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 3gyu_1_A DATA FIRST_RESID 512 DATA SEQUENCE YTLSEKDLKE LDSIRDSFQC XNEPLDNDQQ ASTLAKKEHN PTDILNVXDI DATA SEQUENCE TXRRLVKXAK RLGAFNEISE AGKFSLLKGG XIEXLTIRGV TVFNADKGVW DATA SEQUENCE QTPVDGHSQI SFNXFDKLRP DIKDTQKKGF LHFFNLLHSD VRKNDLAIDI DATA SEQUENCE IVLXVLFDSK REGLVSQQDK ETVEKLHRNY ESLLHRYLYS IHKEEAEQRF DATA SEQUENCE ASIPKALVAL RKVAENAVTL FLGAGNTTEA ASLPKEFFAT NY 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 512 Y HA 0.000 nan 4.550 nan 0.000 0.201 512 Y C 0.000 175.902 175.900 0.004 0.000 1.272 512 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 512 Y CB 0.000 38.451 38.460 -0.015 0.000 1.050 513 T N 0.861 115.521 114.554 0.176 0.000 2.802 513 T HA 0.417 4.768 4.350 0.002 0.000 0.305 513 T C -0.398 174.342 174.700 0.065 0.000 1.053 513 T CA -0.510 61.632 62.100 0.070 0.000 1.058 513 T CB 0.362 69.223 68.868 -0.010 0.000 0.988 513 T HN 0.374 nan 8.240 nan 0.000 0.539 514 L N 2.191 123.452 121.223 0.063 0.000 2.375 514 L HA 0.378 4.719 4.340 0.002 0.000 0.271 514 L C 1.270 178.162 176.870 0.036 0.000 1.107 514 L CA -0.946 53.932 54.840 0.064 0.000 0.806 514 L CB 1.188 43.307 42.059 0.100 0.000 1.146 514 L HN 1.005 nan 8.230 nan 0.000 0.447 515 S N 0.764 116.480 115.700 0.026 0.000 2.584 515 S HA 0.044 4.515 4.470 0.002 0.000 0.270 515 S C 0.810 175.421 174.600 0.018 0.000 1.346 515 S CA -0.452 57.755 58.200 0.012 0.000 1.018 515 S CB 0.806 64.009 63.200 0.004 0.000 0.899 515 S HN 0.704 nan 8.310 nan 0.000 0.542 516 E N 0.736 120.942 120.200 0.009 0.000 2.153 516 E HA -0.174 4.178 4.350 0.002 0.000 0.194 516 E C 1.916 178.524 176.600 0.014 0.000 0.988 516 E CA 0.969 57.377 56.400 0.012 0.000 0.811 516 E CB -0.132 29.572 29.700 0.006 0.000 0.746 516 E HN 0.743 nan 8.360 nan 0.000 0.466 517 K N 1.036 121.442 120.400 0.009 0.000 2.026 517 K HA -0.199 4.123 4.320 0.002 0.000 0.208 517 K C 1.498 178.106 176.600 0.014 0.000 1.048 517 K CA 1.753 58.044 56.287 0.008 0.000 0.929 517 K CB 0.070 32.569 32.500 -0.000 0.000 0.713 517 K HN -0.046 nan 8.250 nan 0.000 0.439 518 D N 0.909 121.322 120.400 0.021 0.000 2.149 518 D HA -0.155 4.487 4.640 0.002 0.000 0.198 518 D C 1.936 178.260 176.300 0.040 0.000 0.990 518 D CA 0.962 54.982 54.000 0.034 0.000 0.839 518 D CB -0.136 40.696 40.800 0.054 0.000 0.948 518 D HN 0.228 nan 8.370 nan 0.000 0.460 519 L N 0.273 121.521 121.223 0.042 0.000 2.141 519 L HA -0.129 4.213 4.340 0.002 0.000 0.209 519 L C 2.388 179.279 176.870 0.034 0.000 1.094 519 L CA 0.974 55.840 54.840 0.044 0.000 0.763 519 L CB -0.236 41.849 42.059 0.043 0.000 0.908 519 L HN -0.021 nan 8.230 nan 0.000 0.437 520 K N -0.244 120.173 120.400 0.029 0.000 2.057 520 K HA -0.185 4.136 4.320 0.002 0.000 0.206 520 K C 2.183 178.803 176.600 0.033 0.000 1.050 520 K CA 0.996 57.299 56.287 0.028 0.000 0.935 520 K CB 0.128 32.640 32.500 0.021 0.000 0.715 520 K HN 0.097 nan 8.250 nan 0.000 0.439 521 E N 0.629 120.848 120.200 0.032 0.000 2.072 521 E HA -0.142 4.209 4.350 0.002 0.000 0.191 521 E C 1.928 178.559 176.600 0.051 0.000 0.985 521 E CA 0.850 57.277 56.400 0.044 0.000 0.801 521 E CB -0.046 29.675 29.700 0.036 0.000 0.750 521 E HN 0.148 nan 8.360 nan 0.000 0.452 522 L N 1.686 122.924 121.223 0.024 0.000 2.131 522 L HA -0.171 4.170 4.340 0.002 0.000 0.210 522 L C 1.961 178.844 176.870 0.021 0.000 1.092 522 L CA 1.475 56.310 54.840 -0.008 0.000 0.759 522 L CB -0.825 41.213 42.059 -0.036 0.000 0.903 522 L HN 0.045 nan 8.230 nan 0.000 0.435 523 D N -1.365 119.056 120.400 0.035 0.000 2.117 523 D HA -0.170 4.471 4.640 0.002 0.000 0.197 523 D C 2.385 178.721 176.300 0.059 0.000 0.987 523 D CA 1.442 55.468 54.000 0.043 0.000 0.829 523 D CB 0.090 40.913 40.800 0.039 0.000 0.961 523 D HN 0.221 nan 8.370 nan 0.000 0.460 524 S N -0.180 115.560 115.700 0.068 0.000 2.356 524 S HA -0.113 4.359 4.470 0.002 0.000 0.223 524 S C 1.981 176.655 174.600 0.122 0.000 1.032 524 S CA 0.573 58.825 58.200 0.086 0.000 1.005 524 S CB -0.057 63.196 63.200 0.088 0.000 0.867 524 S HN 0.083 nan 8.310 nan 0.000 0.449 525 I N 1.680 122.335 120.570 0.141 0.000 2.179 525 I HA -0.086 4.085 4.170 0.002 0.000 0.242 525 I C 2.557 178.812 176.117 0.229 0.000 1.088 525 I CA 1.339 62.764 61.300 0.208 0.000 1.357 525 I CB -1.594 36.482 38.000 0.127 0.000 1.051 525 I HN 0.300 nan 8.210 nan 0.000 0.409 526 R N 1.524 122.095 120.500 0.117 0.000 2.096 526 R HA -0.213 4.128 4.340 0.002 0.000 0.240 526 R C 1.858 178.235 176.300 0.129 0.000 1.139 526 R CA 2.012 58.175 56.100 0.105 0.000 0.952 526 R CB -0.396 29.938 30.300 0.057 0.000 0.854 526 R HN 0.305 nan 8.270 nan 0.000 0.436 527 D N -0.543 119.918 120.400 0.101 0.000 2.117 527 D HA -0.100 4.541 4.640 0.002 0.000 0.197 527 D C 1.964 178.304 176.300 0.067 0.000 0.987 527 D CA 1.688 55.734 54.000 0.077 0.000 0.829 527 D CB -0.350 40.485 40.800 0.058 0.000 0.961 527 D HN 0.196 nan 8.370 nan 0.000 0.460 528 S N 0.035 115.780 115.700 0.075 0.000 2.374 528 S HA -0.148 4.323 4.470 0.002 0.000 0.227 528 S C 1.513 176.014 174.600 -0.165 0.000 1.037 528 S CA 0.826 58.995 58.200 -0.052 0.000 1.024 528 S CB -0.341 62.813 63.200 -0.078 0.000 0.861 528 S HN 0.243 nan 8.310 nan 0.000 0.456 529 F N 1.779 121.723 119.950 -0.009 0.000 2.732 529 F HA 0.136 4.664 4.527 0.002 0.000 0.303 529 F C 2.062 177.859 175.800 -0.006 0.000 1.110 529 F CA -0.196 57.795 58.000 -0.015 0.000 1.355 529 F CB -0.427 38.562 39.000 -0.019 0.000 1.081 529 F HN 0.236 nan 8.300 nan 0.000 0.565 530 Q N 0.166 120.039 119.800 0.123 0.000 2.369 530 Q HA -0.052 4.289 4.340 0.002 0.000 0.206 530 Q C 1.374 177.404 176.000 0.049 0.000 0.963 530 Q CA 0.640 56.493 55.803 0.083 0.000 0.894 530 Q CB -0.996 27.780 28.738 0.064 0.000 0.965 530 Q HN 0.460 nan 8.270 nan 0.000 0.475 534 E N 1.142 121.361 120.200 0.033 0.000 2.390 534 E HA 0.380 4.731 4.350 0.002 0.000 0.277 534 E C -2.715 173.899 176.600 0.024 0.000 0.939 534 E CA -1.927 54.489 56.400 0.027 0.000 0.769 534 E CB 2.859 32.572 29.700 0.022 0.000 1.251 534 E HN 0.057 nan 8.360 nan 0.000 0.450 535 P HA 0.073 nan 4.420 nan 0.000 0.269 535 P C -0.439 176.871 177.300 0.017 0.000 1.209 535 P CA 0.051 63.165 63.100 0.023 0.000 0.776 535 P CB 0.639 32.353 31.700 0.023 0.000 0.876 536 L N 2.545 123.777 121.223 0.016 0.000 2.367 536 L HA 0.110 4.451 4.340 0.002 0.000 0.275 536 L C 1.450 178.326 176.870 0.010 0.000 1.129 536 L CA 0.238 55.084 54.840 0.011 0.000 0.839 536 L CB 0.162 42.228 42.059 0.011 0.000 1.133 536 L HN 0.385 nan 8.230 nan 0.000 0.453 537 D N 2.430 122.834 120.400 0.007 0.000 2.358 537 D HA 0.050 4.691 4.640 0.002 0.000 0.224 537 D C 0.056 176.358 176.300 0.005 0.000 1.123 537 D CA 0.180 54.184 54.000 0.006 0.000 0.833 537 D CB 0.304 41.107 40.800 0.005 0.000 0.946 537 D HN 0.587 nan 8.370 nan 0.000 0.505 538 N N -0.547 118.156 118.700 0.004 0.000 2.404 538 N HA 0.139 4.880 4.740 0.002 0.000 0.297 538 N C -0.187 175.326 175.510 0.004 0.000 1.163 538 N CA -0.523 52.529 53.050 0.003 0.000 0.864 538 N CB 1.577 40.065 38.487 0.001 0.000 1.247 538 N HN -0.269 nan 8.380 nan 0.000 0.510 539 D N 0.172 120.574 120.400 0.003 0.000 2.422 539 D HA 0.009 4.650 4.640 0.002 0.000 0.218 539 D C 1.178 177.481 176.300 0.004 0.000 1.047 539 D CA 0.500 54.502 54.000 0.004 0.000 0.885 539 D CB 0.474 41.275 40.800 0.002 0.000 1.035 539 D HN 0.495 nan 8.370 nan 0.000 0.502 540 Q N 0.527 120.328 119.800 0.002 0.000 2.123 540 Q HA -0.090 4.251 4.340 0.002 0.000 0.199 540 Q C 1.913 177.916 176.000 0.004 0.000 0.966 540 Q CA 0.923 56.727 55.803 0.001 0.000 0.845 540 Q CB -0.011 28.726 28.738 -0.002 0.000 0.907 540 Q HN 0.355 nan 8.270 nan 0.000 0.439 541 Q N 0.322 120.124 119.800 0.003 0.000 2.084 541 Q HA -0.116 4.225 4.340 0.002 0.000 0.202 541 Q C 2.058 178.067 176.000 0.014 0.000 0.978 541 Q CA 1.362 57.167 55.803 0.005 0.000 0.844 541 Q CB -0.175 28.563 28.738 -0.000 0.000 0.898 541 Q HN 0.374 nan 8.270 nan 0.000 0.426 542 A N -0.015 122.814 122.820 0.016 0.000 2.119 542 A HA -0.083 4.238 4.320 0.002 0.000 0.217 542 A C 2.079 179.681 177.584 0.029 0.000 1.153 542 A CA 1.255 53.307 52.037 0.024 0.000 0.692 542 A CB -0.257 18.755 19.000 0.019 0.000 0.799 542 A HN 0.251 nan 8.150 nan 0.000 0.458 543 S N -0.729 114.984 115.700 0.021 0.000 2.377 543 S HA -0.094 4.378 4.470 0.002 0.000 0.223 543 S C 2.032 176.650 174.600 0.030 0.000 1.030 543 S CA 1.843 60.054 58.200 0.018 0.000 0.970 543 S CB -0.426 62.778 63.200 0.007 0.000 0.830 543 S HN 0.614 nan 8.310 nan 0.000 0.473 544 T N 3.280 117.857 114.554 0.038 0.000 2.746 544 T HA -0.004 4.347 4.350 0.002 0.000 0.267 544 T C 1.742 176.534 174.700 0.152 0.000 1.039 544 T CA 1.459 63.601 62.100 0.070 0.000 1.142 544 T CB -0.457 68.442 68.868 0.052 0.000 0.866 544 T HN 0.318 nan 8.240 nan 0.000 0.444 545 L N 1.092 122.386 121.223 0.119 0.000 1.994 545 L HA -0.023 4.318 4.340 0.002 0.000 0.208 545 L C 3.041 180.031 176.870 0.200 0.000 1.071 545 L CA 1.352 56.291 54.840 0.164 0.000 0.745 545 L CB -0.821 41.288 42.059 0.083 0.000 0.892 545 L HN 0.220 nan 8.230 nan 0.000 0.431 546 A N -0.160 122.726 122.820 0.110 0.000 2.225 546 A HA -0.145 4.177 4.320 0.002 0.000 0.215 546 A C 1.243 178.854 177.584 0.044 0.000 1.164 546 A CA 0.360 52.446 52.037 0.082 0.000 0.710 546 A CB -0.603 18.424 19.000 0.046 0.000 0.780 546 A HN 0.265 nan 8.150 nan 0.000 0.473 547 K N 1.191 121.602 120.400 0.018 0.000 2.430 547 K HA -0.039 4.282 4.320 0.002 0.000 0.280 547 K C 1.481 177.927 176.600 -0.257 0.000 1.063 547 K CA 0.178 56.388 56.287 -0.129 0.000 1.071 547 K CB 0.581 32.968 32.500 -0.188 0.000 0.899 547 K HN 0.320 nan 8.250 nan 0.000 0.473 548 K N 2.703 123.009 120.400 -0.155 0.000 2.218 548 K HA -0.141 4.181 4.320 0.002 0.000 0.205 548 K C -0.236 176.237 176.600 -0.212 0.000 1.046 548 K CA 1.485 57.698 56.287 -0.123 0.000 0.933 548 K CB 0.106 32.568 32.500 -0.064 0.000 0.728 548 K HN 0.460 nan 8.250 nan 0.000 0.454 549 E N 0.893 120.895 120.200 -0.329 0.000 2.248 549 E HA 0.296 4.647 4.350 0.002 0.000 0.267 549 E C -1.296 175.024 176.600 -0.467 0.000 0.877 549 E CA -0.684 55.542 56.400 -0.291 0.000 0.759 549 E CB 1.482 31.101 29.700 -0.135 0.000 1.182 549 E HN 0.267 nan 8.360 nan 0.000 0.418 550 H N 1.497 120.569 119.070 0.003 0.000 2.786 550 H HA 0.222 4.779 4.556 0.002 0.000 0.284 550 H C 0.169 175.483 175.328 -0.022 0.000 1.104 550 H CA -0.853 55.190 56.048 -0.009 0.000 1.339 550 H CB 0.511 30.272 29.762 -0.002 0.000 1.427 550 H HN 0.383 nan 8.280 nan 0.000 0.497 551 N N 2.760 121.493 118.700 0.055 0.000 2.366 551 N HA 0.160 4.901 4.740 0.002 0.000 0.277 551 N C -1.908 173.621 175.510 0.031 0.000 1.275 551 N CA -2.066 50.997 53.050 0.022 0.000 0.964 551 N CB 0.326 38.811 38.487 -0.004 0.000 1.167 551 N HN 0.074 nan 8.380 nan 0.000 0.568 552 P HA -0.102 nan 4.420 nan 0.000 0.215 552 P C 0.957 178.334 177.300 0.127 0.000 1.153 552 P CA 1.860 65.029 63.100 0.115 0.000 0.853 552 P CB -0.101 31.667 31.700 0.113 0.000 0.788 553 T N -0.336 114.236 114.554 0.031 0.000 2.720 553 T HA -0.167 4.184 4.350 0.002 0.000 0.268 553 T C 1.296 175.983 174.700 -0.022 0.000 1.037 553 T CA 1.732 63.817 62.100 -0.024 0.000 1.144 553 T CB -1.030 67.811 68.868 -0.045 0.000 0.864 553 T HN 0.205 nan 8.240 nan 0.000 0.444 554 D N 1.006 121.413 120.400 0.013 0.000 2.117 554 D HA -0.048 4.593 4.640 0.002 0.000 0.198 554 D C 2.134 178.439 176.300 0.008 0.000 0.982 554 D CA 0.739 54.764 54.000 0.042 0.000 0.828 554 D CB -0.204 40.677 40.800 0.135 0.000 0.967 554 D HN 0.282 nan 8.370 nan 0.000 0.464 555 I N 1.104 121.670 120.570 -0.008 0.000 2.286 555 I HA -0.187 3.984 4.170 0.002 0.000 0.248 555 I C 2.594 178.627 176.117 -0.139 0.000 1.115 555 I CA 0.696 61.940 61.300 -0.093 0.000 1.392 555 I CB -1.025 36.935 38.000 -0.067 0.000 1.065 555 I HN 0.036 nan 8.210 nan 0.000 0.418 556 L N 0.420 121.550 121.223 -0.153 0.000 2.046 556 L HA -0.213 4.128 4.340 0.002 0.000 0.208 556 L C 2.302 179.073 176.870 -0.165 0.000 1.077 556 L CA 1.132 55.809 54.840 -0.272 0.000 0.747 556 L CB -0.618 41.214 42.059 -0.378 0.000 0.896 556 L HN 0.257 nan 8.230 nan 0.000 0.432 557 N N -0.369 118.266 118.700 -0.109 0.000 2.120 557 N HA -0.083 4.658 4.740 0.002 0.000 0.188 557 N C 0.875 176.339 175.510 -0.076 0.000 1.024 557 N CA 0.601 53.607 53.050 -0.073 0.000 0.852 557 N CB -0.375 38.088 38.487 -0.040 0.000 1.003 557 N HN 0.006 nan 8.380 nan 0.000 0.424 561 I N 1.633 122.168 120.570 -0.060 0.000 2.113 561 I HA -0.043 4.129 4.170 0.002 0.000 0.238 561 I C 1.322 177.406 176.117 -0.056 0.000 1.070 561 I CA 1.298 62.568 61.300 -0.049 0.000 1.332 561 I CB -1.956 36.017 38.000 -0.046 0.000 1.044 561 I HN 0.105 nan 8.210 nan 0.000 0.402 565 R N 1.226 121.686 120.500 -0.067 0.000 2.115 565 R HA 0.095 4.436 4.340 0.002 0.000 0.226 565 R C 1.961 178.191 176.300 -0.117 0.000 1.100 565 R CA 0.834 56.889 56.100 -0.076 0.000 0.980 565 R CB 0.016 30.284 30.300 -0.055 0.000 0.875 565 R HN 0.084 nan 8.270 nan 0.000 0.445 566 L N 0.816 121.964 121.223 -0.126 0.000 2.056 566 L HA -0.115 4.226 4.340 0.002 0.000 0.207 566 L C 2.091 178.830 176.870 -0.218 0.000 1.078 566 L CA 1.545 56.282 54.840 -0.171 0.000 0.749 566 L CB -0.327 41.637 42.059 -0.157 0.000 0.901 566 L HN 0.025 nan 8.230 nan 0.000 0.433 567 V N -0.134 119.678 119.914 -0.169 0.000 2.379 567 V HA -0.177 3.944 4.120 0.002 0.000 0.245 567 V C 1.778 177.780 176.094 -0.153 0.000 1.044 567 V CA 0.857 63.061 62.300 -0.160 0.000 1.036 567 V CB -0.485 31.298 31.823 -0.067 0.000 0.664 567 V HN 0.395 nan 8.190 nan 0.000 0.453 571 K N 0.775 121.083 120.400 -0.154 0.000 2.103 571 K HA -0.156 4.165 4.320 0.002 0.000 0.207 571 K C 1.632 178.286 176.600 0.090 0.000 1.048 571 K CA 1.737 58.079 56.287 0.090 0.000 0.930 571 K CB -0.220 32.316 32.500 0.059 0.000 0.716 571 K HN 0.646 nan 8.250 nan 0.000 0.444 572 R N 1.038 121.542 120.500 0.007 0.000 2.423 572 R HA 0.133 4.474 4.340 0.002 0.000 0.248 572 R C -0.314 176.008 176.300 0.038 0.000 1.019 572 R CA -0.073 56.037 56.100 0.017 0.000 1.119 572 R CB -0.145 30.141 30.300 -0.024 0.000 1.176 572 R HN -0.043 nan 8.270 nan 0.000 0.526 573 L N 0.803 122.081 121.223 0.091 0.000 2.298 573 L HA 0.477 4.819 4.340 0.002 0.000 0.284 573 L C 1.156 178.161 176.870 0.224 0.000 1.013 573 L CA -0.169 54.763 54.840 0.153 0.000 0.824 573 L CB 1.673 43.835 42.059 0.170 0.000 1.221 573 L HN 0.228 nan 8.230 nan 0.000 0.418 574 G N 3.427 112.327 108.800 0.166 0.000 2.529 574 G HA2 -0.353 3.608 3.960 0.002 0.000 0.219 574 G HA3 -0.353 3.608 3.960 0.002 0.000 0.219 574 G C 1.335 176.331 174.900 0.160 0.000 1.177 574 G CA 0.985 46.168 45.100 0.139 0.000 0.773 574 G HN 0.898 nan 8.290 nan 0.000 0.573 575 A N -0.064 122.869 122.820 0.189 0.000 1.986 575 A HA -0.001 4.320 4.320 0.002 0.000 0.220 575 A C 2.200 179.943 177.584 0.266 0.000 1.171 575 A CA 1.776 53.896 52.037 0.138 0.000 0.640 575 A CB -0.509 18.545 19.000 0.089 0.000 0.811 575 A HN 0.440 nan 8.150 nan 0.000 0.451 576 F N 1.222 121.351 119.950 0.300 0.000 2.206 576 F HA -0.074 4.455 4.527 0.003 0.000 0.298 576 F C 1.616 177.530 175.800 0.190 0.000 1.090 576 F CA 1.670 59.875 58.000 0.343 0.000 1.323 576 F CB -0.473 38.678 39.000 0.252 0.000 1.028 576 F HN 0.327 nan 8.300 nan 0.000 0.492 577 N N 0.089 118.892 118.700 0.172 0.000 2.571 577 N HA -0.087 4.654 4.740 0.002 0.000 0.189 577 N C 0.945 176.455 175.510 0.001 0.000 1.154 577 N CA 0.381 53.454 53.050 0.040 0.000 0.907 577 N CB -0.144 38.394 38.487 0.086 0.000 0.977 577 N HN 0.460 nan 8.380 nan 0.000 0.449 578 E N 0.178 120.383 120.200 0.009 0.000 2.478 578 E HA 0.078 4.430 4.350 0.002 0.000 0.194 578 E C -0.173 176.409 176.600 -0.030 0.000 1.045 578 E CA 0.229 56.624 56.400 -0.008 0.000 0.868 578 E CB 0.417 30.114 29.700 -0.005 0.000 0.885 578 E HN 0.304 nan 8.360 nan 0.000 0.505 579 I N 0.659 121.184 120.570 -0.075 0.000 2.577 579 I HA 0.037 4.208 4.170 0.002 0.000 0.305 579 I C 0.650 176.705 176.117 -0.104 0.000 0.986 579 I CA -0.619 60.632 61.300 -0.083 0.000 1.189 579 I CB 1.587 39.521 38.000 -0.110 0.000 1.355 579 I HN -0.120 nan 8.210 nan 0.000 0.476 580 S N 3.009 118.672 115.700 -0.062 0.000 2.596 580 S HA 0.142 4.613 4.470 0.002 0.000 0.260 580 S C 0.950 175.513 174.600 -0.062 0.000 1.336 580 S CA -0.367 57.804 58.200 -0.048 0.000 0.993 580 S CB 0.722 63.909 63.200 -0.021 0.000 0.923 580 S HN 0.588 nan 8.310 nan 0.000 0.567 581 E N 1.313 121.491 120.200 -0.036 0.000 2.058 581 E HA -0.129 4.222 4.350 0.002 0.000 0.194 581 E C 2.435 179.046 176.600 0.019 0.000 0.997 581 E CA 1.704 58.094 56.400 -0.017 0.000 0.801 581 E CB -1.152 28.542 29.700 -0.011 0.000 0.746 581 E HN 0.832 nan 8.360 nan 0.000 0.450 582 A N 0.831 123.661 122.820 0.016 0.000 1.972 582 A HA -0.091 4.230 4.320 0.002 0.000 0.219 582 A C 2.439 180.079 177.584 0.094 0.000 1.169 582 A CA 1.917 53.984 52.037 0.050 0.000 0.635 582 A CB -0.912 18.101 19.000 0.022 0.000 0.810 582 A HN 0.337 nan 8.150 nan 0.000 0.446 583 G N -0.479 108.345 108.800 0.040 0.000 2.421 583 G HA2 -0.161 3.800 3.960 0.002 0.000 0.217 583 G HA3 -0.161 3.800 3.960 0.002 0.000 0.217 583 G C 1.648 176.561 174.900 0.021 0.000 1.143 583 G CA 0.925 46.044 45.100 0.032 0.000 0.784 583 G HN 0.572 nan 8.290 nan 0.000 0.541 584 K N -0.530 119.843 120.400 -0.046 0.000 2.057 584 K HA -0.025 4.297 4.320 0.002 0.000 0.207 584 K C 2.112 178.852 176.600 0.233 0.000 1.049 584 K CA 1.101 57.350 56.287 -0.064 0.000 0.931 584 K CB -0.294 32.095 32.500 -0.185 0.000 0.714 584 K HN 0.331 nan 8.250 nan 0.000 0.440 585 F N 1.488 121.482 119.950 0.073 0.000 2.113 585 F HA -0.209 4.319 4.527 0.002 0.000 0.297 585 F C 2.612 178.457 175.800 0.074 0.000 1.103 585 F CA 1.597 59.646 58.000 0.082 0.000 1.248 585 F CB -0.458 38.564 39.000 0.038 0.000 0.999 585 F HN -0.061 nan 8.300 nan 0.000 0.475 586 S N 0.338 116.115 115.700 0.128 0.000 2.382 586 S HA -0.161 4.310 4.470 0.002 0.000 0.228 586 S C 2.107 176.691 174.600 -0.027 0.000 1.027 586 S CA 1.539 59.751 58.200 0.020 0.000 0.991 586 S CB -0.581 62.674 63.200 0.093 0.000 0.823 586 S HN 0.475 nan 8.310 nan 0.000 0.469 587 L N 0.568 121.812 121.223 0.036 0.000 2.072 587 L HA -0.009 4.332 4.340 0.002 0.000 0.205 587 L C 2.518 179.377 176.870 -0.018 0.000 1.079 587 L CA 0.988 55.849 54.840 0.036 0.000 0.752 587 L CB -0.477 41.657 42.059 0.126 0.000 0.906 587 L HN 0.345 nan 8.230 nan 0.000 0.436 588 L N -0.294 120.924 121.223 -0.009 0.000 2.023 588 L HA -0.190 4.152 4.340 0.002 0.000 0.205 588 L C 2.658 179.486 176.870 -0.070 0.000 1.073 588 L CA 1.064 55.866 54.840 -0.064 0.000 0.745 588 L CB -0.444 41.597 42.059 -0.028 0.000 0.900 588 L HN 0.162 nan 8.230 nan 0.000 0.435 589 K N 0.585 120.866 120.400 -0.199 0.000 2.127 589 K HA -0.175 4.146 4.320 0.002 0.000 0.208 589 K C 1.800 178.399 176.600 -0.002 0.000 1.047 589 K CA 1.699 57.907 56.287 -0.132 0.000 0.927 589 K CB -0.537 31.602 32.500 -0.601 0.000 0.716 589 K HN 0.318 nan 8.250 nan 0.000 0.450 590 G N -1.141 107.616 108.800 -0.071 0.000 2.494 590 G HA2 0.110 4.071 3.960 0.002 0.000 0.216 590 G HA3 0.110 4.071 3.960 0.002 0.000 0.216 590 G C 0.621 175.495 174.900 -0.043 0.000 1.140 590 G CA 0.418 45.492 45.100 -0.043 0.000 0.801 590 G HN 0.488 nan 8.290 nan 0.000 0.536 597 T N 0.967 115.606 114.554 0.141 0.000 2.777 597 T HA -0.047 4.304 4.350 0.002 0.000 0.266 597 T C 1.776 176.733 174.700 0.428 0.000 1.040 597 T CA 1.681 63.968 62.100 0.313 0.000 1.141 597 T CB -0.049 68.967 68.868 0.248 0.000 0.868 597 T HN 0.152 nan 8.240 nan 0.000 0.444 598 I N 0.964 121.725 120.570 0.318 0.000 2.163 598 I HA -0.208 3.963 4.170 0.002 0.000 0.243 598 I C 2.763 179.032 176.117 0.253 0.000 1.085 598 I CA 1.273 62.775 61.300 0.336 0.000 1.347 598 I CB -0.256 37.869 38.000 0.209 0.000 1.044 598 I HN 0.090 nan 8.210 nan 0.000 0.408 599 R N 1.525 122.141 120.500 0.193 0.000 2.127 599 R HA -0.120 4.222 4.340 0.002 0.000 0.238 599 R C 2.068 178.514 176.300 0.242 0.000 1.134 599 R CA 1.709 57.908 56.100 0.165 0.000 0.975 599 R CB -1.006 29.352 30.300 0.096 0.000 0.865 599 R HN 0.369 nan 8.270 nan 0.000 0.447 600 G N -0.676 108.318 108.800 0.323 0.000 2.421 600 G HA2 -0.146 3.816 3.960 0.002 0.000 0.217 600 G HA3 -0.146 3.816 3.960 0.002 0.000 0.217 600 G C 1.379 176.783 174.900 0.840 0.000 1.143 600 G CA 0.697 46.117 45.100 0.534 0.000 0.784 600 G HN 0.232 nan 8.290 nan 0.000 0.541 601 V N 1.710 121.979 119.914 0.592 0.000 2.343 601 V HA -0.176 3.945 4.120 0.002 0.000 0.247 601 V C 3.327 179.656 176.094 0.392 0.000 1.051 601 V CA 2.448 64.999 62.300 0.417 0.000 1.036 601 V CB -0.681 31.140 31.823 -0.003 0.000 0.654 601 V HN 0.649 nan 8.190 nan 0.000 0.451 602 T N -1.361 113.358 114.554 0.276 0.000 3.023 602 T HA -0.058 4.293 4.350 0.002 0.000 0.266 602 T C 1.401 176.250 174.700 0.248 0.000 1.093 602 T CA 1.335 63.550 62.100 0.190 0.000 1.129 602 T CB 0.004 68.940 68.868 0.113 0.000 0.899 602 T HN 0.516 nan 8.240 nan 0.000 0.491 603 V N -2.392 117.734 119.914 0.354 0.000 3.376 603 V HA 0.525 4.646 4.120 0.002 0.000 0.313 603 V C 0.130 176.489 176.094 0.441 0.000 1.393 603 V CA -1.182 61.320 62.300 0.336 0.000 1.125 603 V CB -1.236 30.764 31.823 0.295 0.000 1.037 603 V HN 0.317 nan 8.190 nan 0.000 0.440 604 F N 2.570 122.728 119.950 0.346 0.000 2.394 604 F HA 0.538 5.067 4.527 0.004 0.000 0.340 604 F C 0.295 176.119 175.800 0.041 0.000 1.105 604 F CA -0.868 57.218 58.000 0.144 0.000 1.124 604 F CB 1.037 40.127 39.000 0.151 0.000 1.145 604 F HN 0.106 nan 8.300 nan 0.000 0.505 605 N N 4.675 122.865 118.700 -0.850 0.000 2.485 605 N HA 0.272 5.013 4.740 0.002 0.000 0.243 605 N C 0.469 175.333 175.510 -1.077 0.000 0.987 605 N CA 0.312 52.957 53.050 -0.674 0.000 0.940 605 N CB 1.702 39.907 38.487 -0.469 0.000 1.122 605 N HN 0.881 nan 8.380 nan 0.000 0.509 606 A N 3.897 126.370 122.820 -0.578 0.000 1.865 606 A HA -0.179 4.142 4.320 0.002 0.000 0.217 606 A C 1.466 178.833 177.584 -0.362 0.000 1.191 606 A CA 1.611 53.383 52.037 -0.443 0.000 0.623 606 A CB -0.189 18.773 19.000 -0.064 0.000 0.826 606 A HN 0.647 nan 8.150 nan 0.000 0.444 607 D N -0.533 119.718 120.400 -0.248 0.000 2.103 607 D HA -0.047 4.594 4.640 0.002 0.000 0.199 607 D C 1.932 178.111 176.300 -0.202 0.000 0.978 607 D CA 1.265 55.159 54.000 -0.176 0.000 0.829 607 D CB -0.297 40.435 40.800 -0.114 0.000 0.981 607 D HN 0.476 nan 8.370 nan 0.000 0.464 608 K N -0.028 120.223 120.400 -0.250 0.000 2.280 608 K HA 0.031 4.353 4.320 0.002 0.000 0.202 608 K C 1.128 177.567 176.600 -0.267 0.000 1.047 608 K CA 0.778 56.930 56.287 -0.226 0.000 0.942 608 K CB -0.075 32.290 32.500 -0.224 0.000 0.739 608 K HN 0.174 nan 8.250 nan 0.000 0.457 609 G N 1.647 110.181 108.800 -0.443 0.000 2.323 609 G HA2 -0.234 3.728 3.960 0.002 0.000 0.292 609 G HA3 -0.234 3.728 3.960 0.002 0.000 0.292 609 G C -0.070 174.599 174.900 -0.386 0.000 1.040 609 G CA 0.485 45.324 45.100 -0.436 0.000 0.942 609 G HN 0.291 nan 8.290 nan 0.000 0.506 610 V N -5.093 114.433 119.914 -0.645 0.000 3.188 610 V HA 0.854 4.975 4.120 0.002 0.000 0.305 610 V C -0.399 175.463 176.094 -0.387 0.000 1.232 610 V CA -2.201 59.902 62.300 -0.328 0.000 1.043 610 V CB 1.619 33.373 31.823 -0.116 0.000 1.068 610 V HN 0.386 nan 8.190 nan 0.000 0.439 611 W N 1.263 122.606 121.300 0.072 0.000 2.361 611 W HA 0.576 5.237 4.660 0.002 0.000 0.309 611 W C -0.374 176.167 176.519 0.037 0.000 1.122 611 W CA -0.252 57.164 57.345 0.119 0.000 1.208 611 W CB 1.622 31.176 29.460 0.158 0.000 1.246 611 W HN 0.711 nan 8.180 nan 0.000 0.490 612 Q N 1.962 121.892 119.800 0.216 0.000 2.400 612 Q HA 0.165 4.506 4.340 0.002 0.000 0.255 612 Q C 0.257 176.336 176.000 0.132 0.000 1.008 612 Q CA -0.277 55.601 55.803 0.125 0.000 0.841 612 Q CB 2.067 30.834 28.738 0.048 0.000 1.220 612 Q HN 0.201 nan 8.270 nan 0.000 0.474 613 T N 2.010 116.632 114.554 0.114 0.000 2.869 613 T HA 0.215 4.566 4.350 0.002 0.000 0.295 613 T C -1.781 172.961 174.700 0.071 0.000 0.987 613 T CA -1.798 60.357 62.100 0.092 0.000 1.109 613 T CB 0.712 69.621 68.868 0.069 0.000 0.932 613 T HN 0.277 nan 8.240 nan 0.000 0.518 614 P HA -0.000 nan 4.420 nan 0.000 0.226 614 P C 1.373 178.704 177.300 0.051 0.000 1.153 614 P CA 0.436 63.568 63.100 0.054 0.000 0.777 614 P CB -0.092 31.641 31.700 0.055 0.000 0.794 615 V N -3.854 116.091 119.914 0.051 0.000 3.306 615 V HA 0.099 4.221 4.120 0.002 0.000 0.264 615 V C 0.416 176.542 176.094 0.053 0.000 1.149 615 V CA 1.120 63.448 62.300 0.046 0.000 1.143 615 V CB -0.695 31.150 31.823 0.037 0.000 0.767 615 V HN -0.042 nan 8.190 nan 0.000 0.476 616 D N 0.677 121.116 120.400 0.064 0.000 2.323 616 D HA 0.376 5.017 4.640 0.002 0.000 0.242 616 D C 0.439 176.802 176.300 0.106 0.000 1.347 616 D CA 0.241 54.290 54.000 0.082 0.000 0.988 616 D CB 1.093 41.936 40.800 0.073 0.000 1.314 616 D HN 0.377 nan 8.370 nan 0.000 0.564 617 G N 1.571 110.457 108.800 0.144 0.000 2.614 617 G HA2 0.209 4.170 3.960 0.002 0.000 0.239 617 G HA3 0.209 4.170 3.960 0.002 0.000 0.239 617 G C 0.076 175.155 174.900 0.298 0.000 1.240 617 G CA 0.122 45.314 45.100 0.153 0.000 0.842 617 G HN 0.778 nan 8.290 nan 0.000 0.584 618 H N -1.961 117.128 119.070 0.032 0.000 2.958 618 H HA -0.157 4.399 4.556 -0.001 0.000 0.274 618 H C 0.508 175.863 175.328 0.045 0.000 1.184 618 H CA 1.037 57.104 56.048 0.032 0.000 1.143 618 H CB -1.778 27.999 29.762 0.024 0.000 1.297 618 H HN 0.537 nan 8.280 nan 0.000 0.356 619 S N 0.274 116.058 115.700 0.140 0.000 2.707 619 S HA 0.586 5.057 4.470 0.002 0.000 0.303 619 S C -0.556 174.120 174.600 0.126 0.000 1.132 619 S CA -0.675 57.607 58.200 0.136 0.000 1.046 619 S CB 1.128 64.403 63.200 0.126 0.000 1.004 619 S HN 0.372 nan 8.310 nan 0.000 0.483 620 Q N 3.003 122.896 119.800 0.156 0.000 2.423 620 Q HA 0.628 4.969 4.340 0.002 0.000 0.278 620 Q C -1.205 174.926 176.000 0.219 0.000 1.097 620 Q CA -0.731 55.165 55.803 0.155 0.000 0.809 620 Q CB 2.628 31.428 28.738 0.104 0.000 1.391 620 Q HN 0.637 nan 8.270 nan 0.000 0.428 621 I N 1.146 121.850 120.570 0.223 0.000 2.439 621 I HA 0.205 4.377 4.170 0.002 0.000 0.283 621 I C -0.305 176.030 176.117 0.363 0.000 1.023 621 I CA -0.592 60.853 61.300 0.242 0.000 1.100 621 I CB 2.019 40.106 38.000 0.144 0.000 1.238 621 I HN 0.494 nan 8.210 nan 0.000 0.445 622 S N 4.535 120.406 115.700 0.285 0.000 2.546 622 S HA -0.025 4.446 4.470 0.002 0.000 0.290 622 S C 0.936 175.696 174.600 0.266 0.000 1.290 622 S CA 0.036 58.365 58.200 0.214 0.000 1.069 622 S CB 0.214 63.515 63.200 0.167 0.000 0.846 622 S HN 0.507 nan 8.310 nan 0.000 0.495 623 F N 5.553 125.488 119.950 -0.025 0.000 2.333 623 F HA 0.034 4.562 4.527 0.001 0.000 0.300 623 F C 1.049 176.959 175.800 0.184 0.000 1.083 623 F CA 0.841 58.812 58.000 -0.049 0.000 1.395 623 F CB -0.115 38.854 39.000 -0.051 0.000 1.056 623 F HN 0.527 nan 8.300 nan 0.000 0.529 627 D N 1.203 121.618 120.400 0.025 0.000 2.350 627 D HA -0.042 4.599 4.640 0.002 0.000 0.216 627 D C 1.680 177.964 176.300 -0.026 0.000 0.968 627 D CA 0.869 54.865 54.000 -0.006 0.000 0.894 627 D CB 0.068 40.864 40.800 -0.007 0.000 0.909 627 D HN 0.196 nan 8.370 nan 0.000 0.520 628 K N 0.004 120.371 120.400 -0.055 0.000 2.367 628 K HA 0.186 4.507 4.320 0.002 0.000 0.194 628 K C 1.112 177.644 176.600 -0.114 0.000 1.027 628 K CA -0.060 56.183 56.287 -0.072 0.000 1.075 628 K CB 0.945 33.402 32.500 -0.072 0.000 0.845 628 K HN 0.198 nan 8.250 nan 0.000 0.529 629 L N 0.443 121.576 121.223 -0.149 0.000 2.569 629 L HA 0.347 4.689 4.340 0.002 0.000 0.247 629 L C 0.945 177.745 176.870 -0.118 0.000 1.135 629 L CA -1.097 53.601 54.840 -0.235 0.000 0.812 629 L CB 0.198 42.058 42.059 -0.331 0.000 1.431 629 L HN -0.030 nan 8.230 nan 0.000 0.499 630 R N 1.033 121.468 120.500 -0.108 0.000 2.526 630 R HA -0.089 4.253 4.340 0.002 0.000 0.319 630 R C -1.850 174.442 176.300 -0.015 0.000 0.888 630 R CA -0.651 55.431 56.100 -0.029 0.000 1.127 630 R CB 0.387 30.689 30.300 0.003 0.000 0.888 630 R HN 0.235 nan 8.270 nan 0.000 0.410 631 P HA -0.189 nan 4.420 nan 0.000 0.215 631 P C 0.207 177.505 177.300 -0.003 0.000 1.157 631 P CA 1.475 64.572 63.100 -0.005 0.000 0.868 631 P CB 0.081 31.781 31.700 0.000 0.000 0.788 632 D N -1.762 118.640 120.400 0.003 0.000 2.349 632 D HA -0.011 4.631 4.640 0.002 0.000 0.224 632 D C 1.561 177.864 176.300 0.004 0.000 1.029 632 D CA 0.396 54.398 54.000 0.003 0.000 0.879 632 D CB -0.443 40.362 40.800 0.008 0.000 0.906 632 D HN 0.255 nan 8.370 nan 0.000 0.528 633 I N -0.145 120.428 120.570 0.005 0.000 4.774 633 I HA -0.011 4.161 4.170 0.002 0.000 0.330 633 I C 2.016 178.133 176.117 -0.001 0.000 1.287 633 I CA -0.064 61.242 61.300 0.010 0.000 1.311 633 I CB 0.487 38.506 38.000 0.031 0.000 1.315 633 I HN -0.135 nan 8.210 nan 0.000 0.459 634 K N 0.578 120.976 120.400 -0.003 0.000 2.113 634 K HA -0.222 4.099 4.320 0.002 0.000 0.208 634 K C 1.093 177.618 176.600 -0.126 0.000 1.047 634 K CA 1.992 58.273 56.287 -0.009 0.000 0.928 634 K CB -0.303 32.203 32.500 0.011 0.000 0.716 634 K HN 0.210 nan 8.250 nan 0.000 0.446 635 D N 0.849 121.193 120.400 -0.093 0.000 2.097 635 D HA -0.098 4.544 4.640 0.002 0.000 0.197 635 D C 1.933 178.167 176.300 -0.110 0.000 0.984 635 D CA 1.746 55.681 54.000 -0.107 0.000 0.826 635 D CB -0.462 40.304 40.800 -0.056 0.000 0.973 635 D HN 0.299 nan 8.370 nan 0.000 0.460 636 T N 1.462 115.975 114.554 -0.069 0.000 2.720 636 T HA -0.145 4.206 4.350 0.002 0.000 0.268 636 T C 1.854 176.521 174.700 -0.056 0.000 1.037 636 T CA 1.017 63.091 62.100 -0.043 0.000 1.144 636 T CB -0.032 68.830 68.868 -0.011 0.000 0.864 636 T HN 0.084 nan 8.240 nan 0.000 0.444 637 Q N 0.809 120.549 119.800 -0.100 0.000 2.187 637 Q HA 0.077 4.418 4.340 0.002 0.000 0.199 637 Q C 2.265 178.056 176.000 -0.347 0.000 0.957 637 Q CA 0.989 56.734 55.803 -0.096 0.000 0.857 637 Q CB -0.154 28.608 28.738 0.040 0.000 0.929 637 Q HN 0.543 nan 8.270 nan 0.000 0.453 638 K N 0.745 120.747 120.400 -0.663 0.000 2.025 638 K HA -0.123 4.199 4.320 0.002 0.000 0.207 638 K C 2.131 178.719 176.600 -0.019 0.000 1.049 638 K CA 1.033 56.934 56.287 -0.644 0.000 0.933 638 K CB -0.054 32.095 32.500 -0.585 0.000 0.714 638 K HN 0.024 nan 8.250 nan 0.000 0.438 639 K N 0.677 121.059 120.400 -0.031 0.000 2.057 639 K HA -0.118 4.204 4.320 0.002 0.000 0.206 639 K C 2.201 178.863 176.600 0.103 0.000 1.050 639 K CA 1.551 57.865 56.287 0.044 0.000 0.935 639 K CB -0.252 32.247 32.500 -0.002 0.000 0.715 639 K HN 0.240 nan 8.250 nan 0.000 0.439 640 G N 0.380 109.242 108.800 0.103 0.000 2.448 640 G HA2 -0.257 3.704 3.960 0.002 0.000 0.219 640 G HA3 -0.257 3.704 3.960 0.002 0.000 0.219 640 G C 1.272 176.334 174.900 0.270 0.000 1.127 640 G CA 0.465 45.671 45.100 0.177 0.000 0.766 640 G HN 0.394 nan 8.290 nan 0.000 0.552 641 F N 1.004 121.049 119.950 0.158 0.000 2.149 641 F HA 0.180 4.708 4.527 0.002 0.000 0.294 641 F C 2.379 178.280 175.800 0.169 0.000 1.095 641 F CA 0.836 58.973 58.000 0.229 0.000 1.276 641 F CB -0.118 39.057 39.000 0.291 0.000 1.023 641 F HN 0.010 nan 8.300 nan 0.000 0.480 642 L N -0.371 120.921 121.223 0.116 0.000 2.191 642 L HA -0.221 4.120 4.340 0.002 0.000 0.212 642 L C 2.441 179.362 176.870 0.086 0.000 1.103 642 L CA 1.433 56.252 54.840 -0.036 0.000 0.769 642 L CB -1.058 40.996 42.059 -0.009 0.000 0.908 642 L HN 0.262 nan 8.230 nan 0.000 0.438 643 H N 0.110 119.198 119.070 0.032 0.000 2.299 643 H HA -0.244 4.314 4.556 0.002 0.000 0.302 643 H C 1.947 177.308 175.328 0.055 0.000 1.078 643 H CA 1.823 57.900 56.048 0.048 0.000 1.323 643 H CB -0.284 29.515 29.762 0.061 0.000 1.381 643 H HN 0.242 nan 8.280 nan 0.000 0.498 644 F N 0.197 120.055 119.950 -0.153 0.000 2.134 644 F HA -0.153 4.375 4.527 0.002 0.000 0.299 644 F C 2.171 177.813 175.800 -0.264 0.000 1.097 644 F CA 1.431 59.278 58.000 -0.255 0.000 1.264 644 F CB -1.226 37.663 39.000 -0.186 0.000 1.001 644 F HN 0.242 nan 8.300 nan 0.000 0.479 645 F N 1.552 121.118 119.950 -0.640 0.000 2.095 645 F HA -0.230 4.298 4.527 0.002 0.000 0.298 645 F C 2.058 177.598 175.800 -0.433 0.000 1.104 645 F CA 2.451 60.049 58.000 -0.670 0.000 1.232 645 F CB -0.946 37.693 39.000 -0.601 0.000 0.987 645 F HN 0.032 nan 8.300 nan 0.000 0.475 646 N N 0.059 118.705 118.700 -0.090 0.000 2.459 646 N HA -0.051 4.690 4.740 0.002 0.000 0.181 646 N C 1.595 176.966 175.510 -0.232 0.000 1.046 646 N CA 0.591 53.591 53.050 -0.083 0.000 0.904 646 N CB -0.074 38.457 38.487 0.074 0.000 0.964 646 N HN 0.340 nan 8.380 nan 0.000 0.444 647 L N 0.325 121.330 121.223 -0.363 0.000 2.418 647 L HA 0.097 4.438 4.340 0.002 0.000 0.218 647 L C 0.200 176.729 176.870 -0.570 0.000 1.125 647 L CA 0.312 54.909 54.840 -0.405 0.000 0.835 647 L CB 0.115 41.961 42.059 -0.356 0.000 0.953 647 L HN 0.146 nan 8.230 nan 0.000 0.454 648 L N 0.996 121.835 121.223 -0.639 0.000 2.314 648 L HA 0.241 4.583 4.340 0.002 0.000 0.275 648 L C 0.010 176.564 176.870 -0.526 0.000 1.068 648 L CA -0.760 53.707 54.840 -0.623 0.000 0.894 648 L CB 0.033 41.696 42.059 -0.659 0.000 1.275 648 L HN 0.149 nan 8.230 nan 0.000 0.432 649 H N 0.747 119.643 119.070 -0.290 0.000 3.077 649 H HA -0.140 4.417 4.556 0.002 0.000 0.361 649 H C 1.394 176.565 175.328 -0.261 0.000 1.195 649 H CA 0.656 56.556 56.048 -0.246 0.000 1.389 649 H CB 0.573 30.231 29.762 -0.174 0.000 1.323 649 H HN 0.572 nan 8.280 nan 0.000 0.606 650 S N 0.655 116.312 115.700 -0.071 0.000 2.351 650 S HA -0.196 4.275 4.470 0.002 0.000 0.220 650 S C 1.518 176.061 174.600 -0.095 0.000 1.035 650 S CA 1.622 59.757 58.200 -0.109 0.000 1.031 650 S CB -0.224 62.927 63.200 -0.082 0.000 0.928 650 S HN 0.754 nan 8.310 nan 0.000 0.433 651 D N 1.269 121.612 120.400 -0.096 0.000 2.190 651 D HA -0.109 4.532 4.640 0.002 0.000 0.200 651 D C 1.935 178.181 176.300 -0.090 0.000 0.992 651 D CA 1.389 55.314 54.000 -0.124 0.000 0.854 651 D CB -0.954 39.719 40.800 -0.212 0.000 0.936 651 D HN 0.440 nan 8.370 nan 0.000 0.462 652 V N -0.523 119.349 119.914 -0.071 0.000 2.599 652 V HA 0.049 4.170 4.120 0.002 0.000 0.245 652 V C 2.309 178.357 176.094 -0.077 0.000 1.046 652 V CA 0.969 63.235 62.300 -0.057 0.000 1.065 652 V CB -0.319 31.474 31.823 -0.051 0.000 0.703 652 V HN 0.089 nan 8.190 nan 0.000 0.464 653 R N -0.190 120.234 120.500 -0.126 0.000 2.148 653 R HA -0.061 4.280 4.340 0.002 0.000 0.227 653 R C 2.080 178.338 176.300 -0.070 0.000 1.103 653 R CA 1.150 57.166 56.100 -0.140 0.000 0.983 653 R CB -0.013 30.145 30.300 -0.237 0.000 0.874 653 R HN 0.392 nan 8.270 nan 0.000 0.451 654 K N 0.066 120.432 120.400 -0.057 0.000 2.365 654 K HA -0.038 4.283 4.320 0.002 0.000 0.197 654 K C 0.200 176.794 176.600 -0.010 0.000 1.042 654 K CA 0.278 56.549 56.287 -0.026 0.000 0.987 654 K CB -0.262 32.220 32.500 -0.029 0.000 0.779 654 K HN 0.091 nan 8.250 nan 0.000 0.484 655 N N 2.108 120.804 118.700 -0.006 0.000 2.402 655 N HA -0.009 4.732 4.740 0.002 0.000 0.252 655 N C 0.018 175.540 175.510 0.020 0.000 1.118 655 N CA -0.031 53.040 53.050 0.034 0.000 0.945 655 N CB 0.838 39.374 38.487 0.081 0.000 1.147 655 N HN -0.077 nan 8.380 nan 0.000 0.495 656 D N 2.384 122.787 120.400 0.005 0.000 2.126 656 D HA -0.224 4.418 4.640 0.002 0.000 0.190 656 D C 1.549 177.785 176.300 -0.107 0.000 1.001 656 D CA 1.414 55.388 54.000 -0.043 0.000 0.841 656 D CB 0.038 40.826 40.800 -0.020 0.000 0.949 656 D HN 0.512 nan 8.370 nan 0.000 0.446 657 L N 0.277 121.455 121.223 -0.074 0.000 2.017 657 L HA -0.164 4.177 4.340 0.002 0.000 0.208 657 L C 2.482 179.223 176.870 -0.216 0.000 1.073 657 L CA 1.153 55.867 54.840 -0.211 0.000 0.745 657 L CB -0.466 41.388 42.059 -0.341 0.000 0.894 657 L HN 0.030 nan 8.230 nan 0.000 0.432 658 A N 0.849 123.671 122.820 0.003 0.000 1.892 658 A HA -0.263 4.058 4.320 0.002 0.000 0.218 658 A C 2.128 179.690 177.584 -0.038 0.000 1.188 658 A CA 2.377 54.468 52.037 0.089 0.000 0.631 658 A CB -0.817 18.299 19.000 0.193 0.000 0.822 658 A HN 0.555 nan 8.150 nan 0.000 0.447 659 I N -2.586 117.932 120.570 -0.087 0.000 2.617 659 I HA -0.031 4.140 4.170 0.002 0.000 0.256 659 I C 1.236 177.215 176.117 -0.231 0.000 1.167 659 I CA 1.836 63.067 61.300 -0.115 0.000 1.469 659 I CB -0.461 37.487 38.000 -0.087 0.000 1.098 659 I HN 0.016 nan 8.210 nan 0.000 0.436 660 D N 1.722 121.880 120.400 -0.403 0.000 2.144 660 D HA -0.108 4.533 4.640 0.002 0.000 0.199 660 D C 2.310 178.309 176.300 -0.503 0.000 0.984 660 D CA 1.366 54.871 54.000 -0.825 0.000 0.834 660 D CB -0.084 40.061 40.800 -1.093 0.000 0.955 660 D HN 0.357 nan 8.370 nan 0.000 0.465 661 I N 1.249 121.650 120.570 -0.282 0.000 2.202 661 I HA -0.188 3.983 4.170 0.002 0.000 0.242 661 I C 2.688 178.744 176.117 -0.101 0.000 1.091 661 I CA 0.698 61.904 61.300 -0.157 0.000 1.368 661 I CB -1.131 36.843 38.000 -0.042 0.000 1.058 661 I HN 0.078 nan 8.210 nan 0.000 0.410 662 I N -0.280 120.254 120.570 -0.060 0.000 2.286 662 I HA -0.175 3.996 4.170 0.002 0.000 0.248 662 I C 2.343 178.457 176.117 -0.005 0.000 1.115 662 I CA 1.467 62.761 61.300 -0.009 0.000 1.392 662 I CB -0.800 37.206 38.000 0.011 0.000 1.065 662 I HN -0.115 nan 8.210 nan 0.000 0.418 663 V N 1.784 121.676 119.914 -0.037 0.000 2.469 663 V HA -0.164 3.958 4.120 0.002 0.000 0.251 663 V C 1.781 177.887 176.094 0.020 0.000 1.064 663 V CA 1.303 63.614 62.300 0.018 0.000 1.066 663 V CB -0.840 31.030 31.823 0.078 0.000 0.667 663 V HN 0.349 nan 8.190 nan 0.000 0.461 667 L N 1.262 122.446 121.223 -0.064 0.000 2.017 667 L HA 0.280 4.621 4.340 0.002 0.000 0.208 667 L C 1.219 177.914 176.870 -0.291 0.000 1.073 667 L CA 2.318 57.007 54.840 -0.252 0.000 0.745 667 L CB -0.566 41.202 42.059 -0.485 0.000 0.894 667 L HN 0.412 nan 8.230 nan 0.000 0.432 668 F N 0.852 120.898 119.950 0.160 0.000 2.626 668 F HA 0.209 4.737 4.527 0.002 0.000 0.353 668 F C 0.213 176.088 175.800 0.126 0.000 1.230 668 F CA -0.645 57.470 58.000 0.193 0.000 1.298 668 F CB -0.403 38.769 39.000 0.287 0.000 1.670 668 F HN 0.009 nan 8.300 nan 0.000 0.633 669 D N 0.841 121.320 120.400 0.131 0.000 2.373 669 D HA 0.053 4.694 4.640 0.002 0.000 0.227 669 D C 1.143 177.461 176.300 0.030 0.000 1.091 669 D CA -0.111 53.901 54.000 0.020 0.000 0.840 669 D CB 1.405 42.200 40.800 -0.008 0.000 1.060 669 D HN 0.334 nan 8.370 nan 0.000 0.502 670 S N 3.522 119.222 115.700 0.001 0.000 2.547 670 S HA -0.085 4.386 4.470 0.002 0.000 0.235 670 S C 1.122 175.728 174.600 0.010 0.000 0.980 670 S CA 0.524 58.738 58.200 0.024 0.000 0.941 670 S CB 0.077 63.282 63.200 0.009 0.000 0.763 670 S HN 0.243 nan 8.310 nan 0.000 0.532 671 K N 1.008 121.403 120.400 -0.008 0.000 2.397 671 K HA 0.327 4.648 4.320 0.002 0.000 0.202 671 K C 0.002 176.600 176.600 -0.003 0.000 1.022 671 K CA -0.163 56.120 56.287 -0.007 0.000 1.141 671 K CB 0.106 32.595 32.500 -0.019 0.000 0.857 671 K HN 0.256 nan 8.250 nan 0.000 0.514 672 R N 1.381 121.883 120.500 0.004 0.000 2.643 672 R HA 0.061 4.402 4.340 0.002 0.000 0.270 672 R C 0.116 176.420 176.300 0.008 0.000 1.061 672 R CA -0.253 55.848 56.100 0.001 0.000 1.107 672 R CB 0.112 30.412 30.300 0.001 0.000 0.999 672 R HN 0.078 nan 8.270 nan 0.000 0.460 673 E N 0.005 120.207 120.200 0.003 0.000 2.417 673 E HA 0.187 4.538 4.350 0.002 0.000 0.261 673 E C 0.949 177.565 176.600 0.027 0.000 1.000 673 E CA 1.633 58.039 56.400 0.011 0.000 0.919 673 E CB 0.173 29.876 29.700 0.004 0.000 0.955 673 E HN 0.721 nan 8.360 nan 0.000 0.455 674 G N 3.599 112.421 108.800 0.035 0.000 2.259 674 G HA2 -0.250 3.711 3.960 0.002 0.000 0.217 674 G HA3 -0.250 3.711 3.960 0.002 0.000 0.217 674 G C 0.241 175.172 174.900 0.051 0.000 1.001 674 G CA -0.099 45.034 45.100 0.055 0.000 0.627 674 G HN 0.495 nan 8.290 nan 0.000 0.501 675 L N 2.961 124.210 121.223 0.043 0.000 2.451 675 L HA 0.252 4.594 4.340 0.002 0.000 0.272 675 L C 2.089 178.978 176.870 0.031 0.000 1.258 675 L CA 0.172 55.037 54.840 0.041 0.000 1.132 675 L CB 0.456 42.542 42.059 0.044 0.000 1.361 675 L HN 0.329 nan 8.230 nan 0.000 0.438 676 V N -1.344 118.587 119.914 0.028 0.000 2.992 676 V HA 0.037 4.159 4.120 0.002 0.000 0.250 676 V C 1.387 177.491 176.094 0.017 0.000 1.090 676 V CA 0.073 62.385 62.300 0.020 0.000 1.101 676 V CB 0.366 32.200 31.823 0.017 0.000 0.743 676 V HN 0.586 nan 8.190 nan 0.000 0.468 677 S N 0.984 116.695 115.700 0.018 0.000 2.515 677 S HA 0.013 4.484 4.470 0.002 0.000 0.285 677 S C 1.137 175.746 174.600 0.016 0.000 1.265 677 S CA 0.184 58.393 58.200 0.014 0.000 1.079 677 S CB 0.641 63.849 63.200 0.012 0.000 0.877 677 S HN 0.614 nan 8.310 nan 0.000 0.493 678 Q N 3.254 123.062 119.800 0.013 0.000 2.135 678 Q HA -0.231 4.110 4.340 0.002 0.000 0.204 678 Q C 2.045 178.053 176.000 0.014 0.000 0.981 678 Q CA 1.962 57.773 55.803 0.013 0.000 0.856 678 Q CB -0.125 28.618 28.738 0.010 0.000 0.902 678 Q HN 0.969 nan 8.270 nan 0.000 0.425 679 Q N 0.058 119.864 119.800 0.011 0.000 2.020 679 Q HA -0.208 4.134 4.340 0.002 0.000 0.202 679 Q C 1.395 177.404 176.000 0.014 0.000 0.982 679 Q CA 1.910 57.718 55.803 0.009 0.000 0.838 679 Q CB 0.050 28.790 28.738 0.004 0.000 0.899 679 Q HN 0.399 nan 8.270 nan 0.000 0.423 680 D N 0.299 120.710 120.400 0.018 0.000 2.104 680 D HA -0.194 4.447 4.640 0.002 0.000 0.194 680 D C 1.704 178.032 176.300 0.047 0.000 0.994 680 D CA 1.422 55.440 54.000 0.031 0.000 0.830 680 D CB -0.211 40.608 40.800 0.032 0.000 0.959 680 D HN 0.295 nan 8.370 nan 0.000 0.452 681 K N 0.657 121.081 120.400 0.039 0.000 2.026 681 K HA -0.196 4.126 4.320 0.002 0.000 0.208 681 K C 1.982 178.607 176.600 0.041 0.000 1.048 681 K CA 1.272 57.585 56.287 0.043 0.000 0.929 681 K CB 0.065 32.583 32.500 0.030 0.000 0.713 681 K HN -0.154 nan 8.250 nan 0.000 0.439 682 E N 0.014 120.231 120.200 0.029 0.000 2.049 682 E HA -0.193 4.159 4.350 0.002 0.000 0.198 682 E C 2.005 178.618 176.600 0.022 0.000 1.007 682 E CA 2.309 58.723 56.400 0.024 0.000 0.809 682 E CB -0.409 29.300 29.700 0.014 0.000 0.749 682 E HN 0.618 nan 8.360 nan 0.000 0.450 683 T N -1.860 112.704 114.554 0.017 0.000 2.777 683 T HA -0.118 4.233 4.350 0.002 0.000 0.266 683 T C 2.016 176.721 174.700 0.008 0.000 1.040 683 T CA 1.384 63.484 62.100 -0.000 0.000 1.141 683 T CB -0.668 68.197 68.868 -0.006 0.000 0.868 683 T HN 0.006 nan 8.240 nan 0.000 0.444 684 V N 1.645 121.600 119.914 0.069 0.000 2.407 684 V HA -0.146 3.975 4.120 0.002 0.000 0.248 684 V C 2.795 178.973 176.094 0.141 0.000 1.055 684 V CA 2.179 64.569 62.300 0.150 0.000 1.049 684 V CB -0.782 31.176 31.823 0.225 0.000 0.662 684 V HN 0.567 nan 8.190 nan 0.000 0.455 685 E N -0.161 120.096 120.200 0.096 0.000 2.077 685 E HA -0.250 4.102 4.350 0.002 0.000 0.193 685 E C 2.325 178.991 176.600 0.109 0.000 0.989 685 E CA 1.422 57.882 56.400 0.101 0.000 0.800 685 E CB -0.133 29.604 29.700 0.062 0.000 0.746 685 E HN 0.541 nan 8.360 nan 0.000 0.452 686 K N 0.797 121.225 120.400 0.047 0.000 2.057 686 K HA -0.132 4.189 4.320 0.002 0.000 0.206 686 K C 2.094 178.672 176.600 -0.036 0.000 1.050 686 K CA 0.850 57.142 56.287 0.007 0.000 0.935 686 K CB -0.049 32.436 32.500 -0.025 0.000 0.715 686 K HN 0.089 nan 8.250 nan 0.000 0.439 687 L N 0.187 121.358 121.223 -0.087 0.000 2.042 687 L HA -0.214 4.128 4.340 0.002 0.000 0.210 687 L C 2.649 179.517 176.870 -0.004 0.000 1.076 687 L CA 1.736 56.441 54.840 -0.224 0.000 0.749 687 L CB -0.596 41.193 42.059 -0.451 0.000 0.893 687 L HN 0.408 nan 8.230 nan 0.000 0.432 688 H N -0.102 119.024 119.070 0.094 0.000 2.326 688 H HA -0.143 4.414 4.556 0.002 0.000 0.301 688 H C 2.502 177.930 175.328 0.167 0.000 1.081 688 H CA 1.639 57.824 56.048 0.227 0.000 1.334 688 H CB 0.121 30.007 29.762 0.207 0.000 1.385 688 H HN 0.030 nan 8.280 nan 0.000 0.504 689 R N 0.178 120.776 120.500 0.163 0.000 2.080 689 R HA -0.160 4.181 4.340 0.002 0.000 0.236 689 R C 2.016 178.322 176.300 0.012 0.000 1.137 689 R CA 2.124 58.276 56.100 0.086 0.000 0.943 689 R CB -0.292 30.061 30.300 0.088 0.000 0.846 689 R HN 0.584 nan 8.270 nan 0.000 0.431 690 N N -0.997 117.667 118.700 -0.059 0.000 2.120 690 N HA -0.204 4.537 4.740 0.002 0.000 0.188 690 N C 1.742 177.190 175.510 -0.104 0.000 1.024 690 N CA 1.406 54.381 53.050 -0.125 0.000 0.852 690 N CB -0.212 38.128 38.487 -0.246 0.000 1.003 690 N HN 0.302 nan 8.380 nan 0.000 0.424 691 Y N 1.271 121.560 120.300 -0.017 0.000 2.145 691 Y HA -0.216 4.335 4.550 0.002 0.000 0.286 691 Y C 2.659 178.564 175.900 0.008 0.000 1.145 691 Y CA 1.037 59.136 58.100 -0.001 0.000 1.148 691 Y CB -0.079 38.393 38.460 0.020 0.000 0.981 691 Y HN 0.144 nan 8.280 nan 0.000 0.507 692 E N -0.079 120.192 120.200 0.118 0.000 2.058 692 E HA -0.211 4.140 4.350 0.002 0.000 0.194 692 E C 2.258 178.997 176.600 0.231 0.000 0.997 692 E CA 1.584 58.075 56.400 0.152 0.000 0.801 692 E CB -0.096 29.631 29.700 0.045 0.000 0.746 692 E HN 0.295 nan 8.360 nan 0.000 0.450 693 S N 0.558 116.346 115.700 0.147 0.000 2.359 693 S HA -0.189 4.282 4.470 0.002 0.000 0.224 693 S C 1.836 176.499 174.600 0.106 0.000 1.035 693 S CA 1.113 59.381 58.200 0.114 0.000 1.018 693 S CB -0.419 62.813 63.200 0.053 0.000 0.876 693 S HN 0.270 nan 8.310 nan 0.000 0.448 694 L N 1.748 123.033 121.223 0.103 0.000 1.990 694 L HA -0.121 4.220 4.340 0.002 0.000 0.213 694 L C 2.164 179.143 176.870 0.181 0.000 1.072 694 L CA 1.654 56.565 54.840 0.117 0.000 0.755 694 L CB -0.826 41.301 42.059 0.114 0.000 0.889 694 L HN 0.327 nan 8.230 nan 0.000 0.432 695 L N -1.126 120.225 121.223 0.212 0.000 2.043 695 L HA -0.279 4.062 4.340 0.002 0.000 0.212 695 L C 2.571 179.602 176.870 0.267 0.000 1.075 695 L CA 2.037 57.046 54.840 0.282 0.000 0.752 695 L CB -0.968 41.271 42.059 0.299 0.000 0.891 695 L HN 0.478 nan 8.230 nan 0.000 0.432 696 H N 0.376 119.398 119.070 -0.080 0.000 2.290 696 H HA -0.129 4.428 4.556 0.002 0.000 0.298 696 H C 2.418 177.714 175.328 -0.052 0.000 1.087 696 H CA 2.302 58.094 56.048 -0.427 0.000 1.291 696 H CB 0.001 29.317 29.762 -0.743 0.000 1.369 696 H HN 0.341 nan 8.280 nan 0.000 0.492 697 R N -1.217 119.329 120.500 0.076 0.000 2.090 697 R HA -0.138 4.203 4.340 0.002 0.000 0.228 697 R C 2.265 178.668 176.300 0.171 0.000 1.110 697 R CA 1.116 57.246 56.100 0.051 0.000 0.973 697 R CB -0.470 29.836 30.300 0.009 0.000 0.869 697 R HN 0.334 nan 8.270 nan 0.000 0.440 698 Y N 1.548 121.901 120.300 0.088 0.000 2.128 698 Y HA -0.232 4.319 4.550 0.002 0.000 0.284 698 Y C 1.912 177.876 175.900 0.107 0.000 1.154 698 Y CA 1.304 59.459 58.100 0.091 0.000 1.149 698 Y CB -0.289 38.220 38.460 0.081 0.000 0.976 698 Y HN -0.099 nan 8.280 nan 0.000 0.505 699 L N -0.667 120.587 121.223 0.052 0.000 2.042 699 L HA -0.274 4.067 4.340 0.002 0.000 0.210 699 L C 2.217 179.046 176.870 -0.069 0.000 1.076 699 L CA 1.822 56.639 54.840 -0.039 0.000 0.749 699 L CB -1.659 40.455 42.059 0.091 0.000 0.893 699 L HN 0.299 nan 8.230 nan 0.000 0.432 700 Y N -0.413 119.860 120.300 -0.044 0.000 2.242 700 Y HA -0.215 4.336 4.550 0.002 0.000 0.291 700 Y C 2.856 178.715 175.900 -0.069 0.000 1.137 700 Y CA 1.551 59.616 58.100 -0.058 0.000 1.181 700 Y CB -0.482 37.926 38.460 -0.087 0.000 0.989 700 Y HN 0.354 nan 8.280 nan 0.000 0.527 701 S N 0.081 115.827 115.700 0.077 0.000 2.447 701 S HA -0.144 4.328 4.470 0.002 0.000 0.233 701 S C 1.712 176.284 174.600 -0.045 0.000 1.006 701 S CA 1.308 59.527 58.200 0.032 0.000 0.957 701 S CB -1.005 62.220 63.200 0.043 0.000 0.773 701 S HN 0.631 nan 8.310 nan 0.000 0.507 702 I N -2.745 117.737 120.570 -0.147 0.000 3.854 702 I HA 0.476 4.647 4.170 0.002 0.000 0.312 702 I C 0.432 176.559 176.117 0.017 0.000 1.273 702 I CA -0.107 61.118 61.300 -0.125 0.000 1.298 702 I CB 0.090 37.914 38.000 -0.292 0.000 1.071 702 I HN 0.231 nan 8.210 nan 0.000 0.428 703 H N 1.779 120.762 119.070 -0.145 0.000 3.022 703 H HA 0.219 4.776 4.556 0.002 0.000 0.307 703 H C 0.618 175.845 175.328 -0.168 0.000 1.490 703 H CA -0.666 55.305 56.048 -0.129 0.000 1.584 703 H CB 0.706 30.393 29.762 -0.126 0.000 2.045 703 H HN 0.196 nan 8.280 nan 0.000 0.672 704 K N 1.440 121.708 120.400 -0.219 0.000 2.097 704 K HA -0.212 4.110 4.320 0.002 0.000 0.206 704 K C 1.730 178.179 176.600 -0.251 0.000 1.049 704 K CA 1.706 57.862 56.287 -0.218 0.000 0.933 704 K CB 0.212 32.649 32.500 -0.105 0.000 0.717 704 K HN 0.598 nan 8.250 nan 0.000 0.442 705 E N 1.862 121.892 120.200 -0.284 0.000 2.095 705 E HA -0.257 4.095 4.350 0.002 0.000 0.212 705 E C -0.091 176.443 176.600 -0.110 0.000 1.044 705 E CA 2.209 58.487 56.400 -0.204 0.000 0.857 705 E CB 0.047 29.578 29.700 -0.283 0.000 0.764 705 E HN 0.656 nan 8.360 nan 0.000 0.462 706 E N -1.276 118.892 120.200 -0.053 0.000 4.129 706 E HA 0.424 4.776 4.350 0.002 0.000 0.222 706 E C 0.077 176.615 176.600 -0.104 0.000 1.179 706 E CA 0.407 56.769 56.400 -0.063 0.000 1.334 706 E CB 0.908 30.598 29.700 -0.017 0.000 1.202 706 E HN 0.305 nan 8.360 nan 0.000 0.428 707 A N 0.471 123.112 122.820 -0.298 0.000 1.929 707 A HA -0.169 4.152 4.320 0.002 0.000 0.216 707 A C 2.068 179.535 177.584 -0.196 0.000 1.176 707 A CA 1.547 53.353 52.037 -0.384 0.000 0.628 707 A CB -0.189 18.220 19.000 -0.986 0.000 0.816 707 A HN 0.310 nan 8.150 nan 0.000 0.444 708 E N 0.484 120.576 120.200 -0.181 0.000 2.047 708 E HA -0.233 4.118 4.350 0.002 0.000 0.191 708 E C 2.209 178.897 176.600 0.146 0.000 0.987 708 E CA 1.870 58.347 56.400 0.128 0.000 0.799 708 E CB -0.328 29.489 29.700 0.195 0.000 0.752 708 E HN 0.806 nan 8.360 nan 0.000 0.449 709 Q N -0.497 119.345 119.800 0.071 0.000 2.172 709 Q HA -0.055 4.286 4.340 0.002 0.000 0.200 709 Q C 2.188 178.238 176.000 0.084 0.000 0.964 709 Q CA 1.300 57.146 55.803 0.071 0.000 0.855 709 Q CB -0.261 28.502 28.738 0.042 0.000 0.918 709 Q HN 0.041 nan 8.270 nan 0.000 0.444 710 R N -0.189 120.364 120.500 0.088 0.000 2.073 710 R HA -0.088 4.254 4.340 0.002 0.000 0.234 710 R C 1.803 178.166 176.300 0.105 0.000 1.134 710 R CA 1.571 57.739 56.100 0.112 0.000 0.952 710 R CB -0.436 29.918 30.300 0.091 0.000 0.850 710 R HN 0.405 nan 8.270 nan 0.000 0.433 711 F N 0.352 120.286 119.950 -0.026 0.000 2.234 711 F HA 0.012 4.540 4.527 0.002 0.000 0.299 711 F C 1.804 177.556 175.800 -0.080 0.000 1.087 711 F CA 1.239 59.200 58.000 -0.065 0.000 1.340 711 F CB -0.245 38.679 39.000 -0.126 0.000 1.031 711 F HN 0.068 nan 8.300 nan 0.000 0.500 712 A N -0.817 121.975 122.820 -0.046 0.000 2.167 712 A HA -0.006 4.315 4.320 0.002 0.000 0.214 712 A C 2.179 179.674 177.584 -0.148 0.000 1.151 712 A CA 1.172 53.127 52.037 -0.137 0.000 0.735 712 A CB -0.990 18.024 19.000 0.022 0.000 0.802 712 A HN 0.445 nan 8.150 nan 0.000 0.467 713 S N 0.153 115.783 115.700 -0.116 0.000 2.486 713 S HA -0.027 4.444 4.470 0.002 0.000 0.220 713 S C 1.743 176.244 174.600 -0.166 0.000 1.011 713 S CA 0.634 58.768 58.200 -0.110 0.000 0.921 713 S CB -0.716 62.445 63.200 -0.065 0.000 0.785 713 S HN 0.756 nan 8.310 nan 0.000 0.517 714 I N 1.209 121.654 120.570 -0.208 0.000 2.394 714 I HA 0.157 4.328 4.170 0.002 0.000 0.251 714 I C -1.301 174.730 176.117 -0.143 0.000 1.136 714 I CA 0.800 61.991 61.300 -0.182 0.000 1.425 714 I CB -1.873 36.027 38.000 -0.166 0.000 1.079 714 I HN 0.096 nan 8.210 nan 0.000 0.425 715 P HA -0.162 nan 4.420 nan 0.000 0.221 715 P C 1.604 178.861 177.300 -0.071 0.000 1.150 715 P CA 1.470 64.500 63.100 -0.117 0.000 0.800 715 P CB -0.136 31.475 31.700 -0.148 0.000 0.787 716 K N 0.210 120.562 120.400 -0.079 0.000 2.097 716 K HA -0.079 4.243 4.320 0.002 0.000 0.205 716 K C 1.934 178.510 176.600 -0.041 0.000 1.050 716 K CA 1.360 57.616 56.287 -0.052 0.000 0.938 716 K CB -0.534 31.932 32.500 -0.057 0.000 0.718 716 K HN -0.039 nan 8.250 nan 0.000 0.442 717 A N 0.894 123.687 122.820 -0.046 0.000 1.969 717 A HA -0.087 4.234 4.320 0.002 0.000 0.218 717 A C 1.894 179.549 177.584 0.118 0.000 1.169 717 A CA 0.946 53.007 52.037 0.040 0.000 0.635 717 A CB -0.317 18.680 19.000 -0.005 0.000 0.810 717 A HN 0.270 nan 8.150 nan 0.000 0.445 718 L N -0.623 120.621 121.223 0.035 0.000 2.217 718 L HA -0.057 4.285 4.340 0.002 0.000 0.211 718 L C 2.410 179.238 176.870 -0.069 0.000 1.107 718 L CA 1.053 55.884 54.840 -0.015 0.000 0.783 718 L CB -0.478 41.581 42.059 0.000 0.000 0.919 718 L HN 0.208 nan 8.230 nan 0.000 0.442 719 V N -0.722 119.168 119.914 -0.041 0.000 2.379 719 V HA -0.195 3.926 4.120 0.002 0.000 0.245 719 V C 2.642 178.709 176.094 -0.044 0.000 1.044 719 V CA 1.380 63.658 62.300 -0.036 0.000 1.036 719 V CB -1.000 30.815 31.823 -0.013 0.000 0.664 719 V HN 0.456 nan 8.190 nan 0.000 0.453 720 A N 0.082 122.882 122.820 -0.032 0.000 1.933 720 A HA -0.197 4.124 4.320 0.002 0.000 0.218 720 A C 2.160 179.637 177.584 -0.178 0.000 1.175 720 A CA 2.063 54.088 52.037 -0.019 0.000 0.628 720 A CB -0.558 18.460 19.000 0.030 0.000 0.814 720 A HN 0.463 nan 8.150 nan 0.000 0.444 721 L N -0.465 120.493 121.223 -0.442 0.000 2.046 721 L HA -0.126 4.216 4.340 0.002 0.000 0.208 721 L C 2.381 179.043 176.870 -0.346 0.000 1.077 721 L CA 2.078 56.441 54.840 -0.795 0.000 0.747 721 L CB -0.594 40.850 42.059 -1.024 0.000 0.896 721 L HN 0.306 nan 8.230 nan 0.000 0.432 722 R N 0.408 120.781 120.500 -0.212 0.000 2.083 722 R HA -0.224 4.117 4.340 0.002 0.000 0.237 722 R C 2.390 178.646 176.300 -0.073 0.000 1.137 722 R CA 2.130 58.160 56.100 -0.116 0.000 0.951 722 R CB -0.492 29.762 30.300 -0.077 0.000 0.851 722 R HN 0.558 nan 8.270 nan 0.000 0.434 723 K N 0.024 120.391 120.400 -0.055 0.000 2.002 723 K HA -0.088 4.233 4.320 0.002 0.000 0.209 723 K C 2.027 178.629 176.600 0.003 0.000 1.048 723 K CA 1.618 57.896 56.287 -0.014 0.000 0.930 723 K CB -0.116 32.389 32.500 0.008 0.000 0.714 723 K HN 0.002 nan 8.250 nan 0.000 0.438 724 V N 1.646 121.559 119.914 -0.001 0.000 2.287 724 V HA -0.287 3.834 4.120 0.002 0.000 0.248 724 V C 2.566 178.703 176.094 0.072 0.000 1.053 724 V CA 2.142 64.475 62.300 0.055 0.000 1.027 724 V CB -0.881 30.989 31.823 0.078 0.000 0.646 724 V HN 0.563 nan 8.190 nan 0.000 0.447 725 A N -0.894 121.934 122.820 0.013 0.000 1.933 725 A HA -0.227 4.094 4.320 0.002 0.000 0.218 725 A C 2.326 179.924 177.584 0.023 0.000 1.175 725 A CA 1.723 53.777 52.037 0.029 0.000 0.628 725 A CB -0.470 18.513 19.000 -0.028 0.000 0.814 725 A HN 0.530 nan 8.150 nan 0.000 0.444 726 E N 1.210 121.412 120.200 0.004 0.000 2.058 726 E HA -0.198 4.154 4.350 0.002 0.000 0.194 726 E C 0.923 177.539 176.600 0.028 0.000 0.997 726 E CA 1.498 57.899 56.400 0.002 0.000 0.801 726 E CB -0.386 29.312 29.700 -0.004 0.000 0.746 726 E HN 0.923 nan 8.360 nan 0.000 0.450 727 N N -0.661 118.069 118.700 0.050 0.000 2.466 727 N HA 0.212 4.953 4.740 0.002 0.000 0.251 727 N C 0.701 176.280 175.510 0.115 0.000 1.164 727 N CA 0.249 53.340 53.050 0.068 0.000 0.888 727 N CB 0.789 39.309 38.487 0.057 0.000 1.177 727 N HN -0.018 nan 8.380 nan 0.000 0.498 728 A N 0.321 123.227 122.820 0.144 0.000 2.229 728 A HA 0.098 4.419 4.320 0.002 0.000 0.211 728 A C 2.149 179.945 177.584 0.354 0.000 1.193 728 A CA 0.043 52.237 52.037 0.261 0.000 0.879 728 A CB -0.198 18.991 19.000 0.315 0.000 0.911 728 A HN 0.254 nan 8.150 nan 0.000 0.492 729 V N -1.122 118.884 119.914 0.153 0.000 2.469 729 V HA -0.185 3.936 4.120 0.002 0.000 0.251 729 V C 2.099 178.360 176.094 0.278 0.000 1.064 729 V CA 2.494 64.842 62.300 0.081 0.000 1.066 729 V CB -2.012 29.798 31.823 -0.022 0.000 0.667 729 V HN 0.648 nan 8.190 nan 0.000 0.461 730 T N -3.198 111.496 114.554 0.233 0.000 3.122 730 T HA 0.289 4.640 4.350 0.002 0.000 0.250 730 T C 1.565 176.402 174.700 0.228 0.000 1.067 730 T CA 0.240 62.471 62.100 0.218 0.000 0.966 730 T CB -0.192 68.753 68.868 0.129 0.000 1.002 730 T HN 0.399 nan 8.240 nan 0.000 0.542 731 L N -0.410 120.972 121.223 0.266 0.000 2.263 731 L HA 0.035 4.376 4.340 0.002 0.000 0.216 731 L C 1.291 178.052 176.870 -0.182 0.000 1.111 731 L CA 1.354 56.214 54.840 0.032 0.000 0.773 731 L CB -0.382 41.643 42.059 -0.058 0.000 0.906 731 L HN 0.349 nan 8.230 nan 0.000 0.439 732 F N -1.089 118.911 119.950 0.083 0.000 2.693 732 F HA 0.164 4.692 4.527 0.002 0.000 0.303 732 F C 0.774 176.623 175.800 0.082 0.000 1.097 732 F CA -0.318 57.707 58.000 0.042 0.000 1.330 732 F CB 0.126 39.139 39.000 0.022 0.000 1.067 732 F HN -0.146 nan 8.300 nan 0.000 0.565 733 L N 0.429 121.770 121.223 0.197 0.000 2.319 733 L HA 0.382 4.723 4.340 0.002 0.000 0.280 733 L C 1.254 178.184 176.870 0.100 0.000 1.099 733 L CA 0.025 54.956 54.840 0.152 0.000 0.828 733 L CB 0.455 42.586 42.059 0.121 0.000 1.150 733 L HN 0.406 nan 8.230 nan 0.000 0.442 734 G N 2.760 111.629 108.800 0.114 0.000 2.136 734 G HA2 -0.282 3.679 3.960 0.002 0.000 0.242 734 G HA3 -0.282 3.679 3.960 0.002 0.000 0.242 734 G C 0.608 175.547 174.900 0.065 0.000 0.989 734 G CA 0.254 45.404 45.100 0.083 0.000 0.682 734 G HN 0.826 nan 8.290 nan 0.000 0.522 735 A N -0.482 122.387 122.820 0.082 0.000 2.348 735 A HA 0.720 5.041 4.320 0.002 0.000 0.224 735 A C 1.847 179.456 177.584 0.041 0.000 1.227 735 A CA 1.488 53.542 52.037 0.029 0.000 0.885 735 A CB 0.009 18.997 19.000 -0.020 0.000 0.933 735 A HN 2.574 nan 8.150 nan 0.000 0.506 736 G N -0.070 108.781 108.800 0.084 0.000 2.661 736 G HA2 -0.069 3.892 3.960 0.002 0.000 0.685 736 G HA3 -0.069 3.892 3.960 0.002 0.000 0.685 736 G C -0.499 174.232 174.900 -0.282 0.000 1.298 736 G CA -0.340 44.764 45.100 0.006 0.000 0.855 736 G HN 0.815 nan 8.290 nan 0.000 0.560 737 N N -0.033 118.358 118.700 -0.514 0.000 2.440 737 N HA 0.401 5.142 4.740 0.002 0.000 0.265 737 N C 1.329 176.459 175.510 -0.634 0.000 1.239 737 N CA 1.115 53.480 53.050 -1.142 0.000 0.909 737 N CB 0.601 38.777 38.487 -0.519 0.000 1.066 737 N HN 1.059 nan 8.380 nan 0.000 0.474 738 T N -1.377 112.790 114.554 -0.645 0.000 3.200 738 T HA 0.036 4.387 4.350 0.002 0.000 0.284 738 T C 1.439 176.049 174.700 -0.151 0.000 1.009 738 T CA 0.138 62.089 62.100 -0.249 0.000 0.907 738 T CB -0.587 68.205 68.868 -0.126 0.000 1.120 738 T HN 0.516 nan 8.240 nan 0.000 0.534 739 T N 1.321 115.790 114.554 -0.142 0.000 2.849 739 T HA -0.191 4.161 4.350 0.002 0.000 0.270 739 T C 1.702 176.385 174.700 -0.028 0.000 1.066 739 T CA 1.523 63.610 62.100 -0.021 0.000 1.130 739 T CB -0.361 68.525 68.868 0.031 0.000 0.864 739 T HN 0.554 nan 8.240 nan 0.000 0.481 740 E N 1.971 122.141 120.200 -0.050 0.000 2.489 740 E HA 0.334 4.686 4.350 0.002 0.000 0.193 740 E C 0.889 177.464 176.600 -0.043 0.000 1.057 740 E CA 0.261 56.639 56.400 -0.037 0.000 0.866 740 E CB -0.635 29.043 29.700 -0.037 0.000 0.916 740 E HN 0.700 nan 8.360 nan 0.000 0.500 741 A N 1.576 124.359 122.820 -0.061 0.000 2.406 741 A HA 0.503 4.824 4.320 0.002 0.000 0.243 741 A C 0.601 178.151 177.584 -0.057 0.000 1.082 741 A CA 0.145 52.139 52.037 -0.072 0.000 0.786 741 A CB 0.178 19.108 19.000 -0.118 0.000 1.029 741 A HN 0.355 nan 8.150 nan 0.000 0.495 742 A N 1.206 123.992 122.820 -0.056 0.000 2.586 742 A HA 0.324 4.645 4.320 0.002 0.000 0.231 742 A C 1.339 178.907 177.584 -0.027 0.000 1.055 742 A CA 0.610 52.625 52.037 -0.036 0.000 0.756 742 A CB -0.165 18.813 19.000 -0.037 0.000 0.988 742 A HN 1.028 nan 8.150 nan 0.000 0.509 743 S N 1.309 117.006 115.700 -0.005 0.000 2.425 743 S HA -0.038 4.433 4.470 0.002 0.000 0.225 743 S C 1.863 176.484 174.600 0.035 0.000 1.024 743 S CA 0.637 58.842 58.200 0.009 0.000 0.951 743 S CB -0.372 62.835 63.200 0.012 0.000 0.796 743 S HN 0.627 nan 8.310 nan 0.000 0.498 744 L N 2.015 123.269 121.223 0.052 0.000 1.970 744 L HA -0.096 4.245 4.340 0.002 0.000 0.212 744 L C -1.073 175.917 176.870 0.199 0.000 1.071 744 L CA 1.849 56.758 54.840 0.115 0.000 0.751 744 L CB -1.430 40.690 42.059 0.102 0.000 0.889 744 L HN 0.215 nan 8.230 nan 0.000 0.432 745 P HA -0.168 nan 4.420 nan 0.000 0.219 745 P C 0.969 178.423 177.300 0.256 0.000 1.146 745 P CA 1.344 64.571 63.100 0.212 0.000 0.808 745 P CB -0.078 31.630 31.700 0.014 0.000 0.779 746 K N -0.214 120.247 120.400 0.101 0.000 2.504 746 K HA -0.068 4.253 4.320 0.002 0.000 0.195 746 K C 1.496 178.127 176.600 0.052 0.000 1.036 746 K CA 0.728 57.053 56.287 0.063 0.000 0.984 746 K CB -0.148 32.356 32.500 0.007 0.000 0.788 746 K HN 0.361 nan 8.250 nan 0.000 0.488 747 E N -0.476 119.743 120.200 0.032 0.000 2.371 747 E HA -0.039 4.312 4.350 0.002 0.000 0.194 747 E C 0.842 177.215 176.600 -0.379 0.000 1.012 747 E CA 0.611 56.907 56.400 -0.175 0.000 0.860 747 E CB 0.161 29.695 29.700 -0.276 0.000 0.811 747 E HN 0.253 nan 8.360 nan 0.000 0.502 748 F N -1.064 118.831 119.950 -0.091 0.000 2.653 748 F HA 0.198 4.726 4.527 0.003 0.000 0.288 748 F C 0.474 176.029 175.800 -0.408 0.000 1.121 748 F CA -0.078 57.757 58.000 -0.274 0.000 1.384 748 F CB 0.528 39.302 39.000 -0.376 0.000 1.115 748 F HN -0.175 nan 8.300 nan 0.000 0.599 749 F N 0.995 121.017 119.950 0.120 0.000 2.388 749 F HA 0.615 5.143 4.527 0.003 0.000 0.358 749 F C 0.545 176.380 175.800 0.057 0.000 1.122 749 F CA -1.688 56.364 58.000 0.086 0.000 1.056 749 F CB 0.488 39.476 39.000 -0.020 0.000 1.155 749 F HN -0.172 nan 8.300 nan 0.000 0.461 750 A N 2.741 125.698 122.820 0.229 0.000 2.483 750 A HA 0.591 4.912 4.320 0.002 0.000 0.238 750 A C 0.147 177.856 177.584 0.209 0.000 1.070 750 A CA 0.259 52.395 52.037 0.165 0.000 0.770 750 A CB 0.134 19.211 19.000 0.129 0.000 1.008 750 A HN 0.734 nan 8.150 nan 0.000 0.497 751 T N 1.029 115.677 114.554 0.157 0.000 2.894 751 T HA 0.334 4.686 4.350 0.002 0.000 0.309 751 T C 0.214 174.997 174.700 0.138 0.000 1.208 751 T CA -0.541 61.675 62.100 0.193 0.000 1.016 751 T CB 1.410 70.390 68.868 0.185 0.000 1.192 751 T HN 0.658 nan 8.240 nan 0.000 0.491 752 N N -0.104 118.679 118.700 0.139 0.000 2.235 752 N HA 0.241 4.982 4.740 0.002 0.000 0.209 752 N C -0.712 174.625 175.510 -0.287 0.000 1.122 752 N CA 0.043 53.040 53.050 -0.089 0.000 0.845 752 N CB 0.375 38.745 38.487 -0.194 0.000 1.004 752 N HN 0.417 nan 8.380 nan 0.000 0.499 753 Y N 0.000 120.318 120.300 0.030 0.000 2.660 753 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 753 Y CA 0.000 58.112 58.100 0.019 0.000 1.940 753 Y CB 0.000 38.472 38.460 0.020 0.000 1.050 753 Y HN 0.000 nan 8.280 nan 0.000 0.758