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 3ebb_1_D DATA FIRST_RESID 532 DATA SEQUENCE NIYFPKKEAV TFDQANPTQI LGKLKELNGT APEEKKLTED DLILLEKILS DATA SEQUENCE LICNSSSEKP TVQQLQILWK AINCPEDIVF PALDILRLSI KHPSVNENFC DATA SEQUENCE NEKEGAQFSS HLINLLNPKG KPANQLLALR TFCNCFVGQA GQKLXXSQRE DATA SEQUENCE SLXSHAIELK SXSNKNIHIA LATLALNYSV CFHKDXXIEG KAQCLSLIST DATA SEQUENCE ILEVVQDLEA TFRLLVALGT LISDDSNAVQ LAKSLGVDSQ IKKYSSVSEP DATA SEQUENCE AKVSECCRFI LNLL 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 532 N HA 0.000 nan 4.740 nan 0.000 0.220 532 N C 0.000 175.136 175.510 -0.624 0.000 1.280 532 N CA 0.000 52.609 53.050 -0.735 0.000 0.885 532 N CB 0.000 37.596 38.487 -1.485 0.000 1.341 533 I N -3.586 116.561 120.570 -0.706 0.000 3.176 533 I HA 0.064 4.234 4.170 0.000 0.000 0.275 533 I C 0.228 175.987 176.117 -0.596 0.000 1.298 533 I CA 0.845 61.771 61.300 -0.623 0.000 1.445 533 I CB -0.445 37.164 38.000 -0.651 0.000 1.075 533 I HN 0.442 nan 8.210 nan 0.000 0.482 534 Y N 1.578 121.712 120.300 -0.276 0.000 2.464 534 Y HA 0.365 4.915 4.550 0.000 0.000 0.288 534 Y C 0.626 176.512 175.900 -0.023 0.000 1.133 534 Y CA -0.472 57.579 58.100 -0.081 0.000 1.223 534 Y CB 0.021 38.501 38.460 0.034 0.000 1.187 534 Y HN 0.297 nan 8.280 nan 0.000 0.539 535 F N -2.364 117.558 119.950 -0.048 0.000 2.741 535 F HA 0.728 5.255 4.527 0.000 0.000 0.313 535 F C -3.382 172.331 175.800 -0.146 0.000 1.153 535 F CA -3.145 54.788 58.000 -0.111 0.000 0.931 535 F CB 0.689 39.623 39.000 -0.111 0.000 1.335 535 F HN -0.390 nan 8.300 nan 0.000 0.460 536 P HA 0.163 nan 4.420 nan 0.000 0.280 536 P C -1.146 176.098 177.300 -0.094 0.000 1.244 536 P CA -0.284 62.775 63.100 -0.070 0.000 0.784 536 P CB 1.264 32.628 31.700 -0.559 0.000 0.913 537 K N 3.020 123.377 120.400 -0.073 0.000 2.298 537 K HA 0.105 4.425 4.320 0.000 0.000 0.280 537 K C 0.980 177.567 176.600 -0.021 0.000 1.032 537 K CA -0.050 56.213 56.287 -0.040 0.000 0.958 537 K CB 1.128 33.604 32.500 -0.040 0.000 0.978 537 K HN 0.440 nan 8.250 nan 0.000 0.472 538 K N 1.597 122.007 120.400 0.017 0.000 2.358 538 K HA 0.095 4.415 4.320 0.000 0.000 0.200 538 K C -0.104 176.524 176.600 0.046 0.000 1.030 538 K CA 0.353 56.681 56.287 0.069 0.000 1.097 538 K CB 0.707 33.252 32.500 0.074 0.000 0.862 538 K HN 0.552 nan 8.250 nan 0.000 0.534 539 E N -0.044 120.164 120.200 0.014 0.000 2.408 539 E HA 0.399 4.749 4.350 0.000 0.000 0.275 539 E C -1.404 175.182 176.600 -0.023 0.000 0.935 539 E CA -0.813 55.591 56.400 0.007 0.000 0.775 539 E CB 2.020 31.724 29.700 0.007 0.000 1.277 539 E HN 0.074 nan 8.360 nan 0.000 0.455 540 A N 1.174 123.982 122.820 -0.020 0.000 2.520 540 A HA 0.228 4.548 4.320 0.000 0.000 0.235 540 A C 0.002 177.540 177.584 -0.076 0.000 1.065 540 A CA -0.121 51.876 52.037 -0.067 0.000 0.764 540 A CB 0.214 19.225 19.000 0.017 0.000 1.002 540 A HN 0.274 nan 8.150 nan 0.000 0.502 541 V N 2.850 122.685 119.914 -0.131 0.000 2.439 541 V HA 0.543 4.663 4.120 0.000 0.000 0.282 541 V C 0.768 176.733 176.094 -0.215 0.000 1.039 541 V CA 0.345 62.549 62.300 -0.160 0.000 0.913 541 V CB 1.125 32.843 31.823 -0.175 0.000 0.983 541 V HN 1.173 nan 8.190 nan 0.000 0.460 542 T N 1.311 115.719 114.554 -0.244 0.000 2.907 542 T HA 0.722 5.073 4.350 0.000 0.000 0.290 542 T C -0.865 173.579 174.700 -0.426 0.000 1.066 542 T CA -0.608 61.361 62.100 -0.217 0.000 1.012 542 T CB 1.635 70.487 68.868 -0.026 0.000 1.184 542 T HN 0.135 nan 8.240 nan 0.000 0.522 543 F N 1.389 121.372 119.950 0.055 0.000 2.293 543 F HA 0.377 4.904 4.527 0.000 0.000 0.370 543 F C 0.595 176.420 175.800 0.042 0.000 1.090 543 F CA -0.838 57.191 58.000 0.048 0.000 1.133 543 F CB 1.124 40.155 39.000 0.051 0.000 1.360 543 F HN 0.581 nan 8.300 nan 0.000 0.489 544 D N 1.198 121.682 120.400 0.139 0.000 2.407 544 D HA 0.009 4.649 4.640 0.000 0.000 0.208 544 D C 0.302 176.656 176.300 0.089 0.000 1.083 544 D CA 0.259 54.315 54.000 0.093 0.000 0.844 544 D CB 0.208 41.036 40.800 0.047 0.000 0.967 544 D HN 0.446 nan 8.370 nan 0.000 0.506 545 Q N 1.077 120.942 119.800 0.109 0.000 2.274 545 Q HA 0.385 4.725 4.340 0.000 0.000 0.280 545 Q C -0.239 175.804 176.000 0.072 0.000 1.047 545 Q CA 0.275 56.129 55.803 0.085 0.000 0.907 545 Q CB 0.840 29.636 28.738 0.097 0.000 1.171 545 Q HN 0.040 nan 8.270 nan 0.000 0.381 546 A N 3.528 126.380 122.820 0.053 0.000 2.291 546 A HA 0.547 4.867 4.320 0.000 0.000 0.311 546 A C -0.709 176.896 177.584 0.034 0.000 1.224 546 A CA -0.962 51.100 52.037 0.042 0.000 0.821 546 A CB 0.452 19.474 19.000 0.037 0.000 1.172 546 A HN 0.784 nan 8.150 nan 0.000 0.494 547 N N 3.366 122.085 118.700 0.032 0.000 2.642 547 N HA 0.179 4.920 4.740 0.000 0.000 0.308 547 N C -2.490 173.031 175.510 0.019 0.000 1.914 547 N CA -1.397 51.668 53.050 0.026 0.000 0.893 547 N CB 0.543 39.050 38.487 0.032 0.000 1.322 547 N HN 0.257 nan 8.380 nan 0.000 0.490 548 P HA -0.140 nan 4.420 nan 0.000 0.216 548 P C 1.116 178.416 177.300 -0.000 0.000 1.150 548 P CA 1.415 64.518 63.100 0.005 0.000 0.843 548 P CB 0.131 31.834 31.700 0.004 0.000 0.787 549 T N 0.124 114.680 114.554 0.003 0.000 2.708 549 T HA -0.180 4.171 4.350 0.000 0.000 0.266 549 T C 2.057 176.756 174.700 -0.001 0.000 1.037 549 T CA 1.448 63.548 62.100 0.000 0.000 1.146 549 T CB -0.583 68.287 68.868 0.004 0.000 0.865 549 T HN 0.313 nan 8.240 nan 0.000 0.435 550 Q N 0.023 119.827 119.800 0.007 0.000 2.079 550 Q HA 0.044 4.384 4.340 0.000 0.000 0.200 550 Q C 2.404 178.404 176.000 0.000 0.000 0.974 550 Q CA 1.014 56.823 55.803 0.011 0.000 0.840 550 Q CB -0.296 28.458 28.738 0.026 0.000 0.898 550 Q HN 0.521 nan 8.270 nan 0.000 0.430 551 I N 0.365 120.933 120.570 -0.003 0.000 2.127 551 I HA -0.299 3.872 4.170 0.000 0.000 0.241 551 I C 2.291 178.374 176.117 -0.056 0.000 1.075 551 I CA 0.842 62.125 61.300 -0.027 0.000 1.334 551 I CB -0.295 37.696 38.000 -0.016 0.000 1.040 551 I HN 0.221 nan 8.210 nan 0.000 0.405 552 L N 1.259 122.459 121.223 -0.039 0.000 2.046 552 L HA -0.091 4.250 4.340 0.000 0.000 0.208 552 L C 2.375 179.216 176.870 -0.047 0.000 1.077 552 L CA 2.237 57.051 54.840 -0.043 0.000 0.747 552 L CB -1.250 40.792 42.059 -0.027 0.000 0.896 552 L HN 0.215 nan 8.230 nan 0.000 0.432 553 G N -0.914 107.865 108.800 -0.034 0.000 2.446 553 G HA2 -0.378 3.583 3.960 0.000 0.000 0.217 553 G HA3 -0.378 3.583 3.960 0.000 0.000 0.217 553 G C 1.729 176.601 174.900 -0.046 0.000 1.168 553 G CA 1.088 46.170 45.100 -0.030 0.000 0.771 553 G HN 0.358 nan 8.290 nan 0.000 0.551 554 K N -0.107 120.254 120.400 -0.064 0.000 2.103 554 K HA 0.134 4.454 4.320 0.000 0.000 0.204 554 K C 2.332 178.830 176.600 -0.169 0.000 1.052 554 K CA 0.645 56.870 56.287 -0.104 0.000 0.945 554 K CB -0.471 31.959 32.500 -0.117 0.000 0.722 554 K HN 0.259 nan 8.250 nan 0.000 0.443 555 L N 1.142 122.262 121.223 -0.173 0.000 1.990 555 L HA -0.246 4.094 4.340 0.000 0.000 0.213 555 L C 1.784 178.588 176.870 -0.112 0.000 1.072 555 L CA 1.966 56.706 54.840 -0.166 0.000 0.755 555 L CB -0.325 41.658 42.059 -0.126 0.000 0.889 555 L HN 0.075 nan 8.230 nan 0.000 0.432 556 K N -0.625 119.728 120.400 -0.078 0.000 2.057 556 K HA -0.236 4.084 4.320 0.000 0.000 0.207 556 K C 2.137 178.707 176.600 -0.049 0.000 1.049 556 K CA 1.769 58.024 56.287 -0.054 0.000 0.931 556 K CB -0.272 32.205 32.500 -0.039 0.000 0.714 556 K HN 0.542 nan 8.250 nan 0.000 0.440 557 E N 0.738 120.907 120.200 -0.051 0.000 2.031 557 E HA -0.223 4.127 4.350 0.000 0.000 0.193 557 E C 1.839 178.415 176.600 -0.041 0.000 0.994 557 E CA 1.164 57.542 56.400 -0.037 0.000 0.800 557 E CB 0.085 29.768 29.700 -0.028 0.000 0.752 557 E HN 0.064 nan 8.360 nan 0.000 0.447 558 L N 1.567 122.750 121.223 -0.067 0.000 2.141 558 L HA -0.107 4.234 4.340 0.000 0.000 0.209 558 L C 2.224 179.061 176.870 -0.055 0.000 1.094 558 L CA 1.433 56.235 54.840 -0.064 0.000 0.763 558 L CB -1.016 40.974 42.059 -0.115 0.000 0.908 558 L HN 0.212 nan 8.230 nan 0.000 0.437 559 N N -0.069 118.593 118.700 -0.062 0.000 2.205 559 N HA -0.148 4.592 4.740 0.000 0.000 0.186 559 N C 1.890 177.381 175.510 -0.032 0.000 1.015 559 N CA 1.271 54.292 53.050 -0.048 0.000 0.862 559 N CB -0.291 38.167 38.487 -0.049 0.000 0.986 559 N HN 0.295 nan 8.380 nan 0.000 0.429 560 G N -1.483 107.300 108.800 -0.028 0.000 2.559 560 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 560 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 560 G C 1.256 176.148 174.900 -0.015 0.000 1.126 560 G CA 1.378 46.467 45.100 -0.019 0.000 0.778 560 G HN 0.540 nan 8.290 nan 0.000 0.543 561 T N -2.658 111.886 114.554 -0.016 0.000 3.069 561 T HA 0.620 4.970 4.350 0.000 0.000 0.252 561 T C 1.067 175.761 174.700 -0.010 0.000 1.053 561 T CA 0.409 62.503 62.100 -0.010 0.000 0.964 561 T CB 0.441 69.306 68.868 -0.005 0.000 1.005 561 T HN 0.303 nan 8.240 nan 0.000 0.532 562 A N 3.419 126.230 122.820 -0.015 0.000 2.371 562 A HA 0.605 4.926 4.320 0.000 0.000 0.257 562 A C -2.075 175.502 177.584 -0.011 0.000 1.089 562 A CA -1.566 50.462 52.037 -0.015 0.000 0.794 562 A CB -0.065 18.922 19.000 -0.022 0.000 1.029 562 A HN 0.346 nan 8.150 nan 0.000 0.488 563 P HA 0.077 nan 4.420 nan 0.000 0.269 563 P C 0.151 177.447 177.300 -0.007 0.000 1.209 563 P CA 0.054 63.150 63.100 -0.007 0.000 0.776 563 P CB 0.737 32.434 31.700 -0.005 0.000 0.876 564 E N 1.996 122.193 120.200 -0.006 0.000 2.204 564 E HA -0.192 4.158 4.350 0.000 0.000 0.195 564 E C 2.251 178.848 176.600 -0.005 0.000 0.990 564 E CA 2.019 58.415 56.400 -0.005 0.000 0.821 564 E CB -0.521 29.176 29.700 -0.004 0.000 0.750 564 E HN 0.631 nan 8.360 nan 0.000 0.477 565 E N 0.674 120.871 120.200 -0.004 0.000 2.106 565 E HA -0.132 4.218 4.350 0.000 0.000 0.192 565 E C 1.722 178.319 176.600 -0.006 0.000 0.984 565 E CA 1.384 57.782 56.400 -0.003 0.000 0.806 565 E CB -0.482 29.218 29.700 -0.001 0.000 0.750 565 E HN -0.007 nan 8.360 nan 0.000 0.458 566 K N -0.267 120.127 120.400 -0.010 0.000 2.361 566 K HA 0.145 4.466 4.320 0.000 0.000 0.194 566 K C 0.794 177.383 176.600 -0.019 0.000 1.032 566 K CA 0.051 56.329 56.287 -0.016 0.000 1.048 566 K CB 0.275 32.764 32.500 -0.019 0.000 0.842 566 K HN 0.327 nan 8.250 nan 0.000 0.526 567 K N 1.808 122.199 120.400 -0.015 0.000 2.416 567 K HA 0.078 4.398 4.320 0.000 0.000 0.283 567 K C -0.355 176.235 176.600 -0.016 0.000 1.037 567 K CA -0.092 56.184 56.287 -0.017 0.000 0.995 567 K CB 0.285 32.776 32.500 -0.014 0.000 0.938 567 K HN -0.042 nan 8.250 nan 0.000 0.475 568 L N 4.686 125.897 121.223 -0.020 0.000 2.455 568 L HA 0.046 4.386 4.340 0.000 0.000 0.272 568 L C 1.066 177.928 176.870 -0.014 0.000 1.174 568 L CA -0.339 54.491 54.840 -0.017 0.000 0.869 568 L CB 0.520 42.566 42.059 -0.022 0.000 1.130 568 L HN 0.813 nan 8.230 nan 0.000 0.474 569 T N -0.838 113.711 114.554 -0.009 0.000 2.748 569 T HA 0.153 4.504 4.350 0.000 0.000 0.304 569 T C 1.375 176.070 174.700 -0.009 0.000 1.041 569 T CA 0.038 62.134 62.100 -0.007 0.000 1.033 569 T CB 0.939 69.804 68.868 -0.004 0.000 0.995 569 T HN 0.726 nan 8.240 nan 0.000 0.536 570 E N 0.737 120.932 120.200 -0.008 0.000 2.118 570 E HA -0.173 4.178 4.350 0.000 0.000 0.195 570 E C 1.558 178.153 176.600 -0.007 0.000 0.992 570 E CA 2.045 58.440 56.400 -0.008 0.000 0.804 570 E CB -1.439 28.257 29.700 -0.007 0.000 0.741 570 E HN 0.956 nan 8.360 nan 0.000 0.458 571 D N 0.789 121.186 120.400 -0.005 0.000 2.117 571 D HA -0.094 4.546 4.640 0.000 0.000 0.198 571 D C 1.607 177.906 176.300 -0.002 0.000 0.982 571 D CA 1.099 55.097 54.000 -0.003 0.000 0.828 571 D CB -0.050 40.749 40.800 -0.002 0.000 0.967 571 D HN 0.364 nan 8.370 nan 0.000 0.464 572 D N 0.543 120.942 120.400 -0.001 0.000 2.104 572 D HA -0.117 4.523 4.640 0.000 0.000 0.194 572 D C 2.215 178.513 176.300 -0.003 0.000 0.994 572 D CA 0.627 54.628 54.000 0.001 0.000 0.830 572 D CB -0.392 40.408 40.800 0.000 0.000 0.959 572 D HN 0.233 nan 8.370 nan 0.000 0.452 573 L N 0.452 121.670 121.223 -0.009 0.000 2.079 573 L HA -0.153 4.187 4.340 0.000 0.000 0.210 573 L C 2.539 179.402 176.870 -0.012 0.000 1.081 573 L CA 0.716 55.548 54.840 -0.014 0.000 0.752 573 L CB -0.300 41.748 42.059 -0.018 0.000 0.896 573 L HN 0.036 nan 8.230 nan 0.000 0.433 574 I N -0.938 119.627 120.570 -0.009 0.000 2.252 574 I HA -0.290 3.881 4.170 0.000 0.000 0.245 574 I C 2.346 178.459 176.117 -0.006 0.000 1.102 574 I CA 0.873 62.168 61.300 -0.008 0.000 1.385 574 I CB -0.146 37.851 38.000 -0.006 0.000 1.064 574 I HN 0.186 nan 8.210 nan 0.000 0.414 575 L N 0.249 121.471 121.223 -0.003 0.000 2.079 575 L HA -0.197 4.143 4.340 0.000 0.000 0.210 575 L C 2.339 179.208 176.870 -0.001 0.000 1.081 575 L CA 1.821 56.661 54.840 0.000 0.000 0.752 575 L CB -0.765 41.298 42.059 0.007 0.000 0.896 575 L HN 0.195 nan 8.230 nan 0.000 0.433 576 L N -1.145 120.077 121.223 -0.002 0.000 2.093 576 L HA -0.207 4.134 4.340 0.000 0.000 0.208 576 L C 2.501 179.363 176.870 -0.013 0.000 1.085 576 L CA 1.199 56.036 54.840 -0.006 0.000 0.755 576 L CB -0.441 41.612 42.059 -0.010 0.000 0.904 576 L HN 0.362 nan 8.230 nan 0.000 0.435 577 E N 0.620 120.811 120.200 -0.014 0.000 2.118 577 E HA -0.308 4.042 4.350 0.000 0.000 0.195 577 E C 2.128 178.720 176.600 -0.014 0.000 0.992 577 E CA 1.402 57.793 56.400 -0.014 0.000 0.804 577 E CB 0.157 29.849 29.700 -0.013 0.000 0.741 577 E HN 0.170 nan 8.360 nan 0.000 0.458 578 K N 0.811 121.203 120.400 -0.013 0.000 2.057 578 K HA -0.106 4.214 4.320 0.000 0.000 0.207 578 K C 1.913 178.498 176.600 -0.025 0.000 1.049 578 K CA 1.397 57.674 56.287 -0.016 0.000 0.931 578 K CB -0.294 32.198 32.500 -0.013 0.000 0.714 578 K HN 0.201 nan 8.250 nan 0.000 0.440 579 I N 0.436 120.990 120.570 -0.028 0.000 2.163 579 I HA -0.311 3.859 4.170 0.000 0.000 0.243 579 I C 2.169 178.258 176.117 -0.047 0.000 1.085 579 I CA 1.242 62.515 61.300 -0.045 0.000 1.347 579 I CB -0.298 37.681 38.000 -0.034 0.000 1.044 579 I HN 0.135 nan 8.210 nan 0.000 0.408 580 L N -0.097 121.108 121.223 -0.030 0.000 2.046 580 L HA -0.245 4.095 4.340 0.000 0.000 0.208 580 L C 2.807 179.667 176.870 -0.017 0.000 1.077 580 L CA 1.609 56.436 54.840 -0.022 0.000 0.747 580 L CB -0.536 41.513 42.059 -0.016 0.000 0.896 580 L HN 0.280 nan 8.230 nan 0.000 0.432 581 S N 0.108 115.798 115.700 -0.016 0.000 2.359 581 S HA -0.198 4.272 4.470 0.000 0.000 0.224 581 S C 2.011 176.605 174.600 -0.011 0.000 1.035 581 S CA 1.416 59.609 58.200 -0.010 0.000 1.018 581 S CB -0.286 62.908 63.200 -0.010 0.000 0.876 581 S HN 0.309 nan 8.310 nan 0.000 0.448 582 L N 0.940 122.148 121.223 -0.026 0.000 2.017 582 L HA -0.097 4.243 4.340 0.000 0.000 0.208 582 L C 2.539 179.399 176.870 -0.017 0.000 1.073 582 L CA 1.015 55.835 54.840 -0.032 0.000 0.745 582 L CB -0.561 41.451 42.059 -0.079 0.000 0.894 582 L HN 0.349 nan 8.230 nan 0.000 0.432 583 I N -0.499 120.054 120.570 -0.029 0.000 2.202 583 I HA -0.270 3.901 4.170 0.000 0.000 0.242 583 I C 2.603 178.739 176.117 0.032 0.000 1.091 583 I CA 1.347 62.654 61.300 0.012 0.000 1.368 583 I CB -1.147 36.851 38.000 -0.003 0.000 1.058 583 I HN 0.403 nan 8.210 nan 0.000 0.410 584 C N 0.913 120.223 119.300 0.017 0.000 2.450 584 C HA -0.032 4.428 4.460 0.000 0.000 0.279 584 C C 2.280 177.282 174.990 0.021 0.000 1.335 584 C CA 0.348 59.378 59.018 0.020 0.000 1.749 584 C CB -1.169 26.579 27.740 0.013 0.000 1.963 584 C HN 0.524 nan 8.230 nan 0.000 0.501 585 N N 0.852 119.563 118.700 0.018 0.000 2.412 585 N HA -0.012 4.728 4.740 0.000 0.000 0.184 585 N C 0.634 176.159 175.510 0.026 0.000 1.101 585 N CA 0.450 53.511 53.050 0.018 0.000 0.881 585 N CB -0.115 38.379 38.487 0.012 0.000 0.969 585 N HN 0.404 nan 8.380 nan 0.000 0.459 586 S N -0.116 115.607 115.700 0.038 0.000 3.641 586 S HA -0.184 4.287 4.470 0.000 0.000 0.346 586 S C 0.292 174.923 174.600 0.052 0.000 1.074 586 S CA 0.500 58.731 58.200 0.053 0.000 1.026 586 S CB -1.741 61.483 63.200 0.039 0.000 0.908 586 S HN 0.500 nan 8.310 nan 0.000 0.479 587 S N 0.585 116.314 115.700 0.049 0.000 2.568 587 S HA 0.560 5.030 4.470 0.000 0.000 0.282 587 S C 1.523 176.163 174.600 0.066 0.000 1.338 587 S CA 0.320 58.546 58.200 0.043 0.000 1.045 587 S CB 0.984 64.199 63.200 0.026 0.000 0.873 587 S HN 0.848 nan 8.310 nan 0.000 0.516 588 S N 2.205 117.934 115.700 0.049 0.000 2.481 588 S HA 0.085 4.555 4.470 0.000 0.000 0.231 588 S C 0.756 175.393 174.600 0.062 0.000 0.996 588 S CA 0.481 58.713 58.200 0.054 0.000 0.942 588 S CB -0.327 62.893 63.200 0.032 0.000 0.768 588 S HN 0.856 nan 8.310 nan 0.000 0.520 589 E N 2.265 122.493 120.200 0.047 0.000 2.299 589 E HA 0.094 4.444 4.350 0.000 0.000 0.272 589 E C -0.492 176.130 176.600 0.037 0.000 1.043 589 E CA -0.485 55.935 56.400 0.033 0.000 0.895 589 E CB 0.420 30.129 29.700 0.015 0.000 1.011 589 E HN 0.156 nan 8.360 nan 0.000 0.432 590 K N 5.281 125.709 120.400 0.046 0.000 2.237 590 K HA 0.257 4.577 4.320 0.000 0.000 0.270 590 K C -2.158 174.430 176.600 -0.020 0.000 1.015 590 K CA -1.909 54.406 56.287 0.046 0.000 0.949 590 K CB 0.161 32.710 32.500 0.081 0.000 0.976 590 K HN 0.468 nan 8.250 nan 0.000 0.472 591 P HA -0.016 nan 4.420 nan 0.000 0.269 591 P C -0.064 177.226 177.300 -0.017 0.000 1.209 591 P CA -0.110 62.954 63.100 -0.060 0.000 0.776 591 P CB 0.202 31.848 31.700 -0.090 0.000 0.876 592 T N -1.875 112.672 114.554 -0.010 0.000 2.788 592 T HA 0.130 4.480 4.350 0.000 0.000 0.287 592 T C 1.568 176.267 174.700 -0.001 0.000 1.007 592 T CA -0.217 61.881 62.100 -0.004 0.000 1.005 592 T CB 0.174 69.039 68.868 -0.004 0.000 1.012 592 T HN 0.288 nan 8.240 nan 0.000 0.530 593 V N -0.148 119.761 119.914 -0.009 0.000 2.515 593 V HA -0.179 3.941 4.120 0.000 0.000 0.250 593 V C 2.694 178.780 176.094 -0.013 0.000 1.058 593 V CA 1.706 63.993 62.300 -0.021 0.000 1.064 593 V CB -1.548 30.252 31.823 -0.038 0.000 0.675 593 V HN 0.995 nan 8.190 nan 0.000 0.461 594 Q N 0.481 120.277 119.800 -0.006 0.000 2.084 594 Q HA -0.313 4.027 4.340 0.000 0.000 0.202 594 Q C 2.243 178.255 176.000 0.020 0.000 0.978 594 Q CA 2.375 58.180 55.803 0.003 0.000 0.844 594 Q CB -0.512 28.227 28.738 0.002 0.000 0.898 594 Q HN 0.738 nan 8.270 nan 0.000 0.426 595 Q N 0.623 120.435 119.800 0.020 0.000 2.084 595 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 595 Q C 2.326 178.369 176.000 0.073 0.000 0.978 595 Q CA 1.686 57.509 55.803 0.033 0.000 0.844 595 Q CB -0.063 28.684 28.738 0.015 0.000 0.898 595 Q HN 0.420 nan 8.270 nan 0.000 0.426 596 L N 0.269 121.540 121.223 0.081 0.000 2.046 596 L HA -0.241 4.099 4.340 0.000 0.000 0.208 596 L C 2.394 179.348 176.870 0.140 0.000 1.077 596 L CA 1.256 56.190 54.840 0.156 0.000 0.747 596 L CB -0.411 41.702 42.059 0.091 0.000 0.896 596 L HN 0.290 nan 8.230 nan 0.000 0.432 597 Q N -0.369 119.466 119.800 0.057 0.000 2.170 597 Q HA -0.181 4.159 4.340 0.000 0.000 0.203 597 Q C 2.161 178.249 176.000 0.148 0.000 0.976 597 Q CA 1.085 56.931 55.803 0.072 0.000 0.858 597 Q CB 0.072 28.822 28.738 0.020 0.000 0.907 597 Q HN 0.404 nan 8.270 nan 0.000 0.433 598 I N 0.119 120.756 120.570 0.112 0.000 2.439 598 I HA -0.171 4.000 4.170 0.000 0.000 0.251 598 I C 2.047 178.236 176.117 0.120 0.000 1.139 598 I CA 0.699 62.055 61.300 0.094 0.000 1.438 598 I CB -0.966 37.065 38.000 0.052 0.000 1.085 598 I HN 0.250 nan 8.210 nan 0.000 0.427 599 L N 0.380 121.712 121.223 0.182 0.000 2.056 599 L HA -0.171 4.169 4.340 0.000 0.000 0.207 599 L C 2.378 179.423 176.870 0.293 0.000 1.078 599 L CA 1.749 56.718 54.840 0.216 0.000 0.749 599 L CB -0.946 41.273 42.059 0.267 0.000 0.901 599 L HN 0.403 nan 8.230 nan 0.000 0.433 600 W N 0.938 122.353 121.300 0.191 0.000 2.335 600 W HA -0.312 4.348 4.660 0.001 0.000 0.311 600 W C 2.447 178.983 176.519 0.028 0.000 1.213 600 W CA 2.196 59.611 57.345 0.116 0.000 1.274 600 W CB -0.137 29.305 29.460 -0.032 0.000 1.148 600 W HN 0.301 nan 8.180 nan 0.000 0.498 601 K N 0.587 121.030 120.400 0.071 0.000 2.032 601 K HA -0.218 4.102 4.320 0.000 0.000 0.209 601 K C 2.270 178.805 176.600 -0.108 0.000 1.048 601 K CA 2.225 58.486 56.287 -0.043 0.000 0.927 601 K CB -0.570 31.952 32.500 0.037 0.000 0.712 601 K HN 0.055 nan 8.250 nan 0.000 0.441 602 A N 1.838 124.628 122.820 -0.049 0.000 1.908 602 A HA -0.149 4.171 4.320 0.000 0.000 0.218 602 A C 2.095 179.627 177.584 -0.087 0.000 1.181 602 A CA 1.795 53.800 52.037 -0.054 0.000 0.627 602 A CB -0.846 18.142 19.000 -0.020 0.000 0.818 602 A HN 0.628 nan 8.150 nan 0.000 0.445 603 I N -4.270 116.232 120.570 -0.115 0.000 3.444 603 I HA 0.043 4.213 4.170 0.000 0.000 0.287 603 I C 0.970 176.974 176.117 -0.187 0.000 1.302 603 I CA 1.043 62.280 61.300 -0.105 0.000 1.368 603 I CB -0.240 37.736 38.000 -0.040 0.000 1.048 603 I HN 0.139 nan 8.210 nan 0.000 0.487 604 N N 0.552 119.058 118.700 -0.324 0.000 2.230 604 N HA 0.176 4.917 4.740 0.000 0.000 0.202 604 N C 0.280 175.714 175.510 -0.126 0.000 1.119 604 N CA -0.151 52.715 53.050 -0.306 0.000 0.851 604 N CB 0.410 38.603 38.487 -0.491 0.000 0.990 604 N HN 0.369 nan 8.380 nan 0.000 0.497 605 C N 1.610 120.856 119.300 -0.091 0.000 2.705 605 C HA 0.221 4.681 4.460 0.000 0.000 0.348 605 C C -1.802 173.170 174.990 -0.030 0.000 1.386 605 C CA -0.751 58.234 59.018 -0.054 0.000 2.361 605 C CB 0.213 27.920 27.740 -0.055 0.000 2.486 605 C HN 0.257 nan 8.230 nan 0.000 0.728 606 P HA 0.109 nan 4.420 nan 0.000 0.268 606 P C 0.303 177.602 177.300 -0.002 0.000 1.205 606 P CA 0.334 63.428 63.100 -0.009 0.000 0.771 606 P CB 0.266 31.962 31.700 -0.006 0.000 0.858 607 E N 1.151 121.350 120.200 -0.002 0.000 2.209 607 E HA -0.260 4.090 4.350 0.000 0.000 0.196 607 E C 1.218 177.836 176.600 0.029 0.000 0.993 607 E CA 1.157 57.557 56.400 0.001 0.000 0.819 607 E CB -0.173 29.517 29.700 -0.018 0.000 0.745 607 E HN 0.572 nan 8.360 nan 0.000 0.477 608 D N 0.781 121.199 120.400 0.029 0.000 2.182 608 D HA -0.159 4.481 4.640 0.000 0.000 0.201 608 D C 1.639 177.997 176.300 0.097 0.000 0.986 608 D CA 1.109 55.139 54.000 0.051 0.000 0.847 608 D CB 0.095 40.914 40.800 0.031 0.000 0.942 608 D HN 0.393 nan 8.370 nan 0.000 0.467 609 I N -3.358 117.246 120.570 0.057 0.000 4.102 609 I HA 0.258 4.428 4.170 0.000 0.000 0.325 609 I C 1.196 177.277 176.117 -0.060 0.000 1.471 609 I CA -0.297 61.013 61.300 0.017 0.000 1.133 609 I CB 0.699 38.685 38.000 -0.024 0.000 1.184 609 I HN -0.189 nan 8.210 nan 0.000 0.451 610 V N 1.635 121.551 119.914 0.003 0.000 3.129 610 V HA -0.129 3.991 4.120 0.000 0.000 0.259 610 V C 2.237 178.307 176.094 -0.041 0.000 1.116 610 V CA 1.486 63.767 62.300 -0.032 0.000 1.127 610 V CB -0.409 31.412 31.823 -0.004 0.000 0.742 610 V HN 0.652 nan 8.190 nan 0.000 0.474 611 F N 1.603 121.526 119.950 -0.044 0.000 2.126 611 F HA -0.022 4.505 4.527 0.000 0.000 0.299 611 F C -0.237 175.538 175.800 -0.041 0.000 1.096 611 F CA 1.454 59.424 58.000 -0.050 0.000 1.255 611 F CB -2.606 36.363 39.000 -0.052 0.000 0.997 611 F HN 0.281 nan 8.300 nan 0.000 0.479 612 P HA -0.107 nan 4.420 nan 0.000 0.217 612 P C 1.771 178.975 177.300 -0.159 0.000 1.150 612 P CA 2.365 65.247 63.100 -0.364 0.000 0.832 612 P CB -0.263 31.160 31.700 -0.461 0.000 0.787 613 A N -0.366 122.368 122.820 -0.143 0.000 1.933 613 A HA -0.148 4.173 4.320 0.000 0.000 0.218 613 A C 2.194 179.756 177.584 -0.037 0.000 1.175 613 A CA 1.310 53.303 52.037 -0.073 0.000 0.628 613 A CB -1.670 17.291 19.000 -0.065 0.000 0.814 613 A HN 0.113 nan 8.150 nan 0.000 0.444 614 L N -0.650 120.559 121.223 -0.022 0.000 2.131 614 L HA -0.187 4.153 4.340 0.000 0.000 0.210 614 L C 2.214 179.079 176.870 -0.007 0.000 1.092 614 L CA 1.467 56.303 54.840 -0.006 0.000 0.759 614 L CB -0.510 41.547 42.059 -0.003 0.000 0.903 614 L HN 0.335 nan 8.230 nan 0.000 0.435 615 D N 0.359 120.761 120.400 0.003 0.000 2.149 615 D HA -0.106 4.535 4.640 0.000 0.000 0.201 615 D C 2.242 178.540 176.300 -0.003 0.000 0.972 615 D CA 0.949 54.955 54.000 0.010 0.000 0.835 615 D CB 0.113 40.932 40.800 0.032 0.000 0.966 615 D HN 0.245 nan 8.370 nan 0.000 0.476 616 I N 0.229 120.787 120.570 -0.020 0.000 2.226 616 I HA -0.245 3.925 4.170 0.000 0.000 0.245 616 I C 2.362 178.455 176.117 -0.040 0.000 1.100 616 I CA 0.506 61.791 61.300 -0.027 0.000 1.374 616 I CB -0.164 37.816 38.000 -0.032 0.000 1.057 616 I HN 0.076 nan 8.210 nan 0.000 0.413 617 L N 0.927 122.123 121.223 -0.044 0.000 2.017 617 L HA -0.198 4.142 4.340 0.000 0.000 0.208 617 L C 2.656 179.500 176.870 -0.043 0.000 1.073 617 L CA 1.751 56.545 54.840 -0.078 0.000 0.745 617 L CB -0.747 41.297 42.059 -0.025 0.000 0.894 617 L HN 0.121 nan 8.230 nan 0.000 0.432 618 R N -0.021 120.475 120.500 -0.007 0.000 2.094 618 R HA -0.205 4.135 4.340 0.000 0.000 0.239 618 R C 2.322 178.650 176.300 0.046 0.000 1.137 618 R CA 2.403 58.518 56.100 0.026 0.000 0.943 618 R CB -1.021 29.288 30.300 0.015 0.000 0.850 618 R HN 0.517 nan 8.270 nan 0.000 0.433 619 L N 0.367 121.608 121.223 0.030 0.000 2.017 619 L HA -0.152 4.188 4.340 0.000 0.000 0.208 619 L C 2.420 179.305 176.870 0.026 0.000 1.073 619 L CA 1.720 56.583 54.840 0.038 0.000 0.745 619 L CB -0.171 41.902 42.059 0.024 0.000 0.894 619 L HN 0.190 nan 8.230 nan 0.000 0.432 620 S N -0.725 114.965 115.700 -0.017 0.000 2.470 620 S HA -0.049 4.421 4.470 0.000 0.000 0.225 620 S C 1.676 176.252 174.600 -0.040 0.000 1.006 620 S CA 0.309 58.486 58.200 -0.039 0.000 0.934 620 S CB -0.017 63.122 63.200 -0.102 0.000 0.778 620 S HN 0.257 nan 8.310 nan 0.000 0.517 621 I N 2.106 122.641 120.570 -0.059 0.000 2.916 621 I HA -0.047 4.124 4.170 0.000 0.000 0.267 621 I C 1.572 177.699 176.117 0.017 0.000 1.263 621 I CA 1.097 62.352 61.300 -0.075 0.000 1.471 621 I CB -0.159 37.819 38.000 -0.035 0.000 1.089 621 I HN 0.084 nan 8.210 nan 0.000 0.468 622 K N -0.825 119.609 120.400 0.056 0.000 2.296 622 K HA -0.088 4.232 4.320 0.000 0.000 0.200 622 K C 0.868 177.508 176.600 0.066 0.000 1.048 622 K CA 0.241 56.569 56.287 0.068 0.000 0.966 622 K CB -0.263 32.280 32.500 0.071 0.000 0.754 622 K HN 0.332 nan 8.250 nan 0.000 0.466 623 H N 2.407 121.473 119.070 -0.006 0.000 2.803 623 H HA 0.023 4.580 4.556 0.000 0.000 0.330 623 H C -1.790 173.537 175.328 -0.001 0.000 1.057 623 H CA -1.657 54.389 56.048 -0.003 0.000 1.458 623 H CB 1.346 31.104 29.762 -0.007 0.000 1.470 623 H HN -0.098 nan 8.280 nan 0.000 0.560 624 P HA -0.173 nan 4.420 nan 0.000 0.216 624 P C 1.406 178.758 177.300 0.086 0.000 1.154 624 P CA 1.322 64.387 63.100 -0.058 0.000 0.865 624 P CB 0.287 31.899 31.700 -0.146 0.000 0.789 625 S N -0.307 115.557 115.700 0.273 0.000 2.368 625 S HA -0.081 4.389 4.470 0.000 0.000 0.225 625 S C 2.155 176.865 174.600 0.183 0.000 1.030 625 S CA 1.346 59.684 58.200 0.229 0.000 0.999 625 S CB -1.150 62.201 63.200 0.252 0.000 0.844 625 S HN 0.004 nan 8.310 nan 0.000 0.459 626 V N 2.868 122.903 119.914 0.203 0.000 2.323 626 V HA -0.120 4.001 4.120 0.000 0.000 0.244 626 V C 2.421 178.586 176.094 0.118 0.000 1.041 626 V CA 1.435 63.821 62.300 0.143 0.000 1.025 626 V CB -0.765 31.040 31.823 -0.031 0.000 0.656 626 V HN 0.518 nan 8.190 nan 0.000 0.451 627 N N 0.737 119.472 118.700 0.058 0.000 2.069 627 N HA -0.238 4.502 4.740 0.000 0.000 0.191 627 N C 1.987 177.514 175.510 0.029 0.000 1.031 627 N CA 2.292 55.352 53.050 0.017 0.000 0.852 627 N CB 0.044 38.543 38.487 0.020 0.000 1.018 627 N HN 0.633 nan 8.380 nan 0.000 0.423 628 E N 1.461 121.684 120.200 0.039 0.000 2.077 628 E HA -0.129 4.222 4.350 0.000 0.000 0.193 628 E C 1.829 178.428 176.600 -0.002 0.000 0.989 628 E CA 1.257 57.666 56.400 0.015 0.000 0.800 628 E CB -0.781 28.926 29.700 0.012 0.000 0.746 628 E HN 0.492 nan 8.360 nan 0.000 0.452 629 N N -1.166 117.549 118.700 0.025 0.000 2.300 629 N HA 0.037 4.778 4.740 0.000 0.000 0.179 629 N C 1.593 176.986 175.510 -0.194 0.000 1.016 629 N CA 1.062 54.072 53.050 -0.065 0.000 0.876 629 N CB -0.106 38.350 38.487 -0.051 0.000 0.979 629 N HN 0.491 nan 8.380 nan 0.000 0.432 630 F N 0.046 119.838 119.950 -0.263 0.000 2.387 630 F HA 0.050 4.578 4.527 0.001 0.000 0.294 630 F C 2.040 177.617 175.800 -0.372 0.000 1.093 630 F CA 0.389 58.118 58.000 -0.451 0.000 1.420 630 F CB 0.201 38.696 39.000 -0.842 0.000 1.086 630 F HN 0.007 nan 8.300 nan 0.000 0.531 631 C N 0.077 119.343 119.300 -0.058 0.000 3.038 631 C HA 0.180 4.641 4.460 0.000 0.000 0.279 631 C C 0.790 175.794 174.990 0.023 0.000 1.276 631 C CA -0.775 58.261 59.018 0.031 0.000 1.697 631 C CB -1.984 25.784 27.740 0.046 0.000 2.032 631 C HN 0.354 nan 8.230 nan 0.000 0.636 632 N N 1.729 120.419 118.700 -0.017 0.000 2.340 632 N HA -0.037 4.704 4.740 0.000 0.000 0.236 632 N C 0.467 175.967 175.510 -0.015 0.000 1.296 632 N CA 0.219 53.256 53.050 -0.022 0.000 0.896 632 N CB 0.319 38.781 38.487 -0.042 0.000 1.127 632 N HN 0.351 nan 8.380 nan 0.000 0.442 633 E N -0.572 119.619 120.200 -0.014 0.000 2.331 633 E HA -0.218 4.132 4.350 0.000 0.000 0.199 633 E C 1.610 178.198 176.600 -0.019 0.000 1.008 633 E CA 1.725 58.120 56.400 -0.008 0.000 0.843 633 E CB -0.171 29.523 29.700 -0.009 0.000 0.761 633 E HN 0.815 nan 8.360 nan 0.000 0.507 634 K N 0.650 121.025 120.400 -0.041 0.000 2.128 634 K HA 0.072 4.392 4.320 0.000 0.000 0.202 634 K C 1.850 178.399 176.600 -0.085 0.000 1.050 634 K CA 1.280 57.530 56.287 -0.060 0.000 0.966 634 K CB -0.558 31.897 32.500 -0.076 0.000 0.759 634 K HN 0.236 nan 8.250 nan 0.000 0.454 635 E N 0.279 120.412 120.200 -0.112 0.000 2.526 635 E HA 0.337 4.688 4.350 0.000 0.000 0.208 635 E C 2.107 178.673 176.600 -0.056 0.000 0.997 635 E CA 0.635 56.934 56.400 -0.167 0.000 0.961 635 E CB -0.227 29.275 29.700 -0.329 0.000 1.030 635 E HN 0.558 nan 8.360 nan 0.000 0.483 636 G N 0.855 109.668 108.800 0.021 0.000 2.402 636 G HA2 0.027 3.988 3.960 0.000 0.000 0.216 636 G HA3 0.027 3.988 3.960 0.000 0.000 0.216 636 G C 1.987 177.010 174.900 0.204 0.000 1.162 636 G CA 1.480 46.666 45.100 0.144 0.000 0.777 636 G HN 0.832 nan 8.290 nan 0.000 0.539 637 A N 0.245 123.138 122.820 0.121 0.000 1.940 637 A HA -0.146 4.174 4.320 0.000 0.000 0.219 637 A C 2.270 179.951 177.584 0.161 0.000 1.176 637 A CA 2.126 54.235 52.037 0.120 0.000 0.631 637 A CB -0.462 18.581 19.000 0.072 0.000 0.814 637 A HN 0.479 nan 8.150 nan 0.000 0.446 638 Q N -2.066 117.831 119.800 0.162 0.000 2.123 638 Q HA -0.116 4.224 4.340 0.000 0.000 0.199 638 Q C 1.836 178.099 176.000 0.439 0.000 0.966 638 Q CA 1.347 57.292 55.803 0.236 0.000 0.845 638 Q CB -0.218 28.599 28.738 0.133 0.000 0.907 638 Q HN 0.647 nan 8.270 nan 0.000 0.439 639 F N 1.088 121.208 119.950 0.283 0.000 2.102 639 F HA -0.216 4.311 4.527 0.000 0.000 0.298 639 F C 2.413 178.447 175.800 0.391 0.000 1.105 639 F CA 1.946 60.210 58.000 0.440 0.000 1.239 639 F CB -0.646 38.577 39.000 0.372 0.000 0.991 639 F HN 0.173 nan 8.300 nan 0.000 0.474 640 S N -0.972 114.878 115.700 0.250 0.000 2.368 640 S HA -0.156 4.314 4.470 0.000 0.000 0.224 640 S C 2.167 176.864 174.600 0.162 0.000 1.029 640 S CA 1.193 59.508 58.200 0.191 0.000 0.988 640 S CB -0.990 62.336 63.200 0.210 0.000 0.838 640 S HN 0.359 nan 8.310 nan 0.000 0.462 641 S N 1.215 117.007 115.700 0.153 0.000 2.383 641 S HA -0.150 4.320 4.470 0.000 0.000 0.229 641 S C 1.748 176.404 174.600 0.093 0.000 1.030 641 S CA 1.626 59.890 58.200 0.107 0.000 1.002 641 S CB -0.625 62.651 63.200 0.126 0.000 0.829 641 S HN 0.810 nan 8.310 nan 0.000 0.467 642 H N 1.578 120.675 119.070 0.044 0.000 2.293 642 H HA 0.071 4.627 4.556 0.000 0.000 0.300 642 H C 1.871 177.128 175.328 -0.120 0.000 1.082 642 H CA 1.625 57.660 56.048 -0.022 0.000 1.308 642 H CB -0.412 29.358 29.762 0.013 0.000 1.375 642 H HN 0.254 nan 8.280 nan 0.000 0.495 643 L N -0.273 120.801 121.223 -0.249 0.000 2.141 643 L HA -0.124 4.216 4.340 0.000 0.000 0.209 643 L C 2.458 179.219 176.870 -0.182 0.000 1.094 643 L CA 1.109 55.689 54.840 -0.434 0.000 0.763 643 L CB -0.353 41.117 42.059 -0.982 0.000 0.908 643 L HN 0.361 nan 8.230 nan 0.000 0.437 644 I N -0.117 120.461 120.570 0.014 0.000 2.394 644 I HA -0.240 3.931 4.170 0.000 0.000 0.251 644 I C 2.160 178.176 176.117 -0.169 0.000 1.136 644 I CA 0.708 61.984 61.300 -0.040 0.000 1.425 644 I CB -0.286 37.618 38.000 -0.160 0.000 1.079 644 I HN 0.307 nan 8.210 nan 0.000 0.425 645 N N 0.966 119.575 118.700 -0.151 0.000 2.149 645 N HA -0.124 4.616 4.740 0.000 0.000 0.188 645 N C 1.740 177.170 175.510 -0.133 0.000 1.019 645 N CA 1.305 54.277 53.050 -0.130 0.000 0.857 645 N CB -0.290 38.120 38.487 -0.128 0.000 0.997 645 N HN 0.307 nan 8.380 nan 0.000 0.426 646 L N 0.286 121.392 121.223 -0.196 0.000 2.622 646 L HA 0.045 4.386 4.340 0.000 0.000 0.233 646 L C 1.524 178.340 176.870 -0.091 0.000 1.156 646 L CA 0.202 54.939 54.840 -0.172 0.000 0.866 646 L CB -0.117 41.790 42.059 -0.254 0.000 0.980 646 L HN 0.120 nan 8.230 nan 0.000 0.448 647 L N -0.873 120.321 121.223 -0.048 0.000 2.558 647 L HA 0.038 4.378 4.340 0.000 0.000 0.225 647 L C 0.744 177.645 176.870 0.053 0.000 1.128 647 L CA -0.287 54.569 54.840 0.026 0.000 0.868 647 L CB -0.423 41.693 42.059 0.094 0.000 1.006 647 L HN 0.249 nan 8.230 nan 0.000 0.454 648 N N 1.908 120.626 118.700 0.031 0.000 2.223 648 N HA -0.080 4.660 4.740 0.000 0.000 0.271 648 N C -1.328 174.204 175.510 0.036 0.000 1.315 648 N CA -0.669 52.411 53.050 0.051 0.000 0.835 648 N CB 0.769 39.269 38.487 0.022 0.000 1.066 648 N HN -0.044 nan 8.380 nan 0.000 0.486 649 P HA -0.180 nan 4.420 nan 0.000 0.219 649 P C 0.742 178.051 177.300 0.014 0.000 1.146 649 P CA 1.719 64.839 63.100 0.033 0.000 0.808 649 P CB 0.000 31.722 31.700 0.036 0.000 0.779 650 K N 0.433 120.841 120.400 0.012 0.000 2.432 650 K HA 0.160 4.480 4.320 0.000 0.000 0.196 650 K C 1.538 178.133 176.600 -0.007 0.000 1.038 650 K CA 0.935 57.224 56.287 0.003 0.000 0.986 650 K CB -1.281 31.222 32.500 0.005 0.000 0.782 650 K HN 0.352 nan 8.250 nan 0.000 0.485 651 G N 0.272 109.066 108.800 -0.010 0.000 2.611 651 G HA2 0.287 4.247 3.960 0.000 0.000 0.273 651 G HA3 0.287 4.247 3.960 0.000 0.000 0.273 651 G C -0.263 174.618 174.900 -0.033 0.000 1.305 651 G CA -0.372 44.714 45.100 -0.023 0.000 1.010 651 G HN 0.495 nan 8.290 nan 0.000 0.509 652 K N 0.508 120.883 120.400 -0.041 0.000 2.379 652 K HA 0.198 4.518 4.320 0.000 0.000 0.284 652 K C -1.514 175.042 176.600 -0.074 0.000 1.044 652 K CA -1.240 55.014 56.287 -0.056 0.000 0.974 652 K CB 1.241 33.711 32.500 -0.049 0.000 0.962 652 K HN 0.015 nan 8.250 nan 0.000 0.474 653 P HA -0.237 nan 4.420 nan 0.000 0.216 653 P C 0.674 177.898 177.300 -0.127 0.000 1.153 653 P CA 1.533 64.572 63.100 -0.100 0.000 0.858 653 P CB 0.120 31.755 31.700 -0.108 0.000 0.789 654 A N -0.468 122.247 122.820 -0.176 0.000 1.917 654 A HA -0.296 4.025 4.320 0.000 0.000 0.219 654 A C 2.083 179.597 177.584 -0.116 0.000 1.182 654 A CA 2.304 54.208 52.037 -0.221 0.000 0.633 654 A CB -1.742 16.986 19.000 -0.454 0.000 0.819 654 A HN 0.262 nan 8.150 nan 0.000 0.448 655 N N -0.830 117.821 118.700 -0.081 0.000 2.106 655 N HA -0.173 4.567 4.740 0.000 0.000 0.188 655 N C 2.048 177.504 175.510 -0.090 0.000 1.029 655 N CA 1.313 54.326 53.050 -0.061 0.000 0.848 655 N CB -0.219 38.233 38.487 -0.060 0.000 1.007 655 N HN 0.630 nan 8.380 nan 0.000 0.423 656 Q N 0.657 120.408 119.800 -0.081 0.000 2.096 656 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 656 Q C 2.170 178.126 176.000 -0.074 0.000 0.982 656 Q CA 1.116 56.881 55.803 -0.064 0.000 0.850 656 Q CB -0.176 28.537 28.738 -0.041 0.000 0.901 656 Q HN 0.305 nan 8.270 nan 0.000 0.422 657 L N 0.566 121.731 121.223 -0.096 0.000 1.994 657 L HA -0.170 4.170 4.340 0.000 0.000 0.208 657 L C 1.942 178.720 176.870 -0.153 0.000 1.071 657 L CA 1.711 56.477 54.840 -0.124 0.000 0.745 657 L CB -0.403 41.573 42.059 -0.138 0.000 0.892 657 L HN 0.189 nan 8.230 nan 0.000 0.431 658 L N -0.723 120.423 121.223 -0.128 0.000 2.141 658 L HA -0.103 4.238 4.340 0.000 0.000 0.209 658 L C 2.651 179.425 176.870 -0.161 0.000 1.094 658 L CA 0.920 55.684 54.840 -0.125 0.000 0.763 658 L CB -0.898 41.127 42.059 -0.057 0.000 0.908 658 L HN 0.379 nan 8.230 nan 0.000 0.437 659 A N 0.361 123.067 122.820 -0.189 0.000 1.877 659 A HA -0.165 4.155 4.320 0.000 0.000 0.216 659 A C 2.256 179.665 177.584 -0.290 0.000 1.186 659 A CA 1.443 53.283 52.037 -0.327 0.000 0.620 659 A CB -0.676 18.145 19.000 -0.298 0.000 0.822 659 A HN 0.339 nan 8.150 nan 0.000 0.443 660 L N -1.180 120.000 121.223 -0.072 0.000 2.046 660 L HA -0.183 4.158 4.340 0.000 0.000 0.208 660 L C 2.871 179.785 176.870 0.073 0.000 1.077 660 L CA 1.535 56.435 54.840 0.101 0.000 0.747 660 L CB -0.445 41.664 42.059 0.083 0.000 0.896 660 L HN 0.338 nan 8.230 nan 0.000 0.432 661 R N -0.890 119.530 120.500 -0.133 0.000 2.115 661 R HA -0.096 4.244 4.340 0.000 0.000 0.230 661 R C 2.270 178.618 176.300 0.080 0.000 1.111 661 R CA 1.635 57.607 56.100 -0.212 0.000 0.976 661 R CB -0.484 29.462 30.300 -0.591 0.000 0.870 661 R HN 0.332 nan 8.270 nan 0.000 0.445 662 T N 0.860 115.408 114.554 -0.010 0.000 2.737 662 T HA -0.103 4.247 4.350 0.000 0.000 0.265 662 T C 1.358 176.159 174.700 0.168 0.000 1.038 662 T CA 1.157 63.275 62.100 0.029 0.000 1.144 662 T CB -0.228 68.578 68.868 -0.104 0.000 0.866 662 T HN 0.037 nan 8.240 nan 0.000 0.434 663 F N 1.449 121.479 119.950 0.133 0.000 2.126 663 F HA -0.125 4.403 4.527 0.000 0.000 0.299 663 F C 2.833 178.820 175.800 0.312 0.000 1.096 663 F CA -0.293 57.803 58.000 0.160 0.000 1.255 663 F CB -1.436 37.645 39.000 0.135 0.000 0.997 663 F HN 0.230 nan 8.300 nan 0.000 0.479 664 C N 0.081 119.710 119.300 0.549 0.000 2.413 664 C HA -0.212 4.249 4.460 0.000 0.000 0.276 664 C C 2.556 177.828 174.990 0.470 0.000 1.248 664 C CA 1.240 60.567 59.018 0.515 0.000 1.742 664 C CB -1.283 26.769 27.740 0.520 0.000 2.017 664 C HN 0.444 nan 8.230 nan 0.000 0.481 665 N N 0.424 119.356 118.700 0.386 0.000 2.309 665 N HA -0.100 4.640 4.740 0.000 0.000 0.182 665 N C 1.715 177.369 175.510 0.240 0.000 1.018 665 N CA 1.548 54.763 53.050 0.275 0.000 0.876 665 N CB -0.640 37.985 38.487 0.229 0.000 0.972 665 N HN 0.783 nan 8.380 nan 0.000 0.434 666 C N -0.819 118.638 119.300 0.261 0.000 2.456 666 C HA 0.143 4.603 4.460 0.000 0.000 0.279 666 C C 2.243 177.283 174.990 0.084 0.000 1.427 666 C CA -0.387 58.731 59.018 0.166 0.000 1.778 666 C CB -1.983 25.895 27.740 0.229 0.000 1.842 666 C HN 0.179 nan 8.230 nan 0.000 0.531 667 F N 2.392 122.380 119.950 0.063 0.000 2.333 667 F HA -0.073 4.454 4.527 0.000 0.000 0.300 667 F C 2.540 178.343 175.800 0.005 0.000 1.083 667 F CA 1.869 59.870 58.000 0.002 0.000 1.395 667 F CB -0.325 38.650 39.000 -0.041 0.000 1.056 667 F HN 0.324 nan 8.300 nan 0.000 0.529 668 V N -2.120 117.905 119.914 0.184 0.000 2.759 668 V HA 0.091 4.211 4.120 0.000 0.000 0.256 668 V C 1.241 177.373 176.094 0.062 0.000 1.080 668 V CA 0.987 63.350 62.300 0.104 0.000 1.101 668 V CB -1.535 30.334 31.823 0.077 0.000 0.698 668 V HN 0.116 nan 8.190 nan 0.000 0.477 669 G N -1.047 107.784 108.800 0.051 0.000 2.412 669 G HA2 0.468 4.429 3.960 0.000 0.000 0.318 669 G HA3 0.468 4.429 3.960 0.000 0.000 0.318 669 G C 0.070 174.977 174.900 0.011 0.000 1.146 669 G CA -0.295 44.818 45.100 0.022 0.000 0.882 669 G HN 0.212 nan 8.290 nan 0.000 0.501 670 Q N 0.998 120.800 119.800 0.004 0.000 2.096 670 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 670 Q C 2.802 178.795 176.000 -0.012 0.000 0.982 670 Q CA 2.315 58.117 55.803 -0.002 0.000 0.850 670 Q CB -0.251 28.485 28.738 -0.004 0.000 0.901 670 Q HN 0.659 nan 8.270 nan 0.000 0.422 671 A N 0.003 122.817 122.820 -0.010 0.000 1.929 671 A HA 0.016 4.336 4.320 0.000 0.000 0.216 671 A C 2.289 179.861 177.584 -0.019 0.000 1.176 671 A CA 1.397 53.428 52.037 -0.011 0.000 0.628 671 A CB -1.132 17.866 19.000 -0.005 0.000 0.816 671 A HN 0.447 nan 8.150 nan 0.000 0.444 672 G N -0.622 108.164 108.800 -0.024 0.000 2.421 672 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 672 G HA3 -0.294 3.666 3.960 0.000 0.000 0.216 672 G C 1.635 176.416 174.900 -0.199 0.000 1.171 672 G CA 1.154 46.219 45.100 -0.058 0.000 0.775 672 G HN 0.625 nan 8.290 nan 0.000 0.543 673 Q N 0.063 119.766 119.800 -0.161 0.000 2.050 673 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 673 Q C 2.670 178.580 176.000 -0.150 0.000 0.980 673 Q CA 2.270 57.960 55.803 -0.189 0.000 0.840 673 Q CB -0.192 28.534 28.738 -0.019 0.000 0.898 673 Q HN 0.360 nan 8.270 nan 0.000 0.424 674 K N 0.144 120.497 120.400 -0.079 0.000 2.032 674 K HA -0.130 4.190 4.320 0.000 0.000 0.209 674 K C 1.186 177.758 176.600 -0.047 0.000 1.048 674 K CA 0.950 57.208 56.287 -0.048 0.000 0.927 674 K CB -1.154 31.331 32.500 -0.025 0.000 0.712 674 K HN 0.368 nan 8.250 nan 0.000 0.441 679 Q N 1.212 121.037 119.800 0.041 0.000 2.179 679 Q HA 0.349 4.689 4.340 0.000 0.000 0.213 679 Q C 1.629 177.656 176.000 0.045 0.000 0.833 679 Q CA -0.076 55.747 55.803 0.033 0.000 0.990 679 Q CB 0.553 29.294 28.738 0.004 0.000 1.132 679 Q HN 0.731 nan 8.270 nan 0.000 0.493 680 R N 1.929 122.471 120.500 0.070 0.000 2.096 680 R HA -0.193 4.147 4.340 0.000 0.000 0.240 680 R C 1.846 178.111 176.300 -0.058 0.000 1.139 680 R CA 2.046 58.147 56.100 0.002 0.000 0.952 680 R CB 0.116 30.416 30.300 -0.000 0.000 0.854 680 R HN 0.116 nan 8.270 nan 0.000 0.436 681 E N 0.510 120.704 120.200 -0.010 0.000 2.070 681 E HA -0.204 4.146 4.350 0.000 0.000 0.197 681 E C 1.832 178.440 176.600 0.013 0.000 1.004 681 E CA 1.999 58.394 56.400 -0.008 0.000 0.805 681 E CB -0.823 28.883 29.700 0.009 0.000 0.744 681 E HN 0.324 nan 8.360 nan 0.000 0.451 682 S N 0.324 116.053 115.700 0.049 0.000 2.357 682 S HA -0.024 4.447 4.470 0.000 0.000 0.221 682 S C 1.178 175.888 174.600 0.183 0.000 1.031 682 S CA 0.245 58.520 58.200 0.125 0.000 0.982 682 S CB -0.426 62.843 63.200 0.115 0.000 0.853 682 S HN 0.251 nan 8.310 nan 0.000 0.458 686 H N 2.484 121.565 119.070 0.019 0.000 2.389 686 H HA 0.261 4.818 4.556 0.000 0.000 0.299 686 H C 2.310 177.668 175.328 0.051 0.000 1.081 686 H CA 1.655 57.726 56.048 0.037 0.000 1.345 686 H CB -0.112 29.680 29.762 0.051 0.000 1.393 686 H HN 0.500 nan 8.280 nan 0.000 0.520 687 A N 1.175 124.096 122.820 0.168 0.000 1.877 687 A HA -0.157 4.163 4.320 0.000 0.000 0.216 687 A C 2.227 179.864 177.584 0.088 0.000 1.186 687 A CA 1.401 53.520 52.037 0.137 0.000 0.620 687 A CB -0.533 18.549 19.000 0.138 0.000 0.822 687 A HN 0.277 nan 8.150 nan 0.000 0.443 688 I N 0.582 121.181 120.570 0.047 0.000 2.113 688 I HA -0.255 3.916 4.170 0.000 0.000 0.242 688 I C 2.218 178.350 176.117 0.024 0.000 1.064 688 I CA 1.770 63.081 61.300 0.019 0.000 1.320 688 I CB -1.406 36.587 38.000 -0.012 0.000 1.028 688 I HN 0.398 nan 8.210 nan 0.000 0.406 689 E N 0.463 120.677 120.200 0.023 0.000 2.265 689 E HA -0.133 4.217 4.350 0.000 0.000 0.196 689 E C 2.168 178.800 176.600 0.053 0.000 0.996 689 E CA 0.679 57.094 56.400 0.026 0.000 0.832 689 E CB -0.345 29.363 29.700 0.013 0.000 0.756 689 E HN 0.530 nan 8.360 nan 0.000 0.491 690 L N 1.028 122.297 121.223 0.077 0.000 2.591 690 L HA 0.019 4.359 4.340 0.000 0.000 0.228 690 L C 2.227 179.175 176.870 0.130 0.000 1.133 690 L CA 0.166 55.064 54.840 0.097 0.000 0.880 690 L CB -0.139 41.985 42.059 0.108 0.000 1.033 690 L HN 0.124 nan 8.230 nan 0.000 0.450 691 K N 0.066 120.522 120.400 0.092 0.000 2.152 691 K HA -0.104 4.216 4.320 0.000 0.000 0.206 691 K C 1.186 177.860 176.600 0.123 0.000 1.048 691 K CA 1.201 57.524 56.287 0.061 0.000 0.933 691 K CB -0.266 32.232 32.500 -0.004 0.000 0.721 691 K HN 0.292 nan 8.250 nan 0.000 0.447 695 N N 0.848 119.350 118.700 -0.329 0.000 2.434 695 N HA 0.347 5.087 4.740 0.000 0.000 0.266 695 N C 0.761 176.050 175.510 -0.369 0.000 1.223 695 N CA -0.508 52.381 53.050 -0.268 0.000 0.972 695 N CB 0.184 38.579 38.487 -0.154 0.000 1.207 695 N HN 0.719 nan 8.380 nan 0.000 0.525 696 K N -0.035 120.268 120.400 -0.162 0.000 2.103 696 K HA -0.143 4.177 4.320 0.000 0.000 0.207 696 K C 0.807 177.399 176.600 -0.015 0.000 1.048 696 K CA 1.255 57.519 56.287 -0.038 0.000 0.930 696 K CB -0.280 32.236 32.500 0.027 0.000 0.716 696 K HN 0.372 nan 8.250 nan 0.000 0.444 697 N N 1.078 119.748 118.700 -0.051 0.000 2.188 697 N HA -0.073 4.667 4.740 0.000 0.000 0.184 697 N C 1.864 177.351 175.510 -0.038 0.000 1.018 697 N CA 1.317 54.350 53.050 -0.029 0.000 0.858 697 N CB -0.149 38.304 38.487 -0.056 0.000 0.989 697 N HN 0.281 nan 8.380 nan 0.000 0.426 698 I N 0.455 120.973 120.570 -0.087 0.000 2.252 698 I HA -0.243 3.927 4.170 0.000 0.000 0.245 698 I C 1.940 178.107 176.117 0.083 0.000 1.102 698 I CA 1.074 62.345 61.300 -0.049 0.000 1.385 698 I CB -0.285 37.657 38.000 -0.096 0.000 1.064 698 I HN 0.244 nan 8.210 nan 0.000 0.414 699 H N 0.285 119.373 119.070 0.030 0.000 2.353 699 H HA -0.114 4.442 4.556 0.000 0.000 0.300 699 H C 2.395 177.764 175.328 0.067 0.000 1.090 699 H CA 1.195 57.270 56.048 0.044 0.000 1.327 699 H CB 0.119 29.903 29.762 0.036 0.000 1.383 699 H HN 0.271 nan 8.280 nan 0.000 0.508 700 I N 0.679 121.374 120.570 0.209 0.000 2.226 700 I HA -0.252 3.919 4.170 0.000 0.000 0.245 700 I C 2.802 179.074 176.117 0.258 0.000 1.100 700 I CA 0.840 62.263 61.300 0.205 0.000 1.374 700 I CB -0.264 37.860 38.000 0.207 0.000 1.057 700 I HN 0.285 nan 8.210 nan 0.000 0.413 701 A N 0.801 123.747 122.820 0.209 0.000 1.902 701 A HA -0.173 4.147 4.320 0.000 0.000 0.217 701 A C 2.337 180.053 177.584 0.220 0.000 1.181 701 A CA 1.422 53.585 52.037 0.210 0.000 0.623 701 A CB -0.844 18.119 19.000 -0.061 0.000 0.818 701 A HN 0.382 nan 8.150 nan 0.000 0.443 702 L N -0.953 120.377 121.223 0.177 0.000 2.046 702 L HA -0.208 4.132 4.340 0.000 0.000 0.208 702 L C 3.098 180.052 176.870 0.141 0.000 1.077 702 L CA 1.089 56.029 54.840 0.166 0.000 0.747 702 L CB -0.452 41.698 42.059 0.153 0.000 0.896 702 L HN 0.470 nan 8.230 nan 0.000 0.432 703 A N -0.745 122.150 122.820 0.124 0.000 1.930 703 A HA -0.179 4.141 4.320 0.000 0.000 0.217 703 A C 2.281 179.905 177.584 0.066 0.000 1.175 703 A CA 2.180 54.259 52.037 0.070 0.000 0.627 703 A CB -0.766 18.267 19.000 0.054 0.000 0.815 703 A HN 0.398 nan 8.150 nan 0.000 0.443 704 T N 0.028 114.658 114.554 0.126 0.000 2.904 704 T HA -0.078 4.273 4.350 0.000 0.000 0.267 704 T C 1.792 176.520 174.700 0.047 0.000 1.059 704 T CA 1.273 63.423 62.100 0.085 0.000 1.137 704 T CB -0.290 68.686 68.868 0.180 0.000 0.879 704 T HN 0.289 nan 8.240 nan 0.000 0.467 705 L N 1.774 123.079 121.223 0.135 0.000 2.017 705 L HA 0.057 4.397 4.340 0.000 0.000 0.208 705 L C 2.640 179.581 176.870 0.119 0.000 1.073 705 L CA 1.912 56.833 54.840 0.135 0.000 0.745 705 L CB -1.087 41.130 42.059 0.263 0.000 0.894 705 L HN 0.227 nan 8.230 nan 0.000 0.432 706 A N -0.736 122.172 122.820 0.146 0.000 1.933 706 A HA -0.212 4.108 4.320 0.000 0.000 0.218 706 A C 2.379 180.001 177.584 0.063 0.000 1.175 706 A CA 1.991 54.116 52.037 0.146 0.000 0.628 706 A CB -0.965 18.076 19.000 0.069 0.000 0.814 706 A HN 0.546 nan 8.150 nan 0.000 0.444 707 L N -0.363 120.842 121.223 -0.030 0.000 2.017 707 L HA -0.202 4.138 4.340 0.000 0.000 0.208 707 L C 2.075 178.845 176.870 -0.166 0.000 1.073 707 L CA 1.735 56.519 54.840 -0.094 0.000 0.745 707 L CB -0.390 41.600 42.059 -0.115 0.000 0.894 707 L HN 0.353 nan 8.230 nan 0.000 0.432 708 N N -0.915 117.575 118.700 -0.350 0.000 2.244 708 N HA -0.202 4.538 4.740 0.000 0.000 0.183 708 N C 1.638 176.702 175.510 -0.744 0.000 1.016 708 N CA 1.203 53.796 53.050 -0.761 0.000 0.866 708 N CB -0.464 37.182 38.487 -1.401 0.000 0.980 708 N HN 0.351 nan 8.380 nan 0.000 0.430 709 Y N 1.764 121.853 120.300 -0.350 0.000 2.145 709 Y HA -0.196 4.354 4.550 0.000 0.000 0.286 709 Y C 2.794 178.825 175.900 0.219 0.000 1.145 709 Y CA 1.443 59.585 58.100 0.069 0.000 1.148 709 Y CB -0.790 37.825 38.460 0.258 0.000 0.981 709 Y HN 0.143 nan 8.280 nan 0.000 0.507 710 S N -0.919 114.957 115.700 0.293 0.000 2.383 710 S HA -0.176 4.295 4.470 0.000 0.000 0.229 710 S C 2.105 176.829 174.600 0.207 0.000 1.030 710 S CA 1.439 59.790 58.200 0.251 0.000 1.002 710 S CB -1.218 62.020 63.200 0.064 0.000 0.829 710 S HN 0.179 nan 8.310 nan 0.000 0.467 711 V N 1.541 121.502 119.914 0.078 0.000 2.287 711 V HA -0.237 3.883 4.120 0.000 0.000 0.248 711 V C 2.928 179.101 176.094 0.132 0.000 1.053 711 V CA 1.876 64.221 62.300 0.076 0.000 1.027 711 V CB -1.279 30.530 31.823 -0.025 0.000 0.646 711 V HN 0.702 nan 8.190 nan 0.000 0.447 712 C N -0.593 118.758 119.300 0.084 0.000 2.432 712 C HA -0.133 4.328 4.460 0.000 0.000 0.277 712 C C 2.505 177.486 174.990 -0.014 0.000 1.249 712 C CA 0.752 59.781 59.018 0.019 0.000 1.725 712 C CB -1.310 26.418 27.740 -0.021 0.000 2.028 712 C HN 0.538 nan 8.230 nan 0.000 0.477 713 F N 0.313 120.350 119.950 0.145 0.000 2.171 713 F HA -0.122 4.405 4.527 0.000 0.000 0.300 713 F C 2.413 178.275 175.800 0.102 0.000 1.090 713 F CA 2.049 60.114 58.000 0.110 0.000 1.293 713 F CB -0.998 38.060 39.000 0.097 0.000 1.013 713 F HN 0.366 nan 8.300 nan 0.000 0.486 714 H N 0.170 119.361 119.070 0.202 0.000 2.387 714 H HA -0.117 4.439 4.556 0.001 0.000 0.299 714 H C 2.205 177.583 175.328 0.084 0.000 1.090 714 H CA 1.968 58.087 56.048 0.118 0.000 1.332 714 H CB -0.075 29.739 29.762 0.086 0.000 1.386 714 H HN 0.136 nan 8.280 nan 0.000 0.516 715 K N -0.593 119.810 120.400 0.005 0.000 2.116 715 K HA -0.044 4.276 4.320 0.000 0.000 0.203 715 K C 0.323 176.891 176.600 -0.053 0.000 1.052 715 K CA 0.957 57.207 56.287 -0.061 0.000 0.952 715 K CB 0.269 32.782 32.500 0.021 0.000 0.729 715 K HN 0.278 nan 8.250 nan 0.000 0.446 720 E N 1.242 121.490 120.200 0.080 0.000 2.102 720 E HA 0.288 4.639 4.350 0.000 0.000 0.190 720 E C 1.757 178.388 176.600 0.052 0.000 0.971 720 E CA 1.291 57.733 56.400 0.070 0.000 0.821 720 E CB -0.411 29.346 29.700 0.096 0.000 0.777 720 E HN 0.611 nan 8.360 nan 0.000 0.460 721 G N -0.608 108.246 108.800 0.090 0.000 3.695 721 G HA2 0.169 4.129 3.960 0.000 0.000 0.277 721 G HA3 0.169 4.129 3.960 0.000 0.000 0.277 721 G C 1.208 175.795 174.900 -0.522 0.000 1.001 721 G CA 0.410 45.488 45.100 -0.036 0.000 0.837 721 G HN 0.253 nan 8.290 nan 0.000 0.492 722 K N 0.559 120.639 120.400 -0.533 0.000 2.211 722 K HA 0.051 4.371 4.320 0.000 0.000 0.203 722 K C 2.690 179.057 176.600 -0.389 0.000 1.050 722 K CA 0.935 56.833 56.287 -0.649 0.000 0.945 722 K CB 0.085 32.391 32.500 -0.324 0.000 0.732 722 K HN 0.266 nan 8.250 nan 0.000 0.451 723 A N 1.232 123.904 122.820 -0.246 0.000 1.930 723 A HA -0.221 4.099 4.320 0.000 0.000 0.217 723 A C 2.072 179.553 177.584 -0.171 0.000 1.175 723 A CA 1.288 53.225 52.037 -0.166 0.000 0.627 723 A CB -0.397 18.538 19.000 -0.108 0.000 0.815 723 A HN 0.335 nan 8.150 nan 0.000 0.443 724 Q N -1.009 118.673 119.800 -0.197 0.000 2.079 724 Q HA -0.200 4.140 4.340 0.000 0.000 0.200 724 Q C 2.207 178.084 176.000 -0.205 0.000 0.974 724 Q CA 1.789 57.489 55.803 -0.172 0.000 0.840 724 Q CB -0.369 28.282 28.738 -0.145 0.000 0.898 724 Q HN 0.677 nan 8.270 nan 0.000 0.430 725 C N 0.058 119.163 119.300 -0.325 0.000 2.446 725 C HA -0.116 4.344 4.460 0.000 0.000 0.277 725 C C 2.619 177.499 174.990 -0.183 0.000 1.275 725 C CA 0.815 59.667 59.018 -0.277 0.000 1.727 725 C CB -1.110 26.363 27.740 -0.446 0.000 2.010 725 C HN 0.682 nan 8.230 nan 0.000 0.486 726 L N 1.734 122.841 121.223 -0.194 0.000 2.017 726 L HA -0.069 4.272 4.340 0.000 0.000 0.208 726 L C 2.851 179.661 176.870 -0.101 0.000 1.073 726 L CA 2.863 57.623 54.840 -0.134 0.000 0.745 726 L CB -0.861 41.122 42.059 -0.127 0.000 0.894 726 L HN 0.531 nan 8.230 nan 0.000 0.432 727 S N -0.821 114.819 115.700 -0.101 0.000 2.382 727 S HA -0.228 4.243 4.470 0.000 0.000 0.228 727 S C 2.091 176.651 174.600 -0.066 0.000 1.027 727 S CA 1.388 59.543 58.200 -0.075 0.000 0.991 727 S CB -1.024 62.133 63.200 -0.071 0.000 0.823 727 S HN 0.429 nan 8.310 nan 0.000 0.469 728 L N 1.373 122.551 121.223 -0.075 0.000 2.017 728 L HA 0.081 4.422 4.340 0.000 0.000 0.208 728 L C 2.323 179.168 176.870 -0.042 0.000 1.073 728 L CA 1.755 56.563 54.840 -0.053 0.000 0.745 728 L CB -0.568 41.459 42.059 -0.053 0.000 0.894 728 L HN 0.397 nan 8.230 nan 0.000 0.432 729 I N -1.228 119.310 120.570 -0.054 0.000 2.179 729 I HA -0.309 3.861 4.170 0.000 0.000 0.242 729 I C 2.701 178.788 176.117 -0.050 0.000 1.088 729 I CA 1.561 62.827 61.300 -0.055 0.000 1.357 729 I CB -0.572 37.382 38.000 -0.076 0.000 1.051 729 I HN 0.347 nan 8.210 nan 0.000 0.409 730 S N 0.075 115.747 115.700 -0.048 0.000 2.359 730 S HA -0.209 4.261 4.470 0.000 0.000 0.224 730 S C 2.099 176.684 174.600 -0.023 0.000 1.035 730 S CA 2.317 60.498 58.200 -0.031 0.000 1.018 730 S CB -0.366 62.814 63.200 -0.033 0.000 0.876 730 S HN 0.441 nan 8.310 nan 0.000 0.448 731 T N 2.444 116.980 114.554 -0.030 0.000 2.684 731 T HA -0.061 4.290 4.350 0.000 0.000 0.267 731 T C 1.726 176.408 174.700 -0.030 0.000 1.036 731 T CA 1.791 63.875 62.100 -0.027 0.000 1.148 731 T CB -0.438 68.413 68.868 -0.028 0.000 0.863 731 T HN 0.428 nan 8.240 nan 0.000 0.436 732 I N 0.502 121.050 120.570 -0.037 0.000 2.252 732 I HA -0.092 4.079 4.170 0.000 0.000 0.245 732 I C 2.355 178.432 176.117 -0.067 0.000 1.102 732 I CA 0.956 62.221 61.300 -0.058 0.000 1.385 732 I CB -0.462 37.509 38.000 -0.048 0.000 1.064 732 I HN 0.159 nan 8.210 nan 0.000 0.414 733 L N 0.561 121.758 121.223 -0.043 0.000 2.043 733 L HA -0.292 4.049 4.340 0.000 0.000 0.212 733 L C 2.686 179.580 176.870 0.041 0.000 1.075 733 L CA 1.651 56.484 54.840 -0.011 0.000 0.752 733 L CB -0.564 41.506 42.059 0.019 0.000 0.891 733 L HN 0.348 nan 8.230 nan 0.000 0.432 734 E N -0.766 119.447 120.200 0.022 0.000 2.160 734 E HA -0.248 4.103 4.350 0.000 0.000 0.195 734 E C 2.027 178.633 176.600 0.009 0.000 0.991 734 E CA 1.659 58.072 56.400 0.022 0.000 0.810 734 E CB 0.204 29.905 29.700 0.002 0.000 0.742 734 E HN 0.345 nan 8.360 nan 0.000 0.466 735 V N -0.293 119.606 119.914 -0.025 0.000 3.455 735 V HA 0.121 4.241 4.120 0.000 0.000 0.250 735 V C 0.649 176.690 176.094 -0.088 0.000 1.230 735 V CA 0.007 62.281 62.300 -0.044 0.000 1.105 735 V CB 1.108 32.901 31.823 -0.051 0.000 0.850 735 V HN -0.064 nan 8.190 nan 0.000 0.461 736 V N 2.051 121.877 119.914 -0.146 0.000 2.673 736 V HA 0.075 4.195 4.120 0.000 0.000 0.303 736 V C 1.199 177.273 176.094 -0.033 0.000 1.046 736 V CA 0.750 62.924 62.300 -0.210 0.000 1.126 736 V CB 1.470 33.157 31.823 -0.227 0.000 0.934 736 V HN 0.538 nan 8.190 nan 0.000 0.487 737 Q N 2.120 121.935 119.800 0.025 0.000 2.387 737 Q HA 0.092 4.432 4.340 0.000 0.000 0.208 737 Q C 0.690 176.741 176.000 0.086 0.000 0.935 737 Q CA 0.095 55.945 55.803 0.078 0.000 0.891 737 Q CB -0.009 28.785 28.738 0.093 0.000 1.007 737 Q HN 0.960 nan 8.270 nan 0.000 0.548 738 D N 0.907 121.374 120.400 0.111 0.000 2.531 738 D HA -0.075 4.565 4.640 0.000 0.000 0.239 738 D C 0.996 177.337 176.300 0.068 0.000 1.144 738 D CA 0.134 54.193 54.000 0.098 0.000 0.869 738 D CB 0.600 41.478 40.800 0.130 0.000 1.160 738 D HN 0.006 nan 8.370 nan 0.000 0.484 739 L N 2.939 124.197 121.223 0.060 0.000 2.291 739 L HA -0.042 4.298 4.340 0.000 0.000 0.214 739 L C 2.092 179.003 176.870 0.069 0.000 1.120 739 L CA 0.566 55.434 54.840 0.047 0.000 0.799 739 L CB -0.288 41.798 42.059 0.045 0.000 0.925 739 L HN 0.535 nan 8.230 nan 0.000 0.446 740 E N 0.702 120.951 120.200 0.080 0.000 2.072 740 E HA -0.169 4.181 4.350 0.000 0.000 0.191 740 E C 2.172 178.864 176.600 0.153 0.000 0.985 740 E CA 1.420 57.894 56.400 0.124 0.000 0.801 740 E CB -0.049 29.711 29.700 0.101 0.000 0.750 740 E HN 0.340 nan 8.360 nan 0.000 0.452 741 A N -0.304 122.582 122.820 0.110 0.000 1.883 741 A HA -0.201 4.120 4.320 0.000 0.000 0.217 741 A C 2.469 180.059 177.584 0.010 0.000 1.186 741 A CA 2.279 54.366 52.037 0.082 0.000 0.624 741 A CB -1.214 17.841 19.000 0.093 0.000 0.822 741 A HN 0.373 nan 8.150 nan 0.000 0.444 742 T N -0.700 113.833 114.554 -0.033 0.000 2.720 742 T HA -0.162 4.188 4.350 0.000 0.000 0.268 742 T C 1.604 176.210 174.700 -0.156 0.000 1.037 742 T CA 1.638 63.629 62.100 -0.181 0.000 1.144 742 T CB -0.434 68.261 68.868 -0.288 0.000 0.864 742 T HN 0.486 nan 8.240 nan 0.000 0.444 743 F N 2.287 122.143 119.950 -0.157 0.000 2.095 743 F HA -0.124 4.403 4.527 0.001 0.000 0.298 743 F C 2.411 178.158 175.800 -0.088 0.000 1.104 743 F CA 1.381 59.308 58.000 -0.122 0.000 1.232 743 F CB -0.241 38.718 39.000 -0.068 0.000 0.987 743 F HN -0.063 nan 8.300 nan 0.000 0.475 744 R N 0.121 120.529 120.500 -0.153 0.000 2.120 744 R HA -0.124 4.216 4.340 0.000 0.000 0.234 744 R C 2.281 178.438 176.300 -0.239 0.000 1.123 744 R CA 1.610 57.574 56.100 -0.228 0.000 0.975 744 R CB -0.584 29.700 30.300 -0.026 0.000 0.866 744 R HN 0.386 nan 8.270 nan 0.000 0.446 745 L N 0.412 121.522 121.223 -0.190 0.000 2.141 745 L HA -0.156 4.184 4.340 0.000 0.000 0.209 745 L C 2.229 178.957 176.870 -0.235 0.000 1.094 745 L CA 1.024 55.758 54.840 -0.178 0.000 0.763 745 L CB -0.269 41.698 42.059 -0.153 0.000 0.908 745 L HN 0.191 nan 8.230 nan 0.000 0.437 746 L N -1.352 119.691 121.223 -0.302 0.000 2.072 746 L HA -0.150 4.190 4.340 0.000 0.000 0.205 746 L C 2.506 179.158 176.870 -0.363 0.000 1.079 746 L CA 0.625 55.285 54.840 -0.300 0.000 0.752 746 L CB -0.485 41.415 42.059 -0.266 0.000 0.906 746 L HN 0.023 nan 8.230 nan 0.000 0.436 747 V N 0.308 119.952 119.914 -0.450 0.000 2.332 747 V HA -0.322 3.798 4.120 0.000 0.000 0.248 747 V C 2.786 178.699 176.094 -0.301 0.000 1.055 747 V CA 1.872 63.961 62.300 -0.352 0.000 1.038 747 V CB -0.938 30.625 31.823 -0.434 0.000 0.651 747 V HN 0.485 nan 8.190 nan 0.000 0.450 748 A N -0.129 122.535 122.820 -0.260 0.000 1.877 748 A HA -0.216 4.104 4.320 0.000 0.000 0.216 748 A C 2.179 179.628 177.584 -0.226 0.000 1.186 748 A CA 2.208 54.131 52.037 -0.190 0.000 0.620 748 A CB -0.637 18.285 19.000 -0.130 0.000 0.822 748 A HN 0.453 nan 8.150 nan 0.000 0.443 749 L N 0.168 121.234 121.223 -0.261 0.000 2.017 749 L HA -0.042 4.299 4.340 0.000 0.000 0.208 749 L C 2.436 179.059 176.870 -0.411 0.000 1.073 749 L CA 2.506 57.187 54.840 -0.266 0.000 0.745 749 L CB -1.208 40.716 42.059 -0.224 0.000 0.894 749 L HN 0.315 nan 8.230 nan 0.000 0.432 750 G N -1.810 106.543 108.800 -0.745 0.000 2.476 750 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 750 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 750 G C 1.449 175.832 174.900 -0.862 0.000 1.164 750 G CA 1.350 45.519 45.100 -1.552 0.000 0.768 750 G HN 0.450 nan 8.290 nan 0.000 0.560 751 T N 0.911 115.159 114.554 -0.510 0.000 2.746 751 T HA -0.109 4.242 4.350 0.000 0.000 0.267 751 T C 2.274 176.881 174.700 -0.156 0.000 1.039 751 T CA 1.182 63.117 62.100 -0.275 0.000 1.142 751 T CB -0.211 68.540 68.868 -0.195 0.000 0.866 751 T HN 0.135 nan 8.240 nan 0.000 0.444 752 L N 1.605 122.757 121.223 -0.119 0.000 2.083 752 L HA 0.056 4.396 4.340 0.000 0.000 0.209 752 L C 2.086 178.958 176.870 0.003 0.000 1.083 752 L CA 1.503 56.332 54.840 -0.019 0.000 0.752 752 L CB -0.403 41.612 42.059 -0.072 0.000 0.899 752 L HN 0.464 nan 8.230 nan 0.000 0.433 753 I N -4.483 116.052 120.570 -0.059 0.000 3.603 753 I HA 0.145 4.315 4.170 0.000 0.000 0.297 753 I C 0.863 177.015 176.117 0.058 0.000 1.269 753 I CA -0.169 61.123 61.300 -0.014 0.000 1.361 753 I CB -0.389 37.581 38.000 -0.050 0.000 1.063 753 I HN -0.060 nan 8.210 nan 0.000 0.448 754 S N 2.894 118.646 115.700 0.087 0.000 2.544 754 S HA -0.026 4.444 4.470 0.000 0.000 0.290 754 S C 0.454 175.193 174.600 0.232 0.000 1.276 754 S CA 0.481 58.792 58.200 0.185 0.000 1.075 754 S CB 0.045 63.361 63.200 0.194 0.000 0.849 754 S HN 0.587 nan 8.310 nan 0.000 0.494 755 D N 0.269 120.771 120.400 0.170 0.000 2.946 755 D HA -0.151 4.489 4.640 0.000 0.000 0.202 755 D C -0.405 175.947 176.300 0.086 0.000 1.068 755 D CA 1.257 55.333 54.000 0.128 0.000 1.011 755 D CB -0.653 40.233 40.800 0.143 0.000 1.105 755 D HN 0.639 nan 8.370 nan 0.000 0.425 756 D N 0.011 120.462 120.400 0.086 0.000 2.446 756 D HA 0.336 4.976 4.640 0.000 0.000 0.251 756 D C 0.883 177.209 176.300 0.043 0.000 1.137 756 D CA -0.376 53.658 54.000 0.057 0.000 0.890 756 D CB 1.090 41.927 40.800 0.063 0.000 1.071 756 D HN -0.199 nan 8.370 nan 0.000 0.528 757 S N 2.710 118.431 115.700 0.035 0.000 2.383 757 S HA -0.176 4.294 4.470 0.000 0.000 0.229 757 S C 1.575 176.186 174.600 0.018 0.000 1.030 757 S CA 1.121 59.337 58.200 0.028 0.000 1.002 757 S CB -0.172 63.043 63.200 0.025 0.000 0.829 757 S HN 0.624 nan 8.310 nan 0.000 0.467 758 N N 1.322 120.031 118.700 0.015 0.000 2.142 758 N HA 0.008 4.748 4.740 0.000 0.000 0.186 758 N C 1.977 177.485 175.510 -0.003 0.000 1.023 758 N CA 0.901 53.955 53.050 0.005 0.000 0.852 758 N CB -0.232 38.258 38.487 0.005 0.000 0.998 758 N HN 0.416 nan 8.380 nan 0.000 0.424 759 A N 0.828 123.647 122.820 -0.001 0.000 1.930 759 A HA -0.044 4.276 4.320 0.000 0.000 0.217 759 A C 2.389 179.963 177.584 -0.016 0.000 1.175 759 A CA 0.883 52.910 52.037 -0.018 0.000 0.627 759 A CB -0.667 18.325 19.000 -0.013 0.000 0.815 759 A HN 0.074 nan 8.150 nan 0.000 0.443 760 V N -0.024 119.890 119.914 0.001 0.000 2.287 760 V HA -0.292 3.829 4.120 0.000 0.000 0.248 760 V C 2.777 178.871 176.094 -0.000 0.000 1.053 760 V CA 2.430 64.733 62.300 0.005 0.000 1.027 760 V CB -0.681 31.157 31.823 0.024 0.000 0.646 760 V HN 0.693 nan 8.190 nan 0.000 0.447 761 Q N -0.416 119.385 119.800 0.000 0.000 2.167 761 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 761 Q C 1.885 177.879 176.000 -0.011 0.000 0.970 761 Q CA 1.613 57.414 55.803 -0.002 0.000 0.855 761 Q CB -0.515 28.223 28.738 0.000 0.000 0.911 761 Q HN 0.529 nan 8.270 nan 0.000 0.438 762 L N -0.035 121.177 121.223 -0.018 0.000 2.056 762 L HA 0.032 4.372 4.340 0.000 0.000 0.207 762 L C 2.016 178.867 176.870 -0.030 0.000 1.078 762 L CA 2.179 57.003 54.840 -0.027 0.000 0.749 762 L CB -1.168 40.868 42.059 -0.039 0.000 0.901 762 L HN 0.215 nan 8.230 nan 0.000 0.433 763 A N -0.322 122.479 122.820 -0.032 0.000 1.902 763 A HA -0.165 4.155 4.320 0.000 0.000 0.217 763 A C 2.564 180.135 177.584 -0.021 0.000 1.181 763 A CA 2.515 54.532 52.037 -0.033 0.000 0.623 763 A CB -0.963 18.014 19.000 -0.038 0.000 0.818 763 A HN 0.437 nan 8.150 nan 0.000 0.443 764 K N -0.385 120.007 120.400 -0.013 0.000 2.026 764 K HA -0.108 4.213 4.320 0.000 0.000 0.208 764 K C 2.272 178.866 176.600 -0.010 0.000 1.048 764 K CA 2.138 58.420 56.287 -0.008 0.000 0.929 764 K CB -1.358 31.141 32.500 -0.002 0.000 0.713 764 K HN 0.486 nan 8.250 nan 0.000 0.439 765 S N 0.486 116.178 115.700 -0.012 0.000 2.368 765 S HA -0.089 4.381 4.470 0.000 0.000 0.225 765 S C 1.968 176.559 174.600 -0.016 0.000 1.030 765 S CA 1.249 59.441 58.200 -0.013 0.000 0.999 765 S CB -0.263 62.929 63.200 -0.014 0.000 0.844 765 S HN 0.417 nan 8.310 nan 0.000 0.459 766 L N 1.504 122.714 121.223 -0.020 0.000 2.362 766 L HA 0.157 4.497 4.340 0.000 0.000 0.219 766 L C 1.321 178.179 176.870 -0.020 0.000 1.134 766 L CA 1.275 56.101 54.840 -0.023 0.000 0.807 766 L CB -0.933 41.108 42.059 -0.030 0.000 0.927 766 L HN 0.455 nan 8.230 nan 0.000 0.447 767 G N -1.788 107.002 108.800 -0.017 0.000 2.182 767 G HA2 -0.242 3.719 3.960 0.000 0.000 0.248 767 G HA3 -0.242 3.719 3.960 0.000 0.000 0.248 767 G C 0.839 175.731 174.900 -0.013 0.000 1.042 767 G CA 0.290 45.382 45.100 -0.014 0.000 0.775 767 G HN 0.214 nan 8.290 nan 0.000 0.501 768 V N 1.111 121.016 119.914 -0.015 0.000 2.490 768 V HA -0.210 3.911 4.120 0.000 0.000 0.250 768 V C 2.915 179.008 176.094 -0.001 0.000 1.061 768 V CA 2.678 64.971 62.300 -0.011 0.000 1.064 768 V CB -0.340 31.470 31.823 -0.023 0.000 0.670 768 V HN 0.796 nan 8.190 nan 0.000 0.461 769 D N 1.234 121.633 120.400 -0.002 0.000 2.104 769 D HA -0.232 4.409 4.640 0.000 0.000 0.194 769 D C 2.201 178.499 176.300 -0.003 0.000 0.994 769 D CA 2.008 56.010 54.000 0.003 0.000 0.830 769 D CB -0.640 40.162 40.800 0.003 0.000 0.959 769 D HN 0.602 nan 8.370 nan 0.000 0.452 770 S N 0.109 115.802 115.700 -0.012 0.000 2.402 770 S HA -0.184 4.286 4.470 0.000 0.000 0.229 770 S C 2.110 176.690 174.600 -0.033 0.000 1.021 770 S CA 0.755 58.941 58.200 -0.023 0.000 0.974 770 S CB -0.446 62.740 63.200 -0.023 0.000 0.800 770 S HN 0.331 nan 8.310 nan 0.000 0.484 771 Q N 1.002 120.792 119.800 -0.018 0.000 2.084 771 Q HA 0.001 4.341 4.340 0.000 0.000 0.202 771 Q C 2.289 178.286 176.000 -0.006 0.000 0.978 771 Q CA 1.783 57.579 55.803 -0.012 0.000 0.844 771 Q CB -0.515 28.231 28.738 0.014 0.000 0.898 771 Q HN 0.950 nan 8.270 nan 0.000 0.426 772 I N -2.521 118.073 120.570 0.039 0.000 3.860 772 I HA 0.082 4.252 4.170 0.000 0.000 0.319 772 I C 2.047 178.184 176.117 0.033 0.000 1.279 772 I CA 0.093 61.476 61.300 0.140 0.000 1.220 772 I CB -0.039 38.078 38.000 0.196 0.000 1.027 772 I HN -0.044 nan 8.210 nan 0.000 0.428 773 K N 2.863 123.241 120.400 -0.036 0.000 2.059 773 K HA -0.304 4.016 4.320 0.000 0.000 0.212 773 K C 2.165 178.702 176.600 -0.105 0.000 1.050 773 K CA 2.458 58.716 56.287 -0.049 0.000 0.927 773 K CB -0.231 32.237 32.500 -0.053 0.000 0.714 773 K HN 0.485 nan 8.250 nan 0.000 0.447 774 K N -0.260 119.997 120.400 -0.238 0.000 2.127 774 K HA -0.219 4.101 4.320 0.000 0.000 0.208 774 K C 1.644 178.051 176.600 -0.321 0.000 1.047 774 K CA 1.959 58.037 56.287 -0.349 0.000 0.927 774 K CB -0.263 31.901 32.500 -0.561 0.000 0.716 774 K HN 0.267 nan 8.250 nan 0.000 0.450 775 Y N 0.217 120.516 120.300 -0.002 0.000 2.544 775 Y HA 0.022 4.573 4.550 0.000 0.000 0.286 775 Y C 2.643 178.546 175.900 0.005 0.000 1.141 775 Y CA 0.744 58.846 58.100 0.004 0.000 1.299 775 Y CB -0.295 38.169 38.460 0.007 0.000 1.030 775 Y HN 0.149 nan 8.280 nan 0.000 0.543 776 S N -0.085 115.672 115.700 0.095 0.000 2.419 776 S HA -0.148 4.322 4.470 0.000 0.000 0.233 776 S C 1.915 176.535 174.600 0.035 0.000 1.016 776 S CA 1.471 59.704 58.200 0.055 0.000 0.974 776 S CB -0.413 62.801 63.200 0.023 0.000 0.786 776 S HN 0.509 nan 8.310 nan 0.000 0.492 777 S N 0.299 116.010 115.700 0.019 0.000 2.575 777 S HA 0.287 4.757 4.470 0.000 0.000 0.215 777 S C 0.307 174.924 174.600 0.028 0.000 0.966 777 S CA -0.383 57.824 58.200 0.011 0.000 0.911 777 S CB -0.021 63.173 63.200 -0.011 0.000 0.780 777 S HN 0.219 nan 8.310 nan 0.000 0.514 778 V N 3.126 123.076 119.914 0.060 0.000 2.485 778 V HA 0.132 4.252 4.120 0.000 0.000 0.287 778 V C 1.584 177.708 176.094 0.051 0.000 1.022 778 V CA 0.312 62.656 62.300 0.074 0.000 1.067 778 V CB 0.896 32.798 31.823 0.131 0.000 0.967 778 V HN 0.540 nan 8.190 nan 0.000 0.479 779 S N 4.020 119.742 115.700 0.037 0.000 2.362 779 S HA 0.008 4.478 4.470 0.000 0.000 0.221 779 S C 0.672 175.286 174.600 0.023 0.000 1.032 779 S CA 0.927 59.143 58.200 0.027 0.000 0.973 779 S CB 0.133 63.345 63.200 0.020 0.000 0.849 779 S HN 0.937 nan 8.310 nan 0.000 0.465 780 E N 1.192 121.406 120.200 0.022 0.000 2.314 780 E HA 0.572 4.923 4.350 0.000 0.000 0.272 780 E C -3.048 173.558 176.600 0.011 0.000 0.884 780 E CA -2.392 54.014 56.400 0.011 0.000 0.753 780 E CB 1.504 31.208 29.700 0.006 0.000 1.213 780 E HN 0.127 nan 8.360 nan 0.000 0.432 781 P HA 0.132 nan 4.420 nan 0.000 0.277 781 P C 0.298 177.583 177.300 -0.026 0.000 1.240 781 P CA -0.354 62.725 63.100 -0.036 0.000 0.798 781 P CB 1.484 33.130 31.700 -0.090 0.000 0.979 782 A N 3.307 126.119 122.820 -0.014 0.000 2.024 782 A HA -0.221 4.099 4.320 0.000 0.000 0.220 782 A C 1.900 179.496 177.584 0.020 0.000 1.164 782 A CA 1.843 53.890 52.037 0.016 0.000 0.643 782 A CB -0.991 18.029 19.000 0.034 0.000 0.806 782 A HN 0.727 nan 8.150 nan 0.000 0.451 783 K N -0.580 119.798 120.400 -0.037 0.000 2.283 783 K HA -0.008 4.312 4.320 0.000 0.000 0.202 783 K C 1.502 178.080 176.600 -0.036 0.000 1.048 783 K CA 1.332 57.580 56.287 -0.065 0.000 0.948 783 K CB -0.529 31.778 32.500 -0.322 0.000 0.742 783 K HN 0.194 nan 8.250 nan 0.000 0.458 784 V N 2.509 122.436 119.914 0.022 0.000 2.270 784 V HA -0.270 3.851 4.120 0.000 0.000 0.245 784 V C 2.691 178.825 176.094 0.067 0.000 1.043 784 V CA 2.274 64.639 62.300 0.108 0.000 1.014 784 V CB -0.382 31.492 31.823 0.085 0.000 0.645 784 V HN 0.610 nan 8.190 nan 0.000 0.447 785 S N -0.373 115.364 115.700 0.061 0.000 2.383 785 S HA -0.176 4.294 4.470 0.000 0.000 0.227 785 S C 1.780 176.405 174.600 0.043 0.000 1.026 785 S CA 1.165 59.403 58.200 0.062 0.000 0.981 785 S CB -0.412 62.821 63.200 0.054 0.000 0.818 785 S HN 0.635 nan 8.310 nan 0.000 0.472 786 E N 0.856 121.081 120.200 0.041 0.000 2.051 786 E HA -0.122 4.228 4.350 0.000 0.000 0.192 786 E C 2.410 179.077 176.600 0.112 0.000 0.991 786 E CA 1.051 57.516 56.400 0.108 0.000 0.799 786 E CB -0.952 28.917 29.700 0.282 0.000 0.748 786 E HN 0.626 nan 8.360 nan 0.000 0.449 787 C N 0.984 120.139 119.300 -0.241 0.000 2.413 787 C HA -0.171 4.289 4.460 0.000 0.000 0.276 787 C C 3.166 178.261 174.990 0.175 0.000 1.236 787 C CA 1.085 60.017 59.018 -0.143 0.000 1.735 787 C CB -1.152 26.412 27.740 -0.295 0.000 2.031 787 C HN 0.634 nan 8.230 nan 0.000 0.474 788 C N 1.229 120.582 119.300 0.088 0.000 2.413 788 C HA -0.095 4.365 4.460 0.000 0.000 0.276 788 C C 2.939 177.997 174.990 0.113 0.000 1.248 788 C CA 1.475 60.557 59.018 0.107 0.000 1.742 788 C CB -1.509 26.300 27.740 0.115 0.000 2.017 788 C HN 0.662 nan 8.230 nan 0.000 0.481 789 R N -0.806 119.731 120.500 0.062 0.000 2.096 789 R HA -0.101 4.240 4.340 0.000 0.000 0.235 789 R C 1.983 178.256 176.300 -0.045 0.000 1.127 789 R CA 1.752 57.830 56.100 -0.037 0.000 0.968 789 R CB -0.629 29.585 30.300 -0.143 0.000 0.861 789 R HN 0.518 nan 8.270 nan 0.000 0.440 790 F N 0.807 120.847 119.950 0.150 0.000 2.234 790 F HA -0.090 4.437 4.527 0.000 0.000 0.299 790 F C 2.192 178.176 175.800 0.306 0.000 1.087 790 F CA 0.976 59.093 58.000 0.196 0.000 1.340 790 F CB -0.254 38.830 39.000 0.140 0.000 1.031 790 F HN -0.073 nan 8.300 nan 0.000 0.500 791 I N -0.492 120.354 120.570 0.460 0.000 2.202 791 I HA -0.287 3.883 4.170 0.000 0.000 0.242 791 I C 2.226 178.434 176.117 0.151 0.000 1.091 791 I CA 1.185 62.637 61.300 0.254 0.000 1.368 791 I CB -0.536 37.509 38.000 0.076 0.000 1.058 791 I HN 0.075 nan 8.210 nan 0.000 0.410 792 L N 0.653 121.943 121.223 0.111 0.000 2.131 792 L HA -0.215 4.126 4.340 0.000 0.000 0.210 792 L C 2.086 178.992 176.870 0.060 0.000 1.092 792 L CA 1.115 55.993 54.840 0.062 0.000 0.759 792 L CB -0.750 41.331 42.059 0.036 0.000 0.903 792 L HN 0.331 nan 8.230 nan 0.000 0.435 793 N N 0.021 118.767 118.700 0.076 0.000 2.381 793 N HA -0.104 4.637 4.740 0.000 0.000 0.182 793 N C 1.793 177.359 175.510 0.094 0.000 1.025 793 N CA 1.050 54.141 53.050 0.069 0.000 0.888 793 N CB -0.172 38.348 38.487 0.055 0.000 0.965 793 N HN 0.349 nan 8.380 nan 0.000 0.438 794 L N -0.664 120.636 121.223 0.128 0.000 2.270 794 L HA 0.075 4.415 4.340 0.000 0.000 0.210 794 L C 0.331 177.243 176.870 0.069 0.000 1.104 794 L CA 0.175 55.083 54.840 0.113 0.000 0.804 794 L CB -0.108 42.041 42.059 0.150 0.000 0.937 794 L HN 0.042 nan 8.230 nan 0.000 0.450 795 L N 0.000 121.257 121.223 0.057 0.000 2.949 795 L HA 0.000 4.340 4.340 0.000 0.000 0.249 795 L CA 0.000 54.860 54.840 0.033 0.000 0.813 795 L CB 0.000 42.073 42.059 0.023 0.000 0.961 795 L HN 0.000 nan 8.230 nan 0.000 0.502