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 2xer_1_C DATA FIRST_RESID 515 DATA SEQUENCE DPDKRRKTLV IIEKTYSLLL DVEDYERRYL LSLEEERPAL MDDRKHKICS DATA SEQUENCE MYDNLRGKLX XXXRPSDDHF VQIMCIRKGK RMVARILPFL STEQAADILM DATA SEQUENCE TTARNLPFLI KKDAQDEVLP CLLSPFSLLL YHLPSVSITS LLRQLMNLPG DATA SEQUENCE SXXXXXXXXP HLTAVLQNKF GLSLLLILLS RGEDLQXXXX XXXXXQNNQW DATA SEQUENCE TEVMFMATRE LLRIPQAALA KPISIPTNLV SLFSRYVDRQ KLNLLETKLQ 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 515 D HA 0.000 nan 4.640 nan 0.000 0.175 515 D C 0.000 176.305 176.300 0.008 0.000 2.045 515 D CA 0.000 54.006 54.000 0.009 0.000 0.868 515 D CB 0.000 40.806 40.800 0.009 0.000 0.688 516 P HA -0.080 nan 4.420 nan 0.000 0.215 516 P C 0.705 178.007 177.300 0.003 0.000 1.157 516 P CA 2.376 65.478 63.100 0.003 0.000 0.874 516 P CB -0.201 31.500 31.700 0.002 0.000 0.790 517 D N -0.141 120.263 120.400 0.006 0.000 2.183 517 D HA -0.167 4.471 4.640 -0.003 0.000 0.203 517 D C 1.725 178.031 176.300 0.011 0.000 0.969 517 D CA 1.077 55.081 54.000 0.008 0.000 0.842 517 D CB -1.098 39.707 40.800 0.009 0.000 0.957 517 D HN 0.222 nan 8.370 nan 0.000 0.484 518 K N 0.234 120.641 120.400 0.012 0.000 2.362 518 K HA -0.135 4.183 4.320 -0.003 0.000 0.200 518 K C 2.059 178.664 176.600 0.008 0.000 1.046 518 K CA 0.749 57.046 56.287 0.016 0.000 0.952 518 K CB 0.109 32.620 32.500 0.018 0.000 0.753 518 K HN 0.006 nan 8.250 nan 0.000 0.466 519 R N 1.026 121.527 120.500 0.002 0.000 2.090 519 R HA 0.070 4.409 4.340 -0.003 0.000 0.219 519 R C 2.184 178.476 176.300 -0.013 0.000 1.100 519 R CA 1.125 57.221 56.100 -0.008 0.000 0.991 519 R CB -0.424 29.871 30.300 -0.007 0.000 0.893 519 R HN 0.134 nan 8.270 nan 0.000 0.443 520 R N 0.781 121.277 120.500 -0.006 0.000 2.081 520 R HA -0.062 4.276 4.340 -0.003 0.000 0.235 520 R C 1.601 177.900 176.300 -0.003 0.000 1.131 520 R CA 1.758 57.854 56.100 -0.007 0.000 0.960 520 R CB -0.080 30.219 30.300 -0.002 0.000 0.856 520 R HN 0.187 nan 8.270 nan 0.000 0.436 521 K N -0.617 119.787 120.400 0.007 0.000 2.209 521 K HA -0.074 4.244 4.320 -0.003 0.000 0.204 521 K C 1.927 178.536 176.600 0.016 0.000 1.048 521 K CA 1.661 57.961 56.287 0.021 0.000 0.940 521 K CB -0.035 32.487 32.500 0.037 0.000 0.729 521 K HN 0.211 nan 8.250 nan 0.000 0.451 522 T N 2.011 116.557 114.554 -0.013 0.000 2.821 522 T HA -0.049 4.299 4.350 -0.003 0.000 0.267 522 T C 1.881 176.551 174.700 -0.050 0.000 1.046 522 T CA 0.882 62.947 62.100 -0.059 0.000 1.139 522 T CB -0.079 68.738 68.868 -0.085 0.000 0.871 522 T HN 0.111 nan 8.240 nan 0.000 0.454 523 L N 0.543 121.744 121.223 -0.037 0.000 2.056 523 L HA -0.066 4.272 4.340 -0.003 0.000 0.207 523 L C 2.650 179.508 176.870 -0.019 0.000 1.078 523 L CA 0.808 55.626 54.840 -0.037 0.000 0.749 523 L CB -0.673 41.364 42.059 -0.037 0.000 0.901 523 L HN 0.127 nan 8.230 nan 0.000 0.433 524 V N 0.116 120.029 119.914 -0.003 0.000 2.287 524 V HA -0.318 3.800 4.120 -0.003 0.000 0.248 524 V C 2.437 178.548 176.094 0.028 0.000 1.053 524 V CA 1.610 63.917 62.300 0.012 0.000 1.027 524 V CB -0.395 31.440 31.823 0.020 0.000 0.646 524 V HN 0.293 nan 8.190 nan 0.000 0.447 525 I N -0.424 120.169 120.570 0.038 0.000 2.286 525 I HA -0.225 3.944 4.170 -0.003 0.000 0.248 525 I C 2.348 178.497 176.117 0.054 0.000 1.115 525 I CA 1.838 63.177 61.300 0.064 0.000 1.392 525 I CB -0.905 37.159 38.000 0.106 0.000 1.065 525 I HN 0.287 nan 8.210 nan 0.000 0.418 526 I N 0.359 120.942 120.570 0.022 0.000 2.286 526 I HA -0.249 3.919 4.170 -0.003 0.000 0.248 526 I C 2.501 178.661 176.117 0.073 0.000 1.115 526 I CA 1.119 62.438 61.300 0.032 0.000 1.392 526 I CB -0.270 37.717 38.000 -0.022 0.000 1.065 526 I HN 0.219 nan 8.210 nan 0.000 0.418 527 E N 1.120 121.344 120.200 0.040 0.000 2.046 527 E HA -0.170 4.178 4.350 -0.003 0.000 0.190 527 E C 2.138 178.798 176.600 0.101 0.000 0.982 527 E CA 1.075 57.509 56.400 0.056 0.000 0.800 527 E CB -0.182 29.526 29.700 0.014 0.000 0.756 527 E HN 0.454 nan 8.360 nan 0.000 0.449 528 K N 0.174 120.618 120.400 0.074 0.000 2.063 528 K HA -0.079 4.239 4.320 -0.003 0.000 0.208 528 K C 2.201 178.846 176.600 0.075 0.000 1.048 528 K CA 1.621 57.949 56.287 0.068 0.000 0.928 528 K CB -0.151 32.381 32.500 0.054 0.000 0.713 528 K HN 0.052 nan 8.250 nan 0.000 0.442 529 T N 0.049 114.656 114.554 0.089 0.000 2.821 529 T HA -0.149 4.199 4.350 -0.003 0.000 0.267 529 T C 1.512 176.267 174.700 0.092 0.000 1.046 529 T CA 0.960 63.108 62.100 0.082 0.000 1.139 529 T CB -0.299 68.626 68.868 0.095 0.000 0.871 529 T HN 0.243 nan 8.240 nan 0.000 0.454 530 Y N 1.731 122.037 120.300 0.010 0.000 2.293 530 Y HA -0.101 4.449 4.550 -0.000 0.000 0.291 530 Y C 2.698 178.602 175.900 0.007 0.000 1.137 530 Y CA 0.872 58.978 58.100 0.009 0.000 1.202 530 Y CB -0.202 38.261 38.460 0.005 0.000 0.990 530 Y HN 0.109 nan 8.280 nan 0.000 0.537 531 S N 0.235 116.015 115.700 0.133 0.000 2.368 531 S HA -0.192 4.276 4.470 -0.003 0.000 0.225 531 S C 2.009 176.599 174.600 -0.016 0.000 1.030 531 S CA 1.590 59.828 58.200 0.062 0.000 0.999 531 S CB -0.539 62.702 63.200 0.067 0.000 0.844 531 S HN 0.423 nan 8.310 nan 0.000 0.459 532 L N 0.777 121.985 121.223 -0.026 0.000 2.046 532 L HA -0.132 4.207 4.340 -0.003 0.000 0.208 532 L C 2.423 179.212 176.870 -0.135 0.000 1.077 532 L CA 0.815 55.614 54.840 -0.068 0.000 0.747 532 L CB -0.646 41.376 42.059 -0.062 0.000 0.896 532 L HN 0.283 nan 8.230 nan 0.000 0.432 533 L N -0.169 120.958 121.223 -0.160 0.000 1.970 533 L HA -0.231 4.107 4.340 -0.003 0.000 0.212 533 L C 2.375 179.114 176.870 -0.218 0.000 1.071 533 L CA 1.825 56.535 54.840 -0.216 0.000 0.751 533 L CB -0.649 41.248 42.059 -0.270 0.000 0.889 533 L HN 0.026 nan 8.230 nan 0.000 0.432 534 L N 0.035 121.112 121.223 -0.243 0.000 2.043 534 L HA -0.269 4.070 4.340 -0.003 0.000 0.212 534 L C 2.424 179.249 176.870 -0.075 0.000 1.075 534 L CA 1.938 56.691 54.840 -0.144 0.000 0.752 534 L CB -1.415 40.592 42.059 -0.088 0.000 0.891 534 L HN 0.455 nan 8.230 nan 0.000 0.432 535 D N -0.989 119.365 120.400 -0.077 0.000 2.117 535 D HA -0.120 4.518 4.640 -0.003 0.000 0.198 535 D C 2.258 178.520 176.300 -0.063 0.000 0.982 535 D CA 1.002 54.974 54.000 -0.046 0.000 0.828 535 D CB 0.274 41.049 40.800 -0.043 0.000 0.967 535 D HN 0.141 nan 8.370 nan 0.000 0.464 536 V N 0.863 120.675 119.914 -0.171 0.000 2.379 536 V HA -0.155 3.963 4.120 -0.003 0.000 0.245 536 V C 2.284 178.287 176.094 -0.152 0.000 1.044 536 V CA 1.485 63.613 62.300 -0.287 0.000 1.036 536 V CB -0.350 31.064 31.823 -0.681 0.000 0.664 536 V HN 0.198 nan 8.190 nan 0.000 0.453 537 E N -0.098 120.046 120.200 -0.093 0.000 2.153 537 E HA -0.270 4.078 4.350 -0.003 0.000 0.194 537 E C 1.904 178.552 176.600 0.081 0.000 0.988 537 E CA 1.466 57.910 56.400 0.073 0.000 0.811 537 E CB -0.153 29.587 29.700 0.067 0.000 0.746 537 E HN 0.655 nan 8.360 nan 0.000 0.466 538 D N -0.017 120.414 120.400 0.051 0.000 2.117 538 D HA -0.208 4.430 4.640 -0.003 0.000 0.198 538 D C 1.780 178.136 176.300 0.093 0.000 0.982 538 D CA 0.852 54.888 54.000 0.060 0.000 0.828 538 D CB -0.115 40.712 40.800 0.045 0.000 0.967 538 D HN 0.178 nan 8.370 nan 0.000 0.464 539 Y N 1.136 121.436 120.300 0.000 0.000 2.181 539 Y HA -0.139 4.409 4.550 -0.004 0.000 0.288 539 Y C 2.036 177.985 175.900 0.082 0.000 1.146 539 Y CA 1.647 59.762 58.100 0.025 0.000 1.164 539 Y CB -0.048 38.399 38.460 -0.022 0.000 0.982 539 Y HN -0.068 nan 8.280 nan 0.000 0.515 540 E N 0.391 120.735 120.200 0.240 0.000 2.077 540 E HA -0.244 4.104 4.350 -0.003 0.000 0.193 540 E C 2.312 178.981 176.600 0.115 0.000 0.989 540 E CA 1.334 57.859 56.400 0.210 0.000 0.800 540 E CB -0.413 29.448 29.700 0.268 0.000 0.746 540 E HN 0.505 nan 8.360 nan 0.000 0.452 541 R N 0.788 121.335 120.500 0.078 0.000 2.073 541 R HA -0.056 4.282 4.340 -0.003 0.000 0.234 541 R C 2.422 178.718 176.300 -0.006 0.000 1.134 541 R CA 1.247 57.371 56.100 0.039 0.000 0.952 541 R CB 0.026 30.348 30.300 0.036 0.000 0.850 541 R HN 0.013 nan 8.270 nan 0.000 0.433 542 R N -0.998 119.480 120.500 -0.036 0.000 2.120 542 R HA -0.182 4.156 4.340 -0.003 0.000 0.234 542 R C 2.144 178.367 176.300 -0.129 0.000 1.123 542 R CA 1.512 57.564 56.100 -0.080 0.000 0.975 542 R CB -0.375 29.876 30.300 -0.081 0.000 0.866 542 R HN 0.343 nan 8.270 nan 0.000 0.446 543 Y N 1.494 121.609 120.300 -0.308 0.000 2.200 543 Y HA -0.128 4.420 4.550 -0.004 0.000 0.290 543 Y C 1.899 177.712 175.900 -0.144 0.000 1.137 543 Y CA 1.290 59.201 58.100 -0.316 0.000 1.163 543 Y CB -0.236 37.970 38.460 -0.424 0.000 0.988 543 Y HN -0.076 nan 8.280 nan 0.000 0.518 544 L N -0.283 120.853 121.223 -0.145 0.000 2.079 544 L HA -0.245 4.093 4.340 -0.003 0.000 0.210 544 L C 2.526 179.276 176.870 -0.201 0.000 1.081 544 L CA 1.397 56.133 54.840 -0.174 0.000 0.752 544 L CB -0.648 41.394 42.059 -0.028 0.000 0.896 544 L HN 0.341 nan 8.230 nan 0.000 0.433 545 L N -0.828 120.302 121.223 -0.155 0.000 2.141 545 L HA -0.193 4.145 4.340 -0.003 0.000 0.209 545 L C 2.725 179.495 176.870 -0.166 0.000 1.094 545 L CA 1.118 55.882 54.840 -0.126 0.000 0.763 545 L CB -0.082 41.926 42.059 -0.085 0.000 0.908 545 L HN 0.208 nan 8.230 nan 0.000 0.437 546 S N -0.719 114.836 115.700 -0.242 0.000 2.469 546 S HA -0.100 4.368 4.470 -0.003 0.000 0.238 546 S C 1.735 176.172 174.600 -0.271 0.000 0.998 546 S CA 0.869 58.922 58.200 -0.245 0.000 0.957 546 S CB -0.155 62.879 63.200 -0.276 0.000 0.764 546 S HN 0.443 nan 8.310 nan 0.000 0.514 547 L N 0.075 121.104 121.223 -0.323 0.000 2.200 547 L HA 0.176 4.514 4.340 -0.003 0.000 0.200 547 L C 2.514 179.299 176.870 -0.142 0.000 1.072 547 L CA 0.824 55.516 54.840 -0.246 0.000 0.787 547 L CB -0.479 41.412 42.059 -0.279 0.000 0.957 547 L HN 0.230 nan 8.230 nan 0.000 0.459 548 E N 0.037 120.162 120.200 -0.126 0.000 2.153 548 E HA -0.075 4.273 4.350 -0.003 0.000 0.194 548 E C 0.009 176.568 176.600 -0.068 0.000 0.988 548 E CA 0.815 57.166 56.400 -0.081 0.000 0.811 548 E CB 0.234 29.893 29.700 -0.069 0.000 0.746 548 E HN 0.401 nan 8.360 nan 0.000 0.466 549 E N 0.394 120.548 120.200 -0.077 0.000 2.308 549 E HA 0.193 4.541 4.350 -0.003 0.000 0.275 549 E C -1.088 175.473 176.600 -0.064 0.000 0.890 549 E CA -0.345 56.019 56.400 -0.059 0.000 0.754 549 E CB 1.906 31.578 29.700 -0.047 0.000 1.207 549 E HN 0.070 nan 8.360 nan 0.000 0.426 550 E N 2.067 122.237 120.200 -0.049 0.000 2.415 550 E HA 0.137 4.485 4.350 -0.003 0.000 0.262 550 E C 0.128 176.706 176.600 -0.038 0.000 1.038 550 E CA 0.437 56.811 56.400 -0.044 0.000 0.921 550 E CB 0.652 30.335 29.700 -0.029 0.000 0.950 550 E HN 0.387 nan 8.360 nan 0.000 0.438 551 R N 1.352 121.831 120.500 -0.034 0.000 2.692 551 R HA 0.457 4.795 4.340 -0.003 0.000 0.269 551 R C -2.801 173.493 176.300 -0.009 0.000 1.030 551 R CA -1.502 54.584 56.100 -0.022 0.000 0.882 551 R CB 0.163 30.446 30.300 -0.028 0.000 1.250 551 R HN 0.253 nan 8.270 nan 0.000 0.465 552 P HA 0.043 nan 4.420 nan 0.000 0.272 552 P C -0.418 176.895 177.300 0.021 0.000 1.243 552 P CA -0.310 62.796 63.100 0.010 0.000 0.803 552 P CB 0.087 31.794 31.700 0.011 0.000 0.974 553 A N 1.135 123.973 122.820 0.031 0.000 2.540 553 A HA 0.059 4.377 4.320 -0.003 0.000 0.264 553 A C 0.383 178.006 177.584 0.066 0.000 1.080 553 A CA -0.142 51.925 52.037 0.050 0.000 0.776 553 A CB -1.113 17.915 19.000 0.047 0.000 1.011 553 A HN 0.528 nan 8.150 nan 0.000 0.514 554 L N 2.796 124.072 121.223 0.089 0.000 2.483 554 L HA 0.278 4.616 4.340 -0.003 0.000 0.276 554 L C 0.427 177.404 176.870 0.178 0.000 1.213 554 L CA 0.412 55.324 54.840 0.120 0.000 0.843 554 L CB 0.537 42.663 42.059 0.113 0.000 1.107 554 L HN 0.747 nan 8.230 nan 0.000 0.487 555 M N 4.401 124.117 119.600 0.193 0.000 2.080 555 M HA 0.252 4.730 4.480 -0.003 0.000 0.350 555 M C -0.951 175.460 176.300 0.185 0.000 1.173 555 M CA -0.180 55.212 55.300 0.153 0.000 1.052 555 M CB 0.549 33.204 32.600 0.092 0.000 1.577 555 M HN 0.454 nan 8.290 nan 0.000 0.455 556 D N 2.217 122.658 120.400 0.069 0.000 2.280 556 D HA 0.244 4.882 4.640 -0.003 0.000 0.236 556 D C -0.753 175.438 176.300 -0.181 0.000 1.082 556 D CA 0.130 54.025 54.000 -0.176 0.000 0.834 556 D CB 1.091 41.794 40.800 -0.161 0.000 1.100 556 D HN 0.631 nan 8.370 nan 0.000 0.486 557 D N 2.214 122.461 120.400 -0.256 0.000 2.594 557 D HA 0.118 4.757 4.640 -0.003 0.000 0.256 557 D C 1.323 177.531 176.300 -0.154 0.000 1.393 557 D CA -0.102 53.815 54.000 -0.138 0.000 0.797 557 D CB 0.376 41.139 40.800 -0.061 0.000 1.110 557 D HN 0.171 nan 8.370 nan 0.000 0.495 558 R N 0.607 120.934 120.500 -0.287 0.000 2.103 558 R HA -0.094 4.244 4.340 -0.003 0.000 0.242 558 R C 1.995 178.205 176.300 -0.150 0.000 1.142 558 R CA 1.342 57.284 56.100 -0.263 0.000 0.960 558 R CB -0.129 29.974 30.300 -0.328 0.000 0.858 558 R HN 0.091 nan 8.270 nan 0.000 0.439 559 K N -0.558 119.776 120.400 -0.110 0.000 2.052 559 K HA -0.328 3.990 4.320 -0.003 0.000 0.215 559 K C 2.123 178.716 176.600 -0.013 0.000 1.053 559 K CA 2.339 58.595 56.287 -0.052 0.000 0.934 559 K CB -0.270 32.210 32.500 -0.032 0.000 0.717 559 K HN 0.340 nan 8.250 nan 0.000 0.450 560 H N 0.392 119.417 119.070 -0.075 0.000 2.363 560 H HA -0.007 4.547 4.556 -0.004 0.000 0.301 560 H C 1.779 177.078 175.328 -0.049 0.000 1.074 560 H CA 1.641 57.659 56.048 -0.050 0.000 1.354 560 H CB 0.228 29.962 29.762 -0.047 0.000 1.397 560 H HN 0.062 nan 8.280 nan 0.000 0.516 561 K N 0.672 120.977 120.400 -0.159 0.000 2.001 561 K HA -0.148 4.170 4.320 -0.003 0.000 0.214 561 K C 2.418 178.900 176.600 -0.197 0.000 1.050 561 K CA 1.724 57.886 56.287 -0.208 0.000 0.934 561 K CB -0.678 31.730 32.500 -0.153 0.000 0.718 561 K HN 0.435 nan 8.250 nan 0.000 0.443 562 I N 0.986 121.465 120.570 -0.151 0.000 2.163 562 I HA -0.358 3.810 4.170 -0.003 0.000 0.243 562 I C 2.640 178.739 176.117 -0.031 0.000 1.085 562 I CA 1.120 62.371 61.300 -0.082 0.000 1.347 562 I CB -0.560 37.406 38.000 -0.056 0.000 1.044 562 I HN 0.114 nan 8.210 nan 0.000 0.408 563 C N 0.139 119.401 119.300 -0.064 0.000 2.413 563 C HA -0.158 4.301 4.460 -0.003 0.000 0.276 563 C C 3.236 178.217 174.990 -0.015 0.000 1.236 563 C CA 1.351 60.360 59.018 -0.015 0.000 1.735 563 C CB -1.002 26.715 27.740 -0.038 0.000 2.031 563 C HN 0.503 nan 8.230 nan 0.000 0.474 564 S N 0.672 116.276 115.700 -0.161 0.000 2.368 564 S HA -0.173 4.295 4.470 -0.003 0.000 0.225 564 S C 1.791 176.368 174.600 -0.039 0.000 1.030 564 S CA 1.648 59.760 58.200 -0.147 0.000 0.999 564 S CB -0.351 62.676 63.200 -0.288 0.000 0.844 564 S HN 0.581 nan 8.310 nan 0.000 0.459 565 M N -0.385 119.204 119.600 -0.018 0.000 2.117 565 M HA -0.144 4.334 4.480 -0.003 0.000 0.262 565 M C 2.111 178.477 176.300 0.110 0.000 1.065 565 M CA 1.681 57.007 55.300 0.042 0.000 1.114 565 M CB -0.526 32.096 32.600 0.037 0.000 1.361 565 M HN 0.363 nan 8.290 nan 0.000 0.408 566 Y N 1.412 121.720 120.300 0.013 0.000 2.163 566 Y HA -0.237 4.311 4.550 -0.003 0.000 0.288 566 Y C 1.873 177.794 175.900 0.035 0.000 1.136 566 Y CA 1.732 59.852 58.100 0.035 0.000 1.147 566 Y CB -0.336 38.133 38.460 0.015 0.000 0.987 566 Y HN 0.201 nan 8.280 nan 0.000 0.509 567 D N -0.136 120.261 120.400 -0.006 0.000 2.309 567 D HA -0.144 4.495 4.640 -0.003 0.000 0.212 567 D C 1.363 177.604 176.300 -0.099 0.000 0.968 567 D CA 0.959 54.904 54.000 -0.092 0.000 0.882 567 D CB -0.218 40.574 40.800 -0.012 0.000 0.918 567 D HN 0.414 nan 8.370 nan 0.000 0.503 568 N N -0.620 118.064 118.700 -0.028 0.000 2.395 568 N HA 0.080 4.819 4.740 -0.003 0.000 0.175 568 N C 1.776 177.397 175.510 0.184 0.000 1.029 568 N CA 0.222 53.307 53.050 0.057 0.000 0.897 568 N CB 0.197 38.732 38.487 0.079 0.000 0.991 568 N HN 0.223 nan 8.380 nan 0.000 0.441 569 L N -0.478 120.811 121.223 0.110 0.000 2.130 569 L HA 0.147 4.485 4.340 -0.003 0.000 0.200 569 L C 0.732 177.727 176.870 0.209 0.000 1.075 569 L CA 0.662 55.656 54.840 0.256 0.000 0.768 569 L CB 0.021 42.247 42.059 0.277 0.000 0.933 569 L HN -0.019 nan 8.230 nan 0.000 0.451 570 R N 0.016 120.382 120.500 -0.223 0.000 2.875 570 R HA 0.698 5.036 4.340 -0.003 0.000 0.251 570 R C -0.368 175.728 176.300 -0.340 0.000 1.123 570 R CA -0.021 55.887 56.100 -0.320 0.000 1.064 570 R CB 1.226 31.180 30.300 -0.577 0.000 1.205 570 R HN 0.205 nan 8.270 nan 0.000 0.503 571 G N 0.776 109.442 108.800 -0.225 0.000 2.515 571 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.686 571 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.686 571 G C -0.920 173.896 174.900 -0.140 0.000 1.274 571 G CA -0.520 44.485 45.100 -0.159 0.000 0.874 571 G HN 0.653 nan 8.290 nan 0.000 0.631 572 K N -0.187 120.156 120.400 -0.094 0.000 2.179 572 K HA 0.878 5.196 4.320 -0.003 0.000 0.238 572 K C 0.099 176.639 176.600 -0.100 0.000 1.033 572 K CA -0.918 55.319 56.287 -0.083 0.000 0.926 572 K CB 1.767 34.240 32.500 -0.044 0.000 1.151 572 K HN 0.822 nan 8.250 nan 0.000 0.492 579 P HA 0.235 nan 4.420 nan 0.000 0.274 579 P C -0.906 176.399 177.300 0.007 0.000 1.246 579 P CA -0.630 62.463 63.100 -0.012 0.000 0.795 579 P CB 0.703 32.381 31.700 -0.036 0.000 1.006 580 S N -0.704 115.012 115.700 0.026 0.000 2.690 580 S HA 0.267 4.735 4.470 -0.003 0.000 0.291 580 S C 0.411 175.060 174.600 0.082 0.000 1.138 580 S CA -0.661 57.566 58.200 0.044 0.000 1.013 580 S CB 1.219 64.444 63.200 0.042 0.000 1.053 580 S HN 0.291 nan 8.310 nan 0.000 0.539 581 D N 0.928 121.381 120.400 0.089 0.000 2.178 581 D HA -0.081 4.557 4.640 -0.003 0.000 0.201 581 D C 1.295 177.710 176.300 0.192 0.000 0.980 581 D CA 1.345 55.435 54.000 0.150 0.000 0.842 581 D CB -0.537 40.343 40.800 0.133 0.000 0.948 581 D HN 0.785 nan 8.370 nan 0.000 0.472 582 D N 0.107 120.586 120.400 0.131 0.000 2.269 582 D HA -0.291 4.347 4.640 -0.003 0.000 0.191 582 D C 1.922 178.310 176.300 0.148 0.000 1.007 582 D CA 1.992 56.062 54.000 0.116 0.000 0.855 582 D CB -0.298 40.554 40.800 0.087 0.000 0.979 582 D HN 0.321 nan 8.370 nan 0.000 0.452 583 H N -1.483 117.638 119.070 0.085 0.000 2.321 583 H HA -0.186 4.368 4.556 -0.003 0.000 0.295 583 H C 2.006 177.400 175.328 0.111 0.000 1.102 583 H CA 2.366 58.461 56.048 0.079 0.000 1.266 583 H CB -0.734 29.067 29.762 0.065 0.000 1.363 583 H HN 0.325 nan 8.280 nan 0.000 0.492 584 F N 0.039 120.027 119.950 0.063 0.000 2.146 584 F HA -0.114 4.412 4.527 -0.002 0.000 0.298 584 F C 2.296 178.101 175.800 0.008 0.000 1.096 584 F CA 1.269 59.280 58.000 0.017 0.000 1.275 584 F CB -0.642 38.404 39.000 0.077 0.000 1.008 584 F HN 0.071 nan 8.300 nan 0.000 0.480 585 V N 0.680 120.654 119.914 0.099 0.000 2.469 585 V HA -0.347 3.772 4.120 -0.003 0.000 0.251 585 V C 2.223 178.294 176.094 -0.038 0.000 1.064 585 V CA 2.321 64.650 62.300 0.047 0.000 1.066 585 V CB -0.812 31.128 31.823 0.195 0.000 0.667 585 V HN 0.451 nan 8.190 nan 0.000 0.461 586 Q N -0.856 118.908 119.800 -0.060 0.000 2.224 586 Q HA -0.056 4.282 4.340 -0.003 0.000 0.203 586 Q C 2.188 178.087 176.000 -0.169 0.000 0.970 586 Q CA 1.288 57.044 55.803 -0.078 0.000 0.865 586 Q CB -0.096 28.594 28.738 -0.080 0.000 0.922 586 Q HN 0.595 nan 8.270 nan 0.000 0.445 587 I N -0.022 120.378 120.570 -0.282 0.000 2.500 587 I HA -0.160 4.009 4.170 -0.003 0.000 0.252 587 I C 1.740 177.675 176.117 -0.303 0.000 1.142 587 I CA 0.601 61.722 61.300 -0.298 0.000 1.451 587 I CB 0.024 37.814 38.000 -0.349 0.000 1.093 587 I HN 0.269 nan 8.210 nan 0.000 0.430 588 M N -0.564 118.798 119.600 -0.396 0.000 2.618 588 M HA -0.030 4.448 4.480 -0.003 0.000 0.240 588 M C 1.756 177.934 176.300 -0.202 0.000 1.123 588 M CA 0.702 55.806 55.300 -0.326 0.000 1.060 588 M CB -1.015 31.350 32.600 -0.391 0.000 1.535 588 M HN 0.331 nan 8.290 nan 0.000 0.507 589 C N -0.145 119.050 119.300 -0.175 0.000 2.673 589 C HA 0.293 4.751 4.460 -0.003 0.000 0.264 589 C C 1.410 176.317 174.990 -0.137 0.000 1.304 589 C CA -0.416 58.504 59.018 -0.163 0.000 1.727 589 C CB -0.317 27.344 27.740 -0.131 0.000 1.932 589 C HN 0.259 nan 8.230 nan 0.000 0.563 590 I N 0.759 121.251 120.570 -0.130 0.000 2.392 590 I HA 0.233 4.401 4.170 -0.003 0.000 0.295 590 I C 1.550 177.604 176.117 -0.104 0.000 0.985 590 I CA -0.378 60.857 61.300 -0.108 0.000 1.221 590 I CB 0.805 38.744 38.000 -0.102 0.000 1.366 590 I HN 0.113 nan 8.210 nan 0.000 0.467 591 R N 4.144 124.589 120.500 -0.092 0.000 2.083 591 R HA -0.198 4.141 4.340 -0.003 0.000 0.237 591 R C 1.953 178.209 176.300 -0.074 0.000 1.137 591 R CA 1.953 58.003 56.100 -0.082 0.000 0.951 591 R CB -0.043 30.213 30.300 -0.072 0.000 0.851 591 R HN 0.562 nan 8.270 nan 0.000 0.434 592 K N -0.765 119.585 120.400 -0.084 0.000 2.097 592 K HA -0.101 4.217 4.320 -0.003 0.000 0.206 592 K C 1.959 178.543 176.600 -0.027 0.000 1.049 592 K CA 1.579 57.816 56.287 -0.083 0.000 0.933 592 K CB -0.365 32.033 32.500 -0.171 0.000 0.717 592 K HN 0.318 nan 8.250 nan 0.000 0.442 593 G N 1.085 109.851 108.800 -0.056 0.000 2.421 593 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.216 593 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.216 593 G C 1.279 176.146 174.900 -0.055 0.000 1.171 593 G CA 0.925 45.992 45.100 -0.055 0.000 0.775 593 G HN 0.275 nan 8.290 nan 0.000 0.543 594 K N 0.058 120.408 120.400 -0.083 0.000 2.057 594 K HA -0.037 4.282 4.320 -0.003 0.000 0.207 594 K C 2.769 179.336 176.600 -0.056 0.000 1.049 594 K CA 1.014 57.248 56.287 -0.089 0.000 0.931 594 K CB -0.150 32.281 32.500 -0.115 0.000 0.714 594 K HN 0.175 nan 8.250 nan 0.000 0.440 595 R N 0.306 120.791 120.500 -0.024 0.000 2.096 595 R HA -0.079 4.259 4.340 -0.003 0.000 0.235 595 R C 2.372 178.705 176.300 0.055 0.000 1.127 595 R CA 1.326 57.432 56.100 0.011 0.000 0.968 595 R CB -0.237 30.088 30.300 0.043 0.000 0.861 595 R HN 0.275 nan 8.270 nan 0.000 0.440 596 M N 0.616 120.279 119.600 0.105 0.000 2.064 596 M HA -0.151 4.327 4.480 -0.003 0.000 0.260 596 M C 2.079 178.417 176.300 0.064 0.000 1.073 596 M CA 1.627 57.006 55.300 0.131 0.000 1.124 596 M CB 0.028 32.760 32.600 0.219 0.000 1.326 596 M HN -0.026 nan 8.290 nan 0.000 0.410 597 V N 1.216 121.162 119.914 0.053 0.000 2.324 597 V HA -0.312 3.806 4.120 -0.003 0.000 0.250 597 V C 2.665 178.756 176.094 -0.006 0.000 1.060 597 V CA 2.062 64.401 62.300 0.065 0.000 1.042 597 V CB -1.576 30.303 31.823 0.094 0.000 0.650 597 V HN 0.681 nan 8.190 nan 0.000 0.450 598 A N -0.290 122.495 122.820 -0.059 0.000 1.972 598 A HA -0.216 4.102 4.320 -0.003 0.000 0.219 598 A C 2.329 179.856 177.584 -0.094 0.000 1.169 598 A CA 1.842 53.802 52.037 -0.127 0.000 0.635 598 A CB -0.418 18.508 19.000 -0.122 0.000 0.810 598 A HN 0.570 nan 8.150 nan 0.000 0.446 599 R N -1.002 119.480 120.500 -0.031 0.000 2.280 599 R HA 0.317 4.655 4.340 -0.003 0.000 0.195 599 R C 1.507 177.849 176.300 0.070 0.000 0.935 599 R CA 0.477 56.573 56.100 -0.006 0.000 1.033 599 R CB -0.047 30.265 30.300 0.021 0.000 0.964 599 R HN 0.555 nan 8.270 nan 0.000 0.489 600 I N 0.265 120.892 120.570 0.095 0.000 2.494 600 I HA -0.153 4.016 4.170 -0.003 0.000 0.250 600 I C 1.826 178.027 176.117 0.140 0.000 1.112 600 I CA 0.710 62.137 61.300 0.212 0.000 1.438 600 I CB -0.143 37.957 38.000 0.167 0.000 1.111 600 I HN 0.076 nan 8.210 nan 0.000 0.431 601 L N 1.645 122.881 121.223 0.021 0.000 2.034 601 L HA -0.199 4.140 4.340 -0.003 0.000 0.217 601 L C -0.212 176.618 176.870 -0.067 0.000 1.077 601 L CA 1.827 56.653 54.840 -0.023 0.000 0.769 601 L CB -2.295 39.680 42.059 -0.139 0.000 0.890 601 L HN 0.229 nan 8.230 nan 0.000 0.435 602 P HA -0.196 nan 4.420 nan 0.000 0.219 602 P C 1.301 178.409 177.300 -0.319 0.000 1.146 602 P CA 1.675 64.593 63.100 -0.303 0.000 0.808 602 P CB -0.099 31.306 31.700 -0.491 0.000 0.779 603 F N -0.980 118.960 119.950 -0.016 0.000 2.743 603 F HA 0.148 4.673 4.527 -0.003 0.000 0.297 603 F C 1.660 177.442 175.800 -0.029 0.000 1.131 603 F CA 0.017 58.004 58.000 -0.022 0.000 1.426 603 F CB -0.609 38.376 39.000 -0.025 0.000 1.116 603 F HN -0.227 nan 8.300 nan 0.000 0.583 604 L N 0.102 121.394 121.223 0.115 0.000 2.439 604 L HA 0.276 4.614 4.340 -0.003 0.000 0.261 604 L C 1.009 177.873 176.870 -0.009 0.000 1.153 604 L CA -0.806 54.057 54.840 0.039 0.000 0.808 604 L CB 0.798 42.881 42.059 0.041 0.000 1.126 604 L HN 0.034 nan 8.230 nan 0.000 0.460 605 S N -0.167 115.493 115.700 -0.067 0.000 2.617 605 S HA 0.074 4.542 4.470 -0.003 0.000 0.259 605 S C 1.041 175.612 174.600 -0.048 0.000 1.301 605 S CA -0.359 57.802 58.200 -0.064 0.000 0.984 605 S CB 0.980 64.121 63.200 -0.099 0.000 0.954 605 S HN 0.643 nan 8.310 nan 0.000 0.572 606 T N 0.867 115.405 114.554 -0.027 0.000 2.746 606 T HA -0.099 4.249 4.350 -0.003 0.000 0.267 606 T C 1.703 176.395 174.700 -0.013 0.000 1.039 606 T CA 1.689 63.788 62.100 -0.000 0.000 1.142 606 T CB -0.473 68.401 68.868 0.011 0.000 0.866 606 T HN 0.678 nan 8.240 nan 0.000 0.444 607 E N 0.951 121.123 120.200 -0.046 0.000 2.031 607 E HA -0.161 4.187 4.350 -0.003 0.000 0.193 607 E C 2.559 179.107 176.600 -0.085 0.000 0.994 607 E CA 1.100 57.467 56.400 -0.056 0.000 0.800 607 E CB -0.129 29.528 29.700 -0.071 0.000 0.752 607 E HN 0.568 nan 8.360 nan 0.000 0.447 608 Q N 0.049 119.722 119.800 -0.213 0.000 2.096 608 Q HA -0.192 4.146 4.340 -0.003 0.000 0.204 608 Q C 2.165 178.145 176.000 -0.032 0.000 0.982 608 Q CA 1.511 57.081 55.803 -0.387 0.000 0.850 608 Q CB -0.202 28.098 28.738 -0.729 0.000 0.901 608 Q HN 0.216 nan 8.270 nan 0.000 0.422 609 A N 1.104 123.930 122.820 0.010 0.000 1.877 609 A HA -0.117 4.201 4.320 -0.003 0.000 0.216 609 A C 2.339 180.017 177.584 0.157 0.000 1.186 609 A CA 1.580 53.690 52.037 0.121 0.000 0.620 609 A CB -0.908 18.156 19.000 0.107 0.000 0.822 609 A HN 0.407 nan 8.150 nan 0.000 0.443 610 A N 0.054 122.924 122.820 0.083 0.000 1.908 610 A HA -0.254 4.064 4.320 -0.003 0.000 0.218 610 A C 1.859 179.462 177.584 0.032 0.000 1.181 610 A CA 2.362 54.429 52.037 0.050 0.000 0.627 610 A CB -0.767 18.245 19.000 0.021 0.000 0.818 610 A HN 0.557 nan 8.150 nan 0.000 0.445 611 D N -0.334 120.095 120.400 0.048 0.000 2.104 611 D HA -0.143 4.495 4.640 -0.003 0.000 0.194 611 D C 1.587 177.867 176.300 -0.034 0.000 0.994 611 D CA 1.452 55.471 54.000 0.033 0.000 0.830 611 D CB -0.257 40.615 40.800 0.119 0.000 0.959 611 D HN 0.336 nan 8.370 nan 0.000 0.452 612 I N 0.103 120.681 120.570 0.013 0.000 2.208 612 I HA -0.193 3.975 4.170 -0.003 0.000 0.245 612 I C 2.279 178.427 176.117 0.050 0.000 1.097 612 I CA 0.632 61.887 61.300 -0.075 0.000 1.363 612 I CB -0.417 37.682 38.000 0.164 0.000 1.051 612 I HN 0.153 nan 8.210 nan 0.000 0.413 613 L N -0.580 120.684 121.223 0.069 0.000 2.046 613 L HA -0.198 4.141 4.340 -0.003 0.000 0.208 613 L C 2.357 179.112 176.870 -0.191 0.000 1.077 613 L CA 1.895 56.557 54.840 -0.297 0.000 0.747 613 L CB -0.584 41.215 42.059 -0.433 0.000 0.896 613 L HN 0.169 nan 8.230 nan 0.000 0.432 614 M N -1.009 118.530 119.600 -0.102 0.000 2.065 614 M HA -0.204 4.274 4.480 -0.003 0.000 0.259 614 M C 2.169 178.447 176.300 -0.038 0.000 1.069 614 M CA 2.317 57.576 55.300 -0.067 0.000 1.110 614 M CB -1.369 31.206 32.600 -0.042 0.000 1.328 614 M HN 0.306 nan 8.290 nan 0.000 0.405 615 T N -0.092 114.429 114.554 -0.054 0.000 2.821 615 T HA -0.093 4.255 4.350 -0.003 0.000 0.267 615 T C 1.744 176.534 174.700 0.149 0.000 1.046 615 T CA 1.773 63.869 62.100 -0.006 0.000 1.139 615 T CB -0.317 68.440 68.868 -0.184 0.000 0.871 615 T HN 0.412 nan 8.240 nan 0.000 0.454 616 T N 2.055 116.722 114.554 0.189 0.000 2.708 616 T HA -0.017 4.331 4.350 -0.003 0.000 0.266 616 T C 2.441 177.237 174.700 0.161 0.000 1.037 616 T CA 1.150 63.425 62.100 0.292 0.000 1.146 616 T CB -0.568 68.501 68.868 0.336 0.000 0.865 616 T HN 0.431 nan 8.240 nan 0.000 0.435 617 A N 1.819 124.665 122.820 0.044 0.000 1.865 617 A HA -0.168 4.150 4.320 -0.003 0.000 0.217 617 A C 2.347 179.955 177.584 0.040 0.000 1.191 617 A CA 1.755 53.795 52.037 0.006 0.000 0.623 617 A CB -0.661 18.301 19.000 -0.063 0.000 0.826 617 A HN 0.382 nan 8.150 nan 0.000 0.444 618 R N -0.128 120.400 120.500 0.046 0.000 2.115 618 R HA -0.135 4.203 4.340 -0.003 0.000 0.239 618 R C 0.320 176.680 176.300 0.100 0.000 1.133 618 R CA 1.694 57.828 56.100 0.057 0.000 0.935 618 R CB -0.332 30.002 30.300 0.056 0.000 0.853 618 R HN 0.578 nan 8.270 nan 0.000 0.433 619 N N 1.053 119.843 118.700 0.150 0.000 2.558 619 N HA -0.018 4.720 4.740 -0.003 0.000 0.281 619 N C 0.649 176.301 175.510 0.237 0.000 1.219 619 N CA -0.037 53.136 53.050 0.206 0.000 0.942 619 N CB 0.885 39.518 38.487 0.244 0.000 1.241 619 N HN 0.101 nan 8.380 nan 0.000 0.511 620 L N 2.278 123.611 121.223 0.183 0.000 2.023 620 L HA 0.120 4.459 4.340 -0.003 0.000 0.205 620 L C -0.849 176.125 176.870 0.172 0.000 1.073 620 L CA 1.731 56.676 54.840 0.175 0.000 0.745 620 L CB -1.095 41.041 42.059 0.129 0.000 0.900 620 L HN -0.007 nan 8.230 nan 0.000 0.435 621 P HA -0.222 nan 4.420 nan 0.000 0.216 621 P C 1.654 179.065 177.300 0.185 0.000 1.150 621 P CA 1.510 64.713 63.100 0.172 0.000 0.843 621 P CB -0.242 31.583 31.700 0.209 0.000 0.787 622 F N 0.011 120.004 119.950 0.072 0.000 2.146 622 F HA -0.081 4.444 4.527 -0.003 0.000 0.298 622 F C 1.926 177.752 175.800 0.043 0.000 1.096 622 F CA 1.270 59.300 58.000 0.050 0.000 1.275 622 F CB -0.930 38.098 39.000 0.047 0.000 1.008 622 F HN -0.262 nan 8.300 nan 0.000 0.480 623 L N -0.155 121.040 121.223 -0.047 0.000 2.141 623 L HA -0.211 4.127 4.340 -0.003 0.000 0.209 623 L C 2.437 179.233 176.870 -0.124 0.000 1.094 623 L CA 1.010 55.760 54.840 -0.150 0.000 0.763 623 L CB -0.599 41.471 42.059 0.019 0.000 0.908 623 L HN 0.198 nan 8.230 nan 0.000 0.437 624 I N -0.101 120.454 120.570 -0.026 0.000 2.202 624 I HA -0.287 3.881 4.170 -0.003 0.000 0.242 624 I C 2.652 178.738 176.117 -0.051 0.000 1.091 624 I CA 1.056 62.358 61.300 0.003 0.000 1.368 624 I CB -0.204 37.835 38.000 0.065 0.000 1.058 624 I HN 0.172 nan 8.210 nan 0.000 0.410 625 K N 1.534 121.884 120.400 -0.083 0.000 2.103 625 K HA -0.164 4.154 4.320 -0.003 0.000 0.207 625 K C 1.854 178.366 176.600 -0.147 0.000 1.048 625 K CA 1.535 57.766 56.287 -0.093 0.000 0.930 625 K CB -0.053 32.403 32.500 -0.075 0.000 0.716 625 K HN -0.006 nan 8.250 nan 0.000 0.444 626 K N 0.375 120.621 120.400 -0.257 0.000 2.486 626 K HA -0.062 4.256 4.320 -0.003 0.000 0.194 626 K C 0.469 176.973 176.600 -0.160 0.000 1.033 626 K CA 0.888 57.025 56.287 -0.249 0.000 1.004 626 K CB 0.076 32.343 32.500 -0.387 0.000 0.798 626 K HN 0.248 nan 8.250 nan 0.000 0.495 627 D N -0.379 119.947 120.400 -0.123 0.000 2.462 627 D HA 0.197 4.836 4.640 -0.003 0.000 0.221 627 D C 1.198 177.465 176.300 -0.057 0.000 1.173 627 D CA 0.047 53.995 54.000 -0.088 0.000 0.831 627 D CB 0.446 41.198 40.800 -0.080 0.000 1.001 627 D HN 0.031 nan 8.370 nan 0.000 0.499 628 A N -0.086 122.701 122.820 -0.054 0.000 1.902 628 A HA -0.205 4.114 4.320 -0.003 0.000 0.217 628 A C 1.971 179.538 177.584 -0.030 0.000 1.181 628 A CA 1.421 53.438 52.037 -0.033 0.000 0.623 628 A CB -0.200 18.782 19.000 -0.031 0.000 0.818 628 A HN 0.232 nan 8.150 nan 0.000 0.443 629 Q N -0.033 119.744 119.800 -0.038 0.000 2.036 629 Q HA -0.024 4.314 4.340 -0.003 0.000 0.195 629 Q C 1.678 177.656 176.000 -0.035 0.000 0.971 629 Q CA 1.418 57.201 55.803 -0.033 0.000 0.826 629 Q CB -0.258 28.458 28.738 -0.035 0.000 0.896 629 Q HN 0.574 nan 8.270 nan 0.000 0.449 630 D N 1.208 121.581 120.400 -0.046 0.000 2.104 630 D HA -0.153 4.485 4.640 -0.003 0.000 0.194 630 D C -0.160 176.113 176.300 -0.045 0.000 0.994 630 D CA 1.056 55.026 54.000 -0.049 0.000 0.830 630 D CB -0.130 40.632 40.800 -0.064 0.000 0.959 630 D HN 0.306 nan 8.370 nan 0.000 0.452 631 E N -0.655 119.517 120.200 -0.047 0.000 2.297 631 E HA -0.179 4.169 4.350 -0.003 0.000 0.228 631 E C 0.719 177.287 176.600 -0.053 0.000 1.213 631 E CA 0.235 56.612 56.400 -0.039 0.000 0.712 631 E CB -1.458 28.231 29.700 -0.018 0.000 1.202 631 E HN 0.334 nan 8.360 nan 0.000 0.376 632 V N -3.469 116.396 119.914 -0.082 0.000 3.578 632 V HA 0.144 4.262 4.120 -0.003 0.000 0.290 632 V C 1.719 177.713 176.094 -0.167 0.000 1.376 632 V CA 0.217 62.459 62.300 -0.097 0.000 1.083 632 V CB -0.034 31.739 31.823 -0.083 0.000 0.911 632 V HN 0.336 nan 8.190 nan 0.000 0.433 633 L N 0.327 121.416 121.223 -0.224 0.000 2.046 633 L HA -0.009 4.329 4.340 -0.003 0.000 0.208 633 L C 0.029 176.494 176.870 -0.676 0.000 1.077 633 L CA 1.893 56.449 54.840 -0.475 0.000 0.747 633 L CB -1.584 40.188 42.059 -0.478 0.000 0.896 633 L HN 0.360 nan 8.230 nan 0.000 0.432 634 P HA -0.177 nan 4.420 nan 0.000 0.220 634 P C 1.608 178.871 177.300 -0.063 0.000 1.144 634 P CA 1.340 64.402 63.100 -0.063 0.000 0.800 634 P CB -0.375 31.353 31.700 0.047 0.000 0.772 635 C N -3.518 115.707 119.300 -0.126 0.000 2.522 635 C HA 0.170 4.628 4.460 -0.003 0.000 0.271 635 C C 2.261 177.175 174.990 -0.126 0.000 1.425 635 C CA -0.252 58.714 59.018 -0.088 0.000 1.751 635 C CB -2.173 25.522 27.740 -0.075 0.000 1.775 635 C HN 0.100 nan 8.230 nan 0.000 0.557 636 L N 0.041 121.134 121.223 -0.216 0.000 2.446 636 L HA 0.131 4.469 4.340 -0.003 0.000 0.219 636 L C 2.639 179.492 176.870 -0.027 0.000 1.116 636 L CA 0.440 55.132 54.840 -0.245 0.000 0.844 636 L CB -0.305 41.566 42.059 -0.314 0.000 0.970 636 L HN 0.415 nan 8.230 nan 0.000 0.457 637 L N -1.198 120.154 121.223 0.215 0.000 2.046 637 L HA -0.235 4.103 4.340 -0.003 0.000 0.208 637 L C 2.698 179.683 176.870 0.192 0.000 1.077 637 L CA 1.313 56.430 54.840 0.462 0.000 0.747 637 L CB -0.064 42.271 42.059 0.460 0.000 0.896 637 L HN 0.211 nan 8.230 nan 0.000 0.432 638 S N -0.253 115.492 115.700 0.075 0.000 2.353 638 S HA -0.091 4.377 4.470 -0.003 0.000 0.222 638 S C -0.396 174.197 174.600 -0.012 0.000 1.035 638 S CA 1.768 59.984 58.200 0.027 0.000 1.025 638 S CB -1.052 62.151 63.200 0.005 0.000 0.902 638 S HN 0.378 nan 8.310 nan 0.000 0.440 639 P HA -0.060 nan 4.420 nan 0.000 0.217 639 P C 0.989 178.265 177.300 -0.041 0.000 1.150 639 P CA 1.035 64.063 63.100 -0.120 0.000 0.832 639 P CB -0.281 31.266 31.700 -0.255 0.000 0.787 640 F N 0.835 120.789 119.950 0.006 0.000 2.293 640 F HA -0.063 4.462 4.527 -0.003 0.000 0.300 640 F C 2.539 178.250 175.800 -0.147 0.000 1.086 640 F CA 0.632 58.620 58.000 -0.019 0.000 1.375 640 F CB -1.423 37.618 39.000 0.069 0.000 1.045 640 F HN -0.064 nan 8.300 nan 0.000 0.516 641 S N 0.406 116.099 115.700 -0.012 0.000 2.355 641 S HA -0.129 4.339 4.470 -0.003 0.000 0.222 641 S C 2.245 176.401 174.600 -0.741 0.000 1.031 641 S CA 1.059 59.054 58.200 -0.342 0.000 0.993 641 S CB -0.517 62.567 63.200 -0.193 0.000 0.859 641 S HN 0.301 nan 8.310 nan 0.000 0.453 642 L N 0.799 121.839 121.223 -0.306 0.000 2.056 642 L HA -0.078 4.260 4.340 -0.003 0.000 0.207 642 L C 2.436 179.226 176.870 -0.134 0.000 1.078 642 L CA 0.709 55.473 54.840 -0.127 0.000 0.749 642 L CB -0.716 41.391 42.059 0.080 0.000 0.901 642 L HN 0.261 nan 8.230 nan 0.000 0.433 643 L N 0.330 121.520 121.223 -0.055 0.000 2.012 643 L HA -0.216 4.122 4.340 -0.003 0.000 0.210 643 L C 2.400 179.237 176.870 -0.055 0.000 1.073 643 L CA 1.774 56.630 54.840 0.025 0.000 0.748 643 L CB -0.480 41.661 42.059 0.136 0.000 0.891 643 L HN 0.103 nan 8.230 nan 0.000 0.431 644 L N -1.989 119.131 121.223 -0.172 0.000 2.083 644 L HA -0.252 4.086 4.340 -0.003 0.000 0.209 644 L C 2.499 179.281 176.870 -0.146 0.000 1.083 644 L CA 0.993 55.729 54.840 -0.175 0.000 0.752 644 L CB -0.809 41.112 42.059 -0.230 0.000 0.899 644 L HN 0.270 nan 8.230 nan 0.000 0.433 645 Y N -0.699 119.457 120.300 -0.241 0.000 2.315 645 Y HA -0.200 4.348 4.550 -0.003 0.000 0.288 645 Y C 1.797 177.428 175.900 -0.447 0.000 1.154 645 Y CA 0.671 58.516 58.100 -0.425 0.000 1.229 645 Y CB -0.663 37.391 38.460 -0.677 0.000 0.980 645 Y HN 0.289 nan 8.280 nan 0.000 0.540 646 H N -0.846 118.303 119.070 0.131 0.000 2.528 646 H HA 0.405 4.959 4.556 -0.003 0.000 0.256 646 H C -0.336 175.008 175.328 0.027 0.000 1.204 646 H CA -0.207 55.881 56.048 0.067 0.000 0.955 646 H CB -0.244 29.555 29.762 0.062 0.000 1.817 646 H HN 0.141 nan 8.280 nan 0.000 0.579 647 L N 1.453 122.720 121.223 0.073 0.000 2.342 647 L HA 0.441 4.779 4.340 -0.003 0.000 0.271 647 L C -2.133 174.739 176.870 0.003 0.000 1.008 647 L CA -1.998 52.861 54.840 0.033 0.000 0.818 647 L CB 2.156 44.218 42.059 0.006 0.000 1.296 647 L HN 0.002 nan 8.230 nan 0.000 0.427 648 P HA 0.078 nan 4.420 nan 0.000 0.275 648 P C 0.406 177.671 177.300 -0.058 0.000 1.266 648 P CA -0.375 62.707 63.100 -0.029 0.000 0.793 648 P CB 0.718 32.407 31.700 -0.018 0.000 1.074 649 S N -0.126 115.521 115.700 -0.088 0.000 2.423 649 S HA -0.108 4.361 4.470 -0.003 0.000 0.231 649 S C 1.591 176.159 174.600 -0.055 0.000 1.014 649 S CA 1.590 59.709 58.200 -0.135 0.000 0.965 649 S CB -1.062 62.036 63.200 -0.170 0.000 0.785 649 S HN 0.325 nan 8.310 nan 0.000 0.495 650 V N -0.618 119.283 119.914 -0.022 0.000 2.453 650 V HA 0.025 4.143 4.120 -0.003 0.000 0.247 650 V C 2.247 178.353 176.094 0.020 0.000 1.048 650 V CA 1.967 64.273 62.300 0.011 0.000 1.049 650 V CB -1.314 30.514 31.823 0.008 0.000 0.672 650 V HN 0.399 nan 8.190 nan 0.000 0.457 651 S N 0.764 116.467 115.700 0.005 0.000 2.357 651 S HA 0.058 4.526 4.470 -0.003 0.000 0.221 651 S C 1.970 176.579 174.600 0.015 0.000 1.031 651 S CA 1.578 59.782 58.200 0.006 0.000 0.982 651 S CB -0.342 62.857 63.200 -0.001 0.000 0.853 651 S HN 0.491 nan 8.310 nan 0.000 0.458 652 I N 2.101 122.679 120.570 0.012 0.000 2.286 652 I HA -0.134 4.034 4.170 -0.003 0.000 0.248 652 I C 2.290 178.496 176.117 0.149 0.000 1.115 652 I CA 1.435 62.763 61.300 0.046 0.000 1.392 652 I CB -1.886 36.110 38.000 -0.007 0.000 1.065 652 I HN 0.287 nan 8.210 nan 0.000 0.418 653 T N 0.281 114.935 114.554 0.167 0.000 2.770 653 T HA -0.098 4.250 4.350 -0.003 0.000 0.263 653 T C 2.190 176.957 174.700 0.111 0.000 1.039 653 T CA 1.586 63.827 62.100 0.236 0.000 1.142 653 T CB -0.145 68.863 68.868 0.233 0.000 0.868 653 T HN 0.237 nan 8.240 nan 0.000 0.435 654 S N 1.369 117.109 115.700 0.066 0.000 2.365 654 S HA -0.060 4.408 4.470 -0.003 0.000 0.225 654 S C 2.030 176.637 174.600 0.012 0.000 1.039 654 S CA 1.013 59.232 58.200 0.031 0.000 1.033 654 S CB -0.618 62.593 63.200 0.019 0.000 0.887 654 S HN 0.335 nan 8.310 nan 0.000 0.447 655 L N 0.793 122.021 121.223 0.009 0.000 2.013 655 L HA -0.190 4.148 4.340 -0.003 0.000 0.212 655 L C 2.351 179.203 176.870 -0.030 0.000 1.073 655 L CA 1.362 56.189 54.840 -0.022 0.000 0.753 655 L CB -0.529 41.508 42.059 -0.036 0.000 0.890 655 L HN 0.327 nan 8.230 nan 0.000 0.432 656 L N -1.042 120.178 121.223 -0.006 0.000 2.027 656 L HA -0.204 4.134 4.340 -0.003 0.000 0.206 656 L C 2.802 179.635 176.870 -0.061 0.000 1.074 656 L CA 1.081 55.891 54.840 -0.049 0.000 0.745 656 L CB -0.430 41.585 42.059 -0.073 0.000 0.898 656 L HN 0.200 nan 8.230 nan 0.000 0.433 657 R N -0.559 119.922 120.500 -0.032 0.000 2.133 657 R HA -0.227 4.111 4.340 -0.003 0.000 0.247 657 R C 2.387 178.662 176.300 -0.042 0.000 1.151 657 R CA 1.507 57.588 56.100 -0.031 0.000 0.971 657 R CB -0.110 30.189 30.300 -0.002 0.000 0.866 657 R HN 0.435 nan 8.270 nan 0.000 0.447 658 Q N 0.255 120.031 119.800 -0.039 0.000 2.033 658 Q HA -0.068 4.270 4.340 -0.003 0.000 0.196 658 Q C 2.330 178.288 176.000 -0.070 0.000 0.970 658 Q CA 0.910 56.688 55.803 -0.042 0.000 0.828 658 Q CB -0.410 28.310 28.738 -0.030 0.000 0.895 658 Q HN 0.366 nan 8.270 nan 0.000 0.440 659 L N 0.366 121.540 121.223 -0.081 0.000 1.991 659 L HA -0.258 4.080 4.340 -0.003 0.000 0.221 659 L C 2.499 179.264 176.870 -0.175 0.000 1.079 659 L CA 1.540 56.316 54.840 -0.106 0.000 0.778 659 L CB -0.347 41.650 42.059 -0.103 0.000 0.893 659 L HN 0.295 nan 8.230 nan 0.000 0.437 660 M N -1.041 118.456 119.600 -0.171 0.000 2.460 660 M HA -0.145 4.333 4.480 -0.003 0.000 0.263 660 M C 0.781 176.929 176.300 -0.253 0.000 1.071 660 M CA 0.915 56.082 55.300 -0.220 0.000 1.096 660 M CB -0.377 32.140 32.600 -0.138 0.000 1.408 660 M HN 0.425 nan 8.290 nan 0.000 0.463 661 N N 0.421 119.023 118.700 -0.164 0.000 2.754 661 N HA -0.198 4.540 4.740 -0.003 0.000 0.248 661 N C 0.297 175.780 175.510 -0.046 0.000 1.093 661 N CA 0.579 53.574 53.050 -0.091 0.000 0.699 661 N CB -1.355 37.082 38.487 -0.083 0.000 1.016 661 N HN 0.318 nan 8.380 nan 0.000 0.552 662 L N 0.732 121.926 121.223 -0.048 0.000 2.079 662 L HA 0.081 4.419 4.340 -0.003 0.000 0.210 662 L C -0.760 176.107 176.870 -0.005 0.000 1.081 662 L CA 2.239 57.063 54.840 -0.026 0.000 0.752 662 L CB -1.261 40.781 42.059 -0.029 0.000 0.896 662 L HN 0.219 nan 8.230 nan 0.000 0.433 663 P HA -0.134 nan 4.420 nan 0.000 0.218 663 P C 1.004 178.311 177.300 0.012 0.000 1.152 663 P CA 1.806 64.910 63.100 0.007 0.000 0.857 663 P CB -0.288 31.416 31.700 0.008 0.000 0.787 664 G N -1.655 107.155 108.800 0.017 0.000 3.022 664 G HA2 0.330 4.289 3.960 -0.003 0.000 0.157 664 G HA3 0.330 4.289 3.960 -0.003 0.000 0.157 664 G C -0.048 174.872 174.900 0.033 0.000 1.468 664 G CA 0.024 45.140 45.100 0.028 0.000 1.058 664 G HN 0.191 nan 8.290 nan 0.000 0.581 675 H N -1.207 117.859 119.070 -0.006 0.000 3.094 675 H HA 0.648 5.202 4.556 -0.003 0.000 0.335 675 H C -1.322 174.003 175.328 -0.005 0.000 1.254 675 H CA -1.029 55.017 56.048 -0.004 0.000 1.240 675 H CB 0.618 30.382 29.762 0.003 0.000 1.936 675 H HN 0.247 nan 8.280 nan 0.000 0.536 676 L N 0.698 121.964 121.223 0.071 0.000 3.467 676 L HA 0.092 4.430 4.340 -0.003 0.000 0.315 676 L C 1.208 178.112 176.870 0.056 0.000 1.184 676 L CA 0.522 55.373 54.840 0.017 0.000 1.124 676 L CB 0.557 42.602 42.059 -0.025 0.000 1.585 676 L HN 0.841 nan 8.230 nan 0.000 0.617 677 T N 1.102 115.705 114.554 0.082 0.000 2.592 677 T HA -0.319 4.029 4.350 -0.003 0.000 0.267 677 T C 1.959 176.693 174.700 0.057 0.000 1.060 677 T CA 2.124 64.257 62.100 0.056 0.000 1.167 677 T CB -0.232 68.667 68.868 0.051 0.000 0.863 677 T HN 0.435 nan 8.240 nan 0.000 0.431 678 A N 0.734 123.604 122.820 0.084 0.000 1.917 678 A HA -0.102 4.216 4.320 -0.003 0.000 0.219 678 A C 2.650 180.273 177.584 0.064 0.000 1.182 678 A CA 1.855 53.938 52.037 0.077 0.000 0.633 678 A CB -1.113 17.950 19.000 0.105 0.000 0.819 678 A HN 0.383 nan 8.150 nan 0.000 0.448 679 V N 0.046 119.996 119.914 0.059 0.000 2.307 679 V HA -0.231 3.888 4.120 -0.003 0.000 0.245 679 V C 2.502 178.603 176.094 0.012 0.000 1.045 679 V CA 1.889 64.207 62.300 0.030 0.000 1.024 679 V CB -0.756 31.067 31.823 -0.001 0.000 0.651 679 V HN 0.584 nan 8.190 nan 0.000 0.449 680 L N -0.377 120.852 121.223 0.009 0.000 2.265 680 L HA -0.192 4.146 4.340 -0.003 0.000 0.215 680 L C 2.240 179.116 176.870 0.010 0.000 1.117 680 L CA 1.316 56.157 54.840 0.001 0.000 0.782 680 L CB -0.548 41.510 42.059 -0.002 0.000 0.914 680 L HN 0.406 nan 8.230 nan 0.000 0.441 681 Q N -0.414 119.399 119.800 0.021 0.000 2.365 681 Q HA 0.072 4.410 4.340 -0.003 0.000 0.203 681 Q C 0.191 176.210 176.000 0.032 0.000 0.929 681 Q CA -0.036 55.782 55.803 0.024 0.000 0.948 681 Q CB 0.065 28.819 28.738 0.025 0.000 1.043 681 Q HN 0.447 nan 8.270 nan 0.000 0.505 682 N N 0.466 119.189 118.700 0.038 0.000 2.314 682 N HA 0.119 4.857 4.740 -0.003 0.000 0.294 682 N C 0.319 175.868 175.510 0.065 0.000 1.029 682 N CA -0.221 52.866 53.050 0.062 0.000 0.845 682 N CB 1.030 39.570 38.487 0.089 0.000 1.321 682 N HN -0.117 nan 8.380 nan 0.000 0.481 683 K N 1.827 122.277 120.400 0.083 0.000 2.034 683 K HA -0.211 4.107 4.320 -0.003 0.000 0.214 683 K C 1.556 178.230 176.600 0.123 0.000 1.051 683 K CA 1.770 58.111 56.287 0.090 0.000 0.931 683 K CB -0.191 32.366 32.500 0.095 0.000 0.715 683 K HN 0.540 nan 8.250 nan 0.000 0.446 684 F N 1.030 120.997 119.950 0.028 0.000 2.113 684 F HA -0.073 4.453 4.527 -0.002 0.000 0.297 684 F C 2.093 177.916 175.800 0.039 0.000 1.103 684 F CA 1.759 59.782 58.000 0.039 0.000 1.248 684 F CB -0.882 38.147 39.000 0.048 0.000 0.999 684 F HN 0.029 nan 8.300 nan 0.000 0.475 685 G N 0.961 109.706 108.800 -0.093 0.000 2.459 685 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.217 685 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.217 685 G C 1.627 176.411 174.900 -0.194 0.000 1.183 685 G CA 1.108 46.093 45.100 -0.193 0.000 0.776 685 G HN 0.442 nan 8.290 nan 0.000 0.552 686 L N 1.248 122.415 121.223 -0.093 0.000 2.012 686 L HA -0.051 4.287 4.340 -0.003 0.000 0.210 686 L C 2.962 179.779 176.870 -0.088 0.000 1.073 686 L CA 2.558 57.358 54.840 -0.066 0.000 0.748 686 L CB -0.853 41.194 42.059 -0.020 0.000 0.891 686 L HN 0.203 nan 8.230 nan 0.000 0.431 687 S N -0.422 115.217 115.700 -0.102 0.000 2.359 687 S HA -0.211 4.257 4.470 -0.003 0.000 0.224 687 S C 1.854 176.361 174.600 -0.154 0.000 1.035 687 S CA 1.639 59.784 58.200 -0.091 0.000 1.018 687 S CB -0.692 62.478 63.200 -0.049 0.000 0.876 687 S HN 0.438 nan 8.310 nan 0.000 0.448 688 L N 1.532 122.565 121.223 -0.317 0.000 2.012 688 L HA -0.062 4.276 4.340 -0.003 0.000 0.210 688 L C 2.142 178.894 176.870 -0.197 0.000 1.073 688 L CA 1.465 56.107 54.840 -0.330 0.000 0.748 688 L CB -0.756 40.956 42.059 -0.577 0.000 0.891 688 L HN 0.307 nan 8.230 nan 0.000 0.431 689 L N -1.154 119.967 121.223 -0.170 0.000 2.127 689 L HA -0.202 4.136 4.340 -0.003 0.000 0.211 689 L C 2.202 179.037 176.870 -0.058 0.000 1.089 689 L CA 1.769 56.547 54.840 -0.103 0.000 0.757 689 L CB -0.492 41.517 42.059 -0.083 0.000 0.899 689 L HN 0.287 nan 8.230 nan 0.000 0.434 690 L N -1.266 119.929 121.223 -0.046 0.000 2.131 690 L HA -0.142 4.196 4.340 -0.003 0.000 0.206 690 L C 2.390 179.252 176.870 -0.014 0.000 1.087 690 L CA 0.419 55.254 54.840 -0.009 0.000 0.767 690 L CB -0.491 41.575 42.059 0.012 0.000 0.917 690 L HN 0.240 nan 8.230 nan 0.000 0.441 691 I N -0.063 120.488 120.570 -0.033 0.000 2.286 691 I HA -0.268 3.900 4.170 -0.003 0.000 0.248 691 I C 2.490 178.596 176.117 -0.019 0.000 1.115 691 I CA 1.518 62.804 61.300 -0.023 0.000 1.392 691 I CB -0.917 37.038 38.000 -0.075 0.000 1.065 691 I HN 0.270 nan 8.210 nan 0.000 0.418 692 L N 0.228 121.433 121.223 -0.032 0.000 1.976 692 L HA -0.209 4.129 4.340 -0.003 0.000 0.209 692 L C 2.693 179.620 176.870 0.095 0.000 1.071 692 L CA 1.366 56.213 54.840 0.011 0.000 0.746 692 L CB -0.523 41.530 42.059 -0.009 0.000 0.890 692 L HN 0.168 nan 8.230 nan 0.000 0.432 693 L N -1.079 120.180 121.223 0.060 0.000 2.081 693 L HA -0.266 4.072 4.340 -0.003 0.000 0.212 693 L C 2.805 179.711 176.870 0.059 0.000 1.080 693 L CA 1.467 56.351 54.840 0.074 0.000 0.754 693 L CB -0.702 41.299 42.059 -0.096 0.000 0.893 693 L HN 0.297 nan 8.230 nan 0.000 0.433 694 S N -0.101 115.600 115.700 0.002 0.000 2.383 694 S HA -0.212 4.256 4.470 -0.003 0.000 0.227 694 S C 2.148 176.748 174.600 0.000 0.000 1.026 694 S CA 1.331 59.524 58.200 -0.012 0.000 0.981 694 S CB -0.100 63.105 63.200 0.008 0.000 0.818 694 S HN 0.302 nan 8.310 nan 0.000 0.472 695 R N 1.111 121.622 120.500 0.017 0.000 2.081 695 R HA 0.065 4.403 4.340 -0.003 0.000 0.235 695 R C 2.141 178.365 176.300 -0.128 0.000 1.131 695 R CA 1.976 58.065 56.100 -0.018 0.000 0.960 695 R CB -1.392 28.903 30.300 -0.008 0.000 0.856 695 R HN 0.408 nan 8.270 nan 0.000 0.436 696 G N -0.309 108.395 108.800 -0.159 0.000 2.848 696 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.208 696 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.208 696 G C 1.216 175.890 174.900 -0.377 0.000 1.152 696 G CA 0.655 45.370 45.100 -0.642 0.000 0.789 696 G HN 0.496 nan 8.290 nan 0.000 0.531 697 E N 1.544 121.681 120.200 -0.105 0.000 2.076 697 E HA -0.082 4.266 4.350 -0.003 0.000 0.190 697 E C 1.706 178.248 176.600 -0.096 0.000 0.979 697 E CA 1.365 57.732 56.400 -0.054 0.000 0.807 697 E CB -0.236 29.440 29.700 -0.040 0.000 0.761 697 E HN 0.249 nan 8.360 nan 0.000 0.454 698 D N 0.741 121.076 120.400 -0.109 0.000 2.097 698 D HA -0.140 4.498 4.640 -0.003 0.000 0.195 698 D C 1.976 178.198 176.300 -0.129 0.000 0.989 698 D CA 1.227 55.168 54.000 -0.098 0.000 0.827 698 D CB -0.290 40.461 40.800 -0.081 0.000 0.966 698 D HN 0.302 nan 8.370 nan 0.000 0.456 699 L N 0.030 121.133 121.223 -0.199 0.000 2.465 699 L HA -0.040 4.298 4.340 -0.003 0.000 0.224 699 L C 1.192 177.919 176.870 -0.237 0.000 1.145 699 L CA 0.468 55.176 54.840 -0.221 0.000 0.834 699 L CB -0.202 41.686 42.059 -0.285 0.000 0.944 699 L HN -0.042 nan 8.230 nan 0.000 0.451 711 N N 0.891 119.647 118.700 0.093 0.000 2.043 711 N HA -0.179 4.559 4.740 -0.003 0.000 0.193 711 N C 1.148 176.774 175.510 0.192 0.000 1.037 711 N CA 2.491 55.623 53.050 0.138 0.000 0.851 711 N CB -0.079 38.469 38.487 0.103 0.000 1.027 711 N HN 0.295 nan 8.380 nan 0.000 0.422 712 N N 0.211 118.997 118.700 0.144 0.000 2.132 712 N HA -0.264 4.474 4.740 -0.003 0.000 0.191 712 N C 1.552 177.154 175.510 0.153 0.000 1.015 712 N CA 1.264 54.401 53.050 0.146 0.000 0.864 712 N CB -0.395 38.154 38.487 0.104 0.000 1.006 712 N HN 0.518 nan 8.380 nan 0.000 0.430 713 Q N -0.430 119.456 119.800 0.144 0.000 2.061 713 Q HA -0.199 4.139 4.340 -0.003 0.000 0.204 713 Q C 1.878 177.973 176.000 0.158 0.000 0.984 713 Q CA 1.366 57.246 55.803 0.129 0.000 0.846 713 Q CB -0.229 28.580 28.738 0.117 0.000 0.902 713 Q HN 0.659 nan 8.270 nan 0.000 0.421 714 W N 1.321 122.644 121.300 0.039 0.000 2.353 714 W HA -0.204 4.454 4.660 -0.003 0.000 0.319 714 W C 2.065 178.611 176.519 0.045 0.000 1.207 714 W CA 2.437 59.797 57.345 0.025 0.000 1.291 714 W CB -0.937 28.533 29.460 0.017 0.000 1.159 714 W HN 0.346 nan 8.180 nan 0.000 0.478 715 T N -0.566 114.038 114.554 0.084 0.000 2.778 715 T HA -0.320 4.028 4.350 -0.003 0.000 0.269 715 T C 1.479 176.196 174.700 0.029 0.000 1.050 715 T CA 1.930 64.047 62.100 0.028 0.000 1.137 715 T CB -0.610 68.400 68.868 0.237 0.000 0.860 715 T HN 0.178 nan 8.240 nan 0.000 0.468 716 E N 1.511 121.774 120.200 0.106 0.000 2.031 716 E HA -0.110 4.238 4.350 -0.003 0.000 0.193 716 E C 2.352 178.966 176.600 0.024 0.000 0.994 716 E CA 1.776 58.269 56.400 0.155 0.000 0.800 716 E CB -0.645 29.114 29.700 0.099 0.000 0.752 716 E HN 0.563 nan 8.360 nan 0.000 0.447 717 V N -0.872 118.962 119.914 -0.133 0.000 2.759 717 V HA -0.138 3.980 4.120 -0.003 0.000 0.256 717 V C 2.218 178.096 176.094 -0.359 0.000 1.080 717 V CA 1.828 64.000 62.300 -0.214 0.000 1.101 717 V CB -0.523 31.159 31.823 -0.236 0.000 0.698 717 V HN 0.283 nan 8.190 nan 0.000 0.477 718 M N 0.123 119.376 119.600 -0.577 0.000 2.156 718 M HA 0.096 4.574 4.480 -0.003 0.000 0.264 718 M C 1.799 177.832 176.300 -0.445 0.000 1.067 718 M CA 1.967 56.825 55.300 -0.736 0.000 1.131 718 M CB -0.602 31.260 32.600 -1.229 0.000 1.368 718 M HN 0.327 nan 8.290 nan 0.000 0.416 719 F N 0.083 119.935 119.950 -0.164 0.000 2.161 719 F HA -0.239 4.286 4.527 -0.003 0.000 0.300 719 F C 2.049 177.810 175.800 -0.065 0.000 1.089 719 F CA 1.715 59.700 58.000 -0.026 0.000 1.282 719 F CB -0.694 38.328 39.000 0.036 0.000 1.010 719 F HN 0.201 nan 8.300 nan 0.000 0.485 720 M N -1.117 118.530 119.600 0.077 0.000 2.236 720 M HA -0.038 4.440 4.480 -0.003 0.000 0.266 720 M C 2.497 178.775 176.300 -0.036 0.000 1.070 720 M CA 1.341 56.651 55.300 0.016 0.000 1.137 720 M CB -0.760 31.833 32.600 -0.012 0.000 1.378 720 M HN 0.108 nan 8.290 nan 0.000 0.426 721 A N 1.121 123.884 122.820 -0.094 0.000 1.902 721 A HA -0.166 4.152 4.320 -0.003 0.000 0.217 721 A C 2.356 179.905 177.584 -0.058 0.000 1.181 721 A CA 2.395 54.376 52.037 -0.092 0.000 0.623 721 A CB -1.282 17.631 19.000 -0.145 0.000 0.818 721 A HN 0.592 nan 8.150 nan 0.000 0.443 722 T N -2.178 112.343 114.554 -0.054 0.000 2.737 722 T HA -0.130 4.218 4.350 -0.003 0.000 0.265 722 T C 1.946 176.608 174.700 -0.064 0.000 1.038 722 T CA 1.342 63.397 62.100 -0.075 0.000 1.144 722 T CB -0.343 68.514 68.868 -0.019 0.000 0.866 722 T HN 0.413 nan 8.240 nan 0.000 0.434 723 R N 0.914 121.415 120.500 0.002 0.000 2.237 723 R HA 0.111 4.449 4.340 -0.003 0.000 0.219 723 R C 2.381 178.672 176.300 -0.016 0.000 1.080 723 R CA 1.179 57.285 56.100 0.010 0.000 0.995 723 R CB -0.101 30.226 30.300 0.046 0.000 0.875 723 R HN 0.628 nan 8.270 nan 0.000 0.462 724 E N -0.360 119.823 120.200 -0.029 0.000 2.389 724 E HA 0.067 4.415 4.350 -0.003 0.000 0.199 724 E C 1.280 177.852 176.600 -0.046 0.000 0.978 724 E CA -0.017 56.366 56.400 -0.028 0.000 0.912 724 E CB 0.349 30.037 29.700 -0.021 0.000 0.907 724 E HN 0.213 nan 8.360 nan 0.000 0.494 725 L N 0.621 121.798 121.223 -0.076 0.000 2.465 725 L HA -0.076 4.263 4.340 -0.003 0.000 0.224 725 L C 1.435 178.236 176.870 -0.115 0.000 1.145 725 L CA 0.111 54.886 54.840 -0.107 0.000 0.834 725 L CB 0.081 42.033 42.059 -0.179 0.000 0.944 725 L HN 0.242 nan 8.230 nan 0.000 0.451 726 L N -0.899 120.267 121.223 -0.095 0.000 2.200 726 L HA -0.008 4.330 4.340 -0.003 0.000 0.200 726 L C 2.522 179.364 176.870 -0.046 0.000 1.072 726 L CA 1.329 56.124 54.840 -0.076 0.000 0.787 726 L CB -0.775 41.247 42.059 -0.061 0.000 0.957 726 L HN 0.112 nan 8.230 nan 0.000 0.459 727 R N 0.190 120.670 120.500 -0.033 0.000 2.152 727 R HA -0.098 4.240 4.340 -0.003 0.000 0.232 727 R C 1.049 177.338 176.300 -0.018 0.000 1.117 727 R CA 0.499 56.587 56.100 -0.020 0.000 0.981 727 R CB -0.274 30.019 30.300 -0.011 0.000 0.870 727 R HN 0.268 nan 8.270 nan 0.000 0.451 728 I N 2.568 123.124 120.570 -0.024 0.000 2.588 728 I HA 0.131 4.299 4.170 -0.003 0.000 0.283 728 I C -2.128 173.978 176.117 -0.019 0.000 1.119 728 I CA -2.259 59.030 61.300 -0.018 0.000 1.419 728 I CB 0.931 38.919 38.000 -0.020 0.000 1.394 728 I HN 0.085 nan 8.210 nan 0.000 0.562 729 P HA 0.054 nan 4.420 nan 0.000 0.272 729 P C -0.269 177.024 177.300 -0.012 0.000 1.240 729 P CA -0.202 62.891 63.100 -0.011 0.000 0.791 729 P CB 0.606 32.302 31.700 -0.006 0.000 0.978 730 Q N 2.192 121.985 119.800 -0.011 0.000 1.921 730 Q HA -0.182 4.156 4.340 -0.003 0.000 0.208 730 Q C 1.959 177.956 176.000 -0.006 0.000 0.994 730 Q CA 2.582 58.379 55.803 -0.010 0.000 0.857 730 Q CB -1.532 27.201 28.738 -0.008 0.000 0.925 730 Q HN 0.467 nan 8.270 nan 0.000 0.421 731 A N 0.088 122.906 122.820 -0.003 0.000 2.186 731 A HA -0.025 4.293 4.320 -0.003 0.000 0.219 731 A C 2.134 179.719 177.584 0.002 0.000 1.159 731 A CA 1.717 53.754 52.037 0.000 0.000 0.680 731 A CB -1.013 17.988 19.000 0.001 0.000 0.787 731 A HN 0.540 nan 8.150 nan 0.000 0.467 732 A N -0.256 122.564 122.820 0.000 0.000 1.898 732 A HA 0.171 4.489 4.320 -0.003 0.000 0.216 732 A C 1.132 178.718 177.584 0.004 0.000 1.181 732 A CA 0.340 52.378 52.037 0.003 0.000 0.620 732 A CB -0.460 18.540 19.000 0.001 0.000 0.819 732 A HN 0.456 nan 8.150 nan 0.000 0.442 733 L N 0.416 121.639 121.223 -0.001 0.000 2.525 733 L HA 0.213 4.551 4.340 -0.003 0.000 0.278 733 L C 0.896 177.770 176.870 0.006 0.000 1.218 733 L CA -0.287 54.553 54.840 -0.000 0.000 0.878 733 L CB 0.504 42.559 42.059 -0.006 0.000 1.127 733 L HN 0.428 nan 8.230 nan 0.000 0.492 734 A N 4.502 127.328 122.820 0.010 0.000 2.246 734 A HA 0.317 4.635 4.320 -0.003 0.000 0.291 734 A C -0.086 177.508 177.584 0.017 0.000 1.103 734 A CA -0.531 51.517 52.037 0.017 0.000 0.844 734 A CB 0.462 19.477 19.000 0.024 0.000 1.136 734 A HN 0.719 nan 8.150 nan 0.000 0.500 735 K N 1.646 122.059 120.400 0.022 0.000 2.250 735 K HA 0.293 4.612 4.320 -0.003 0.000 0.280 735 K C -2.430 174.188 176.600 0.029 0.000 1.098 735 K CA -1.883 54.419 56.287 0.023 0.000 0.916 735 K CB 0.466 32.980 32.500 0.023 0.000 1.209 735 K HN 0.427 nan 8.250 nan 0.000 0.461 736 P HA -0.051 nan 4.420 nan 0.000 0.265 736 P C 0.661 177.983 177.300 0.036 0.000 1.193 736 P CA 0.193 63.310 63.100 0.028 0.000 0.765 736 P CB 0.752 32.466 31.700 0.024 0.000 0.823 737 I N 1.046 121.644 120.570 0.046 0.000 2.142 737 I HA -0.170 3.999 4.170 -0.003 0.000 0.240 737 I C 1.396 177.541 176.117 0.046 0.000 1.078 737 I CA 1.590 62.922 61.300 0.053 0.000 1.343 737 I CB -0.456 37.588 38.000 0.074 0.000 1.046 737 I HN 0.443 nan 8.210 nan 0.000 0.405 738 S N 0.476 116.203 115.700 0.045 0.000 2.568 738 S HA 0.743 5.211 4.470 -0.003 0.000 0.293 738 S C -0.709 173.915 174.600 0.039 0.000 1.089 738 S CA -0.786 57.441 58.200 0.044 0.000 0.945 738 S CB 2.520 65.753 63.200 0.055 0.000 1.077 738 S HN 0.130 nan 8.310 nan 0.000 0.485 739 I N 1.646 122.240 120.570 0.040 0.000 2.476 739 I HA 0.361 4.529 4.170 -0.003 0.000 0.281 739 I C -2.614 173.527 176.117 0.041 0.000 1.040 739 I CA -2.042 59.283 61.300 0.041 0.000 1.094 739 I CB 1.602 39.627 38.000 0.042 0.000 1.219 739 I HN 0.453 nan 8.210 nan 0.000 0.450 740 P HA 0.046 nan 4.420 nan 0.000 0.267 740 P C 0.993 178.307 177.300 0.024 0.000 1.201 740 P CA -0.011 63.109 63.100 0.033 0.000 0.775 740 P CB 0.586 32.303 31.700 0.027 0.000 0.854 741 T N -2.367 112.195 114.554 0.014 0.000 3.009 741 T HA -0.085 4.263 4.350 -0.003 0.000 0.258 741 T C 0.978 175.681 174.700 0.006 0.000 1.063 741 T CA 0.491 62.599 62.100 0.012 0.000 1.139 741 T CB -0.580 68.292 68.868 0.006 0.000 0.890 741 T HN 0.457 nan 8.240 nan 0.000 0.471 742 N N 1.487 120.182 118.700 -0.009 0.000 2.375 742 N HA 0.160 4.898 4.740 -0.003 0.000 0.220 742 N C 1.059 176.539 175.510 -0.049 0.000 1.170 742 N CA -0.147 52.890 53.050 -0.022 0.000 0.833 742 N CB -0.550 37.919 38.487 -0.029 0.000 1.069 742 N HN 0.396 nan 8.380 nan 0.000 0.479 743 L N -0.595 120.603 121.223 -0.042 0.000 2.202 743 L HA 0.067 4.405 4.340 -0.003 0.000 0.205 743 L C 1.796 178.651 176.870 -0.026 0.000 1.083 743 L CA 0.297 55.068 54.840 -0.116 0.000 0.790 743 L CB -0.014 42.029 42.059 -0.028 0.000 0.942 743 L HN 0.012 nan 8.230 nan 0.000 0.452 744 V N -0.858 119.101 119.914 0.075 0.000 2.568 744 V HA -0.302 3.816 4.120 -0.003 0.000 0.253 744 V C 2.616 178.766 176.094 0.092 0.000 1.072 744 V CA 2.061 64.435 62.300 0.123 0.000 1.084 744 V CB -0.511 31.362 31.823 0.084 0.000 0.676 744 V HN 0.465 nan 8.190 nan 0.000 0.469 745 S N -0.461 115.259 115.700 0.034 0.000 2.406 745 S HA -0.068 4.400 4.470 -0.003 0.000 0.224 745 S C 1.844 176.458 174.600 0.024 0.000 1.030 745 S CA 1.139 59.355 58.200 0.027 0.000 0.958 745 S CB -0.118 63.086 63.200 0.007 0.000 0.811 745 S HN 0.434 nan 8.310 nan 0.000 0.489 746 L N 1.023 122.210 121.223 -0.059 0.000 1.976 746 L HA 0.143 4.482 4.340 -0.003 0.000 0.209 746 L C 1.819 178.709 176.870 0.033 0.000 1.071 746 L CA 2.071 56.858 54.840 -0.088 0.000 0.746 746 L CB -1.197 40.664 42.059 -0.330 0.000 0.890 746 L HN 0.323 nan 8.230 nan 0.000 0.432 747 F N 0.028 120.039 119.950 0.100 0.000 2.307 747 F HA -0.139 4.386 4.527 -0.003 0.000 0.301 747 F C 2.617 178.512 175.800 0.158 0.000 1.076 747 F CA 1.220 59.284 58.000 0.106 0.000 1.383 747 F CB -1.353 37.666 39.000 0.031 0.000 1.055 747 F HN 0.095 nan 8.300 nan 0.000 0.526 748 S N -0.011 115.846 115.700 0.263 0.000 2.400 748 S HA -0.189 4.279 4.470 -0.003 0.000 0.232 748 S C 1.953 176.620 174.600 0.111 0.000 1.025 748 S CA 1.079 59.376 58.200 0.161 0.000 0.993 748 S CB -0.311 62.950 63.200 0.102 0.000 0.808 748 S HN 0.433 nan 8.310 nan 0.000 0.478 749 R N -0.617 119.939 120.500 0.094 0.000 2.235 749 R HA 0.014 4.352 4.340 -0.003 0.000 0.213 749 R C 1.292 177.383 176.300 -0.348 0.000 1.059 749 R CA 0.957 56.977 56.100 -0.133 0.000 0.997 749 R CB -0.231 29.938 30.300 -0.219 0.000 0.884 749 R HN 0.477 nan 8.270 nan 0.000 0.462 750 Y N -0.082 120.220 120.300 0.003 0.000 2.422 750 Y HA 0.097 4.646 4.550 -0.003 0.000 0.291 750 Y C 1.199 177.164 175.900 0.107 0.000 1.144 750 Y CA -0.108 57.964 58.100 -0.046 0.000 1.208 750 Y CB 0.561 38.936 38.460 -0.142 0.000 1.195 750 Y HN -0.175 nan 8.280 nan 0.000 0.535 751 V N -3.105 116.955 119.914 0.243 0.000 3.158 751 V HA 0.541 4.659 4.120 -0.003 0.000 0.311 751 V C -1.053 175.113 176.094 0.120 0.000 1.181 751 V CA -1.347 61.061 62.300 0.180 0.000 1.054 751 V CB 1.723 33.632 31.823 0.144 0.000 1.085 751 V HN -0.192 nan 8.190 nan 0.000 0.446 752 D N 0.952 121.403 120.400 0.085 0.000 2.358 752 D HA 0.373 5.011 4.640 -0.003 0.000 0.244 752 D C 1.267 177.597 176.300 0.049 0.000 1.163 752 D CA -0.555 53.481 54.000 0.060 0.000 0.945 752 D CB 0.687 41.514 40.800 0.045 0.000 1.152 752 D HN 0.472 nan 8.370 nan 0.000 0.451 753 R N 0.785 121.309 120.500 0.040 0.000 2.139 753 R HA -0.159 4.179 4.340 -0.003 0.000 0.243 753 R C 1.692 178.008 176.300 0.026 0.000 1.145 753 R CA 1.223 57.344 56.100 0.035 0.000 0.976 753 R CB -0.441 29.876 30.300 0.028 0.000 0.866 753 R HN 0.533 nan 8.270 nan 0.000 0.449 754 Q N 1.092 120.906 119.800 0.022 0.000 1.965 754 Q HA -0.075 4.263 4.340 -0.003 0.000 0.200 754 Q C 1.903 177.907 176.000 0.006 0.000 0.981 754 Q CA 1.430 57.240 55.803 0.013 0.000 0.834 754 Q CB -0.322 28.423 28.738 0.012 0.000 0.900 754 Q HN 0.413 nan 8.270 nan 0.000 0.426 755 K N 0.564 120.968 120.400 0.007 0.000 2.365 755 K HA -0.040 4.279 4.320 -0.003 0.000 0.199 755 K C 2.021 178.606 176.600 -0.025 0.000 1.045 755 K CA 0.247 56.527 56.287 -0.011 0.000 0.962 755 K CB -0.070 32.426 32.500 -0.007 0.000 0.759 755 K HN -0.021 nan 8.250 nan 0.000 0.469 756 L N 1.763 122.987 121.223 0.002 0.000 2.093 756 L HA -0.095 4.244 4.340 -0.003 0.000 0.208 756 L C 1.310 178.181 176.870 0.002 0.000 1.085 756 L CA 1.730 56.578 54.840 0.012 0.000 0.755 756 L CB -0.443 41.651 42.059 0.058 0.000 0.904 756 L HN 0.083 nan 8.230 nan 0.000 0.435 757 N N -0.638 118.065 118.700 0.005 0.000 2.309 757 N HA -0.102 4.636 4.740 -0.003 0.000 0.182 757 N C 1.812 177.314 175.510 -0.014 0.000 1.018 757 N CA 1.236 54.288 53.050 0.003 0.000 0.876 757 N CB -0.270 38.221 38.487 0.006 0.000 0.972 757 N HN 0.350 nan 8.380 nan 0.000 0.434 758 L N 0.302 121.509 121.223 -0.028 0.000 1.955 758 L HA -0.163 4.175 4.340 -0.003 0.000 0.213 758 L C 2.122 178.954 176.870 -0.063 0.000 1.072 758 L CA 1.104 55.919 54.840 -0.042 0.000 0.755 758 L CB -0.789 41.241 42.059 -0.048 0.000 0.888 758 L HN 0.131 nan 8.230 nan 0.000 0.432 759 L N -0.352 120.806 121.223 -0.109 0.000 2.051 759 L HA -0.271 4.067 4.340 -0.003 0.000 0.214 759 L C 2.655 179.478 176.870 -0.078 0.000 1.076 759 L CA 1.388 56.128 54.840 -0.166 0.000 0.758 759 L CB -0.565 41.283 42.059 -0.352 0.000 0.890 759 L HN 0.337 nan 8.230 nan 0.000 0.433 760 E N -0.438 119.744 120.200 -0.031 0.000 2.012 760 E HA -0.225 4.123 4.350 -0.003 0.000 0.197 760 E C 2.059 178.660 176.600 0.001 0.000 1.007 760 E CA 2.060 58.465 56.400 0.008 0.000 0.816 760 E CB -0.190 29.523 29.700 0.020 0.000 0.762 760 E HN 0.473 nan 8.360 nan 0.000 0.451 761 T N 0.850 115.400 114.554 -0.007 0.000 2.881 761 T HA -0.137 4.212 4.350 -0.003 0.000 0.270 761 T C 1.752 176.446 174.700 -0.010 0.000 1.068 761 T CA 1.130 63.227 62.100 -0.005 0.000 1.131 761 T CB -0.042 68.822 68.868 -0.007 0.000 0.871 761 T HN 0.055 nan 8.240 nan 0.000 0.479 762 K N 0.378 120.765 120.400 -0.023 0.000 2.116 762 K HA 0.185 4.503 4.320 -0.003 0.000 0.203 762 K C 1.501 178.091 176.600 -0.017 0.000 1.052 762 K CA 0.745 57.016 56.287 -0.028 0.000 0.952 762 K CB 0.071 32.539 32.500 -0.052 0.000 0.729 762 K HN 0.276 nan 8.250 nan 0.000 0.446 763 L N 0.591 121.807 121.223 -0.011 0.000 2.693 763 L HA 0.176 4.514 4.340 -0.003 0.000 0.235 763 L C -0.342 176.541 176.870 0.021 0.000 1.127 763 L CA -0.426 54.419 54.840 0.008 0.000 0.914 763 L CB 0.349 42.421 42.059 0.023 0.000 1.193 763 L HN 0.141 nan 8.230 nan 0.000 0.502 764 Q N 0.000 119.810 119.800 0.017 0.000 2.315 764 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 764 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 764 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 764 Q HN 0.000 nan 8.270 nan 0.000 0.481