152 32.286 32.500 -0.103 0.000 1.668 509 K HN 0.872 nan 8.250 nan 0.000 0.314 510 W N 0.586 121.887 121.300 0.001 0.000 2.678 510 W HA 0.126 4.791 4.660 0.008 0.000 0.256 510 W C 0.025 176.549 176.519 0.008 0.000 1.280 510 W CA -0.112 57.237 57.345 0.007 0.000 1.345 510 W CB 0.105 29.571 29.460 0.009 0.000 1.118 510 W HN 0.255 nan 8.180 nan 0.000 0.629 511 G N 0.103 108.684 108.800 -0.365 0.000 2.523 511 G HA2 0.045 4.010 3.960 0.008 0.000 0.291 511 G HA3 0.045 4.010 3.960 0.008 0.000 0.291 511 G C -0.158 174.486 174.900 -0.427 0.000 1.450 511 G CA -0.345 44.592 45.100 -0.271 0.000 0.790 511 G HN -0.171 nan 8.290 nan 0.000 0.496 512 D N 0.261 120.531 120.400 -0.217 0.000 2.158 512 D HA -0.091 4.554 4.640 0.008 0.000 0.197 512 D C -0.131 176.031 176.300 -0.230 0.000 0.995 512 D CA 1.688 55.581 54.000 -0.178 0.000 0.846 512 D CB -0.428 40.323 40.800 -0.081 0.000 0.941 512 D HN 0.267 nan 8.370 nan 0.000 0.456 513 P HA -0.086 nan 4.420 nan 0.000 0.219 513 P C 1.872 178.994 177.300 -0.297 0.000 1.146 513 P CA 0.672 63.640 63.100 -0.220 0.000 0.808 513 P CB 0.079 31.707 31.700 -0.120 0.000 0.779 514 V N 0.457 120.053 119.914 -0.530 0.000 2.295 514 V HA -0.192 3.933 4.120 0.008 0.000 0.246 514 V C 2.637 178.582 176.094 -0.248 0.000 1.049 514 V CA 2.579 64.621 62.300 -0.429 0.000 1.024 514 V CB -1.900 29.561 31.823 -0.604 0.000 0.648 514 V HN 0.181 nan 8.190 nan 0.000 0.447 515 T N -0.328 114.088 114.554 -0.231 0.000 2.821 515 T HA -0.205 4.150 4.350 0.008 0.000 0.267 515 T C 2.029 176.662 174.700 -0.110 0.000 1.046 515 T CA 1.665 63.677 62.100 -0.147 0.000 1.139 515 T CB -0.263 68.529 68.868 -0.127 0.000 0.871 515 T HN 0.421 nan 8.240 nan 0.000 0.454 516 R N 0.783 121.218 120.500 -0.110 0.000 2.081 516 R HA -0.088 4.257 4.340 0.008 0.000 0.235 516 R C 2.240 178.504 176.300 -0.061 0.000 1.131 516 R CA 1.261 57.319 56.100 -0.070 0.000 0.960 516 R CB -0.528 29.739 30.300 -0.055 0.000 0.856 516 R HN 0.234 nan 8.270 nan 0.000 0.436 517 V N 1.463 121.332 119.914 -0.075 0.000 2.295 517 V HA -0.247 3.878 4.120 0.008 0.000 0.246 517 V C 2.418 178.476 176.094 -0.060 0.000 1.049 517 V CA 1.762 64.026 62.300 -0.060 0.000 1.024 517 V CB -0.402 31.382 31.823 -0.066 0.000 0.648 517 V HN 0.340 nan 8.190 nan 0.000 0.447 518 L N -0.267 120.911 121.223 -0.074 0.000 2.046 518 L HA -0.174 4.171 4.340 0.008 0.000 0.208 518 L C 2.383 179.217 176.870 -0.061 0.000 1.077 518 L CA 1.518 56.315 54.840 -0.070 0.000 0.747 518 L CB -0.760 41.251 42.059 -0.080 0.000 0.896 518 L HN 0.353 nan 8.230 nan 0.000 0.432 519 D N 0.001 120.367 120.400 -0.057 0.000 2.117 519 D HA -0.167 4.478 4.640 0.008 0.000 0.198 519 D C 1.779 178.059 176.300 -0.033 0.000 0.982 519 D CA 1.165 55.138 54.000 -0.044 0.000 0.828 519 D CB -0.208 40.568 40.800 -0.041 0.000 0.967 519 D HN 0.299 nan 8.370 nan 0.000 0.464 520 D N 0.297 120.678 120.400 -0.031 0.000 2.144 520 D HA -0.094 4.550 4.640 0.008 0.000 0.199 520 D C 2.134 178.422 176.300 -0.019 0.000 0.984 520 D CA 1.144 55.133 54.000 -0.019 0.000 0.834 520 D CB -0.485 40.306 40.800 -0.014 0.000 0.955 520 D HN 0.261 nan 8.370 nan 0.000 0.465 521 G N 1.455 110.236 108.800 -0.032 0.000 2.418 521 G HA2 -0.273 3.692 3.960 0.008 0.000 0.217 521 G HA3 -0.273 3.692 3.960 0.008 0.000 0.217 521 G C 1.441 176.314 174.900 -0.045 0.000 1.158 521 G CA 0.977 46.054 45.100 -0.038 0.000 0.771 521 G HN 0.464 nan 8.290 nan 0.000 0.545 522 E N 0.351 120.522 120.200 -0.048 0.000 2.150 522 E HA -0.024 4.330 4.350 0.008 0.000 0.193 522 E C 2.340 178.928 176.600 -0.020 0.000 0.985 522 E CA 0.503 56.874 56.400 -0.047 0.000 0.814 522 E CB -0.410 29.262 29.700 -0.046 0.000 0.752 522 E HN 0.441 nan 8.360 nan 0.000 0.466 523 L N 0.620 121.837 121.223 -0.010 0.000 2.093 523 L HA -0.113 4.232 4.340 0.008 0.000 0.208 523 L C 2.568 179.451 176.870 0.020 0.000 1.085 523 L CA 0.813 55.656 54.840 0.006 0.000 0.755 523 L CB -0.284 41.778 42.059 0.005 0.000 0.904 523 L HN 0.185 nan 8.230 nan 0.000 0.435 524 L N -1.341 119.892 121.223 0.018 0.000 2.156 524 L HA -0.137 4.208 4.340 0.008 0.000 0.208 524 L C 2.458 179.362 176.870 0.057 0.000 1.095 524 L CA 0.481 55.344 54.840 0.038 0.000 0.770 524 L CB -0.423 41.657 42.059 0.034 0.000 0.914 524 L HN 0.033 nan 8.230 nan 0.000 0.439 525 V N -0.187 119.740 119.914 0.021 0.000 2.358 525 V HA -0.318 3.806 4.120 0.008 0.000 0.246 525 V C 2.497 178.674 176.094 0.137 0.000 1.047 525 V CA 1.919 64.239 62.300 0.033 0.000 1.035 525 V CB -0.463 31.285 31.823 -0.126 0.000 0.658 525 V HN 0.533 nan 8.190 nan 0.000 0.452 526 Q N -0.195 119.653 119.800 0.079 0.000 2.061 526 Q HA -0.311 4.034 4.340 0.008 0.000 0.204 526 Q C 2.387 178.440 176.000 0.087 0.000 0.984 526 Q CA 2.324 58.177 55.803 0.083 0.000 0.846 526 Q CB -0.203 28.562 28.738 0.046 0.000 0.902 526 Q HN 0.725 nan 8.270 nan 0.000 0.421 527 Q N -0.636 119.209 119.800 0.074 0.000 2.096 527 Q HA -0.166 4.179 4.340 0.008 0.000 0.204 527 Q C 1.841 177.890 176.000 0.082 0.000 0.982 527 Q CA 2.086 57.929 55.803 0.066 0.000 0.850 527 Q CB -0.026 28.747 28.738 0.057 0.000 0.901 527 Q HN 0.429 nan 8.270 nan 0.000 0.422 528 T N 0.829 115.457 114.554 0.123 0.000 2.708 528 T HA -0.185 4.170 4.350 0.008 0.000 0.266 528 T C 1.680 176.441 174.700 0.102 0.000 1.037 528 T CA 1.678 63.862 62.100 0.141 0.000 1.146 528 T CB -0.198 68.819 68.868 0.248 0.000 0.865 528 T HN 0.315 nan 8.240 nan 0.000 0.435 529 K N 0.923 121.409 120.400 0.145 0.000 2.097 529 K HA -0.000 4.324 4.320 0.008 0.000 0.205 529 K C 1.772 178.386 176.600 0.023 0.000 1.050 529 K CA 1.350 57.667 56.287 0.050 0.000 0.938 529 K CB -0.075 32.504 32.500 0.132 0.000 0.718 529 K HN 0.401 nan 8.250 nan 0.000 0.442 530 N N -0.298 118.428 118.700 0.043 0.000 2.356 530 N HA -0.035 4.710 4.740 0.008 0.000 0.178 530 N C -0.122 175.399 175.510 0.019 0.000 1.075 530 N CA -0.309 52.757 53.050 0.027 0.000 0.889 530 N CB 0.638 39.144 38.487 0.032 0.000 0.999 530 N HN -0.040 nan 8.380 nan 0.000 0.464 531 S N 0.240 115.954 115.700 0.023 0.000 2.562 531 S HA 0.117 4.592 4.470 0.008 0.000 0.275 531 S C 0.220 174.825 174.600 0.008 0.000 1.281 531 S CA -0.613 57.598 58.200 0.018 0.000 1.045 531 S CB 0.988 64.203 63.200 0.025 0.000 0.962 531 S HN 0.060 nan 8.310 nan 0.000 0.503 532 D N 2.884 123.287 120.400 0.004 0.000 2.380 532 D HA 0.099 4.744 4.640 0.008 0.000 0.212 532 D C 1.753 178.052 176.300 -0.001 0.000 1.021 532 D CA 0.159 54.158 54.000 -0.002 0.000 0.884 532 D CB 0.166 40.964 40.800 -0.004 0.000 1.001 532 D HN 0.421 nan 8.370 nan 0.000 0.506 533 R N 0.890 121.393 120.500 0.004 0.000 2.066 533 R HA -0.022 4.323 4.340 0.008 0.000 0.232 533 R C 1.206 177.511 176.300 0.007 0.000 1.131 533 R CA 1.020 57.123 56.100 0.004 0.000 0.955 533 R CB -0.690 29.614 30.300 0.007 0.000 0.851 533 R HN 0.211 nan 8.270 nan 0.000 0.432 534 T N -0.821 113.741 114.554 0.014 0.000 3.331 534 T HA 0.292 4.647 4.350 0.008 0.000 0.381 534 T C -1.932 172.784 174.700 0.026 0.000 1.656 534 T CA -1.619 60.493 62.100 0.020 0.000 1.453 534 T CB 1.774 70.659 68.868 0.029 0.000 1.066 534 T HN -0.018 nan 8.240 nan 0.000 0.655 535 P HA 0.119 nan 4.420 nan 0.000 0.229 535 P C 0.278 177.598 177.300 0.034 0.000 1.160 535 P CA -0.012 63.096 63.100 0.014 0.000 0.777 535 P CB 0.332 32.028 31.700 -0.008 0.000 0.814 536 L N 0.719 121.965 121.223 0.039 0.000 2.305 536 L HA 0.454 4.798 4.340 0.008 0.000 0.284 536 L C -0.991 175.923 176.870 0.072 0.000 1.013 536 L CA -0.729 54.149 54.840 0.064 0.000 0.819 536 L CB 1.796 43.884 42.059 0.048 0.000 1.227 536 L HN -0.346 nan 8.230 nan 0.000 0.417 537 V N 3.801 123.775 119.914 0.100 0.000 2.638 537 V HA 0.761 4.886 4.120 0.008 0.000 0.306 537 V C -0.490 175.683 176.094 0.132 0.000 1.052 537 V CA -0.357 62.006 62.300 0.105 0.000 0.885 537 V CB 2.114 34.000 31.823 0.105 0.000 0.999 537 V HN 0.889 nan 8.190 nan 0.000 0.424 538 S N 3.299 119.088 115.700 0.149 0.000 2.536 538 S HA 0.887 5.362 4.470 0.008 0.000 0.287 538 S C -1.109 173.690 174.600 0.331 0.000 1.101 538 S CA -0.803 57.535 58.200 0.230 0.000 0.950 538 S CB 2.060 65.345 63.200 0.143 0.000 1.056 538 S HN 0.927 nan 8.310 nan 0.000 0.481 539 V N 2.943 123.069 119.914 0.354 0.000 2.841 539 V HA 0.729 4.854 4.120 0.008 0.000 0.310 539 V C -1.748 174.332 176.094 -0.025 0.000 1.090 539 V CA -0.953 61.455 62.300 0.180 0.000 0.930 539 V CB 1.903 33.771 31.823 0.075 0.000 1.014 539 V HN 1.035 nan 8.190 nan 0.000 0.425 540 L N 7.067 128.047 121.223 -0.405 0.000 2.280 540 L HA 0.604 4.949 4.340 0.008 0.000 0.287 540 L C -0.896 175.790 176.870 -0.308 0.000 1.023 540 L CA -0.002 54.428 54.840 -0.683 0.000 0.819 540 L CB 1.236 42.534 42.059 -1.269 0.000 1.212 540 L HN 0.638 nan 8.230 nan 0.000 0.420 541 L N 5.213 126.317 121.223 -0.198 0.000 2.281 541 L HA 0.487 4.832 4.340 0.008 0.000 0.285 541 L C -0.375 176.413 176.870 -0.137 0.000 1.074 541 L CA -0.494 54.270 54.840 -0.127 0.000 0.817 541 L CB 0.991 43.000 42.059 -0.083 0.000 1.168 541 L HN 0.703 nan 8.230 nan 0.000 0.434 542 E N 2.531 122.654 120.200 -0.128 0.000 2.367 542 E HA 0.913 5.268 4.350 0.008 0.000 0.273 542 E C -0.578 175.918 176.600 -0.174 0.000 0.903 542 E CA -0.725 55.608 56.400 -0.113 0.000 0.764 542 E CB 2.322 31.974 29.700 -0.080 0.000 1.252 542 E HN 0.589 nan 8.360 nan 0.000 0.446 543 G N 0.291 109.008 108.800 -0.138 0.000 2.340 543 G HA2 0.458 4.423 3.960 0.008 0.000 0.299 543 G HA3 0.458 4.423 3.960 0.008 0.000 0.299 543 G C -2.974 171.897 174.900 -0.049 0.000 1.291 543 G CA -0.644 44.342 45.100 -0.190 0.000 0.841 543 G HN 0.575 nan 8.290 nan 0.000 0.500 544 P HA 0.294 nan 4.420 nan 0.000 0.272 544 P C -2.613 174.603 177.300 -0.140 0.000 1.240 544 P CA -0.976 62.116 63.100 -0.013 0.000 0.791 544 P CB 0.374 32.078 31.700 0.008 0.000 0.978 545 P HA -0.044 nan 4.420 nan 0.000 0.267 545 P C -0.065 177.001 177.300 -0.389 0.000 1.200 545 P CA 0.626 63.512 63.100 -0.356 0.000 0.772 545 P CB -0.312 31.055 31.700 -0.555 0.000 0.855 546 H N -0.792 118.226 119.070 -0.085 0.000 3.415 546 H HA -0.158 4.403 4.556 0.009 0.000 0.213 546 H C 1.183 176.437 175.328 -0.123 0.000 1.091 546 H CA 0.597 56.586 56.048 -0.098 0.000 1.182 546 H CB -2.163 27.527 29.762 -0.120 0.000 1.160 546 H HN 0.561 nan 8.280 nan 0.000 0.319 547 S N 0.061 115.737 115.700 -0.039 0.000 2.555 547 S HA 0.206 4.681 4.470 0.008 0.000 0.230 547 S C 1.909 176.520 174.600 0.019 0.000 0.978 547 S CA 0.888 59.049 58.200 -0.065 0.000 0.934 547 S CB 0.734 63.871 63.200 -0.104 0.000 0.766 547 S HN 1.215 nan 8.310 nan 0.000 0.533 548 G N 1.177 109.997 108.800 0.034 0.000 2.135 548 G HA2 -0.216 3.749 3.960 0.008 0.000 0.183 548 G HA3 -0.216 3.749 3.960 0.008 0.000 0.183 548 G C 0.596 175.523 174.900 0.044 0.000 1.004 548 G CA 0.169 45.305 45.100 0.061 0.000 0.677 548 G HN 0.495 nan 8.290 nan 0.000 0.512 549 K N -0.290 120.121 120.400 0.018 0.000 2.032 549 K HA -0.077 4.248 4.320 0.008 0.000 0.209 549 K C 2.587 179.196 176.600 0.016 0.000 1.048 549 K CA 1.955 58.241 56.287 -0.001 0.000 0.927 549 K CB -0.345 32.142 32.500 -0.023 0.000 0.712 549 K HN 0.323 nan 8.250 nan 0.000 0.441 550 T N 1.109 115.688 114.554 0.041 0.000 2.708 550 T HA -0.153 4.201 4.350 0.008 0.000 0.266 550 T C 2.055 176.800 174.700 0.076 0.000 1.037 550 T CA 1.470 63.609 62.100 0.065 0.000 1.146 550 T CB -0.328 68.610 68.868 0.118 0.000 0.865 550 T HN 0.361 nan 8.240 nan 0.000 0.435 551 A N 1.064 123.937 122.820 0.088 0.000 1.902 551 A HA 0.015 4.339 4.320 0.008 0.000 0.217 551 A C 2.311 179.928 177.584 0.056 0.000 1.181 551 A CA 1.207 53.300 52.037 0.093 0.000 0.623 551 A CB -0.837 18.213 19.000 0.084 0.000 0.818 551 A HN 0.475 nan 8.150 nan 0.000 0.443 552 L N -0.989 120.254 121.223 0.034 0.000 2.093 552 L HA -0.158 4.187 4.340 0.008 0.000 0.208 552 L C 3.075 179.939 176.870 -0.010 0.000 1.085 552 L CA 0.924 55.767 54.840 0.005 0.000 0.755 552 L CB -0.477 41.580 42.059 -0.004 0.000 0.904 552 L HN 0.446 nan 8.230 nan 0.000 0.435 553 A N -0.003 122.812 122.820 -0.008 0.000 1.898 553 A HA -0.130 4.195 4.320 0.008 0.000 0.216 553 A C 2.506 180.076 177.584 -0.024 0.000 1.181 553 A CA 1.588 53.610 52.037 -0.024 0.000 0.620 553 A CB -0.614 18.369 19.000 -0.027 0.000 0.819 553 A HN 0.384 nan 8.150 nan 0.000 0.442 554 A N -0.331 122.488 122.820 -0.002 0.000 1.969 554 A HA -0.106 4.219 4.320 0.008 0.000 0.218 554 A C 2.054 179.689 177.584 0.084 0.000 1.169 554 A CA 2.234 54.301 52.037 0.050 0.000 0.635 554 A CB -0.335 18.724 19.000 0.098 0.000 0.810 554 A HN 0.437 nan 8.150 nan 0.000 0.445 555 K N 0.380 120.788 120.400 0.013 0.000 2.025 555 K HA 0.043 4.368 4.320 0.008 0.000 0.207 555 K C 1.593 178.134 176.600 -0.099 0.000 1.049 555 K CA 1.444 57.695 56.287 -0.060 0.000 0.933 555 K CB -0.536 31.935 32.500 -0.048 0.000 0.714 555 K HN 0.476 nan 8.250 nan 0.000 0.438 556 I N 0.554 121.078 120.570 -0.076 0.000 2.208 556 I HA -0.295 3.879 4.170 0.008 0.000 0.245 556 I C 2.272 178.308 176.117 -0.135 0.000 1.097 556 I CA 1.320 62.560 61.300 -0.100 0.000 1.363 556 I CB -0.454 37.499 38.000 -0.077 0.000 1.051 556 I HN 0.256 nan 8.210 nan 0.000 0.413 557 A N 0.277 123.040 122.820 -0.094 0.000 1.877 557 A HA -0.277 4.048 4.320 0.008 0.000 0.216 557 A C 2.326 179.847 177.584 -0.105 0.000 1.186 557 A CA 1.973 53.954 52.037 -0.094 0.000 0.620 557 A CB -0.709 18.288 19.000 -0.005 0.000 0.822 557 A HN 0.495 nan 8.150 nan 0.000 0.443 558 E N -0.348 119.776 120.200 -0.126 0.000 2.085 558 E HA -0.223 4.132 4.350 0.008 0.000 0.194 558 E C 1.511 177.927 176.600 -0.305 0.000 0.994 558 E CA 1.327 57.459 56.400 -0.446 0.000 0.801 558 E CB -0.089 29.019 29.700 -0.986 0.000 0.743 558 E HN 0.524 nan 8.360 nan 0.000 0.453 559 E N 0.164 120.219 120.200 -0.242 0.000 2.472 559 E HA -0.101 4.253 4.350 0.008 0.000 0.200 559 E C 2.021 178.506 176.600 -0.193 0.000 1.046 559 E CA 0.904 57.190 56.400 -0.189 0.000 0.871 559 E CB 0.053 29.663 29.700 -0.152 0.000 0.806 559 E HN 0.317 nan 8.360 nan 0.000 0.533 560 S N 0.372 115.900 115.700 -0.287 0.000 2.428 560 S HA -0.134 4.341 4.470 0.008 0.000 0.230 560 S C 0.832 175.293 174.600 -0.231 0.000 1.014 560 S CA 0.692 58.606 58.200 -0.477 0.000 0.957 560 S CB -0.395 62.151 63.200 -1.090 0.000 0.784 560 S HN 0.361 nan 8.310 nan 0.000 0.499 561 N N 0.201 118.840 118.700 -0.101 0.000 2.741 561 N HA -0.127 4.618 4.740 0.008 0.000 0.251 561 N C -1.081 174.577 175.510 0.246 0.000 1.112 561 N CA 0.355 53.437 53.050 0.054 0.000 0.750 561 N CB -1.406 37.115 38.487 0.057 0.000 1.119 561 N HN 0.317 nan 8.380 nan 0.000 0.561 562 F N 0.301 120.267 119.950 0.027 0.000 2.459 562 F HA 0.136 4.668 4.527 0.008 0.000 0.346 562 F C -0.779 175.053 175.800 0.053 0.000 1.128 562 F CA -2.157 55.870 58.000 0.045 0.000 1.268 562 F CB -0.171 38.865 39.000 0.060 0.000 1.161 562 F HN -0.154 nan 8.300 nan 0.000 0.583 563 P HA -0.162 nan 4.420 nan 0.000 0.216 563 P C -0.195 177.214 177.300 0.182 0.000 1.150 563 P CA 1.402 64.595 63.100 0.156 0.000 0.837 563 P CB 0.164 31.927 31.700 0.106 0.000 0.786 564 F N 0.356 120.347 119.950 0.068 0.000 2.427 564 F HA 0.509 5.041 4.527 0.008 0.000 0.348 564 F C -0.768 175.068 175.800 0.059 0.000 1.125 564 F CA -0.977 57.037 58.000 0.023 0.000 0.989 564 F CB 0.756 39.734 39.000 -0.036 0.000 1.165 564 F HN -0.329 nan 8.300 nan 0.000 0.442 565 I N 6.051 126.366 120.570 -0.425 0.000 2.512 565 I HA 0.351 4.526 4.170 0.008 0.000 0.287 565 I C -1.195 174.595 176.117 -0.544 0.000 1.069 565 I CA -0.841 60.292 61.300 -0.279 0.000 1.056 565 I CB 2.069 40.029 38.000 -0.067 0.000 1.229 565 I HN 0.404 nan 8.210 nan 0.000 0.429 566 K N 6.887 127.017 120.400 -0.451 0.000 2.468 566 K HA 0.641 4.966 4.320 0.008 0.000 0.252 566 K C -1.658 174.771 176.600 -0.285 0.000 0.932 566 K CA -0.318 55.719 56.287 -0.417 0.000 0.794 566 K CB 1.833 34.086 32.500 -0.412 0.000 1.241 566 K HN 0.531 nan 8.250 nan 0.000 0.428 567 I N 3.624 124.010 120.570 -0.308 0.000 2.330 567 I HA 0.260 4.435 4.170 0.008 0.000 0.289 567 I C -0.404 175.610 176.117 -0.171 0.000 1.001 567 I CA -0.994 60.120 61.300 -0.310 0.000 1.193 567 I CB 1.528 39.150 38.000 -0.631 0.000 1.345 567 I HN 0.603 nan 8.210 nan 0.000 0.461 568 C N 6.336 125.576 119.300 -0.100 0.000 2.289 568 C HA 0.444 4.909 4.460 0.008 0.000 0.340 568 C C 0.663 175.652 174.990 -0.002 0.000 1.152 568 C CA -0.059 58.945 59.018 -0.024 0.000 1.650 568 C CB -0.829 26.932 27.740 0.034 0.000 2.203 568 C HN 0.791 nan 8.230 nan 0.000 0.511 569 S N 6.677 122.386 115.700 0.014 0.000 2.501 569 S HA 0.617 5.092 4.470 0.008 0.000 0.301 569 S C -1.160 173.436 174.600 -0.006 0.000 1.096 569 S CA -1.227 57.003 58.200 0.050 0.000 1.063 569 S CB 1.858 65.157 63.200 0.165 0.000 1.042 569 S HN 0.732 nan 8.310 nan 0.000 0.494 570 P HA -0.083 nan 4.420 nan 0.000 0.220 570 P C 0.378 177.625 177.300 -0.088 0.000 1.148 570 P CA 1.046 64.115 63.100 -0.051 0.000 0.803 570 P CB -0.346 31.351 31.700 -0.006 0.000 0.782 571 D N -0.330 120.041 120.400 -0.049 0.000 2.358 571 D HA -0.085 4.559 4.640 0.008 0.000 0.241 571 D C 1.126 177.372 176.300 -0.091 0.000 1.094 571 D CA 0.566 54.530 54.000 -0.061 0.000 0.907 571 D CB -0.463 40.310 40.800 -0.044 0.000 0.893 571 D HN 0.216 nan 8.370 nan 0.000 0.528 572 K N -0.505 119.807 120.400 -0.146 0.000 2.447 572 K HA 0.316 4.641 4.320 0.008 0.000 0.205 572 K C 0.495 176.806 176.600 -0.482 0.000 1.059 572 K CA -0.079 56.101 56.287 -0.179 0.000 1.065 572 K CB 0.566 33.008 32.500 -0.096 0.000 0.885 572 K HN 0.171 nan 8.250 nan 0.000 0.545 573 M N 1.240 120.448 119.600 -0.654 0.000 2.747 573 M HA 0.295 4.779 4.480 0.008 0.000 0.402 573 M C -0.469 175.400 176.300 -0.719 0.000 1.238 573 M CA -0.189 54.206 55.300 -1.509 0.000 0.877 573 M CB 0.762 32.766 32.600 -0.994 0.000 1.424 573 M HN -0.051 nan 8.290 nan 0.000 0.511 574 I N 1.717 122.127 120.570 -0.267 0.000 2.668 574 I HA 0.040 4.214 4.170 0.008 0.000 0.285 574 I C 1.408 177.644 176.117 0.200 0.000 1.168 574 I CA 1.060 62.359 61.300 -0.001 0.000 1.424 574 I CB 0.209 38.219 38.000 0.016 0.000 1.377 574 I HN 0.776 nan 8.210 nan 0.000 0.560 575 G N 5.102 114.011 108.800 0.182 0.000 2.179 575 G HA2 -0.289 3.676 3.960 0.008 0.000 0.260 575 G HA3 -0.289 3.676 3.960 0.008 0.000 0.260 575 G C 0.235 175.308 174.900 0.288 0.000 0.977 575 G CA -0.544 44.678 45.100 0.203 0.000 0.641 575 G HN 0.415 nan 8.290 nan 0.000 0.533 576 F N 2.768 122.734 119.950 0.028 0.000 2.572 576 F HA 0.452 4.984 4.527 0.007 0.000 0.370 576 F C 1.602 177.420 175.800 0.029 0.000 1.103 576 F CA -0.336 57.681 58.000 0.029 0.000 1.286 576 F CB 0.764 39.785 39.000 0.035 0.000 1.105 576 F HN 0.345 nan 8.300 nan 0.000 0.583 577 S N 2.011 117.790 115.700 0.131 0.000 2.624 577 S HA 0.172 4.647 4.470 0.008 0.000 0.263 577 S C 1.081 175.750 174.600 0.116 0.000 1.287 577 S CA -0.647 57.604 58.200 0.084 0.000 0.990 577 S CB 0.777 63.989 63.200 0.020 0.000 0.950 577 S HN 0.686 nan 8.310 nan 0.000 0.561 578 E N 0.662 120.913 120.200 0.086 0.000 2.058 578 E HA -0.148 4.207 4.350 0.008 0.000 0.194 578 E C 2.012 178.664 176.600 0.087 0.000 0.997 578 E CA 1.901 58.355 56.400 0.091 0.000 0.801 578 E CB -0.662 29.078 29.700 0.066 0.000 0.746 578 E HN 0.787 nan 8.360 nan 0.000 0.450 579 T N 0.969 115.558 114.554 0.058 0.000 2.684 579 T HA -0.182 4.173 4.350 0.008 0.000 0.267 579 T C 2.012 176.749 174.700 0.060 0.000 1.036 579 T CA 1.314 63.442 62.100 0.046 0.000 1.148 579 T CB -0.284 68.595 68.868 0.019 0.000 0.863 579 T HN 0.274 nan 8.240 nan 0.000 0.436 580 A N 1.728 124.579 122.820 0.052 0.000 1.908 580 A HA -0.153 4.172 4.320 0.008 0.000 0.218 580 A C 2.279 180.024 177.584 0.269 0.000 1.181 580 A CA 1.615 53.682 52.037 0.050 0.000 0.627 580 A CB -0.434 18.454 19.000 -0.185 0.000 0.818 580 A HN 0.460 nan 8.150 nan 0.000 0.445 581 K N -0.874 119.712 120.400 0.310 0.000 2.057 581 K HA -0.123 4.202 4.320 0.008 0.000 0.206 581 K C 2.110 178.812 176.600 0.170 0.000 1.050 581 K CA 1.400 57.852 56.287 0.275 0.000 0.935 581 K CB -0.458 32.156 32.500 0.191 0.000 0.715 581 K HN 0.565 nan 8.250 nan 0.000 0.439 582 C N 1.372 120.746 119.300 0.124 0.000 2.429 582 C HA -0.116 4.349 4.460 0.008 0.000 0.277 582 C C 2.665 177.705 174.990 0.083 0.000 1.262 582 C CA 0.813 59.881 59.018 0.082 0.000 1.733 582 C CB -0.765 27.009 27.740 0.057 0.000 2.010 582 C HN 0.502 nan 8.230 nan 0.000 0.483 583 Q N 0.708 120.563 119.800 0.091 0.000 2.084 583 Q HA -0.131 4.214 4.340 0.008 0.000 0.202 583 Q C 2.522 178.586 176.000 0.107 0.000 0.978 583 Q CA 1.775 57.627 55.803 0.082 0.000 0.844 583 Q CB -0.360 28.417 28.738 0.065 0.000 0.898 583 Q HN 0.747 nan 8.270 nan 0.000 0.426 584 A N 0.927 123.840 122.820 0.154 0.000 1.902 584 A HA -0.191 4.134 4.320 0.008 0.000 0.217 584 A C 2.027 179.694 177.584 0.137 0.000 1.181 584 A CA 1.399 53.535 52.037 0.166 0.000 0.623 584 A CB -0.510 18.636 19.000 0.243 0.000 0.818 584 A HN 0.398 nan 8.150 nan 0.000 0.443 585 M N -0.777 118.908 119.600 0.142 0.000 2.132 585 M HA -0.116 4.369 4.480 0.008 0.000 0.263 585 M C 2.168 178.603 176.300 0.226 0.000 1.065 585 M CA 2.156 57.564 55.300 0.180 0.000 1.122 585 M CB -0.150 32.537 32.600 0.145 0.000 1.365 585 M HN 0.415 nan 8.290 nan 0.000 0.411 586 K N 0.292 120.767 120.400 0.125 0.000 2.147 586 K HA -0.227 4.098 4.320 0.008 0.000 0.205 586 K C 2.038 178.691 176.600 0.089 0.000 1.049 586 K CA 1.491 57.832 56.287 0.089 0.000 0.936 586 K CB -0.083 32.443 32.500 0.044 0.000 0.722 586 K HN 0.304 nan 8.250 nan 0.000 0.446 587 K N 0.872 121.322 120.400 0.084 0.000 2.026 587 K HA -0.125 4.199 4.320 0.008 0.000 0.208 587 K C 2.003 178.618 176.600 0.025 0.000 1.048 587 K CA 1.466 57.784 56.287 0.052 0.000 0.929 587 K CB -0.104 32.435 32.500 0.066 0.000 0.713 587 K HN 0.135 nan 8.250 nan 0.000 0.439 588 I N 0.406 121.013 120.570 0.062 0.000 2.163 588 I HA -0.289 3.886 4.170 0.008 0.000 0.243 588 I C 2.025 178.043 176.117 -0.165 0.000 1.085 588 I CA 1.419 62.728 61.300 0.014 0.000 1.347 588 I CB -0.345 37.659 38.000 0.007 0.000 1.044 588 I HN 0.110 nan 8.210 nan 0.000 0.408 589 F N 1.063 120.861 119.950 -0.254 0.000 2.171 589 F HA -0.214 4.318 4.527 0.009 0.000 0.300 589 F C 2.273 177.454 175.800 -1.032 0.000 1.090 589 F CA 1.409 59.051 58.000 -0.596 0.000 1.293 589 F CB -0.624 38.062 39.000 -0.524 0.000 1.013 589 F HN 0.091 nan 8.300 nan 0.000 0.486 590 D N 0.210 120.356 120.400 -0.423 0.000 2.123 590 D HA -0.168 4.477 4.640 0.008 0.000 0.196 590 D C 1.827 177.930 176.300 -0.328 0.000 0.992 590 D CA 1.490 55.305 54.000 -0.308 0.000 0.833 590 D CB -0.431 40.327 40.800 -0.069 0.000 0.954 590 D HN 0.243 nan 8.370 nan 0.000 0.455 591 D N 0.231 120.427 120.400 -0.340 0.000 2.144 591 D HA -0.055 4.590 4.640 0.008 0.000 0.200 591 D C 1.999 177.716 176.300 -0.972 0.000 0.978 591 D CA 0.974 54.709 54.000 -0.441 0.000 0.833 591 D CB -0.197 40.505 40.800 -0.162 0.000 0.961 591 D HN 0.131 nan 8.370 nan 0.000 0.470 592 A N 0.667 122.766 122.820 -1.202 0.000 1.902 592 A HA -0.207 4.118 4.320 0.008 0.000 0.217 592 A C 1.843 179.071 177.584 -0.594 0.000 1.181 592 A CA 0.987 52.187 52.037 -1.395 0.000 0.623 592 A CB -1.016 17.523 19.000 -0.768 0.000 0.818 592 A HN 0.178 nan 8.150 nan 0.000 0.443 593 Y N 0.455 120.531 120.300 -0.373 0.000 2.384 593 Y HA -0.128 4.427 4.550 0.008 0.000 0.289 593 Y C 2.053 177.810 175.900 -0.238 0.000 1.152 593 Y CA 1.034 59.005 58.100 -0.215 0.000 1.258 593 Y CB -0.571 37.824 38.460 -0.109 0.000 0.979 593 Y HN 0.371 nan 8.280 nan 0.000 0.549 594 K N -0.368 119.901 120.400 -0.219 0.000 2.432 594 K HA 0.011 4.336 4.320 0.008 0.000 0.196 594 K C 0.987 177.427 176.600 -0.266 0.000 1.038 594 K CA 0.365 56.477 56.287 -0.291 0.000 0.986 594 K CB 0.149 32.273 32.500 -0.627 0.000 0.782 594 K HN -0.001 nan 8.250 nan 0.000 0.485 595 S N 0.138 115.680 115.700 -0.263 0.000 2.617 595 S HA 0.099 4.574 4.470 0.008 0.000 0.283 595 S C 0.914 175.452 174.600 -0.103 0.000 1.189 595 S CA -0.764 57.344 58.200 -0.153 0.000 1.036 595 S CB 1.297 64.430 63.200 -0.112 0.000 1.014 595 S HN 0.026 nan 8.310 nan 0.000 0.522 596 Q N 1.822 121.574 119.800 -0.080 0.000 2.172 596 Q HA 0.201 4.546 4.340 0.008 0.000 0.200 596 Q C -0.178 175.723 176.000 -0.165 0.000 0.964 596 Q CA 1.115 56.861 55.803 -0.094 0.000 0.855 596 Q CB -0.169 28.524 28.738 -0.075 0.000 0.918 596 Q HN 0.598 nan 8.270 nan 0.000 0.444 597 L N 0.982 122.069 121.223 -0.228 0.000 2.404 597 L HA 0.358 4.703 4.340 0.008 0.000 0.272 597 L C -0.610 176.095 176.870 -0.276 0.000 0.980 597 L CA -0.570 53.975 54.840 -0.492 0.000 0.836 597 L CB 2.017 43.528 42.059 -0.914 0.000 1.238 597 L HN -0.071 nan 8.230 nan 0.000 0.408 598 S N 1.277 116.934 115.700 -0.071 0.000 2.595 598 S HA 0.715 5.190 4.470 0.008 0.000 0.281 598 S C -1.081 173.797 174.600 0.464 0.000 1.117 598 S CA -0.820 57.548 58.200 0.280 0.000 0.873 598 S CB 2.300 65.577 63.200 0.129 0.000 1.108 598 S HN 0.642 nan 8.310 nan 0.000 0.477 599 C N 2.246 121.806 119.300 0.434 0.000 2.446 599 C HA 0.783 5.248 4.460 0.008 0.000 0.329 599 C C -1.221 173.826 174.990 0.094 0.000 1.166 599 C CA -0.095 59.067 59.018 0.241 0.000 1.341 599 C CB 0.049 27.858 27.740 0.115 0.000 1.970 599 C HN 0.842 nan 8.230 nan 0.000 0.452 600 V N 6.638 126.553 119.914 0.002 0.000 2.487 600 V HA 0.498 4.623 4.120 0.008 0.000 0.298 600 V C -0.215 175.838 176.094 -0.069 0.000 1.028 600 V CA -0.454 61.772 62.300 -0.123 0.000 0.860 600 V CB 1.841 33.404 31.823 -0.435 0.000 0.991 600 V HN 0.719 nan 8.190 nan 0.000 0.427 601 V N 5.767 125.626 119.914 -0.091 0.000 2.370 601 V HA 0.330 4.455 4.120 0.008 0.000 0.279 601 V C 0.001 176.084 176.094 -0.018 0.000 1.029 601 V CA -0.484 61.784 62.300 -0.053 0.000 0.870 601 V CB 1.749 33.495 31.823 -0.128 0.000 0.984 601 V HN 0.619 nan 8.190 nan 0.000 0.451 602 V N 4.430 124.387 119.914 0.072 0.000 2.270 602 V HA 0.233 4.358 4.120 0.008 0.000 0.263 602 V C 0.024 176.168 176.094 0.083 0.000 1.066 602 V CA -0.448 61.919 62.300 0.111 0.000 0.857 602 V CB 0.967 32.913 31.823 0.206 0.000 1.099 602 V HN 0.934 nan 8.190 nan 0.000 0.476 603 D N 3.559 123.984 120.400 0.042 0.000 2.256 603 D HA 0.251 4.896 4.640 0.008 0.000 0.250 603 D C 0.331 176.663 176.300 0.055 0.000 1.093 603 D CA 0.113 54.136 54.000 0.039 0.000 0.882 603 D CB 0.758 41.575 40.800 0.030 0.000 1.185 603 D HN 0.566 nan 8.370 nan 0.000 0.437 604 D N 3.476 123.905 120.400 0.048 0.000 2.927 604 D HA -0.162 4.482 4.640 0.008 0.000 0.236 604 D C 1.043 177.375 176.300 0.053 0.000 1.163 604 D CA 0.050 54.078 54.000 0.047 0.000 0.801 604 D CB -0.459 40.374 40.800 0.055 0.000 0.975 604 D HN 0.350 nan 8.370 nan 0.000 0.413 605 I N 1.187 121.788 120.570 0.051 0.000 2.248 605 I HA -0.284 3.891 4.170 0.008 0.000 0.248 605 I C 2.201 178.348 176.117 0.050 0.000 1.107 605 I CA 1.549 62.885 61.300 0.061 0.000 1.373 605 I CB -0.719 37.322 38.000 0.068 0.000 1.055 605 I HN 0.309 nan 8.210 nan 0.000 0.418 606 E N 0.515 120.737 120.200 0.036 0.000 2.118 606 E HA -0.187 4.168 4.350 0.008 0.000 0.195 606 E C 2.306 178.988 176.600 0.137 0.000 0.992 606 E CA 0.983 57.428 56.400 0.075 0.000 0.804 606 E CB -0.199 29.550 29.700 0.082 0.000 0.741 606 E HN 0.356 nan 8.360 nan 0.000 0.458 607 R N 0.194 120.755 120.500 0.101 0.000 2.093 607 R HA 0.072 4.417 4.340 0.008 0.000 0.224 607 R C 2.443 178.795 176.300 0.086 0.000 1.101 607 R CA 0.653 56.809 56.100 0.093 0.000 0.979 607 R CB -0.663 29.677 30.300 0.066 0.000 0.877 607 R HN 0.273 nan 8.270 nan 0.000 0.441 608 L N 0.473 121.742 121.223 0.077 0.000 2.079 608 L HA -0.172 4.173 4.340 0.008 0.000 0.210 608 L C 1.593 178.524 176.870 0.101 0.000 1.081 608 L CA 0.966 55.849 54.840 0.073 0.000 0.752 608 L CB -0.380 41.723 42.059 0.072 0.000 0.896 608 L HN 0.059 nan 8.230 nan 0.000 0.433 609 L N -0.913 120.385 121.223 0.124 0.000 2.591 609 L HA 0.025 4.370 4.340 0.008 0.000 0.228 609 L C 0.310 177.322 176.870 0.236 0.000 1.133 609 L CA 0.475 55.419 54.840 0.173 0.000 0.880 609 L CB -0.725 41.421 42.059 0.145 0.000 1.033 609 L HN 0.179 nan 8.230 nan 0.000 0.450 610 D N -1.181 119.332 120.400 0.189 0.000 2.708 610 D HA -0.311 4.334 4.640 0.008 0.000 0.236 610 D C 0.034 176.467 176.300 0.222 0.000 1.146 610 D CA 0.646 54.749 54.000 0.172 0.000 0.662 610 D CB -1.173 39.709 40.800 0.137 0.000 1.059 610 D HN 0.317 nan 8.370 nan 0.000 0.428 611 Y N 0.275 120.658 120.300 0.138 0.000 2.346 611 Y HA 0.357 4.912 4.550 0.007 0.000 0.330 611 Y C -0.109 175.858 175.900 0.111 0.000 1.178 611 Y CA -0.225 57.968 58.100 0.155 0.000 1.331 611 Y CB 1.095 39.608 38.460 0.087 0.000 1.253 611 Y HN -0.048 nan 8.280 nan 0.000 0.529 612 V N 8.546 127.976 119.914 -0.807 0.000 2.711 612 V HA 0.351 4.476 4.120 0.008 0.000 0.304 612 V C -2.172 173.425 176.094 -0.830 0.000 1.097 612 V CA -1.920 60.042 62.300 -0.562 0.000 0.906 612 V CB 2.453 34.146 31.823 -0.216 0.000 1.015 612 V HN 0.774 nan 8.190 nan 0.000 0.427 613 P HA -0.005 nan 4.420 nan 0.000 0.226 613 P C 0.599 177.838 177.300 -0.102 0.000 1.153 613 P CA 0.801 63.778 63.100 -0.205 0.000 0.777 613 P CB 0.163 31.890 31.700 0.045 0.000 0.794 614 I N 0.163 120.667 120.570 -0.110 0.000 2.406 614 I HA 0.254 4.429 4.170 0.008 0.000 0.293 614 I C 1.586 177.668 176.117 -0.057 0.000 1.101 614 I CA 0.674 61.940 61.300 -0.056 0.000 1.334 614 I CB -0.107 37.865 38.000 -0.045 0.000 1.421 614 I HN 0.138 nan 8.210 nan 0.000 0.513 615 G N 7.219 116.005 108.800 -0.023 0.000 2.906 615 G HA2 -0.134 3.830 3.960 0.008 0.000 0.196 615 G HA3 -0.134 3.830 3.960 0.008 0.000 0.196 615 G C -2.083 172.836 174.900 0.031 0.000 2.215 615 G CA -0.486 44.608 45.100 -0.011 0.000 1.518 615 G HN 0.513 nan 8.290 nan 0.000 0.495 616 P HA 0.725 nan 4.420 nan 0.000 0.282 616 P C -0.749 176.560 177.300 0.014 0.000 1.287 616 P CA -0.368 62.742 63.100 0.017 0.000 0.792 616 P CB 1.095 32.861 31.700 0.111 0.000 1.163 617 R N -0.517 119.950 120.500 -0.055 0.000 2.795 617 R HA 0.762 5.107 4.340 0.008 0.000 0.275 617 R C -0.761 175.588 176.300 0.082 0.000 0.981 617 R CA -0.530 55.519 56.100 -0.084 0.000 0.917 617 R CB 1.737 31.978 30.300 -0.098 0.000 1.202 617 R HN 0.631 nan 8.270 nan 0.000 0.469 618 F N -2.690 117.279 119.950 0.031 0.000 2.842 618 F HA 0.364 4.894 4.527 0.005 0.000 0.319 618 F C -1.388 174.458 175.800 0.076 0.000 1.159 618 F CA -1.168 56.889 58.000 0.094 0.000 0.902 618 F CB 1.118 40.253 39.000 0.224 0.000 1.311 618 F HN 0.225 nan 8.300 nan 0.000 0.453 619 S N 1.894 117.798 115.700 0.340 0.000 2.409 619 S HA 0.151 4.626 4.470 0.008 0.000 0.308 619 S C 0.634 175.429 174.600 0.324 0.000 1.080 619 S CA -0.424 57.898 58.200 0.203 0.000 1.081 619 S CB 0.513 63.811 63.200 0.163 0.000 1.009 619 S HN 0.709 nan 8.310 nan 0.000 0.502 620 N N 3.009 121.833 118.700 0.208 0.000 2.244 620 N HA -0.071 4.674 4.740 0.008 0.000 0.183 620 N C 1.541 177.153 175.510 0.169 0.000 1.016 620 N CA 0.822 54.044 53.050 0.287 0.000 0.866 620 N CB -0.231 38.346 38.487 0.150 0.000 0.980 620 N HN 0.557 nan 8.380 nan 0.000 0.430 621 L N -0.017 121.270 121.223 0.106 0.000 2.042 621 L HA -0.077 4.268 4.340 0.008 0.000 0.210 621 L C 1.924 178.841 176.870 0.079 0.000 1.076 621 L CA 1.376 56.261 54.840 0.074 0.000 0.749 621 L CB -0.543 41.549 42.059 0.056 0.000 0.893 621 L HN 0.031 nan 8.230 nan 0.000 0.432 622 V N -0.640 119.336 119.914 0.103 0.000 2.358 622 V HA -0.229 3.895 4.120 0.008 0.000 0.246 622 V C 2.426 178.566 176.094 0.076 0.000 1.047 622 V CA 1.499 63.853 62.300 0.091 0.000 1.035 622 V CB -0.714 31.177 31.823 0.113 0.000 0.658 622 V HN 0.538 nan 8.190 nan 0.000 0.452 623 L N 0.342 121.632 121.223 0.112 0.000 2.012 623 L HA -0.184 4.161 4.340 0.008 0.000 0.210 623 L C 2.481 179.370 176.870 0.032 0.000 1.073 623 L CA 1.988 56.869 54.840 0.069 0.000 0.748 623 L CB -0.864 41.253 42.059 0.095 0.000 0.891 623 L HN 0.248 nan 8.230 nan 0.000 0.431 624 Q N 0.069 119.899 119.800 0.050 0.000 2.084 624 Q HA -0.112 4.233 4.340 0.008 0.000 0.202 624 Q C 2.359 178.349 176.000 -0.017 0.000 0.978 624 Q CA 1.747 57.562 55.803 0.019 0.000 0.844 624 Q CB -0.802 27.957 28.738 0.034 0.000 0.898 624 Q HN 0.702 nan 8.270 nan 0.000 0.426 625 A N 0.865 123.676 122.820 -0.015 0.000 1.902 625 A HA -0.160 4.165 4.320 0.008 0.000 0.217 625 A C 2.130 179.646 177.584 -0.113 0.000 1.181 625 A CA 1.329 53.334 52.037 -0.053 0.000 0.623 625 A CB -0.614 18.367 19.000 -0.030 0.000 0.818 625 A HN 0.318 nan 8.150 nan 0.000 0.443 626 L N -0.208 120.962 121.223 -0.089 0.000 2.056 626 L HA -0.052 4.293 4.340 0.008 0.000 0.207 626 L C 2.265 179.038 176.870 -0.162 0.000 1.078 626 L CA 1.517 56.279 54.840 -0.131 0.000 0.749 626 L CB -0.571 41.455 42.059 -0.055 0.000 0.901 626 L HN 0.405 nan 8.230 nan 0.000 0.433 627 L N -1.829 119.326 121.223 -0.113 0.000 2.079 627 L HA -0.216 4.129 4.340 0.008 0.000 0.210 627 L C 2.366 179.161 176.870 -0.126 0.000 1.081 627 L CA 0.994 55.764 54.840 -0.117 0.000 0.752 627 L CB -0.622 41.397 42.059 -0.066 0.000 0.896 627 L HN 0.121 nan 8.230 nan 0.000 0.433 628 V N -0.219 119.626 119.914 -0.115 0.000 2.379 628 V HA -0.223 3.902 4.120 0.008 0.000 0.245 628 V C 2.330 178.334 176.094 -0.151 0.000 1.044 628 V CA 1.296 63.531 62.300 -0.108 0.000 1.036 628 V CB -0.260 31.514 31.823 -0.081 0.000 0.664 628 V HN 0.324 nan 8.190 nan 0.000 0.453 629 L N -0.543 120.533 121.223 -0.245 0.000 2.131 629 L HA -0.172 4.173 4.340 0.008 0.000 0.210 629 L C 2.315 179.019 176.870 -0.277 0.000 1.092 629 L CA 1.382 55.980 54.840 -0.404 0.000 0.759 629 L CB -0.483 41.041 42.059 -0.891 0.000 0.903 629 L HN 0.307 nan 8.230 nan 0.000 0.435 630 L N -0.498 120.581 121.223 -0.240 0.000 2.362 630 L HA -0.170 4.175 4.340 0.008 0.000 0.219 630 L C 1.919 178.716 176.870 -0.121 0.000 1.134 630 L CA 1.184 55.903 54.840 -0.201 0.000 0.807 630 L CB -0.206 41.629 42.059 -0.373 0.000 0.927 630 L HN 0.248 nan 8.230 nan 0.000 0.447 631 K N -0.523 119.817 120.400 -0.101 0.000 2.374 631 K HA 0.093 4.418 4.320 0.008 0.000 0.202 631 K C 0.385 176.959 176.600 -0.043 0.000 1.040 631 K CA -0.128 56.121 56.287 -0.062 0.000 1.085 631 K CB 0.640 33.102 32.500 -0.065 0.000 0.873 631 K HN -0.016 nan 8.250 nan 0.000 0.539 632 K N 2.286 122.664 120.400 -0.035 0.000 2.273 632 K HA 0.264 4.589 4.320 0.008 0.000 0.287 632 K C -0.608 175.966 176.600 -0.045 0.000 1.089 632 K CA -0.260 56.005 56.287 -0.038 0.000 0.909 632 K CB 0.775 33.267 32.500 -0.014 0.000 1.123 632 K HN 0.010 nan 8.250 nan 0.000 0.473 633 A N 5.943 128.712 122.820 -0.085 0.000 2.462 633 A HA 0.292 4.616 4.320 0.008 0.000 0.243 633 A C -2.212 175.223 177.584 -0.248 0.000 1.076 633 A CA -1.159 50.818 52.037 -0.100 0.000 0.773 633 A CB -0.157 18.796 19.000 -0.078 0.000 1.010 633 A HN 0.612 nan 8.150 nan 0.000 0.493 634 P HA 0.196 nan 4.420 nan 0.000 0.271 634 P C -2.438 174.677 177.300 -0.308 0.000 1.244 634 P CA -0.896 61.945 63.100 -0.431 0.000 0.793 634 P CB -0.287 31.345 31.700 -0.114 0.000 0.984 635 P HA -0.041 nan 4.420 nan 0.000 0.265 635 P C -0.242 176.997 177.300 -0.102 0.000 1.193 635 P CA 0.087 63.090 63.100 -0.162 0.000 0.765 635 P CB 0.230 31.865 31.700 -0.109 0.000 0.823 636 Q N 1.876 121.628 119.800 -0.080 0.000 3.237 636 Q HA -0.125 4.220 4.340 0.008 0.000 0.397 636 Q C 1.199 177.172 176.000 -0.045 0.000 1.085 636 Q CA 1.666 57.436 55.803 -0.055 0.000 1.207 636 Q CB -0.717 27.996 28.738 -0.042 0.000 1.109 636 Q HN 0.903 nan 8.270 nan 0.000 0.476 637 G N 3.610 112.386 108.800 -0.041 0.000 2.284 637 G HA2 -0.308 3.657 3.960 0.008 0.000 0.247 637 G HA3 -0.308 3.657 3.960 0.008 0.000 0.247 637 G C -0.058 174.815 174.900 -0.044 0.000 1.012 637 G CA 0.297 45.375 45.100 -0.036 0.000 0.618 637 G HN 0.647 nan 8.290 nan 0.000 0.521 638 R N 0.335 120.804 120.500 -0.051 0.000 2.457 638 R HA 0.658 5.003 4.340 0.008 0.000 0.284 638 R C -0.419 175.848 176.300 -0.054 0.000 1.024 638 R CA -0.443 55.621 56.100 -0.059 0.000 1.025 638 R CB 0.824 31.092 30.300 -0.054 0.000 1.063 638 R HN 0.076 nan 8.270 nan 0.000 0.493 639 K N 1.329 121.686 120.400 -0.071 0.000 2.208 639 K HA 0.526 4.851 4.320 0.008 0.000 0.247 639 K C -1.320 175.277 176.600 -0.004 0.000 0.953 639 K CA -0.773 55.487 56.287 -0.045 0.000 0.837 639 K CB 1.419 33.872 32.500 -0.078 0.000 1.131 639 K HN 0.244 nan 8.250 nan 0.000 0.431 640 L N 2.319 123.588 121.223 0.077 0.000 2.505 640 L HA 0.532 4.877 4.340 0.008 0.000 0.266 640 L C -2.086 174.897 176.870 0.188 0.000 0.954 640 L CA -0.819 54.109 54.840 0.147 0.000 0.852 640 L CB 1.750 43.918 42.059 0.181 0.000 1.282 640 L HN 0.542 nan 8.230 nan 0.000 0.403 641 L N 6.253 127.623 121.223 0.244 0.000 2.280 641 L HA 0.658 5.003 4.340 0.008 0.000 0.287 641 L C -1.120 175.846 176.870 0.161 0.000 1.023 641 L CA -0.011 54.953 54.840 0.207 0.000 0.819 641 L CB 1.046 43.235 42.059 0.217 0.000 1.212 641 L HN 0.576 nan 8.230 nan 0.000 0.420 642 I N 6.441 127.112 120.570 0.168 0.000 2.354 642 I HA 0.397 4.571 4.170 0.008 0.000 0.292 642 I C -0.508 175.730 176.117 0.201 0.000 0.989 642 I CA -0.387 61.021 61.300 0.181 0.000 1.188 642 I CB 1.405 39.546 38.000 0.235 0.000 1.342 642 I HN 0.503 nan 8.210 nan 0.000 0.457 643 I N 5.518 126.183 120.570 0.158 0.000 2.410 643 I HA 0.451 4.626 4.170 0.008 0.000 0.286 643 I C 0.462 176.671 176.117 0.153 0.000 1.009 643 I CA -0.345 61.035 61.300 0.134 0.000 1.111 643 I CB 1.714 39.739 38.000 0.041 0.000 1.262 643 I HN 0.613 nan 8.210 nan 0.000 0.443 644 G N 3.339 112.258 108.800 0.198 0.000 2.441 644 G HA2 0.737 4.702 3.960 0.008 0.000 0.334 644 G HA3 0.737 4.702 3.960 0.008 0.000 0.334 644 G C -0.555 174.334 174.900 -0.017 0.000 1.161 644 G CA -0.371 44.823 45.100 0.157 0.000 0.935 644 G HN 0.536 nan 8.290 nan 0.000 0.488 645 T N -2.519 112.032 114.554 -0.005 0.000 2.900 645 T HA 0.765 5.120 4.350 0.008 0.000 0.295 645 T C -0.603 174.076 174.700 -0.034 0.000 1.044 645 T CA -0.745 61.330 62.100 -0.041 0.000 0.995 645 T CB 2.271 71.131 68.868 -0.014 0.000 1.072 645 T HN 0.909 nan 8.240 nan 0.000 0.473 646 T N -0.088 114.432 114.554 -0.057 0.000 2.886 646 T HA 0.506 4.861 4.350 0.008 0.000 0.330 646 T C -0.050 174.621 174.700 -0.049 0.000 1.488 646 T CA -0.521 61.551 62.100 -0.047 0.000 1.054 646 T CB 1.433 70.261 68.868 -0.067 0.000 1.348 646 T HN 0.598 nan 8.240 nan 0.000 0.489 647 S N 1.674 117.353 115.700 -0.036 0.000 2.539 647 S HA 0.257 4.732 4.470 0.008 0.000 0.221 647 S C 0.524 175.111 174.600 -0.023 0.000 0.987 647 S CA -0.356 57.825 58.200 -0.033 0.000 0.929 647 S CB 0.183 63.361 63.200 -0.038 0.000 0.832 647 S HN 0.441 nan 8.310 nan 0.000 0.492 648 R N 1.465 121.937 120.500 -0.046 0.000 2.835 648 R HA 0.283 4.628 4.340 0.008 0.000 0.290 648 R C 0.776 177.022 176.300 -0.090 0.000 1.410 648 R CA -0.247 55.812 56.100 -0.068 0.000 1.590 648 R CB 0.044 30.271 30.300 -0.122 0.000 1.288 648 R HN 0.233 nan 8.270 nan 0.000 0.637 649 K N 1.412 121.779 120.400 -0.054 0.000 2.113 649 K HA -0.203 4.122 4.320 0.008 0.000 0.208 649 K C 1.040 177.605 176.600 -0.060 0.000 1.047 649 K CA 2.254 58.507 56.287 -0.056 0.000 0.928 649 K CB 0.308 32.795 32.500 -0.021 0.000 0.716 649 K HN 0.314 nan 8.250 nan 0.000 0.446 650 D N 0.304 120.674 120.400 -0.051 0.000 2.104 650 D HA -0.163 4.481 4.640 0.008 0.000 0.194 650 D C 1.962 178.207 176.300 -0.091 0.000 0.994 650 D CA 1.289 55.258 54.000 -0.050 0.000 0.830 650 D CB -0.637 40.146 40.800 -0.028 0.000 0.959 650 D HN 0.148 nan 8.370 nan 0.000 0.452 651 V N 0.576 120.392 119.914 -0.163 0.000 2.295 651 V HA -0.223 3.902 4.120 0.008 0.000 0.246 651 V C 2.732 178.678 176.094 -0.246 0.000 1.049 651 V CA 1.189 63.319 62.300 -0.283 0.000 1.024 651 V CB -0.542 30.912 31.823 -0.616 0.000 0.648 651 V HN 0.094 nan 8.190 nan 0.000 0.447 652 L N -0.309 120.799 121.223 -0.192 0.000 2.131 652 L HA -0.196 4.149 4.340 0.008 0.000 0.210 652 L C 2.458 179.290 176.870 -0.063 0.000 1.092 652 L CA 1.781 56.551 54.840 -0.116 0.000 0.759 652 L CB -0.953 41.076 42.059 -0.049 0.000 0.903 652 L HN 0.397 nan 8.230 nan 0.000 0.435 653 Q N -0.283 119.484 119.800 -0.055 0.000 2.046 653 Q HA -0.211 4.134 4.340 0.008 0.000 0.200 653 Q C 2.052 178.032 176.000 -0.033 0.000 0.975 653 Q CA 1.548 57.335 55.803 -0.025 0.000 0.836 653 Q CB 0.041 28.766 28.738 -0.020 0.000 0.896 653 Q HN 0.559 nan 8.270 nan 0.000 0.428 654 E N -0.065 120.103 120.200 -0.053 0.000 2.160 654 E HA -0.182 4.173 4.350 0.008 0.000 0.195 654 E C 1.666 178.235 176.600 -0.052 0.000 0.991 654 E CA 1.117 57.492 56.400 -0.042 0.000 0.810 654 E CB -0.063 29.612 29.700 -0.043 0.000 0.742 654 E HN 0.476 nan 8.360 nan 0.000 0.466 655 M N -0.041 119.499 119.600 -0.099 0.000 2.618 655 M HA -0.000 4.484 4.480 0.008 0.000 0.240 655 M C -0.135 176.134 176.300 -0.051 0.000 1.123 655 M CA 0.648 55.881 55.300 -0.113 0.000 1.060 655 M CB 0.145 32.617 32.600 -0.212 0.000 1.535 655 M HN 0.001 nan 8.290 nan 0.000 0.507 656 E N -1.327 118.857 120.200 -0.025 0.000 3.496 656 E HA -0.294 4.061 4.350 0.008 0.000 0.300 656 E C 0.965 177.570 176.600 0.009 0.000 0.877 656 E CA 0.773 57.171 56.400 -0.003 0.000 1.050 656 E CB -1.566 28.133 29.700 -0.002 0.000 1.532 656 E HN 0.605 nan 8.360 nan 0.000 0.447 657 M N 0.217 119.828 119.600 0.020 0.000 2.319 657 M HA -0.020 4.465 4.480 0.008 0.000 0.265 657 M C 1.898 178.306 176.300 0.180 0.000 1.068 657 M CA 1.120 56.461 55.300 0.068 0.000 1.118 657 M CB 0.160 32.823 32.600 0.105 0.000 1.395 657 M HN 0.250 nan 8.290 nan 0.000 0.435 658 L N 0.012 121.328 121.223 0.154 0.000 2.191 658 L HA -0.217 4.128 4.340 0.008 0.000 0.212 658 L C 1.824 178.781 176.870 0.145 0.000 1.103 658 L CA 0.727 55.677 54.840 0.182 0.000 0.769 658 L CB -0.787 41.322 42.059 0.084 0.000 0.908 658 L HN 0.380 nan 8.230 nan 0.000 0.438 659 N N -0.093 118.655 118.700 0.079 0.000 2.459 659 N HA -0.056 4.689 4.740 0.008 0.000 0.181 659 N C 1.689 177.218 175.510 0.032 0.000 1.046 659 N CA 1.088 54.167 53.050 0.048 0.000 0.904 659 N CB 0.272 38.772 38.487 0.023 0.000 0.964 659 N HN 0.305 nan 8.380 nan 0.000 0.444 660 A N 0.078 122.905 122.820 0.012 0.000 1.943 660 A HA 0.132 4.457 4.320 0.008 0.000 0.213 660 A C 0.607 178.125 177.584 -0.111 0.000 1.181 660 A CA 0.140 52.122 52.037 -0.092 0.000 0.653 660 A CB -0.266 18.612 19.000 -0.202 0.000 0.833 660 A HN 0.067 nan 8.150 nan 0.000 0.451 661 F N 0.645 120.603 119.950 0.013 0.000 2.471 661 F HA 0.202 4.733 4.527 0.007 0.000 0.353 661 F C 1.742 177.555 175.800 0.022 0.000 1.113 661 F CA 0.366 58.380 58.000 0.022 0.000 1.262 661 F CB 0.970 39.982 39.000 0.020 0.000 1.146 661 F HN 0.028 nan 8.300 nan 0.000 0.578 662 S N 0.203 116.037 115.700 0.224 0.000 2.383 662 S HA -0.075 4.400 4.470 0.008 0.000 0.227 662 S C 0.782 175.456 174.600 0.124 0.000 1.026 662 S CA 1.449 59.730 58.200 0.135 0.000 0.981 662 S CB -0.067 63.200 63.200 0.112 0.000 0.818 662 S HN 0.785 nan 8.310 nan 0.000 0.472 663 T N 0.055 114.695 114.554 0.144 0.000 2.693 663 T HA 0.494 4.849 4.350 0.008 0.000 0.304 663 T C -1.741 172.982 174.700 0.037 0.000 1.471 663 T CA -0.344 61.805 62.100 0.081 0.000 0.993 663 T CB 1.513 70.415 68.868 0.056 0.000 1.554 663 T HN 0.223 nan 8.240 nan 0.000 0.496 664 T N 0.179 114.731 114.554 -0.004 0.000 2.903 664 T HA 0.793 5.148 4.350 0.008 0.000 0.299 664 T C -1.046 173.640 174.700 -0.022 0.000 1.093 664 T CA -0.758 61.306 62.100 -0.061 0.000 1.002 664 T CB 1.140 69.964 68.868 -0.073 0.000 1.127 664 T HN 0.578 nan 8.240 nan 0.000 0.488 665 I N 2.056 122.605 120.570 -0.034 0.000 2.447 665 I HA 0.296 4.471 4.170 0.008 0.000 0.287 665 I C -0.541 175.587 176.117 0.018 0.000 1.023 665 I CA -0.960 60.340 61.300 -0.000 0.000 1.083 665 I CB 1.735 39.723 38.000 -0.020 0.000 1.245 665 I HN 0.798 nan 8.210 nan 0.000 0.434 666 H N 5.913 124.971 119.070 -0.020 0.000 2.722 666 H HA 0.356 4.917 4.556 0.007 0.000 0.328 666 H C -0.956 174.381 175.328 0.016 0.000 1.067 666 H CA 0.059 56.106 56.048 -0.002 0.000 1.447 666 H CB 1.022 30.793 29.762 0.015 0.000 1.469 666 H HN 0.234 nan 8.280 nan 0.000 0.544 667 V N 9.547 129.155 119.914 -0.511 0.000 2.275 667 V HA 0.259 4.384 4.120 0.008 0.000 0.272 667 V C -2.115 173.774 176.094 -0.342 0.000 1.028 667 V CA -1.489 60.651 62.300 -0.268 0.000 0.810 667 V CB 0.783 32.516 31.823 -0.150 0.000 1.043 667 V HN 0.802 nan 8.190 nan 0.000 0.453 668 P HA 0.280 nan 4.420 nan 0.000 0.279 668 P C -0.507 176.859 177.300 0.110 0.000 1.252 668 P CA -0.526 62.634 63.100 0.100 0.000 0.811 668 P CB 1.281 33.177 31.700 0.327 0.000 1.035 669 N N 0.360 119.043 118.700 -0.028 0.000 2.381 669 N HA 0.230 4.975 4.740 0.008 0.000 0.254 669 N C 0.365 175.722 175.510 -0.255 0.000 1.264 669 N CA -0.480 52.398 53.050 -0.287 0.000 0.942 669 N CB -0.090 37.971 38.487 -0.709 0.000 1.190 669 N HN 0.373 nan 8.380 nan 0.000 0.495 670 I N 0.963 121.184 120.570 -0.582 0.000 2.618 670 I HA -0.019 4.156 4.170 0.008 0.000 0.284 670 I C 1.080 177.084 176.117 -0.189 0.000 1.146 670 I CA 0.213 61.106 61.300 -0.679 0.000 1.425 670 I CB 0.703 38.240 38.000 -0.771 0.000 1.383 670 I HN 0.568 nan 8.210 nan 0.000 0.562 671 A N 4.377 127.207 122.820 0.017 0.000 2.358 671 A HA 0.205 4.530 4.320 0.008 0.000 0.223 671 A C 0.687 178.331 177.584 0.101 0.000 1.218 671 A CA 0.328 52.436 52.037 0.118 0.000 0.942 671 A CB 0.204 19.320 19.000 0.194 0.000 1.005 671 A HN 0.697 nan 8.150 nan 0.000 0.514 672 T N -5.044 109.561 114.554 0.086 0.000 2.916 672 T HA 0.542 4.897 4.350 0.008 0.000 0.292 672 T C 1.208 175.939 174.700 0.053 0.000 1.055 672 T CA 0.180 62.324 62.100 0.074 0.000 1.009 672 T CB 1.386 70.307 68.868 0.089 0.000 1.118 672 T HN 0.346 nan 8.240 nan 0.000 0.497 673 G N 0.607 109.433 108.800 0.043 0.000 2.442 673 G HA2 -0.150 3.815 3.960 0.008 0.000 0.219 673 G HA3 -0.150 3.815 3.960 0.008 0.000 0.219 673 G C 1.066 175.991 174.900 0.043 0.000 1.141 673 G CA 0.765 45.885 45.100 0.033 0.000 0.763 673 G HN 0.756 nan 8.290 nan 0.000 0.554 674 E N 0.746 120.979 120.200 0.055 0.000 2.051 674 E HA -0.099 4.255 4.350 0.008 0.000 0.192 674 E C 2.712 179.368 176.600 0.094 0.000 0.991 674 E CA 1.165 57.604 56.400 0.065 0.000 0.799 674 E CB -0.400 29.340 29.700 0.067 0.000 0.748 674 E HN 0.571 nan 8.360 nan 0.000 0.449 675 Q N -0.124 119.753 119.800 0.129 0.000 2.124 675 Q HA -0.103 4.242 4.340 0.008 0.000 0.202 675 Q C 2.087 178.157 176.000 0.117 0.000 0.977 675 Q CA 0.761 56.691 55.803 0.212 0.000 0.850 675 Q CB -0.179 28.749 28.738 0.317 0.000 0.901 675 Q HN 0.219 nan 8.270 nan 0.000 0.429 676 L N 0.884 122.129 121.223 0.037 0.000 2.056 676 L HA -0.138 4.207 4.340 0.008 0.000 0.207 676 L C 1.978 178.870 176.870 0.036 0.000 1.078 676 L CA 1.594 56.435 54.840 0.003 0.000 0.749 676 L CB -0.670 41.394 42.059 0.008 0.000 0.901 676 L HN 0.314 nan 8.230 nan 0.000 0.433 677 L N -0.163 121.085 121.223 0.042 0.000 2.093 677 L HA -0.209 4.136 4.340 0.008 0.000 0.208 677 L C 2.540 179.440 176.870 0.050 0.000 1.085 677 L CA 1.224 56.082 54.840 0.030 0.000 0.755 677 L CB -0.425 41.648 42.059 0.024 0.000 0.904 677 L HN 0.268 nan 8.230 nan 0.000 0.435 678 E N 0.637 120.887 120.200 0.082 0.000 2.077 678 E HA -0.217 4.138 4.350 0.008 0.000 0.193 678 E C 2.122 178.794 176.600 0.121 0.000 0.989 678 E CA 1.584 58.047 56.400 0.105 0.000 0.800 678 E CB -0.105 29.683 29.700 0.147 0.000 0.746 678 E HN 0.368 nan 8.360 nan 0.000 0.452 679 A N 0.562 123.462 122.820 0.134 0.000 1.877 679 A HA -0.154 4.170 4.320 0.008 0.000 0.216 679 A C 2.350 179.982 177.584 0.080 0.000 1.186 679 A CA 1.617 53.726 52.037 0.119 0.000 0.620 679 A CB -0.882 18.135 19.000 0.028 0.000 0.822 679 A HN 0.346 nan 8.150 nan 0.000 0.443 680 L N -0.797 120.462 121.223 0.059 0.000 2.042 680 L HA -0.237 4.108 4.340 0.008 0.000 0.210 680 L C 2.694 179.605 176.870 0.067 0.000 1.076 680 L CA 1.951 56.829 54.840 0.062 0.000 0.749 680 L CB -0.576 41.486 42.059 0.005 0.000 0.893 680 L HN 0.639 nan 8.230 nan 0.000 0.432 681 E N 0.805 121.039 120.200 0.056 0.000 2.031 681 E HA -0.221 4.134 4.350 0.008 0.000 0.193 681 E C 2.359 178.987 176.600 0.046 0.000 0.994 681 E CA 1.117 57.546 56.400 0.048 0.000 0.800 681 E CB -0.068 29.657 29.700 0.043 0.000 0.752 681 E HN 0.449 nan 8.360 nan 0.000 0.447 682 L N 0.600 121.858 121.223 0.058 0.000 2.191 682 L HA -0.160 4.184 4.340 0.008 0.000 0.212 682 L C 2.372 179.268 176.870 0.044 0.000 1.103 682 L CA 0.651 55.523 54.840 0.054 0.000 0.769 682 L CB -0.190 41.915 42.059 0.076 0.000 0.908 682 L HN 0.270 nan 8.230 nan 0.000 0.438 683 L N -0.626 120.625 121.223 0.046 0.000 2.375 683 L HA 0.157 4.502 4.340 0.008 0.000 0.215 683 L C 1.258 178.132 176.870 0.007 0.000 1.108 683 L CA 0.312 55.169 54.840 0.028 0.000 0.830 683 L CB -0.514 41.565 42.059 0.034 0.000 0.959 683 L HN 0.386 nan 8.230 nan 0.000 0.457 684 G N 1.366 110.176 108.800 0.017 0.000 2.370 684 G HA2 -0.321 3.644 3.960 0.008 0.000 0.293 684 G HA3 -0.321 3.644 3.960 0.008 0.000 0.293 684 G C 0.220 175.093 174.900 -0.044 0.000 0.992 684 G CA 0.792 45.892 45.100 0.001 0.000 1.247 684 G HN 0.530 nan 8.290 nan 0.000 0.505 685 N N -1.169 117.491 118.700 -0.066 0.000 2.407 685 N HA 0.313 5.057 4.740 0.008 0.000 0.182 685 N C 0.395 175.648 175.510 -0.427 0.000 1.079 685 N CA 0.136 53.023 53.050 -0.273 0.000 0.882 685 N CB 0.362 38.597 38.487 -0.421 0.000 1.106 685 N HN 0.422 nan 8.380 nan 0.000 0.461 686 F N 1.335 121.213 119.950 -0.120 0.000 2.483 686 F HA 0.454 4.985 4.527 0.008 0.000 0.329 686 F C 0.573 176.328 175.800 -0.075 0.000 1.064 686 F CA -1.045 56.886 58.000 -0.115 0.000 0.986 686 F CB 1.049 39.948 39.000 -0.169 0.000 1.218 686 F HN -0.398 nan 8.300 nan 0.000 0.484 687 K N 0.982 121.460 120.400 0.130 0.000 2.126 687 K HA 0.091 4.416 4.320 0.008 0.000 0.257 687 K C 0.390 177.027 176.600 0.062 0.000 1.007 687 K CA -0.563 55.762 56.287 0.063 0.000 0.928 687 K CB 0.647 33.170 32.500 0.039 0.000 1.013 687 K HN 0.552 nan 8.250 nan 0.000 0.473 688 D N 1.729 122.150 120.400 0.034 0.000 2.149 688 D HA -0.231 4.414 4.640 0.008 0.000 0.194 688 D C 1.636 177.945 176.300 0.014 0.000 1.001 688 D CA 1.639 55.651 54.000 0.021 0.000 0.849 688 D CB 0.119 40.926 40.800 0.013 0.000 0.939 688 D HN 0.514 nan 8.370 nan 0.000 0.449 689 K N 1.013 121.423 120.400 0.016 0.000 2.063 689 K HA -0.191 4.134 4.320 0.008 0.000 0.208 689 K C 1.916 178.519 176.600 0.005 0.000 1.048 689 K CA 1.323 57.615 56.287 0.008 0.000 0.928 689 K CB 0.092 32.598 32.500 0.009 0.000 0.713 689 K HN 0.138 nan 8.250 nan 0.000 0.442 690 E N 0.066 120.282 120.200 0.026 0.000 2.047 690 E HA -0.160 4.195 4.350 0.008 0.000 0.191 690 E C 2.216 178.772 176.600 -0.074 0.000 0.987 690 E CA 1.078 57.486 56.400 0.015 0.000 0.799 690 E CB -0.012 29.773 29.700 0.142 0.000 0.752 690 E HN 0.296 nan 8.360 nan 0.000 0.449 691 R N 0.316 120.784 120.500 -0.054 0.000 2.120 691 R HA -0.076 4.269 4.340 0.008 0.000 0.234 691 R C 2.387 178.648 176.300 -0.065 0.000 1.123 691 R CA 1.485 57.526 56.100 -0.099 0.000 0.975 691 R CB -0.320 29.958 30.300 -0.038 0.000 0.866 691 R HN 0.117 nan 8.270 nan 0.000 0.446 692 T N 0.207 114.741 114.554 -0.034 0.000 2.708 692 T HA -0.119 4.235 4.350 0.008 0.000 0.266 692 T C 1.835 176.518 174.700 -0.027 0.000 1.037 692 T CA 1.828 63.915 62.100 -0.023 0.000 1.146 692 T CB -0.248 68.613 68.868 -0.012 0.000 0.865 692 T HN 0.302 nan 8.240 nan 0.000 0.435 693 T N 2.361 116.895 114.554 -0.033 0.000 2.652 693 T HA -0.013 4.342 4.350 0.008 0.000 0.267 693 T C 1.995 176.674 174.700 -0.034 0.000 1.039 693 T CA 1.081 63.163 62.100 -0.029 0.000 1.153 693 T CB -0.482 68.369 68.868 -0.028 0.000 0.863 693 T HN 0.317 nan 8.240 nan 0.000 0.428 694 I N 1.459 121.991 120.570 -0.063 0.000 2.163 694 I HA -0.236 3.939 4.170 0.008 0.000 0.243 694 I C 2.973 179.075 176.117 -0.024 0.000 1.085 694 I CA 1.253 62.524 61.300 -0.050 0.000 1.347 694 I CB -0.613 37.308 38.000 -0.130 0.000 1.044 694 I HN 0.205 nan 8.210 nan 0.000 0.408 695 A N 0.431 123.232 122.820 -0.032 0.000 1.892 695 A HA -0.298 4.027 4.320 0.008 0.000 0.218 695 A C 2.247 179.827 177.584 -0.007 0.000 1.188 695 A CA 1.878 53.907 52.037 -0.014 0.000 0.631 695 A CB -0.792 18.200 19.000 -0.013 0.000 0.822 695 A HN 0.522 nan 8.150 nan 0.000 0.447 696 Q N -1.077 118.718 119.800 -0.010 0.000 2.181 696 Q HA -0.206 4.139 4.340 0.008 0.000 0.205 696 Q C 1.968 177.966 176.000 -0.004 0.000 0.980 696 Q CA 1.450 57.249 55.803 -0.006 0.000 0.862 696 Q CB -0.137 28.596 28.738 -0.008 0.000 0.905 696 Q HN 0.641 nan 8.270 nan 0.000 0.429 697 Q N -0.628 119.169 119.800 -0.005 0.000 2.402 697 Q HA -0.010 4.335 4.340 0.008 0.000 0.206 697 Q C 1.924 177.923 176.000 -0.002 0.000 0.919 697 Q CA 0.997 56.798 55.803 -0.004 0.000 0.923 697 Q CB 0.927 29.662 28.738 -0.005 0.000 1.048 697 Q HN 0.444 nan 8.270 nan 0.000 0.515 698 V N -3.524 116.391 119.914 0.002 0.000 3.539 698 V HA 0.306 4.430 4.120 0.008 0.000 0.262 698 V C 0.849 176.950 176.094 0.012 0.000 1.381 698 V CA -0.264 62.040 62.300 0.006 0.000 1.060 698 V CB 0.140 31.970 31.823 0.011 0.000 0.842 698 V HN -0.072 nan 8.190 nan 0.000 0.445 699 K N 1.596 122.002 120.400 0.010 0.000 2.485 699 K HA 0.366 4.691 4.320 0.008 0.000 0.277 699 K C 1.229 177.838 176.600 0.015 0.000 0.990 699 K CA 1.173 57.469 56.287 0.014 0.000 0.994 699 K CB 0.285 32.792 32.500 0.011 0.000 0.906 699 K HN 0.954 nan 8.250 nan 0.000 0.488 700 G N 2.690 111.502 108.800 0.020 0.000 2.168 700 G HA2 -0.308 3.657 3.960 0.008 0.000 0.257 700 G HA3 -0.308 3.657 3.960 0.008 0.000 0.257 700 G C -0.424 174.487 174.900 0.018 0.000 0.997 700 G CA 0.982 46.094 45.100 0.019 0.000 0.708 700 G HN 0.602 nan 8.290 nan 0.000 0.520 701 K N -0.863 119.550 120.400 0.020 0.000 2.346 701 K HA 0.691 5.016 4.320 0.008 0.000 0.238 701 K C -0.140 176.477 176.600 0.029 0.000 1.039 701 K CA -1.025 55.274 56.287 0.019 0.000 0.861 701 K CB 1.611 34.119 32.500 0.013 0.000 1.278 701 K HN 0.071 nan 8.250 nan 0.000 0.460 702 K N 1.222 121.640 120.400 0.030 0.000 2.207 702 K HA 0.485 4.810 4.320 0.008 0.000 0.255 702 K C -0.644 175.987 176.600 0.052 0.000 0.941 702 K CA -0.773 55.541 56.287 0.046 0.000 0.825 702 K CB 1.879 34.406 32.500 0.045 0.000 1.119 702 K HN 0.460 nan 8.250 nan 0.000 0.430 703 V N -1.545 118.414 119.914 0.075 0.000 3.158 703 V HA 0.683 4.808 4.120 0.008 0.000 0.311 703 V C -1.936 174.273 176.094 0.192 0.000 1.181 703 V CA -0.980 61.372 62.300 0.086 0.000 1.054 703 V CB 1.980 33.816 31.823 0.021 0.000 1.085 703 V HN 0.987 nan 8.190 nan 0.000 0.446 704 W N 2.423 123.690 121.300 -0.055 0.000 2.527 704 W HA 0.817 5.482 4.660 0.007 0.000 0.293 704 W C -1.628 174.853 176.519 -0.064 0.000 1.036 704 W CA -0.592 56.723 57.345 -0.050 0.000 1.233 704 W CB 1.066 30.509 29.460 -0.028 0.000 1.116 704 W HN 0.878 nan 8.180 nan 0.000 0.335 705 I N 4.255 124.590 120.570 -0.392 0.000 2.722 705 I HA 0.669 4.843 4.170 0.008 0.000 0.292 705 I C 0.280 176.121 176.117 -0.459 0.000 1.267 705 I CA -0.804 60.249 61.300 -0.413 0.000 1.036 705 I CB 1.665 39.531 38.000 -0.224 0.000 1.281 705 I HN 0.401 nan 8.210 nan 0.000 0.423 706 G N 4.957 113.514 108.800 -0.405 0.000 2.467 706 G HA2 0.250 4.215 3.960 0.008 0.000 0.257 706 G HA3 0.250 4.215 3.960 0.008 0.000 0.257 706 G C 0.563 175.326 174.900 -0.230 0.000 1.227 706 G CA -0.366 44.555 45.100 -0.298 0.000 0.835 706 G HN 0.744 nan 8.290 nan 0.000 0.556 707 I N 1.059 121.488 120.570 -0.235 0.000 2.248 707 I HA -0.178 3.997 4.170 0.008 0.000 0.248 707 I C 2.499 178.562 176.117 -0.090 0.000 1.107 707 I CA 1.787 62.974 61.300 -0.189 0.000 1.373 707 I CB -0.046 37.896 38.000 -0.096 0.000 1.055 707 I HN 0.683 nan 8.210 nan 0.000 0.418 708 K N 0.227 120.592 120.400 -0.059 0.000 2.097 708 K HA -0.265 4.059 4.320 0.008 0.000 0.205 708 K C 2.266 178.798 176.600 -0.114 0.000 1.050 708 K CA 1.633 57.880 56.287 -0.068 0.000 0.938 708 K CB -0.137 32.327 32.500 -0.059 0.000 0.718 708 K HN 0.187 nan 8.250 nan 0.000 0.442 709 K N 0.901 121.233 120.400 -0.113 0.000 2.057 709 K HA -0.129 4.196 4.320 0.008 0.000 0.206 709 K C 1.978 178.538 176.600 -0.066 0.000 1.050 709 K CA 0.970 57.190 56.287 -0.112 0.000 0.935 709 K CB -0.352 32.123 32.500 -0.042 0.000 0.715 709 K HN 0.149 nan 8.250 nan 0.000 0.439 710 L N 0.858 122.043 121.223 -0.064 0.000 2.042 710 L HA -0.090 4.255 4.340 0.008 0.000 0.210 710 L C 1.801 178.706 176.870 0.059 0.000 1.076 710 L CA 1.648 56.491 54.840 0.004 0.000 0.749 710 L CB -0.469 41.570 42.059 -0.034 0.000 0.893 710 L HN 0.278 nan 8.230 nan 0.000 0.432 711 L N -1.411 119.817 121.223 0.009 0.000 2.042 711 L HA -0.259 4.086 4.340 0.008 0.000 0.210 711 L C 2.559 179.441 176.870 0.020 0.000 1.076 711 L CA 1.738 56.587 54.840 0.015 0.000 0.749 711 L CB -0.599 41.452 42.059 -0.013 0.000 0.893 711 L HN 0.421 nan 8.230 nan 0.000 0.432 712 M N -0.136 119.461 119.600 -0.006 0.000 2.132 712 M HA -0.129 4.356 4.480 0.008 0.000 0.263 712 M C 2.063 178.388 176.300 0.042 0.000 1.065 712 M CA 1.768 57.064 55.300 -0.007 0.000 1.122 712 M CB -0.300 32.269 32.600 -0.052 0.000 1.365 712 M HN 0.059 nan 8.290 nan 0.000 0.411 713 L N -0.794 120.473 121.223 0.074 0.000 2.046 713 L HA -0.205 4.140 4.340 0.008 0.000 0.208 713 L C 2.380 179.425 176.870 0.291 0.000 1.077 713 L CA 1.225 56.145 54.840 0.135 0.000 0.747 713 L CB -0.893 41.211 42.059 0.075 0.000 0.896 713 L HN 0.334 nan 8.230 nan 0.000 0.432 714 I N -0.140 120.624 120.570 0.324 0.000 2.113 714 I HA -0.284 3.891 4.170 0.008 0.000 0.238 714 I C 2.607 178.786 176.117 0.104 0.000 1.070 714 I CA 1.237 62.706 61.300 0.281 0.000 1.332 714 I CB -0.260 37.831 38.000 0.151 0.000 1.044 714 I HN 0.210 nan 8.210 nan 0.000 0.402 715 E N 0.813 121.042 120.200 0.049 0.000 2.118 715 E HA -0.225 4.130 4.350 0.008 0.000 0.195 715 E C 2.191 178.803 176.600 0.020 0.000 0.992 715 E CA 1.603 58.003 56.400 0.001 0.000 0.804 715 E CB -0.163 29.533 29.700 -0.007 0.000 0.741 715 E HN 0.371 nan 8.360 nan 0.000 0.458 716 M N -0.787 118.846 119.600 0.056 0.000 2.175 716 M HA -0.111 4.374 4.480 0.008 0.000 0.264 716 M C 2.257 178.606 176.300 0.081 0.000 1.063 716 M CA 1.214 56.547 55.300 0.055 0.000 1.119 716 M CB -0.072 32.563 32.600 0.058 0.000 1.377 716 M HN -0.024 nan 8.290 nan 0.000 0.415 717 S N 1.054 116.842 115.700 0.147 0.000 2.382 717 S HA -0.053 4.422 4.470 0.008 0.000 0.228 717 S C 1.771 176.423 174.600 0.087 0.000 1.027 717 S CA 1.058 59.372 58.200 0.191 0.000 0.991 717 S CB -0.440 62.996 63.200 0.393 0.000 0.823 717 S HN 0.430 nan 8.310 nan 0.000 0.469 718 L N 1.341 122.561 121.223 -0.003 0.000 2.549 718 L HA -0.046 4.299 4.340 0.008 0.000 0.229 718 L C 2.023 178.875 176.870 -0.029 0.000 1.158 718 L CA 0.549 55.346 54.840 -0.072 0.000 0.842 718 L CB -0.429 41.548 42.059 -0.136 0.000 0.952 718 L HN 0.256 nan 8.230 nan 0.000 0.452 719 Q N -0.842 118.959 119.800 0.001 0.000 2.424 719 Q HA 0.146 4.491 4.340 0.008 0.000 0.204 719 Q C 0.817 176.823 176.000 0.009 0.000 0.933 719 Q CA 0.469 56.272 55.803 -0.000 0.000 0.929 719 Q CB 0.141 28.880 28.738 0.002 0.000 1.037 719 Q HN 0.378 nan 8.270 nan 0.000 0.511 720 M N 0.978 120.598 119.600 0.034 0.000 2.227 720 M HA 0.141 4.626 4.480 0.008 0.000 0.316 720 M C 0.173 176.510 176.300 0.061 0.000 1.144 720 M CA -0.261 55.068 55.300 0.050 0.000 1.121 720 M CB 0.171 32.837 32.600 0.111 0.000 1.440 720 M HN -0.073 nan 8.290 nan 0.000 0.473 721 D N 1.975 122.419 120.400 0.073 0.000 2.414 721 D HA 0.081 4.726 4.640 0.008 0.000 0.242 721 D C -1.562 174.839 176.300 0.167 0.000 1.129 721 D CA -1.012 53.052 54.000 0.107 0.000 0.885 721 D CB 0.441 41.314 40.800 0.122 0.000 1.198 721 D HN 0.248 nan 8.370 nan 0.000 0.437 722 P HA -0.243 nan 4.420 nan 0.000 0.219 722 P C 1.201 178.559 177.300 0.097 0.000 1.158 722 P CA 1.585 64.733 63.100 0.080 0.000 0.895 722 P CB 0.156 31.885 31.700 0.049 0.000 0.792 723 E N -1.820 118.450 120.200 0.118 0.000 2.409 723 E HA -0.170 4.185 4.350 0.008 0.000 0.198 723 E C 0.778 177.279 176.600 -0.166 0.000 1.024 723 E CA 1.313 57.702 56.400 -0.019 0.000 0.861 723 E CB -0.846 28.815 29.700 -0.065 0.000 0.788 723 E HN 0.447 nan 8.360 nan 0.000 0.521 724 Y N 0.294 120.622 120.300 0.047 0.000 2.500 724 Y HA 0.335 4.890 4.550 0.008 0.000 0.246 724 Y C 2.046 177.999 175.900 0.089 0.000 1.146 724 Y CA -0.710 57.425 58.100 0.058 0.000 1.230 724 Y CB 0.370 38.856 38.460 0.045 0.000 1.214 724 Y HN -0.097 nan 8.280 nan 0.000 0.526 725 R N -0.207 120.427 120.500 0.223 0.000 2.080 725 R HA -0.133 4.211 4.340 0.008 0.000 0.236 725 R C 1.864 178.349 176.300 0.309 0.000 1.137 725 R CA 1.849 58.091 56.100 0.237 0.000 0.943 725 R CB -0.853 29.558 30.300 0.185 0.000 0.846 725 R HN 0.167 nan 8.270 nan 0.000 0.431 726 V N 1.490 121.551 119.914 0.245 0.000 2.295 726 V HA -0.247 3.878 4.120 0.008 0.000 0.246 726 V C 2.498 178.699 176.094 0.178 0.000 1.049 726 V CA 1.651 64.062 62.300 0.186 0.000 1.024 726 V CB -0.523 31.343 31.823 0.072 0.000 0.648 726 V HN 0.268 nan 8.190 nan 0.000 0.447 727 R N 0.396 120.974 120.500 0.130 0.000 2.096 727 R HA -0.209 4.136 4.340 0.008 0.000 0.240 727 R C 2.271 178.655 176.300 0.140 0.000 1.139 727 R CA 1.808 57.975 56.100 0.111 0.000 0.952 727 R CB -0.743 29.622 30.300 0.109 0.000 0.854 727 R HN 0.400 nan 8.270 nan 0.000 0.436 728 K N 0.459 120.972 120.400 0.188 0.000 2.026 728 K HA -0.133 4.192 4.320 0.008 0.000 0.208 728 K C 1.941 178.647 176.600 0.177 0.000 1.048 728 K CA 1.227 57.616 56.287 0.170 0.000 0.929 728 K CB -0.690 31.921 32.500 0.185 0.000 0.713 728 K HN 0.045 nan 8.250 nan 0.000 0.439 729 F N 0.717 120.722 119.950 0.092 0.000 2.069 729 F HA -0.199 4.333 4.527 0.009 0.000 0.298 729 F C 1.609 177.412 175.800 0.006 0.000 1.113 729 F CA 1.453 59.492 58.000 0.066 0.000 1.214 729 F CB -0.289 38.741 39.000 0.050 0.000 0.978 729 F HN -0.017 nan 8.300 nan 0.000 0.474 730 L N 0.034 121.251 121.223 -0.010 0.000 2.131 730 L HA -0.149 4.196 4.340 0.008 0.000 0.210 730 L C 2.728 179.526 176.870 -0.120 0.000 1.092 730 L CA 1.692 56.458 54.840 -0.123 0.000 0.759 730 L CB -2.405 39.648 42.059 -0.010 0.000 0.903 730 L HN 0.318 nan 8.230 nan 0.000 0.435 731 A N 0.038 122.829 122.820 -0.050 0.000 1.873 731 A HA -0.157 4.167 4.320 0.008 0.000 0.215 731 A C 2.388 179.931 177.584 -0.068 0.000 1.186 731 A CA 1.227 53.243 52.037 -0.034 0.000 0.616 731 A CB -0.607 18.399 19.000 0.010 0.000 0.823 731 A HN 0.352 nan 8.150 nan 0.000 0.442 732 L N -1.130 120.039 121.223 -0.090 0.000 2.046 732 L HA -0.175 4.169 4.340 0.008 0.000 0.208 732 L C 2.551 179.321 176.870 -0.166 0.000 1.077 732 L CA 1.213 55.990 54.840 -0.104 0.000 0.747 732 L CB -0.519 41.488 42.059 -0.087 0.000 0.896 732 L HN 0.447 nan 8.230 nan 0.000 0.432 733 L N 0.005 121.045 121.223 -0.305 0.000 2.131 733 L HA -0.189 4.156 4.340 0.008 0.000 0.210 733 L C 2.702 179.476 176.870 -0.159 0.000 1.092 733 L CA 1.559 56.212 54.840 -0.313 0.000 0.759 733 L CB -0.582 41.166 42.059 -0.519 0.000 0.903 733 L HN 0.130 nan 8.230 nan 0.000 0.435 734 R N 0.010 120.435 120.500 -0.126 0.000 2.062 734 R HA -0.108 4.237 4.340 0.008 0.000 0.231 734 R C 0.886 177.164 176.300 -0.037 0.000 1.136 734 R CA 1.265 57.325 56.100 -0.067 0.000 0.948 734 R CB -0.238 30.031 30.300 -0.052 0.000 0.845 734 R HN 0.675 nan 8.270 nan 0.000 0.430 735 E N 0.000 120.180 120.200 -0.034 0.000 2.725 735 E HA 0.000 4.355 4.350 0.008 0.000 0.291 735 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 735 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 735 E HN 0.000 nan 8.360 nan 0.000 0.440