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 2pnl_1_B DATA FIRST_RESID 514 DATA SEQUENCE GKFSRALKNR LESANYEEVE LPPPSKGVIV PVVHTVKSAP GEAFGSLAII DATA SEQUENCE IPGEYPELLD ANQQVLSHFA NDTGSVWGIG EDIPFEGDNX CYTALPLKEI DATA SEQUENCE KRNGNIVVEK IFAGPIXGPS AQLGLSLLVN DIEDGVPRXV FTGEIADDEE DATA SEQUENCE TIIPICGVDI AAIAAHEQGL PLIGNQPGVD EEVRNTSLAA HLIQTGTLPV DATA SEQUENCE QRA 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 514 G HA2 0.000 nan 3.960 nan 0.000 0.244 514 G HA3 0.000 3.980 3.960 0.033 0.000 0.244 514 G C 0.000 174.935 174.900 0.059 0.000 0.946 514 G CA 0.000 45.121 45.100 0.035 0.000 0.502 515 K N 0.967 121.405 120.400 0.063 0.000 2.143 515 K HA 0.633 4.973 4.320 0.033 0.000 0.272 515 K C -0.343 176.333 176.600 0.127 0.000 1.001 515 K CA -0.864 55.478 56.287 0.092 0.000 0.915 515 K CB 1.255 33.794 32.500 0.066 0.000 1.047 515 K HN 0.407 nan 8.250 nan 0.000 0.458 516 F N 2.923 122.906 119.950 0.054 0.000 2.608 516 F HA 0.012 4.559 4.527 0.033 0.000 0.380 516 F C -0.156 175.692 175.800 0.079 0.000 1.083 516 F CA 0.835 58.882 58.000 0.078 0.000 1.266 516 F CB 0.700 39.738 39.000 0.064 0.000 1.076 516 F HN 0.453 nan 8.300 nan 0.000 0.574 517 S N 6.421 121.612 115.700 -0.848 0.000 2.733 517 S HA 0.294 4.784 4.470 0.033 0.000 0.307 517 S C 0.693 174.756 174.600 -0.895 0.000 1.127 517 S CA -0.889 56.919 58.200 -0.654 0.000 1.097 517 S CB 0.997 64.052 63.200 -0.242 0.000 1.003 517 S HN 0.926 nan 8.310 nan 0.000 0.477 518 R N 3.837 123.879 120.500 -0.763 0.000 2.120 518 R HA 0.032 4.392 4.340 0.033 0.000 0.234 518 R C 2.056 178.185 176.300 -0.286 0.000 1.123 518 R CA 2.030 57.896 56.100 -0.390 0.000 0.975 518 R CB -0.399 29.868 30.300 -0.055 0.000 0.866 518 R HN 0.716 nan 8.270 nan 0.000 0.446 519 A N 0.303 122.983 122.820 -0.234 0.000 1.872 519 A HA -0.094 4.246 4.320 0.033 0.000 0.214 519 A C 1.949 179.411 177.584 -0.203 0.000 1.187 519 A CA 1.038 52.972 52.037 -0.171 0.000 0.614 519 A CB -0.614 18.321 19.000 -0.109 0.000 0.826 519 A HN 0.340 nan 8.150 nan 0.000 0.442 520 L N 0.259 121.355 121.223 -0.212 0.000 2.042 520 L HA -0.183 4.177 4.340 0.033 0.000 0.210 520 L C 2.316 178.885 176.870 -0.502 0.000 1.076 520 L CA 2.625 57.355 54.840 -0.184 0.000 0.749 520 L CB -0.595 41.458 42.059 -0.011 0.000 0.893 520 L HN 0.499 nan 8.230 nan 0.000 0.432 521 K N -0.706 119.160 120.400 -0.889 0.000 2.001 521 K HA -0.239 4.101 4.320 0.033 0.000 0.214 521 K C 1.917 178.053 176.600 -0.772 0.000 1.050 521 K CA 2.020 57.393 56.287 -1.523 0.000 0.934 521 K CB -0.170 31.788 32.500 -0.902 0.000 0.718 521 K HN 0.400 nan 8.250 nan 0.000 0.443 522 N N 0.641 119.092 118.700 -0.416 0.000 2.188 522 N HA -0.114 4.646 4.740 0.033 0.000 0.184 522 N C 1.842 177.244 175.510 -0.179 0.000 1.018 522 N CA 1.003 53.914 53.050 -0.232 0.000 0.858 522 N CB -0.219 38.179 38.487 -0.149 0.000 0.989 522 N HN 0.249 nan 8.380 nan 0.000 0.426 523 R N 0.548 120.941 120.500 -0.178 0.000 2.073 523 R HA 0.020 4.380 4.340 0.033 0.000 0.234 523 R C 2.207 178.463 176.300 -0.074 0.000 1.134 523 R CA 0.902 56.940 56.100 -0.105 0.000 0.952 523 R CB -0.329 29.923 30.300 -0.081 0.000 0.850 523 R HN 0.225 nan 8.270 nan 0.000 0.433 524 L N 0.254 121.421 121.223 -0.092 0.000 2.095 524 L HA -0.088 4.272 4.340 0.033 0.000 0.204 524 L C 2.028 178.914 176.870 0.026 0.000 1.080 524 L CA 1.171 56.030 54.840 0.031 0.000 0.759 524 L CB -0.401 41.769 42.059 0.185 0.000 0.914 524 L HN 0.227 nan 8.230 nan 0.000 0.439 525 E N 0.270 120.428 120.200 -0.071 0.000 2.268 525 E HA -0.145 4.225 4.350 0.033 0.000 0.195 525 E C 2.194 178.790 176.600 -0.007 0.000 0.995 525 E CA 1.186 57.569 56.400 -0.028 0.000 0.836 525 E CB -0.012 29.640 29.700 -0.080 0.000 0.763 525 E HN 0.508 nan 8.360 nan 0.000 0.491 526 S N 0.813 116.495 115.700 -0.030 0.000 2.440 526 S HA -0.113 4.377 4.470 0.033 0.000 0.238 526 S C 1.993 176.595 174.600 0.002 0.000 1.010 526 S CA 0.917 59.105 58.200 -0.019 0.000 0.972 526 S CB -0.038 63.141 63.200 -0.036 0.000 0.774 526 S HN 0.265 nan 8.310 nan 0.000 0.501 527 A N 1.323 124.157 122.820 0.023 0.000 2.238 527 A HA 0.274 4.614 4.320 0.033 0.000 0.210 527 A C 0.696 178.376 177.584 0.159 0.000 1.179 527 A CA -0.493 51.563 52.037 0.033 0.000 0.827 527 A CB -0.479 18.518 19.000 -0.006 0.000 0.856 527 A HN 0.638 nan 8.150 nan 0.000 0.488 528 N N -0.041 118.760 118.700 0.168 0.000 2.441 528 N HA 0.378 5.138 4.740 0.033 0.000 0.251 528 N C -0.693 174.979 175.510 0.270 0.000 1.242 528 N CA 0.830 54.013 53.050 0.222 0.000 0.898 528 N CB 0.239 38.789 38.487 0.104 0.000 1.100 528 N HN 0.600 nan 8.380 nan 0.000 0.443 529 Y N -2.703 117.614 120.300 0.028 0.000 2.689 529 Y HA 0.287 4.856 4.550 0.031 0.000 0.333 529 Y C -0.936 174.977 175.900 0.021 0.000 1.208 529 Y CA -1.265 56.847 58.100 0.019 0.000 1.055 529 Y CB 0.884 39.353 38.460 0.015 0.000 1.304 529 Y HN 0.551 nan 8.280 nan 0.000 0.455 530 E N 0.689 120.895 120.200 0.011 0.000 2.240 530 E HA -0.262 4.107 4.350 0.033 0.000 0.194 530 E C -0.658 175.878 176.600 -0.106 0.000 1.385 530 E CA 1.151 57.506 56.400 -0.076 0.000 0.686 530 E CB -0.480 29.123 29.700 -0.163 0.000 1.125 530 E HN 0.653 nan 8.360 nan 0.000 0.359 531 E N 0.721 120.893 120.200 -0.046 0.000 2.415 531 E HA 0.213 4.583 4.350 0.033 0.000 0.263 531 E C -0.640 175.941 176.600 -0.031 0.000 0.995 531 E CA -0.103 56.275 56.400 -0.038 0.000 0.915 531 E CB 0.796 30.489 29.700 -0.012 0.000 0.951 531 E HN 0.071 nan 8.360 nan 0.000 0.449 532 V N 4.178 124.071 119.914 -0.036 0.000 2.841 532 V HA 0.243 4.383 4.120 0.033 0.000 0.310 532 V C -0.636 175.445 176.094 -0.021 0.000 1.090 532 V CA -0.809 61.476 62.300 -0.024 0.000 0.930 532 V CB 1.898 33.706 31.823 -0.025 0.000 1.014 532 V HN 0.806 nan 8.190 nan 0.000 0.425 533 E N 3.617 123.811 120.200 -0.010 0.000 2.151 533 E HA 0.663 5.033 4.350 0.033 0.000 0.275 533 E C -1.534 175.065 176.600 -0.002 0.000 0.936 533 E CA -0.450 55.945 56.400 -0.007 0.000 0.777 533 E CB 1.300 30.999 29.700 -0.001 0.000 1.108 533 E HN 0.559 nan 8.360 nan 0.000 0.401 534 L N 5.862 127.079 121.223 -0.010 0.000 2.330 534 L HA 0.572 4.932 4.340 0.033 0.000 0.271 534 L C -2.058 174.818 176.870 0.009 0.000 1.013 534 L CA -2.392 52.448 54.840 -0.000 0.000 0.816 534 L CB 1.780 43.816 42.059 -0.038 0.000 1.287 534 L HN 0.533 nan 8.230 nan 0.000 0.435 535 P HA 0.169 nan 4.420 nan 0.000 0.274 535 P C -2.681 174.634 177.300 0.025 0.000 1.260 535 P CA -1.503 61.613 63.100 0.027 0.000 0.793 535 P CB -0.642 31.082 31.700 0.039 0.000 1.048 536 P HA 0.174 nan 4.420 nan 0.000 0.267 536 P C -2.171 175.153 177.300 0.039 0.000 1.205 536 P CA -0.686 62.430 63.100 0.027 0.000 0.765 536 P CB -1.323 30.393 31.700 0.026 0.000 0.828 537 P HA -0.019 nan 4.420 nan 0.000 0.268 537 P C 1.017 178.358 177.300 0.069 0.000 1.204 537 P CA 0.182 63.320 63.100 0.062 0.000 0.768 537 P CB 0.382 32.117 31.700 0.059 0.000 0.842 538 S N 2.771 118.521 115.700 0.082 0.000 2.382 538 S HA -0.137 4.353 4.470 0.033 0.000 0.228 538 S C 0.647 175.295 174.600 0.080 0.000 1.027 538 S CA 0.946 59.190 58.200 0.074 0.000 0.991 538 S CB -0.556 62.688 63.200 0.074 0.000 0.823 538 S HN 0.680 nan 8.310 nan 0.000 0.469 539 K N -1.610 118.853 120.400 0.105 0.000 2.533 539 K HA 0.775 5.115 4.320 0.033 0.000 0.284 539 K C -0.284 176.388 176.600 0.120 0.000 1.025 539 K CA -0.823 55.527 56.287 0.105 0.000 0.900 539 K CB 1.158 33.726 32.500 0.113 0.000 1.519 539 K HN 0.268 nan 8.250 nan 0.000 0.432 540 G N -0.411 108.448 108.800 0.098 0.000 2.340 540 G HA2 0.478 4.458 3.960 0.033 0.000 0.299 540 G HA3 0.478 4.458 3.960 0.033 0.000 0.299 540 G C -2.042 172.901 174.900 0.072 0.000 1.291 540 G CA -0.172 44.981 45.100 0.088 0.000 0.841 540 G HN 0.717 nan 8.290 nan 0.000 0.500 541 V N -0.698 119.256 119.914 0.067 0.000 3.178 541 V HA 0.783 4.923 4.120 0.033 0.000 0.302 541 V C -1.410 174.749 176.094 0.108 0.000 1.262 541 V CA -0.856 61.514 62.300 0.115 0.000 1.030 541 V CB 2.144 34.023 31.823 0.093 0.000 1.074 541 V HN 0.797 nan 8.190 nan 0.000 0.438 542 I N 4.671 125.333 120.570 0.153 0.000 2.466 542 I HA 0.715 4.905 4.170 0.033 0.000 0.289 542 I C -0.545 175.637 176.117 0.109 0.000 1.026 542 I CA -0.873 60.480 61.300 0.089 0.000 1.078 542 I CB 1.927 39.949 38.000 0.036 0.000 1.249 542 I HN 0.564 nan 8.210 nan 0.000 0.429 543 V N 4.024 123.981 119.914 0.072 0.000 3.001 543 V HA 0.816 4.956 4.120 0.033 0.000 0.314 543 V C -2.927 173.180 176.094 0.021 0.000 1.099 543 V CA -2.270 60.067 62.300 0.062 0.000 0.989 543 V CB 2.139 33.999 31.823 0.062 0.000 1.040 543 V HN 0.490 nan 8.190 nan 0.000 0.434 544 P HA 0.680 nan 4.420 nan 0.000 0.287 544 P C -1.317 175.951 177.300 -0.053 0.000 1.279 544 P CA -0.787 62.301 63.100 -0.020 0.000 0.867 544 P CB 2.101 33.782 31.700 -0.032 0.000 1.127 545 V N 1.311 121.170 119.914 -0.092 0.000 2.789 545 V HA 0.354 4.494 4.120 0.033 0.000 0.311 545 V C -0.128 175.758 176.094 -0.346 0.000 1.073 545 V CA -0.836 61.325 62.300 -0.232 0.000 0.921 545 V CB 2.446 34.103 31.823 -0.276 0.000 1.009 545 V HN 0.238 nan 8.190 nan 0.000 0.426 546 V N 3.788 123.467 119.914 -0.392 0.000 2.427 546 V HA 0.494 4.634 4.120 0.033 0.000 0.286 546 V C -0.455 175.279 176.094 -0.600 0.000 1.034 546 V CA -0.600 61.481 62.300 -0.365 0.000 0.893 546 V CB 1.388 33.104 31.823 -0.178 0.000 0.982 546 V HN 0.821 nan 8.190 nan 0.000 0.452 547 H N 2.977 121.756 119.070 -0.486 0.000 2.466 547 H HA 0.637 5.213 4.556 0.033 0.000 0.338 547 H C -0.018 175.092 175.328 -0.364 0.000 1.091 547 H CA -0.292 55.430 56.048 -0.543 0.000 1.207 547 H CB 2.183 31.317 29.762 -1.047 0.000 1.466 547 H HN 0.792 nan 8.280 nan 0.000 0.493 548 T N -0.507 114.004 114.554 -0.071 0.000 2.887 548 T HA 0.592 4.962 4.350 0.033 0.000 0.292 548 T C -0.588 174.141 174.700 0.047 0.000 1.087 548 T CA -0.997 61.106 62.100 0.006 0.000 1.009 548 T CB 1.965 70.826 68.868 -0.012 0.000 1.203 548 T HN 0.338 nan 8.240 nan 0.000 0.518 549 V N 0.410 120.362 119.914 0.063 0.000 2.851 549 V HA 0.667 4.807 4.120 0.033 0.000 0.307 549 V C 1.107 177.226 176.094 0.043 0.000 1.129 549 V CA 0.149 62.485 62.300 0.060 0.000 0.932 549 V CB 1.483 33.362 31.823 0.094 0.000 1.024 549 V HN 1.313 nan 8.190 nan 0.000 0.426 550 K N 2.719 123.138 120.400 0.032 0.000 2.113 550 K HA -0.182 4.158 4.320 0.033 0.000 0.208 550 K C 1.923 178.539 176.600 0.026 0.000 1.047 550 K CA 2.581 58.882 56.287 0.023 0.000 0.928 550 K CB -1.152 31.360 32.500 0.019 0.000 0.716 550 K HN 1.508 nan 8.250 nan 0.000 0.446 551 S N -0.800 114.920 115.700 0.033 0.000 2.547 551 S HA 0.364 4.854 4.470 0.033 0.000 0.235 551 S C 1.205 175.821 174.600 0.027 0.000 0.980 551 S CA 0.556 58.773 58.200 0.030 0.000 0.941 551 S CB -0.108 63.113 63.200 0.034 0.000 0.763 551 S HN 0.985 nan 8.310 nan 0.000 0.532 552 A N 1.915 124.754 122.820 0.033 0.000 3.248 552 A HA 0.629 4.969 4.320 0.033 0.000 0.315 552 A C -2.875 174.725 177.584 0.027 0.000 0.974 552 A CA -1.597 50.458 52.037 0.030 0.000 0.939 552 A CB 0.129 19.154 19.000 0.041 0.000 1.061 552 A HN 0.295 nan 8.150 nan 0.000 0.481 553 P HA 0.252 nan 4.420 nan 0.000 0.264 553 P C 1.220 178.530 177.300 0.017 0.000 1.183 553 P CA 2.045 65.155 63.100 0.017 0.000 0.763 553 P CB 0.721 32.428 31.700 0.013 0.000 0.807 554 G N 1.378 110.188 108.800 0.017 0.000 2.189 554 G HA2 -0.262 3.718 3.960 0.033 0.000 0.267 554 G HA3 -0.262 3.718 3.960 0.033 0.000 0.267 554 G C -0.013 174.901 174.900 0.024 0.000 0.975 554 G CA -0.066 45.045 45.100 0.019 0.000 0.644 554 G HN 0.580 nan 8.290 nan 0.000 0.537 555 E N 0.013 120.229 120.200 0.027 0.000 2.191 555 E HA 0.734 5.104 4.350 0.033 0.000 0.274 555 E C 0.124 176.758 176.600 0.056 0.000 0.948 555 E CA -0.009 56.409 56.400 0.029 0.000 0.802 555 E CB 1.848 31.560 29.700 0.020 0.000 1.137 555 E HN 0.834 nan 8.360 nan 0.000 0.397 556 A N 2.242 125.105 122.820 0.073 0.000 2.609 556 A HA 0.795 5.135 4.320 0.033 0.000 0.291 556 A C -1.633 176.082 177.584 0.218 0.000 1.096 556 A CA -0.741 51.360 52.037 0.106 0.000 0.684 556 A CB 0.975 20.007 19.000 0.052 0.000 1.282 556 A HN 0.577 nan 8.150 nan 0.000 0.412 557 F N -1.328 118.682 119.950 0.101 0.000 2.686 557 F HA 0.850 5.397 4.527 0.033 0.000 0.311 557 F C 0.012 175.979 175.800 0.279 0.000 1.128 557 F CA -0.451 57.674 58.000 0.208 0.000 0.946 557 F CB 1.073 40.118 39.000 0.074 0.000 1.336 557 F HN 0.979 nan 8.300 nan 0.000 0.457 558 G N 0.152 109.176 108.800 0.373 0.000 2.454 558 G HA2 0.667 4.647 3.960 0.033 0.000 0.329 558 G HA3 0.667 4.647 3.960 0.033 0.000 0.329 558 G C -1.460 173.638 174.900 0.329 0.000 1.177 558 G CA -0.424 44.805 45.100 0.215 0.000 0.951 558 G HN 1.245 nan 8.290 nan 0.000 0.485 559 S N -0.756 115.099 115.700 0.258 0.000 2.720 559 S HA 0.779 5.269 4.470 0.033 0.000 0.287 559 S C -1.023 173.655 174.600 0.130 0.000 1.168 559 S CA -0.892 57.452 58.200 0.239 0.000 0.832 559 S CB 1.308 64.713 63.200 0.342 0.000 1.166 559 S HN 0.558 nan 8.310 nan 0.000 0.493 560 L N 0.755 122.038 121.223 0.100 0.000 2.342 560 L HA 0.869 5.229 4.340 0.033 0.000 0.271 560 L C -0.100 176.803 176.870 0.055 0.000 1.008 560 L CA -1.022 53.852 54.840 0.056 0.000 0.818 560 L CB 1.874 43.953 42.059 0.034 0.000 1.296 560 L HN 0.979 nan 8.230 nan 0.000 0.427 561 A N 2.995 125.837 122.820 0.038 0.000 2.355 561 A HA 0.802 5.142 4.320 0.033 0.000 0.324 561 A C -1.137 176.463 177.584 0.027 0.000 1.117 561 A CA -0.491 51.566 52.037 0.032 0.000 0.785 561 A CB 1.665 20.680 19.000 0.026 0.000 1.254 561 A HN 0.702 nan 8.150 nan 0.000 0.453 562 I N 2.042 122.624 120.570 0.019 0.000 2.433 562 I HA 0.556 4.746 4.170 0.033 0.000 0.292 562 I C -1.228 174.903 176.117 0.023 0.000 1.001 562 I CA -1.003 60.310 61.300 0.020 0.000 1.119 562 I CB 1.088 39.091 38.000 0.006 0.000 1.289 562 I HN 0.557 nan 8.210 nan 0.000 0.438 563 I N 8.744 129.335 120.570 0.035 0.000 2.330 563 I HA 0.417 4.607 4.170 0.033 0.000 0.289 563 I C -0.248 175.924 176.117 0.091 0.000 1.001 563 I CA -0.569 60.760 61.300 0.049 0.000 1.193 563 I CB 1.055 39.051 38.000 -0.006 0.000 1.345 563 I HN 0.472 nan 8.210 nan 0.000 0.461 564 I N 4.385 125.060 120.570 0.174 0.000 2.892 564 I HA 0.716 4.906 4.170 0.033 0.000 0.306 564 I C -2.855 173.535 176.117 0.456 0.000 1.078 564 I CA -2.885 58.558 61.300 0.239 0.000 1.032 564 I CB 2.225 40.266 38.000 0.067 0.000 1.229 564 I HN 0.155 nan 8.210 nan 0.000 0.435 565 P HA 0.437 nan 4.420 nan 0.000 0.276 565 P C -0.052 177.403 177.300 0.258 0.000 1.230 565 P CA 0.573 63.806 63.100 0.221 0.000 0.776 565 P CB 0.861 32.644 31.700 0.138 0.000 0.888 566 G N 1.803 110.683 108.800 0.134 0.000 2.497 566 G HA2 -0.086 3.894 3.960 0.033 0.000 0.686 566 G HA3 -0.086 3.894 3.960 0.033 0.000 0.686 566 G C -1.457 173.554 174.900 0.185 0.000 1.288 566 G CA -0.868 44.292 45.100 0.101 0.000 0.899 566 G HN 0.461 nan 8.290 nan 0.000 0.608 567 E N -0.005 120.188 120.200 -0.011 0.000 2.109 567 E HA 0.500 4.870 4.350 0.033 0.000 0.278 567 E C -0.903 175.547 176.600 -0.251 0.000 0.954 567 E CA -0.370 56.047 56.400 0.027 0.000 0.779 567 E CB 0.907 30.655 29.700 0.080 0.000 1.093 567 E HN 0.462 nan 8.360 nan 0.000 0.401 568 Y N 3.434 123.621 120.300 -0.189 0.000 2.578 568 Y HA 0.179 4.749 4.550 0.034 0.000 0.317 568 Y C -1.624 174.077 175.900 -0.331 0.000 0.940 568 Y CA -1.519 56.458 58.100 -0.206 0.000 1.174 568 Y CB 0.643 39.051 38.460 -0.087 0.000 1.198 568 Y HN 0.546 nan 8.280 nan 0.000 0.597 569 P HA -0.185 nan 4.420 nan 0.000 0.220 569 P C 0.536 177.671 177.300 -0.276 0.000 1.148 569 P CA 1.476 64.216 63.100 -0.600 0.000 0.803 569 P CB 0.399 31.288 31.700 -1.351 0.000 0.782 570 E N 0.451 120.520 120.200 -0.218 0.000 2.333 570 E HA -0.112 4.258 4.350 0.033 0.000 0.198 570 E C 1.919 178.486 176.600 -0.055 0.000 1.007 570 E CA 0.757 57.092 56.400 -0.109 0.000 0.845 570 E CB -1.455 28.193 29.700 -0.086 0.000 0.766 570 E HN 0.326 nan 8.360 nan 0.000 0.507 571 L N 0.024 121.227 121.223 -0.033 0.000 2.558 571 L HA 0.179 4.539 4.340 0.033 0.000 0.225 571 L C 0.441 177.273 176.870 -0.063 0.000 1.128 571 L CA -0.065 54.754 54.840 -0.034 0.000 0.868 571 L CB -0.194 41.861 42.059 -0.008 0.000 1.006 571 L HN 0.096 nan 8.230 nan 0.000 0.454 572 L N 0.008 121.202 121.223 -0.049 0.000 2.325 572 L HA 0.221 4.581 4.340 0.033 0.000 0.279 572 L C 0.480 177.348 176.870 -0.004 0.000 1.054 572 L CA -0.525 54.299 54.840 -0.026 0.000 0.804 572 L CB 1.218 43.284 42.059 0.012 0.000 1.200 572 L HN 0.018 nan 8.230 nan 0.000 0.436 573 D N 1.738 122.151 120.400 0.021 0.000 2.478 573 D HA -0.052 4.608 4.640 0.033 0.000 0.234 573 D C 0.837 177.202 176.300 0.108 0.000 1.154 573 D CA 0.411 54.492 54.000 0.135 0.000 0.874 573 D CB 1.542 42.472 40.800 0.217 0.000 1.198 573 D HN 0.699 nan 8.370 nan 0.000 0.455 574 A N 4.295 127.194 122.820 0.131 0.000 2.019 574 A HA -0.231 4.109 4.320 0.033 0.000 0.219 574 A C 1.808 179.438 177.584 0.076 0.000 1.164 574 A CA 1.494 53.587 52.037 0.093 0.000 0.644 574 A CB -0.538 18.521 19.000 0.098 0.000 0.805 574 A HN 0.796 nan 8.150 nan 0.000 0.449 575 N N -0.619 118.117 118.700 0.059 0.000 2.573 575 N HA -0.083 4.676 4.740 0.033 0.000 0.187 575 N C 1.321 176.837 175.510 0.010 0.000 1.107 575 N CA 0.988 54.040 53.050 0.004 0.000 0.918 575 N CB -0.048 38.383 38.487 -0.094 0.000 0.966 575 N HN 0.643 nan 8.380 nan 0.000 0.448 576 Q N -0.233 119.593 119.800 0.044 0.000 2.217 576 Q HA 0.176 4.536 4.340 0.033 0.000 0.217 576 Q C -0.284 175.791 176.000 0.126 0.000 0.844 576 Q CA -0.032 55.807 55.803 0.060 0.000 0.957 576 Q CB 0.723 29.494 28.738 0.055 0.000 1.127 576 Q HN 0.335 nan 8.270 nan 0.000 0.503 577 Q N 0.894 120.783 119.800 0.148 0.000 3.027 577 Q HA 0.212 4.572 4.340 0.033 0.000 0.260 577 Q C -1.142 175.080 176.000 0.371 0.000 1.379 577 Q CA -0.033 55.932 55.803 0.269 0.000 1.038 577 Q CB 0.595 29.420 28.738 0.145 0.000 1.578 577 Q HN -0.018 nan 8.270 nan 0.000 0.571 578 V N 2.198 122.290 119.914 0.297 0.000 2.709 578 V HA 0.374 4.514 4.120 0.033 0.000 0.308 578 V C -1.093 174.917 176.094 -0.140 0.000 1.062 578 V CA -0.902 61.435 62.300 0.062 0.000 0.901 578 V CB 2.207 34.033 31.823 0.006 0.000 1.003 578 V HN 0.395 nan 8.190 nan 0.000 0.425 579 L N 4.817 125.760 121.223 -0.466 0.000 2.319 579 L HA 0.685 5.045 4.340 0.033 0.000 0.281 579 L C 0.006 176.442 176.870 -0.724 0.000 1.005 579 L CA 0.698 55.033 54.840 -0.842 0.000 0.828 579 L CB 1.666 42.938 42.059 -1.312 0.000 1.227 579 L HN 0.649 nan 8.230 nan 0.000 0.415 580 S N 2.618 117.928 115.700 -0.650 0.000 2.638 580 S HA 0.639 5.129 4.470 0.033 0.000 0.298 580 S C -1.017 173.131 174.600 -0.753 0.000 1.111 580 S CA -0.451 57.371 58.200 -0.630 0.000 1.027 580 S CB 0.974 63.942 63.200 -0.388 0.000 1.064 580 S HN 0.681 nan 8.310 nan 0.000 0.525 581 H N -0.233 118.682 119.070 -0.258 0.000 2.524 581 H HA 0.455 5.025 4.556 0.024 0.000 0.353 581 H C -0.864 174.311 175.328 -0.255 0.000 1.136 581 H CA -0.583 55.343 56.048 -0.203 0.000 1.193 581 H CB 0.799 30.496 29.762 -0.109 0.000 1.558 581 H HN 0.429 nan 8.280 nan 0.000 0.515 582 F N 1.180 121.134 119.950 0.007 0.000 2.450 582 F HA 0.295 4.841 4.527 0.032 0.000 0.339 582 F C 1.096 176.870 175.800 -0.044 0.000 1.146 582 F CA -0.535 57.416 58.000 -0.082 0.000 1.267 582 F CB 0.589 39.570 39.000 -0.031 0.000 1.178 582 F HN 0.603 nan 8.300 nan 0.000 0.585 583 A N 3.627 126.536 122.820 0.147 0.000 2.587 583 A HA 0.170 4.510 4.320 0.033 0.000 0.235 583 A C 0.609 178.244 177.584 0.085 0.000 1.044 583 A CA -0.048 52.039 52.037 0.084 0.000 0.754 583 A CB -0.385 18.664 19.000 0.082 0.000 0.968 583 A HN 0.967 nan 8.150 nan 0.000 0.509 584 N N 0.126 118.851 118.700 0.042 0.000 1.259 584 N HA -0.209 4.551 4.740 0.033 0.000 0.146 584 N C -0.359 175.158 175.510 0.012 0.000 0.871 584 N CA 1.471 54.534 53.050 0.021 0.000 0.962 584 N CB -0.876 37.627 38.487 0.027 0.000 1.203 584 N HN 1.005 nan 8.380 nan 0.000 0.552 585 D N 0.683 121.090 120.400 0.011 0.000 2.502 585 D HA 0.419 5.079 4.640 0.033 0.000 0.301 585 D C -0.138 176.181 176.300 0.031 0.000 1.202 585 D CA 0.183 54.185 54.000 0.002 0.000 0.878 585 D CB -0.250 40.532 40.800 -0.030 0.000 1.062 585 D HN 0.524 nan 8.370 nan 0.000 0.499 586 T N -0.451 114.150 114.554 0.078 0.000 3.252 586 T HA 0.608 4.978 4.350 0.033 0.000 0.286 586 T C 0.874 175.631 174.700 0.095 0.000 1.013 586 T CA -0.013 62.120 62.100 0.055 0.000 0.914 586 T CB 0.293 69.169 68.868 0.013 0.000 1.131 586 T HN 0.539 nan 8.240 nan 0.000 0.529 587 G N 1.146 110.057 108.800 0.184 0.000 2.483 587 G HA2 0.317 4.297 3.960 0.033 0.000 0.521 587 G HA3 0.317 4.297 3.960 0.033 0.000 0.521 587 G C -0.574 174.603 174.900 0.462 0.000 1.278 587 G CA -0.380 44.881 45.100 0.268 0.000 0.965 587 G HN 1.564 nan 8.290 nan 0.000 0.504 588 S N -2.649 113.286 115.700 0.392 0.000 2.636 588 S HA 0.783 5.273 4.470 0.033 0.000 0.268 588 S C -1.209 173.452 174.600 0.103 0.000 1.159 588 S CA -0.223 58.060 58.200 0.138 0.000 0.815 588 S CB 1.931 65.082 63.200 -0.081 0.000 1.130 588 S HN 1.943 nan 8.310 nan 0.000 0.471 589 V N 0.658 120.487 119.914 -0.142 0.000 2.483 589 V HA 0.478 4.618 4.120 0.033 0.000 0.297 589 V C -1.210 174.816 176.094 -0.114 0.000 1.027 589 V CA -0.589 61.697 62.300 -0.025 0.000 0.855 589 V CB 1.028 32.813 31.823 -0.063 0.000 0.995 589 V HN 0.914 nan 8.190 nan 0.000 0.424 590 W N 2.926 124.234 121.300 0.014 0.000 2.218 590 W HA 0.558 5.224 4.660 0.010 0.000 0.326 590 W C 1.328 177.840 176.519 -0.011 0.000 1.276 590 W CA 1.435 58.777 57.345 -0.006 0.000 1.210 590 W CB 0.974 30.457 29.460 0.038 0.000 1.143 590 W HN 0.992 nan 8.180 nan 0.000 0.563 591 G N 1.613 110.553 108.800 0.234 0.000 2.175 591 G HA2 -0.278 3.701 3.960 0.033 0.000 0.244 591 G HA3 -0.278 3.701 3.960 0.033 0.000 0.244 591 G C -0.253 174.666 174.900 0.031 0.000 0.982 591 G CA -0.452 44.725 45.100 0.129 0.000 0.641 591 G HN 0.427 nan 8.290 nan 0.000 0.527 592 I N 0.954 121.507 120.570 -0.028 0.000 2.441 592 I HA 0.511 4.701 4.170 0.033 0.000 0.295 592 I C 1.487 177.534 176.117 -0.117 0.000 0.994 592 I CA 0.065 61.313 61.300 -0.087 0.000 1.144 592 I CB 1.794 39.715 38.000 -0.133 0.000 1.314 592 I HN 0.050 nan 8.210 nan 0.000 0.445 593 G N 4.736 113.475 108.800 -0.102 0.000 2.838 593 G HA2 0.133 4.113 3.960 0.033 0.000 0.210 593 G HA3 0.133 4.113 3.960 0.033 0.000 0.210 593 G C 0.335 175.170 174.900 -0.108 0.000 1.153 593 G CA 0.058 45.100 45.100 -0.096 0.000 0.778 593 G HN 0.631 nan 8.290 nan 0.000 0.539 594 E N 0.745 120.869 120.200 -0.126 0.000 2.256 594 E HA 0.286 4.656 4.350 0.033 0.000 0.267 594 E C -1.250 175.245 176.600 -0.175 0.000 0.892 594 E CA -0.957 55.367 56.400 -0.125 0.000 0.775 594 E CB 1.708 31.347 29.700 -0.101 0.000 1.207 594 E HN -0.074 nan 8.360 nan 0.000 0.420 595 D N 1.152 121.456 120.400 -0.160 0.000 2.378 595 D HA 0.138 4.798 4.640 0.033 0.000 0.238 595 D C -0.223 175.930 176.300 -0.245 0.000 1.180 595 D CA 0.335 54.219 54.000 -0.192 0.000 0.895 595 D CB 0.655 41.394 40.800 -0.102 0.000 1.192 595 D HN 0.257 nan 8.370 nan 0.000 0.438 596 I N 2.816 123.175 120.570 -0.351 0.000 2.312 596 I HA 0.145 4.335 4.170 0.033 0.000 0.290 596 I C -1.496 174.375 176.117 -0.410 0.000 1.008 596 I CA -1.622 59.376 61.300 -0.502 0.000 1.226 596 I CB 1.820 39.286 38.000 -0.891 0.000 1.371 596 I HN 0.149 nan 8.210 nan 0.000 0.468 597 P HA 0.006 nan 4.420 nan 0.000 0.253 597 P C -0.527 176.795 177.300 0.036 0.000 1.281 597 P CA 0.564 63.610 63.100 -0.091 0.000 0.792 597 P CB -0.386 31.321 31.700 0.011 0.000 1.193 598 F N -2.304 117.719 119.950 0.121 0.000 2.706 598 F HA 0.673 5.223 4.527 0.037 0.000 0.328 598 F C -0.112 175.802 175.800 0.190 0.000 1.123 598 F CA -2.043 56.028 58.000 0.119 0.000 0.978 598 F CB 0.576 39.626 39.000 0.083 0.000 1.404 598 F HN -0.380 nan 8.300 nan 0.000 0.497 599 E N 0.181 120.604 120.200 0.371 0.000 2.319 599 E HA 0.526 4.896 4.350 0.033 0.000 0.268 599 E C 0.051 176.643 176.600 -0.014 0.000 1.050 599 E CA -0.479 56.021 56.400 0.167 0.000 0.878 599 E CB 1.468 31.218 29.700 0.083 0.000 1.066 599 E HN 0.886 nan 8.360 nan 0.000 0.406 600 G N 0.596 109.128 108.800 -0.447 0.000 2.702 600 G HA2 0.134 4.114 3.960 0.033 0.000 0.254 600 G HA3 0.134 4.114 3.960 0.033 0.000 0.254 600 G C -0.404 174.277 174.900 -0.365 0.000 1.380 600 G CA -0.449 44.054 45.100 -0.994 0.000 1.042 600 G HN 0.664 nan 8.290 nan 0.000 0.557 601 D N -1.123 119.120 120.400 -0.262 0.000 2.894 601 D HA 0.150 4.810 4.640 0.033 0.000 0.273 601 D C 0.361 176.630 176.300 -0.051 0.000 1.328 601 D CA -0.710 53.236 54.000 -0.090 0.000 0.845 601 D CB -1.082 39.704 40.800 -0.023 0.000 1.072 601 D HN 0.546 nan 8.370 nan 0.000 0.484 605 Y N 0.392 120.834 120.300 0.237 0.000 2.602 605 Y HA 0.753 5.323 4.550 0.033 0.000 0.342 605 Y C 0.556 176.630 175.900 0.289 0.000 1.029 605 Y CA -0.624 57.621 58.100 0.242 0.000 1.080 605 Y CB 1.893 40.481 38.460 0.214 0.000 1.284 605 Y HN 0.528 nan 8.280 nan 0.000 0.485 606 T N 1.499 116.320 114.554 0.445 0.000 2.848 606 T HA 0.673 5.043 4.350 0.033 0.000 0.285 606 T C -0.763 174.057 174.700 0.201 0.000 0.995 606 T CA -0.774 61.532 62.100 0.343 0.000 0.970 606 T CB 1.130 70.199 68.868 0.335 0.000 0.976 606 T HN 0.733 nan 8.240 nan 0.000 0.441 607 A N 4.186 127.097 122.820 0.152 0.000 2.302 607 A HA 0.731 5.071 4.320 0.033 0.000 0.295 607 A C -0.446 177.169 177.584 0.052 0.000 1.235 607 A CA -0.420 51.663 52.037 0.076 0.000 0.876 607 A CB -0.178 18.850 19.000 0.048 0.000 1.133 607 A HN 0.817 nan 8.150 nan 0.000 0.533 608 L N 3.826 125.058 121.223 0.015 0.000 2.365 608 L HA 0.414 4.774 4.340 0.033 0.000 0.273 608 L C -2.463 174.406 176.870 -0.001 0.000 1.000 608 L CA -2.323 52.510 54.840 -0.012 0.000 0.819 608 L CB 2.482 44.498 42.059 -0.073 0.000 1.284 608 L HN 0.397 nan 8.230 nan 0.000 0.418 609 P HA -0.029 nan 4.420 nan 0.000 0.260 609 P C -0.807 176.498 177.300 0.008 0.000 1.185 609 P CA -0.078 63.037 63.100 0.024 0.000 0.763 609 P CB 0.366 32.081 31.700 0.025 0.000 0.776 610 L N 4.755 125.990 121.223 0.021 0.000 2.268 610 L HA 0.239 4.599 4.340 0.033 0.000 0.289 610 L C 1.249 178.130 176.870 0.018 0.000 1.064 610 L CA 0.275 55.121 54.840 0.010 0.000 0.824 610 L CB 0.243 42.310 42.059 0.014 0.000 1.202 610 L HN 0.232 nan 8.230 nan 0.000 0.433 611 K N 3.440 123.844 120.400 0.007 0.000 2.137 611 K HA 0.078 4.418 4.320 0.033 0.000 0.202 611 K C 0.034 176.642 176.600 0.014 0.000 1.052 611 K CA 0.742 57.037 56.287 0.013 0.000 0.961 611 K CB 0.392 32.895 32.500 0.005 0.000 0.741 611 K HN 0.773 nan 8.250 nan 0.000 0.452 612 E N 0.063 120.267 120.200 0.007 0.000 2.378 612 E HA 0.190 4.560 4.350 0.033 0.000 0.283 612 E C -1.572 175.030 176.600 0.003 0.000 0.979 612 E CA -0.549 55.855 56.400 0.007 0.000 0.795 612 E CB 1.234 30.938 29.700 0.006 0.000 1.221 612 E HN 0.092 nan 8.360 nan 0.000 0.428 613 I N 4.256 124.828 120.570 0.004 0.000 2.304 613 I HA 0.264 4.454 4.170 0.033 0.000 0.291 613 I C 0.346 176.465 176.117 0.003 0.000 1.018 613 I CA -0.948 60.353 61.300 0.003 0.000 1.260 613 I CB 0.827 38.829 38.000 0.003 0.000 1.390 613 I HN 0.259 nan 8.210 nan 0.000 0.475 614 K N 5.859 126.260 120.400 0.003 0.000 2.380 614 K HA 0.097 4.437 4.320 0.033 0.000 0.267 614 K C 1.114 177.716 176.600 0.003 0.000 0.990 614 K CA -0.041 56.248 56.287 0.003 0.000 0.946 614 K CB 0.568 33.070 32.500 0.003 0.000 0.937 614 K HN 0.536 nan 8.250 nan 0.000 0.491 615 R N 1.326 121.827 120.500 0.003 0.000 2.134 615 R HA -0.258 4.102 4.340 0.033 0.000 0.248 615 R C 1.514 177.816 176.300 0.004 0.000 1.143 615 R CA 2.342 58.444 56.100 0.002 0.000 0.957 615 R CB -0.406 29.895 30.300 0.002 0.000 0.867 615 R HN 0.708 nan 8.270 nan 0.000 0.441 616 N N -0.599 118.104 118.700 0.005 0.000 2.571 616 N HA 0.003 4.763 4.740 0.033 0.000 0.189 616 N C 1.037 176.552 175.510 0.008 0.000 1.154 616 N CA 1.121 54.175 53.050 0.006 0.000 0.907 616 N CB 0.418 38.909 38.487 0.007 0.000 0.977 616 N HN 0.380 nan 8.380 nan 0.000 0.449 617 G N -1.065 107.740 108.800 0.008 0.000 2.213 617 G HA2 -0.299 3.681 3.960 0.033 0.000 0.236 617 G HA3 -0.299 3.681 3.960 0.033 0.000 0.236 617 G C -0.143 174.763 174.900 0.010 0.000 0.991 617 G CA -0.052 45.054 45.100 0.010 0.000 0.629 617 G HN 0.485 nan 8.290 nan 0.000 0.517 618 N N 0.982 119.687 118.700 0.008 0.000 2.344 618 N HA 0.472 5.232 4.740 0.033 0.000 0.236 618 N C 0.625 176.136 175.510 0.001 0.000 1.279 618 N CA 0.869 53.923 53.050 0.006 0.000 0.882 618 N CB 0.479 38.969 38.487 0.006 0.000 1.110 618 N HN 0.900 nan 8.380 nan 0.000 0.436 619 I N -2.639 117.927 120.570 -0.006 0.000 2.646 619 I HA 0.600 4.790 4.170 0.033 0.000 0.299 619 I C -0.814 175.291 176.117 -0.019 0.000 1.036 619 I CA -1.117 60.175 61.300 -0.013 0.000 1.074 619 I CB 1.836 39.823 38.000 -0.021 0.000 1.258 619 I HN -0.051 nan 8.210 nan 0.000 0.430 620 V N 5.871 125.774 119.914 -0.017 0.000 2.384 620 V HA 0.561 4.701 4.120 0.033 0.000 0.287 620 V C 0.222 176.301 176.094 -0.026 0.000 1.020 620 V CA -0.577 61.711 62.300 -0.019 0.000 0.850 620 V CB 1.366 33.183 31.823 -0.010 0.000 0.987 620 V HN 0.700 nan 8.190 nan 0.000 0.436 621 V N 2.494 122.384 119.914 -0.040 0.000 3.019 621 V HA 0.971 5.111 4.120 0.033 0.000 0.317 621 V C -0.550 175.511 176.094 -0.055 0.000 1.094 621 V CA -0.550 61.720 62.300 -0.050 0.000 1.000 621 V CB 1.978 33.753 31.823 -0.079 0.000 1.060 621 V HN 1.039 nan 8.190 nan 0.000 0.443 622 E N 0.992 121.154 120.200 -0.063 0.000 2.445 622 E HA 0.542 4.912 4.350 0.033 0.000 0.279 622 E C -1.590 174.921 176.600 -0.148 0.000 1.018 622 E CA -1.284 55.056 56.400 -0.100 0.000 0.816 622 E CB 2.190 31.852 29.700 -0.064 0.000 1.356 622 E HN 0.645 nan 8.360 nan 0.000 0.462 623 K N 1.160 121.378 120.400 -0.304 0.000 2.174 623 K HA 0.504 4.844 4.320 0.033 0.000 0.275 623 K C -0.106 176.384 176.600 -0.183 0.000 1.015 623 K CA -0.507 55.541 56.287 -0.399 0.000 0.933 623 K CB 0.998 32.902 32.500 -0.993 0.000 1.025 623 K HN 0.510 nan 8.250 nan 0.000 0.463 624 I N -1.025 119.561 120.570 0.027 0.000 2.647 624 I HA 0.413 4.603 4.170 0.033 0.000 0.295 624 I C -0.989 175.310 176.117 0.303 0.000 1.078 624 I CA -1.095 60.313 61.300 0.181 0.000 1.048 624 I CB 1.445 39.506 38.000 0.102 0.000 1.239 624 I HN 0.441 nan 8.210 nan 0.000 0.421 625 F N 6.139 126.208 119.950 0.199 0.000 2.405 625 F HA 0.796 5.343 4.527 0.033 0.000 0.358 625 F C -0.001 175.869 175.800 0.117 0.000 1.151 625 F CA 0.074 58.173 58.000 0.166 0.000 1.161 625 F CB 0.084 39.155 39.000 0.119 0.000 1.245 625 F HN 0.875 nan 8.300 nan 0.000 0.545 626 A N 3.770 126.439 122.820 -0.251 0.000 2.544 626 A HA 0.616 4.956 4.320 0.033 0.000 0.291 626 A C -0.498 176.983 177.584 -0.172 0.000 1.055 626 A CA -0.436 51.486 52.037 -0.193 0.000 0.651 626 A CB -0.089 18.923 19.000 0.019 0.000 1.296 626 A HN 1.008 nan 8.150 nan 0.000 0.431 627 G N -0.187 108.537 108.800 -0.128 0.000 2.621 627 G HA2 0.577 4.557 3.960 0.033 0.000 0.271 627 G HA3 0.577 4.557 3.960 0.033 0.000 0.271 627 G C -2.575 172.299 174.900 -0.044 0.000 1.236 627 G CA -1.146 43.902 45.100 -0.087 0.000 0.958 627 G HN 0.565 nan 8.290 nan 0.000 0.512 628 P HA 0.247 nan 4.420 nan 0.000 0.274 628 P C 0.307 177.583 177.300 -0.041 0.000 1.246 628 P CA -0.477 62.609 63.100 -0.022 0.000 0.795 628 P CB 0.740 32.425 31.700 -0.026 0.000 1.006 632 P HA 0.117 nan 4.420 nan 0.000 0.264 632 P C 1.671 178.976 177.300 0.008 0.000 1.259 632 P CA 1.087 64.182 63.100 -0.009 0.000 0.841 632 P CB 0.657 32.359 31.700 0.003 0.000 1.232 633 S N 0.623 116.320 115.700 -0.005 0.000 2.442 633 S HA -0.047 4.443 4.470 0.033 0.000 0.236 633 S C 1.930 176.545 174.600 0.025 0.000 1.007 633 S CA 0.965 59.168 58.200 0.005 0.000 0.965 633 S CB -0.891 62.299 63.200 -0.017 0.000 0.773 633 S HN 0.149 nan 8.310 nan 0.000 0.504 634 A N 0.636 123.467 122.820 0.018 0.000 2.251 634 A HA 0.239 4.579 4.320 0.033 0.000 0.209 634 A C 2.133 179.759 177.584 0.070 0.000 1.187 634 A CA 0.207 52.262 52.037 0.030 0.000 0.823 634 A CB -0.353 18.643 19.000 -0.006 0.000 0.846 634 A HN 0.613 nan 8.150 nan 0.000 0.486 635 Q N -0.804 119.058 119.800 0.102 0.000 2.079 635 Q HA -0.153 4.207 4.340 0.033 0.000 0.200 635 Q C 2.004 178.117 176.000 0.189 0.000 0.974 635 Q CA 1.413 57.358 55.803 0.238 0.000 0.840 635 Q CB -0.348 28.560 28.738 0.283 0.000 0.898 635 Q HN 0.598 nan 8.270 nan 0.000 0.430 636 L N 0.791 122.057 121.223 0.072 0.000 1.971 636 L HA -0.155 4.205 4.340 0.033 0.000 0.215 636 L C 2.119 178.926 176.870 -0.104 0.000 1.072 636 L CA 2.580 57.404 54.840 -0.026 0.000 0.758 636 L CB -1.235 40.829 42.059 0.008 0.000 0.889 636 L HN 0.202 nan 8.230 nan 0.000 0.433 637 G N -0.549 108.236 108.800 -0.026 0.000 2.440 637 G HA2 -0.273 3.707 3.960 0.033 0.000 0.218 637 G HA3 -0.273 3.707 3.960 0.033 0.000 0.218 637 G C 1.660 176.536 174.900 -0.040 0.000 1.154 637 G CA 1.204 46.268 45.100 -0.060 0.000 0.767 637 G HN 0.465 nan 8.290 nan 0.000 0.552 638 L N 0.407 121.676 121.223 0.077 0.000 2.083 638 L HA -0.065 4.295 4.340 0.033 0.000 0.209 638 L C 3.114 180.142 176.870 0.263 0.000 1.083 638 L CA 1.229 56.179 54.840 0.184 0.000 0.752 638 L CB -0.306 41.923 42.059 0.283 0.000 0.899 638 L HN 0.345 nan 8.230 nan 0.000 0.433 639 S N -0.116 115.689 115.700 0.175 0.000 2.368 639 S HA -0.102 4.387 4.470 0.033 0.000 0.224 639 S C 1.947 176.450 174.600 -0.163 0.000 1.029 639 S CA 1.063 59.178 58.200 -0.141 0.000 0.988 639 S CB -0.108 62.782 63.200 -0.516 0.000 0.838 639 S HN 0.292 nan 8.310 nan 0.000 0.462 640 L N 0.777 121.875 121.223 -0.208 0.000 2.109 640 L HA 0.008 4.368 4.340 0.033 0.000 0.207 640 L C 2.394 179.173 176.870 -0.151 0.000 1.086 640 L CA 0.639 55.336 54.840 -0.239 0.000 0.760 640 L CB -0.502 41.288 42.059 -0.448 0.000 0.910 640 L HN 0.330 nan 8.230 nan 0.000 0.437 641 L N 0.202 121.350 121.223 -0.125 0.000 2.079 641 L HA -0.159 4.201 4.340 0.033 0.000 0.210 641 L C 2.249 179.080 176.870 -0.065 0.000 1.081 641 L CA 1.984 56.764 54.840 -0.100 0.000 0.752 641 L CB -0.254 41.698 42.059 -0.179 0.000 0.896 641 L HN 0.216 nan 8.230 nan 0.000 0.433 642 V N -4.490 115.388 119.914 -0.061 0.000 3.471 642 V HA 0.162 4.302 4.120 0.033 0.000 0.258 642 V C 1.476 177.543 176.094 -0.046 0.000 1.192 642 V CA 1.356 63.628 62.300 -0.047 0.000 1.116 642 V CB -0.576 31.155 31.823 -0.152 0.000 0.792 642 V HN 0.494 nan 8.190 nan 0.000 0.459 643 N N -0.100 118.562 118.700 -0.063 0.000 2.460 643 N HA 0.127 4.887 4.740 0.033 0.000 0.193 643 N C 1.082 176.560 175.510 -0.054 0.000 1.080 643 N CA 0.757 53.768 53.050 -0.066 0.000 0.869 643 N CB 0.519 38.947 38.487 -0.099 0.000 1.201 643 N HN 0.417 nan 8.380 nan 0.000 0.457 644 D N 0.070 120.433 120.400 -0.062 0.000 2.531 644 D HA 0.190 4.850 4.640 0.033 0.000 0.263 644 D C 0.132 176.416 176.300 -0.027 0.000 1.057 644 D CA 0.189 54.159 54.000 -0.050 0.000 0.909 644 D CB 1.371 42.124 40.800 -0.078 0.000 1.236 644 D HN 0.075 nan 8.370 nan 0.000 0.494 645 I N 2.349 122.903 120.570 -0.026 0.000 2.416 645 I HA 0.034 4.224 4.170 0.033 0.000 0.288 645 I C 1.328 177.462 176.117 0.029 0.000 1.051 645 I CA 0.255 61.558 61.300 0.005 0.000 1.375 645 I CB 1.163 39.169 38.000 0.010 0.000 1.407 645 I HN -0.146 nan 8.210 nan 0.000 0.516 646 E N 3.535 123.756 120.200 0.035 0.000 2.399 646 E HA 0.171 4.541 4.350 0.033 0.000 0.206 646 E C -0.520 176.109 176.600 0.049 0.000 0.812 646 E CA 0.197 56.622 56.400 0.042 0.000 1.138 646 E CB 1.000 30.717 29.700 0.029 0.000 1.140 646 E HN 0.555 nan 8.360 nan 0.000 0.536 647 D N 0.330 120.757 120.400 0.044 0.000 2.757 647 D HA 0.445 5.105 4.640 0.033 0.000 0.249 647 D C 0.366 176.694 176.300 0.047 0.000 1.168 647 D CA 0.294 54.321 54.000 0.045 0.000 0.870 647 D CB 2.118 42.939 40.800 0.035 0.000 1.411 647 D HN 0.173 nan 8.370 nan 0.000 0.525 648 G N 0.482 109.314 108.800 0.052 0.000 2.760 648 G HA2 -0.128 3.852 3.960 0.033 0.000 0.246 648 G HA3 -0.128 3.852 3.960 0.033 0.000 0.246 648 G C -0.886 174.050 174.900 0.060 0.000 1.359 648 G CA -0.698 44.432 45.100 0.050 0.000 0.861 648 G HN 0.487 nan 8.290 nan 0.000 0.541 649 V N 1.827 121.775 119.914 0.056 0.000 2.378 649 V HA 0.502 4.642 4.120 0.033 0.000 0.288 649 V C -1.791 174.344 176.094 0.069 0.000 1.016 649 V CA -1.160 61.181 62.300 0.068 0.000 0.840 649 V CB 1.696 33.552 31.823 0.055 0.000 0.994 649 V HN 0.711 nan 8.190 nan 0.000 0.431 650 P HA 0.184 nan 4.420 nan 0.000 0.262 650 P C -0.061 177.259 177.300 0.033 0.000 1.182 650 P CA -0.012 63.149 63.100 0.102 0.000 0.761 650 P CB 0.481 32.331 31.700 0.250 0.000 0.795 654 F N 2.206 122.155 119.950 -0.002 0.000 2.410 654 F HA 0.748 5.294 4.527 0.033 0.000 0.349 654 F C 0.681 176.478 175.800 -0.006 0.000 1.117 654 F CA -0.235 57.763 58.000 -0.002 0.000 1.104 654 F CB 1.949 40.948 39.000 -0.001 0.000 1.122 654 F HN 0.439 nan 8.300 nan 0.000 0.483 655 T N 1.993 116.650 114.554 0.173 0.000 2.886 655 T HA 0.793 5.163 4.350 0.033 0.000 0.292 655 T C -0.586 174.163 174.700 0.081 0.000 1.012 655 T CA -0.412 61.745 62.100 0.094 0.000 0.982 655 T CB 1.137 70.027 68.868 0.036 0.000 1.018 655 T HN 1.076 nan 8.240 nan 0.000 0.451 656 G N 2.914 111.749 108.800 0.060 0.000 2.322 656 G HA2 0.269 4.249 3.960 0.033 0.000 0.289 656 G HA3 0.269 4.249 3.960 0.033 0.000 0.289 656 G C -1.496 173.432 174.900 0.046 0.000 1.687 656 G CA -0.858 44.270 45.100 0.047 0.000 0.944 656 G HN 0.808 nan 8.290 nan 0.000 0.718 657 E N 0.794 121.016 120.200 0.038 0.000 2.283 657 E HA 0.505 4.875 4.350 0.033 0.000 0.278 657 E C -0.089 176.537 176.600 0.044 0.000 1.027 657 E CA -0.861 55.569 56.400 0.049 0.000 0.843 657 E CB 0.704 30.426 29.700 0.036 0.000 1.062 657 E HN 0.279 nan 8.360 nan 0.000 0.401 658 I N 3.636 124.248 120.570 0.070 0.000 2.321 658 I HA 0.260 4.450 4.170 0.033 0.000 0.291 658 I C 0.757 176.903 176.117 0.048 0.000 0.998 658 I CA -0.461 60.853 61.300 0.024 0.000 1.227 658 I CB 0.367 38.331 38.000 -0.060 0.000 1.368 658 I HN 0.588 nan 8.210 nan 0.000 0.466 659 A N 5.094 127.923 122.820 0.016 0.000 2.346 659 A HA 0.143 4.483 4.320 0.033 0.000 0.255 659 A C 0.877 178.477 177.584 0.026 0.000 1.113 659 A CA -0.055 51.995 52.037 0.022 0.000 0.798 659 A CB 0.030 19.034 19.000 0.006 0.000 1.073 659 A HN 0.794 nan 8.150 nan 0.000 0.502 660 D N -0.947 119.471 120.400 0.031 0.000 2.363 660 D HA -0.056 4.604 4.640 0.033 0.000 0.226 660 D C 0.538 176.846 176.300 0.014 0.000 1.020 660 D CA 0.914 54.937 54.000 0.038 0.000 0.892 660 D CB -0.170 40.657 40.800 0.044 0.000 0.900 660 D HN 0.597 nan 8.370 nan 0.000 0.531 661 D N 0.735 121.133 120.400 -0.005 0.000 2.317 661 D HA -0.135 4.525 4.640 0.033 0.000 0.211 661 D C 0.416 176.690 176.300 -0.044 0.000 0.966 661 D CA 0.225 54.214 54.000 -0.019 0.000 0.876 661 D CB -0.542 40.246 40.800 -0.020 0.000 0.927 661 D HN 0.350 nan 8.370 nan 0.000 0.519 662 E N -0.941 119.221 120.200 -0.063 0.000 2.868 662 E HA -0.269 4.101 4.350 0.033 0.000 0.278 662 E C 0.269 176.783 176.600 -0.144 0.000 1.009 662 E CA 0.920 57.236 56.400 -0.140 0.000 0.856 662 E CB -1.278 28.328 29.700 -0.157 0.000 1.428 662 E HN 0.552 nan 8.360 nan 0.000 0.423 663 E N -1.262 118.882 120.200 -0.093 0.000 2.879 663 E HA 0.060 4.430 4.350 0.033 0.000 0.206 663 E C -0.095 176.471 176.600 -0.056 0.000 0.969 663 E CA 0.297 56.652 56.400 -0.076 0.000 1.496 663 E CB 0.608 30.274 29.700 -0.055 0.000 1.454 663 E HN 0.025 nan 8.360 nan 0.000 0.750 664 T N 2.222 116.752 114.554 -0.040 0.000 2.916 664 T HA 0.247 4.617 4.350 0.033 0.000 0.303 664 T C 0.169 174.854 174.700 -0.024 0.000 1.025 664 T CA 0.359 62.444 62.100 -0.024 0.000 1.142 664 T CB 0.458 69.317 68.868 -0.014 0.000 0.947 664 T HN 0.039 nan 8.240 nan 0.000 0.544 665 I N 3.784 124.346 120.570 -0.013 0.000 2.339 665 I HA 0.389 4.579 4.170 0.033 0.000 0.290 665 I C -0.017 176.104 176.117 0.007 0.000 0.994 665 I CA -0.634 60.664 61.300 -0.004 0.000 1.191 665 I CB 1.130 39.132 38.000 0.004 0.000 1.343 665 I HN 0.451 nan 8.210 nan 0.000 0.458 666 I N 8.242 128.818 120.570 0.011 0.000 2.331 666 I HA 0.306 4.496 4.170 0.033 0.000 0.292 666 I C -2.086 174.040 176.117 0.015 0.000 0.998 666 I CA -1.891 59.416 61.300 0.013 0.000 1.267 666 I CB 1.210 39.218 38.000 0.015 0.000 1.386 666 I HN 0.223 nan 8.210 nan 0.000 0.476 667 P HA 0.046 nan 4.420 nan 0.000 0.269 667 P C -0.861 176.445 177.300 0.010 0.000 1.211 667 P CA 0.118 63.225 63.100 0.012 0.000 0.781 667 P CB 0.422 32.128 31.700 0.010 0.000 0.877 668 I N -1.534 119.040 120.570 0.008 0.000 3.108 668 I HA 0.552 4.742 4.170 0.033 0.000 0.312 668 I C -0.970 175.145 176.117 -0.002 0.000 1.095 668 I CA -0.998 60.304 61.300 0.002 0.000 1.000 668 I CB 1.039 39.041 38.000 0.002 0.000 1.229 668 I HN 0.177 nan 8.210 nan 0.000 0.454 669 C N 2.146 121.441 119.300 -0.008 0.000 2.466 669 C HA 0.720 5.200 4.460 0.033 0.000 0.379 669 C C 1.073 176.054 174.990 -0.014 0.000 1.251 669 C CA 0.815 59.827 59.018 -0.009 0.000 2.263 669 C CB -0.214 27.519 27.740 -0.012 0.000 2.511 669 C HN 1.336 nan 8.230 nan 0.000 0.573 670 G N 2.398 111.194 108.800 -0.007 0.000 2.203 670 G HA2 -0.179 3.801 3.960 0.033 0.000 0.231 670 G HA3 -0.179 3.801 3.960 0.033 0.000 0.231 670 G C 0.352 175.245 174.900 -0.011 0.000 1.058 670 G CA 0.276 45.373 45.100 -0.005 0.000 0.781 670 G HN 0.889 nan 8.290 nan 0.000 0.496 671 V N -0.358 119.549 119.914 -0.011 0.000 2.453 671 V HA -0.042 4.098 4.120 0.033 0.000 0.247 671 V C 2.405 178.476 176.094 -0.038 0.000 1.048 671 V CA 2.800 65.087 62.300 -0.021 0.000 1.049 671 V CB -0.086 31.730 31.823 -0.011 0.000 0.672 671 V HN 0.440 nan 8.190 nan 0.000 0.457 672 D N 0.009 120.394 120.400 -0.025 0.000 2.178 672 D HA -0.079 4.581 4.640 0.033 0.000 0.202 672 D C 2.078 178.338 176.300 -0.067 0.000 0.974 672 D CA 1.244 55.218 54.000 -0.043 0.000 0.841 672 D CB -0.083 40.709 40.800 -0.014 0.000 0.953 672 D HN 0.399 nan 8.370 nan 0.000 0.478 673 I N 0.950 121.512 120.570 -0.014 0.000 2.286 673 I HA -0.131 4.059 4.170 0.033 0.000 0.245 673 I C 2.418 178.519 176.117 -0.028 0.000 1.104 673 I CA 0.580 61.897 61.300 0.029 0.000 1.397 673 I CB -0.993 37.065 38.000 0.097 0.000 1.072 673 I HN -0.109 nan 8.210 nan 0.000 0.417 674 A N 1.223 124.011 122.820 -0.053 0.000 1.902 674 A HA -0.125 4.215 4.320 0.033 0.000 0.217 674 A C 2.585 180.073 177.584 -0.160 0.000 1.181 674 A CA 2.011 54.002 52.037 -0.078 0.000 0.623 674 A CB -0.686 18.277 19.000 -0.062 0.000 0.818 674 A HN 0.419 nan 8.150 nan 0.000 0.443 675 A N -0.200 122.483 122.820 -0.229 0.000 1.898 675 A HA -0.037 4.303 4.320 0.033 0.000 0.216 675 A C 2.102 179.255 177.584 -0.718 0.000 1.181 675 A CA 1.412 53.156 52.037 -0.488 0.000 0.620 675 A CB -0.589 18.198 19.000 -0.356 0.000 0.819 675 A HN 0.482 nan 8.150 nan 0.000 0.442 676 I N -0.100 120.230 120.570 -0.400 0.000 2.163 676 I HA -0.325 3.865 4.170 0.033 0.000 0.243 676 I C 2.974 178.969 176.117 -0.204 0.000 1.085 676 I CA 1.190 62.297 61.300 -0.322 0.000 1.347 676 I CB -0.289 37.449 38.000 -0.436 0.000 1.044 676 I HN 0.363 nan 8.210 nan 0.000 0.408 677 A N 0.573 123.315 122.820 -0.131 0.000 1.877 677 A HA -0.179 4.161 4.320 0.033 0.000 0.216 677 A C 2.545 180.103 177.584 -0.043 0.000 1.186 677 A CA 1.909 53.931 52.037 -0.026 0.000 0.620 677 A CB -0.953 18.064 19.000 0.028 0.000 0.822 677 A HN 0.435 nan 8.150 nan 0.000 0.443 678 A N -0.481 122.270 122.820 -0.115 0.000 1.883 678 A HA -0.223 4.117 4.320 0.033 0.000 0.217 678 A C 1.934 179.544 177.584 0.042 0.000 1.186 678 A CA 1.762 53.761 52.037 -0.064 0.000 0.624 678 A CB -1.126 17.808 19.000 -0.110 0.000 0.822 678 A HN 0.781 nan 8.150 nan 0.000 0.444 679 H N -0.593 118.452 119.070 -0.041 0.000 2.462 679 H HA -0.027 4.549 4.556 0.034 0.000 0.292 679 H C 1.779 177.088 175.328 -0.033 0.000 1.049 679 H CA 0.900 56.923 56.048 -0.043 0.000 1.334 679 H CB 0.059 29.788 29.762 -0.054 0.000 1.404 679 H HN 0.638 nan 8.280 nan 0.000 0.544 680 E N 0.867 121.117 120.200 0.083 0.000 2.347 680 E HA -0.112 4.258 4.350 0.033 0.000 0.196 680 E C 1.263 177.889 176.600 0.042 0.000 1.008 680 E CA 0.474 56.904 56.400 0.050 0.000 0.852 680 E CB 0.134 29.859 29.700 0.040 0.000 0.783 680 E HN 0.588 nan 8.360 nan 0.000 0.505 681 Q N -0.380 119.445 119.800 0.042 0.000 2.220 681 Q HA 0.132 4.492 4.340 0.033 0.000 0.205 681 Q C 0.504 176.518 176.000 0.023 0.000 0.865 681 Q CA 0.225 56.045 55.803 0.028 0.000 0.960 681 Q CB 1.219 29.970 28.738 0.022 0.000 1.097 681 Q HN 0.352 nan 8.270 nan 0.000 0.493 682 G N 1.422 110.242 108.800 0.033 0.000 2.176 682 G HA2 -0.263 3.717 3.960 0.033 0.000 0.252 682 G HA3 -0.263 3.717 3.960 0.033 0.000 0.252 682 G C -0.214 174.692 174.900 0.010 0.000 1.024 682 G CA 0.103 45.212 45.100 0.014 0.000 0.755 682 G HN 0.251 nan 8.290 nan 0.000 0.507 683 L N 0.755 122.001 121.223 0.040 0.000 2.362 683 L HA 0.595 4.955 4.340 0.033 0.000 0.271 683 L C -1.922 174.984 176.870 0.061 0.000 1.002 683 L CA -2.594 52.255 54.840 0.014 0.000 0.818 683 L CB 2.527 44.576 42.059 -0.017 0.000 1.298 683 L HN -0.081 nan 8.230 nan 0.000 0.420 684 P HA 0.125 nan 4.420 nan 0.000 0.279 684 P C -0.899 176.378 177.300 -0.038 0.000 1.239 684 P CA -0.528 62.581 63.100 0.015 0.000 0.789 684 P CB 1.501 33.173 31.700 -0.046 0.000 0.933 685 L N 4.391 125.620 121.223 0.010 0.000 2.331 685 L HA 0.271 4.631 4.340 0.033 0.000 0.278 685 L C -0.286 176.545 176.870 -0.065 0.000 1.106 685 L CA -0.055 54.749 54.840 -0.060 0.000 0.824 685 L CB -0.205 41.822 42.059 -0.054 0.000 1.142 685 L HN 0.194 nan 8.230 nan 0.000 0.443 686 I N 4.733 125.237 120.570 -0.111 0.000 2.433 686 I HA 0.836 5.026 4.170 0.033 0.000 0.292 686 I C 0.544 176.704 176.117 0.072 0.000 1.001 686 I CA -0.404 60.875 61.300 -0.035 0.000 1.119 686 I CB 0.585 38.523 38.000 -0.102 0.000 1.289 686 I HN 0.706 nan 8.210 nan 0.000 0.438 687 G N 4.689 113.538 108.800 0.082 0.000 2.427 687 G HA2 0.158 4.138 3.960 0.033 0.000 0.306 687 G HA3 0.158 4.138 3.960 0.033 0.000 0.306 687 G C -1.295 173.640 174.900 0.058 0.000 1.280 687 G CA -0.649 44.500 45.100 0.082 0.000 0.837 687 G HN 0.599 nan 8.290 nan 0.000 0.482 688 N N 0.581 119.307 118.700 0.043 0.000 2.696 688 N HA 0.291 5.051 4.740 0.033 0.000 0.308 688 N C -0.361 175.162 175.510 0.023 0.000 1.915 688 N CA -0.104 52.965 53.050 0.032 0.000 0.906 688 N CB 0.075 38.578 38.487 0.027 0.000 1.284 688 N HN 0.741 nan 8.380 nan 0.000 0.488 689 Q N -0.671 119.141 119.800 0.021 0.000 2.721 689 Q HA 0.396 4.755 4.340 0.033 0.000 0.282 689 Q C -3.300 172.708 176.000 0.015 0.000 0.932 689 Q CA -1.588 54.224 55.803 0.016 0.000 0.816 689 Q CB 0.895 29.641 28.738 0.013 0.000 1.506 689 Q HN -0.026 nan 8.270 nan 0.000 0.399 690 P HA 0.117 nan 4.420 nan 0.000 0.264 690 P C 0.615 177.922 177.300 0.011 0.000 1.183 690 P CA 2.160 65.266 63.100 0.012 0.000 0.763 690 P CB 0.362 32.068 31.700 0.010 0.000 0.807 691 G N 0.707 109.515 108.800 0.013 0.000 2.213 691 G HA2 -0.196 3.784 3.960 0.033 0.000 0.226 691 G HA3 -0.196 3.784 3.960 0.033 0.000 0.226 691 G C 0.184 175.093 174.900 0.014 0.000 0.992 691 G CA 0.063 45.170 45.100 0.012 0.000 0.632 691 G HN 0.704 nan 8.290 nan 0.000 0.511 692 V N -1.626 118.297 119.914 0.016 0.000 3.214 692 V HA 0.722 4.862 4.120 0.033 0.000 0.306 692 V C 1.132 177.247 176.094 0.036 0.000 1.078 692 V CA 0.478 62.790 62.300 0.020 0.000 1.077 692 V CB 1.349 33.182 31.823 0.016 0.000 1.121 692 V HN 0.013 nan 8.190 nan 0.000 0.468 693 D N 0.504 120.933 120.400 0.047 0.000 2.162 693 D HA 0.098 4.758 4.640 0.033 0.000 0.205 693 D C 0.399 176.707 176.300 0.013 0.000 0.964 693 D CA 1.243 55.267 54.000 0.041 0.000 0.847 693 D CB 0.357 41.191 40.800 0.056 0.000 0.988 693 D HN 0.823 nan 8.370 nan 0.000 0.480 694 E N 0.914 121.119 120.200 0.008 0.000 2.199 694 E HA 0.267 4.637 4.350 0.033 0.000 0.265 694 E C -0.655 175.961 176.600 0.026 0.000 0.882 694 E CA -0.429 55.977 56.400 0.010 0.000 0.759 694 E CB 2.213 31.912 29.700 -0.002 0.000 1.148 694 E HN 0.012 nan 8.360 nan 0.000 0.412 695 E N 1.925 122.143 120.200 0.031 0.000 2.197 695 E HA 0.307 4.677 4.350 0.033 0.000 0.281 695 E C -0.519 176.111 176.600 0.051 0.000 0.995 695 E CA -0.701 55.723 56.400 0.039 0.000 0.808 695 E CB 1.918 31.636 29.700 0.029 0.000 1.093 695 E HN 0.244 nan 8.360 nan 0.000 0.394 696 V N 1.117 121.068 119.914 0.061 0.000 2.444 696 V HA 0.370 4.510 4.120 0.033 0.000 0.294 696 V C 0.714 176.835 176.094 0.044 0.000 1.022 696 V CA -0.989 61.350 62.300 0.065 0.000 0.850 696 V CB 1.616 33.496 31.823 0.095 0.000 0.992 696 V HN 0.527 nan 8.190 nan 0.000 0.426 697 R N 3.934 124.453 120.500 0.032 0.000 2.148 697 R HA 0.090 4.450 4.340 0.033 0.000 0.223 697 R C 0.488 176.793 176.300 0.009 0.000 1.088 697 R CA 1.810 57.922 56.100 0.019 0.000 0.985 697 R CB -0.432 29.875 30.300 0.013 0.000 0.880 697 R HN 1.053 nan 8.270 nan 0.000 0.451 698 N N -4.435 114.269 118.700 0.007 0.000 2.934 698 N HA 0.050 4.810 4.740 0.033 0.000 0.253 698 N C 0.160 175.657 175.510 -0.021 0.000 1.466 698 N CA -0.134 52.908 53.050 -0.012 0.000 0.858 698 N CB 0.429 38.904 38.487 -0.020 0.000 1.459 698 N HN -0.127 nan 8.380 nan 0.000 0.532 699 T N -3.722 110.800 114.554 -0.053 0.000 2.915 699 T HA -0.105 4.265 4.350 0.033 0.000 0.269 699 T C 1.645 176.309 174.700 -0.061 0.000 1.071 699 T CA 1.585 63.635 62.100 -0.083 0.000 1.132 699 T CB -0.553 68.237 68.868 -0.131 0.000 0.878 699 T HN 0.404 nan 8.240 nan 0.000 0.479 700 S N 1.146 116.821 115.700 -0.041 0.000 2.353 700 S HA 0.025 4.515 4.470 0.033 0.000 0.222 700 S C 1.932 176.544 174.600 0.020 0.000 1.035 700 S CA 1.249 59.436 58.200 -0.022 0.000 1.025 700 S CB -0.627 62.555 63.200 -0.030 0.000 0.902 700 S HN 0.557 nan 8.310 nan 0.000 0.440 701 L N 0.882 122.123 121.223 0.030 0.000 2.127 701 L HA -0.125 4.235 4.340 0.033 0.000 0.211 701 L C 2.732 179.669 176.870 0.112 0.000 1.089 701 L CA 1.165 56.057 54.840 0.087 0.000 0.757 701 L CB -0.580 41.520 42.059 0.068 0.000 0.899 701 L HN 0.367 nan 8.230 nan 0.000 0.434 702 A N -0.072 122.786 122.820 0.062 0.000 1.898 702 A HA -0.111 4.229 4.320 0.033 0.000 0.216 702 A C 2.539 180.151 177.584 0.046 0.000 1.181 702 A CA 1.538 53.617 52.037 0.070 0.000 0.620 702 A CB -0.609 18.376 19.000 -0.024 0.000 0.819 702 A HN 0.382 nan 8.150 nan 0.000 0.442 703 A N -0.850 121.975 122.820 0.008 0.000 1.933 703 A HA -0.156 4.184 4.320 0.033 0.000 0.218 703 A C 2.020 179.649 177.584 0.075 0.000 1.175 703 A CA 2.092 54.135 52.037 0.010 0.000 0.628 703 A CB -0.841 18.151 19.000 -0.014 0.000 0.814 703 A HN 0.762 nan 8.150 nan 0.000 0.444 704 H N -0.460 118.613 119.070 0.005 0.000 2.353 704 H HA -0.088 4.488 4.556 0.033 0.000 0.300 704 H C 1.755 177.102 175.328 0.031 0.000 1.090 704 H CA 1.777 57.833 56.048 0.014 0.000 1.327 704 H CB -0.343 29.425 29.762 0.009 0.000 1.383 704 H HN 0.295 nan 8.280 nan 0.000 0.508 705 L N 0.339 121.539 121.223 -0.038 0.000 2.012 705 L HA -0.122 4.238 4.340 0.033 0.000 0.210 705 L C 2.292 179.147 176.870 -0.024 0.000 1.073 705 L CA 1.692 56.490 54.840 -0.070 0.000 0.748 705 L CB -0.818 41.276 42.059 0.058 0.000 0.891 705 L HN 0.462 nan 8.230 nan 0.000 0.431 706 I N -0.693 119.914 120.570 0.062 0.000 2.194 706 I HA -0.388 3.802 4.170 0.033 0.000 0.246 706 I C 2.553 178.679 176.117 0.015 0.000 1.093 706 I CA 1.685 63.032 61.300 0.078 0.000 1.355 706 I CB -0.397 37.663 38.000 0.100 0.000 1.046 706 I HN 0.455 nan 8.210 nan 0.000 0.413 707 Q N -0.088 119.703 119.800 -0.014 0.000 2.084 707 Q HA -0.200 4.160 4.340 0.033 0.000 0.202 707 Q C 2.273 178.237 176.000 -0.060 0.000 0.978 707 Q CA 2.209 57.999 55.803 -0.022 0.000 0.844 707 Q CB -0.402 28.340 28.738 0.007 0.000 0.898 707 Q HN 0.658 nan 8.270 nan 0.000 0.426 708 T N -3.305 111.162 114.554 -0.145 0.000 2.985 708 T HA 0.140 4.510 4.350 0.033 0.000 0.266 708 T C 1.604 176.258 174.700 -0.076 0.000 1.076 708 T CA 1.019 63.034 62.100 -0.141 0.000 1.135 708 T CB 0.156 68.873 68.868 -0.251 0.000 0.890 708 T HN 0.514 nan 8.240 nan 0.000 0.480 709 G N 1.244 110.010 108.800 -0.057 0.000 2.579 709 G HA2 -0.240 3.740 3.960 0.033 0.000 0.222 709 G HA3 -0.240 3.740 3.960 0.033 0.000 0.222 709 G C 0.477 175.356 174.900 -0.035 0.000 1.201 709 G CA 0.803 45.885 45.100 -0.030 0.000 0.710 709 G HN 1.414 nan 8.290 nan 0.000 0.516 710 T N -1.720 112.805 114.554 -0.048 0.000 2.865 710 T HA 0.702 5.072 4.350 0.033 0.000 0.294 710 T C -0.481 174.189 174.700 -0.050 0.000 1.119 710 T CA -0.180 61.894 62.100 -0.042 0.000 1.007 710 T CB 2.401 71.249 68.868 -0.034 0.000 1.225 710 T HN 1.245 nan 8.240 nan 0.000 0.515 711 L N 2.330 123.533 121.223 -0.034 0.000 2.410 711 L HA 0.468 4.828 4.340 0.033 0.000 0.273 711 L C -2.290 174.570 176.870 -0.018 0.000 1.144 711 L CA -1.336 53.490 54.840 -0.023 0.000 0.863 711 L CB -0.344 41.709 42.059 -0.010 0.000 1.140 711 L HN 0.533 nan 8.230 nan 0.000 0.463 712 P HA 0.069 nan 4.420 nan 0.000 0.266 712 P C -1.145 176.158 177.300 0.005 0.000 1.193 712 P CA -0.126 62.976 63.100 0.003 0.000 0.770 712 P CB 0.516 32.231 31.700 0.025 0.000 0.836 713 V N 3.692 123.607 119.914 0.003 0.000 2.483 713 V HA 0.239 4.379 4.120 0.033 0.000 0.295 713 V C 0.111 176.207 176.094 0.005 0.000 1.035 713 V CA -0.383 61.917 62.300 0.001 0.000 0.896 713 V CB 1.426 33.246 31.823 -0.004 0.000 0.986 713 V HN 0.468 nan 8.190 nan 0.000 0.447 714 Q N 4.240 124.043 119.800 0.004 0.000 2.333 714 Q HA 0.574 4.934 4.340 0.033 0.000 0.265 714 Q C -0.591 175.410 176.000 0.002 0.000 0.989 714 Q CA -0.525 55.281 55.803 0.005 0.000 0.842 714 Q CB 2.570 31.311 28.738 0.006 0.000 1.262 714 Q HN 0.578 nan 8.270 nan 0.000 0.451 715 R N 1.596 122.097 120.500 0.002 0.000 2.476 715 R HA 0.700 5.060 4.340 0.033 0.000 0.305 715 R C -1.405 174.896 176.300 0.001 0.000 0.965 715 R CA -0.079 56.021 56.100 0.001 0.000 0.867 715 R CB 1.292 31.592 30.300 -0.001 0.000 1.176 715 R HN 0.720 nan 8.270 nan 0.000 0.447 716 A N 0.000 122.820 122.820 0.001 0.000 2.254 716 A HA 0.000 4.340 4.320 0.033 0.000 0.244 716 A CA 0.000 52.037 52.037 0.001 0.000 0.836 716 A CB 0.000 19.000 19.000 0.001 0.000 0.831 716 A HN 0.000 nan 8.150 nan 0.000 0.486