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_C DATA FIRST_RESID 515 DATA SEQUENCE DPDKRRKTLV IIEKTYSLLL DVEDYERRYL LSLEEERPAL XDDRKHKICS DATA SEQUENCE XYDNLRGKLX XXXRPSDDHF VQIXCIRKGK RXVARILPFL STEQAADILX DATA SEQUENCE TTARNLPFLI KKDAQDEVLP CLLSPFSLLL YHLPSVSITS LLRQLXNLPQ DATA SEQUENCE SAATPALSNP HLTAVLQNKF GLSLLLILLS RGEDLQSSDP XXXXXXNNQW 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 0.000 176.303 176.300 0.004 0.000 2.045 515 D CA 0.000 54.005 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 -0.145 nan 4.420 nan 0.000 0.213 516 P C 0.991 178.290 177.300 -0.002 0.000 1.170 516 P CA 1.351 64.451 63.100 -0.002 0.000 0.902 516 P CB 0.164 31.864 31.700 -0.001 0.000 0.789 517 D N 0.368 120.769 120.400 0.001 0.000 2.263 517 D HA -0.201 4.438 4.640 -0.003 0.000 0.208 517 D C 1.882 178.183 176.300 0.002 0.000 0.971 517 D CA 1.216 55.217 54.000 0.002 0.000 0.867 517 D CB -0.606 40.197 40.800 0.005 0.000 0.929 517 D HN 0.281 nan 8.370 nan 0.000 0.492 518 K N 0.656 121.057 120.400 0.003 0.000 2.031 518 K HA -0.122 4.196 4.320 -0.003 0.000 0.205 518 K C 2.473 179.067 176.600 -0.010 0.000 1.049 518 K CA 0.604 56.892 56.287 0.002 0.000 0.939 518 K CB -0.014 32.490 32.500 0.006 0.000 0.717 518 K HN -0.011 nan 8.250 nan 0.000 0.438 519 R N 0.541 121.033 120.500 -0.013 0.000 2.092 519 R HA -0.069 4.269 4.340 -0.003 0.000 0.231 519 R C 2.359 178.643 176.300 -0.027 0.000 1.119 519 R CA 1.254 57.339 56.100 -0.025 0.000 0.970 519 R CB -0.014 30.273 30.300 -0.022 0.000 0.864 519 R HN 0.144 nan 8.270 nan 0.000 0.440 520 R N 0.369 120.859 120.500 -0.017 0.000 2.083 520 R HA -0.132 4.206 4.340 -0.003 0.000 0.237 520 R C 2.199 178.492 176.300 -0.012 0.000 1.137 520 R CA 2.036 58.127 56.100 -0.015 0.000 0.951 520 R CB -0.008 30.287 30.300 -0.008 0.000 0.851 520 R HN 0.199 nan 8.270 nan 0.000 0.434 521 K N -0.859 119.538 120.400 -0.006 0.000 2.097 521 K HA -0.050 4.268 4.320 -0.003 0.000 0.205 521 K C 2.083 178.678 176.600 -0.008 0.000 1.050 521 K CA 1.581 57.871 56.287 0.004 0.000 0.938 521 K CB -0.080 32.431 32.500 0.018 0.000 0.718 521 K HN 0.134 nan 8.250 nan 0.000 0.442 522 T N 2.328 116.861 114.554 -0.036 0.000 2.652 522 T HA -0.118 4.231 4.350 -0.003 0.000 0.267 522 T C 1.902 176.565 174.700 -0.062 0.000 1.039 522 T CA 1.149 63.201 62.100 -0.080 0.000 1.153 522 T CB -0.254 68.551 68.868 -0.105 0.000 0.863 522 T HN 0.105 nan 8.240 nan 0.000 0.428 523 L N 0.682 121.875 121.223 -0.050 0.000 2.012 523 L HA -0.126 4.213 4.340 -0.003 0.000 0.210 523 L C 2.696 179.549 176.870 -0.028 0.000 1.073 523 L CA 1.049 55.861 54.840 -0.046 0.000 0.748 523 L CB -0.848 41.184 42.059 -0.045 0.000 0.891 523 L HN 0.152 nan 8.230 nan 0.000 0.431 524 V N -0.002 119.904 119.914 -0.013 0.000 2.255 524 V HA -0.313 3.805 4.120 -0.003 0.000 0.247 524 V C 2.380 178.485 176.094 0.018 0.000 1.051 524 V CA 1.890 64.192 62.300 0.003 0.000 1.018 524 V CB -0.384 31.444 31.823 0.009 0.000 0.641 524 V HN 0.239 nan 8.190 nan 0.000 0.445 525 I N -0.348 120.237 120.570 0.025 0.000 2.264 525 I HA -0.233 3.936 4.170 -0.003 0.000 0.248 525 I C 2.128 178.274 176.117 0.048 0.000 1.111 525 I CA 1.570 62.900 61.300 0.051 0.000 1.382 525 I CB -0.500 37.550 38.000 0.083 0.000 1.060 525 I HN 0.225 nan 8.210 nan 0.000 0.418 526 I N -0.109 120.472 120.570 0.019 0.000 2.286 526 I HA -0.233 3.935 4.170 -0.003 0.000 0.248 526 I C 2.337 178.492 176.117 0.064 0.000 1.115 526 I CA 0.975 62.291 61.300 0.027 0.000 1.392 526 I CB -0.478 37.508 38.000 -0.023 0.000 1.065 526 I HN 0.232 nan 8.210 nan 0.000 0.418 527 E N 1.498 121.721 120.200 0.038 0.000 2.028 527 E HA -0.193 4.156 4.350 -0.003 0.000 0.191 527 E C 2.108 178.768 176.600 0.100 0.000 0.988 527 E CA 1.224 57.659 56.400 0.059 0.000 0.799 527 E CB -0.339 29.374 29.700 0.022 0.000 0.755 527 E HN 0.508 nan 8.360 nan 0.000 0.447 528 K N 0.313 120.754 120.400 0.069 0.000 2.103 528 K HA -0.078 4.240 4.320 -0.003 0.000 0.207 528 K C 2.229 178.870 176.600 0.068 0.000 1.048 528 K CA 1.585 57.909 56.287 0.062 0.000 0.930 528 K CB -0.226 32.303 32.500 0.048 0.000 0.716 528 K HN 0.068 nan 8.250 nan 0.000 0.444 529 T N 0.303 114.907 114.554 0.083 0.000 2.812 529 T HA -0.140 4.208 4.350 -0.003 0.000 0.264 529 T C 1.560 176.309 174.700 0.081 0.000 1.042 529 T CA 0.846 62.992 62.100 0.076 0.000 1.140 529 T CB -0.354 68.568 68.868 0.089 0.000 0.870 529 T HN 0.249 nan 8.240 nan 0.000 0.445 530 Y N 1.618 121.919 120.300 0.001 0.000 2.333 530 Y HA -0.121 4.427 4.550 -0.003 0.000 0.290 530 Y C 2.777 178.672 175.900 -0.009 0.000 1.144 530 Y CA 1.234 59.332 58.100 -0.004 0.000 1.228 530 Y CB -0.302 38.155 38.460 -0.004 0.000 0.985 530 Y HN 0.163 nan 8.280 nan 0.000 0.542 531 S N -0.332 115.419 115.700 0.086 0.000 2.368 531 S HA -0.144 4.324 4.470 -0.003 0.000 0.224 531 S C 1.982 176.545 174.600 -0.062 0.000 1.029 531 S CA 1.393 59.602 58.200 0.015 0.000 0.988 531 S CB -0.508 62.722 63.200 0.051 0.000 0.838 531 S HN 0.535 nan 8.310 nan 0.000 0.462 532 L N 1.027 122.220 121.223 -0.049 0.000 2.131 532 L HA -0.082 4.257 4.340 -0.003 0.000 0.210 532 L C 2.470 179.249 176.870 -0.152 0.000 1.092 532 L CA 0.744 55.539 54.840 -0.075 0.000 0.759 532 L CB -0.582 41.450 42.059 -0.044 0.000 0.903 532 L HN 0.354 nan 8.230 nan 0.000 0.435 533 L N 0.116 121.220 121.223 -0.199 0.000 1.994 533 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 533 L C 2.285 178.977 176.870 -0.296 0.000 1.071 533 L CA 1.766 56.433 54.840 -0.288 0.000 0.745 533 L CB -0.487 41.384 42.059 -0.313 0.000 0.892 533 L HN 0.105 nan 8.230 nan 0.000 0.431 534 L N -0.442 120.599 121.223 -0.303 0.000 2.265 534 L HA -0.172 4.166 4.340 -0.003 0.000 0.215 534 L C 2.147 178.943 176.870 -0.123 0.000 1.117 534 L CA 1.191 55.904 54.840 -0.211 0.000 0.782 534 L CB -0.692 41.251 42.059 -0.192 0.000 0.914 534 L HN 0.394 nan 8.230 nan 0.000 0.441 535 D N -0.180 120.148 120.400 -0.121 0.000 2.120 535 D HA -0.106 4.533 4.640 -0.003 0.000 0.202 535 D C 2.158 178.414 176.300 -0.073 0.000 0.972 535 D CA 0.895 54.851 54.000 -0.072 0.000 0.837 535 D CB 0.224 40.988 40.800 -0.059 0.000 0.989 535 D HN 0.010 nan 8.370 nan 0.000 0.469 536 V N 0.955 120.767 119.914 -0.170 0.000 2.427 536 V HA -0.159 3.959 4.120 -0.003 0.000 0.248 536 V C 2.039 178.047 176.094 -0.143 0.000 1.051 536 V CA 1.669 63.828 62.300 -0.235 0.000 1.048 536 V CB -0.541 30.953 31.823 -0.548 0.000 0.666 536 V HN 0.249 nan 8.190 nan 0.000 0.456 537 E N -0.317 119.794 120.200 -0.149 0.000 2.472 537 E HA -0.197 4.151 4.350 -0.003 0.000 0.200 537 E C 1.446 178.094 176.600 0.080 0.000 1.046 537 E CA 0.901 57.328 56.400 0.046 0.000 0.871 537 E CB -0.056 29.668 29.700 0.040 0.000 0.806 537 E HN 0.569 nan 8.360 nan 0.000 0.533 538 D N -0.684 119.749 120.400 0.054 0.000 2.367 538 D HA -0.094 4.545 4.640 -0.003 0.000 0.207 538 D C 1.412 177.767 176.300 0.090 0.000 1.034 538 D CA 0.002 54.035 54.000 0.054 0.000 0.861 538 D CB 0.067 40.883 40.800 0.025 0.000 0.943 538 D HN 0.194 nan 8.370 nan 0.000 0.515 539 Y N 1.618 121.934 120.300 0.026 0.000 2.256 539 Y HA -0.188 4.361 4.550 -0.002 0.000 0.288 539 Y C 1.701 177.661 175.900 0.100 0.000 1.155 539 Y CA 1.646 59.783 58.100 0.061 0.000 1.203 539 Y CB -0.021 38.479 38.460 0.066 0.000 0.980 539 Y HN -0.086 nan 8.280 nan 0.000 0.530 540 E N 0.847 120.965 120.200 -0.136 0.000 2.097 540 E HA -0.286 4.062 4.350 -0.003 0.000 0.196 540 E C 2.235 178.723 176.600 -0.186 0.000 1.000 540 E CA 1.682 57.944 56.400 -0.230 0.000 0.804 540 E CB -0.571 29.113 29.700 -0.028 0.000 0.740 540 E HN 0.610 nan 8.360 nan 0.000 0.454 541 R N 0.895 121.339 120.500 -0.093 0.000 2.090 541 R HA -0.049 4.289 4.340 -0.003 0.000 0.228 541 R C 2.161 178.426 176.300 -0.058 0.000 1.110 541 R CA 0.708 56.776 56.100 -0.053 0.000 0.973 541 R CB 0.104 30.391 30.300 -0.021 0.000 0.869 541 R HN -0.003 nan 8.270 nan 0.000 0.440 542 R N -0.454 119.996 120.500 -0.082 0.000 2.152 542 R HA -0.176 4.163 4.340 -0.003 0.000 0.232 542 R C 1.870 178.121 176.300 -0.082 0.000 1.117 542 R CA 1.068 57.132 56.100 -0.059 0.000 0.981 542 R CB -0.722 29.574 30.300 -0.007 0.000 0.870 542 R HN 0.365 nan 8.270 nan 0.000 0.451 543 Y N 1.446 121.578 120.300 -0.280 0.000 2.163 543 Y HA -0.108 4.440 4.550 -0.003 0.000 0.288 543 Y C 2.291 178.122 175.900 -0.115 0.000 1.136 543 Y CA 1.442 59.405 58.100 -0.229 0.000 1.147 543 Y CB -0.214 38.038 38.460 -0.345 0.000 0.987 543 Y HN -0.111 nan 8.280 nan 0.000 0.509 544 L N -0.710 120.575 121.223 0.102 0.000 2.109 544 L HA -0.206 4.133 4.340 -0.003 0.000 0.207 544 L C 2.149 179.019 176.870 0.001 0.000 1.086 544 L CA 0.902 55.779 54.840 0.061 0.000 0.760 544 L CB -0.502 41.582 42.059 0.041 0.000 0.910 544 L HN 0.260 nan 8.230 nan 0.000 0.437 545 L N -0.566 120.647 121.223 -0.016 0.000 2.362 545 L HA -0.075 4.263 4.340 -0.003 0.000 0.219 545 L C 1.819 178.664 176.870 -0.042 0.000 1.134 545 L CA 0.122 54.948 54.840 -0.024 0.000 0.807 545 L CB -0.595 41.451 42.059 -0.021 0.000 0.927 545 L HN 0.346 nan 8.230 nan 0.000 0.447 546 S N 1.209 116.864 115.700 -0.075 0.000 2.632 546 S HA 0.425 4.893 4.470 -0.003 0.000 0.267 546 S C 0.029 174.568 174.600 -0.101 0.000 1.193 546 S CA -0.663 57.474 58.200 -0.105 0.000 1.003 546 S CB 1.249 64.343 63.200 -0.177 0.000 1.073 546 S HN 0.218 nan 8.310 nan 0.000 0.553 547 L N -3.266 117.892 121.223 -0.108 0.000 2.574 547 L HA 0.639 4.977 4.340 -0.003 0.000 0.258 547 L C 0.175 176.996 176.870 -0.083 0.000 1.520 547 L CA -0.468 54.326 54.840 -0.077 0.000 0.775 547 L CB 0.219 42.249 42.059 -0.047 0.000 1.028 547 L HN 0.748 nan 8.230 nan 0.000 0.516 548 E N 0.396 120.522 120.200 -0.123 0.000 4.540 548 E HA -0.388 3.961 4.350 -0.003 0.000 0.175 548 E C 1.398 177.951 176.600 -0.078 0.000 1.236 548 E CA 2.541 58.888 56.400 -0.089 0.000 2.396 548 E CB -0.815 28.865 29.700 -0.033 0.000 1.797 548 E HN 0.974 nan 8.360 nan 0.000 0.437 549 E N 1.594 121.760 120.200 -0.057 0.000 2.118 549 E HA -0.163 4.186 4.350 -0.003 0.000 0.195 549 E C 1.824 178.394 176.600 -0.051 0.000 0.992 549 E CA 1.757 58.133 56.400 -0.040 0.000 0.804 549 E CB -0.264 29.419 29.700 -0.029 0.000 0.741 549 E HN 0.457 nan 8.360 nan 0.000 0.458 550 E N 0.710 120.862 120.200 -0.080 0.000 2.208 550 E HA -0.068 4.281 4.350 -0.003 0.000 0.193 550 E C 2.104 178.647 176.600 -0.096 0.000 0.988 550 E CA 0.530 56.883 56.400 -0.078 0.000 0.828 550 E CB 0.064 29.713 29.700 -0.086 0.000 0.763 550 E HN 0.251 nan 8.360 nan 0.000 0.478 551 R N 0.435 120.821 120.500 -0.190 0.000 2.133 551 R HA -0.190 4.148 4.340 -0.003 0.000 0.245 551 R C -0.542 175.773 176.300 0.025 0.000 1.137 551 R CA 1.854 57.816 56.100 -0.230 0.000 0.947 551 R CB -1.827 28.304 30.300 -0.281 0.000 0.865 551 R HN 0.245 nan 8.270 nan 0.000 0.437 552 P HA -0.069 nan 4.420 nan 0.000 0.218 552 P C 0.892 178.224 177.300 0.053 0.000 1.149 552 P CA 1.645 64.780 63.100 0.059 0.000 0.817 552 P CB 0.018 31.741 31.700 0.038 0.000 0.785 553 A N -0.622 122.219 122.820 0.035 0.000 1.874 553 A HA -0.015 4.303 4.320 -0.003 0.000 0.214 553 A C 1.242 178.859 177.584 0.055 0.000 1.189 553 A CA 0.797 52.856 52.037 0.036 0.000 0.615 553 A CB -1.189 17.820 19.000 0.015 0.000 0.830 553 A HN 0.007 nan 8.150 nan 0.000 0.443 557 D N 1.664 122.149 120.400 0.142 0.000 2.123 557 D HA -0.175 4.464 4.640 -0.003 0.000 0.196 557 D C 2.099 178.454 176.300 0.093 0.000 0.992 557 D CA 1.587 55.670 54.000 0.138 0.000 0.833 557 D CB -0.200 40.625 40.800 0.043 0.000 0.954 557 D HN 0.305 nan 8.370 nan 0.000 0.455 558 R N 0.469 120.959 120.500 -0.016 0.000 2.096 558 R HA -0.127 4.211 4.340 -0.003 0.000 0.235 558 R C 2.305 178.550 176.300 -0.091 0.000 1.127 558 R CA 1.521 57.556 56.100 -0.108 0.000 0.968 558 R CB -0.157 29.950 30.300 -0.322 0.000 0.861 558 R HN 0.062 nan 8.270 nan 0.000 0.440 559 K N -0.715 119.633 120.400 -0.087 0.000 2.147 559 K HA -0.185 4.133 4.320 -0.003 0.000 0.205 559 K C 1.544 178.058 176.600 -0.143 0.000 1.049 559 K CA 1.795 58.005 56.287 -0.129 0.000 0.936 559 K CB -0.046 32.349 32.500 -0.175 0.000 0.722 559 K HN 0.401 nan 8.250 nan 0.000 0.446 560 H N -0.035 119.010 119.070 -0.043 0.000 2.395 560 H HA 0.015 4.570 4.556 -0.001 0.000 0.299 560 H C 1.718 177.033 175.328 -0.021 0.000 1.070 560 H CA 1.572 57.605 56.048 -0.024 0.000 1.356 560 H CB 0.277 30.028 29.762 -0.020 0.000 1.401 560 H HN 0.123 nan 8.280 nan 0.000 0.524 561 K N 0.181 120.628 120.400 0.078 0.000 2.148 561 K HA -0.045 4.273 4.320 -0.003 0.000 0.204 561 K C 1.891 178.484 176.600 -0.011 0.000 1.050 561 K CA 1.018 57.315 56.287 0.018 0.000 0.942 561 K CB 0.111 32.597 32.500 -0.023 0.000 0.724 561 K HN 0.271 nan 8.250 nan 0.000 0.446 562 I N 0.618 121.168 120.570 -0.034 0.000 2.315 562 I HA -0.313 3.855 4.170 -0.003 0.000 0.248 562 I C 2.210 178.352 176.117 0.041 0.000 1.117 562 I CA 0.842 62.129 61.300 -0.021 0.000 1.404 562 I CB -0.334 37.652 38.000 -0.023 0.000 1.071 562 I HN 0.232 nan 8.210 nan 0.000 0.419 563 C N 0.182 119.497 119.300 0.025 0.000 2.435 563 C HA -0.034 4.424 4.460 -0.003 0.000 0.279 563 C C 2.017 177.085 174.990 0.130 0.000 1.321 563 C CA 0.152 59.209 59.018 0.066 0.000 1.752 563 C CB -0.899 26.843 27.740 0.002 0.000 1.959 563 C HN 0.388 nan 8.230 nan 0.000 0.500 567 D N 1.057 121.518 120.400 0.102 0.000 2.264 567 D HA -0.078 4.560 4.640 -0.003 0.000 0.208 567 D C 0.951 177.220 176.300 -0.052 0.000 0.966 567 D CA 1.434 55.434 54.000 0.001 0.000 0.864 567 D CB -0.012 40.830 40.800 0.070 0.000 0.933 567 D HN 0.437 nan 8.370 nan 0.000 0.499 568 N N -0.304 118.403 118.700 0.011 0.000 2.395 568 N HA 0.072 4.810 4.740 -0.003 0.000 0.175 568 N C 1.873 177.477 175.510 0.158 0.000 1.029 568 N CA 0.130 53.218 53.050 0.064 0.000 0.897 568 N CB 0.026 38.566 38.487 0.089 0.000 0.991 568 N HN 0.188 nan 8.380 nan 0.000 0.441 569 L N 0.662 121.946 121.223 0.102 0.000 2.072 569 L HA -0.016 4.322 4.340 -0.003 0.000 0.205 569 L C 2.406 179.430 176.870 0.256 0.000 1.079 569 L CA 0.972 55.946 54.840 0.225 0.000 0.752 569 L CB -0.217 41.975 42.059 0.223 0.000 0.906 569 L HN 0.233 nan 8.230 nan 0.000 0.436 570 R N 0.826 121.252 120.500 -0.123 0.000 2.173 570 R HA 0.079 4.418 4.340 -0.003 0.000 0.208 570 R C 1.026 177.150 176.300 -0.293 0.000 1.035 570 R CA 0.808 56.795 56.100 -0.189 0.000 1.004 570 R CB -0.274 29.767 30.300 -0.431 0.000 0.917 570 R HN 0.192 nan 8.270 nan 0.000 0.462 571 G N 2.756 111.333 108.800 -0.372 0.000 2.370 571 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.295 571 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.295 571 G C -0.616 174.077 174.900 -0.344 0.000 1.045 571 G CA 0.642 45.396 45.100 -0.576 0.000 1.199 571 G HN 0.680 nan 8.290 nan 0.000 0.513 572 K N -0.316 119.975 120.400 -0.181 0.000 2.185 572 K HA 0.937 5.255 4.320 -0.003 0.000 0.240 572 K C 0.071 176.634 176.600 -0.061 0.000 0.983 572 K CA -1.231 54.995 56.287 -0.101 0.000 0.873 572 K CB 2.480 34.945 32.500 -0.058 0.000 1.118 572 K HN 0.477 nan 8.250 nan 0.000 0.441 579 P HA 0.055 nan 4.420 nan 0.000 0.268 579 P C -0.064 177.236 177.300 0.001 0.000 1.205 579 P CA -0.198 62.890 63.100 -0.020 0.000 0.771 579 P CB 1.083 32.750 31.700 -0.054 0.000 0.858 580 S N 1.101 116.810 115.700 0.015 0.000 2.596 580 S HA 0.032 4.500 4.470 -0.003 0.000 0.260 580 S C 0.475 175.113 174.600 0.064 0.000 1.336 580 S CA -0.053 58.167 58.200 0.033 0.000 0.993 580 S CB 0.518 63.740 63.200 0.036 0.000 0.923 580 S HN 0.407 nan 8.310 nan 0.000 0.567 581 D N -0.105 120.343 120.400 0.081 0.000 2.301 581 D HA 0.062 4.700 4.640 -0.003 0.000 0.206 581 D C 1.327 177.744 176.300 0.195 0.000 0.979 581 D CA 0.571 54.654 54.000 0.138 0.000 0.874 581 D CB -0.479 40.395 40.800 0.124 0.000 0.968 581 D HN 0.680 nan 8.370 nan 0.000 0.510 582 D N 0.443 120.922 120.400 0.132 0.000 2.157 582 D HA -0.272 4.366 4.640 -0.003 0.000 0.191 582 D C 1.807 178.197 176.300 0.150 0.000 1.004 582 D CA 1.444 55.512 54.000 0.113 0.000 0.854 582 D CB -0.144 40.693 40.800 0.061 0.000 0.936 582 D HN 0.366 nan 8.370 nan 0.000 0.446 583 H N -1.303 117.818 119.070 0.086 0.000 2.265 583 H HA -0.201 4.353 4.556 -0.003 0.000 0.295 583 H C 2.013 177.406 175.328 0.108 0.000 1.084 583 H CA 2.428 58.525 56.048 0.080 0.000 1.261 583 H CB -0.775 29.029 29.762 0.069 0.000 1.360 583 H HN 0.256 nan 8.280 nan 0.000 0.487 584 F N 0.322 120.378 119.950 0.177 0.000 2.171 584 F HA -0.155 4.372 4.527 -0.001 0.000 0.300 584 F C 2.172 178.004 175.800 0.053 0.000 1.090 584 F CA 1.356 59.421 58.000 0.107 0.000 1.293 584 F CB -0.494 38.575 39.000 0.115 0.000 1.013 584 F HN 0.097 nan 8.300 nan 0.000 0.486 585 V N 0.620 120.620 119.914 0.145 0.000 2.343 585 V HA -0.301 3.817 4.120 -0.003 0.000 0.247 585 V C 2.432 178.517 176.094 -0.016 0.000 1.051 585 V CA 1.936 64.293 62.300 0.095 0.000 1.036 585 V CB -0.815 31.155 31.823 0.245 0.000 0.654 585 V HN 0.364 nan 8.190 nan 0.000 0.451 586 Q N -0.280 119.502 119.800 -0.030 0.000 2.079 586 Q HA 0.021 4.359 4.340 -0.003 0.000 0.200 586 Q C 1.345 177.249 176.000 -0.161 0.000 0.974 586 Q CA 1.017 56.783 55.803 -0.061 0.000 0.840 586 Q CB -0.253 28.443 28.738 -0.071 0.000 0.898 586 Q HN 0.542 nan 8.270 nan 0.000 0.430 590 I N 2.617 123.109 120.570 -0.130 0.000 2.638 590 I HA 0.198 4.366 4.170 -0.003 0.000 0.286 590 I C 1.556 177.609 176.117 -0.106 0.000 1.088 590 I CA 0.524 61.759 61.300 -0.110 0.000 1.397 590 I CB 0.050 37.988 38.000 -0.104 0.000 1.414 590 I HN 0.380 nan 8.210 nan 0.000 0.566 591 R N 4.248 124.693 120.500 -0.092 0.000 2.062 591 R HA -0.151 4.187 4.340 -0.003 0.000 0.231 591 R C 1.945 178.198 176.300 -0.079 0.000 1.136 591 R CA 1.685 57.736 56.100 -0.082 0.000 0.948 591 R CB -0.037 30.220 30.300 -0.071 0.000 0.845 591 R HN 0.623 nan 8.270 nan 0.000 0.430 592 K N -0.483 119.864 120.400 -0.089 0.000 2.209 592 K HA -0.084 4.234 4.320 -0.003 0.000 0.204 592 K C 1.813 178.371 176.600 -0.069 0.000 1.048 592 K CA 1.427 57.656 56.287 -0.098 0.000 0.940 592 K CB -0.212 32.197 32.500 -0.152 0.000 0.729 592 K HN 0.370 nan 8.250 nan 0.000 0.451 593 G N 1.307 110.058 108.800 -0.081 0.000 2.434 593 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.214 593 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.214 593 G C 1.256 176.113 174.900 -0.071 0.000 1.202 593 G CA 0.678 45.730 45.100 -0.080 0.000 0.788 593 G HN 0.251 nan 8.290 nan 0.000 0.539 594 K N -0.042 120.303 120.400 -0.093 0.000 2.147 594 K HA -0.008 4.310 4.320 -0.003 0.000 0.205 594 K C 1.767 178.340 176.600 -0.045 0.000 1.049 594 K CA 0.286 56.522 56.287 -0.084 0.000 0.936 594 K CB -0.014 32.420 32.500 -0.110 0.000 0.722 594 K HN 0.073 nan 8.250 nan 0.000 0.446 598 A N -0.061 122.755 122.820 -0.007 0.000 2.248 598 A HA -0.019 4.299 4.320 -0.003 0.000 0.210 598 A C 1.880 179.452 177.584 -0.020 0.000 1.174 598 A CA 1.945 53.946 52.037 -0.060 0.000 0.750 598 A CB -0.437 18.531 19.000 -0.053 0.000 0.780 598 A HN 0.462 nan 8.150 nan 0.000 0.478 599 R N -1.333 119.193 120.500 0.043 0.000 2.446 599 R HA 0.401 4.739 4.340 -0.003 0.000 0.254 599 R C 1.085 177.512 176.300 0.212 0.000 0.918 599 R CA 0.125 56.283 56.100 0.096 0.000 1.069 599 R CB 0.207 30.569 30.300 0.103 0.000 1.194 599 R HN 0.515 nan 8.270 nan 0.000 0.534 600 I N 0.180 120.860 120.570 0.183 0.000 3.081 600 I HA -0.091 4.078 4.170 -0.003 0.000 0.274 600 I C 1.606 177.875 176.117 0.254 0.000 1.178 600 I CA 0.361 61.832 61.300 0.286 0.000 1.460 600 I CB 0.105 38.215 38.000 0.182 0.000 1.137 600 I HN 0.099 nan 8.210 nan 0.000 0.443 601 L N 1.470 122.746 121.223 0.089 0.000 2.021 601 L HA -0.205 4.134 4.340 -0.003 0.000 0.215 601 L C -0.310 176.538 176.870 -0.037 0.000 1.074 601 L CA 1.980 56.822 54.840 0.004 0.000 0.760 601 L CB -2.105 39.856 42.059 -0.163 0.000 0.889 601 L HN 0.197 nan 8.230 nan 0.000 0.433 602 P HA -0.189 nan 4.420 nan 0.000 0.217 602 P C 1.337 178.430 177.300 -0.345 0.000 1.148 602 P CA 1.619 64.537 63.100 -0.304 0.000 0.828 602 P CB -0.048 31.345 31.700 -0.513 0.000 0.783 603 F N -1.663 118.267 119.950 -0.033 0.000 2.335 603 F HA 0.072 4.597 4.527 -0.004 0.000 0.296 603 F C 1.454 177.223 175.800 -0.052 0.000 1.091 603 F CA -0.010 57.965 58.000 -0.041 0.000 1.399 603 F CB -1.021 37.961 39.000 -0.030 0.000 1.067 603 F HN -0.230 nan 8.300 nan 0.000 0.520 604 L N 1.188 122.491 121.223 0.133 0.000 2.506 604 L HA 0.030 4.368 4.340 -0.003 0.000 0.281 604 L C 1.065 177.915 176.870 -0.034 0.000 1.228 604 L CA -0.402 54.466 54.840 0.048 0.000 0.850 604 L CB 0.265 42.372 42.059 0.079 0.000 1.110 604 L HN 0.158 nan 8.230 nan 0.000 0.496 605 S N 0.684 116.332 115.700 -0.088 0.000 2.624 605 S HA 0.098 4.567 4.470 -0.003 0.000 0.263 605 S C 1.107 175.648 174.600 -0.099 0.000 1.287 605 S CA -0.373 57.761 58.200 -0.110 0.000 0.990 605 S CB 1.206 64.326 63.200 -0.132 0.000 0.950 605 S HN 0.654 nan 8.310 nan 0.000 0.561 606 T N 1.295 115.790 114.554 -0.100 0.000 2.665 606 T HA -0.119 4.230 4.350 -0.003 0.000 0.268 606 T C 1.722 176.401 174.700 -0.035 0.000 1.035 606 T CA 1.695 63.759 62.100 -0.060 0.000 1.151 606 T CB -0.487 68.354 68.868 -0.045 0.000 0.862 606 T HN 0.634 nan 8.240 nan 0.000 0.438 607 E N 1.130 121.293 120.200 -0.063 0.000 2.077 607 E HA -0.113 4.235 4.350 -0.003 0.000 0.193 607 E C 2.441 178.991 176.600 -0.084 0.000 0.989 607 E CA 1.098 57.461 56.400 -0.063 0.000 0.800 607 E CB -0.221 29.430 29.700 -0.081 0.000 0.746 607 E HN 0.621 nan 8.360 nan 0.000 0.452 608 Q N 0.070 119.763 119.800 -0.179 0.000 2.046 608 Q HA -0.058 4.280 4.340 -0.003 0.000 0.200 608 Q C 2.176 178.192 176.000 0.027 0.000 0.975 608 Q CA 1.345 56.977 55.803 -0.285 0.000 0.836 608 Q CB -0.136 28.250 28.738 -0.587 0.000 0.896 608 Q HN 0.200 nan 8.270 nan 0.000 0.428 609 A N 1.107 123.952 122.820 0.042 0.000 1.898 609 A HA -0.084 4.235 4.320 -0.003 0.000 0.216 609 A C 2.294 179.989 177.584 0.185 0.000 1.181 609 A CA 1.485 53.608 52.037 0.143 0.000 0.620 609 A CB -0.753 18.311 19.000 0.106 0.000 0.819 609 A HN 0.387 nan 8.150 nan 0.000 0.442 610 A N -0.141 122.746 122.820 0.111 0.000 1.972 610 A HA -0.192 4.127 4.320 -0.003 0.000 0.219 610 A C 1.797 179.425 177.584 0.074 0.000 1.169 610 A CA 2.156 54.248 52.037 0.092 0.000 0.635 610 A CB -0.622 18.409 19.000 0.051 0.000 0.810 610 A HN 0.569 nan 8.150 nan 0.000 0.446 611 D N -0.376 120.071 120.400 0.080 0.000 2.123 611 D HA -0.115 4.523 4.640 -0.003 0.000 0.200 611 D C 1.711 178.014 176.300 0.006 0.000 0.976 611 D CA 1.071 55.107 54.000 0.061 0.000 0.831 611 D CB -0.081 40.800 40.800 0.135 0.000 0.974 611 D HN 0.285 nan 8.370 nan 0.000 0.469 612 I N 0.552 121.165 120.570 0.072 0.000 2.315 612 I HA -0.066 4.102 4.170 -0.003 0.000 0.248 612 I C 1.422 177.597 176.117 0.097 0.000 1.117 612 I CA 0.353 61.656 61.300 0.006 0.000 1.404 612 I CB -1.281 36.868 38.000 0.248 0.000 1.071 612 I HN 0.188 nan 8.210 nan 0.000 0.419 616 T N 2.397 117.029 114.554 0.130 0.000 2.777 616 T HA 0.081 4.429 4.350 -0.003 0.000 0.266 616 T C 2.246 177.050 174.700 0.173 0.000 1.040 616 T CA 1.517 63.771 62.100 0.258 0.000 1.141 616 T CB -0.386 68.644 68.868 0.271 0.000 0.868 616 T HN 0.479 nan 8.240 nan 0.000 0.444 617 A N 1.528 124.400 122.820 0.086 0.000 1.930 617 A HA -0.049 4.269 4.320 -0.003 0.000 0.217 617 A C 2.247 179.922 177.584 0.152 0.000 1.175 617 A CA 1.555 53.644 52.037 0.088 0.000 0.627 617 A CB -0.508 18.501 19.000 0.016 0.000 0.815 617 A HN 0.416 nan 8.150 nan 0.000 0.443 618 R N -0.654 119.925 120.500 0.132 0.000 2.189 618 R HA -0.022 4.316 4.340 -0.003 0.000 0.218 618 R C 0.266 176.701 176.300 0.225 0.000 1.074 618 R CA 1.338 57.530 56.100 0.154 0.000 0.991 618 R CB -0.019 30.335 30.300 0.090 0.000 0.883 618 R HN 0.418 nan 8.270 nan 0.000 0.457 619 N N 0.281 119.109 118.700 0.214 0.000 2.238 619 N HA -0.017 4.721 4.740 -0.003 0.000 0.235 619 N C 0.722 176.352 175.510 0.201 0.000 1.209 619 N CA -0.058 53.128 53.050 0.226 0.000 0.879 619 N CB 0.814 39.453 38.487 0.254 0.000 1.136 619 N HN 0.113 nan 8.380 nan 0.000 0.517 620 L N 2.452 123.770 121.223 0.158 0.000 2.012 620 L HA -0.004 4.334 4.340 -0.003 0.000 0.210 620 L C -0.902 175.990 176.870 0.037 0.000 1.073 620 L CA 2.331 57.240 54.840 0.116 0.000 0.748 620 L CB -1.210 40.921 42.059 0.120 0.000 0.891 620 L HN -0.001 nan 8.230 nan 0.000 0.431 621 P HA -0.254 nan 4.420 nan 0.000 0.214 621 P C 1.762 179.086 177.300 0.040 0.000 1.163 621 P CA 1.697 64.742 63.100 -0.090 0.000 0.889 621 P CB -0.335 31.230 31.700 -0.224 0.000 0.790 622 F N -0.218 119.712 119.950 -0.034 0.000 2.333 622 F HA -0.070 4.455 4.527 -0.003 0.000 0.300 622 F C 1.710 177.506 175.800 -0.007 0.000 1.083 622 F CA 1.164 59.159 58.000 -0.010 0.000 1.395 622 F CB -0.702 38.304 39.000 0.009 0.000 1.056 622 F HN -0.219 nan 8.300 nan 0.000 0.529 623 L N -0.463 120.709 121.223 -0.085 0.000 2.492 623 L HA -0.030 4.308 4.340 -0.003 0.000 0.223 623 L C 2.080 178.862 176.870 -0.146 0.000 1.132 623 L CA 0.317 55.057 54.840 -0.166 0.000 0.850 623 L CB -0.337 41.709 42.059 -0.022 0.000 0.966 623 L HN 0.161 nan 8.230 nan 0.000 0.454 624 I N -0.341 120.173 120.570 -0.094 0.000 2.480 624 I HA -0.184 3.985 4.170 -0.003 0.000 0.251 624 I C 2.305 178.364 176.117 -0.097 0.000 1.124 624 I CA 0.953 62.217 61.300 -0.060 0.000 1.444 624 I CB -0.083 37.906 38.000 -0.017 0.000 1.098 624 I HN 0.179 nan 8.210 nan 0.000 0.428 625 K N 0.821 121.137 120.400 -0.140 0.000 2.097 625 K HA -0.115 4.204 4.320 -0.003 0.000 0.205 625 K C 1.920 178.410 176.600 -0.182 0.000 1.050 625 K CA 0.935 57.137 56.287 -0.140 0.000 0.938 625 K CB 0.012 32.433 32.500 -0.132 0.000 0.718 625 K HN 0.105 nan 8.250 nan 0.000 0.442 626 K N 0.782 121.011 120.400 -0.285 0.000 2.366 626 K HA -0.085 4.233 4.320 -0.003 0.000 0.198 626 K C 0.777 177.276 176.600 -0.169 0.000 1.044 626 K CA 0.970 57.102 56.287 -0.259 0.000 0.973 626 K CB 0.037 32.316 32.500 -0.368 0.000 0.767 626 K HN 0.116 nan 8.250 nan 0.000 0.475 627 D N -0.054 120.260 120.400 -0.143 0.000 2.427 627 D HA 0.174 4.812 4.640 -0.003 0.000 0.224 627 D C 1.074 177.332 176.300 -0.069 0.000 1.157 627 D CA -0.006 53.933 54.000 -0.101 0.000 0.828 627 D CB 0.367 41.110 40.800 -0.095 0.000 0.974 627 D HN 0.065 nan 8.370 nan 0.000 0.498 628 A N -0.369 122.409 122.820 -0.071 0.000 1.970 628 A HA -0.081 4.237 4.320 -0.003 0.000 0.216 628 A C 1.961 179.521 177.584 -0.039 0.000 1.170 628 A CA 0.941 52.950 52.037 -0.047 0.000 0.645 628 A CB -0.055 18.917 19.000 -0.047 0.000 0.816 628 A HN 0.297 nan 8.150 nan 0.000 0.447 629 Q N -0.810 118.961 119.800 -0.047 0.000 2.304 629 Q HA -0.032 4.306 4.340 -0.003 0.000 0.204 629 Q C 1.131 177.108 176.000 -0.038 0.000 0.936 629 Q CA 1.221 57.001 55.803 -0.039 0.000 0.878 629 Q CB -0.029 28.684 28.738 -0.041 0.000 0.983 629 Q HN 0.587 nan 8.270 nan 0.000 0.516 630 D N 1.052 121.423 120.400 -0.048 0.000 2.162 630 D HA -0.040 4.598 4.640 -0.003 0.000 0.205 630 D C -0.552 175.724 176.300 -0.040 0.000 0.964 630 D CA 0.382 54.355 54.000 -0.046 0.000 0.847 630 D CB 0.160 40.925 40.800 -0.059 0.000 0.988 630 D HN 0.081 nan 8.370 nan 0.000 0.480 631 E N -0.474 119.700 120.200 -0.044 0.000 2.513 631 E HA -0.142 4.206 4.350 -0.003 0.000 0.156 631 E C -0.115 176.464 176.600 -0.035 0.000 1.740 631 E CA 0.080 56.460 56.400 -0.033 0.000 0.646 631 E CB -0.765 28.927 29.700 -0.015 0.000 1.080 631 E HN 0.329 nan 8.360 nan 0.000 0.345 632 V N -1.731 118.149 119.914 -0.057 0.000 3.337 632 V HA 0.168 4.286 4.120 -0.003 0.000 0.307 632 V C 1.530 177.563 176.094 -0.100 0.000 1.505 632 V CA -0.073 62.191 62.300 -0.060 0.000 1.072 632 V CB 0.032 31.819 31.823 -0.060 0.000 0.929 632 V HN 0.428 nan 8.190 nan 0.000 0.455 633 L N 0.412 121.546 121.223 -0.148 0.000 2.079 633 L HA -0.025 4.313 4.340 -0.003 0.000 0.210 633 L C -0.064 176.617 176.870 -0.316 0.000 1.081 633 L CA 2.064 56.697 54.840 -0.345 0.000 0.752 633 L CB -1.588 40.214 42.059 -0.428 0.000 0.896 633 L HN 0.357 nan 8.230 nan 0.000 0.433 634 P HA -0.192 nan 4.420 nan 0.000 0.220 634 P C 1.701 179.055 177.300 0.090 0.000 1.144 634 P CA 1.409 64.585 63.100 0.127 0.000 0.800 634 P CB -0.412 31.352 31.700 0.108 0.000 0.772 635 C N -3.121 116.182 119.300 0.006 0.000 2.449 635 C HA 0.067 4.525 4.460 -0.003 0.000 0.283 635 C C 2.264 177.257 174.990 0.004 0.000 1.453 635 C CA 0.009 59.032 59.018 0.008 0.000 1.779 635 C CB -2.187 25.544 27.740 -0.014 0.000 1.779 635 C HN 0.101 nan 8.230 nan 0.000 0.546 636 L N -0.287 120.936 121.223 0.000 0.000 2.477 636 L HA 0.115 4.453 4.340 -0.003 0.000 0.220 636 L C 2.571 179.626 176.870 0.309 0.000 1.106 636 L CA 0.158 55.022 54.840 0.040 0.000 0.851 636 L CB -0.495 41.603 42.059 0.064 0.000 0.994 636 L HN 0.281 nan 8.230 nan 0.000 0.462 637 L N -0.414 121.063 121.223 0.423 0.000 1.989 637 L HA -0.233 4.105 4.340 -0.003 0.000 0.211 637 L C 2.700 179.739 176.870 0.281 0.000 1.071 637 L CA 2.092 57.215 54.840 0.472 0.000 0.749 637 L CB -0.703 41.579 42.059 0.372 0.000 0.890 637 L HN 0.205 nan 8.230 nan 0.000 0.431 638 S N -0.621 115.176 115.700 0.163 0.000 2.353 638 S HA -0.093 4.375 4.470 -0.003 0.000 0.222 638 S C -0.205 174.438 174.600 0.071 0.000 1.035 638 S CA 1.725 59.985 58.200 0.100 0.000 1.025 638 S CB -1.171 62.062 63.200 0.054 0.000 0.902 638 S HN 0.362 nan 8.310 nan 0.000 0.440 639 P HA -0.034 nan 4.420 nan 0.000 0.215 639 P C 0.930 178.209 177.300 -0.034 0.000 1.157 639 P CA 1.099 64.135 63.100 -0.106 0.000 0.868 639 P CB -0.176 31.347 31.700 -0.294 0.000 0.788 640 F N -0.458 119.581 119.950 0.148 0.000 2.234 640 F HA -0.091 4.433 4.527 -0.004 0.000 0.299 640 F C 2.685 178.571 175.800 0.144 0.000 1.087 640 F CA 1.276 59.367 58.000 0.152 0.000 1.340 640 F CB -1.502 37.614 39.000 0.193 0.000 1.031 640 F HN -0.065 nan 8.300 nan 0.000 0.500 641 S N 0.220 116.111 115.700 0.317 0.000 2.370 641 S HA -0.148 4.320 4.470 -0.003 0.000 0.226 641 S C 2.032 176.832 174.600 0.333 0.000 1.033 641 S CA 1.190 59.555 58.200 0.275 0.000 1.011 641 S CB -0.367 62.964 63.200 0.218 0.000 0.852 641 S HN 0.369 nan 8.310 nan 0.000 0.457 642 L N 0.766 122.140 121.223 0.252 0.000 2.313 642 L HA 0.077 4.415 4.340 -0.003 0.000 0.214 642 L C 2.306 179.384 176.870 0.347 0.000 1.119 642 L CA 0.307 55.299 54.840 0.253 0.000 0.809 642 L CB -0.413 41.722 42.059 0.127 0.000 0.933 642 L HN 0.338 nan 8.230 nan 0.000 0.449 643 L N 0.145 121.546 121.223 0.297 0.000 2.109 643 L HA -0.109 4.229 4.340 -0.003 0.000 0.207 643 L C 2.226 179.252 176.870 0.259 0.000 1.086 643 L CA 1.591 56.604 54.840 0.288 0.000 0.760 643 L CB -0.351 41.867 42.059 0.265 0.000 0.910 643 L HN 0.110 nan 8.230 nan 0.000 0.437 644 L N -1.363 119.964 121.223 0.173 0.000 2.261 644 L HA -0.218 4.120 4.340 -0.003 0.000 0.216 644 L C 1.564 178.339 176.870 -0.158 0.000 1.114 644 L CA 1.030 55.850 54.840 -0.033 0.000 0.777 644 L CB -0.747 41.210 42.059 -0.170 0.000 0.910 644 L HN 0.301 nan 8.230 nan 0.000 0.440 645 Y N -1.864 118.436 120.300 -0.000 0.000 2.462 645 Y HA 0.029 4.577 4.550 -0.004 0.000 0.293 645 Y C 1.763 177.491 175.900 -0.287 0.000 1.195 645 Y CA 0.281 58.302 58.100 -0.131 0.000 1.276 645 Y CB -0.304 38.058 38.460 -0.163 0.000 1.082 645 Y HN 0.200 nan 8.280 nan 0.000 0.514 646 H N -0.817 118.305 119.070 0.087 0.000 2.923 646 H HA 0.355 4.908 4.556 -0.006 0.000 0.268 646 H C -0.368 174.965 175.328 0.009 0.000 1.148 646 H CA 0.143 56.219 56.048 0.047 0.000 1.146 646 H CB 0.698 30.488 29.762 0.047 0.000 1.607 646 H HN 0.151 nan 8.280 nan 0.000 0.566 647 L N 1.864 123.121 121.223 0.057 0.000 2.346 647 L HA 0.424 4.762 4.340 -0.003 0.000 0.276 647 L C -2.335 174.505 176.870 -0.050 0.000 1.006 647 L CA -2.079 52.765 54.840 0.007 0.000 0.817 647 L CB 1.867 43.925 42.059 -0.002 0.000 1.272 647 L HN -0.155 nan 8.230 nan 0.000 0.421 648 P HA 0.079 nan 4.420 nan 0.000 0.275 648 P C 0.604 177.835 177.300 -0.115 0.000 1.270 648 P CA -0.446 62.610 63.100 -0.074 0.000 0.791 648 P CB 0.545 32.215 31.700 -0.049 0.000 1.089 649 S N -1.302 114.309 115.700 -0.149 0.000 2.402 649 S HA -0.117 4.351 4.470 -0.003 0.000 0.229 649 S C 1.793 176.310 174.600 -0.137 0.000 1.021 649 S CA 1.312 59.378 58.200 -0.224 0.000 0.974 649 S CB -1.501 61.529 63.200 -0.283 0.000 0.800 649 S HN 0.177 nan 8.310 nan 0.000 0.484 650 V N 2.212 122.081 119.914 -0.075 0.000 2.343 650 V HA -0.151 3.968 4.120 -0.003 0.000 0.247 650 V C 2.834 178.920 176.094 -0.013 0.000 1.051 650 V CA 2.113 64.398 62.300 -0.025 0.000 1.036 650 V CB -1.183 30.631 31.823 -0.016 0.000 0.654 650 V HN 0.556 nan 8.190 nan 0.000 0.451 651 S N -0.129 115.554 115.700 -0.028 0.000 2.383 651 S HA -0.060 4.408 4.470 -0.003 0.000 0.227 651 S C 1.931 176.522 174.600 -0.015 0.000 1.026 651 S CA 1.111 59.301 58.200 -0.016 0.000 0.981 651 S CB -0.215 62.975 63.200 -0.017 0.000 0.818 651 S HN 0.386 nan 8.310 nan 0.000 0.472 652 I N 2.080 122.625 120.570 -0.042 0.000 2.226 652 I HA -0.121 4.047 4.170 -0.003 0.000 0.245 652 I C 2.399 178.560 176.117 0.073 0.000 1.100 652 I CA 1.441 62.724 61.300 -0.029 0.000 1.374 652 I CB -2.055 35.868 38.000 -0.128 0.000 1.057 652 I HN 0.264 nan 8.210 nan 0.000 0.413 653 T N 1.166 115.787 114.554 0.111 0.000 2.708 653 T HA -0.142 4.206 4.350 -0.003 0.000 0.266 653 T C 2.092 176.856 174.700 0.107 0.000 1.037 653 T CA 2.002 64.235 62.100 0.222 0.000 1.146 653 T CB -0.332 68.680 68.868 0.240 0.000 0.865 653 T HN 0.540 nan 8.240 nan 0.000 0.435 654 S N 1.882 117.617 115.700 0.058 0.000 2.368 654 S HA 0.002 4.470 4.470 -0.003 0.000 0.225 654 S C 2.117 176.727 174.600 0.017 0.000 1.030 654 S CA 0.820 59.037 58.200 0.029 0.000 0.999 654 S CB -0.847 62.363 63.200 0.017 0.000 0.844 654 S HN 0.407 nan 8.310 nan 0.000 0.459 655 L N 0.202 121.435 121.223 0.016 0.000 2.056 655 L HA 0.006 4.344 4.340 -0.003 0.000 0.207 655 L C 2.654 179.525 176.870 0.001 0.000 1.078 655 L CA 0.993 55.833 54.840 -0.001 0.000 0.749 655 L CB -0.537 41.514 42.059 -0.013 0.000 0.901 655 L HN 0.318 nan 8.230 nan 0.000 0.433 656 L N 0.176 121.415 121.223 0.026 0.000 2.056 656 L HA -0.187 4.151 4.340 -0.003 0.000 0.207 656 L C 2.714 179.579 176.870 -0.009 0.000 1.078 656 L CA 1.663 56.513 54.840 0.017 0.000 0.749 656 L CB -0.552 41.545 42.059 0.064 0.000 0.901 656 L HN 0.114 nan 8.230 nan 0.000 0.433 657 R N -1.105 119.392 120.500 -0.006 0.000 2.092 657 R HA -0.210 4.128 4.340 -0.003 0.000 0.231 657 R C 2.323 178.599 176.300 -0.041 0.000 1.119 657 R CA 1.517 57.601 56.100 -0.028 0.000 0.970 657 R CB -0.203 30.086 30.300 -0.018 0.000 0.864 657 R HN 0.455 nan 8.270 nan 0.000 0.440 658 Q N 0.649 120.433 119.800 -0.028 0.000 2.123 658 Q HA 0.013 4.352 4.340 -0.003 0.000 0.199 658 Q C 0.878 176.863 176.000 -0.025 0.000 0.966 658 Q CA 0.950 56.731 55.803 -0.035 0.000 0.845 658 Q CB -0.099 28.631 28.738 -0.013 0.000 0.907 658 Q HN 0.381 nan 8.270 nan 0.000 0.439 662 L N 0.853 122.019 121.223 -0.095 0.000 2.467 662 L HA 0.408 4.747 4.340 -0.003 0.000 0.270 662 L C -1.324 175.512 176.870 -0.057 0.000 1.205 662 L CA -1.372 53.431 54.840 -0.062 0.000 0.828 662 L CB -0.019 42.007 42.059 -0.055 0.000 1.101 662 L HN 0.191 nan 8.230 nan 0.000 0.479 663 P HA -0.067 nan 4.420 nan 0.000 0.257 663 P C 0.027 177.308 177.300 -0.033 0.000 1.162 663 P CA 0.405 63.485 63.100 -0.033 0.000 0.762 663 P CB 0.412 32.097 31.700 -0.025 0.000 0.753 664 Q N 1.572 121.353 119.800 -0.032 0.000 2.061 664 Q HA -0.142 4.196 4.340 -0.003 0.000 0.204 664 Q C 1.683 177.671 176.000 -0.020 0.000 0.984 664 Q CA 1.876 57.662 55.803 -0.028 0.000 0.846 664 Q CB -0.345 28.378 28.738 -0.025 0.000 0.902 664 Q HN 0.467 nan 8.270 nan 0.000 0.421 665 S N -0.411 115.278 115.700 -0.018 0.000 2.515 665 S HA 0.028 4.496 4.470 -0.003 0.000 0.231 665 S C 1.293 175.884 174.600 -0.015 0.000 0.987 665 S CA 0.505 58.696 58.200 -0.015 0.000 0.936 665 S CB -0.023 63.169 63.200 -0.014 0.000 0.766 665 S HN 0.542 nan 8.310 nan 0.000 0.528 666 A N 0.172 122.981 122.820 -0.018 0.000 3.768 666 A HA -0.217 4.101 4.320 -0.003 0.000 0.270 666 A C 1.003 178.574 177.584 -0.021 0.000 1.019 666 A CA 1.158 53.184 52.037 -0.019 0.000 1.058 666 A CB -2.386 16.605 19.000 -0.015 0.000 1.085 666 A HN 0.916 nan 8.150 nan 0.000 0.857 667 A N -0.476 122.332 122.820 -0.020 0.000 2.256 667 A HA 0.632 4.950 4.320 -0.003 0.000 0.276 667 A C 0.979 178.550 177.584 -0.022 0.000 1.259 667 A CA 1.050 53.074 52.037 -0.022 0.000 0.813 667 A CB -0.080 18.909 19.000 -0.019 0.000 1.200 667 A HN 1.881 nan 8.150 nan 0.000 0.506 668 T N -2.458 112.083 114.554 -0.022 0.000 3.401 668 T HA 0.518 4.866 4.350 -0.003 0.000 0.341 668 T C -2.145 172.546 174.700 -0.015 0.000 1.674 668 T CA -0.891 61.198 62.100 -0.019 0.000 1.600 668 T CB 0.453 69.307 68.868 -0.023 0.000 0.974 668 T HN 0.365 nan 8.240 nan 0.000 0.672 669 P HA 0.221 nan 4.420 nan 0.000 0.217 669 P C 1.176 178.471 177.300 -0.007 0.000 1.150 669 P CA 1.416 64.510 63.100 -0.010 0.000 0.832 669 P CB -0.056 31.639 31.700 -0.009 0.000 0.787 670 A N -3.751 119.065 122.820 -0.007 0.000 3.294 670 A HA -0.112 4.206 4.320 -0.003 0.000 0.242 670 A C 0.268 177.851 177.584 -0.002 0.000 1.282 670 A CA 0.014 52.049 52.037 -0.004 0.000 1.197 670 A CB -2.323 16.674 19.000 -0.003 0.000 1.145 670 A HN 0.141 nan 8.150 nan 0.000 0.898 671 L N 0.721 121.943 121.223 -0.002 0.000 2.456 671 L HA 0.411 4.749 4.340 -0.003 0.000 0.272 671 L C 1.170 178.042 176.870 0.003 0.000 1.189 671 L CA 1.149 55.990 54.840 0.001 0.000 0.846 671 L CB 0.869 42.928 42.059 0.000 0.000 1.111 671 L HN 0.602 nan 8.230 nan 0.000 0.475 672 S N 2.795 118.499 115.700 0.007 0.000 2.585 672 S HA 0.524 4.992 4.470 -0.003 0.000 0.277 672 S C -0.268 174.343 174.600 0.019 0.000 1.241 672 S CA -0.706 57.501 58.200 0.011 0.000 1.041 672 S CB 0.677 63.883 63.200 0.011 0.000 0.987 672 S HN 0.794 nan 8.310 nan 0.000 0.512 673 N N 3.332 122.049 118.700 0.028 0.000 2.238 673 N HA 0.499 5.237 4.740 -0.003 0.000 0.302 673 N C -2.750 172.798 175.510 0.064 0.000 1.072 673 N CA -1.971 51.108 53.050 0.047 0.000 0.792 673 N CB 0.962 39.480 38.487 0.052 0.000 1.425 673 N HN 0.173 nan 8.380 nan 0.000 0.478 674 P HA -0.083 nan 4.420 nan 0.000 0.225 674 P C 1.021 178.368 177.300 0.080 0.000 1.156 674 P CA 0.868 64.005 63.100 0.060 0.000 0.787 674 P CB 0.065 31.795 31.700 0.050 0.000 0.802 675 H N 0.427 119.511 119.070 0.023 0.000 2.253 675 H HA -0.143 4.411 4.556 -0.003 0.000 0.296 675 H C 1.766 177.108 175.328 0.022 0.000 1.074 675 H CA 1.637 57.702 56.048 0.028 0.000 1.263 675 H CB -0.770 29.007 29.762 0.025 0.000 1.363 675 H HN -0.059 nan 8.280 nan 0.000 0.489 676 L N 1.064 122.437 121.223 0.250 0.000 2.079 676 L HA -0.135 4.204 4.340 -0.003 0.000 0.210 676 L C 2.403 179.312 176.870 0.066 0.000 1.081 676 L CA 2.102 57.032 54.840 0.150 0.000 0.752 676 L CB -1.216 40.897 42.059 0.091 0.000 0.896 676 L HN 0.244 nan 8.230 nan 0.000 0.433 677 T N 0.341 114.925 114.554 0.051 0.000 2.607 677 T HA -0.280 4.069 4.350 -0.003 0.000 0.267 677 T C 1.926 176.632 174.700 0.011 0.000 1.049 677 T CA 2.030 64.145 62.100 0.025 0.000 1.162 677 T CB -0.783 68.099 68.868 0.023 0.000 0.863 677 T HN 0.585 nan 8.240 nan 0.000 0.424 678 A N 0.821 123.640 122.820 -0.003 0.000 1.917 678 A HA -0.126 4.192 4.320 -0.003 0.000 0.219 678 A C 2.609 180.187 177.584 -0.010 0.000 1.182 678 A CA 1.885 53.912 52.037 -0.017 0.000 0.633 678 A CB -1.157 17.813 19.000 -0.051 0.000 0.819 678 A HN 0.387 nan 8.150 nan 0.000 0.448 679 V N 0.059 119.967 119.914 -0.011 0.000 2.343 679 V HA -0.256 3.863 4.120 -0.003 0.000 0.247 679 V C 2.513 178.609 176.094 0.002 0.000 1.051 679 V CA 1.957 64.258 62.300 0.001 0.000 1.036 679 V CB -0.753 31.080 31.823 0.016 0.000 0.654 679 V HN 0.585 nan 8.190 nan 0.000 0.451 680 L N -0.430 120.796 121.223 0.006 0.000 2.141 680 L HA -0.136 4.202 4.340 -0.003 0.000 0.209 680 L C 2.700 179.573 176.870 0.005 0.000 1.094 680 L CA 1.065 55.907 54.840 0.003 0.000 0.763 680 L CB -0.645 41.417 42.059 0.004 0.000 0.908 680 L HN 0.355 nan 8.230 nan 0.000 0.437 681 Q N -0.220 119.584 119.800 0.007 0.000 2.224 681 Q HA -0.053 4.285 4.340 -0.003 0.000 0.203 681 Q C 0.898 176.908 176.000 0.017 0.000 0.970 681 Q CA 0.553 56.361 55.803 0.009 0.000 0.865 681 Q CB -0.351 28.391 28.738 0.007 0.000 0.922 681 Q HN 0.435 nan 8.270 nan 0.000 0.445 682 N N 1.083 119.797 118.700 0.023 0.000 2.498 682 N HA 0.013 4.751 4.740 -0.003 0.000 0.287 682 N C 0.759 176.302 175.510 0.054 0.000 1.097 682 N CA -0.080 52.996 53.050 0.045 0.000 0.973 682 N CB 1.196 39.722 38.487 0.066 0.000 1.153 682 N HN -0.150 nan 8.380 nan 0.000 0.472 683 K N 2.108 122.555 120.400 0.079 0.000 1.965 683 K HA -0.175 4.144 4.320 -0.003 0.000 0.218 683 K C 1.717 178.390 176.600 0.120 0.000 1.048 683 K CA 1.407 57.748 56.287 0.091 0.000 0.960 683 K CB -0.681 31.880 32.500 0.102 0.000 0.732 683 K HN 0.613 nan 8.250 nan 0.000 0.444 684 F N 1.533 121.503 119.950 0.034 0.000 2.126 684 F HA -0.143 4.382 4.527 -0.003 0.000 0.299 684 F C 2.047 177.873 175.800 0.043 0.000 1.096 684 F CA 1.875 59.904 58.000 0.049 0.000 1.255 684 F CB -0.783 38.253 39.000 0.059 0.000 0.997 684 F HN 0.116 nan 8.300 nan 0.000 0.479 685 G N 0.950 109.728 108.800 -0.037 0.000 2.491 685 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.218 685 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.218 685 G C 1.590 176.386 174.900 -0.174 0.000 1.180 685 G CA 1.145 46.160 45.100 -0.141 0.000 0.774 685 G HN 0.444 nan 8.290 nan 0.000 0.562 686 L N 1.097 122.270 121.223 -0.083 0.000 2.017 686 L HA -0.001 4.338 4.340 -0.003 0.000 0.208 686 L C 3.019 179.840 176.870 -0.083 0.000 1.073 686 L CA 2.426 57.230 54.840 -0.058 0.000 0.745 686 L CB -0.722 41.327 42.059 -0.016 0.000 0.894 686 L HN 0.201 nan 8.230 nan 0.000 0.432 687 S N -0.376 115.268 115.700 -0.094 0.000 2.374 687 S HA -0.215 4.253 4.470 -0.003 0.000 0.227 687 S C 1.841 176.355 174.600 -0.142 0.000 1.037 687 S CA 1.677 59.831 58.200 -0.078 0.000 1.024 687 S CB -0.650 62.534 63.200 -0.026 0.000 0.861 687 S HN 0.437 nan 8.310 nan 0.000 0.456 688 L N 1.246 122.271 121.223 -0.330 0.000 2.083 688 L HA 0.041 4.379 4.340 -0.003 0.000 0.209 688 L C 2.040 178.804 176.870 -0.176 0.000 1.083 688 L CA 1.309 55.943 54.840 -0.344 0.000 0.752 688 L CB -0.618 41.045 42.059 -0.661 0.000 0.899 688 L HN 0.267 nan 8.230 nan 0.000 0.433 689 L N -1.219 119.918 121.223 -0.142 0.000 2.046 689 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 689 L C 2.279 179.132 176.870 -0.028 0.000 1.077 689 L CA 1.656 56.456 54.840 -0.068 0.000 0.747 689 L CB -0.366 41.666 42.059 -0.046 0.000 0.896 689 L HN 0.257 nan 8.230 nan 0.000 0.432 690 L N -0.705 120.506 121.223 -0.020 0.000 2.017 690 L HA -0.208 4.130 4.340 -0.003 0.000 0.208 690 L C 2.423 179.304 176.870 0.018 0.000 1.073 690 L CA 1.588 56.439 54.840 0.018 0.000 0.745 690 L CB -0.716 41.360 42.059 0.027 0.000 0.894 690 L HN 0.397 nan 8.230 nan 0.000 0.432 691 I N -2.683 117.892 120.570 0.008 0.000 2.676 691 I HA -0.153 4.015 4.170 -0.003 0.000 0.259 691 I C 2.169 178.277 176.117 -0.015 0.000 1.194 691 I CA 1.307 62.620 61.300 0.022 0.000 1.473 691 I CB -0.684 37.349 38.000 0.055 0.000 1.096 691 I HN 0.072 nan 8.210 nan 0.000 0.443 692 L N 0.067 121.278 121.223 -0.021 0.000 2.072 692 L HA -0.084 4.255 4.340 -0.003 0.000 0.205 692 L C 2.584 179.476 176.870 0.036 0.000 1.079 692 L CA 1.298 56.127 54.840 -0.018 0.000 0.752 692 L CB -0.430 41.623 42.059 -0.010 0.000 0.906 692 L HN 0.290 nan 8.230 nan 0.000 0.436 693 L N -1.230 120.022 121.223 0.048 0.000 2.046 693 L HA -0.226 4.113 4.340 -0.003 0.000 0.208 693 L C 2.825 179.726 176.870 0.051 0.000 1.077 693 L CA 1.290 56.178 54.840 0.080 0.000 0.747 693 L CB -0.610 41.430 42.059 -0.033 0.000 0.896 693 L HN 0.238 nan 8.230 nan 0.000 0.432 694 S N 0.018 115.725 115.700 0.010 0.000 2.359 694 S HA -0.255 4.213 4.470 -0.003 0.000 0.224 694 S C 2.195 176.771 174.600 -0.040 0.000 1.035 694 S CA 1.682 59.886 58.200 0.006 0.000 1.018 694 S CB -0.137 63.086 63.200 0.038 0.000 0.876 694 S HN 0.302 nan 8.310 nan 0.000 0.448 695 R N 1.023 121.450 120.500 -0.123 0.000 2.081 695 R HA 0.032 4.370 4.340 -0.003 0.000 0.235 695 R C 2.332 178.480 176.300 -0.253 0.000 1.131 695 R CA 2.187 58.119 56.100 -0.280 0.000 0.960 695 R CB -1.528 28.511 30.300 -0.434 0.000 0.856 695 R HN 0.435 nan 8.270 nan 0.000 0.436 696 G N -0.021 108.647 108.800 -0.220 0.000 2.450 696 G HA2 -0.333 3.626 3.960 -0.003 0.000 0.220 696 G HA3 -0.333 3.626 3.960 -0.003 0.000 0.220 696 G C 1.398 176.086 174.900 -0.352 0.000 1.130 696 G CA 1.079 45.873 45.100 -0.510 0.000 0.760 696 G HN 0.514 nan 8.290 nan 0.000 0.557 697 E N 0.849 121.007 120.200 -0.070 0.000 2.152 697 E HA -0.073 4.275 4.350 -0.003 0.000 0.192 697 E C 1.902 178.465 176.600 -0.062 0.000 0.983 697 E CA 1.283 57.677 56.400 -0.011 0.000 0.818 697 E CB -0.375 29.338 29.700 0.023 0.000 0.758 697 E HN 0.329 nan 8.360 nan 0.000 0.467 698 D N -0.654 119.693 120.400 -0.088 0.000 2.084 698 D HA -0.133 4.505 4.640 -0.003 0.000 0.194 698 D C 1.730 177.970 176.300 -0.100 0.000 0.990 698 D CA 0.997 54.960 54.000 -0.062 0.000 0.826 698 D CB -0.067 40.712 40.800 -0.034 0.000 0.971 698 D HN 0.174 nan 8.370 nan 0.000 0.453 699 L N 0.539 121.654 121.223 -0.179 0.000 2.042 699 L HA -0.152 4.186 4.340 -0.003 0.000 0.210 699 L C 2.433 179.200 176.870 -0.171 0.000 1.076 699 L CA 1.330 56.054 54.840 -0.194 0.000 0.749 699 L CB -1.724 40.160 42.059 -0.292 0.000 0.893 699 L HN 0.230 nan 8.230 nan 0.000 0.432 700 Q N -0.227 119.458 119.800 -0.191 0.000 2.112 700 Q HA -0.217 4.121 4.340 -0.003 0.000 0.206 700 Q C 2.572 178.537 176.000 -0.058 0.000 0.987 700 Q CA 2.361 58.096 55.803 -0.113 0.000 0.858 700 Q CB -0.361 28.357 28.738 -0.034 0.000 0.905 700 Q HN 0.383 nan 8.270 nan 0.000 0.420 701 S N -0.190 115.480 115.700 -0.050 0.000 2.368 701 S HA -0.089 4.379 4.470 -0.003 0.000 0.225 701 S C 0.494 175.077 174.600 -0.029 0.000 1.030 701 S CA 0.713 58.896 58.200 -0.029 0.000 0.999 701 S CB -0.633 62.555 63.200 -0.020 0.000 0.844 701 S HN 0.635 nan 8.310 nan 0.000 0.459 702 S N 2.226 117.904 115.700 -0.037 0.000 2.887 702 S HA 0.060 4.528 4.470 -0.003 0.000 0.337 702 S C 0.152 174.736 174.600 -0.027 0.000 1.209 702 S CA 0.572 58.753 58.200 -0.032 0.000 1.186 702 S CB -0.129 63.049 63.200 -0.038 0.000 0.925 702 S HN 0.557 nan 8.310 nan 0.000 0.522 703 D N 1.481 121.869 120.400 -0.020 0.000 2.772 703 D HA -0.113 4.525 4.640 -0.003 0.000 0.233 703 D C -1.566 174.724 176.300 -0.017 0.000 1.143 703 D CA 0.734 54.724 54.000 -0.017 0.000 0.700 703 D CB -1.784 39.006 40.800 -0.016 0.000 1.076 703 D HN 0.622 nan 8.370 nan 0.000 0.430 712 N N 1.464 120.254 118.700 0.151 0.000 2.084 712 N HA -0.127 4.611 4.740 -0.003 0.000 0.190 712 N C 1.351 176.935 175.510 0.123 0.000 1.030 712 N CA 1.713 54.838 53.050 0.124 0.000 0.849 712 N CB -0.156 38.377 38.487 0.076 0.000 1.012 712 N HN 0.533 nan 8.380 nan 0.000 0.423 713 Q N -0.724 119.150 119.800 0.125 0.000 2.172 713 Q HA -0.085 4.254 4.340 -0.003 0.000 0.200 713 Q C 1.917 177.999 176.000 0.137 0.000 0.964 713 Q CA 0.533 56.398 55.803 0.105 0.000 0.855 713 Q CB -0.120 28.674 28.738 0.092 0.000 0.918 713 Q HN 0.542 nan 8.270 nan 0.000 0.444 714 W N 1.551 122.854 121.300 0.005 0.000 2.358 714 W HA -0.181 4.479 4.660 0.001 0.000 0.303 714 W C 1.404 177.902 176.519 -0.036 0.000 1.208 714 W CA 1.636 58.968 57.345 -0.021 0.000 1.274 714 W CB -0.048 29.411 29.460 -0.002 0.000 1.138 714 W HN 0.087 nan 8.180 nan 0.000 0.515 715 T N 0.686 115.278 114.554 0.065 0.000 2.746 715 T HA -0.273 4.075 4.350 -0.003 0.000 0.267 715 T C 1.529 176.244 174.700 0.025 0.000 1.039 715 T CA 2.020 64.152 62.100 0.054 0.000 1.142 715 T CB -0.396 68.648 68.868 0.294 0.000 0.866 715 T HN 0.274 nan 8.240 nan 0.000 0.444 716 E N 0.303 120.517 120.200 0.022 0.000 2.106 716 E HA -0.059 4.289 4.350 -0.003 0.000 0.192 716 E C 0.794 177.360 176.600 -0.055 0.000 0.984 716 E CA 0.340 56.746 56.400 0.010 0.000 0.806 716 E CB 0.072 29.772 29.700 -0.001 0.000 0.750 716 E HN 0.185 nan 8.360 nan 0.000 0.458 722 T N 0.724 115.257 114.554 -0.036 0.000 2.746 722 T HA -0.181 4.167 4.350 -0.003 0.000 0.267 722 T C 1.929 176.600 174.700 -0.048 0.000 1.039 722 T CA 1.706 63.790 62.100 -0.028 0.000 1.142 722 T CB -0.683 68.147 68.868 -0.065 0.000 0.866 722 T HN 0.712 nan 8.240 nan 0.000 0.444 723 R N 1.151 121.643 120.500 -0.015 0.000 2.189 723 R HA 0.078 4.417 4.340 -0.003 0.000 0.223 723 R C 2.181 178.473 176.300 -0.013 0.000 1.092 723 R CA 1.452 57.552 56.100 0.001 0.000 0.989 723 R CB -0.281 30.041 30.300 0.037 0.000 0.876 723 R HN 0.388 nan 8.270 nan 0.000 0.457 724 E N 1.003 121.193 120.200 -0.018 0.000 2.190 724 E HA 0.090 4.438 4.350 -0.003 0.000 0.191 724 E C 1.912 178.496 176.600 -0.027 0.000 0.978 724 E CA 0.470 56.860 56.400 -0.016 0.000 0.839 724 E CB 0.039 29.733 29.700 -0.011 0.000 0.787 724 E HN 0.334 nan 8.360 nan 0.000 0.473 725 L N 0.028 121.225 121.223 -0.042 0.000 2.046 725 L HA -0.146 4.192 4.340 -0.003 0.000 0.208 725 L C 2.188 179.011 176.870 -0.078 0.000 1.077 725 L CA 0.911 55.713 54.840 -0.064 0.000 0.747 725 L CB -0.365 41.634 42.059 -0.101 0.000 0.896 725 L HN 0.202 nan 8.230 nan 0.000 0.432 726 L N -0.806 120.367 121.223 -0.084 0.000 2.093 726 L HA -0.164 4.175 4.340 -0.003 0.000 0.208 726 L C 2.776 179.619 176.870 -0.045 0.000 1.085 726 L CA 0.967 55.762 54.840 -0.074 0.000 0.755 726 L CB -0.489 41.528 42.059 -0.071 0.000 0.904 726 L HN 0.226 nan 8.230 nan 0.000 0.435 727 R N 0.737 121.217 120.500 -0.033 0.000 2.070 727 R HA -0.090 4.248 4.340 -0.003 0.000 0.227 727 R C 0.664 176.953 176.300 -0.018 0.000 1.147 727 R CA 0.816 56.904 56.100 -0.020 0.000 0.924 727 R CB -0.236 30.057 30.300 -0.012 0.000 0.827 727 R HN 0.029 nan 8.270 nan 0.000 0.431 728 I N 3.497 124.057 120.570 -0.017 0.000 2.826 728 I HA -0.041 4.127 4.170 -0.003 0.000 0.295 728 I C -1.866 174.241 176.117 -0.017 0.000 1.213 728 I CA -1.421 59.871 61.300 -0.013 0.000 1.436 728 I CB 0.468 38.462 38.000 -0.010 0.000 1.348 728 I HN 0.292 nan 8.210 nan 0.000 0.570 729 P HA -0.057 nan 4.420 nan 0.000 0.269 729 P C 0.060 177.351 177.300 -0.015 0.000 1.215 729 P CA -0.252 62.840 63.100 -0.014 0.000 0.780 729 P CB 0.553 32.247 31.700 -0.009 0.000 0.898 730 Q N 1.646 121.436 119.800 -0.017 0.000 2.230 730 Q HA -0.113 4.225 4.340 -0.003 0.000 0.202 730 Q C 1.935 177.929 176.000 -0.010 0.000 0.963 730 Q CA 1.439 57.232 55.803 -0.016 0.000 0.866 730 Q CB -0.454 28.273 28.738 -0.019 0.000 0.931 730 Q HN 0.544 nan 8.270 nan 0.000 0.452 731 A N 0.627 123.442 122.820 -0.008 0.000 1.933 731 A HA -0.081 4.237 4.320 -0.003 0.000 0.218 731 A C 2.135 179.718 177.584 -0.003 0.000 1.175 731 A CA 1.570 53.604 52.037 -0.004 0.000 0.628 731 A CB -0.712 18.286 19.000 -0.004 0.000 0.814 731 A HN 0.498 nan 8.150 nan 0.000 0.444 732 A N -1.333 121.485 122.820 -0.003 0.000 2.208 732 A HA 0.425 4.743 4.320 -0.003 0.000 0.209 732 A C 0.890 178.473 177.584 -0.001 0.000 1.161 732 A CA -0.057 51.980 52.037 -0.001 0.000 0.782 732 A CB -0.399 18.601 19.000 -0.001 0.000 0.816 732 A HN 0.516 nan 8.150 nan 0.000 0.477 733 L N 0.660 121.881 121.223 -0.003 0.000 2.331 733 L HA 0.575 4.913 4.340 -0.003 0.000 0.278 733 L C 0.687 177.558 176.870 0.001 0.000 1.106 733 L CA -0.514 54.324 54.840 -0.003 0.000 0.824 733 L CB 1.062 43.115 42.059 -0.010 0.000 1.142 733 L HN 0.301 nan 8.230 nan 0.000 0.443 734 A N 4.536 127.359 122.820 0.005 0.000 2.256 734 A HA 0.318 4.636 4.320 -0.003 0.000 0.276 734 A C -0.425 177.166 177.584 0.013 0.000 1.259 734 A CA -0.299 51.745 52.037 0.011 0.000 0.813 734 A CB 0.268 19.278 19.000 0.017 0.000 1.200 734 A HN 0.675 nan 8.150 nan 0.000 0.506 735 K N 0.389 120.800 120.400 0.019 0.000 2.389 735 K HA 0.501 4.819 4.320 -0.003 0.000 0.261 735 K C -2.915 173.702 176.600 0.028 0.000 1.014 735 K CA -2.058 54.241 56.287 0.021 0.000 0.920 735 K CB 0.865 33.377 32.500 0.021 0.000 1.149 735 K HN 0.254 nan 8.250 nan 0.000 0.444 736 P HA 0.031 nan 4.420 nan 0.000 0.267 736 P C 0.310 177.634 177.300 0.040 0.000 1.205 736 P CA -0.201 62.917 63.100 0.031 0.000 0.765 736 P CB 0.519 32.236 31.700 0.028 0.000 0.828 737 I N 0.972 121.574 120.570 0.053 0.000 2.264 737 I HA -0.158 4.010 4.170 -0.003 0.000 0.248 737 I C 1.230 177.378 176.117 0.053 0.000 1.111 737 I CA 1.987 63.323 61.300 0.061 0.000 1.382 737 I CB -0.295 37.757 38.000 0.086 0.000 1.060 737 I HN 0.329 nan 8.210 nan 0.000 0.418 738 S N -1.067 114.664 115.700 0.051 0.000 2.556 738 S HA 0.634 5.103 4.470 -0.003 0.000 0.271 738 S C -1.022 173.606 174.600 0.047 0.000 1.135 738 S CA -0.766 57.463 58.200 0.048 0.000 0.858 738 S CB 0.945 64.177 63.200 0.055 0.000 1.114 738 S HN 0.010 nan 8.310 nan 0.000 0.468 739 I N 3.944 124.541 120.570 0.045 0.000 2.382 739 I HA 0.367 4.536 4.170 -0.003 0.000 0.286 739 I C -2.172 173.977 176.117 0.054 0.000 1.002 739 I CA -2.186 59.144 61.300 0.049 0.000 1.135 739 I CB 1.831 39.858 38.000 0.044 0.000 1.288 739 I HN 0.485 nan 8.210 nan 0.000 0.448 740 P HA 0.087 nan 4.420 nan 0.000 0.269 740 P C 0.854 178.192 177.300 0.063 0.000 1.215 740 P CA -0.189 62.950 63.100 0.065 0.000 0.780 740 P CB 0.653 32.393 31.700 0.067 0.000 0.898 741 T N -2.167 112.421 114.554 0.057 0.000 2.976 741 T HA -0.088 4.260 4.350 -0.003 0.000 0.257 741 T C 1.125 175.858 174.700 0.056 0.000 1.051 741 T CA 0.564 62.696 62.100 0.052 0.000 1.141 741 T CB -0.734 68.158 68.868 0.040 0.000 0.881 741 T HN 0.405 nan 8.240 nan 0.000 0.461 742 N N 1.912 120.643 118.700 0.052 0.000 2.515 742 N HA 0.079 4.817 4.740 -0.003 0.000 0.191 742 N C 1.528 177.066 175.510 0.047 0.000 1.182 742 N CA 0.164 53.241 53.050 0.046 0.000 0.879 742 N CB -0.910 37.600 38.487 0.038 0.000 0.984 742 N HN 0.423 nan 8.380 nan 0.000 0.453 743 L N 0.178 121.443 121.223 0.071 0.000 2.083 743 L HA -0.129 4.210 4.340 -0.003 0.000 0.209 743 L C 2.366 179.347 176.870 0.184 0.000 1.083 743 L CA 1.173 56.070 54.840 0.095 0.000 0.752 743 L CB -0.552 41.624 42.059 0.195 0.000 0.899 743 L HN 0.241 nan 8.230 nan 0.000 0.433 744 V N -3.878 116.142 119.914 0.176 0.000 2.490 744 V HA -0.231 3.888 4.120 -0.003 0.000 0.250 744 V C 2.466 178.647 176.094 0.145 0.000 1.061 744 V CA 2.142 64.553 62.300 0.186 0.000 1.064 744 V CB -0.361 31.528 31.823 0.110 0.000 0.670 744 V HN 0.381 nan 8.190 nan 0.000 0.461 745 S N -0.065 115.687 115.700 0.088 0.000 2.414 745 S HA -0.056 4.412 4.470 -0.003 0.000 0.227 745 S C 1.799 176.429 174.600 0.051 0.000 1.022 745 S CA 1.382 59.616 58.200 0.057 0.000 0.958 745 S CB -0.391 62.831 63.200 0.037 0.000 0.797 745 S HN 0.635 nan 8.310 nan 0.000 0.493 746 L N 0.801 122.035 121.223 0.018 0.000 1.994 746 L HA 0.110 4.448 4.340 -0.003 0.000 0.208 746 L C 1.795 178.673 176.870 0.013 0.000 1.071 746 L CA 2.042 56.868 54.840 -0.023 0.000 0.745 746 L CB -0.986 40.938 42.059 -0.224 0.000 0.892 746 L HN 0.340 nan 8.230 nan 0.000 0.431 747 F N -0.091 119.926 119.950 0.111 0.000 2.259 747 F HA -0.119 4.407 4.527 -0.001 0.000 0.298 747 F C 2.832 178.666 175.800 0.055 0.000 1.088 747 F CA 1.187 59.232 58.000 0.074 0.000 1.358 747 F CB -1.259 37.745 39.000 0.005 0.000 1.040 747 F HN 0.309 nan 8.300 nan 0.000 0.505 748 S N 0.475 116.291 115.700 0.193 0.000 2.442 748 S HA -0.177 4.291 4.470 -0.003 0.000 0.236 748 S C 1.943 176.549 174.600 0.011 0.000 1.007 748 S CA 0.752 59.006 58.200 0.090 0.000 0.965 748 S CB -0.568 62.669 63.200 0.062 0.000 0.773 748 S HN 0.421 nan 8.310 nan 0.000 0.504 749 R N -0.595 119.875 120.500 -0.049 0.000 2.189 749 R HA 0.075 4.414 4.340 -0.003 0.000 0.218 749 R C 0.998 177.011 176.300 -0.477 0.000 1.074 749 R CA 1.282 57.198 56.100 -0.307 0.000 0.991 749 R CB -0.244 29.752 30.300 -0.506 0.000 0.883 749 R HN 0.607 nan 8.270 nan 0.000 0.457 750 Y N -0.931 119.329 120.300 -0.067 0.000 2.430 750 Y HA 0.171 4.719 4.550 -0.004 0.000 0.254 750 Y C 0.696 176.482 175.900 -0.189 0.000 1.088 750 Y CA -0.654 57.328 58.100 -0.197 0.000 1.267 750 Y CB 0.936 39.090 38.460 -0.509 0.000 1.204 750 Y HN -0.197 nan 8.280 nan 0.000 0.515 751 V N -2.599 117.344 119.914 0.048 0.000 3.141 751 V HA 0.636 4.754 4.120 -0.003 0.000 0.312 751 V C -0.938 175.189 176.094 0.054 0.000 1.157 751 V CA -1.247 61.084 62.300 0.050 0.000 1.041 751 V CB 1.803 33.639 31.823 0.022 0.000 1.071 751 V HN 0.047 nan 8.190 nan 0.000 0.441 752 D N 0.608 121.038 120.400 0.050 0.000 2.423 752 D HA 0.375 5.013 4.640 -0.003 0.000 0.255 752 D C 0.773 177.088 176.300 0.024 0.000 1.174 752 D CA -0.720 53.302 54.000 0.037 0.000 1.008 752 D CB 0.708 41.530 40.800 0.038 0.000 1.101 752 D HN 0.369 nan 8.370 nan 0.000 0.516 753 R N -0.790 119.721 120.500 0.018 0.000 2.159 753 R HA -0.153 4.185 4.340 -0.003 0.000 0.237 753 R C 1.916 178.217 176.300 0.002 0.000 1.131 753 R CA 1.497 57.604 56.100 0.011 0.000 0.982 753 R CB -0.823 29.483 30.300 0.010 0.000 0.868 753 R HN 0.626 nan 8.270 nan 0.000 0.453 754 Q N 1.004 120.807 119.800 0.004 0.000 1.956 754 Q HA -0.184 4.154 4.340 -0.003 0.000 0.208 754 Q C 1.404 177.394 176.000 -0.016 0.000 0.998 754 Q CA 2.097 57.899 55.803 -0.003 0.000 0.855 754 Q CB -0.165 28.575 28.738 0.004 0.000 0.928 754 Q HN 0.070 nan 8.270 nan 0.000 0.418 755 K N -0.273 120.116 120.400 -0.018 0.000 2.288 755 K HA -0.003 4.316 4.320 -0.003 0.000 0.201 755 K C 1.765 178.319 176.600 -0.077 0.000 1.048 755 K CA 0.682 56.941 56.287 -0.046 0.000 0.956 755 K CB -0.369 32.107 32.500 -0.040 0.000 0.746 755 K HN 0.230 nan 8.250 nan 0.000 0.461 756 L N 1.153 122.348 121.223 -0.047 0.000 2.083 756 L HA -0.167 4.172 4.340 -0.003 0.000 0.209 756 L C 1.113 177.947 176.870 -0.060 0.000 1.083 756 L CA 1.771 56.582 54.840 -0.048 0.000 0.752 756 L CB -0.512 41.551 42.059 0.007 0.000 0.899 756 L HN 0.170 nan 8.230 nan 0.000 0.433 757 N N -0.748 117.926 118.700 -0.042 0.000 2.142 757 N HA -0.133 4.605 4.740 -0.003 0.000 0.186 757 N C 1.708 177.184 175.510 -0.057 0.000 1.023 757 N CA 1.339 54.366 53.050 -0.038 0.000 0.852 757 N CB -0.467 38.006 38.487 -0.023 0.000 0.998 757 N HN 0.209 nan 8.380 nan 0.000 0.424 758 L N 0.769 121.951 121.223 -0.068 0.000 2.083 758 L HA -0.034 4.304 4.340 -0.003 0.000 0.209 758 L C 2.145 178.944 176.870 -0.117 0.000 1.083 758 L CA 1.013 55.806 54.840 -0.078 0.000 0.752 758 L CB -0.779 41.237 42.059 -0.071 0.000 0.899 758 L HN 0.156 nan 8.230 nan 0.000 0.433 759 L N -1.140 119.976 121.223 -0.177 0.000 2.027 759 L HA -0.205 4.134 4.340 -0.003 0.000 0.206 759 L C 2.530 179.279 176.870 -0.202 0.000 1.074 759 L CA 1.253 55.920 54.840 -0.287 0.000 0.745 759 L CB -0.525 41.210 42.059 -0.540 0.000 0.898 759 L HN 0.303 nan 8.230 nan 0.000 0.433 760 E N -0.452 119.669 120.200 -0.132 0.000 2.058 760 E HA -0.209 4.139 4.350 -0.003 0.000 0.194 760 E C 2.111 178.682 176.600 -0.048 0.000 0.997 760 E CA 1.883 58.245 56.400 -0.063 0.000 0.801 760 E CB -0.173 29.511 29.700 -0.028 0.000 0.746 760 E HN 0.420 nan 8.360 nan 0.000 0.450 761 T N 0.927 115.451 114.554 -0.050 0.000 2.759 761 T HA -0.182 4.166 4.350 -0.003 0.000 0.269 761 T C 1.834 176.510 174.700 -0.040 0.000 1.042 761 T CA 1.486 63.564 62.100 -0.036 0.000 1.140 761 T CB -0.104 68.744 68.868 -0.034 0.000 0.864 761 T HN 0.068 nan 8.240 nan 0.000 0.455 762 K N 0.474 120.838 120.400 -0.059 0.000 2.097 762 K HA 0.099 4.417 4.320 -0.003 0.000 0.205 762 K C 1.480 178.054 176.600 -0.044 0.000 1.050 762 K CA 0.975 57.228 56.287 -0.056 0.000 0.938 762 K CB -0.016 32.435 32.500 -0.081 0.000 0.718 762 K HN 0.294 nan 8.250 nan 0.000 0.442 763 L N 0.466 121.661 121.223 -0.047 0.000 2.728 763 L HA 0.177 4.515 4.340 -0.003 0.000 0.238 763 L C -0.158 176.710 176.870 -0.003 0.000 1.143 763 L CA -0.322 54.505 54.840 -0.020 0.000 0.937 763 L CB 0.519 42.569 42.059 -0.015 0.000 1.225 763 L HN 0.191 nan 8.230 nan 0.000 0.507 764 Q N 1.556 121.351 119.800 -0.009 0.000 2.435 764 Q HA -0.187 4.152 4.340 -0.003 0.000 0.312 764 Q C 0.081 176.089 176.000 0.014 0.000 1.333 764 Q CA 0.796 56.600 55.803 0.001 0.000 0.883 764 Q CB -1.474 27.267 28.738 0.005 0.000 1.170 764 Q HN 0.526 nan 8.270 nan 0.000 0.443 765 L N 0.000 121.234 121.223 0.018 0.000 2.949 765 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 765 L CA 0.000 54.864 54.840 0.040 0.000 0.813 765 L CB 0.000 42.096 42.059 0.062 0.000 0.961 765 L HN 0.000 nan 8.230 nan 0.000 0.502