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_B 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 SGSNKNIHIA LATLALNYSV CFHKDHXXXG 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 0.000 175.125 175.510 -0.642 0.000 1.280 532 N CA 0.000 52.597 53.050 -0.756 0.000 0.885 532 N CB 0.000 37.566 38.487 -1.535 0.000 1.341 533 I N -3.450 116.690 120.570 -0.717 0.000 3.334 533 I HA 0.076 4.245 4.170 -0.000 0.000 0.282 533 I C 0.089 175.849 176.117 -0.594 0.000 1.313 533 I CA 0.939 61.866 61.300 -0.621 0.000 1.396 533 I CB -0.462 37.161 38.000 -0.628 0.000 1.054 533 I HN 0.425 nan 8.210 nan 0.000 0.495 534 Y N 1.692 121.850 120.300 -0.237 0.000 2.500 534 Y HA 0.359 4.909 4.550 0.001 0.000 0.284 534 Y C 0.569 176.475 175.900 0.009 0.000 1.118 534 Y CA -0.498 57.587 58.100 -0.024 0.000 1.241 534 Y CB 0.082 38.612 38.460 0.117 0.000 1.171 534 Y HN 0.333 nan 8.280 nan 0.000 0.540 535 F N -2.358 117.561 119.950 -0.051 0.000 2.773 535 F HA 0.715 5.241 4.527 -0.001 0.000 0.314 535 F C -3.449 172.260 175.800 -0.152 0.000 1.160 535 F CA -3.000 54.932 58.000 -0.113 0.000 0.920 535 F CB 0.889 39.823 39.000 -0.111 0.000 1.323 535 F HN -0.388 nan 8.300 nan 0.000 0.457 536 P HA 0.169 nan 4.420 nan 0.000 0.281 536 P C -1.109 176.135 177.300 -0.095 0.000 1.252 536 P CA -0.324 62.748 63.100 -0.047 0.000 0.778 536 P CB 1.397 32.794 31.700 -0.505 0.000 0.895 537 K N 3.194 123.557 120.400 -0.062 0.000 2.401 537 K HA 0.061 4.381 4.320 -0.000 0.000 0.278 537 K C 1.109 177.703 176.600 -0.010 0.000 1.018 537 K CA -0.033 56.232 56.287 -0.037 0.000 0.981 537 K CB 0.776 33.253 32.500 -0.040 0.000 0.933 537 K HN 0.356 nan 8.250 nan 0.000 0.477 538 K N 1.764 122.179 120.400 0.025 0.000 2.355 538 K HA 0.146 4.466 4.320 -0.000 0.000 0.198 538 K C 0.044 176.675 176.600 0.052 0.000 1.039 538 K CA 0.466 56.799 56.287 0.077 0.000 1.075 538 K CB 0.786 33.328 32.500 0.070 0.000 0.870 538 K HN 0.604 nan 8.250 nan 0.000 0.540 539 E N -0.335 119.877 120.200 0.020 0.000 2.429 539 E HA 0.509 4.859 4.350 -0.000 0.000 0.276 539 E C -1.311 175.280 176.600 -0.016 0.000 0.953 539 E CA -0.836 55.571 56.400 0.013 0.000 0.787 539 E CB 1.986 31.694 29.700 0.013 0.000 1.307 539 E HN 0.014 nan 8.360 nan 0.000 0.458 540 A N 1.070 123.883 122.820 -0.011 0.000 2.483 540 A HA 0.279 4.599 4.320 -0.000 0.000 0.238 540 A C -0.029 177.523 177.584 -0.053 0.000 1.070 540 A CA -0.224 51.783 52.037 -0.050 0.000 0.770 540 A CB 0.260 19.281 19.000 0.034 0.000 1.008 540 A HN 0.275 nan 8.150 nan 0.000 0.497 541 V N 2.770 122.625 119.914 -0.098 0.000 2.465 541 V HA 0.520 4.640 4.120 -0.000 0.000 0.279 541 V C 0.789 176.794 176.094 -0.149 0.000 1.045 541 V CA 0.356 62.583 62.300 -0.122 0.000 0.938 541 V CB 1.065 32.802 31.823 -0.145 0.000 0.986 541 V HN 1.153 nan 8.190 nan 0.000 0.467 542 T N 1.440 115.889 114.554 -0.176 0.000 2.930 542 T HA 0.713 5.063 4.350 -0.000 0.000 0.290 542 T C -0.851 173.665 174.700 -0.307 0.000 1.052 542 T CA -0.600 61.432 62.100 -0.113 0.000 1.017 542 T CB 1.579 70.461 68.868 0.024 0.000 1.137 542 T HN 0.130 nan 8.240 nan 0.000 0.511 543 F N 1.523 121.511 119.950 0.064 0.000 2.308 543 F HA 0.374 4.902 4.527 0.000 0.000 0.370 543 F C 0.586 176.419 175.800 0.054 0.000 1.100 543 F CA -0.849 57.186 58.000 0.057 0.000 1.108 543 F CB 1.059 40.094 39.000 0.058 0.000 1.293 543 F HN 0.583 nan 8.300 nan 0.000 0.478 544 D N 0.911 121.395 120.400 0.140 0.000 2.407 544 D HA -0.009 4.631 4.640 -0.000 0.000 0.208 544 D C 0.482 176.841 176.300 0.097 0.000 1.083 544 D CA 0.270 54.331 54.000 0.102 0.000 0.844 544 D CB 0.201 41.034 40.800 0.055 0.000 0.967 544 D HN 0.498 nan 8.370 nan 0.000 0.506 545 Q N 0.918 120.787 119.800 0.114 0.000 2.263 545 Q HA 0.292 4.632 4.340 -0.000 0.000 0.289 545 Q C -0.217 175.834 176.000 0.084 0.000 1.061 545 Q CA 0.307 56.165 55.803 0.092 0.000 0.927 545 Q CB 0.812 29.611 28.738 0.102 0.000 1.154 545 Q HN 0.040 nan 8.270 nan 0.000 0.378 546 A N 4.175 127.033 122.820 0.065 0.000 2.267 546 A HA 0.309 4.629 4.320 -0.000 0.000 0.315 546 A C -0.328 177.284 177.584 0.047 0.000 1.297 546 A CA -0.900 51.171 52.037 0.057 0.000 0.865 546 A CB 0.257 19.288 19.000 0.051 0.000 1.165 546 A HN 0.786 nan 8.150 nan 0.000 0.513 547 N N 3.594 122.323 118.700 0.047 0.000 2.696 547 N HA 0.167 4.907 4.740 -0.000 0.000 0.308 547 N C -2.385 173.146 175.510 0.034 0.000 1.915 547 N CA -1.411 51.664 53.050 0.040 0.000 0.906 547 N CB 0.749 39.263 38.487 0.046 0.000 1.284 547 N HN 0.290 nan 8.380 nan 0.000 0.488 548 P HA -0.090 nan 4.420 nan 0.000 0.218 548 P C 1.038 178.346 177.300 0.014 0.000 1.149 548 P CA 1.172 64.284 63.100 0.021 0.000 0.817 548 P CB 0.177 31.889 31.700 0.020 0.000 0.785 549 T N 0.302 114.866 114.554 0.015 0.000 2.684 549 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 549 T C 2.091 176.797 174.700 0.011 0.000 1.036 549 T CA 1.407 63.513 62.100 0.011 0.000 1.148 549 T CB -0.636 68.239 68.868 0.012 0.000 0.863 549 T HN 0.288 nan 8.240 nan 0.000 0.436 550 Q N 0.069 119.880 119.800 0.019 0.000 2.079 550 Q HA 0.002 4.342 4.340 -0.000 0.000 0.200 550 Q C 2.444 178.455 176.000 0.018 0.000 0.974 550 Q CA 1.147 56.965 55.803 0.025 0.000 0.840 550 Q CB -0.326 28.436 28.738 0.041 0.000 0.898 550 Q HN 0.520 nan 8.270 nan 0.000 0.430 551 I N 0.346 120.927 120.570 0.017 0.000 2.142 551 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 551 I C 2.303 178.398 176.117 -0.037 0.000 1.078 551 I CA 0.789 62.087 61.300 -0.003 0.000 1.343 551 I CB -0.229 37.776 38.000 0.008 0.000 1.046 551 I HN 0.231 nan 8.210 nan 0.000 0.405 552 L N 1.081 122.290 121.223 -0.023 0.000 2.093 552 L HA -0.029 4.310 4.340 -0.000 0.000 0.208 552 L C 2.300 179.147 176.870 -0.037 0.000 1.085 552 L CA 2.089 56.910 54.840 -0.031 0.000 0.755 552 L CB -1.215 40.834 42.059 -0.016 0.000 0.904 552 L HN 0.180 nan 8.230 nan 0.000 0.435 553 G N -0.601 108.184 108.800 -0.025 0.000 2.459 553 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.217 553 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.217 553 G C 1.700 176.575 174.900 -0.041 0.000 1.183 553 G CA 1.030 46.116 45.100 -0.023 0.000 0.776 553 G HN 0.352 nan 8.290 nan 0.000 0.552 554 K N -0.089 120.278 120.400 -0.054 0.000 2.097 554 K HA 0.018 4.338 4.320 -0.000 0.000 0.206 554 K C 2.352 178.854 176.600 -0.163 0.000 1.049 554 K CA 0.906 57.135 56.287 -0.097 0.000 0.933 554 K CB -0.532 31.901 32.500 -0.112 0.000 0.717 554 K HN 0.277 nan 8.250 nan 0.000 0.442 555 L N 1.151 122.278 121.223 -0.160 0.000 1.989 555 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 555 L C 1.638 178.442 176.870 -0.110 0.000 1.071 555 L CA 1.947 56.691 54.840 -0.160 0.000 0.749 555 L CB -0.427 41.561 42.059 -0.119 0.000 0.890 555 L HN 0.078 nan 8.230 nan 0.000 0.431 556 K N -0.533 119.822 120.400 -0.076 0.000 2.057 556 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 556 K C 2.115 178.684 176.600 -0.052 0.000 1.049 556 K CA 1.740 57.995 56.287 -0.054 0.000 0.931 556 K CB -0.296 32.182 32.500 -0.038 0.000 0.714 556 K HN 0.555 nan 8.250 nan 0.000 0.440 557 E N 1.287 121.454 120.200 -0.054 0.000 2.031 557 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 557 E C 2.022 178.593 176.600 -0.049 0.000 0.994 557 E CA 1.019 57.393 56.400 -0.042 0.000 0.800 557 E CB 0.037 29.717 29.700 -0.033 0.000 0.752 557 E HN 0.220 nan 8.360 nan 0.000 0.447 558 L N 0.643 121.818 121.223 -0.079 0.000 2.072 558 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 558 L C 2.555 179.383 176.870 -0.070 0.000 1.079 558 L CA 1.174 55.965 54.840 -0.081 0.000 0.752 558 L CB -0.717 41.257 42.059 -0.141 0.000 0.906 558 L HN 0.233 nan 8.230 nan 0.000 0.436 559 N N 0.893 119.547 118.700 -0.077 0.000 2.137 559 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 559 N C 1.796 177.281 175.510 -0.041 0.000 1.017 559 N CA 1.621 54.636 53.050 -0.059 0.000 0.859 559 N CB -0.260 38.193 38.487 -0.057 0.000 1.002 559 N HN 0.264 nan 8.380 nan 0.000 0.428 560 G N -1.572 107.206 108.800 -0.037 0.000 2.498 560 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 560 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 560 G C 1.345 176.232 174.900 -0.022 0.000 1.119 560 G CA 1.406 46.490 45.100 -0.026 0.000 0.766 560 G HN 0.557 nan 8.290 nan 0.000 0.552 561 T N -2.229 112.311 114.554 -0.024 0.000 3.107 561 T HA 0.594 4.944 4.350 -0.000 0.000 0.249 561 T C 1.140 175.829 174.700 -0.018 0.000 1.096 561 T CA 0.474 62.564 62.100 -0.017 0.000 1.012 561 T CB 0.244 69.104 68.868 -0.014 0.000 0.977 561 T HN 0.316 nan 8.240 nan 0.000 0.527 562 A N 3.285 126.091 122.820 -0.023 0.000 2.351 562 A HA 0.613 4.933 4.320 -0.000 0.000 0.257 562 A C -2.038 175.535 177.584 -0.018 0.000 1.087 562 A CA -1.604 50.420 52.037 -0.023 0.000 0.798 562 A CB 0.009 18.991 19.000 -0.030 0.000 1.033 562 A HN 0.359 nan 8.150 nan 0.000 0.488 563 P HA 0.101 nan 4.420 nan 0.000 0.272 563 P C 0.319 177.610 177.300 -0.014 0.000 1.230 563 P CA -0.198 62.895 63.100 -0.013 0.000 0.788 563 P CB 0.599 32.292 31.700 -0.011 0.000 0.949 564 E N 1.335 121.528 120.200 -0.012 0.000 2.118 564 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 564 E C 1.622 178.215 176.600 -0.012 0.000 0.992 564 E CA 1.471 57.864 56.400 -0.012 0.000 0.804 564 E CB -0.215 29.480 29.700 -0.009 0.000 0.741 564 E HN 0.591 nan 8.360 nan 0.000 0.458 565 E N 0.328 120.522 120.200 -0.011 0.000 2.118 565 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 565 E C 1.813 178.404 176.600 -0.016 0.000 0.992 565 E CA 0.788 57.182 56.400 -0.011 0.000 0.804 565 E CB 0.125 29.819 29.700 -0.010 0.000 0.741 565 E HN -0.008 nan 8.360 nan 0.000 0.458 566 K N 0.903 121.291 120.400 -0.019 0.000 2.323 566 K HA 0.085 4.404 4.320 -0.000 0.000 0.197 566 K C 0.629 177.211 176.600 -0.030 0.000 1.043 566 K CA 0.073 56.344 56.287 -0.026 0.000 0.997 566 K CB 0.138 32.620 32.500 -0.029 0.000 0.807 566 K HN -0.053 nan 8.250 nan 0.000 0.497 567 K N 1.531 121.916 120.400 -0.025 0.000 2.489 567 K HA 0.027 4.347 4.320 -0.000 0.000 0.278 567 K C -0.253 176.331 176.600 -0.026 0.000 1.000 567 K CA 0.002 56.273 56.287 -0.027 0.000 1.012 567 K CB 0.289 32.776 32.500 -0.022 0.000 0.903 567 K HN -0.049 nan 8.250 nan 0.000 0.485 568 L N 3.820 125.025 121.223 -0.030 0.000 2.397 568 L HA 0.106 4.445 4.340 -0.000 0.000 0.271 568 L C 1.009 177.868 176.870 -0.020 0.000 1.148 568 L CA -0.417 54.408 54.840 -0.025 0.000 0.825 568 L CB 0.904 42.945 42.059 -0.029 0.000 1.117 568 L HN 0.814 nan 8.230 nan 0.000 0.456 569 T N -1.271 113.275 114.554 -0.014 0.000 2.754 569 T HA 0.232 4.582 4.350 -0.000 0.000 0.286 569 T C 1.302 175.995 174.700 -0.012 0.000 0.997 569 T CA -0.002 62.091 62.100 -0.011 0.000 0.982 569 T CB 0.974 69.837 68.868 -0.007 0.000 1.027 569 T HN 0.711 nan 8.240 nan 0.000 0.529 570 E N 0.528 120.722 120.200 -0.010 0.000 2.085 570 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 570 E C 1.749 178.344 176.600 -0.008 0.000 0.994 570 E CA 1.884 58.278 56.400 -0.010 0.000 0.801 570 E CB -1.265 28.430 29.700 -0.008 0.000 0.743 570 E HN 0.830 nan 8.360 nan 0.000 0.453 571 D N 0.815 121.211 120.400 -0.006 0.000 2.144 571 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 571 D C 1.574 177.872 176.300 -0.003 0.000 0.984 571 D CA 1.314 55.311 54.000 -0.004 0.000 0.834 571 D CB -0.351 40.447 40.800 -0.003 0.000 0.955 571 D HN 0.404 nan 8.370 nan 0.000 0.465 572 D N 0.618 121.016 120.400 -0.003 0.000 2.097 572 D HA -0.101 4.539 4.640 -0.000 0.000 0.195 572 D C 2.399 178.696 176.300 -0.004 0.000 0.989 572 D CA 0.453 54.453 54.000 -0.001 0.000 0.827 572 D CB -0.362 40.436 40.800 -0.004 0.000 0.966 572 D HN 0.242 nan 8.370 nan 0.000 0.456 573 L N 0.479 121.696 121.223 -0.010 0.000 2.131 573 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 573 L C 2.513 179.378 176.870 -0.010 0.000 1.092 573 L CA 0.590 55.421 54.840 -0.014 0.000 0.759 573 L CB -0.281 41.767 42.059 -0.018 0.000 0.903 573 L HN 0.021 nan 8.230 nan 0.000 0.435 574 I N -0.410 120.156 120.570 -0.007 0.000 2.315 574 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 574 I C 2.359 178.474 176.117 -0.004 0.000 1.117 574 I CA 1.220 62.517 61.300 -0.006 0.000 1.404 574 I CB -0.163 37.834 38.000 -0.005 0.000 1.071 574 I HN 0.228 nan 8.210 nan 0.000 0.419 575 L N 0.091 121.313 121.223 -0.001 0.000 2.093 575 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 575 L C 2.499 179.371 176.870 0.004 0.000 1.085 575 L CA 1.169 56.010 54.840 0.001 0.000 0.755 575 L CB -0.438 41.625 42.059 0.006 0.000 0.904 575 L HN 0.242 nan 8.230 nan 0.000 0.435 576 L N -0.381 120.845 121.223 0.005 0.000 2.017 576 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 576 L C 2.607 179.476 176.870 -0.000 0.000 1.073 576 L CA 1.397 56.240 54.840 0.005 0.000 0.745 576 L CB -0.550 41.509 42.059 -0.001 0.000 0.894 576 L HN 0.314 nan 8.230 nan 0.000 0.432 577 E N 0.703 120.900 120.200 -0.005 0.000 2.070 577 E HA -0.324 4.026 4.350 -0.000 0.000 0.197 577 E C 2.158 178.756 176.600 -0.004 0.000 1.004 577 E CA 1.709 58.106 56.400 -0.005 0.000 0.805 577 E CB 0.088 29.784 29.700 -0.006 0.000 0.744 577 E HN 0.168 nan 8.360 nan 0.000 0.451 578 K N 0.787 121.183 120.400 -0.006 0.000 2.063 578 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 578 K C 1.940 178.531 176.600 -0.015 0.000 1.048 578 K CA 1.564 57.845 56.287 -0.009 0.000 0.928 578 K CB -0.400 32.094 32.500 -0.010 0.000 0.713 578 K HN 0.226 nan 8.250 nan 0.000 0.442 579 I N 0.391 120.954 120.570 -0.013 0.000 2.151 579 I HA -0.332 3.837 4.170 -0.000 0.000 0.243 579 I C 2.211 178.318 176.117 -0.016 0.000 1.080 579 I CA 1.369 62.656 61.300 -0.020 0.000 1.339 579 I CB -0.278 37.723 38.000 0.001 0.000 1.039 579 I HN 0.173 nan 8.210 nan 0.000 0.409 580 L N -0.267 120.954 121.223 -0.002 0.000 2.083 580 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 580 L C 2.764 179.637 176.870 0.005 0.000 1.083 580 L CA 1.463 56.306 54.840 0.005 0.000 0.752 580 L CB -0.467 41.596 42.059 0.007 0.000 0.899 580 L HN 0.288 nan 8.230 nan 0.000 0.433 581 S N 0.083 115.783 115.700 0.000 0.000 2.356 581 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 581 S C 1.987 176.588 174.600 0.002 0.000 1.032 581 S CA 1.194 59.395 58.200 0.002 0.000 1.005 581 S CB -0.183 63.016 63.200 -0.001 0.000 0.867 581 S HN 0.318 nan 8.310 nan 0.000 0.449 582 L N 0.927 122.143 121.223 -0.012 0.000 2.046 582 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 582 L C 2.442 179.313 176.870 0.002 0.000 1.077 582 L CA 0.854 55.682 54.840 -0.019 0.000 0.747 582 L CB -0.555 41.464 42.059 -0.066 0.000 0.896 582 L HN 0.354 nan 8.230 nan 0.000 0.432 583 I N -0.477 120.093 120.570 -0.000 0.000 2.193 583 I HA -0.240 3.930 4.170 -0.000 0.000 0.240 583 I C 2.644 178.791 176.117 0.050 0.000 1.084 583 I CA 1.211 62.535 61.300 0.040 0.000 1.365 583 I CB -1.328 36.695 38.000 0.038 0.000 1.064 583 I HN 0.359 nan 8.210 nan 0.000 0.410 584 C N 1.234 120.555 119.300 0.035 0.000 2.435 584 C HA -0.064 4.396 4.460 -0.000 0.000 0.279 584 C C 2.213 177.222 174.990 0.032 0.000 1.321 584 C CA 0.531 59.569 59.018 0.035 0.000 1.752 584 C CB -1.195 26.562 27.740 0.028 0.000 1.959 584 C HN 0.529 nan 8.230 nan 0.000 0.500 585 N N 0.738 119.455 118.700 0.028 0.000 2.336 585 N HA 0.003 4.743 4.740 -0.000 0.000 0.189 585 N C 0.595 176.124 175.510 0.033 0.000 1.113 585 N CA 0.376 53.442 53.050 0.026 0.000 0.858 585 N CB -0.080 38.419 38.487 0.019 0.000 0.970 585 N HN 0.406 nan 8.380 nan 0.000 0.471 586 S N -0.037 115.690 115.700 0.046 0.000 3.682 586 S HA -0.189 4.281 4.470 -0.000 0.000 0.354 586 S C 0.331 174.965 174.600 0.057 0.000 1.034 586 S CA 0.427 58.663 58.200 0.059 0.000 1.084 586 S CB -1.806 61.422 63.200 0.047 0.000 0.903 586 S HN 0.452 nan 8.310 nan 0.000 0.470 587 S N 0.244 115.975 115.700 0.052 0.000 2.568 587 S HA 0.297 4.767 4.470 -0.000 0.000 0.282 587 S C 1.315 175.954 174.600 0.066 0.000 1.338 587 S CA 0.039 58.266 58.200 0.044 0.000 1.045 587 S CB 0.703 63.918 63.200 0.026 0.000 0.873 587 S HN 0.510 nan 8.310 nan 0.000 0.516 588 S N 2.014 117.744 115.700 0.050 0.000 2.561 588 S HA 0.044 4.514 4.470 -0.000 0.000 0.225 588 S C 0.606 175.240 174.600 0.056 0.000 0.977 588 S CA 0.049 58.282 58.200 0.056 0.000 0.926 588 S CB -0.153 63.067 63.200 0.034 0.000 0.769 588 S HN 0.805 nan 8.310 nan 0.000 0.533 589 E N 2.453 122.677 120.200 0.039 0.000 2.324 589 E HA 0.044 4.394 4.350 -0.000 0.000 0.271 589 E C -0.456 176.155 176.600 0.019 0.000 1.028 589 E CA -0.184 56.229 56.400 0.021 0.000 0.890 589 E CB 0.410 30.113 29.700 0.005 0.000 1.004 589 E HN 0.041 nan 8.360 nan 0.000 0.431 590 K N 4.741 125.152 120.400 0.018 0.000 2.144 590 K HA 0.333 4.653 4.320 -0.000 0.000 0.270 590 K C -2.344 174.218 176.600 -0.064 0.000 1.005 590 K CA -2.024 54.265 56.287 0.003 0.000 0.932 590 K CB 0.559 33.087 32.500 0.048 0.000 1.021 590 K HN 0.405 nan 8.250 nan 0.000 0.462 591 P HA -0.023 nan 4.420 nan 0.000 0.267 591 P C -0.181 177.077 177.300 -0.070 0.000 1.200 591 P CA 0.085 63.117 63.100 -0.114 0.000 0.772 591 P CB 0.288 31.895 31.700 -0.155 0.000 0.855 592 T N -1.511 113.011 114.554 -0.054 0.000 2.899 592 T HA 0.157 4.507 4.350 -0.000 0.000 0.284 592 T C 1.336 176.000 174.700 -0.060 0.000 1.004 592 T CA -0.735 61.336 62.100 -0.047 0.000 1.043 592 T CB 0.368 69.216 68.868 -0.033 0.000 1.013 592 T HN 0.021 nan 8.240 nan 0.000 0.518 593 V N 1.529 121.404 119.914 -0.066 0.000 2.278 593 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 593 V C 3.030 179.091 176.094 -0.054 0.000 1.062 593 V CA 2.538 64.790 62.300 -0.081 0.000 1.038 593 V CB -0.996 30.782 31.823 -0.073 0.000 0.646 593 V HN 1.057 nan 8.190 nan 0.000 0.447 594 Q N -0.714 119.067 119.800 -0.032 0.000 2.084 594 Q HA -0.290 4.050 4.340 -0.000 0.000 0.202 594 Q C 2.305 178.307 176.000 0.004 0.000 0.978 594 Q CA 2.088 57.885 55.803 -0.011 0.000 0.844 594 Q CB -0.096 28.636 28.738 -0.009 0.000 0.898 594 Q HN 0.726 nan 8.270 nan 0.000 0.426 595 Q N 0.016 119.814 119.800 -0.003 0.000 2.084 595 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 595 Q C 2.167 178.195 176.000 0.047 0.000 0.978 595 Q CA 1.419 57.230 55.803 0.014 0.000 0.844 595 Q CB -0.000 28.736 28.738 -0.004 0.000 0.898 595 Q HN 0.419 nan 8.270 nan 0.000 0.426 596 L N 0.269 121.502 121.223 0.016 0.000 2.217 596 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 596 L C 2.328 179.270 176.870 0.120 0.000 1.107 596 L CA 0.895 55.759 54.840 0.040 0.000 0.783 596 L CB -0.324 41.626 42.059 -0.182 0.000 0.919 596 L HN 0.322 nan 8.230 nan 0.000 0.442 597 Q N -0.132 119.707 119.800 0.065 0.000 2.084 597 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 597 Q C 2.265 178.385 176.000 0.199 0.000 0.978 597 Q CA 1.153 57.036 55.803 0.133 0.000 0.844 597 Q CB 0.060 28.835 28.738 0.062 0.000 0.898 597 Q HN 0.401 nan 8.270 nan 0.000 0.426 598 I N 0.654 121.301 120.570 0.128 0.000 2.226 598 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 598 I C 2.302 178.497 176.117 0.130 0.000 1.100 598 I CA 0.863 62.225 61.300 0.102 0.000 1.374 598 I CB -1.090 36.944 38.000 0.056 0.000 1.057 598 I HN 0.262 nan 8.210 nan 0.000 0.413 599 L N 0.642 121.976 121.223 0.185 0.000 2.042 599 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 599 L C 2.437 179.472 176.870 0.274 0.000 1.076 599 L CA 1.834 56.803 54.840 0.215 0.000 0.749 599 L CB -0.952 41.276 42.059 0.281 0.000 0.893 599 L HN 0.417 nan 8.230 nan 0.000 0.432 600 W N 0.823 122.256 121.300 0.222 0.000 2.335 600 W HA -0.304 4.356 4.660 -0.001 0.000 0.311 600 W C 2.469 179.020 176.519 0.054 0.000 1.213 600 W CA 2.071 59.528 57.345 0.187 0.000 1.274 600 W CB -0.144 29.466 29.460 0.250 0.000 1.148 600 W HN 0.277 nan 8.180 nan 0.000 0.498 601 K N 0.676 121.081 120.400 0.009 0.000 2.032 601 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 601 K C 2.203 178.698 176.600 -0.174 0.000 1.048 601 K CA 2.035 58.237 56.287 -0.141 0.000 0.927 601 K CB -0.574 31.923 32.500 -0.006 0.000 0.712 601 K HN 0.096 nan 8.250 nan 0.000 0.441 602 A N 1.977 124.748 122.820 -0.082 0.000 1.908 602 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 602 A C 2.078 179.592 177.584 -0.118 0.000 1.181 602 A CA 1.790 53.779 52.037 -0.080 0.000 0.627 602 A CB -0.790 18.189 19.000 -0.036 0.000 0.818 602 A HN 0.628 nan 8.150 nan 0.000 0.445 603 I N -4.404 116.076 120.570 -0.150 0.000 3.564 603 I HA 0.066 4.236 4.170 -0.000 0.000 0.294 603 I C 0.831 176.855 176.117 -0.154 0.000 1.289 603 I CA 0.845 62.067 61.300 -0.130 0.000 1.325 603 I CB -0.223 37.731 38.000 -0.076 0.000 1.039 603 I HN 0.112 nan 8.210 nan 0.000 0.474 604 N N 1.612 120.099 118.700 -0.355 0.000 2.268 604 N HA 0.116 4.856 4.740 -0.000 0.000 0.204 604 N C 0.799 176.204 175.510 -0.176 0.000 1.124 604 N CA 0.206 53.030 53.050 -0.377 0.000 0.838 604 N CB 0.427 38.489 38.487 -0.708 0.000 0.994 604 N HN 0.583 nan 8.380 nan 0.000 0.489 605 C N 0.610 119.835 119.300 -0.124 0.000 2.640 605 C HA 0.465 4.925 4.460 -0.000 0.000 0.330 605 C C -2.122 172.836 174.990 -0.053 0.000 1.416 605 C CA -1.503 57.465 59.018 -0.084 0.000 2.396 605 C CB -0.356 27.337 27.740 -0.079 0.000 2.330 605 C HN 0.094 nan 8.230 nan 0.000 0.704 606 P HA 0.142 nan 4.420 nan 0.000 0.266 606 P C 0.485 177.774 177.300 -0.018 0.000 1.195 606 P CA 0.370 63.455 63.100 -0.025 0.000 0.768 606 P CB 0.287 31.974 31.700 -0.021 0.000 0.838 607 E N 1.175 121.368 120.200 -0.011 0.000 2.160 607 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 607 E C 1.217 177.827 176.600 0.018 0.000 0.991 607 E CA 1.264 57.660 56.400 -0.006 0.000 0.810 607 E CB -0.168 29.524 29.700 -0.013 0.000 0.742 607 E HN 0.579 nan 8.360 nan 0.000 0.466 608 D N 0.699 121.110 120.400 0.019 0.000 2.218 608 D HA -0.137 4.502 4.640 -0.000 0.000 0.204 608 D C 1.626 177.967 176.300 0.068 0.000 0.976 608 D CA 0.925 54.951 54.000 0.042 0.000 0.853 608 D CB 0.099 40.914 40.800 0.026 0.000 0.939 608 D HN 0.370 nan 8.370 nan 0.000 0.481 609 I N -3.415 117.168 120.570 0.020 0.000 4.050 609 I HA 0.255 4.425 4.170 -0.000 0.000 0.327 609 I C 1.211 177.270 176.117 -0.097 0.000 1.473 609 I CA -0.302 60.976 61.300 -0.036 0.000 1.124 609 I CB 0.640 38.605 38.000 -0.058 0.000 1.129 609 I HN -0.177 nan 8.210 nan 0.000 0.428 610 V N 1.664 121.558 119.914 -0.034 0.000 3.129 610 V HA -0.150 3.969 4.120 -0.000 0.000 0.259 610 V C 2.259 178.315 176.094 -0.064 0.000 1.116 610 V CA 1.615 63.880 62.300 -0.058 0.000 1.127 610 V CB -0.418 31.385 31.823 -0.033 0.000 0.742 610 V HN 0.658 nan 8.190 nan 0.000 0.474 611 F N 1.822 121.739 119.950 -0.055 0.000 2.161 611 F HA 0.020 4.546 4.527 -0.001 0.000 0.300 611 F C -0.285 175.486 175.800 -0.049 0.000 1.089 611 F CA 1.421 59.386 58.000 -0.059 0.000 1.282 611 F CB -2.595 36.371 39.000 -0.057 0.000 1.010 611 F HN 0.283 nan 8.300 nan 0.000 0.485 612 P HA -0.125 nan 4.420 nan 0.000 0.216 612 P C 1.819 179.036 177.300 -0.138 0.000 1.153 612 P CA 2.529 65.430 63.100 -0.332 0.000 0.848 612 P CB -0.285 31.159 31.700 -0.427 0.000 0.787 613 A N -0.587 122.152 122.820 -0.136 0.000 1.933 613 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 613 A C 2.209 179.766 177.584 -0.045 0.000 1.175 613 A CA 1.319 53.311 52.037 -0.074 0.000 0.628 613 A CB -1.667 17.287 19.000 -0.076 0.000 0.814 613 A HN 0.107 nan 8.150 nan 0.000 0.444 614 L N -0.673 120.526 121.223 -0.040 0.000 2.046 614 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 614 L C 2.334 179.196 176.870 -0.013 0.000 1.077 614 L CA 1.578 56.398 54.840 -0.033 0.000 0.747 614 L CB -0.558 41.486 42.059 -0.026 0.000 0.896 614 L HN 0.330 nan 8.230 nan 0.000 0.432 615 D N 0.423 120.835 120.400 0.019 0.000 2.117 615 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 615 D C 2.233 178.546 176.300 0.023 0.000 0.987 615 D CA 1.141 55.161 54.000 0.033 0.000 0.829 615 D CB 0.015 40.856 40.800 0.069 0.000 0.961 615 D HN 0.263 nan 8.370 nan 0.000 0.460 616 I N 0.226 120.801 120.570 0.008 0.000 2.208 616 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 616 I C 2.409 178.541 176.117 0.025 0.000 1.097 616 I CA 0.531 61.840 61.300 0.016 0.000 1.363 616 I CB -0.213 37.791 38.000 0.007 0.000 1.051 616 I HN 0.082 nan 8.210 nan 0.000 0.413 617 L N 0.930 122.157 121.223 0.008 0.000 2.017 617 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 617 L C 2.662 179.547 176.870 0.025 0.000 1.073 617 L CA 1.738 56.578 54.840 -0.001 0.000 0.745 617 L CB -0.739 41.294 42.059 -0.043 0.000 0.894 617 L HN 0.117 nan 8.230 nan 0.000 0.432 618 R N -0.092 120.419 120.500 0.019 0.000 2.096 618 R HA -0.192 4.148 4.340 -0.000 0.000 0.240 618 R C 2.304 178.653 176.300 0.082 0.000 1.139 618 R CA 2.280 58.405 56.100 0.041 0.000 0.952 618 R CB -0.904 29.408 30.300 0.020 0.000 0.854 618 R HN 0.511 nan 8.270 nan 0.000 0.436 619 L N 0.316 121.583 121.223 0.074 0.000 2.056 619 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 619 L C 2.403 179.330 176.870 0.094 0.000 1.078 619 L CA 1.467 56.358 54.840 0.086 0.000 0.749 619 L CB -0.122 41.978 42.059 0.069 0.000 0.901 619 L HN 0.176 nan 8.230 nan 0.000 0.433 620 S N -0.543 115.208 115.700 0.086 0.000 2.436 620 S HA -0.078 4.392 4.470 -0.000 0.000 0.228 620 S C 1.733 176.415 174.600 0.137 0.000 1.014 620 S CA 0.458 58.718 58.200 0.100 0.000 0.950 620 S CB -0.062 63.191 63.200 0.088 0.000 0.784 620 S HN 0.248 nan 8.310 nan 0.000 0.504 621 I N 2.114 122.756 120.570 0.120 0.000 2.756 621 I HA -0.072 4.098 4.170 -0.000 0.000 0.262 621 I C 1.598 177.794 176.117 0.132 0.000 1.225 621 I CA 1.163 62.538 61.300 0.125 0.000 1.472 621 I CB -0.180 37.886 38.000 0.110 0.000 1.094 621 I HN 0.084 nan 8.210 nan 0.000 0.454 622 K N -0.805 119.677 120.400 0.136 0.000 2.288 622 K HA -0.109 4.211 4.320 -0.000 0.000 0.201 622 K C 0.895 177.560 176.600 0.109 0.000 1.048 622 K CA 0.292 56.649 56.287 0.118 0.000 0.956 622 K CB -0.265 32.300 32.500 0.110 0.000 0.746 622 K HN 0.326 nan 8.250 nan 0.000 0.461 623 H N 1.461 120.562 119.070 0.052 0.000 2.848 623 H HA 0.025 4.582 4.556 0.001 0.000 0.317 623 H C -2.030 173.314 175.328 0.026 0.000 1.046 623 H CA -1.708 54.362 56.048 0.037 0.000 1.470 623 H CB 1.407 31.192 29.762 0.038 0.000 1.483 623 H HN -0.132 nan 8.280 nan 0.000 0.548 624 P HA -0.163 nan 4.420 nan 0.000 0.217 624 P C 1.494 178.827 177.300 0.055 0.000 1.151 624 P CA 1.500 64.550 63.100 -0.084 0.000 0.849 624 P CB 0.313 31.909 31.700 -0.173 0.000 0.787 625 S N -1.030 114.824 115.700 0.255 0.000 2.368 625 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 625 S C 1.960 176.609 174.600 0.083 0.000 1.029 625 S CA 1.225 59.532 58.200 0.179 0.000 0.988 625 S CB -1.041 62.286 63.200 0.212 0.000 0.838 625 S HN -0.019 nan 8.310 nan 0.000 0.462 626 V N 2.753 122.766 119.914 0.164 0.000 2.379 626 V HA -0.112 4.008 4.120 -0.000 0.000 0.245 626 V C 2.365 178.521 176.094 0.104 0.000 1.044 626 V CA 1.341 63.709 62.300 0.114 0.000 1.036 626 V CB -0.753 31.185 31.823 0.192 0.000 0.664 626 V HN 0.522 nan 8.190 nan 0.000 0.453 627 N N 0.513 119.268 118.700 0.092 0.000 2.069 627 N HA -0.235 4.505 4.740 -0.000 0.000 0.191 627 N C 1.873 177.370 175.510 -0.022 0.000 1.031 627 N CA 2.113 55.187 53.050 0.039 0.000 0.852 627 N CB 0.020 38.531 38.487 0.039 0.000 1.018 627 N HN 0.630 nan 8.380 nan 0.000 0.423 628 E N 0.210 120.389 120.200 -0.034 0.000 2.072 628 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 628 E C 1.765 178.284 176.600 -0.136 0.000 0.985 628 E CA 0.852 57.211 56.400 -0.069 0.000 0.801 628 E CB -0.206 29.461 29.700 -0.054 0.000 0.750 628 E HN 0.418 nan 8.360 nan 0.000 0.452 629 N N 0.274 118.850 118.700 -0.207 0.000 2.036 629 N HA -0.196 4.543 4.740 -0.000 0.000 0.195 629 N C 1.393 176.606 175.510 -0.495 0.000 1.037 629 N CA 1.506 54.318 53.050 -0.396 0.000 0.855 629 N CB -0.115 38.013 38.487 -0.599 0.000 1.033 629 N HN 0.011 nan 8.380 nan 0.000 0.423 630 F N -0.717 119.032 119.950 -0.335 0.000 2.416 630 F HA 0.179 4.705 4.527 -0.001 0.000 0.296 630 F C 1.879 177.393 175.800 -0.476 0.000 1.099 630 F CA 0.282 57.926 58.000 -0.593 0.000 1.427 630 F CB -0.034 38.279 39.000 -1.145 0.000 1.079 630 F HN 0.180 nan 8.300 nan 0.000 0.536 631 C N -0.293 118.931 119.300 -0.128 0.000 3.183 631 C HA 0.218 4.678 4.460 -0.000 0.000 0.285 631 C C 0.789 175.773 174.990 -0.011 0.000 1.313 631 C CA -0.802 58.207 59.018 -0.016 0.000 1.711 631 C CB -2.170 25.575 27.740 0.008 0.000 2.135 631 C HN 0.399 nan 8.230 nan 0.000 0.651 632 N N 1.443 120.113 118.700 -0.051 0.000 2.344 632 N HA -0.048 4.692 4.740 -0.000 0.000 0.236 632 N C 0.715 176.211 175.510 -0.023 0.000 1.279 632 N CA 0.199 53.223 53.050 -0.044 0.000 0.882 632 N CB 0.475 38.921 38.487 -0.068 0.000 1.110 632 N HN 0.367 nan 8.380 nan 0.000 0.436 633 E N 0.112 120.300 120.200 -0.019 0.000 2.097 633 E HA -0.335 4.015 4.350 -0.000 0.000 0.196 633 E C 1.998 178.594 176.600 -0.007 0.000 1.000 633 E CA 2.426 58.821 56.400 -0.007 0.000 0.804 633 E CB -0.163 29.531 29.700 -0.010 0.000 0.740 633 E HN 0.748 nan 8.360 nan 0.000 0.454 634 K N 0.587 120.974 120.400 -0.022 0.000 2.167 634 K HA -0.069 4.251 4.320 -0.000 0.000 0.203 634 K C 1.630 178.215 176.600 -0.024 0.000 1.052 634 K CA 1.549 57.822 56.287 -0.023 0.000 0.956 634 K CB -0.254 32.226 32.500 -0.034 0.000 0.735 634 K HN 0.230 nan 8.250 nan 0.000 0.451 635 E N -1.298 118.880 120.200 -0.037 0.000 2.490 635 E HA 0.141 4.491 4.350 -0.000 0.000 0.209 635 E C 2.131 178.733 176.600 0.004 0.000 0.971 635 E CA 0.272 56.642 56.400 -0.050 0.000 0.988 635 E CB 0.822 30.450 29.700 -0.121 0.000 1.029 635 E HN 0.492 nan 8.360 nan 0.000 0.496 636 G N 1.529 110.353 108.800 0.040 0.000 2.432 636 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.219 636 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.219 636 G C 1.646 176.663 174.900 0.194 0.000 1.135 636 G CA 0.865 46.046 45.100 0.136 0.000 0.767 636 G HN 0.315 nan 8.290 nan 0.000 0.550 637 A N 0.274 123.166 122.820 0.120 0.000 1.978 637 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 637 A C 2.253 179.928 177.584 0.153 0.000 1.170 637 A CA 2.064 54.174 52.037 0.121 0.000 0.636 637 A CB -0.451 18.596 19.000 0.079 0.000 0.810 637 A HN 0.492 nan 8.150 nan 0.000 0.448 638 Q N -1.778 118.107 119.800 0.141 0.000 2.084 638 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 638 Q C 1.813 178.004 176.000 0.318 0.000 0.978 638 Q CA 1.805 57.711 55.803 0.172 0.000 0.844 638 Q CB -0.274 28.494 28.738 0.049 0.000 0.898 638 Q HN 0.656 nan 8.270 nan 0.000 0.426 639 F N 0.913 120.945 119.950 0.137 0.000 2.084 639 F HA -0.191 4.336 4.527 0.001 0.000 0.296 639 F C 2.463 178.438 175.800 0.291 0.000 1.111 639 F CA 1.929 60.082 58.000 0.254 0.000 1.224 639 F CB -0.753 38.359 39.000 0.187 0.000 0.991 639 F HN 0.197 nan 8.300 nan 0.000 0.471 640 S N -0.161 115.657 115.700 0.197 0.000 2.383 640 S HA -0.197 4.273 4.470 -0.000 0.000 0.227 640 S C 2.249 176.928 174.600 0.131 0.000 1.026 640 S CA 1.201 59.500 58.200 0.165 0.000 0.981 640 S CB -1.402 61.937 63.200 0.230 0.000 0.818 640 S HN 0.565 nan 8.310 nan 0.000 0.472 641 S N 1.659 117.437 115.700 0.131 0.000 2.382 641 S HA -0.235 4.235 4.470 -0.000 0.000 0.228 641 S C 1.858 176.509 174.600 0.085 0.000 1.027 641 S CA 1.371 59.626 58.200 0.092 0.000 0.991 641 S CB -1.041 62.226 63.200 0.112 0.000 0.823 641 S HN 0.737 nan 8.310 nan 0.000 0.469 642 H N 1.888 120.992 119.070 0.057 0.000 2.293 642 H HA 0.139 4.694 4.556 -0.001 0.000 0.300 642 H C 1.903 177.173 175.328 -0.096 0.000 1.082 642 H CA 1.980 58.038 56.048 0.016 0.000 1.308 642 H CB -0.587 29.244 29.762 0.114 0.000 1.375 642 H HN 0.351 nan 8.280 nan 0.000 0.495 643 L N -0.274 120.774 121.223 -0.291 0.000 2.083 643 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 643 L C 2.478 179.237 176.870 -0.185 0.000 1.083 643 L CA 1.133 55.721 54.840 -0.419 0.000 0.752 643 L CB -0.344 41.255 42.059 -0.765 0.000 0.899 643 L HN 0.349 nan 8.230 nan 0.000 0.433 644 I N -0.027 120.521 120.570 -0.037 0.000 2.361 644 I HA -0.299 3.871 4.170 -0.000 0.000 0.251 644 I C 1.931 177.907 176.117 -0.234 0.000 1.133 644 I CA 1.390 62.604 61.300 -0.144 0.000 1.413 644 I CB -0.367 37.480 38.000 -0.255 0.000 1.073 644 I HN 0.343 nan 8.210 nan 0.000 0.424 645 N N 0.565 119.156 118.700 -0.183 0.000 2.223 645 N HA -0.127 4.613 4.740 -0.000 0.000 0.185 645 N C 1.544 176.971 175.510 -0.139 0.000 1.016 645 N CA 0.848 53.816 53.050 -0.137 0.000 0.863 645 N CB -0.032 38.387 38.487 -0.112 0.000 0.983 645 N HN 0.309 nan 8.380 nan 0.000 0.429 646 L N 0.423 121.523 121.223 -0.205 0.000 2.599 646 L HA 0.051 4.391 4.340 -0.000 0.000 0.230 646 L C 1.015 177.837 176.870 -0.080 0.000 1.141 646 L CA 0.287 55.028 54.840 -0.165 0.000 0.877 646 L CB 0.020 41.931 42.059 -0.247 0.000 1.009 646 L HN 0.234 nan 8.230 nan 0.000 0.447 647 L N -0.866 120.333 121.223 -0.041 0.000 2.667 647 L HA 0.122 4.462 4.340 -0.000 0.000 0.232 647 L C 0.932 177.861 176.870 0.098 0.000 1.138 647 L CA -0.261 54.603 54.840 0.040 0.000 0.921 647 L CB -0.215 41.896 42.059 0.086 0.000 1.180 647 L HN 0.250 nan 8.230 nan 0.000 0.487 648 N N 1.798 120.541 118.700 0.073 0.000 2.412 648 N HA -0.037 4.703 4.740 -0.000 0.000 0.258 648 N C -1.708 173.834 175.510 0.054 0.000 1.236 648 N CA -0.871 52.231 53.050 0.087 0.000 0.882 648 N CB 1.564 40.081 38.487 0.050 0.000 1.066 648 N HN -0.118 nan 8.380 nan 0.000 0.465 649 P HA -0.118 nan 4.420 nan 0.000 0.217 649 P C -0.284 177.027 177.300 0.017 0.000 1.148 649 P CA 1.700 64.820 63.100 0.032 0.000 0.828 649 P CB 0.178 31.893 31.700 0.025 0.000 0.783 650 K N 0.107 120.516 120.400 0.015 0.000 3.001 650 K HA 0.387 4.707 4.320 -0.000 0.000 0.257 650 K C 0.794 177.395 176.600 0.002 0.000 1.290 650 K CA -0.429 55.862 56.287 0.006 0.000 1.252 650 K CB 0.125 32.629 32.500 0.007 0.000 1.656 650 K HN 0.080 nan 8.250 nan 0.000 0.351 651 G N 0.488 109.287 108.800 -0.003 0.000 2.735 651 G HA2 0.248 4.208 3.960 -0.000 0.000 0.301 651 G HA3 0.248 4.208 3.960 -0.000 0.000 0.301 651 G C -1.216 173.671 174.900 -0.022 0.000 1.279 651 G CA -0.694 44.397 45.100 -0.014 0.000 1.019 651 G HN 0.160 nan 8.290 nan 0.000 0.497 652 K N 0.511 120.894 120.400 -0.028 0.000 2.339 652 K HA 0.233 4.553 4.320 -0.000 0.000 0.286 652 K C -1.597 174.966 176.600 -0.063 0.000 1.050 652 K CA -1.497 54.766 56.287 -0.040 0.000 0.956 652 K CB 1.493 33.977 32.500 -0.026 0.000 0.990 652 K HN -0.002 nan 8.250 nan 0.000 0.475 653 P HA -0.185 nan 4.420 nan 0.000 0.218 653 P C 0.606 177.828 177.300 -0.131 0.000 1.148 653 P CA 1.193 64.237 63.100 -0.094 0.000 0.822 653 P CB 0.195 31.835 31.700 -0.099 0.000 0.784 654 A N -0.258 122.447 122.820 -0.192 0.000 1.908 654 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 654 A C 2.090 179.589 177.584 -0.141 0.000 1.181 654 A CA 1.985 53.858 52.037 -0.272 0.000 0.627 654 A CB -1.380 17.266 19.000 -0.590 0.000 0.818 654 A HN 0.143 nan 8.150 nan 0.000 0.445 655 N N -0.113 118.540 118.700 -0.078 0.000 2.142 655 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 655 N C 1.901 177.365 175.510 -0.077 0.000 1.023 655 N CA 1.624 54.645 53.050 -0.049 0.000 0.852 655 N CB -0.566 37.897 38.487 -0.041 0.000 0.998 655 N HN 0.677 nan 8.380 nan 0.000 0.424 656 Q N 0.200 119.960 119.800 -0.067 0.000 2.061 656 Q HA -0.122 4.217 4.340 -0.000 0.000 0.204 656 Q C 2.030 177.994 176.000 -0.059 0.000 0.984 656 Q CA 1.077 56.852 55.803 -0.047 0.000 0.846 656 Q CB -0.273 28.450 28.738 -0.025 0.000 0.902 656 Q HN 0.227 nan 8.270 nan 0.000 0.421 657 L N 0.546 121.717 121.223 -0.088 0.000 1.989 657 L HA -0.179 4.160 4.340 -0.000 0.000 0.211 657 L C 1.934 178.712 176.870 -0.154 0.000 1.071 657 L CA 1.737 56.505 54.840 -0.121 0.000 0.749 657 L CB -0.421 41.553 42.059 -0.142 0.000 0.890 657 L HN 0.204 nan 8.230 nan 0.000 0.431 658 L N -0.745 120.400 121.223 -0.130 0.000 2.156 658 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 658 L C 2.625 179.400 176.870 -0.159 0.000 1.095 658 L CA 0.896 55.659 54.840 -0.129 0.000 0.770 658 L CB -0.834 41.191 42.059 -0.057 0.000 0.914 658 L HN 0.389 nan 8.230 nan 0.000 0.439 659 A N 0.199 122.917 122.820 -0.171 0.000 1.898 659 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 659 A C 2.248 179.707 177.584 -0.209 0.000 1.181 659 A CA 1.233 53.102 52.037 -0.278 0.000 0.620 659 A CB -0.564 18.287 19.000 -0.250 0.000 0.819 659 A HN 0.327 nan 8.150 nan 0.000 0.442 660 L N -1.034 120.167 121.223 -0.037 0.000 2.017 660 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 660 L C 2.888 179.783 176.870 0.042 0.000 1.073 660 L CA 1.576 56.476 54.840 0.101 0.000 0.745 660 L CB -0.493 41.607 42.059 0.068 0.000 0.894 660 L HN 0.349 nan 8.230 nan 0.000 0.432 661 R N -0.748 119.653 120.500 -0.165 0.000 2.096 661 R HA -0.132 4.207 4.340 -0.000 0.000 0.235 661 R C 2.273 178.587 176.300 0.023 0.000 1.127 661 R CA 1.837 57.783 56.100 -0.256 0.000 0.968 661 R CB -0.663 29.302 30.300 -0.558 0.000 0.861 661 R HN 0.360 nan 8.270 nan 0.000 0.440 662 T N 0.952 115.475 114.554 -0.051 0.000 2.708 662 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 662 T C 1.448 176.186 174.700 0.064 0.000 1.037 662 T CA 1.375 63.455 62.100 -0.033 0.000 1.146 662 T CB -0.287 68.466 68.868 -0.192 0.000 0.865 662 T HN 0.058 nan 8.240 nan 0.000 0.435 663 F N 1.308 121.307 119.950 0.082 0.000 2.126 663 F HA -0.122 4.404 4.527 -0.001 0.000 0.299 663 F C 2.870 178.814 175.800 0.240 0.000 1.096 663 F CA -0.126 57.933 58.000 0.099 0.000 1.255 663 F CB -1.431 37.614 39.000 0.076 0.000 0.997 663 F HN 0.228 nan 8.300 nan 0.000 0.479 664 C N 0.263 119.855 119.300 0.486 0.000 2.398 664 C HA -0.231 4.229 4.460 -0.000 0.000 0.276 664 C C 2.588 177.862 174.990 0.472 0.000 1.222 664 C CA 1.355 60.672 59.018 0.500 0.000 1.746 664 C CB -1.249 26.805 27.740 0.522 0.000 2.039 664 C HN 0.461 nan 8.230 nan 0.000 0.470 665 N N 0.033 118.953 118.700 0.366 0.000 2.309 665 N HA -0.090 4.650 4.740 -0.000 0.000 0.182 665 N C 1.496 177.149 175.510 0.239 0.000 1.018 665 N CA 0.986 54.202 53.050 0.276 0.000 0.876 665 N CB -0.699 37.924 38.487 0.226 0.000 0.972 665 N HN 0.530 nan 8.380 nan 0.000 0.434 666 C N 0.101 119.540 119.300 0.232 0.000 2.403 666 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 666 C C 2.229 177.258 174.990 0.064 0.000 1.248 666 C CA 0.345 59.440 59.018 0.127 0.000 1.762 666 C CB -1.564 26.233 27.740 0.094 0.000 2.014 666 C HN 0.357 nan 8.230 nan 0.000 0.486 667 F N 1.323 121.309 119.950 0.060 0.000 2.494 667 F HA -0.114 4.412 4.527 -0.002 0.000 0.298 667 F C 2.198 178.004 175.800 0.011 0.000 1.106 667 F CA 1.393 59.396 58.000 0.005 0.000 1.452 667 F CB -0.565 38.412 39.000 -0.038 0.000 1.085 667 F HN 0.238 nan 8.300 nan 0.000 0.569 668 V N -2.157 117.875 119.914 0.198 0.000 2.626 668 V HA 0.077 4.197 4.120 -0.000 0.000 0.252 668 V C 1.297 177.435 176.094 0.073 0.000 1.067 668 V CA 0.981 63.351 62.300 0.117 0.000 1.081 668 V CB -1.536 30.344 31.823 0.094 0.000 0.686 668 V HN 0.124 nan 8.190 nan 0.000 0.468 669 G N -1.288 107.548 108.800 0.060 0.000 2.412 669 G HA2 0.373 4.333 3.960 -0.000 0.000 0.318 669 G HA3 0.373 4.333 3.960 -0.000 0.000 0.318 669 G C 0.215 175.125 174.900 0.016 0.000 1.146 669 G CA 0.347 45.463 45.100 0.026 0.000 0.882 669 G HN 0.106 nan 8.290 nan 0.000 0.501 670 Q N 0.919 120.722 119.800 0.005 0.000 2.135 670 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 670 Q C 2.968 178.960 176.000 -0.014 0.000 0.981 670 Q CA 2.572 58.374 55.803 -0.001 0.000 0.856 670 Q CB -0.556 28.179 28.738 -0.005 0.000 0.902 670 Q HN 0.937 nan 8.270 nan 0.000 0.425 671 A N 0.096 122.906 122.820 -0.017 0.000 1.873 671 A HA 0.136 4.456 4.320 -0.000 0.000 0.215 671 A C 2.509 180.074 177.584 -0.030 0.000 1.186 671 A CA 1.602 53.626 52.037 -0.022 0.000 0.616 671 A CB -1.471 17.514 19.000 -0.025 0.000 0.823 671 A HN 0.667 nan 8.150 nan 0.000 0.442 672 G N -0.829 107.951 108.800 -0.034 0.000 2.446 672 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 672 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 672 G C 1.639 176.415 174.900 -0.207 0.000 1.168 672 G CA 1.200 46.255 45.100 -0.076 0.000 0.771 672 G HN 0.606 nan 8.290 nan 0.000 0.551 673 Q N 0.055 119.767 119.800 -0.147 0.000 2.061 673 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 673 Q C 2.592 178.523 176.000 -0.115 0.000 0.984 673 Q CA 1.678 57.398 55.803 -0.139 0.000 0.846 673 Q CB -0.108 28.637 28.738 0.011 0.000 0.902 673 Q HN 0.456 nan 8.270 nan 0.000 0.421 674 K N -0.030 120.333 120.400 -0.062 0.000 2.032 674 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 674 K C 1.108 177.686 176.600 -0.037 0.000 1.048 674 K CA 0.506 56.771 56.287 -0.036 0.000 0.927 674 K CB -0.345 32.143 32.500 -0.020 0.000 0.712 674 K HN 0.129 nan 8.250 nan 0.000 0.441 679 Q N 1.839 121.662 119.800 0.039 0.000 2.246 679 Q HA 0.265 4.605 4.340 -0.000 0.000 0.202 679 Q C 1.854 177.871 176.000 0.030 0.000 0.883 679 Q CA 0.299 56.117 55.803 0.024 0.000 0.952 679 Q CB 0.152 28.887 28.738 -0.005 0.000 1.078 679 Q HN 0.877 nan 8.270 nan 0.000 0.493 680 R N -0.260 120.275 120.500 0.059 0.000 2.115 680 R HA -0.080 4.260 4.340 -0.000 0.000 0.230 680 R C 1.483 177.763 176.300 -0.034 0.000 1.111 680 R CA 1.293 57.406 56.100 0.021 0.000 0.976 680 R CB -0.284 29.982 30.300 -0.056 0.000 0.870 680 R HN -0.078 nan 8.270 nan 0.000 0.445 681 E N 0.871 121.068 120.200 -0.005 0.000 2.038 681 E HA -0.185 4.164 4.350 -0.000 0.000 0.195 681 E C 2.058 178.673 176.600 0.026 0.000 1.000 681 E CA 1.455 57.853 56.400 -0.003 0.000 0.803 681 E CB -0.591 29.114 29.700 0.009 0.000 0.750 681 E HN 0.582 nan 8.360 nan 0.000 0.448 682 S N -0.696 115.035 115.700 0.052 0.000 2.356 682 S HA -0.031 4.438 4.470 -0.000 0.000 0.223 682 S C 1.100 175.810 174.600 0.183 0.000 1.032 682 S CA 0.595 58.871 58.200 0.128 0.000 1.005 682 S CB -0.343 62.902 63.200 0.076 0.000 0.867 682 S HN 0.208 nan 8.310 nan 0.000 0.449 686 H N 2.345 121.418 119.070 0.005 0.000 2.395 686 H HA 0.320 4.876 4.556 -0.000 0.000 0.299 686 H C 2.263 177.611 175.328 0.035 0.000 1.070 686 H CA 1.557 57.617 56.048 0.020 0.000 1.356 686 H CB -0.108 29.670 29.762 0.027 0.000 1.401 686 H HN 0.472 nan 8.280 nan 0.000 0.524 687 A N 1.194 124.103 122.820 0.149 0.000 1.858 687 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 687 A C 2.193 179.817 177.584 0.066 0.000 1.190 687 A CA 1.486 53.593 52.037 0.115 0.000 0.617 687 A CB -0.565 18.508 19.000 0.121 0.000 0.827 687 A HN 0.272 nan 8.150 nan 0.000 0.443 688 I N 0.453 121.041 120.570 0.030 0.000 2.248 688 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 688 I C 2.410 178.526 176.117 -0.002 0.000 1.107 688 I CA 1.838 63.138 61.300 -0.001 0.000 1.373 688 I CB -1.703 36.283 38.000 -0.023 0.000 1.055 688 I HN 0.372 nan 8.210 nan 0.000 0.418 689 E N 0.297 120.494 120.200 -0.005 0.000 2.347 689 E HA -0.045 4.305 4.350 -0.000 0.000 0.196 689 E C 2.024 178.642 176.600 0.030 0.000 1.008 689 E CA 0.310 56.707 56.400 -0.006 0.000 0.852 689 E CB -0.324 29.354 29.700 -0.036 0.000 0.783 689 E HN 0.588 nan 8.360 nan 0.000 0.505 690 L N 0.606 121.863 121.223 0.056 0.000 2.592 690 L HA 0.189 4.529 4.340 -0.000 0.000 0.227 690 L C 2.333 179.278 176.870 0.125 0.000 1.127 690 L CA 0.312 55.207 54.840 0.090 0.000 0.884 690 L CB -0.225 41.897 42.059 0.105 0.000 1.065 690 L HN 0.214 nan 8.230 nan 0.000 0.457 691 K N -0.421 120.008 120.400 0.048 0.000 2.442 691 K HA 0.016 4.336 4.320 -0.000 0.000 0.198 691 K C 0.839 177.456 176.600 0.030 0.000 1.042 691 K CA 0.313 56.567 56.287 -0.054 0.000 0.958 691 K CB -0.131 32.312 32.500 -0.095 0.000 0.766 691 K HN 0.119 nan 8.250 nan 0.000 0.474 692 S N 0.658 116.423 115.700 0.110 0.000 2.606 692 S HA 0.396 4.866 4.470 -0.000 0.000 0.257 692 S C 0.821 175.539 174.600 0.197 0.000 1.327 692 S CA -0.156 58.112 58.200 0.114 0.000 0.984 692 S CB 0.565 63.804 63.200 0.065 0.000 0.941 692 S HN 0.705 nan 8.310 nan 0.000 0.576 693 G N 1.070 109.942 108.800 0.119 0.000 2.575 693 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.267 693 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.267 693 G C 0.248 175.218 174.900 0.116 0.000 1.264 693 G CA 0.307 45.458 45.100 0.084 0.000 0.935 693 G HN 1.691 nan 8.290 nan 0.000 0.568 694 S N -1.171 114.513 115.700 -0.027 0.000 3.073 694 S HA 0.263 4.733 4.470 -0.000 0.000 0.252 694 S C 0.003 174.453 174.600 -0.250 0.000 0.953 694 S CA 0.602 58.754 58.200 -0.080 0.000 1.105 694 S CB 0.281 63.480 63.200 -0.001 0.000 1.070 694 S HN 0.990 nan 8.310 nan 0.000 0.574 695 N N 3.506 121.966 118.700 -0.399 0.000 2.400 695 N HA 0.070 4.810 4.740 -0.000 0.000 0.267 695 N C 1.108 176.363 175.510 -0.424 0.000 1.208 695 N CA 0.169 53.020 53.050 -0.331 0.000 0.951 695 N CB 0.964 39.307 38.487 -0.239 0.000 1.227 695 N HN 0.725 nan 8.380 nan 0.000 0.488 696 K N 3.583 123.860 120.400 -0.206 0.000 2.097 696 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 696 K C 0.905 177.489 176.600 -0.027 0.000 1.049 696 K CA 1.022 57.258 56.287 -0.085 0.000 0.933 696 K CB 0.045 32.539 32.500 -0.010 0.000 0.717 696 K HN 0.296 nan 8.250 nan 0.000 0.442 697 N N 1.211 119.883 118.700 -0.047 0.000 2.188 697 N HA -0.071 4.669 4.740 -0.000 0.000 0.184 697 N C 1.934 177.436 175.510 -0.014 0.000 1.018 697 N CA 1.318 54.360 53.050 -0.013 0.000 0.858 697 N CB -0.155 38.308 38.487 -0.041 0.000 0.989 697 N HN 0.280 nan 8.380 nan 0.000 0.426 698 I N 0.683 121.222 120.570 -0.052 0.000 2.252 698 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 698 I C 1.986 178.186 176.117 0.138 0.000 1.102 698 I CA 1.122 62.422 61.300 0.000 0.000 1.385 698 I CB -0.380 37.605 38.000 -0.025 0.000 1.064 698 I HN 0.248 nan 8.210 nan 0.000 0.414 699 H N 0.352 119.442 119.070 0.032 0.000 2.387 699 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 699 H C 2.412 177.784 175.328 0.073 0.000 1.090 699 H CA 1.146 57.222 56.048 0.047 0.000 1.332 699 H CB 0.111 29.896 29.762 0.039 0.000 1.386 699 H HN 0.289 nan 8.280 nan 0.000 0.516 700 I N 0.657 121.358 120.570 0.217 0.000 2.226 700 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 700 I C 2.746 179.027 176.117 0.274 0.000 1.100 700 I CA 0.837 62.268 61.300 0.217 0.000 1.374 700 I CB -0.168 37.967 38.000 0.225 0.000 1.057 700 I HN 0.287 nan 8.210 nan 0.000 0.413 701 A N 0.648 123.604 122.820 0.226 0.000 1.930 701 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 701 A C 2.284 179.991 177.584 0.205 0.000 1.175 701 A CA 1.149 53.314 52.037 0.213 0.000 0.627 701 A CB -0.727 18.238 19.000 -0.060 0.000 0.815 701 A HN 0.354 nan 8.150 nan 0.000 0.443 702 L N -0.730 120.593 121.223 0.167 0.000 2.042 702 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 702 L C 3.104 180.048 176.870 0.124 0.000 1.076 702 L CA 1.203 56.130 54.840 0.146 0.000 0.749 702 L CB -0.540 41.589 42.059 0.117 0.000 0.893 702 L HN 0.449 nan 8.230 nan 0.000 0.432 703 A N -0.618 122.267 122.820 0.110 0.000 1.933 703 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 703 A C 2.332 179.951 177.584 0.059 0.000 1.175 703 A CA 2.201 54.274 52.037 0.059 0.000 0.628 703 A CB -0.797 18.232 19.000 0.048 0.000 0.814 703 A HN 0.404 nan 8.150 nan 0.000 0.444 704 T N 0.048 114.676 114.554 0.124 0.000 2.821 704 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 704 T C 1.818 176.556 174.700 0.063 0.000 1.046 704 T CA 1.345 63.504 62.100 0.098 0.000 1.139 704 T CB -0.329 68.672 68.868 0.222 0.000 0.871 704 T HN 0.303 nan 8.240 nan 0.000 0.454 705 L N 1.732 123.040 121.223 0.142 0.000 2.012 705 L HA 0.028 4.368 4.340 -0.000 0.000 0.210 705 L C 2.643 179.581 176.870 0.114 0.000 1.073 705 L CA 1.945 56.864 54.840 0.133 0.000 0.748 705 L CB -1.091 41.114 42.059 0.243 0.000 0.891 705 L HN 0.229 nan 8.230 nan 0.000 0.431 706 A N -0.577 122.327 122.820 0.140 0.000 1.908 706 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 706 A C 2.390 180.007 177.584 0.055 0.000 1.181 706 A CA 2.127 54.248 52.037 0.139 0.000 0.627 706 A CB -1.046 17.990 19.000 0.060 0.000 0.818 706 A HN 0.574 nan 8.150 nan 0.000 0.445 707 L N -0.508 120.693 121.223 -0.037 0.000 2.046 707 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 707 L C 2.055 178.821 176.870 -0.173 0.000 1.077 707 L CA 1.909 56.690 54.840 -0.099 0.000 0.747 707 L CB -0.421 41.567 42.059 -0.118 0.000 0.896 707 L HN 0.336 nan 8.230 nan 0.000 0.432 708 N N -0.790 117.702 118.700 -0.346 0.000 2.188 708 N HA -0.202 4.538 4.740 -0.000 0.000 0.184 708 N C 1.618 176.645 175.510 -0.805 0.000 1.018 708 N CA 1.254 53.851 53.050 -0.755 0.000 0.858 708 N CB -0.464 37.247 38.487 -1.294 0.000 0.989 708 N HN 0.370 nan 8.380 nan 0.000 0.426 709 Y N 1.377 121.413 120.300 -0.441 0.000 2.181 709 Y HA -0.080 4.470 4.550 0.001 0.000 0.288 709 Y C 2.616 178.577 175.900 0.103 0.000 1.146 709 Y CA 0.986 59.054 58.100 -0.055 0.000 1.164 709 Y CB -0.554 38.011 38.460 0.174 0.000 0.982 709 Y HN 0.012 nan 8.280 nan 0.000 0.515 710 S N -0.676 115.165 115.700 0.235 0.000 2.370 710 S HA -0.180 4.290 4.470 -0.000 0.000 0.226 710 S C 2.297 177.000 174.600 0.172 0.000 1.033 710 S CA 1.330 59.658 58.200 0.215 0.000 1.011 710 S CB -0.724 62.507 63.200 0.053 0.000 0.852 710 S HN 0.222 nan 8.310 nan 0.000 0.457 711 V N 1.176 121.118 119.914 0.046 0.000 2.282 711 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 711 V C 2.485 178.643 176.094 0.107 0.000 1.057 711 V CA 1.718 64.052 62.300 0.057 0.000 1.032 711 V CB -0.950 30.848 31.823 -0.041 0.000 0.645 711 V HN 0.604 nan 8.190 nan 0.000 0.447 712 C N -0.651 118.674 119.300 0.042 0.000 2.432 712 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 712 C C 2.488 177.465 174.990 -0.021 0.000 1.249 712 C CA 0.782 59.793 59.018 -0.012 0.000 1.725 712 C CB -1.317 26.377 27.740 -0.077 0.000 2.028 712 C HN 0.542 nan 8.230 nan 0.000 0.477 713 F N 0.345 120.375 119.950 0.133 0.000 2.216 713 F HA -0.104 4.423 4.527 0.001 0.000 0.300 713 F C 2.398 178.255 175.800 0.094 0.000 1.085 713 F CA 1.964 60.024 58.000 0.100 0.000 1.326 713 F CB -1.066 37.985 39.000 0.086 0.000 1.027 713 F HN 0.368 nan 8.300 nan 0.000 0.497 714 H N 0.365 119.554 119.070 0.198 0.000 2.352 714 H HA -0.129 4.427 4.556 -0.001 0.000 0.299 714 H C 2.057 177.437 175.328 0.087 0.000 1.097 714 H CA 1.744 57.862 56.048 0.117 0.000 1.311 714 H CB -0.046 29.767 29.762 0.084 0.000 1.377 714 H HN -0.162 nan 8.280 nan 0.000 0.504 715 K N 0.436 120.817 120.400 -0.032 0.000 2.280 715 K HA 0.063 4.383 4.320 -0.000 0.000 0.202 715 K C 0.500 177.054 176.600 -0.077 0.000 1.047 715 K CA 1.187 57.419 56.287 -0.093 0.000 0.942 715 K CB -0.218 32.284 32.500 0.003 0.000 0.739 715 K HN 0.733 nan 8.250 nan 0.000 0.457 716 D N -3.106 117.281 120.400 -0.021 0.000 2.798 716 D HA 0.683 5.323 4.640 -0.000 0.000 0.308 716 D C -0.353 175.973 176.300 0.044 0.000 1.187 716 D CA -0.088 53.916 54.000 0.007 0.000 1.033 716 D CB 0.878 41.686 40.800 0.014 0.000 1.445 716 D HN 0.241 nan 8.370 nan 0.000 0.550 722 K N 1.050 121.075 120.400 -0.625 0.000 2.147 722 K HA 0.097 4.417 4.320 -0.000 0.000 0.205 722 K C 2.706 179.076 176.600 -0.383 0.000 1.049 722 K CA 1.260 57.191 56.287 -0.594 0.000 0.936 722 K CB -0.102 32.230 32.500 -0.279 0.000 0.722 722 K HN 0.309 nan 8.250 nan 0.000 0.446 723 A N 1.340 124.003 122.820 -0.262 0.000 1.933 723 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 723 A C 2.121 179.593 177.584 -0.186 0.000 1.175 723 A CA 1.445 53.375 52.037 -0.177 0.000 0.628 723 A CB -0.455 18.474 19.000 -0.119 0.000 0.814 723 A HN 0.345 nan 8.150 nan 0.000 0.444 724 Q N -1.141 118.525 119.800 -0.223 0.000 2.079 724 Q HA -0.196 4.144 4.340 -0.000 0.000 0.200 724 Q C 2.211 178.083 176.000 -0.213 0.000 0.974 724 Q CA 1.788 57.478 55.803 -0.188 0.000 0.840 724 Q CB -0.372 28.271 28.738 -0.158 0.000 0.898 724 Q HN 0.690 nan 8.270 nan 0.000 0.430 725 C N -0.088 119.012 119.300 -0.333 0.000 2.440 725 C HA -0.093 4.367 4.460 -0.000 0.000 0.278 725 C C 2.568 177.459 174.990 -0.166 0.000 1.295 725 C CA 0.699 59.564 59.018 -0.254 0.000 1.738 725 C CB -1.103 26.409 27.740 -0.381 0.000 1.987 725 C HN 0.680 nan 8.230 nan 0.000 0.492 726 L N 1.922 123.035 121.223 -0.182 0.000 2.042 726 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 726 L C 2.780 179.591 176.870 -0.097 0.000 1.076 726 L CA 2.876 57.641 54.840 -0.126 0.000 0.749 726 L CB -0.687 41.300 42.059 -0.121 0.000 0.893 726 L HN 0.532 nan 8.230 nan 0.000 0.432 727 S N -0.884 114.756 115.700 -0.099 0.000 2.382 727 S HA -0.219 4.250 4.470 -0.000 0.000 0.228 727 S C 1.976 176.536 174.600 -0.066 0.000 1.027 727 S CA 1.252 59.407 58.200 -0.075 0.000 0.991 727 S CB -1.138 62.020 63.200 -0.071 0.000 0.823 727 S HN 0.430 nan 8.310 nan 0.000 0.469 728 L N 1.690 122.869 121.223 -0.074 0.000 1.989 728 L HA 0.030 4.370 4.340 -0.000 0.000 0.211 728 L C 2.250 179.094 176.870 -0.044 0.000 1.071 728 L CA 1.648 56.455 54.840 -0.054 0.000 0.749 728 L CB -0.573 41.453 42.059 -0.055 0.000 0.890 728 L HN 0.307 nan 8.230 nan 0.000 0.431 729 I N -0.981 119.558 120.570 -0.053 0.000 2.179 729 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 729 I C 2.380 178.464 176.117 -0.056 0.000 1.088 729 I CA 1.514 62.780 61.300 -0.057 0.000 1.357 729 I CB -0.401 37.553 38.000 -0.076 0.000 1.051 729 I HN 0.247 nan 8.210 nan 0.000 0.409 730 S N -0.011 115.658 115.700 -0.051 0.000 2.368 730 S HA -0.155 4.314 4.470 -0.000 0.000 0.224 730 S C 2.032 176.615 174.600 -0.027 0.000 1.029 730 S CA 1.853 60.032 58.200 -0.034 0.000 0.988 730 S CB -0.392 62.788 63.200 -0.033 0.000 0.838 730 S HN 0.463 nan 8.310 nan 0.000 0.462 731 T N 2.614 117.147 114.554 -0.036 0.000 2.746 731 T HA 0.061 4.411 4.350 -0.000 0.000 0.267 731 T C 1.748 176.423 174.700 -0.041 0.000 1.039 731 T CA 1.034 63.113 62.100 -0.034 0.000 1.142 731 T CB -0.351 68.495 68.868 -0.037 0.000 0.866 731 T HN 0.320 nan 8.240 nan 0.000 0.444 732 I N 0.449 120.989 120.570 -0.050 0.000 2.233 732 I HA -0.067 4.103 4.170 -0.000 0.000 0.243 732 I C 2.310 178.382 176.117 -0.076 0.000 1.093 732 I CA 0.667 61.922 61.300 -0.075 0.000 1.380 732 I CB -0.351 37.608 38.000 -0.068 0.000 1.067 732 I HN 0.142 nan 8.210 nan 0.000 0.413 733 L N 1.234 122.425 121.223 -0.053 0.000 2.079 733 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 733 L C 2.473 179.364 176.870 0.037 0.000 1.081 733 L CA 1.885 56.703 54.840 -0.035 0.000 0.752 733 L CB -0.730 41.301 42.059 -0.048 0.000 0.896 733 L HN 0.271 nan 8.230 nan 0.000 0.433 734 E N -0.947 119.271 120.200 0.028 0.000 2.171 734 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 734 E C 1.773 178.389 176.600 0.026 0.000 0.997 734 E CA 2.041 58.464 56.400 0.038 0.000 0.810 734 E CB 0.067 29.773 29.700 0.010 0.000 0.738 734 E HN 0.564 nan 8.360 nan 0.000 0.467 735 V N -2.357 117.551 119.914 -0.011 0.000 3.307 735 V HA 0.197 4.317 4.120 -0.000 0.000 0.244 735 V C 1.232 177.307 176.094 -0.031 0.000 1.196 735 V CA -0.356 61.931 62.300 -0.022 0.000 1.132 735 V CB 0.306 32.102 31.823 -0.045 0.000 0.875 735 V HN -0.108 nan 8.190 nan 0.000 0.468 736 V N 3.091 122.953 119.914 -0.085 0.000 2.763 736 V HA 0.043 4.162 4.120 -0.000 0.000 0.306 736 V C 1.517 177.641 176.094 0.051 0.000 1.059 736 V CA 1.359 63.605 62.300 -0.091 0.000 1.138 736 V CB 1.147 32.873 31.823 -0.161 0.000 0.940 736 V HN 0.841 nan 8.190 nan 0.000 0.489 737 Q N 2.135 122.008 119.800 0.122 0.000 2.316 737 Q HA 0.146 4.485 4.340 -0.000 0.000 0.235 737 Q C 0.503 176.569 176.000 0.110 0.000 0.863 737 Q CA -0.182 55.689 55.803 0.114 0.000 0.939 737 Q CB 0.310 29.110 28.738 0.102 0.000 1.108 737 Q HN 0.780 nan 8.270 nan 0.000 0.522 738 D N 0.584 121.064 120.400 0.133 0.000 2.390 738 D HA 0.010 4.650 4.640 -0.000 0.000 0.249 738 D C 0.753 177.107 176.300 0.089 0.000 1.144 738 D CA -0.265 53.799 54.000 0.107 0.000 0.880 738 D CB 0.846 41.719 40.800 0.121 0.000 1.182 738 D HN 0.040 nan 8.370 nan 0.000 0.451 739 L N 3.399 124.667 121.223 0.075 0.000 2.217 739 L HA -0.025 4.315 4.340 -0.000 0.000 0.211 739 L C 2.036 178.961 176.870 0.092 0.000 1.107 739 L CA 1.240 56.122 54.840 0.070 0.000 0.783 739 L CB -1.381 40.710 42.059 0.054 0.000 0.919 739 L HN 0.637 nan 8.230 nan 0.000 0.442 740 E N 0.392 120.650 120.200 0.096 0.000 2.051 740 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 740 E C 2.248 178.949 176.600 0.168 0.000 0.991 740 E CA 1.547 58.033 56.400 0.144 0.000 0.799 740 E CB -0.061 29.710 29.700 0.119 0.000 0.748 740 E HN 0.327 nan 8.360 nan 0.000 0.449 741 A N -0.308 122.585 122.820 0.123 0.000 1.883 741 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 741 A C 2.470 180.067 177.584 0.022 0.000 1.186 741 A CA 2.289 54.380 52.037 0.091 0.000 0.624 741 A CB -1.239 17.828 19.000 0.110 0.000 0.822 741 A HN 0.390 nan 8.150 nan 0.000 0.444 742 T N -0.537 114.018 114.554 0.001 0.000 2.635 742 T HA -0.203 4.146 4.350 -0.000 0.000 0.267 742 T C 1.622 176.253 174.700 -0.115 0.000 1.040 742 T CA 1.769 63.797 62.100 -0.121 0.000 1.156 742 T CB -0.506 68.281 68.868 -0.135 0.000 0.863 742 T HN 0.482 nan 8.240 nan 0.000 0.430 743 F N 2.304 122.174 119.950 -0.135 0.000 2.091 743 F HA -0.163 4.363 4.527 -0.001 0.000 0.299 743 F C 2.420 178.166 175.800 -0.089 0.000 1.103 743 F CA 1.455 59.387 58.000 -0.114 0.000 1.228 743 F CB -0.278 38.685 39.000 -0.061 0.000 0.984 743 F HN -0.033 nan 8.300 nan 0.000 0.477 744 R N -0.019 120.370 120.500 -0.185 0.000 2.115 744 R HA -0.088 4.252 4.340 -0.000 0.000 0.230 744 R C 2.290 178.434 176.300 -0.260 0.000 1.111 744 R CA 1.449 57.384 56.100 -0.276 0.000 0.976 744 R CB -0.514 29.750 30.300 -0.059 0.000 0.870 744 R HN 0.381 nan 8.270 nan 0.000 0.445 745 L N 0.450 121.553 121.223 -0.201 0.000 2.093 745 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 745 L C 2.260 178.980 176.870 -0.251 0.000 1.085 745 L CA 1.077 55.803 54.840 -0.190 0.000 0.755 745 L CB -0.297 41.665 42.059 -0.161 0.000 0.904 745 L HN 0.176 nan 8.230 nan 0.000 0.435 746 L N -1.206 119.829 121.223 -0.314 0.000 2.093 746 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 746 L C 2.477 179.120 176.870 -0.379 0.000 1.085 746 L CA 0.681 55.330 54.840 -0.318 0.000 0.755 746 L CB -0.448 41.443 42.059 -0.279 0.000 0.904 746 L HN 0.053 nan 8.230 nan 0.000 0.435 747 V N 0.045 119.681 119.914 -0.463 0.000 2.407 747 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 747 V C 2.727 178.632 176.094 -0.315 0.000 1.055 747 V CA 1.733 63.803 62.300 -0.383 0.000 1.049 747 V CB -0.791 30.741 31.823 -0.484 0.000 0.662 747 V HN 0.473 nan 8.190 nan 0.000 0.455 748 A N -0.132 122.525 122.820 -0.272 0.000 1.902 748 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 748 A C 2.154 179.607 177.584 -0.217 0.000 1.181 748 A CA 2.027 53.950 52.037 -0.191 0.000 0.623 748 A CB -0.549 18.373 19.000 -0.131 0.000 0.818 748 A HN 0.448 nan 8.150 nan 0.000 0.443 749 L N 0.129 121.194 121.223 -0.263 0.000 2.046 749 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 749 L C 2.386 179.008 176.870 -0.414 0.000 1.077 749 L CA 2.375 57.054 54.840 -0.268 0.000 0.747 749 L CB -1.106 40.817 42.059 -0.227 0.000 0.896 749 L HN 0.291 nan 8.230 nan 0.000 0.432 750 G N -1.869 106.479 108.800 -0.755 0.000 2.418 750 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.217 750 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.217 750 G C 1.429 175.831 174.900 -0.830 0.000 1.158 750 G CA 1.189 45.367 45.100 -1.536 0.000 0.771 750 G HN 0.438 nan 8.290 nan 0.000 0.545 751 T N 1.084 115.354 114.554 -0.473 0.000 2.746 751 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 751 T C 2.247 176.864 174.700 -0.138 0.000 1.039 751 T CA 1.157 63.114 62.100 -0.238 0.000 1.142 751 T CB -0.225 68.539 68.868 -0.172 0.000 0.866 751 T HN 0.130 nan 8.240 nan 0.000 0.444 752 L N 1.820 122.980 121.223 -0.106 0.000 2.083 752 L HA 0.037 4.377 4.340 -0.000 0.000 0.209 752 L C 2.057 178.939 176.870 0.021 0.000 1.083 752 L CA 1.570 56.406 54.840 -0.007 0.000 0.752 752 L CB -0.473 41.552 42.059 -0.057 0.000 0.899 752 L HN 0.487 nan 8.230 nan 0.000 0.433 753 I N -4.715 115.836 120.570 -0.032 0.000 3.783 753 I HA 0.163 4.332 4.170 -0.000 0.000 0.310 753 I C 0.870 177.034 176.117 0.080 0.000 1.274 753 I CA -0.197 61.109 61.300 0.010 0.000 1.294 753 I CB -0.342 37.642 38.000 -0.028 0.000 1.051 753 I HN -0.053 nan 8.210 nan 0.000 0.435 754 S N 2.637 118.401 115.700 0.106 0.000 2.552 754 S HA -0.021 4.448 4.470 -0.000 0.000 0.289 754 S C 0.304 175.059 174.600 0.258 0.000 1.304 754 S CA 0.387 58.700 58.200 0.188 0.000 1.063 754 S CB 0.075 63.367 63.200 0.153 0.000 0.848 754 S HN 0.544 nan 8.310 nan 0.000 0.499 755 D N 0.922 121.439 120.400 0.194 0.000 2.911 755 D HA -0.149 4.490 4.640 -0.000 0.000 0.227 755 D C -0.573 175.791 176.300 0.107 0.000 1.164 755 D CA 1.314 55.407 54.000 0.155 0.000 0.782 755 D CB -0.912 40.008 40.800 0.199 0.000 1.094 755 D HN 0.608 nan 8.370 nan 0.000 0.425 756 D N -0.716 119.744 120.400 0.101 0.000 2.402 756 D HA 0.248 4.888 4.640 -0.000 0.000 0.252 756 D C 1.145 177.476 176.300 0.052 0.000 1.294 756 D CA 0.098 54.137 54.000 0.066 0.000 0.948 756 D CB 1.047 41.888 40.800 0.068 0.000 1.202 756 D HN -0.100 nan 8.370 nan 0.000 0.561 757 S N 3.485 119.210 115.700 0.042 0.000 2.400 757 S HA -0.197 4.273 4.470 -0.000 0.000 0.232 757 S C 1.434 176.049 174.600 0.025 0.000 1.025 757 S CA 0.822 59.043 58.200 0.034 0.000 0.993 757 S CB -0.114 63.104 63.200 0.029 0.000 0.808 757 S HN 0.397 nan 8.310 nan 0.000 0.478 758 N N 2.544 121.257 118.700 0.020 0.000 2.188 758 N HA 0.163 4.902 4.740 -0.000 0.000 0.184 758 N C 1.949 177.463 175.510 0.005 0.000 1.018 758 N CA 1.438 54.495 53.050 0.011 0.000 0.858 758 N CB -0.945 37.547 38.487 0.009 0.000 0.989 758 N HN 0.612 nan 8.380 nan 0.000 0.426 759 A N 0.475 123.301 122.820 0.010 0.000 1.898 759 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 759 A C 2.416 179.999 177.584 -0.001 0.000 1.181 759 A CA 1.100 53.136 52.037 -0.001 0.000 0.620 759 A CB -0.717 18.288 19.000 0.008 0.000 0.819 759 A HN 0.087 nan 8.150 nan 0.000 0.442 760 V N -0.021 119.903 119.914 0.016 0.000 2.343 760 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 760 V C 2.756 178.856 176.094 0.011 0.000 1.051 760 V CA 2.376 64.688 62.300 0.019 0.000 1.036 760 V CB -0.735 31.111 31.823 0.038 0.000 0.654 760 V HN 0.697 nan 8.190 nan 0.000 0.451 761 Q N -0.157 119.649 119.800 0.010 0.000 2.119 761 Q HA -0.166 4.174 4.340 -0.000 0.000 0.201 761 Q C 1.933 177.931 176.000 -0.003 0.000 0.972 761 Q CA 1.680 57.486 55.803 0.005 0.000 0.847 761 Q CB -0.566 28.176 28.738 0.006 0.000 0.903 761 Q HN 0.521 nan 8.270 nan 0.000 0.433 762 L N 0.161 121.378 121.223 -0.010 0.000 2.012 762 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 762 L C 2.083 178.940 176.870 -0.022 0.000 1.073 762 L CA 2.349 57.178 54.840 -0.019 0.000 0.748 762 L CB -1.180 40.861 42.059 -0.030 0.000 0.891 762 L HN 0.243 nan 8.230 nan 0.000 0.431 763 A N -0.506 122.301 122.820 -0.022 0.000 1.902 763 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 763 A C 2.560 180.136 177.584 -0.013 0.000 1.181 763 A CA 2.593 54.616 52.037 -0.024 0.000 0.623 763 A CB -0.988 17.995 19.000 -0.028 0.000 0.818 763 A HN 0.456 nan 8.150 nan 0.000 0.443 764 K N -0.533 119.864 120.400 -0.005 0.000 2.026 764 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 764 K C 2.290 178.888 176.600 -0.004 0.000 1.048 764 K CA 2.065 58.352 56.287 -0.000 0.000 0.929 764 K CB -1.358 31.146 32.500 0.006 0.000 0.713 764 K HN 0.451 nan 8.250 nan 0.000 0.439 765 S N 0.337 116.033 115.700 -0.007 0.000 2.382 765 S HA -0.076 4.393 4.470 -0.000 0.000 0.228 765 S C 1.936 176.529 174.600 -0.011 0.000 1.027 765 S CA 1.272 59.467 58.200 -0.008 0.000 0.991 765 S CB -0.217 62.978 63.200 -0.009 0.000 0.823 765 S HN 0.393 nan 8.310 nan 0.000 0.469 766 L N 1.030 122.244 121.223 -0.015 0.000 2.291 766 L HA 0.212 4.552 4.340 -0.000 0.000 0.214 766 L C 1.399 178.260 176.870 -0.015 0.000 1.120 766 L CA 1.308 56.137 54.840 -0.018 0.000 0.799 766 L CB -0.867 41.177 42.059 -0.025 0.000 0.925 766 L HN 0.448 nan 8.230 nan 0.000 0.446 767 G N -1.754 107.039 108.800 -0.012 0.000 2.171 767 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.238 767 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.238 767 G C 0.898 175.793 174.900 -0.009 0.000 1.039 767 G CA 0.281 45.375 45.100 -0.009 0.000 0.759 767 G HN 0.170 nan 8.290 nan 0.000 0.501 768 V N 1.157 121.065 119.914 -0.011 0.000 2.392 768 V HA -0.242 3.877 4.120 -0.000 0.000 0.249 768 V C 2.927 179.023 176.094 0.002 0.000 1.059 768 V CA 2.894 65.189 62.300 -0.009 0.000 1.051 768 V CB -0.408 31.403 31.823 -0.020 0.000 0.658 768 V HN 0.797 nan 8.190 nan 0.000 0.455 769 D N -0.108 120.294 120.400 0.004 0.000 2.158 769 D HA -0.218 4.422 4.640 -0.000 0.000 0.197 769 D C 2.187 178.491 176.300 0.006 0.000 0.995 769 D CA 1.756 55.763 54.000 0.011 0.000 0.846 769 D CB -0.676 40.130 40.800 0.010 0.000 0.941 769 D HN 0.451 nan 8.370 nan 0.000 0.456 770 S N 0.051 115.749 115.700 -0.003 0.000 2.402 770 S HA -0.192 4.278 4.470 -0.000 0.000 0.229 770 S C 1.949 176.538 174.600 -0.018 0.000 1.021 770 S CA 1.466 59.658 58.200 -0.013 0.000 0.974 770 S CB -0.383 62.809 63.200 -0.014 0.000 0.800 770 S HN 0.597 nan 8.310 nan 0.000 0.484 771 Q N 0.729 120.527 119.800 -0.005 0.000 2.269 771 Q HA 0.048 4.388 4.340 -0.000 0.000 0.201 771 Q C 1.951 177.968 176.000 0.027 0.000 0.946 771 Q CA 1.285 57.089 55.803 0.002 0.000 0.877 771 Q CB -0.525 28.221 28.738 0.013 0.000 0.963 771 Q HN 0.848 nan 8.270 nan 0.000 0.472 772 I N -2.968 117.640 120.570 0.064 0.000 3.956 772 I HA 0.226 4.396 4.170 -0.000 0.000 0.333 772 I C 2.054 178.218 176.117 0.079 0.000 1.302 772 I CA -0.273 61.135 61.300 0.181 0.000 1.122 772 I CB 0.123 38.247 38.000 0.207 0.000 1.013 772 I HN -0.075 nan 8.210 nan 0.000 0.405 773 K N 3.127 123.521 120.400 -0.009 0.000 2.074 773 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 773 K C 2.147 178.698 176.600 -0.082 0.000 1.048 773 K CA 2.343 58.614 56.287 -0.027 0.000 0.926 773 K CB -0.105 32.374 32.500 -0.035 0.000 0.713 773 K HN 0.600 nan 8.250 nan 0.000 0.444 774 K N -0.617 119.658 120.400 -0.208 0.000 2.281 774 K HA -0.187 4.133 4.320 -0.000 0.000 0.203 774 K C 1.169 177.572 176.600 -0.329 0.000 1.046 774 K CA 1.500 57.606 56.287 -0.301 0.000 0.938 774 K CB -0.273 31.980 32.500 -0.412 0.000 0.737 774 K HN 0.205 nan 8.250 nan 0.000 0.458 775 Y N 1.077 121.376 120.300 -0.001 0.000 2.544 775 Y HA 0.054 4.604 4.550 0.000 0.000 0.286 775 Y C 2.648 178.551 175.900 0.005 0.000 1.141 775 Y CA 0.500 58.603 58.100 0.005 0.000 1.299 775 Y CB -0.034 38.430 38.460 0.007 0.000 1.030 775 Y HN 0.180 nan 8.280 nan 0.000 0.543 776 S N -0.855 114.900 115.700 0.093 0.000 2.481 776 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 776 S C 1.893 176.513 174.600 0.034 0.000 0.996 776 S CA 1.371 59.606 58.200 0.058 0.000 0.942 776 S CB -0.196 63.022 63.200 0.029 0.000 0.768 776 S HN 0.413 nan 8.310 nan 0.000 0.520 777 S N 0.350 116.063 115.700 0.021 0.000 2.503 777 S HA 0.235 4.705 4.470 -0.000 0.000 0.215 777 S C 0.429 175.044 174.600 0.025 0.000 1.003 777 S CA -0.208 57.998 58.200 0.010 0.000 0.910 777 S CB 0.235 63.428 63.200 -0.012 0.000 0.790 777 S HN 0.297 nan 8.310 nan 0.000 0.514 778 V N 3.172 123.117 119.914 0.052 0.000 2.509 778 V HA 0.030 4.150 4.120 -0.000 0.000 0.297 778 V C 1.398 177.522 176.094 0.050 0.000 1.014 778 V CA 0.399 62.739 62.300 0.067 0.000 1.127 778 V CB 1.017 32.918 31.823 0.130 0.000 0.925 778 V HN 0.424 nan 8.190 nan 0.000 0.480 779 S N 3.501 119.222 115.700 0.035 0.000 2.470 779 S HA 0.113 4.582 4.470 -0.000 0.000 0.222 779 S C 0.636 175.248 174.600 0.021 0.000 1.024 779 S CA 0.301 58.517 58.200 0.025 0.000 0.931 779 S CB 0.132 63.343 63.200 0.018 0.000 0.791 779 S HN 0.853 nan 8.310 nan 0.000 0.513 780 E N 1.557 121.770 120.200 0.022 0.000 2.275 780 E HA 0.410 4.760 4.350 -0.000 0.000 0.270 780 E C -2.801 173.806 176.600 0.011 0.000 0.882 780 E CA -2.367 54.040 56.400 0.011 0.000 0.758 780 E CB 1.843 31.548 29.700 0.009 0.000 1.195 780 E HN 0.209 nan 8.360 nan 0.000 0.419 781 P HA 0.117 nan 4.420 nan 0.000 0.274 781 P C 0.099 177.380 177.300 -0.033 0.000 1.237 781 P CA -0.079 62.997 63.100 -0.039 0.000 0.793 781 P CB 1.237 32.882 31.700 -0.092 0.000 0.977 782 A N 2.871 125.678 122.820 -0.022 0.000 1.972 782 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 782 A C 1.992 179.579 177.584 0.005 0.000 1.169 782 A CA 1.810 53.853 52.037 0.009 0.000 0.635 782 A CB -1.020 17.999 19.000 0.031 0.000 0.810 782 A HN 0.725 nan 8.150 nan 0.000 0.446 783 K N -0.401 119.963 120.400 -0.060 0.000 2.152 783 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 783 K C 1.552 178.076 176.600 -0.127 0.000 1.048 783 K CA 1.598 57.801 56.287 -0.140 0.000 0.933 783 K CB -0.696 31.552 32.500 -0.420 0.000 0.721 783 K HN 0.180 nan 8.250 nan 0.000 0.447 784 V N 2.513 122.409 119.914 -0.030 0.000 2.261 784 V HA -0.287 3.832 4.120 -0.000 0.000 0.246 784 V C 2.799 178.926 176.094 0.056 0.000 1.047 784 V CA 2.294 64.642 62.300 0.080 0.000 1.015 784 V CB -0.486 31.384 31.823 0.078 0.000 0.642 784 V HN 0.658 nan 8.190 nan 0.000 0.446 785 S N -0.561 115.170 115.700 0.052 0.000 2.368 785 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 785 S C 1.827 176.454 174.600 0.045 0.000 1.029 785 S CA 1.268 59.505 58.200 0.061 0.000 0.988 785 S CB -0.435 62.796 63.200 0.052 0.000 0.838 785 S HN 0.619 nan 8.310 nan 0.000 0.462 786 E N 0.690 120.911 120.200 0.034 0.000 2.051 786 E HA -0.127 4.222 4.350 -0.000 0.000 0.192 786 E C 2.440 179.118 176.600 0.130 0.000 0.991 786 E CA 1.104 57.569 56.400 0.107 0.000 0.799 786 E CB -0.848 29.018 29.700 0.276 0.000 0.748 786 E HN 0.651 nan 8.360 nan 0.000 0.449 787 C N 0.826 119.997 119.300 -0.215 0.000 2.429 787 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 787 C C 3.160 178.276 174.990 0.209 0.000 1.262 787 C CA 1.068 60.036 59.018 -0.084 0.000 1.733 787 C CB -1.159 26.436 27.740 -0.242 0.000 2.010 787 C HN 0.631 nan 8.230 nan 0.000 0.483 788 C N 1.526 120.889 119.300 0.104 0.000 2.425 788 C HA -0.034 4.426 4.460 -0.000 0.000 0.277 788 C C 2.967 178.033 174.990 0.127 0.000 1.280 788 C CA 1.191 60.279 59.018 0.116 0.000 1.744 788 C CB -1.458 26.360 27.740 0.131 0.000 1.989 788 C HN 0.651 nan 8.230 nan 0.000 0.491 789 R N -0.664 119.887 120.500 0.085 0.000 2.115 789 R HA -0.070 4.270 4.340 -0.000 0.000 0.230 789 R C 1.957 178.246 176.300 -0.019 0.000 1.111 789 R CA 1.427 57.522 56.100 -0.008 0.000 0.976 789 R CB -0.726 29.511 30.300 -0.105 0.000 0.870 789 R HN 0.507 nan 8.270 nan 0.000 0.445 790 F N 1.088 121.143 119.950 0.176 0.000 2.234 790 F HA -0.084 4.444 4.527 0.001 0.000 0.299 790 F C 2.244 178.241 175.800 0.329 0.000 1.087 790 F CA 1.000 59.137 58.000 0.228 0.000 1.340 790 F CB -0.286 38.845 39.000 0.218 0.000 1.031 790 F HN -0.098 nan 8.300 nan 0.000 0.500 791 I N -0.599 120.256 120.570 0.476 0.000 2.233 791 I HA -0.282 3.887 4.170 -0.000 0.000 0.243 791 I C 2.211 178.423 176.117 0.159 0.000 1.093 791 I CA 1.095 62.550 61.300 0.259 0.000 1.380 791 I CB -0.537 37.495 38.000 0.052 0.000 1.067 791 I HN 0.064 nan 8.210 nan 0.000 0.413 792 L N 0.480 121.776 121.223 0.121 0.000 2.131 792 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 792 L C 2.377 179.287 176.870 0.066 0.000 1.092 792 L CA 1.093 55.975 54.840 0.070 0.000 0.759 792 L CB -0.791 41.295 42.059 0.044 0.000 0.903 792 L HN 0.382 nan 8.230 nan 0.000 0.435 793 N N 0.475 119.225 118.700 0.082 0.000 2.223 793 N HA -0.154 4.586 4.740 -0.000 0.000 0.185 793 N C 1.811 177.384 175.510 0.105 0.000 1.016 793 N CA 1.220 54.316 53.050 0.077 0.000 0.863 793 N CB 0.074 38.608 38.487 0.078 0.000 0.983 793 N HN 0.363 nan 8.380 nan 0.000 0.429 794 L N 0.258 121.566 121.223 0.142 0.000 2.270 794 L HA 0.094 4.433 4.340 -0.000 0.000 0.210 794 L C 1.061 177.978 176.870 0.079 0.000 1.104 794 L CA 0.275 55.191 54.840 0.126 0.000 0.804 794 L CB -0.016 42.141 42.059 0.163 0.000 0.937 794 L HN 0.047 nan 8.230 nan 0.000 0.450 795 L N 0.000 121.262 121.223 0.065 0.000 2.949 795 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 795 L CA 0.000 54.864 54.840 0.040 0.000 0.813 795 L CB 0.000 42.077 42.059 0.030 0.000 0.961 795 L HN 0.000 nan 8.230 nan 0.000 0.502