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 2xeq_1_A DATA FIRST_RESID 515 DATA SEQUENCE DPDKRRKTLV IIEKTYSLLL DVEDYERRYL LSLEEERPAL XDDRKHKICS DATA SEQUENCE XYDNLRGKXX XXERPSDDHF VQIXCIRKGK RXVARILPFL STEQAADILX DATA SEQUENCE TTARNLPFLI KKDAQDEVLP CLLSPFSLLL YHLPSVSITS LLRQLXNLPQ DATA SEQUENCE SAATPALSNP HLTAVLQNKF GLSLLLILLS RGEDLQSSDX XXXXXXXNQW DATA SEQUENCE TEVXFXATRE LLRIPQAALA KPISIPTNLV SLFSRYVDRQ KLNLLETKLQ DATA SEQUENCE L 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 0.000 176.301 176.300 0.001 0.000 2.045 515 D CA 0.000 54.002 54.000 0.003 0.000 0.868 515 D CB 0.000 40.803 40.800 0.005 0.000 0.688 516 P HA -0.058 nan 4.420 nan 0.000 0.223 516 P C 0.881 178.179 177.300 -0.004 0.000 1.151 516 P CA 0.942 64.041 63.100 -0.002 0.000 0.787 516 P CB 0.357 32.056 31.700 -0.001 0.000 0.788 517 D N 0.006 120.404 120.400 -0.002 0.000 2.346 517 D HA -0.048 4.589 4.640 -0.005 0.000 0.206 517 D C 1.918 178.215 176.300 -0.005 0.000 1.001 517 D CA 0.470 54.468 54.000 -0.003 0.000 0.871 517 D CB -0.107 40.693 40.800 -0.000 0.000 0.943 517 D HN 0.052 nan 8.370 nan 0.000 0.518 518 K N 0.130 120.526 120.400 -0.006 0.000 2.097 518 K HA -0.059 4.258 4.320 -0.005 0.000 0.206 518 K C 1.990 178.576 176.600 -0.023 0.000 1.049 518 K CA 0.835 57.115 56.287 -0.011 0.000 0.933 518 K CB 0.224 32.718 32.500 -0.009 0.000 0.717 518 K HN 0.012 nan 8.250 nan 0.000 0.442 519 R N -0.348 120.141 120.500 -0.019 0.000 2.127 519 R HA -0.013 4.324 4.340 -0.005 0.000 0.217 519 R C 2.374 178.659 176.300 -0.025 0.000 1.074 519 R CA 0.791 56.875 56.100 -0.027 0.000 0.991 519 R CB -0.125 30.162 30.300 -0.021 0.000 0.895 519 R HN 0.135 nan 8.270 nan 0.000 0.450 520 R N 1.809 122.299 120.500 -0.017 0.000 2.127 520 R HA -0.133 4.204 4.340 -0.005 0.000 0.238 520 R C 1.545 177.839 176.300 -0.011 0.000 1.134 520 R CA 1.592 57.685 56.100 -0.013 0.000 0.975 520 R CB 0.095 30.390 30.300 -0.008 0.000 0.865 520 R HN 0.070 nan 8.270 nan 0.000 0.447 521 K N -0.842 119.552 120.400 -0.011 0.000 2.103 521 K HA -0.026 4.291 4.320 -0.005 0.000 0.204 521 K C 2.002 178.594 176.600 -0.015 0.000 1.052 521 K CA 1.740 58.024 56.287 -0.004 0.000 0.945 521 K CB 0.022 32.523 32.500 0.002 0.000 0.722 521 K HN 0.173 nan 8.250 nan 0.000 0.443 522 T N 2.169 116.698 114.554 -0.041 0.000 2.708 522 T HA -0.103 4.244 4.350 -0.005 0.000 0.266 522 T C 1.866 176.545 174.700 -0.035 0.000 1.037 522 T CA 1.062 63.123 62.100 -0.066 0.000 1.146 522 T CB -0.234 68.581 68.868 -0.089 0.000 0.865 522 T HN 0.093 nan 8.240 nan 0.000 0.435 523 L N 0.820 122.027 121.223 -0.027 0.000 2.042 523 L HA -0.121 4.216 4.340 -0.005 0.000 0.210 523 L C 2.673 179.540 176.870 -0.006 0.000 1.076 523 L CA 0.961 55.789 54.840 -0.020 0.000 0.749 523 L CB -0.768 41.277 42.059 -0.024 0.000 0.893 523 L HN 0.157 nan 8.230 nan 0.000 0.432 524 V N -0.086 119.828 119.914 -0.000 0.000 2.343 524 V HA -0.293 3.824 4.120 -0.005 0.000 0.247 524 V C 2.409 178.520 176.094 0.028 0.000 1.051 524 V CA 1.441 63.748 62.300 0.012 0.000 1.036 524 V CB -0.399 31.432 31.823 0.014 0.000 0.654 524 V HN 0.300 nan 8.190 nan 0.000 0.451 525 I N -0.269 120.320 120.570 0.033 0.000 2.226 525 I HA -0.204 3.962 4.170 -0.005 0.000 0.245 525 I C 2.354 178.511 176.117 0.066 0.000 1.100 525 I CA 1.772 63.107 61.300 0.059 0.000 1.374 525 I CB -0.953 37.090 38.000 0.072 0.000 1.057 525 I HN 0.278 nan 8.210 nan 0.000 0.413 526 I N 0.596 121.195 120.570 0.049 0.000 2.179 526 I HA -0.259 3.908 4.170 -0.005 0.000 0.242 526 I C 2.507 178.687 176.117 0.103 0.000 1.088 526 I CA 1.282 62.625 61.300 0.072 0.000 1.357 526 I CB -0.422 37.600 38.000 0.037 0.000 1.051 526 I HN 0.202 nan 8.210 nan 0.000 0.409 527 E N 1.197 121.433 120.200 0.059 0.000 2.106 527 E HA -0.184 4.163 4.350 -0.005 0.000 0.192 527 E C 2.105 178.762 176.600 0.095 0.000 0.984 527 E CA 1.085 57.521 56.400 0.061 0.000 0.806 527 E CB -0.226 29.480 29.700 0.011 0.000 0.750 527 E HN 0.498 nan 8.360 nan 0.000 0.458 528 K N 0.119 120.564 120.400 0.075 0.000 2.097 528 K HA -0.048 4.268 4.320 -0.005 0.000 0.206 528 K C 2.115 178.763 176.600 0.080 0.000 1.049 528 K CA 1.466 57.794 56.287 0.068 0.000 0.933 528 K CB -0.011 32.522 32.500 0.056 0.000 0.717 528 K HN 0.032 nan 8.250 nan 0.000 0.442 529 T N -0.251 114.361 114.554 0.098 0.000 2.978 529 T HA -0.091 4.256 4.350 -0.005 0.000 0.262 529 T C 1.417 176.170 174.700 0.089 0.000 1.063 529 T CA 0.595 62.747 62.100 0.086 0.000 1.140 529 T CB -0.256 68.670 68.868 0.097 0.000 0.886 529 T HN 0.212 nan 8.240 nan 0.000 0.470 530 Y N 1.610 121.921 120.300 0.017 0.000 2.274 530 Y HA -0.109 4.438 4.550 -0.006 0.000 0.290 530 Y C 2.829 178.732 175.900 0.004 0.000 1.145 530 Y CA 1.185 59.292 58.100 0.013 0.000 1.203 530 Y CB -0.216 38.252 38.460 0.014 0.000 0.984 530 Y HN 0.156 nan 8.280 nan 0.000 0.533 531 S N -0.509 115.292 115.700 0.169 0.000 2.383 531 S HA -0.133 4.334 4.470 -0.005 0.000 0.227 531 S C 1.980 176.588 174.600 0.013 0.000 1.026 531 S CA 1.246 59.503 58.200 0.095 0.000 0.981 531 S CB -0.424 62.825 63.200 0.081 0.000 0.818 531 S HN 0.511 nan 8.310 nan 0.000 0.472 532 L N 0.809 122.029 121.223 -0.005 0.000 2.056 532 L HA -0.051 4.286 4.340 -0.005 0.000 0.207 532 L C 2.457 179.254 176.870 -0.122 0.000 1.078 532 L CA 0.839 55.652 54.840 -0.045 0.000 0.749 532 L CB -0.570 41.473 42.059 -0.028 0.000 0.901 532 L HN 0.352 nan 8.230 nan 0.000 0.433 533 L N 0.194 121.318 121.223 -0.165 0.000 1.989 533 L HA -0.230 4.107 4.340 -0.005 0.000 0.211 533 L C 2.328 179.040 176.870 -0.263 0.000 1.071 533 L CA 1.854 56.530 54.840 -0.273 0.000 0.749 533 L CB -0.512 41.346 42.059 -0.335 0.000 0.890 533 L HN 0.105 nan 8.230 nan 0.000 0.431 534 L N -0.542 120.558 121.223 -0.206 0.000 2.191 534 L HA -0.192 4.145 4.340 -0.005 0.000 0.212 534 L C 2.297 179.124 176.870 -0.072 0.000 1.103 534 L CA 1.372 56.143 54.840 -0.116 0.000 0.769 534 L CB -0.820 41.214 42.059 -0.041 0.000 0.908 534 L HN 0.451 nan 8.230 nan 0.000 0.438 535 D N -0.038 120.317 120.400 -0.076 0.000 2.162 535 D HA -0.103 4.534 4.640 -0.005 0.000 0.203 535 D C 2.161 178.423 176.300 -0.064 0.000 0.967 535 D CA 0.928 54.902 54.000 -0.044 0.000 0.840 535 D CB 0.390 41.172 40.800 -0.029 0.000 0.972 535 D HN 0.095 nan 8.370 nan 0.000 0.482 536 V N 1.218 121.029 119.914 -0.172 0.000 2.427 536 V HA -0.160 3.957 4.120 -0.005 0.000 0.248 536 V C 2.089 178.045 176.094 -0.230 0.000 1.051 536 V CA 1.474 63.606 62.300 -0.279 0.000 1.048 536 V CB -0.444 31.029 31.823 -0.585 0.000 0.666 536 V HN 0.199 nan 8.190 nan 0.000 0.456 537 E N -0.318 119.758 120.200 -0.206 0.000 2.478 537 E HA -0.186 4.161 4.350 -0.005 0.000 0.198 537 E C 1.364 178.008 176.600 0.073 0.000 1.046 537 E CA 0.841 57.252 56.400 0.018 0.000 0.870 537 E CB -0.040 29.691 29.700 0.052 0.000 0.818 537 E HN 0.533 nan 8.360 nan 0.000 0.527 538 D N -0.699 119.730 120.400 0.048 0.000 2.360 538 D HA -0.082 4.555 4.640 -0.005 0.000 0.210 538 D C 1.342 177.695 176.300 0.090 0.000 1.047 538 D CA -0.059 53.976 54.000 0.058 0.000 0.854 538 D CB 0.074 40.895 40.800 0.034 0.000 0.936 538 D HN 0.174 nan 8.370 nan 0.000 0.514 539 Y N 1.734 122.041 120.300 0.011 0.000 2.151 539 Y HA -0.215 4.333 4.550 -0.003 0.000 0.284 539 Y C 1.729 177.672 175.900 0.072 0.000 1.166 539 Y CA 1.825 59.949 58.100 0.041 0.000 1.163 539 Y CB 0.004 38.475 38.460 0.018 0.000 0.974 539 Y HN -0.078 nan 8.280 nan 0.000 0.511 540 E N 0.523 120.688 120.200 -0.059 0.000 2.118 540 E HA -0.249 4.097 4.350 -0.005 0.000 0.195 540 E C 2.212 178.740 176.600 -0.119 0.000 0.992 540 E CA 1.516 57.819 56.400 -0.161 0.000 0.804 540 E CB -0.438 29.268 29.700 0.010 0.000 0.741 540 E HN 0.577 nan 8.360 nan 0.000 0.458 541 R N 0.801 121.271 120.500 -0.051 0.000 2.064 541 R HA 0.071 4.408 4.340 -0.005 0.000 0.221 541 R C 2.112 178.398 176.300 -0.023 0.000 1.136 541 R CA 0.415 56.504 56.100 -0.018 0.000 0.980 541 R CB 0.122 30.423 30.300 0.002 0.000 0.876 541 R HN 0.000 nan 8.270 nan 0.000 0.437 542 R N -0.458 120.025 120.500 -0.028 0.000 2.357 542 R HA -0.147 4.190 4.340 -0.005 0.000 0.202 542 R C 1.255 177.528 176.300 -0.045 0.000 1.047 542 R CA 0.753 56.839 56.100 -0.022 0.000 1.034 542 R CB -0.093 30.212 30.300 0.008 0.000 0.875 542 R HN 0.380 nan 8.270 nan 0.000 0.473 543 Y N 0.286 120.437 120.300 -0.247 0.000 2.479 543 Y HA 0.135 4.682 4.550 -0.005 0.000 0.283 543 Y C 1.623 177.427 175.900 -0.161 0.000 1.109 543 Y CA 0.519 58.445 58.100 -0.290 0.000 1.239 543 Y CB 0.290 38.383 38.460 -0.612 0.000 1.108 543 Y HN -0.108 nan 8.280 nan 0.000 0.548 544 L N 1.185 122.416 121.223 0.014 0.000 2.478 544 L HA -0.014 4.323 4.340 -0.005 0.000 0.223 544 L C 0.761 177.585 176.870 -0.077 0.000 1.140 544 L CA 0.690 55.526 54.840 -0.007 0.000 0.842 544 L CB -0.273 41.812 42.059 0.044 0.000 0.953 544 L HN 0.343 nan 8.230 nan 0.000 0.452 545 L N -2.214 118.956 121.223 -0.089 0.000 3.100 545 L HA 0.457 4.794 4.340 -0.005 0.000 0.259 545 L C 0.031 176.841 176.870 -0.100 0.000 1.316 545 L CA -0.445 54.348 54.840 -0.078 0.000 0.992 545 L CB 0.257 42.289 42.059 -0.045 0.000 1.390 545 L HN -0.007 nan 8.230 nan 0.000 0.550 546 S N -0.528 115.073 115.700 -0.164 0.000 2.570 546 S HA 0.722 5.189 4.470 -0.005 0.000 0.286 546 S C -0.166 174.334 174.600 -0.167 0.000 1.099 546 S CA -0.918 57.186 58.200 -0.159 0.000 0.913 546 S CB 1.859 64.944 63.200 -0.192 0.000 1.085 546 S HN 0.323 nan 8.310 nan 0.000 0.480 547 L N 1.924 123.080 121.223 -0.112 0.000 2.473 547 L HA 0.219 4.556 4.340 -0.005 0.000 0.265 547 L C 2.252 179.057 176.870 -0.107 0.000 1.243 547 L CA -0.342 54.444 54.840 -0.090 0.000 0.822 547 L CB 0.171 42.197 42.059 -0.055 0.000 1.101 547 L HN 0.863 nan 8.230 nan 0.000 0.507 548 E N 1.327 121.482 120.200 -0.075 0.000 2.077 548 E HA -0.229 4.118 4.350 -0.005 0.000 0.193 548 E C 1.773 178.350 176.600 -0.038 0.000 0.989 548 E CA 1.921 58.285 56.400 -0.061 0.000 0.800 548 E CB 0.069 29.750 29.700 -0.032 0.000 0.746 548 E HN 0.783 nan 8.360 nan 0.000 0.452 549 E N 0.272 120.456 120.200 -0.027 0.000 2.209 549 E HA -0.201 4.146 4.350 -0.005 0.000 0.196 549 E C 1.695 178.293 176.600 -0.003 0.000 0.993 549 E CA 1.352 57.747 56.400 -0.009 0.000 0.819 549 E CB -0.282 29.413 29.700 -0.008 0.000 0.745 549 E HN 0.337 nan 8.360 nan 0.000 0.477 550 E N 0.443 120.628 120.200 -0.025 0.000 2.285 550 E HA -0.049 4.297 4.350 -0.005 0.000 0.194 550 E C 2.074 178.687 176.600 0.021 0.000 0.997 550 E CA 0.114 56.507 56.400 -0.011 0.000 0.845 550 E CB 0.093 29.767 29.700 -0.043 0.000 0.782 550 E HN 0.261 nan 8.360 nan 0.000 0.491 551 R N 0.549 121.048 120.500 -0.002 0.000 2.083 551 R HA -0.105 4.231 4.340 -0.005 0.000 0.237 551 R C -0.500 175.919 176.300 0.198 0.000 1.137 551 R CA 1.255 57.419 56.100 0.107 0.000 0.951 551 R CB -1.912 28.439 30.300 0.086 0.000 0.851 551 R HN 0.269 nan 8.270 nan 0.000 0.434 552 P HA 0.055 nan 4.420 nan 0.000 0.217 552 P C 1.228 178.589 177.300 0.101 0.000 1.154 552 P CA 1.440 64.603 63.100 0.105 0.000 0.841 552 P CB -0.107 31.634 31.700 0.068 0.000 0.788 553 A N -0.939 121.933 122.820 0.087 0.000 1.930 553 A HA -0.062 4.255 4.320 -0.005 0.000 0.217 553 A C 1.300 178.949 177.584 0.108 0.000 1.175 553 A CA 0.744 52.830 52.037 0.081 0.000 0.627 553 A CB -1.354 17.679 19.000 0.056 0.000 0.815 553 A HN 0.131 nan 8.150 nan 0.000 0.443 557 D N 0.720 121.210 120.400 0.151 0.000 2.178 557 D HA -0.111 4.526 4.640 -0.005 0.000 0.201 557 D C 1.971 178.326 176.300 0.091 0.000 0.980 557 D CA 1.287 55.374 54.000 0.145 0.000 0.842 557 D CB 0.009 40.860 40.800 0.085 0.000 0.948 557 D HN 0.282 nan 8.370 nan 0.000 0.472 558 R N 0.278 120.781 120.500 0.004 0.000 2.075 558 R HA -0.074 4.262 4.340 -0.005 0.000 0.232 558 R C 2.173 178.413 176.300 -0.100 0.000 1.126 558 R CA 1.065 57.102 56.100 -0.106 0.000 0.963 558 R CB 0.034 30.129 30.300 -0.342 0.000 0.858 558 R HN 0.032 nan 8.270 nan 0.000 0.435 559 K N -0.621 119.720 120.400 -0.098 0.000 2.009 559 K HA -0.204 4.113 4.320 -0.005 0.000 0.210 559 K C 2.032 178.558 176.600 -0.124 0.000 1.049 559 K CA 2.146 58.349 56.287 -0.140 0.000 0.929 559 K CB -0.279 32.100 32.500 -0.201 0.000 0.714 559 K HN 0.393 nan 8.250 nan 0.000 0.440 560 H N 0.371 119.416 119.070 -0.040 0.000 2.352 560 H HA -0.088 4.465 4.556 -0.005 0.000 0.299 560 H C 1.960 177.276 175.328 -0.020 0.000 1.097 560 H CA 1.711 57.745 56.048 -0.022 0.000 1.311 560 H CB 0.158 29.912 29.762 -0.014 0.000 1.377 560 H HN 0.121 nan 8.280 nan 0.000 0.504 561 K N 0.119 120.567 120.400 0.080 0.000 2.097 561 K HA -0.065 4.252 4.320 -0.005 0.000 0.205 561 K C 2.076 178.669 176.600 -0.011 0.000 1.050 561 K CA 1.147 57.446 56.287 0.020 0.000 0.938 561 K CB 0.033 32.522 32.500 -0.019 0.000 0.718 561 K HN 0.280 nan 8.250 nan 0.000 0.442 562 I N 0.845 121.390 120.570 -0.041 0.000 2.286 562 I HA -0.336 3.831 4.170 -0.005 0.000 0.248 562 I C 2.260 178.396 176.117 0.031 0.000 1.115 562 I CA 0.950 62.230 61.300 -0.033 0.000 1.392 562 I CB -0.385 37.584 38.000 -0.052 0.000 1.065 562 I HN 0.236 nan 8.210 nan 0.000 0.418 563 C N 0.057 119.371 119.300 0.023 0.000 2.446 563 C HA 0.001 4.458 4.460 -0.005 0.000 0.279 563 C C 1.989 177.056 174.990 0.128 0.000 1.366 563 C CA -0.004 59.064 59.018 0.083 0.000 1.763 563 C CB -0.909 26.844 27.740 0.021 0.000 1.929 563 C HN 0.379 nan 8.230 nan 0.000 0.509 567 D N 0.941 121.313 120.400 -0.047 0.000 2.224 567 D HA -0.066 4.571 4.640 -0.005 0.000 0.205 567 D C 1.132 177.350 176.300 -0.135 0.000 0.965 567 D CA 1.378 55.290 54.000 -0.147 0.000 0.852 567 D CB -0.124 40.659 40.800 -0.028 0.000 0.947 567 D HN 0.382 nan 8.370 nan 0.000 0.494 568 N N -0.016 118.669 118.700 -0.025 0.000 2.459 568 N HA -0.053 4.684 4.740 -0.005 0.000 0.181 568 N C 1.384 177.004 175.510 0.182 0.000 1.046 568 N CA 0.285 53.370 53.050 0.060 0.000 0.904 568 N CB 0.100 38.644 38.487 0.094 0.000 0.964 568 N HN 0.152 nan 8.380 nan 0.000 0.444 569 L N 0.431 121.710 121.223 0.093 0.000 2.116 569 L HA 0.133 4.469 4.340 -0.005 0.000 0.200 569 L C 2.150 179.157 176.870 0.227 0.000 1.084 569 L CA 1.099 56.094 54.840 0.259 0.000 0.766 569 L CB -0.614 41.556 42.059 0.186 0.000 0.930 569 L HN -0.075 nan 8.230 nan 0.000 0.453 570 R N 0.407 120.791 120.500 -0.192 0.000 2.120 570 R HA 0.016 4.353 4.340 -0.005 0.000 0.234 570 R C 1.045 177.163 176.300 -0.303 0.000 1.123 570 R CA 0.877 56.840 56.100 -0.229 0.000 0.975 570 R CB -1.083 28.961 30.300 -0.427 0.000 0.866 570 R HN 0.525 nan 8.270 nan 0.000 0.446 571 G N 1.808 110.286 108.800 -0.536 0.000 2.225 571 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.264 571 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.264 571 G C 0.071 174.707 174.900 -0.441 0.000 1.060 571 G CA 0.732 45.273 45.100 -0.932 0.000 0.833 571 G HN 0.409 nan 8.290 nan 0.000 0.498 578 R N 3.456 123.948 120.500 -0.013 0.000 2.537 578 R HA 0.098 4.434 4.340 -0.005 0.000 0.281 578 R C -2.168 174.119 176.300 -0.022 0.000 0.988 578 R CA -0.707 55.383 56.100 -0.017 0.000 1.077 578 R CB 0.117 30.411 30.300 -0.011 0.000 0.932 578 R HN 0.141 nan 8.270 nan 0.000 0.409 579 P HA -0.041 nan 4.420 nan 0.000 0.267 579 P C -0.653 176.637 177.300 -0.017 0.000 1.200 579 P CA -0.026 63.045 63.100 -0.049 0.000 0.772 579 P CB 0.485 32.127 31.700 -0.095 0.000 0.855 580 S N 0.273 115.975 115.700 0.003 0.000 2.525 580 S HA -0.026 4.440 4.470 -0.005 0.000 0.285 580 S C 0.798 175.433 174.600 0.059 0.000 1.283 580 S CA -0.288 57.930 58.200 0.030 0.000 1.072 580 S CB 0.149 63.375 63.200 0.043 0.000 0.867 580 S HN 0.455 nan 8.310 nan 0.000 0.492 581 D N 1.014 121.443 120.400 0.049 0.000 2.392 581 D HA -0.090 4.547 4.640 -0.005 0.000 0.228 581 D C 1.221 177.584 176.300 0.104 0.000 1.003 581 D CA 0.922 54.969 54.000 0.078 0.000 0.917 581 D CB 0.039 40.871 40.800 0.053 0.000 0.890 581 D HN 0.739 nan 8.370 nan 0.000 0.532 582 D N -1.044 119.402 120.400 0.077 0.000 2.277 582 D HA -0.161 4.476 4.640 -0.005 0.000 0.209 582 D C 1.786 178.136 176.300 0.083 0.000 0.970 582 D CA 0.353 54.375 54.000 0.036 0.000 0.874 582 D CB -0.061 40.729 40.800 -0.016 0.000 0.982 582 D HN 0.367 nan 8.370 nan 0.000 0.504 583 H N 0.336 119.432 119.070 0.043 0.000 2.319 583 H HA -0.214 4.342 4.556 -0.001 0.000 0.297 583 H C 1.853 177.236 175.328 0.092 0.000 1.097 583 H CA 1.470 57.549 56.048 0.052 0.000 1.285 583 H CB -0.643 29.148 29.762 0.048 0.000 1.368 583 H HN 0.209 nan 8.280 nan 0.000 0.495 584 F N 0.917 120.980 119.950 0.188 0.000 2.325 584 F HA -0.060 4.470 4.527 0.005 0.000 0.299 584 F C 2.277 178.112 175.800 0.058 0.000 1.090 584 F CA 0.805 58.883 58.000 0.128 0.000 1.392 584 F CB -0.472 38.596 39.000 0.115 0.000 1.053 584 F HN -0.024 nan 8.300 nan 0.000 0.521 585 V N 0.611 120.505 119.914 -0.033 0.000 2.307 585 V HA -0.268 3.849 4.120 -0.005 0.000 0.245 585 V C 2.464 178.505 176.094 -0.087 0.000 1.045 585 V CA 1.860 64.107 62.300 -0.089 0.000 1.024 585 V CB -0.713 31.106 31.823 -0.007 0.000 0.651 585 V HN 0.304 nan 8.190 nan 0.000 0.449 586 Q N -0.169 119.583 119.800 -0.080 0.000 2.135 586 Q HA -0.048 4.289 4.340 -0.005 0.000 0.204 586 Q C 1.333 177.264 176.000 -0.116 0.000 0.981 586 Q CA 1.170 56.937 55.803 -0.059 0.000 0.856 586 Q CB -0.360 28.325 28.738 -0.089 0.000 0.902 586 Q HN 0.537 nan 8.270 nan 0.000 0.425 590 I N 1.427 121.951 120.570 -0.075 0.000 2.412 590 I HA 0.425 4.592 4.170 -0.005 0.000 0.296 590 I C 1.420 177.504 176.117 -0.056 0.000 0.987 590 I CA -0.004 61.260 61.300 -0.060 0.000 1.180 590 I CB 0.784 38.753 38.000 -0.053 0.000 1.340 590 I HN 0.059 nan 8.210 nan 0.000 0.455 591 R N 3.379 123.850 120.500 -0.048 0.000 2.132 591 R HA -0.234 4.102 4.340 -0.005 0.000 0.233 591 R C 1.682 177.966 176.300 -0.027 0.000 1.125 591 R CA 1.917 57.992 56.100 -0.040 0.000 0.914 591 R CB -0.275 30.004 30.300 -0.036 0.000 0.845 591 R HN 0.482 nan 8.270 nan 0.000 0.431 592 K N -0.005 120.381 120.400 -0.023 0.000 2.360 592 K HA -0.092 4.224 4.320 -0.005 0.000 0.201 592 K C 1.932 178.548 176.600 0.026 0.000 1.046 592 K CA 1.150 57.436 56.287 -0.002 0.000 0.945 592 K CB -0.059 32.420 32.500 -0.036 0.000 0.750 592 K HN 0.341 nan 8.250 nan 0.000 0.464 593 G N 0.831 109.630 108.800 -0.002 0.000 2.394 593 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.215 593 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.215 593 G C 1.215 176.112 174.900 -0.005 0.000 1.165 593 G CA 0.369 45.469 45.100 -0.000 0.000 0.784 593 G HN 0.228 nan 8.290 nan 0.000 0.535 594 K N 0.065 120.446 120.400 -0.032 0.000 2.217 594 K HA 0.072 4.389 4.320 -0.005 0.000 0.202 594 K C 1.509 178.102 176.600 -0.012 0.000 1.051 594 K CA 0.191 56.452 56.287 -0.043 0.000 0.952 594 K CB 0.044 32.498 32.500 -0.076 0.000 0.736 594 K HN 0.181 nan 8.250 nan 0.000 0.453 598 A N 0.572 123.390 122.820 -0.003 0.000 2.019 598 A HA -0.160 4.157 4.320 -0.005 0.000 0.219 598 A C 2.008 179.568 177.584 -0.039 0.000 1.164 598 A CA 2.224 54.224 52.037 -0.061 0.000 0.644 598 A CB -0.365 18.606 19.000 -0.049 0.000 0.805 598 A HN 0.598 nan 8.150 nan 0.000 0.449 599 R N -0.966 119.546 120.500 0.019 0.000 2.223 599 R HA 0.283 4.620 4.340 -0.005 0.000 0.198 599 R C 1.546 177.951 176.300 0.174 0.000 0.984 599 R CA 0.718 56.854 56.100 0.060 0.000 1.018 599 R CB -0.119 30.222 30.300 0.068 0.000 0.945 599 R HN 0.526 nan 8.270 nan 0.000 0.479 600 I N 0.637 121.299 120.570 0.154 0.000 2.716 600 I HA -0.150 4.016 4.170 -0.005 0.000 0.259 600 I C 1.929 178.154 176.117 0.181 0.000 1.172 600 I CA 0.699 62.139 61.300 0.232 0.000 1.478 600 I CB -0.066 38.030 38.000 0.160 0.000 1.104 600 I HN 0.096 nan 8.210 nan 0.000 0.439 601 L N 1.657 122.912 121.223 0.053 0.000 1.989 601 L HA -0.156 4.180 4.340 -0.005 0.000 0.211 601 L C -0.108 176.726 176.870 -0.061 0.000 1.071 601 L CA 1.749 56.576 54.840 -0.022 0.000 0.749 601 L CB -2.091 39.867 42.059 -0.167 0.000 0.890 601 L HN 0.212 nan 8.230 nan 0.000 0.431 602 P HA -0.189 nan 4.420 nan 0.000 0.219 602 P C 1.390 178.499 177.300 -0.319 0.000 1.146 602 P CA 1.650 64.582 63.100 -0.281 0.000 0.808 602 P CB -0.047 31.388 31.700 -0.441 0.000 0.779 603 F N -0.465 119.451 119.950 -0.057 0.000 2.335 603 F HA 0.091 4.613 4.527 -0.008 0.000 0.296 603 F C 1.774 177.522 175.800 -0.085 0.000 1.091 603 F CA 0.135 58.093 58.000 -0.069 0.000 1.399 603 F CB -0.995 37.970 39.000 -0.058 0.000 1.067 603 F HN -0.255 nan 8.300 nan 0.000 0.520 604 L N 0.773 122.053 121.223 0.094 0.000 2.483 604 L HA 0.082 4.419 4.340 -0.005 0.000 0.275 604 L C 1.066 177.887 176.870 -0.082 0.000 1.220 604 L CA -0.494 54.340 54.840 -0.009 0.000 0.833 604 L CB 0.223 42.283 42.059 0.001 0.000 1.102 604 L HN 0.111 nan 8.230 nan 0.000 0.490 605 S N 0.219 115.833 115.700 -0.142 0.000 2.608 605 S HA 0.071 4.538 4.470 -0.005 0.000 0.261 605 S C 1.087 175.602 174.600 -0.143 0.000 1.314 605 S CA -0.368 57.741 58.200 -0.152 0.000 0.992 605 S CB 1.083 64.183 63.200 -0.166 0.000 0.935 605 S HN 0.648 nan 8.310 nan 0.000 0.564 606 T N 0.752 115.222 114.554 -0.140 0.000 2.759 606 T HA -0.127 4.220 4.350 -0.005 0.000 0.269 606 T C 1.715 176.378 174.700 -0.060 0.000 1.042 606 T CA 1.973 64.013 62.100 -0.099 0.000 1.140 606 T CB -0.534 68.285 68.868 -0.082 0.000 0.864 606 T HN 0.810 nan 8.240 nan 0.000 0.455 607 E N 1.328 121.475 120.200 -0.089 0.000 2.047 607 E HA -0.104 4.243 4.350 -0.005 0.000 0.191 607 E C 2.313 178.847 176.600 -0.110 0.000 0.987 607 E CA 1.352 57.703 56.400 -0.082 0.000 0.799 607 E CB -0.226 29.416 29.700 -0.096 0.000 0.752 607 E HN 0.530 nan 8.360 nan 0.000 0.449 608 Q N -0.329 119.327 119.800 -0.239 0.000 2.084 608 Q HA -0.111 4.225 4.340 -0.005 0.000 0.202 608 Q C 2.196 178.166 176.000 -0.050 0.000 0.978 608 Q CA 1.562 57.124 55.803 -0.402 0.000 0.844 608 Q CB -0.250 27.989 28.738 -0.832 0.000 0.898 608 Q HN 0.385 nan 8.270 nan 0.000 0.426 609 A N 0.919 123.727 122.820 -0.020 0.000 1.969 609 A HA -0.026 4.291 4.320 -0.005 0.000 0.218 609 A C 2.262 179.934 177.584 0.148 0.000 1.169 609 A CA 1.335 53.431 52.037 0.098 0.000 0.635 609 A CB -0.607 18.437 19.000 0.074 0.000 0.810 609 A HN 0.382 nan 8.150 nan 0.000 0.445 610 A N -0.315 122.553 122.820 0.079 0.000 1.969 610 A HA -0.171 4.146 4.320 -0.005 0.000 0.218 610 A C 1.931 179.549 177.584 0.056 0.000 1.169 610 A CA 1.819 53.897 52.037 0.068 0.000 0.635 610 A CB -0.410 18.611 19.000 0.034 0.000 0.810 610 A HN 0.537 nan 8.150 nan 0.000 0.445 611 D N 0.085 120.522 120.400 0.062 0.000 2.103 611 D HA -0.113 4.524 4.640 -0.005 0.000 0.199 611 D C 1.893 178.198 176.300 0.008 0.000 0.978 611 D CA 1.047 55.076 54.000 0.049 0.000 0.829 611 D CB -0.121 40.744 40.800 0.108 0.000 0.981 611 D HN 0.259 nan 8.370 nan 0.000 0.464 612 I N 1.291 121.882 120.570 0.035 0.000 2.208 612 I HA -0.184 3.983 4.170 -0.005 0.000 0.245 612 I C 1.724 177.906 176.117 0.108 0.000 1.097 612 I CA 0.397 61.656 61.300 -0.068 0.000 1.363 612 I CB -1.259 36.790 38.000 0.081 0.000 1.051 612 I HN 0.134 nan 8.210 nan 0.000 0.413 616 T N 2.498 117.211 114.554 0.265 0.000 2.746 616 T HA 0.015 4.361 4.350 -0.005 0.000 0.267 616 T C 2.235 177.063 174.700 0.214 0.000 1.039 616 T CA 1.652 63.935 62.100 0.305 0.000 1.142 616 T CB -0.411 68.642 68.868 0.309 0.000 0.866 616 T HN 0.497 nan 8.240 nan 0.000 0.444 617 A N 1.375 124.278 122.820 0.139 0.000 1.929 617 A HA 0.002 4.319 4.320 -0.005 0.000 0.216 617 A C 2.262 179.974 177.584 0.214 0.000 1.176 617 A CA 1.439 53.563 52.037 0.145 0.000 0.628 617 A CB -0.498 18.538 19.000 0.060 0.000 0.816 617 A HN 0.421 nan 8.150 nan 0.000 0.444 618 R N -0.509 120.091 120.500 0.167 0.000 2.148 618 R HA -0.057 4.280 4.340 -0.005 0.000 0.227 618 R C 0.059 176.505 176.300 0.244 0.000 1.103 618 R CA 1.479 57.679 56.100 0.168 0.000 0.983 618 R CB -0.042 30.315 30.300 0.095 0.000 0.874 618 R HN 0.392 nan 8.270 nan 0.000 0.451 619 N N 0.407 119.240 118.700 0.222 0.000 2.338 619 N HA 0.006 4.743 4.740 -0.005 0.000 0.251 619 N C 0.527 176.162 175.510 0.207 0.000 1.199 619 N CA -0.077 53.098 53.050 0.208 0.000 0.879 619 N CB 0.892 39.485 38.487 0.177 0.000 1.159 619 N HN 0.118 nan 8.380 nan 0.000 0.514 620 L N 2.092 123.415 121.223 0.165 0.000 2.005 620 L HA 0.093 4.430 4.340 -0.005 0.000 0.207 620 L C -0.866 176.022 176.870 0.029 0.000 1.072 620 L CA 2.127 57.035 54.840 0.113 0.000 0.744 620 L CB -1.171 40.960 42.059 0.121 0.000 0.895 620 L HN -0.004 nan 8.230 nan 0.000 0.433 621 P HA -0.256 nan 4.420 nan 0.000 0.216 621 P C 1.747 179.057 177.300 0.017 0.000 1.157 621 P CA 1.755 64.790 63.100 -0.107 0.000 0.880 621 P CB -0.286 31.288 31.700 -0.210 0.000 0.791 622 F N 0.101 120.024 119.950 -0.045 0.000 2.102 622 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 622 F C 2.000 177.786 175.800 -0.024 0.000 1.105 622 F CA 1.429 59.416 58.000 -0.022 0.000 1.239 622 F CB -0.931 38.067 39.000 -0.004 0.000 0.991 622 F HN -0.273 nan 8.300 nan 0.000 0.474 623 L N 0.132 121.389 121.223 0.056 0.000 2.127 623 L HA -0.245 4.091 4.340 -0.005 0.000 0.211 623 L C 2.476 179.258 176.870 -0.146 0.000 1.089 623 L CA 1.297 56.094 54.840 -0.071 0.000 0.757 623 L CB -0.744 41.347 42.059 0.053 0.000 0.899 623 L HN 0.261 nan 8.230 nan 0.000 0.434 624 I N -0.086 120.435 120.570 -0.082 0.000 2.252 624 I HA -0.293 3.874 4.170 -0.005 0.000 0.245 624 I C 2.697 178.741 176.117 -0.122 0.000 1.102 624 I CA 1.232 62.492 61.300 -0.066 0.000 1.385 624 I CB -0.280 37.714 38.000 -0.011 0.000 1.064 624 I HN 0.247 nan 8.210 nan 0.000 0.414 625 K N 1.122 121.417 120.400 -0.176 0.000 2.103 625 K HA -0.195 4.122 4.320 -0.005 0.000 0.207 625 K C 1.916 178.368 176.600 -0.247 0.000 1.048 625 K CA 1.348 57.518 56.287 -0.195 0.000 0.930 625 K CB 0.165 32.535 32.500 -0.216 0.000 0.716 625 K HN 0.027 nan 8.250 nan 0.000 0.444 626 K N 0.523 120.701 120.400 -0.371 0.000 2.418 626 K HA -0.063 4.254 4.320 -0.005 0.000 0.195 626 K C 1.076 177.558 176.600 -0.198 0.000 1.035 626 K CA 0.906 56.997 56.287 -0.326 0.000 1.003 626 K CB 0.109 32.329 32.500 -0.467 0.000 0.793 626 K HN 0.274 nan 8.250 nan 0.000 0.494 627 D N 0.441 120.742 120.400 -0.166 0.000 2.354 627 D HA 0.086 4.723 4.640 -0.005 0.000 0.209 627 D C 1.527 177.778 176.300 -0.081 0.000 1.015 627 D CA 0.478 54.410 54.000 -0.113 0.000 0.867 627 D CB 0.331 41.069 40.800 -0.102 0.000 0.933 627 D HN 0.044 nan 8.370 nan 0.000 0.520 628 A N 0.345 123.115 122.820 -0.084 0.000 1.903 628 A HA -0.310 4.006 4.320 -0.005 0.000 0.219 628 A C 2.095 179.650 177.584 -0.048 0.000 1.191 628 A CA 1.957 53.959 52.037 -0.058 0.000 0.638 628 A CB -0.644 18.319 19.000 -0.061 0.000 0.823 628 A HN 0.400 nan 8.150 nan 0.000 0.451 629 Q N -0.787 118.979 119.800 -0.056 0.000 2.016 629 Q HA -0.140 4.197 4.340 -0.005 0.000 0.200 629 Q C 1.605 177.581 176.000 -0.039 0.000 0.978 629 Q CA 1.410 57.186 55.803 -0.045 0.000 0.833 629 Q CB -0.240 28.469 28.738 -0.049 0.000 0.895 629 Q HN 0.629 nan 8.270 nan 0.000 0.427 630 D N 0.644 121.016 120.400 -0.047 0.000 2.120 630 D HA -0.064 4.573 4.640 -0.005 0.000 0.202 630 D C -0.240 176.040 176.300 -0.033 0.000 0.972 630 D CA 0.606 54.582 54.000 -0.040 0.000 0.837 630 D CB 0.005 40.775 40.800 -0.049 0.000 0.989 630 D HN 0.198 nan 8.370 nan 0.000 0.469 631 E N -0.665 119.513 120.200 -0.037 0.000 2.260 631 E HA -0.140 4.207 4.350 -0.005 0.000 0.204 631 E C 0.165 176.752 176.600 -0.023 0.000 1.319 631 E CA 0.094 56.479 56.400 -0.024 0.000 0.679 631 E CB -1.294 28.400 29.700 -0.010 0.000 1.158 631 E HN 0.283 nan 8.360 nan 0.000 0.376 632 V N -2.861 117.028 119.914 -0.042 0.000 3.337 632 V HA 0.218 4.334 4.120 -0.005 0.000 0.307 632 V C 1.417 177.467 176.094 -0.074 0.000 1.505 632 V CA -0.085 62.190 62.300 -0.042 0.000 1.072 632 V CB 0.076 31.875 31.823 -0.040 0.000 0.929 632 V HN 0.380 nan 8.190 nan 0.000 0.455 633 L N 0.908 122.062 121.223 -0.116 0.000 2.083 633 L HA 0.043 4.380 4.340 -0.005 0.000 0.209 633 L C 0.131 176.874 176.870 -0.213 0.000 1.083 633 L CA 1.792 56.470 54.840 -0.270 0.000 0.752 633 L CB -1.447 40.374 42.059 -0.398 0.000 0.899 633 L HN 0.346 nan 8.230 nan 0.000 0.433 634 P HA -0.210 nan 4.420 nan 0.000 0.219 634 P C 1.700 179.073 177.300 0.121 0.000 1.144 634 P CA 1.603 64.798 63.100 0.158 0.000 0.806 634 P CB -0.517 31.254 31.700 0.119 0.000 0.771 635 C N -2.209 117.112 119.300 0.034 0.000 2.432 635 C HA 0.035 4.492 4.460 -0.005 0.000 0.282 635 C C 2.574 177.577 174.990 0.021 0.000 1.388 635 C CA -0.054 58.978 59.018 0.024 0.000 1.777 635 C CB -2.242 25.496 27.740 -0.004 0.000 1.882 635 C HN 0.080 nan 8.230 nan 0.000 0.520 636 L N 0.013 121.251 121.223 0.024 0.000 2.554 636 L HA 0.103 4.440 4.340 -0.005 0.000 0.226 636 L C 2.543 179.570 176.870 0.262 0.000 1.137 636 L CA 0.150 55.004 54.840 0.022 0.000 0.863 636 L CB -0.527 41.548 42.059 0.027 0.000 0.985 636 L HN 0.287 nan 8.230 nan 0.000 0.451 637 L N -0.692 120.760 121.223 0.382 0.000 2.093 637 L HA -0.147 4.190 4.340 -0.005 0.000 0.208 637 L C 2.653 179.675 176.870 0.253 0.000 1.085 637 L CA 1.637 56.734 54.840 0.428 0.000 0.755 637 L CB -0.395 41.870 42.059 0.342 0.000 0.904 637 L HN 0.166 nan 8.230 nan 0.000 0.435 638 S N -0.208 115.579 115.700 0.144 0.000 2.345 638 S HA -0.044 4.423 4.470 -0.005 0.000 0.220 638 S C -0.298 174.341 174.600 0.066 0.000 1.031 638 S CA 1.480 59.734 58.200 0.089 0.000 0.996 638 S CB -1.169 62.059 63.200 0.045 0.000 0.882 638 S HN 0.412 nan 8.310 nan 0.000 0.445 639 P HA -0.066 nan 4.420 nan 0.000 0.217 639 P C 0.980 178.285 177.300 0.007 0.000 1.150 639 P CA 1.071 64.122 63.100 -0.083 0.000 0.832 639 P CB -0.283 31.268 31.700 -0.249 0.000 0.787 640 F N 0.657 120.685 119.950 0.130 0.000 2.186 640 F HA -0.073 4.450 4.527 -0.008 0.000 0.299 640 F C 2.904 178.780 175.800 0.127 0.000 1.090 640 F CA 1.136 59.218 58.000 0.136 0.000 1.307 640 F CB -1.546 37.559 39.000 0.174 0.000 1.019 640 F HN -0.028 nan 8.300 nan 0.000 0.489 641 S N -0.017 115.870 115.700 0.311 0.000 2.399 641 S HA -0.126 4.341 4.470 -0.005 0.000 0.231 641 S C 2.075 176.860 174.600 0.309 0.000 1.022 641 S CA 1.019 59.371 58.200 0.253 0.000 0.983 641 S CB -0.324 63.000 63.200 0.207 0.000 0.803 641 S HN 0.343 nan 8.310 nan 0.000 0.480 642 L N 0.617 121.995 121.223 0.258 0.000 2.179 642 L HA 0.057 4.393 4.340 -0.005 0.000 0.208 642 L C 2.352 179.439 176.870 0.362 0.000 1.096 642 L CA 0.484 55.486 54.840 0.271 0.000 0.779 642 L CB -0.455 41.695 42.059 0.152 0.000 0.922 642 L HN 0.339 nan 8.230 nan 0.000 0.443 643 L N 0.170 121.580 121.223 0.311 0.000 2.093 643 L HA -0.157 4.179 4.340 -0.005 0.000 0.208 643 L C 2.273 179.318 176.870 0.291 0.000 1.085 643 L CA 1.620 56.652 54.840 0.320 0.000 0.755 643 L CB -0.371 41.849 42.059 0.268 0.000 0.904 643 L HN 0.116 nan 8.230 nan 0.000 0.435 644 L N -1.525 119.811 121.223 0.188 0.000 2.127 644 L HA -0.241 4.096 4.340 -0.005 0.000 0.211 644 L C 1.924 178.739 176.870 -0.091 0.000 1.089 644 L CA 1.214 56.055 54.840 0.003 0.000 0.757 644 L CB -0.815 41.161 42.059 -0.140 0.000 0.899 644 L HN 0.293 nan 8.230 nan 0.000 0.434 645 Y N -1.616 118.696 120.300 0.020 0.000 2.578 645 Y HA -0.039 4.509 4.550 -0.005 0.000 0.297 645 Y C 2.161 177.923 175.900 -0.230 0.000 1.176 645 Y CA 0.456 58.493 58.100 -0.104 0.000 1.315 645 Y CB -0.335 38.029 38.460 -0.160 0.000 1.031 645 Y HN 0.232 nan 8.280 nan 0.000 0.524 646 H N -1.159 117.989 119.070 0.129 0.000 2.705 646 H HA 0.298 4.851 4.556 -0.005 0.000 0.269 646 H C -0.006 175.350 175.328 0.047 0.000 0.998 646 H CA 0.163 56.259 56.048 0.080 0.000 1.193 646 H CB 0.706 30.507 29.762 0.065 0.000 1.485 646 H HN 0.164 nan 8.280 nan 0.000 0.521 647 L N 2.630 123.926 121.223 0.122 0.000 2.295 647 L HA 0.325 4.661 4.340 -0.005 0.000 0.285 647 L C -2.094 174.802 176.870 0.043 0.000 1.035 647 L CA -1.994 52.888 54.840 0.069 0.000 0.806 647 L CB 1.426 43.515 42.059 0.050 0.000 1.214 647 L HN -0.111 nan 8.230 nan 0.000 0.426 648 P HA 0.202 nan 4.420 nan 0.000 0.293 648 P C 0.425 177.757 177.300 0.053 0.000 1.298 648 P CA -0.466 62.661 63.100 0.045 0.000 0.757 648 P CB 0.553 32.270 31.700 0.028 0.000 1.262 649 S N -0.970 114.774 115.700 0.074 0.000 2.382 649 S HA -0.108 4.359 4.470 -0.005 0.000 0.228 649 S C 1.925 176.432 174.600 -0.153 0.000 1.027 649 S CA 1.168 59.398 58.200 0.050 0.000 0.991 649 S CB -1.002 62.242 63.200 0.073 0.000 0.823 649 S HN 0.179 nan 8.310 nan 0.000 0.469 650 V N 1.867 121.711 119.914 -0.117 0.000 2.255 650 V HA -0.200 3.917 4.120 -0.005 0.000 0.247 650 V C 2.453 178.479 176.094 -0.114 0.000 1.051 650 V CA 2.104 64.322 62.300 -0.136 0.000 1.018 650 V CB -1.067 30.706 31.823 -0.083 0.000 0.641 650 V HN 0.436 nan 8.190 nan 0.000 0.445 651 S N -0.198 115.465 115.700 -0.062 0.000 2.368 651 S HA -0.108 4.358 4.470 -0.005 0.000 0.225 651 S C 1.944 176.516 174.600 -0.047 0.000 1.030 651 S CA 1.293 59.468 58.200 -0.043 0.000 0.999 651 S CB -0.295 62.898 63.200 -0.012 0.000 0.844 651 S HN 0.367 nan 8.310 nan 0.000 0.459 652 I N 2.469 123.020 120.570 -0.032 0.000 2.127 652 I HA -0.171 3.996 4.170 -0.005 0.000 0.241 652 I C 2.890 178.979 176.117 -0.047 0.000 1.075 652 I CA 2.039 63.340 61.300 0.003 0.000 1.334 652 I CB -2.179 35.897 38.000 0.126 0.000 1.040 652 I HN 0.445 nan 8.210 nan 0.000 0.405 653 T N -1.847 112.601 114.554 -0.177 0.000 2.746 653 T HA -0.106 4.241 4.350 -0.005 0.000 0.267 653 T C 2.066 176.674 174.700 -0.155 0.000 1.039 653 T CA 1.603 63.549 62.100 -0.257 0.000 1.142 653 T CB -0.675 67.901 68.868 -0.487 0.000 0.866 653 T HN 0.164 nan 8.240 nan 0.000 0.444 654 S N 1.772 117.393 115.700 -0.132 0.000 2.382 654 S HA 0.079 4.546 4.470 -0.005 0.000 0.228 654 S C 1.966 176.525 174.600 -0.068 0.000 1.027 654 S CA 1.108 59.253 58.200 -0.093 0.000 0.991 654 S CB -0.567 62.586 63.200 -0.078 0.000 0.823 654 S HN 0.421 nan 8.310 nan 0.000 0.469 655 L N 0.754 121.942 121.223 -0.059 0.000 2.156 655 L HA -0.015 4.322 4.340 -0.005 0.000 0.208 655 L C 2.174 179.019 176.870 -0.042 0.000 1.095 655 L CA 0.794 55.605 54.840 -0.048 0.000 0.770 655 L CB -0.431 41.598 42.059 -0.049 0.000 0.914 655 L HN 0.280 nan 8.230 nan 0.000 0.439 656 L N -0.705 120.493 121.223 -0.041 0.000 2.093 656 L HA -0.160 4.176 4.340 -0.005 0.000 0.208 656 L C 2.870 179.721 176.870 -0.032 0.000 1.085 656 L CA 1.092 55.916 54.840 -0.026 0.000 0.755 656 L CB -0.385 41.668 42.059 -0.010 0.000 0.904 656 L HN 0.225 nan 8.230 nan 0.000 0.435 657 R N -0.496 119.973 120.500 -0.052 0.000 2.075 657 R HA -0.205 4.132 4.340 -0.005 0.000 0.232 657 R C 2.230 178.489 176.300 -0.067 0.000 1.126 657 R CA 1.384 57.450 56.100 -0.057 0.000 0.963 657 R CB -0.340 29.919 30.300 -0.067 0.000 0.858 657 R HN 0.253 nan 8.270 nan 0.000 0.435 658 Q N 1.116 120.877 119.800 -0.064 0.000 2.083 658 Q HA -0.049 4.288 4.340 -0.005 0.000 0.198 658 Q C 0.798 176.757 176.000 -0.067 0.000 0.969 658 Q CA 0.869 56.626 55.803 -0.078 0.000 0.838 658 Q CB -0.245 28.467 28.738 -0.044 0.000 0.900 658 Q HN 0.104 nan 8.270 nan 0.000 0.436 662 L N 1.603 122.772 121.223 -0.090 0.000 2.395 662 L HA 0.560 4.897 4.340 -0.005 0.000 0.269 662 L C -1.329 175.511 176.870 -0.051 0.000 1.133 662 L CA -1.435 53.375 54.840 -0.050 0.000 0.812 662 L CB 0.435 42.473 42.059 -0.035 0.000 1.125 662 L HN 0.195 nan 8.230 nan 0.000 0.452 663 P HA -0.025 nan 4.420 nan 0.000 0.265 663 P C -0.191 177.090 177.300 -0.032 0.000 1.187 663 P CA -0.238 62.844 63.100 -0.029 0.000 0.766 663 P CB 0.582 32.272 31.700 -0.017 0.000 0.820 664 Q N 1.726 121.508 119.800 -0.031 0.000 2.170 664 Q HA -0.113 4.224 4.340 -0.005 0.000 0.203 664 Q C 1.846 177.829 176.000 -0.027 0.000 0.976 664 Q CA 2.004 57.788 55.803 -0.031 0.000 0.858 664 Q CB -1.148 27.574 28.738 -0.027 0.000 0.907 664 Q HN 0.673 nan 8.270 nan 0.000 0.433 665 S N 0.233 115.919 115.700 -0.023 0.000 2.547 665 S HA 0.220 4.687 4.470 -0.005 0.000 0.235 665 S C 1.355 175.942 174.600 -0.023 0.000 0.980 665 S CA 0.666 58.853 58.200 -0.020 0.000 0.941 665 S CB -0.180 63.011 63.200 -0.016 0.000 0.763 665 S HN 0.466 nan 8.310 nan 0.000 0.532 666 A N -0.171 122.634 122.820 -0.026 0.000 2.945 666 A HA -0.064 4.253 4.320 -0.005 0.000 0.263 666 A C 0.720 178.290 177.584 -0.024 0.000 1.293 666 A CA 0.773 52.793 52.037 -0.028 0.000 0.944 666 A CB -2.466 16.514 19.000 -0.033 0.000 1.093 666 A HN 1.792 nan 8.150 nan 0.000 0.786 667 A N 1.189 123.998 122.820 -0.019 0.000 2.347 667 A HA 0.569 4.886 4.320 -0.005 0.000 0.287 667 A C 0.884 178.464 177.584 -0.007 0.000 1.199 667 A CA 0.652 52.679 52.037 -0.016 0.000 0.851 667 A CB -0.309 18.684 19.000 -0.013 0.000 1.118 667 A HN 1.775 nan 8.150 nan 0.000 0.525 668 T N 2.574 117.121 114.554 -0.011 0.000 2.738 668 T HA 0.344 4.690 4.350 -0.005 0.000 0.277 668 T C -2.146 172.572 174.700 0.031 0.000 0.981 668 T CA -0.831 61.276 62.100 0.012 0.000 1.211 668 T CB -0.641 68.216 68.868 -0.018 0.000 0.932 668 T HN 0.463 nan 8.240 nan 0.000 0.522 669 P HA 0.410 nan 4.420 nan 0.000 0.271 669 P C 0.441 177.781 177.300 0.068 0.000 1.216 669 P CA -0.643 62.484 63.100 0.045 0.000 0.776 669 P CB 0.654 32.377 31.700 0.039 0.000 0.881 670 A N 2.213 125.066 122.820 0.054 0.000 2.169 670 A HA 0.188 4.504 4.320 -0.005 0.000 0.210 670 A C 0.493 178.107 177.584 0.050 0.000 1.168 670 A CA 0.800 52.875 52.037 0.063 0.000 0.813 670 A CB -0.280 18.749 19.000 0.048 0.000 0.861 670 A HN 0.411 nan 8.150 nan 0.000 0.481 671 L N -1.857 119.389 121.223 0.039 0.000 2.271 671 L HA 0.537 4.873 4.340 -0.005 0.000 0.265 671 L C 0.714 177.601 176.870 0.029 0.000 1.013 671 L CA -0.218 54.639 54.840 0.029 0.000 0.820 671 L CB 1.389 43.463 42.059 0.024 0.000 1.352 671 L HN 0.050 nan 8.230 nan 0.000 0.443 672 S N 0.106 115.819 115.700 0.023 0.000 2.652 672 S HA 0.595 5.062 4.470 -0.005 0.000 0.270 672 S C -0.618 174.001 174.600 0.031 0.000 1.243 672 S CA -0.450 57.764 58.200 0.024 0.000 0.999 672 S CB 0.367 63.578 63.200 0.017 0.000 0.973 672 S HN 0.756 nan 8.310 nan 0.000 0.544 673 N N 1.371 120.095 118.700 0.041 0.000 2.240 673 N HA 0.540 5.277 4.740 -0.005 0.000 0.302 673 N C -2.625 172.927 175.510 0.071 0.000 1.106 673 N CA -1.686 51.397 53.050 0.054 0.000 0.778 673 N CB 1.238 39.760 38.487 0.058 0.000 1.431 673 N HN 0.130 nan 8.380 nan 0.000 0.479 674 P HA -0.200 nan 4.420 nan 0.000 0.216 674 P C 0.767 178.117 177.300 0.083 0.000 1.150 674 P CA 1.452 64.591 63.100 0.065 0.000 0.843 674 P CB 0.017 31.755 31.700 0.062 0.000 0.787 675 H N -0.834 118.254 119.070 0.029 0.000 2.256 675 H HA -0.127 4.425 4.556 -0.006 0.000 0.299 675 H C 1.871 177.217 175.328 0.029 0.000 1.071 675 H CA 1.535 57.604 56.048 0.035 0.000 1.280 675 H CB -0.828 28.954 29.762 0.033 0.000 1.370 675 H HN -0.113 nan 8.280 nan 0.000 0.490 676 L N 0.209 121.579 121.223 0.245 0.000 2.079 676 L HA -0.164 4.173 4.340 -0.005 0.000 0.210 676 L C 2.189 179.100 176.870 0.068 0.000 1.081 676 L CA 2.255 57.185 54.840 0.151 0.000 0.752 676 L CB -1.024 41.095 42.059 0.100 0.000 0.896 676 L HN 0.368 nan 8.230 nan 0.000 0.433 677 T N -0.071 114.513 114.554 0.051 0.000 2.746 677 T HA -0.138 4.209 4.350 -0.005 0.000 0.267 677 T C 1.871 176.576 174.700 0.009 0.000 1.039 677 T CA 1.341 63.455 62.100 0.023 0.000 1.142 677 T CB -0.528 68.352 68.868 0.021 0.000 0.866 677 T HN 0.543 nan 8.240 nan 0.000 0.444 678 A N 0.718 123.535 122.820 -0.004 0.000 2.070 678 A HA -0.011 4.306 4.320 -0.005 0.000 0.220 678 A C 2.462 180.036 177.584 -0.018 0.000 1.159 678 A CA 1.017 53.040 52.037 -0.022 0.000 0.656 678 A CB -0.713 18.254 19.000 -0.055 0.000 0.800 678 A HN 0.391 nan 8.150 nan 0.000 0.453 679 V N -0.233 119.675 119.914 -0.011 0.000 2.407 679 V HA -0.152 3.965 4.120 -0.005 0.000 0.245 679 V C 2.432 178.527 176.094 0.002 0.000 1.041 679 V CA 1.554 63.855 62.300 0.001 0.000 1.040 679 V CB -0.584 31.249 31.823 0.017 0.000 0.671 679 V HN 0.578 nan 8.190 nan 0.000 0.455 680 L N -0.387 120.838 121.223 0.004 0.000 2.156 680 L HA -0.128 4.209 4.340 -0.005 0.000 0.208 680 L C 2.260 179.130 176.870 0.001 0.000 1.095 680 L CA 1.297 56.137 54.840 -0.001 0.000 0.770 680 L CB -0.525 41.532 42.059 -0.002 0.000 0.914 680 L HN 0.368 nan 8.230 nan 0.000 0.439 681 Q N -0.171 119.630 119.800 0.003 0.000 2.415 681 Q HA 0.048 4.385 4.340 -0.005 0.000 0.206 681 Q C 0.252 176.259 176.000 0.012 0.000 0.946 681 Q CA -0.014 55.791 55.803 0.004 0.000 0.951 681 Q CB 0.006 28.744 28.738 0.001 0.000 1.026 681 Q HN 0.445 nan 8.270 nan 0.000 0.510 682 N N 0.265 118.978 118.700 0.020 0.000 2.335 682 N HA 0.123 4.860 4.740 -0.005 0.000 0.304 682 N C 0.210 175.752 175.510 0.053 0.000 1.135 682 N CA -0.270 52.806 53.050 0.043 0.000 0.817 682 N CB 1.270 39.797 38.487 0.066 0.000 1.294 682 N HN -0.131 nan 8.380 nan 0.000 0.497 683 K N 1.179 121.626 120.400 0.078 0.000 1.984 683 K HA -0.123 4.194 4.320 -0.005 0.000 0.209 683 K C 1.711 178.382 176.600 0.119 0.000 1.046 683 K CA 1.401 57.740 56.287 0.087 0.000 0.934 683 K CB -0.235 32.320 32.500 0.093 0.000 0.717 683 K HN 0.497 nan 8.250 nan 0.000 0.438 684 F N 1.570 121.540 119.950 0.032 0.000 2.113 684 F HA -0.085 4.437 4.527 -0.008 0.000 0.297 684 F C 2.068 177.895 175.800 0.046 0.000 1.103 684 F CA 1.774 59.803 58.000 0.050 0.000 1.248 684 F CB -0.841 38.195 39.000 0.059 0.000 0.999 684 F HN 0.031 nan 8.300 nan 0.000 0.475 685 G N 1.064 109.841 108.800 -0.037 0.000 2.514 685 G HA2 -0.341 3.616 3.960 -0.005 0.000 0.217 685 G HA3 -0.341 3.616 3.960 -0.005 0.000 0.217 685 G C 1.604 176.396 174.900 -0.179 0.000 1.198 685 G CA 1.173 46.185 45.100 -0.147 0.000 0.780 685 G HN 0.455 nan 8.290 nan 0.000 0.565 686 L N 1.081 122.254 121.223 -0.084 0.000 2.079 686 L HA -0.010 4.327 4.340 -0.005 0.000 0.210 686 L C 2.900 179.721 176.870 -0.081 0.000 1.081 686 L CA 2.409 57.215 54.840 -0.057 0.000 0.752 686 L CB -0.619 41.430 42.059 -0.018 0.000 0.896 686 L HN 0.191 nan 8.230 nan 0.000 0.433 687 S N -0.506 115.125 115.700 -0.115 0.000 2.355 687 S HA -0.150 4.317 4.470 -0.005 0.000 0.222 687 S C 1.799 176.303 174.600 -0.161 0.000 1.031 687 S CA 1.427 59.566 58.200 -0.101 0.000 0.993 687 S CB -0.578 62.585 63.200 -0.062 0.000 0.859 687 S HN 0.465 nan 8.310 nan 0.000 0.453 688 L N 1.618 122.631 121.223 -0.350 0.000 2.131 688 L HA 0.030 4.367 4.340 -0.005 0.000 0.210 688 L C 1.986 178.749 176.870 -0.179 0.000 1.092 688 L CA 1.319 55.955 54.840 -0.339 0.000 0.759 688 L CB -0.691 40.990 42.059 -0.630 0.000 0.903 688 L HN 0.277 nan 8.230 nan 0.000 0.435 689 L N -1.092 120.045 121.223 -0.143 0.000 2.056 689 L HA -0.155 4.182 4.340 -0.005 0.000 0.207 689 L C 2.257 179.109 176.870 -0.030 0.000 1.078 689 L CA 1.734 56.535 54.840 -0.065 0.000 0.749 689 L CB -0.495 41.543 42.059 -0.035 0.000 0.901 689 L HN 0.275 nan 8.230 nan 0.000 0.433 690 L N -0.402 120.808 121.223 -0.021 0.000 2.056 690 L HA -0.198 4.138 4.340 -0.005 0.000 0.207 690 L C 2.527 179.386 176.870 -0.019 0.000 1.078 690 L CA 1.758 56.603 54.840 0.009 0.000 0.749 690 L CB -0.689 41.389 42.059 0.032 0.000 0.901 690 L HN 0.427 nan 8.230 nan 0.000 0.433 691 I N -2.845 117.711 120.570 -0.024 0.000 2.493 691 I HA -0.224 3.943 4.170 -0.005 0.000 0.254 691 I C 2.308 178.395 176.117 -0.051 0.000 1.160 691 I CA 1.209 62.498 61.300 -0.019 0.000 1.445 691 I CB -0.386 37.622 38.000 0.014 0.000 1.086 691 I HN 0.157 nan 8.210 nan 0.000 0.433 692 L N 0.772 121.965 121.223 -0.049 0.000 2.056 692 L HA -0.123 4.214 4.340 -0.005 0.000 0.207 692 L C 2.681 179.537 176.870 -0.023 0.000 1.078 692 L CA 1.307 56.123 54.840 -0.040 0.000 0.749 692 L CB -0.372 41.668 42.059 -0.032 0.000 0.901 692 L HN 0.315 nan 8.230 nan 0.000 0.433 693 L N -1.393 119.806 121.223 -0.040 0.000 2.072 693 L HA -0.179 4.158 4.340 -0.005 0.000 0.205 693 L C 2.821 179.598 176.870 -0.156 0.000 1.079 693 L CA 1.134 55.923 54.840 -0.084 0.000 0.752 693 L CB -0.608 41.376 42.059 -0.124 0.000 0.906 693 L HN 0.213 nan 8.230 nan 0.000 0.436 694 S N 0.153 115.773 115.700 -0.132 0.000 2.359 694 S HA -0.266 4.201 4.470 -0.005 0.000 0.224 694 S C 2.207 176.723 174.600 -0.139 0.000 1.035 694 S CA 1.779 59.903 58.200 -0.126 0.000 1.018 694 S CB -0.140 63.026 63.200 -0.057 0.000 0.876 694 S HN 0.293 nan 8.310 nan 0.000 0.448 695 R N 0.995 121.400 120.500 -0.159 0.000 2.075 695 R HA 0.079 4.416 4.340 -0.005 0.000 0.232 695 R C 2.337 178.537 176.300 -0.167 0.000 1.126 695 R CA 2.054 58.008 56.100 -0.244 0.000 0.963 695 R CB -1.523 28.577 30.300 -0.333 0.000 0.858 695 R HN 0.424 nan 8.270 nan 0.000 0.435 696 G N 0.002 108.739 108.800 -0.105 0.000 2.462 696 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.220 696 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.220 696 G C 1.368 175.888 174.900 -0.632 0.000 1.121 696 G CA 0.982 45.979 45.100 -0.172 0.000 0.758 696 G HN 0.518 nan 8.290 nan 0.000 0.559 697 E N 1.185 121.139 120.200 -0.410 0.000 2.106 697 E HA -0.085 4.262 4.350 -0.005 0.000 0.192 697 E C 1.817 178.244 176.600 -0.288 0.000 0.984 697 E CA 1.462 57.641 56.400 -0.369 0.000 0.806 697 E CB -0.231 29.318 29.700 -0.251 0.000 0.750 697 E HN 0.318 nan 8.360 nan 0.000 0.458 698 D N 0.222 120.501 120.400 -0.201 0.000 2.084 698 D HA -0.144 4.492 4.640 -0.005 0.000 0.194 698 D C 1.792 178.019 176.300 -0.123 0.000 0.990 698 D CA 0.940 54.873 54.000 -0.111 0.000 0.826 698 D CB -0.261 40.520 40.800 -0.032 0.000 0.971 698 D HN 0.192 nan 8.370 nan 0.000 0.453 699 L N 0.591 121.730 121.223 -0.139 0.000 2.131 699 L HA -0.150 4.187 4.340 -0.005 0.000 0.210 699 L C 2.341 179.121 176.870 -0.150 0.000 1.092 699 L CA 1.298 56.103 54.840 -0.058 0.000 0.759 699 L CB -1.292 40.857 42.059 0.150 0.000 0.903 699 L HN 0.092 nan 8.230 nan 0.000 0.435 700 Q N 0.719 120.264 119.800 -0.425 0.000 1.993 700 Q HA -0.170 4.167 4.340 -0.005 0.000 0.202 700 Q C 2.448 178.342 176.000 -0.177 0.000 0.984 700 Q CA 2.540 58.102 55.803 -0.401 0.000 0.837 700 Q CB -0.261 28.117 28.738 -0.599 0.000 0.902 700 Q HN 0.561 nan 8.270 nan 0.000 0.423 701 S N -1.228 114.373 115.700 -0.166 0.000 2.419 701 S HA -0.048 4.419 4.470 -0.005 0.000 0.233 701 S C 1.755 176.319 174.600 -0.061 0.000 1.016 701 S CA 1.124 59.262 58.200 -0.103 0.000 0.974 701 S CB -0.279 62.863 63.200 -0.097 0.000 0.786 701 S HN 0.264 nan 8.310 nan 0.000 0.492 702 S N 1.339 117.009 115.700 -0.050 0.000 2.605 702 S HA 0.233 4.700 4.470 -0.005 0.000 0.217 702 S C -0.394 174.206 174.600 -0.001 0.000 0.958 702 S CA -0.167 58.021 58.200 -0.020 0.000 0.919 702 S CB -0.495 62.698 63.200 -0.011 0.000 0.780 702 S HN 0.584 nan 8.310 nan 0.000 0.507 713 Q N 1.140 120.942 119.800 0.003 0.000 2.354 713 Q HA 0.147 4.484 4.340 -0.005 0.000 0.203 713 Q C 0.150 176.087 176.000 -0.105 0.000 0.933 713 Q CA 0.440 56.160 55.803 -0.138 0.000 0.901 713 Q CB 0.122 28.659 28.738 -0.335 0.000 1.007 713 Q HN 0.705 nan 8.270 nan 0.000 0.495 714 W N 0.368 121.683 121.300 0.024 0.000 2.392 714 W HA -0.119 4.540 4.660 -0.002 0.000 0.279 714 W C 2.061 178.562 176.519 -0.030 0.000 1.225 714 W CA 1.314 58.655 57.345 -0.006 0.000 1.233 714 W CB -0.668 28.812 29.460 0.034 0.000 1.122 714 W HN 0.218 nan 8.180 nan 0.000 0.561 715 T N 0.014 114.744 114.554 0.292 0.000 2.897 715 T HA -0.199 4.148 4.350 -0.005 0.000 0.271 715 T C 1.617 176.390 174.700 0.121 0.000 1.084 715 T CA 1.536 63.789 62.100 0.255 0.000 1.123 715 T CB -0.028 68.990 68.868 0.249 0.000 0.865 715 T HN -0.009 nan 8.240 nan 0.000 0.496 716 E N 0.108 120.349 120.200 0.067 0.000 2.364 716 E HA 0.115 4.462 4.350 -0.005 0.000 0.196 716 E C 0.667 177.297 176.600 0.050 0.000 0.990 716 E CA 0.105 56.524 56.400 0.032 0.000 0.886 716 E CB 0.430 30.123 29.700 -0.011 0.000 0.866 716 E HN 0.347 nan 8.360 nan 0.000 0.493 722 T N -0.690 113.852 114.554 -0.019 0.000 2.708 722 T HA -0.158 4.189 4.350 -0.005 0.000 0.266 722 T C 1.936 176.524 174.700 -0.186 0.000 1.037 722 T CA 1.760 63.817 62.100 -0.071 0.000 1.146 722 T CB -0.444 68.417 68.868 -0.013 0.000 0.865 722 T HN 0.463 nan 8.240 nan 0.000 0.435 723 R N 0.938 121.260 120.500 -0.297 0.000 2.073 723 R HA -0.127 4.210 4.340 -0.005 0.000 0.234 723 R C 2.608 178.796 176.300 -0.187 0.000 1.134 723 R CA 1.916 57.816 56.100 -0.333 0.000 0.952 723 R CB -0.344 29.616 30.300 -0.566 0.000 0.850 723 R HN 0.422 nan 8.270 nan 0.000 0.433 724 E N 0.499 120.616 120.200 -0.138 0.000 2.110 724 E HA -0.124 4.223 4.350 -0.005 0.000 0.193 724 E C 1.957 178.512 176.600 -0.075 0.000 0.988 724 E CA 1.072 57.425 56.400 -0.079 0.000 0.804 724 E CB -0.126 29.549 29.700 -0.042 0.000 0.745 724 E HN 0.372 nan 8.360 nan 0.000 0.458 725 L N -0.335 120.833 121.223 -0.091 0.000 2.141 725 L HA -0.070 4.267 4.340 -0.005 0.000 0.209 725 L C 1.576 178.374 176.870 -0.121 0.000 1.094 725 L CA 0.579 55.357 54.840 -0.104 0.000 0.763 725 L CB -0.141 41.835 42.059 -0.139 0.000 0.908 725 L HN 0.142 nan 8.230 nan 0.000 0.437 726 L N -0.586 120.556 121.223 -0.134 0.000 2.672 726 L HA 0.066 4.403 4.340 -0.005 0.000 0.236 726 L C 1.784 178.600 176.870 -0.090 0.000 1.186 726 L CA 0.156 54.923 54.840 -0.122 0.000 0.977 726 L CB -0.229 41.749 42.059 -0.136 0.000 1.203 726 L HN 0.211 nan 8.230 nan 0.000 0.448 727 R N -0.542 119.913 120.500 -0.076 0.000 3.275 727 R HA 0.256 4.593 4.340 -0.005 0.000 0.154 727 R C 0.702 176.977 176.300 -0.041 0.000 0.843 727 R CA -0.512 55.556 56.100 -0.054 0.000 1.027 727 R CB 0.532 30.803 30.300 -0.049 0.000 1.423 727 R HN 0.070 nan 8.270 nan 0.000 0.530 728 I N 6.248 126.795 120.570 -0.039 0.000 2.828 728 I HA -0.006 4.161 4.170 -0.005 0.000 0.292 728 I C -2.064 174.035 176.117 -0.030 0.000 1.206 728 I CA -1.423 59.860 61.300 -0.029 0.000 1.420 728 I CB 0.662 38.647 38.000 -0.025 0.000 1.368 728 I HN 0.044 nan 8.210 nan 0.000 0.556 729 P HA -0.129 nan 4.420 nan 0.000 0.267 729 P C -0.072 177.215 177.300 -0.023 0.000 1.195 729 P CA 0.155 63.242 63.100 -0.022 0.000 0.773 729 P CB 0.605 32.296 31.700 -0.016 0.000 0.837 730 Q N 3.303 123.089 119.800 -0.023 0.000 2.077 730 Q HA -0.223 4.114 4.340 -0.005 0.000 0.206 730 Q C 2.038 178.029 176.000 -0.016 0.000 0.989 730 Q CA 2.862 58.652 55.803 -0.022 0.000 0.853 730 Q CB -1.225 27.500 28.738 -0.021 0.000 0.907 730 Q HN 0.549 nan 8.270 nan 0.000 0.418 731 A N -0.037 122.775 122.820 -0.013 0.000 1.969 731 A HA 0.098 4.415 4.320 -0.005 0.000 0.218 731 A C 2.255 179.834 177.584 -0.008 0.000 1.169 731 A CA 1.549 53.581 52.037 -0.009 0.000 0.635 731 A CB -0.993 18.003 19.000 -0.007 0.000 0.810 731 A HN 0.551 nan 8.150 nan 0.000 0.445 732 A N -0.277 122.538 122.820 -0.009 0.000 1.873 732 A HA 0.167 4.484 4.320 -0.005 0.000 0.215 732 A C 1.273 178.853 177.584 -0.007 0.000 1.186 732 A CA 0.814 52.847 52.037 -0.007 0.000 0.616 732 A CB -0.694 18.301 19.000 -0.009 0.000 0.823 732 A HN 0.690 nan 8.150 nan 0.000 0.442 733 L N 0.239 121.455 121.223 -0.011 0.000 2.485 733 L HA 0.416 4.753 4.340 -0.005 0.000 0.275 733 L C 0.509 177.376 176.870 -0.005 0.000 1.207 733 L CA -0.138 54.696 54.840 -0.010 0.000 0.855 733 L CB 0.598 42.646 42.059 -0.019 0.000 1.114 733 L HN 0.394 nan 8.230 nan 0.000 0.485 734 A N 4.300 127.120 122.820 0.001 0.000 2.240 734 A HA 0.447 4.764 4.320 -0.005 0.000 0.292 734 A C -0.591 176.998 177.584 0.009 0.000 1.121 734 A CA -0.609 51.432 52.037 0.007 0.000 0.851 734 A CB 0.620 19.630 19.000 0.015 0.000 1.167 734 A HN 0.697 nan 8.150 nan 0.000 0.503 735 K N 0.872 121.281 120.400 0.015 0.000 2.267 735 K HA 0.478 4.794 4.320 -0.005 0.000 0.282 735 K C -2.773 173.841 176.600 0.024 0.000 1.078 735 K CA -1.990 54.307 56.287 0.017 0.000 0.903 735 K CB 0.430 32.940 32.500 0.017 0.000 1.111 735 K HN 0.293 nan 8.250 nan 0.000 0.475 736 P HA 0.063 nan 4.420 nan 0.000 0.268 736 P C 0.483 177.805 177.300 0.035 0.000 1.205 736 P CA -0.049 63.066 63.100 0.026 0.000 0.771 736 P CB 0.533 32.247 31.700 0.024 0.000 0.858 737 I N 0.125 120.722 120.570 0.047 0.000 2.226 737 I HA -0.177 3.989 4.170 -0.005 0.000 0.245 737 I C 1.208 177.353 176.117 0.047 0.000 1.100 737 I CA 1.539 62.873 61.300 0.055 0.000 1.374 737 I CB -0.342 37.706 38.000 0.079 0.000 1.057 737 I HN 0.432 nan 8.210 nan 0.000 0.413 738 S N -0.195 115.531 115.700 0.044 0.000 2.685 738 S HA 0.711 5.178 4.470 -0.005 0.000 0.282 738 S C -0.765 173.858 174.600 0.038 0.000 1.159 738 S CA -0.847 57.378 58.200 0.041 0.000 0.833 738 S CB 2.520 65.748 63.200 0.047 0.000 1.151 738 S HN 0.063 nan 8.310 nan 0.000 0.485 739 I N 1.464 122.057 120.570 0.038 0.000 2.497 739 I HA 0.361 4.528 4.170 -0.005 0.000 0.284 739 I C -2.725 173.417 176.117 0.042 0.000 1.060 739 I CA -2.061 59.264 61.300 0.042 0.000 1.071 739 I CB 1.958 39.983 38.000 0.042 0.000 1.216 739 I HN 0.463 nan 8.210 nan 0.000 0.442 740 P HA 0.032 nan 4.420 nan 0.000 0.264 740 P C 1.106 178.424 177.300 0.030 0.000 1.193 740 P CA 0.025 63.146 63.100 0.034 0.000 0.763 740 P CB 0.625 32.336 31.700 0.019 0.000 0.810 741 T N -1.068 113.501 114.554 0.024 0.000 2.904 741 T HA -0.148 4.199 4.350 -0.005 0.000 0.267 741 T C 1.040 175.746 174.700 0.011 0.000 1.059 741 T CA 0.935 63.047 62.100 0.020 0.000 1.137 741 T CB -0.668 68.209 68.868 0.014 0.000 0.879 741 T HN 0.429 nan 8.240 nan 0.000 0.467 742 N N 1.458 120.154 118.700 -0.006 0.000 2.375 742 N HA 0.149 4.885 4.740 -0.005 0.000 0.220 742 N C 1.154 176.623 175.510 -0.068 0.000 1.170 742 N CA -0.130 52.900 53.050 -0.032 0.000 0.833 742 N CB -0.630 37.830 38.487 -0.044 0.000 1.069 742 N HN 0.424 nan 8.380 nan 0.000 0.479 743 L N -0.638 120.566 121.223 -0.033 0.000 2.102 743 L HA 0.012 4.349 4.340 -0.005 0.000 0.202 743 L C 1.975 178.870 176.870 0.043 0.000 1.076 743 L CA 0.466 55.264 54.840 -0.069 0.000 0.761 743 L CB -0.235 41.892 42.059 0.115 0.000 0.921 743 L HN 0.022 nan 8.230 nan 0.000 0.444 744 V N -0.647 119.347 119.914 0.133 0.000 2.324 744 V HA -0.343 3.773 4.120 -0.005 0.000 0.250 744 V C 2.724 178.879 176.094 0.102 0.000 1.060 744 V CA 2.188 64.587 62.300 0.165 0.000 1.042 744 V CB -0.547 31.333 31.823 0.094 0.000 0.650 744 V HN 0.468 nan 8.190 nan 0.000 0.450 745 S N -0.445 115.267 115.700 0.020 0.000 2.368 745 S HA -0.147 4.320 4.470 -0.005 0.000 0.224 745 S C 1.913 176.485 174.600 -0.047 0.000 1.029 745 S CA 1.668 59.858 58.200 -0.017 0.000 0.988 745 S CB -0.287 62.888 63.200 -0.042 0.000 0.838 745 S HN 0.433 nan 8.310 nan 0.000 0.462 746 L N 0.610 121.760 121.223 -0.120 0.000 2.046 746 L HA 0.119 4.456 4.340 -0.005 0.000 0.208 746 L C 1.809 178.649 176.870 -0.051 0.000 1.077 746 L CA 1.906 56.640 54.840 -0.177 0.000 0.747 746 L CB -0.913 40.925 42.059 -0.367 0.000 0.896 746 L HN 0.329 nan 8.230 nan 0.000 0.432 747 F N -0.134 119.874 119.950 0.096 0.000 2.206 747 F HA -0.108 4.416 4.527 -0.006 0.000 0.298 747 F C 2.812 178.683 175.800 0.119 0.000 1.090 747 F CA 1.177 59.256 58.000 0.132 0.000 1.323 747 F CB -1.348 37.687 39.000 0.058 0.000 1.028 747 F HN 0.286 nan 8.300 nan 0.000 0.492 748 S N 0.017 115.845 115.700 0.212 0.000 2.500 748 S HA -0.141 4.325 4.470 -0.005 0.000 0.239 748 S C 1.898 176.505 174.600 0.010 0.000 0.989 748 S CA 0.585 58.846 58.200 0.100 0.000 0.951 748 S CB -0.609 62.623 63.200 0.053 0.000 0.759 748 S HN 0.392 nan 8.310 nan 0.000 0.523 749 R N -0.693 119.766 120.500 -0.068 0.000 2.236 749 R HA 0.120 4.457 4.340 -0.005 0.000 0.208 749 R C 0.624 176.599 176.300 -0.540 0.000 1.036 749 R CA 1.016 56.887 56.100 -0.382 0.000 1.001 749 R CB -0.074 29.835 30.300 -0.653 0.000 0.896 749 R HN 0.632 nan 8.270 nan 0.000 0.464 750 Y N -1.712 118.636 120.300 0.079 0.000 2.448 750 Y HA 0.159 4.707 4.550 -0.004 0.000 0.257 750 Y C 0.522 176.485 175.900 0.104 0.000 1.089 750 Y CA -0.710 57.453 58.100 0.105 0.000 1.245 750 Y CB 0.848 39.391 38.460 0.138 0.000 1.282 750 Y HN -0.210 nan 8.280 nan 0.000 0.529 751 V N -2.630 117.407 119.914 0.204 0.000 3.145 751 V HA 0.706 4.822 4.120 -0.005 0.000 0.311 751 V C -0.900 175.242 176.094 0.080 0.000 1.238 751 V CA -1.094 61.287 62.300 0.134 0.000 1.066 751 V CB 1.713 33.602 31.823 0.110 0.000 1.144 751 V HN 0.024 nan 8.190 nan 0.000 0.465 752 D N -0.356 120.078 120.400 0.056 0.000 2.487 752 D HA 0.431 5.068 4.640 -0.005 0.000 0.262 752 D C 0.717 177.033 176.300 0.026 0.000 1.130 752 D CA -0.929 53.093 54.000 0.036 0.000 1.038 752 D CB 1.093 41.911 40.800 0.030 0.000 1.142 752 D HN 0.457 nan 8.370 nan 0.000 0.575 753 R N -0.826 119.685 120.500 0.018 0.000 2.152 753 R HA -0.138 4.199 4.340 -0.005 0.000 0.232 753 R C 2.115 178.418 176.300 0.005 0.000 1.117 753 R CA 1.971 58.078 56.100 0.012 0.000 0.981 753 R CB -0.395 29.911 30.300 0.009 0.000 0.870 753 R HN 0.732 nan 8.270 nan 0.000 0.451 754 Q N -1.067 118.735 119.800 0.004 0.000 2.096 754 Q HA -0.068 4.269 4.340 -0.005 0.000 0.197 754 Q C 1.504 177.496 176.000 -0.014 0.000 0.964 754 Q CA 1.102 56.902 55.803 -0.004 0.000 0.838 754 Q CB -0.116 28.621 28.738 -0.002 0.000 0.906 754 Q HN -0.012 nan 8.270 nan 0.000 0.444 755 K N 0.501 120.894 120.400 -0.012 0.000 2.155 755 K HA -0.005 4.312 4.320 -0.005 0.000 0.203 755 K C 1.801 178.373 176.600 -0.048 0.000 1.052 755 K CA 0.571 56.839 56.287 -0.032 0.000 0.948 755 K CB -0.195 32.290 32.500 -0.024 0.000 0.728 755 K HN 0.169 nan 8.250 nan 0.000 0.448 756 L N 1.299 122.510 121.223 -0.019 0.000 2.017 756 L HA -0.151 4.186 4.340 -0.005 0.000 0.208 756 L C 1.211 178.060 176.870 -0.035 0.000 1.073 756 L CA 1.845 56.676 54.840 -0.015 0.000 0.745 756 L CB -0.646 41.431 42.059 0.029 0.000 0.894 756 L HN 0.190 nan 8.230 nan 0.000 0.432 757 N N -0.531 118.155 118.700 -0.024 0.000 2.364 757 N HA -0.132 4.605 4.740 -0.005 0.000 0.183 757 N C 1.749 177.233 175.510 -0.043 0.000 1.022 757 N CA 0.937 53.972 53.050 -0.025 0.000 0.883 757 N CB -0.190 38.288 38.487 -0.015 0.000 0.965 757 N HN 0.310 nan 8.380 nan 0.000 0.438 758 L N 0.486 121.674 121.223 -0.059 0.000 2.095 758 L HA 0.046 4.383 4.340 -0.005 0.000 0.204 758 L C 2.109 178.912 176.870 -0.111 0.000 1.080 758 L CA 0.753 55.549 54.840 -0.073 0.000 0.759 758 L CB -0.921 41.094 42.059 -0.072 0.000 0.914 758 L HN 0.159 nan 8.230 nan 0.000 0.439 759 L N -0.439 120.686 121.223 -0.164 0.000 2.131 759 L HA -0.198 4.139 4.340 -0.005 0.000 0.210 759 L C 2.391 179.148 176.870 -0.189 0.000 1.092 759 L CA 1.035 55.712 54.840 -0.271 0.000 0.759 759 L CB -0.277 41.476 42.059 -0.510 0.000 0.903 759 L HN 0.326 nan 8.230 nan 0.000 0.435 760 E N -0.843 119.293 120.200 -0.107 0.000 2.208 760 E HA -0.126 4.221 4.350 -0.005 0.000 0.193 760 E C 2.022 178.599 176.600 -0.039 0.000 0.988 760 E CA 1.382 57.755 56.400 -0.046 0.000 0.828 760 E CB 0.000 29.691 29.700 -0.015 0.000 0.763 760 E HN 0.442 nan 8.360 nan 0.000 0.478 761 T N 1.202 115.727 114.554 -0.049 0.000 2.770 761 T HA -0.067 4.280 4.350 -0.005 0.000 0.258 761 T C 1.764 176.440 174.700 -0.038 0.000 1.039 761 T CA 0.879 62.957 62.100 -0.037 0.000 1.143 761 T CB -0.006 68.841 68.868 -0.036 0.000 0.866 761 T HN 0.048 nan 8.240 nan 0.000 0.428 762 K N 0.768 121.134 120.400 -0.056 0.000 2.062 762 K HA 0.139 4.456 4.320 -0.005 0.000 0.205 762 K C 2.045 178.619 176.600 -0.043 0.000 1.051 762 K CA 0.889 57.146 56.287 -0.051 0.000 0.941 762 K CB -0.214 32.245 32.500 -0.068 0.000 0.719 762 K HN 0.266 nan 8.250 nan 0.000 0.440 763 L N 0.855 122.046 121.223 -0.053 0.000 2.554 763 L HA -0.014 4.323 4.340 -0.005 0.000 0.226 763 L C 0.295 177.163 176.870 -0.002 0.000 1.137 763 L CA 0.211 55.035 54.840 -0.027 0.000 0.863 763 L CB -0.061 41.980 42.059 -0.031 0.000 0.985 763 L HN 0.266 nan 8.230 nan 0.000 0.451 764 Q N -0.182 119.613 119.800 -0.008 0.000 2.503 764 Q HA -0.197 4.140 4.340 -0.005 0.000 0.267 764 Q C 0.208 176.217 176.000 0.015 0.000 1.030 764 Q CA 0.724 56.529 55.803 0.003 0.000 1.041 764 Q CB -1.939 26.803 28.738 0.007 0.000 1.406 764 Q HN 0.478 nan 8.270 nan 0.000 0.524 765 L N 0.000 121.235 121.223 0.020 0.000 2.949 765 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 765 L CA 0.000 54.865 54.840 0.041 0.000 0.813 765 L CB 0.000 42.099 42.059 0.066 0.000 0.961 765 L HN 0.000 nan 8.230 nan 0.000 0.502