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_H 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 3.960 3.960 -0.000 0.000 0.244 514 G C 0.000 174.929 174.900 0.049 0.000 0.946 514 G CA 0.000 45.115 45.100 0.026 0.000 0.502 515 K N -0.094 120.341 120.400 0.060 0.000 2.182 515 K HA 0.464 4.784 4.320 -0.000 0.000 0.262 515 K C -0.625 176.050 176.600 0.125 0.000 0.957 515 K CA -0.725 55.618 56.287 0.093 0.000 0.842 515 K CB 2.466 35.011 32.500 0.075 0.000 1.099 515 K HN 0.412 nan 8.250 nan 0.000 0.438 516 F N 2.168 122.152 119.950 0.056 0.000 2.548 516 F HA -0.147 4.380 4.527 -0.000 0.000 0.403 516 F C 0.252 176.101 175.800 0.081 0.000 1.004 516 F CA 1.095 59.143 58.000 0.080 0.000 1.177 516 F CB 0.389 39.429 39.000 0.068 0.000 0.974 516 F HN 0.294 nan 8.300 nan 0.000 0.541 517 S N 6.223 121.498 115.700 -0.709 0.000 2.745 517 S HA 0.314 4.784 4.470 -0.000 0.000 0.283 517 S C 0.704 174.881 174.600 -0.704 0.000 1.170 517 S CA -0.932 56.980 58.200 -0.481 0.000 1.119 517 S CB 0.793 63.890 63.200 -0.172 0.000 1.035 517 S HN 0.855 nan 8.310 nan 0.000 0.483 518 R N 4.254 124.397 120.500 -0.596 0.000 2.096 518 R HA -0.049 4.291 4.340 -0.000 0.000 0.240 518 R C 2.170 178.321 176.300 -0.247 0.000 1.139 518 R CA 2.589 58.496 56.100 -0.322 0.000 0.952 518 R CB -0.900 29.380 30.300 -0.034 0.000 0.854 518 R HN 0.719 nan 8.270 nan 0.000 0.436 519 A N 0.343 123.059 122.820 -0.174 0.000 1.908 519 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 519 A C 2.075 179.568 177.584 -0.152 0.000 1.181 519 A CA 1.601 53.559 52.037 -0.131 0.000 0.627 519 A CB -0.797 18.156 19.000 -0.078 0.000 0.818 519 A HN 0.373 nan 8.150 nan 0.000 0.445 520 L N 0.105 121.239 121.223 -0.148 0.000 2.012 520 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 520 L C 2.331 179.025 176.870 -0.294 0.000 1.073 520 L CA 2.725 57.516 54.840 -0.081 0.000 0.748 520 L CB -0.695 41.413 42.059 0.081 0.000 0.891 520 L HN 0.501 nan 8.230 nan 0.000 0.431 521 K N -0.716 119.280 120.400 -0.673 0.000 2.034 521 K HA -0.251 4.069 4.320 -0.000 0.000 0.214 521 K C 1.877 178.041 176.600 -0.726 0.000 1.051 521 K CA 2.100 57.545 56.287 -1.404 0.000 0.931 521 K CB -0.157 31.737 32.500 -1.010 0.000 0.715 521 K HN 0.411 nan 8.250 nan 0.000 0.446 522 N N 0.460 118.926 118.700 -0.390 0.000 2.216 522 N HA -0.107 4.633 4.740 -0.000 0.000 0.183 522 N C 1.795 177.205 175.510 -0.168 0.000 1.017 522 N CA 0.829 53.743 53.050 -0.227 0.000 0.861 522 N CB -0.258 38.142 38.487 -0.145 0.000 0.986 522 N HN 0.230 nan 8.380 nan 0.000 0.428 523 R N 0.684 121.093 120.500 -0.152 0.000 2.082 523 R HA 0.010 4.350 4.340 -0.000 0.000 0.234 523 R C 2.072 178.336 176.300 -0.059 0.000 1.136 523 R CA 1.097 57.148 56.100 -0.083 0.000 0.935 523 R CB -0.283 29.985 30.300 -0.053 0.000 0.842 523 R HN 0.176 nan 8.270 nan 0.000 0.430 524 L N 0.084 121.268 121.223 -0.064 0.000 2.109 524 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 524 L C 2.073 178.952 176.870 0.016 0.000 1.086 524 L CA 1.291 56.158 54.840 0.045 0.000 0.760 524 L CB -0.368 41.822 42.059 0.217 0.000 0.910 524 L HN 0.299 nan 8.230 nan 0.000 0.437 525 E N -0.057 120.081 120.200 -0.104 0.000 2.347 525 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 525 E C 2.182 178.769 176.600 -0.022 0.000 1.008 525 E CA 1.104 57.466 56.400 -0.063 0.000 0.852 525 E CB 0.038 29.660 29.700 -0.129 0.000 0.783 525 E HN 0.482 nan 8.360 nan 0.000 0.505 526 S N 0.635 116.313 115.700 -0.037 0.000 2.469 526 S HA -0.061 4.409 4.470 -0.000 0.000 0.238 526 S C 1.960 176.561 174.600 0.001 0.000 0.998 526 S CA 0.790 58.977 58.200 -0.021 0.000 0.957 526 S CB 0.048 63.226 63.200 -0.037 0.000 0.764 526 S HN 0.240 nan 8.310 nan 0.000 0.514 527 A N 1.261 124.093 122.820 0.020 0.000 2.251 527 A HA 0.275 4.595 4.320 -0.000 0.000 0.209 527 A C 0.652 178.338 177.584 0.170 0.000 1.187 527 A CA -0.504 51.553 52.037 0.034 0.000 0.823 527 A CB -0.578 18.406 19.000 -0.026 0.000 0.846 527 A HN 0.646 nan 8.150 nan 0.000 0.486 528 N N 0.058 118.856 118.700 0.162 0.000 2.441 528 N HA 0.361 5.101 4.740 -0.000 0.000 0.251 528 N C -0.650 175.009 175.510 0.249 0.000 1.242 528 N CA 0.835 54.003 53.050 0.196 0.000 0.898 528 N CB 0.240 38.774 38.487 0.079 0.000 1.100 528 N HN 0.602 nan 8.380 nan 0.000 0.443 529 Y N -2.445 117.870 120.300 0.025 0.000 2.705 529 Y HA 0.317 4.867 4.550 -0.000 0.000 0.332 529 Y C -0.582 175.329 175.900 0.018 0.000 1.221 529 Y CA -1.247 56.861 58.100 0.014 0.000 1.059 529 Y CB 0.823 39.289 38.460 0.009 0.000 1.298 529 Y HN 0.535 nan 8.280 nan 0.000 0.459 530 E N 0.528 120.765 120.200 0.061 0.000 2.252 530 E HA -0.258 4.092 4.350 -0.000 0.000 0.218 530 E C -0.514 176.035 176.600 -0.086 0.000 1.253 530 E CA 1.073 57.456 56.400 -0.028 0.000 0.705 530 E CB -0.457 29.208 29.700 -0.057 0.000 1.172 530 E HN 0.620 nan 8.360 nan 0.000 0.369 531 E N 0.801 120.975 120.200 -0.044 0.000 2.413 531 E HA 0.225 4.575 4.350 -0.000 0.000 0.263 531 E C -0.708 175.873 176.600 -0.033 0.000 1.015 531 E CA 0.143 56.519 56.400 -0.040 0.000 0.916 531 E CB 1.246 30.935 29.700 -0.018 0.000 0.947 531 E HN 0.091 nan 8.360 nan 0.000 0.440 532 V N 3.306 123.196 119.914 -0.039 0.000 2.777 532 V HA 0.318 4.438 4.120 -0.000 0.000 0.306 532 V C -1.190 174.881 176.094 -0.040 0.000 1.112 532 V CA -0.742 61.535 62.300 -0.038 0.000 0.917 532 V CB 1.889 33.684 31.823 -0.048 0.000 1.018 532 V HN 0.894 nan 8.190 nan 0.000 0.426 533 E N 5.001 125.181 120.200 -0.033 0.000 2.283 533 E HA 0.613 4.963 4.350 -0.000 0.000 0.278 533 E C -1.264 175.308 176.600 -0.046 0.000 1.027 533 E CA -0.497 55.884 56.400 -0.033 0.000 0.843 533 E CB 1.282 30.969 29.700 -0.021 0.000 1.062 533 E HN 0.755 nan 8.360 nan 0.000 0.401 534 L N 5.735 126.925 121.223 -0.054 0.000 2.341 534 L HA 0.541 4.881 4.340 -0.000 0.000 0.267 534 L C -2.080 174.760 176.870 -0.049 0.000 1.009 534 L CA -2.484 52.312 54.840 -0.074 0.000 0.819 534 L CB 1.850 43.836 42.059 -0.122 0.000 1.323 534 L HN 0.540 nan 8.230 nan 0.000 0.425 535 P HA 0.088 nan 4.420 nan 0.000 0.271 535 P C -2.669 174.620 177.300 -0.019 0.000 1.238 535 P CA -1.076 62.010 63.100 -0.023 0.000 0.794 535 P CB -0.707 30.983 31.700 -0.015 0.000 0.959 536 P HA 0.191 nan 4.420 nan 0.000 0.271 536 P C -2.118 175.192 177.300 0.017 0.000 1.216 536 P CA -0.852 62.252 63.100 0.008 0.000 0.771 536 P CB -1.154 30.555 31.700 0.014 0.000 0.864 537 P HA 0.021 nan 4.420 nan 0.000 0.271 537 P C 0.847 178.184 177.300 0.061 0.000 1.216 537 P CA 0.015 63.146 63.100 0.051 0.000 0.776 537 P CB 0.486 32.228 31.700 0.071 0.000 0.881 538 S N 2.252 117.994 115.700 0.071 0.000 2.400 538 S HA -0.148 4.322 4.470 -0.000 0.000 0.232 538 S C 0.696 175.340 174.600 0.072 0.000 1.025 538 S CA 0.908 59.147 58.200 0.064 0.000 0.993 538 S CB -0.640 62.599 63.200 0.064 0.000 0.808 538 S HN 0.715 nan 8.310 nan 0.000 0.478 539 K N -1.159 119.299 120.400 0.097 0.000 2.548 539 K HA 0.749 5.069 4.320 -0.000 0.000 0.282 539 K C -0.377 176.297 176.600 0.125 0.000 1.006 539 K CA -0.810 55.538 56.287 0.102 0.000 0.892 539 K CB 1.366 33.930 32.500 0.108 0.000 1.499 539 K HN 0.229 nan 8.250 nan 0.000 0.433 540 G N -0.233 108.629 108.800 0.103 0.000 2.428 540 G HA2 0.504 4.464 3.960 -0.000 0.000 0.304 540 G HA3 0.504 4.464 3.960 -0.000 0.000 0.304 540 G C -2.023 172.925 174.900 0.079 0.000 1.303 540 G CA -0.273 44.888 45.100 0.102 0.000 0.825 540 G HN 0.682 nan 8.290 nan 0.000 0.484 541 V N -0.393 119.570 119.914 0.082 0.000 3.077 541 V HA 0.671 4.791 4.120 -0.000 0.000 0.299 541 V C -1.342 174.829 176.094 0.129 0.000 1.276 541 V CA -0.766 61.602 62.300 0.114 0.000 0.993 541 V CB 1.970 33.819 31.823 0.043 0.000 1.076 541 V HN 0.769 nan 8.190 nan 0.000 0.434 542 I N 5.826 126.504 120.570 0.180 0.000 2.441 542 I HA 0.754 4.924 4.170 -0.000 0.000 0.295 542 I C -0.452 175.757 176.117 0.153 0.000 0.994 542 I CA -0.919 60.459 61.300 0.131 0.000 1.144 542 I CB 1.895 39.949 38.000 0.090 0.000 1.314 542 I HN 0.546 nan 8.210 nan 0.000 0.445 543 V N 3.734 123.709 119.914 0.102 0.000 2.962 543 V HA 0.754 4.874 4.120 -0.000 0.000 0.313 543 V C -2.901 173.220 176.094 0.045 0.000 1.099 543 V CA -2.300 60.052 62.300 0.087 0.000 0.971 543 V CB 1.976 33.844 31.823 0.076 0.000 1.028 543 V HN 0.486 nan 8.190 nan 0.000 0.430 544 P HA 0.583 nan 4.420 nan 0.000 0.290 544 P C -1.030 176.247 177.300 -0.038 0.000 1.275 544 P CA -0.540 62.559 63.100 -0.002 0.000 0.841 544 P CB 1.903 33.593 31.700 -0.017 0.000 1.042 545 V N 2.659 122.532 119.914 -0.068 0.000 2.680 545 V HA 0.377 4.497 4.120 -0.000 0.000 0.309 545 V C 0.007 175.906 176.094 -0.324 0.000 1.052 545 V CA -0.833 61.346 62.300 -0.202 0.000 0.908 545 V CB 2.393 34.074 31.823 -0.237 0.000 1.001 545 V HN 0.249 nan 8.190 nan 0.000 0.431 546 V N 3.833 123.510 119.914 -0.396 0.000 2.435 546 V HA 0.494 4.614 4.120 -0.000 0.000 0.290 546 V C -0.479 175.234 176.094 -0.635 0.000 1.030 546 V CA -0.664 61.395 62.300 -0.401 0.000 0.881 546 V CB 1.356 33.064 31.823 -0.192 0.000 0.983 546 V HN 0.826 nan 8.190 nan 0.000 0.445 547 H N 2.985 121.780 119.070 -0.459 0.000 2.459 547 H HA 0.688 5.244 4.556 -0.000 0.000 0.332 547 H C 0.026 175.133 175.328 -0.368 0.000 1.094 547 H CA -0.288 55.453 56.048 -0.511 0.000 1.224 547 H CB 2.246 31.429 29.762 -0.964 0.000 1.449 547 H HN 0.795 nan 8.280 nan 0.000 0.484 548 T N -0.693 113.810 114.554 -0.085 0.000 2.865 548 T HA 0.582 4.932 4.350 -0.000 0.000 0.294 548 T C -0.724 173.991 174.700 0.025 0.000 1.119 548 T CA -0.976 61.113 62.100 -0.018 0.000 1.007 548 T CB 1.897 70.746 68.868 -0.030 0.000 1.225 548 T HN 0.356 nan 8.240 nan 0.000 0.515 549 V N 0.534 120.473 119.914 0.042 0.000 2.851 549 V HA 0.681 4.801 4.120 -0.000 0.000 0.307 549 V C 1.102 177.215 176.094 0.032 0.000 1.129 549 V CA 0.166 62.493 62.300 0.045 0.000 0.932 549 V CB 1.511 33.380 31.823 0.077 0.000 1.024 549 V HN 1.338 nan 8.190 nan 0.000 0.426 550 K N 2.635 123.048 120.400 0.022 0.000 2.160 550 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 550 K C 1.768 178.381 176.600 0.021 0.000 1.047 550 K CA 2.491 58.788 56.287 0.017 0.000 0.930 550 K CB -1.016 31.491 32.500 0.012 0.000 0.720 550 K HN 1.445 nan 8.250 nan 0.000 0.450 551 S N -1.113 114.605 115.700 0.029 0.000 2.603 551 S HA 0.466 4.936 4.470 -0.000 0.000 0.220 551 S C 1.095 175.712 174.600 0.028 0.000 0.967 551 S CA 0.327 58.543 58.200 0.028 0.000 0.920 551 S CB 0.087 63.306 63.200 0.033 0.000 0.773 551 S HN 0.878 nan 8.310 nan 0.000 0.529 552 A N 2.837 125.676 122.820 0.032 0.000 3.204 552 A HA 0.575 4.895 4.320 -0.000 0.000 0.327 552 A C -2.714 174.885 177.584 0.026 0.000 0.998 552 A CA -1.641 50.414 52.037 0.030 0.000 0.891 552 A CB 0.279 19.304 19.000 0.041 0.000 1.061 552 A HN 0.368 nan 8.150 nan 0.000 0.478 553 P HA 0.254 nan 4.420 nan 0.000 0.269 553 P C 1.048 178.358 177.300 0.015 0.000 1.209 553 P CA 1.608 64.717 63.100 0.015 0.000 0.776 553 P CB 0.953 32.659 31.700 0.011 0.000 0.876 554 G N 1.255 110.064 108.800 0.014 0.000 2.189 554 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.267 554 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.267 554 G C -0.071 174.842 174.900 0.022 0.000 0.975 554 G CA 0.123 45.233 45.100 0.016 0.000 0.644 554 G HN 0.634 nan 8.290 nan 0.000 0.537 555 E N 0.024 120.238 120.200 0.023 0.000 2.191 555 E HA 0.738 5.088 4.350 -0.000 0.000 0.274 555 E C 0.159 176.784 176.600 0.042 0.000 0.948 555 E CA -0.032 56.384 56.400 0.027 0.000 0.802 555 E CB 1.905 31.619 29.700 0.024 0.000 1.137 555 E HN 0.840 nan 8.360 nan 0.000 0.397 556 A N 2.130 124.981 122.820 0.052 0.000 2.602 556 A HA 0.803 5.123 4.320 -0.000 0.000 0.290 556 A C -1.671 176.001 177.584 0.146 0.000 1.114 556 A CA -0.768 51.303 52.037 0.058 0.000 0.683 556 A CB 1.031 20.039 19.000 0.013 0.000 1.281 556 A HN 0.582 nan 8.150 nan 0.000 0.416 557 F N -1.485 118.502 119.950 0.061 0.000 2.668 557 F HA 0.830 5.357 4.527 -0.000 0.000 0.309 557 F C 0.000 175.947 175.800 0.245 0.000 1.117 557 F CA -0.456 57.631 58.000 0.146 0.000 0.951 557 F CB 1.082 40.092 39.000 0.016 0.000 1.323 557 F HN 0.971 nan 8.300 nan 0.000 0.451 558 G N 0.284 109.298 108.800 0.357 0.000 2.441 558 G HA2 0.650 4.610 3.960 -0.000 0.000 0.334 558 G HA3 0.650 4.610 3.960 -0.000 0.000 0.334 558 G C -1.384 173.721 174.900 0.341 0.000 1.161 558 G CA -0.368 44.855 45.100 0.204 0.000 0.935 558 G HN 1.266 nan 8.290 nan 0.000 0.488 559 S N -0.423 115.435 115.700 0.263 0.000 2.705 559 S HA 0.768 5.238 4.470 -0.000 0.000 0.280 559 S C -1.050 173.640 174.600 0.151 0.000 1.174 559 S CA -0.893 57.467 58.200 0.267 0.000 0.823 559 S CB 1.280 64.722 63.200 0.403 0.000 1.162 559 S HN 0.553 nan 8.310 nan 0.000 0.487 560 L N 0.823 122.121 121.223 0.124 0.000 2.342 560 L HA 0.871 5.211 4.340 -0.000 0.000 0.271 560 L C -0.121 176.799 176.870 0.083 0.000 1.008 560 L CA -1.021 53.867 54.840 0.081 0.000 0.818 560 L CB 1.889 43.986 42.059 0.063 0.000 1.296 560 L HN 0.977 nan 8.230 nan 0.000 0.427 561 A N 3.126 125.987 122.820 0.068 0.000 2.365 561 A HA 0.758 5.077 4.320 -0.000 0.000 0.318 561 A C -1.098 176.526 177.584 0.068 0.000 1.091 561 A CA -0.469 51.609 52.037 0.067 0.000 0.763 561 A CB 1.562 20.598 19.000 0.059 0.000 1.248 561 A HN 0.711 nan 8.150 nan 0.000 0.442 562 I N 2.421 123.033 120.570 0.069 0.000 2.441 562 I HA 0.586 4.756 4.170 -0.000 0.000 0.295 562 I C -1.211 174.961 176.117 0.092 0.000 0.994 562 I CA -1.156 60.190 61.300 0.076 0.000 1.144 562 I CB 1.097 39.137 38.000 0.067 0.000 1.314 562 I HN 0.566 nan 8.210 nan 0.000 0.445 563 I N 8.647 129.274 120.570 0.096 0.000 2.330 563 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 563 I C -0.320 175.901 176.117 0.173 0.000 1.001 563 I CA -0.520 60.852 61.300 0.120 0.000 1.193 563 I CB 1.171 39.200 38.000 0.048 0.000 1.345 563 I HN 0.456 nan 8.210 nan 0.000 0.461 564 I N 4.101 124.839 120.570 0.280 0.000 2.785 564 I HA 0.697 4.867 4.170 -0.000 0.000 0.302 564 I C -2.824 173.570 176.117 0.462 0.000 1.069 564 I CA -2.856 58.635 61.300 0.318 0.000 1.045 564 I CB 2.177 40.294 38.000 0.195 0.000 1.236 564 I HN 0.166 nan 8.210 nan 0.000 0.429 565 P HA 0.310 nan 4.420 nan 0.000 0.265 565 P C 0.166 177.572 177.300 0.178 0.000 1.193 565 P CA 0.956 64.133 63.100 0.129 0.000 0.765 565 P CB 0.444 32.190 31.700 0.077 0.000 0.823 566 G N 2.409 111.206 108.800 -0.006 0.000 2.603 566 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.686 566 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.686 566 G C -1.354 173.470 174.900 -0.126 0.000 1.286 566 G CA -0.839 44.199 45.100 -0.102 0.000 0.871 566 G HN 0.474 nan 8.290 nan 0.000 0.568 567 E N 0.195 120.167 120.200 -0.381 0.000 2.063 567 E HA 0.457 4.807 4.350 -0.000 0.000 0.265 567 E C -1.050 175.130 176.600 -0.700 0.000 0.919 567 E CA -0.388 55.864 56.400 -0.247 0.000 0.756 567 E CB 0.928 30.622 29.700 -0.011 0.000 1.120 567 E HN 0.431 nan 8.360 nan 0.000 0.414 568 Y N 2.481 122.697 120.300 -0.141 0.000 2.669 568 Y HA 0.178 4.728 4.550 0.001 0.000 0.302 568 Y C -1.533 174.194 175.900 -0.289 0.000 1.000 568 Y CA -1.957 56.039 58.100 -0.173 0.000 1.222 568 Y CB 0.275 38.700 38.460 -0.059 0.000 1.209 568 Y HN 0.507 nan 8.280 nan 0.000 0.571 569 P HA -0.245 nan 4.420 nan 0.000 0.218 569 P C 1.318 178.461 177.300 -0.261 0.000 1.148 569 P CA 1.649 64.400 63.100 -0.581 0.000 0.822 569 P CB 0.388 31.320 31.700 -1.279 0.000 0.784 570 E N 1.121 121.202 120.200 -0.197 0.000 2.265 570 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 570 E C 1.784 178.363 176.600 -0.036 0.000 0.996 570 E CA 0.948 57.295 56.400 -0.088 0.000 0.832 570 E CB -1.259 28.404 29.700 -0.061 0.000 0.756 570 E HN 0.337 nan 8.360 nan 0.000 0.491 571 L N 0.497 121.710 121.223 -0.017 0.000 2.610 571 L HA 0.187 4.527 4.340 -0.000 0.000 0.232 571 L C 0.932 177.780 176.870 -0.037 0.000 1.149 571 L CA 0.085 54.912 54.840 -0.022 0.000 0.872 571 L CB -0.190 41.860 42.059 -0.015 0.000 0.992 571 L HN 0.003 nan 8.230 nan 0.000 0.447 572 L N -0.258 120.949 121.223 -0.026 0.000 2.329 572 L HA 0.272 4.612 4.340 -0.000 0.000 0.279 572 L C 0.341 177.218 176.870 0.011 0.000 1.014 572 L CA -0.664 54.172 54.840 -0.008 0.000 0.814 572 L CB 1.681 43.758 42.059 0.029 0.000 1.257 572 L HN -0.024 nan 8.230 nan 0.000 0.424 573 D N 1.861 122.274 120.400 0.022 0.000 2.548 573 D HA -0.088 4.552 4.640 -0.000 0.000 0.231 573 D C 0.860 177.223 176.300 0.106 0.000 1.142 573 D CA 0.517 54.599 54.000 0.136 0.000 0.866 573 D CB 1.466 42.392 40.800 0.210 0.000 1.190 573 D HN 0.719 nan 8.370 nan 0.000 0.469 574 A N 4.458 127.352 122.820 0.123 0.000 2.019 574 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 574 A C 1.843 179.468 177.584 0.069 0.000 1.164 574 A CA 1.479 53.567 52.037 0.085 0.000 0.644 574 A CB -0.466 18.587 19.000 0.089 0.000 0.805 574 A HN 0.790 nan 8.150 nan 0.000 0.449 575 N N -0.486 118.244 118.700 0.049 0.000 2.443 575 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 575 N C 1.464 176.982 175.510 0.013 0.000 1.037 575 N CA 1.231 54.279 53.050 -0.003 0.000 0.896 575 N CB -0.104 38.321 38.487 -0.103 0.000 0.959 575 N HN 0.655 nan 8.380 nan 0.000 0.442 576 Q N -0.114 119.715 119.800 0.047 0.000 2.319 576 Q HA 0.152 4.492 4.340 -0.000 0.000 0.209 576 Q C -0.117 175.967 176.000 0.140 0.000 0.884 576 Q CA 0.075 55.920 55.803 0.070 0.000 0.938 576 Q CB 0.576 29.355 28.738 0.068 0.000 1.098 576 Q HN 0.360 nan 8.270 nan 0.000 0.517 577 Q N 0.983 120.875 119.800 0.154 0.000 3.159 577 Q HA 0.147 4.487 4.340 -0.000 0.000 0.280 577 Q C -1.101 175.127 176.000 0.380 0.000 1.403 577 Q CA 0.009 55.972 55.803 0.266 0.000 0.957 577 Q CB 0.256 29.060 28.738 0.111 0.000 1.729 577 Q HN 0.008 nan 8.270 nan 0.000 0.551 578 V N 2.020 122.126 119.914 0.321 0.000 2.656 578 V HA 0.367 4.487 4.120 -0.000 0.000 0.307 578 V C -0.835 175.201 176.094 -0.097 0.000 1.051 578 V CA -0.944 61.413 62.300 0.095 0.000 0.893 578 V CB 2.056 33.886 31.823 0.010 0.000 0.999 578 V HN 0.359 nan 8.190 nan 0.000 0.426 579 L N 4.235 125.204 121.223 -0.423 0.000 2.298 579 L HA 0.702 5.042 4.340 -0.000 0.000 0.284 579 L C 0.017 176.425 176.870 -0.769 0.000 1.013 579 L CA 0.688 55.033 54.840 -0.824 0.000 0.824 579 L CB 1.620 42.898 42.059 -1.302 0.000 1.221 579 L HN 0.688 nan 8.230 nan 0.000 0.418 580 S N 2.652 117.942 115.700 -0.684 0.000 2.621 580 S HA 0.656 5.126 4.470 -0.000 0.000 0.302 580 S C -1.094 173.053 174.600 -0.755 0.000 1.093 580 S CA -0.485 57.280 58.200 -0.725 0.000 1.017 580 S CB 1.095 64.038 63.200 -0.427 0.000 1.077 580 S HN 0.686 nan 8.310 nan 0.000 0.517 581 H N -0.266 118.652 119.070 -0.252 0.000 2.572 581 H HA 0.468 5.024 4.556 0.000 0.000 0.359 581 H C -0.804 174.385 175.328 -0.232 0.000 1.134 581 H CA -0.666 55.275 56.048 -0.178 0.000 1.187 581 H CB 0.869 30.567 29.762 -0.107 0.000 1.597 581 H HN 0.399 nan 8.280 nan 0.000 0.524 582 F N 1.021 120.979 119.950 0.014 0.000 2.426 582 F HA 0.326 4.853 4.527 -0.000 0.000 0.309 582 F C 1.146 176.928 175.800 -0.031 0.000 1.246 582 F CA -0.359 57.605 58.000 -0.059 0.000 1.229 582 F CB 0.493 39.488 39.000 -0.008 0.000 1.255 582 F HN 0.560 nan 8.300 nan 0.000 0.558 583 A N 1.425 124.347 122.820 0.171 0.000 2.462 583 A HA 0.225 4.545 4.320 -0.000 0.000 0.243 583 A C 0.378 178.017 177.584 0.092 0.000 1.076 583 A CA -0.394 51.701 52.037 0.095 0.000 0.773 583 A CB -0.294 18.759 19.000 0.088 0.000 1.010 583 A HN 0.887 nan 8.150 nan 0.000 0.493 584 N N 0.428 119.156 118.700 0.048 0.000 2.754 584 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 584 N C -0.074 175.449 175.510 0.022 0.000 1.093 584 N CA 1.690 54.757 53.050 0.028 0.000 0.699 584 N CB -1.297 37.210 38.487 0.033 0.000 1.016 584 N HN 0.995 nan 8.380 nan 0.000 0.552 585 D N -1.544 118.865 120.400 0.015 0.000 2.699 585 D HA -0.170 4.470 4.640 -0.000 0.000 0.239 585 D C 0.101 176.413 176.300 0.020 0.000 1.136 585 D CA 1.746 55.744 54.000 -0.004 0.000 0.668 585 D CB -1.228 39.554 40.800 -0.029 0.000 1.060 585 D HN 0.622 nan 8.370 nan 0.000 0.429 586 T N -1.192 113.400 114.554 0.063 0.000 3.331 586 T HA 0.627 4.977 4.350 -0.000 0.000 0.282 586 T C 0.813 175.538 174.700 0.041 0.000 1.010 586 T CA 0.305 62.422 62.100 0.029 0.000 0.928 586 T CB 0.739 69.609 68.868 0.005 0.000 1.154 586 T HN 1.195 nan 8.240 nan 0.000 0.516 587 G N 0.407 109.292 108.800 0.141 0.000 2.371 587 G HA2 0.341 4.301 3.960 -0.000 0.000 0.663 587 G HA3 0.341 4.301 3.960 -0.000 0.000 0.663 587 G C -1.044 174.134 174.900 0.463 0.000 1.311 587 G CA -0.532 44.706 45.100 0.231 0.000 0.985 587 G HN 0.667 nan 8.290 nan 0.000 0.566 588 S N -1.998 113.961 115.700 0.431 0.000 2.596 588 S HA 0.793 5.263 4.470 -0.000 0.000 0.270 588 S C -0.842 173.877 174.600 0.199 0.000 1.155 588 S CA -0.363 57.977 58.200 0.234 0.000 0.827 588 S CB 2.204 65.457 63.200 0.087 0.000 1.130 588 S HN 1.519 nan 8.310 nan 0.000 0.467 589 V N 1.372 121.255 119.914 -0.052 0.000 2.577 589 V HA 0.426 4.546 4.120 -0.000 0.000 0.303 589 V C -1.269 174.759 176.094 -0.110 0.000 1.042 589 V CA -0.778 61.542 62.300 0.033 0.000 0.872 589 V CB 1.275 33.108 31.823 0.016 0.000 0.998 589 V HN 0.932 nan 8.190 nan 0.000 0.423 590 W N 2.950 124.278 121.300 0.047 0.000 2.181 590 W HA 0.514 5.174 4.660 -0.001 0.000 0.335 590 W C 1.372 177.899 176.519 0.014 0.000 1.310 590 W CA 1.576 58.933 57.345 0.019 0.000 1.226 590 W CB 0.618 30.104 29.460 0.044 0.000 1.155 590 W HN 1.022 nan 8.180 nan 0.000 0.565 591 G N 1.943 110.880 108.800 0.228 0.000 2.157 591 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.248 591 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.248 591 G C -0.278 174.645 174.900 0.037 0.000 0.979 591 G CA -0.441 44.738 45.100 0.131 0.000 0.650 591 G HN 0.434 nan 8.290 nan 0.000 0.529 592 I N 0.938 121.494 120.570 -0.024 0.000 2.378 592 I HA 0.481 4.651 4.170 -0.000 0.000 0.291 592 I C 1.449 177.488 176.117 -0.131 0.000 0.992 592 I CA 0.101 61.345 61.300 -0.094 0.000 1.154 592 I CB 1.623 39.535 38.000 -0.147 0.000 1.315 592 I HN 0.055 nan 8.210 nan 0.000 0.448 593 G N 4.909 113.640 108.800 -0.115 0.000 2.939 593 G HA2 0.126 4.086 3.960 -0.000 0.000 0.210 593 G HA3 0.126 4.086 3.960 -0.000 0.000 0.210 593 G C 0.382 175.200 174.900 -0.135 0.000 1.160 593 G CA 0.076 45.108 45.100 -0.114 0.000 0.770 593 G HN 0.627 nan 8.290 nan 0.000 0.543 594 E N 0.482 120.586 120.200 -0.159 0.000 2.312 594 E HA 0.299 4.649 4.350 -0.000 0.000 0.267 594 E C -1.320 175.146 176.600 -0.224 0.000 0.894 594 E CA -0.947 55.355 56.400 -0.163 0.000 0.773 594 E CB 1.712 31.331 29.700 -0.135 0.000 1.241 594 E HN -0.078 nan 8.360 nan 0.000 0.432 595 D N 1.077 121.352 120.400 -0.208 0.000 2.382 595 D HA 0.179 4.819 4.640 -0.000 0.000 0.240 595 D C -0.334 175.780 176.300 -0.309 0.000 1.146 595 D CA 0.210 54.062 54.000 -0.247 0.000 0.897 595 D CB 0.666 41.378 40.800 -0.148 0.000 1.197 595 D HN 0.228 nan 8.370 nan 0.000 0.432 596 I N 2.918 123.222 120.570 -0.442 0.000 2.331 596 I HA 0.144 4.314 4.170 -0.000 0.000 0.292 596 I C -1.371 174.451 176.117 -0.493 0.000 0.998 596 I CA -1.594 59.329 61.300 -0.627 0.000 1.267 596 I CB 1.835 39.183 38.000 -1.086 0.000 1.386 596 I HN 0.213 nan 8.210 nan 0.000 0.476 597 P HA -0.008 nan 4.420 nan 0.000 0.242 597 P C -0.434 176.849 177.300 -0.028 0.000 1.197 597 P CA 0.719 63.722 63.100 -0.161 0.000 0.765 597 P CB -0.288 31.386 31.700 -0.043 0.000 0.936 598 F N -1.791 118.218 119.950 0.098 0.000 2.654 598 F HA 0.647 5.174 4.527 0.000 0.000 0.334 598 F C 0.155 176.082 175.800 0.211 0.000 1.078 598 F CA -2.157 55.914 58.000 0.118 0.000 0.986 598 F CB 0.441 39.496 39.000 0.092 0.000 1.362 598 F HN -0.377 nan 8.300 nan 0.000 0.498 599 E N 0.312 120.763 120.200 0.417 0.000 2.373 599 E HA 0.466 4.816 4.350 -0.000 0.000 0.263 599 E C 0.173 176.854 176.600 0.136 0.000 1.073 599 E CA -0.292 56.257 56.400 0.248 0.000 0.894 599 E CB 1.171 30.941 29.700 0.117 0.000 1.008 599 E HN 0.893 nan 8.360 nan 0.000 0.420 600 G N 0.779 109.397 108.800 -0.304 0.000 2.531 600 G HA2 0.076 4.036 3.960 -0.000 0.000 0.281 600 G HA3 0.076 4.036 3.960 -0.000 0.000 0.281 600 G C -0.143 174.563 174.900 -0.323 0.000 1.382 600 G CA -0.413 44.181 45.100 -0.844 0.000 1.045 600 G HN 0.661 nan 8.290 nan 0.000 0.533 601 D N -1.338 118.910 120.400 -0.253 0.000 2.615 601 D HA 0.141 4.781 4.640 -0.000 0.000 0.236 601 D C 0.409 176.669 176.300 -0.067 0.000 1.233 601 D CA -0.625 53.318 54.000 -0.095 0.000 0.829 601 D CB -0.906 39.874 40.800 -0.033 0.000 1.024 601 D HN 0.618 nan 8.370 nan 0.000 0.490 605 Y N -0.014 120.404 120.300 0.197 0.000 2.605 605 Y HA 0.755 5.305 4.550 0.000 0.000 0.343 605 Y C 0.419 176.485 175.900 0.276 0.000 1.036 605 Y CA -0.635 57.597 58.100 0.219 0.000 1.065 605 Y CB 2.026 40.614 38.460 0.214 0.000 1.288 605 Y HN 0.543 nan 8.280 nan 0.000 0.481 606 T N 1.343 116.176 114.554 0.464 0.000 2.848 606 T HA 0.694 5.044 4.350 -0.000 0.000 0.285 606 T C -0.928 173.946 174.700 0.290 0.000 0.995 606 T CA -0.772 61.569 62.100 0.402 0.000 0.970 606 T CB 1.265 70.382 68.868 0.414 0.000 0.976 606 T HN 0.725 nan 8.240 nan 0.000 0.441 607 A N 4.052 127.006 122.820 0.223 0.000 2.252 607 A HA 0.773 5.093 4.320 -0.000 0.000 0.309 607 A C -0.521 177.137 177.584 0.124 0.000 1.285 607 A CA -0.497 51.627 52.037 0.144 0.000 0.900 607 A CB -0.081 18.975 19.000 0.093 0.000 1.157 607 A HN 0.811 nan 8.150 nan 0.000 0.536 608 L N 3.502 124.785 121.223 0.099 0.000 2.362 608 L HA 0.445 4.784 4.340 -0.000 0.000 0.271 608 L C -2.486 174.418 176.870 0.057 0.000 1.002 608 L CA -2.419 52.462 54.840 0.069 0.000 0.818 608 L CB 2.521 44.608 42.059 0.047 0.000 1.298 608 L HN 0.390 nan 8.230 nan 0.000 0.420 609 P HA 0.007 nan 4.420 nan 0.000 0.263 609 P C -0.833 176.490 177.300 0.038 0.000 1.195 609 P CA -0.102 63.029 63.100 0.053 0.000 0.762 609 P CB 0.460 32.183 31.700 0.039 0.000 0.799 610 L N 4.501 125.755 121.223 0.051 0.000 2.272 610 L HA 0.282 4.622 4.340 -0.000 0.000 0.284 610 L C 1.138 178.033 176.870 0.041 0.000 1.045 610 L CA 0.217 55.081 54.840 0.041 0.000 0.842 610 L CB 0.237 42.324 42.059 0.047 0.000 1.224 610 L HN 0.223 nan 8.230 nan 0.000 0.430 611 K N 2.930 123.346 120.400 0.026 0.000 2.098 611 K HA 0.134 4.454 4.320 -0.000 0.000 0.203 611 K C 0.041 176.655 176.600 0.024 0.000 1.051 611 K CA 0.650 56.953 56.287 0.025 0.000 0.957 611 K CB 0.417 32.924 32.500 0.012 0.000 0.738 611 K HN 0.737 nan 8.250 nan 0.000 0.447 612 E N 0.185 120.395 120.200 0.017 0.000 2.354 612 E HA 0.212 4.562 4.350 -0.000 0.000 0.283 612 E C -1.564 175.044 176.600 0.013 0.000 0.938 612 E CA -0.462 55.947 56.400 0.016 0.000 0.777 612 E CB 1.482 31.188 29.700 0.011 0.000 1.222 612 E HN 0.068 nan 8.360 nan 0.000 0.423 613 I N 4.286 124.865 120.570 0.015 0.000 2.315 613 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 613 I C 0.248 176.370 176.117 0.009 0.000 1.006 613 I CA -0.839 60.469 61.300 0.013 0.000 1.265 613 I CB 0.827 38.837 38.000 0.017 0.000 1.387 613 I HN 0.169 nan 8.210 nan 0.000 0.475 614 K N 5.798 126.202 120.400 0.006 0.000 2.258 614 K HA 0.144 4.464 4.320 -0.000 0.000 0.264 614 K C 1.101 177.704 176.600 0.005 0.000 1.007 614 K CA -0.270 56.019 56.287 0.004 0.000 0.941 614 K CB 0.805 33.306 32.500 0.001 0.000 0.966 614 K HN 0.538 nan 8.250 nan 0.000 0.480 615 R N 1.969 122.472 120.500 0.004 0.000 2.140 615 R HA -0.251 4.089 4.340 -0.000 0.000 0.250 615 R C 1.165 177.468 176.300 0.004 0.000 1.150 615 R CA 2.474 58.576 56.100 0.004 0.000 0.966 615 R CB -0.123 30.178 30.300 0.002 0.000 0.869 615 R HN 0.719 nan 8.270 nan 0.000 0.445 616 N N -1.028 117.674 118.700 0.004 0.000 2.515 616 N HA 0.000 4.740 4.740 -0.000 0.000 0.185 616 N C 1.070 176.583 175.510 0.005 0.000 1.109 616 N CA 1.285 54.338 53.050 0.004 0.000 0.903 616 N CB 0.299 38.788 38.487 0.003 0.000 0.969 616 N HN 0.413 nan 8.380 nan 0.000 0.450 617 G N -1.055 107.749 108.800 0.006 0.000 2.213 617 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.226 617 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.226 617 G C -0.157 174.747 174.900 0.007 0.000 0.992 617 G CA -0.111 44.995 45.100 0.009 0.000 0.632 617 G HN 0.470 nan 8.290 nan 0.000 0.511 618 N N 0.950 119.651 118.700 0.002 0.000 2.344 618 N HA 0.480 5.220 4.740 -0.000 0.000 0.236 618 N C 0.636 176.144 175.510 -0.004 0.000 1.279 618 N CA 0.883 53.931 53.050 -0.004 0.000 0.882 618 N CB 0.441 38.923 38.487 -0.007 0.000 1.110 618 N HN 0.897 nan 8.380 nan 0.000 0.436 619 I N -2.719 117.844 120.570 -0.012 0.000 2.608 619 I HA 0.559 4.729 4.170 -0.000 0.000 0.295 619 I C -0.849 175.257 176.117 -0.019 0.000 1.049 619 I CA -1.120 60.175 61.300 -0.009 0.000 1.063 619 I CB 1.822 39.818 38.000 -0.006 0.000 1.248 619 I HN -0.067 nan 8.210 nan 0.000 0.424 620 V N 6.071 125.978 119.914 -0.012 0.000 2.398 620 V HA 0.565 4.685 4.120 -0.000 0.000 0.286 620 V C 0.320 176.405 176.094 -0.015 0.000 1.026 620 V CA -0.469 61.821 62.300 -0.016 0.000 0.868 620 V CB 1.405 33.223 31.823 -0.008 0.000 0.982 620 V HN 0.690 nan 8.190 nan 0.000 0.443 621 V N 2.489 122.386 119.914 -0.028 0.000 3.113 621 V HA 0.981 5.101 4.120 -0.000 0.000 0.316 621 V C -0.652 175.415 176.094 -0.045 0.000 1.125 621 V CA -0.699 61.584 62.300 -0.029 0.000 1.026 621 V CB 2.053 33.853 31.823 -0.038 0.000 1.080 621 V HN 1.021 nan 8.190 nan 0.000 0.444 622 E N 0.210 120.376 120.200 -0.057 0.000 2.445 622 E HA 0.570 4.920 4.350 -0.000 0.000 0.279 622 E C -1.643 174.862 176.600 -0.159 0.000 1.018 622 E CA -1.262 55.076 56.400 -0.103 0.000 0.816 622 E CB 2.234 31.892 29.700 -0.070 0.000 1.356 622 E HN 0.640 nan 8.360 nan 0.000 0.462 623 K N 0.963 121.163 120.400 -0.333 0.000 2.110 623 K HA 0.599 4.919 4.320 -0.000 0.000 0.263 623 K C -0.312 176.111 176.600 -0.296 0.000 0.975 623 K CA -0.663 55.353 56.287 -0.452 0.000 0.895 623 K CB 1.305 33.184 32.500 -1.035 0.000 1.060 623 K HN 0.543 nan 8.250 nan 0.000 0.448 624 I N -1.488 119.054 120.570 -0.046 0.000 2.769 624 I HA 0.419 4.589 4.170 -0.000 0.000 0.298 624 I C -1.108 175.177 176.117 0.280 0.000 1.128 624 I CA -1.050 60.333 61.300 0.137 0.000 1.031 624 I CB 1.532 39.577 38.000 0.075 0.000 1.235 624 I HN 0.440 nan 8.210 nan 0.000 0.423 625 F N 5.713 125.775 119.950 0.188 0.000 2.406 625 F HA 0.815 5.342 4.527 -0.000 0.000 0.358 625 F C 0.003 175.870 175.800 0.111 0.000 1.161 625 F CA -0.093 58.007 58.000 0.166 0.000 1.185 625 F CB -0.025 39.058 39.000 0.139 0.000 1.421 625 F HN 0.845 nan 8.300 nan 0.000 0.576 626 A N 3.468 126.185 122.820 -0.172 0.000 2.586 626 A HA 0.658 4.978 4.320 -0.000 0.000 0.291 626 A C -0.398 177.105 177.584 -0.135 0.000 1.062 626 A CA -0.407 51.551 52.037 -0.133 0.000 0.666 626 A CB 0.095 19.122 19.000 0.045 0.000 1.281 626 A HN 0.908 nan 8.150 nan 0.000 0.421 627 G N 0.002 108.740 108.800 -0.104 0.000 2.621 627 G HA2 0.577 4.537 3.960 -0.000 0.000 0.271 627 G HA3 0.577 4.537 3.960 -0.000 0.000 0.271 627 G C -2.374 172.507 174.900 -0.031 0.000 1.236 627 G CA -1.067 43.989 45.100 -0.073 0.000 0.958 627 G HN 0.595 nan 8.290 nan 0.000 0.512 628 P HA 0.260 nan 4.420 nan 0.000 0.274 628 P C 0.252 177.531 177.300 -0.035 0.000 1.256 628 P CA -0.443 62.648 63.100 -0.015 0.000 0.795 628 P CB 0.912 32.599 31.700 -0.021 0.000 1.038 632 P HA 0.121 nan 4.420 nan 0.000 0.267 632 P C 1.359 178.660 177.300 0.001 0.000 1.289 632 P CA 0.734 63.820 63.100 -0.023 0.000 0.866 632 P CB 0.694 32.389 31.700 -0.009 0.000 1.309 633 S N -0.004 115.692 115.700 -0.007 0.000 2.489 633 S HA 0.092 4.562 4.470 -0.000 0.000 0.228 633 S C 1.979 176.595 174.600 0.028 0.000 0.995 633 S CA 0.561 58.768 58.200 0.011 0.000 0.934 633 S CB -0.742 62.455 63.200 -0.005 0.000 0.771 633 S HN 0.122 nan 8.310 nan 0.000 0.522 634 A N 1.270 124.098 122.820 0.014 0.000 2.209 634 A HA 0.053 4.373 4.320 -0.000 0.000 0.212 634 A C 2.181 179.804 177.584 0.065 0.000 1.158 634 A CA 0.646 52.700 52.037 0.029 0.000 0.742 634 A CB -0.559 18.439 19.000 -0.004 0.000 0.790 634 A HN 0.638 nan 8.150 nan 0.000 0.472 635 Q N -0.995 118.861 119.800 0.093 0.000 2.124 635 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 635 Q C 2.012 178.122 176.000 0.184 0.000 0.977 635 Q CA 1.421 57.362 55.803 0.231 0.000 0.850 635 Q CB -0.345 28.562 28.738 0.281 0.000 0.901 635 Q HN 0.622 nan 8.270 nan 0.000 0.429 636 L N 0.523 121.795 121.223 0.081 0.000 1.989 636 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 636 L C 2.106 178.917 176.870 -0.100 0.000 1.071 636 L CA 2.455 57.290 54.840 -0.008 0.000 0.749 636 L CB -1.120 40.968 42.059 0.047 0.000 0.890 636 L HN 0.169 nan 8.230 nan 0.000 0.431 637 G N -0.578 108.198 108.800 -0.039 0.000 2.422 637 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 637 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 637 G C 1.517 176.365 174.900 -0.087 0.000 1.146 637 G CA 0.789 45.809 45.100 -0.134 0.000 0.769 637 G HN 0.342 nan 8.290 nan 0.000 0.547 638 L N 1.174 122.428 121.223 0.052 0.000 2.017 638 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 638 L C 3.040 180.037 176.870 0.211 0.000 1.073 638 L CA 1.943 56.886 54.840 0.171 0.000 0.745 638 L CB -1.142 41.098 42.059 0.301 0.000 0.894 638 L HN 0.319 nan 8.230 nan 0.000 0.432 639 S N -0.884 114.874 115.700 0.098 0.000 2.370 639 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 639 S C 2.070 176.548 174.600 -0.204 0.000 1.033 639 S CA 1.200 59.247 58.200 -0.254 0.000 1.011 639 S CB -0.105 62.752 63.200 -0.572 0.000 0.852 639 S HN 0.400 nan 8.310 nan 0.000 0.457 640 L N 0.781 121.864 121.223 -0.234 0.000 2.156 640 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 640 L C 2.423 179.184 176.870 -0.182 0.000 1.095 640 L CA 0.692 55.373 54.840 -0.265 0.000 0.770 640 L CB -0.497 41.276 42.059 -0.477 0.000 0.914 640 L HN 0.351 nan 8.230 nan 0.000 0.439 641 L N 0.180 121.309 121.223 -0.156 0.000 2.017 641 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 641 L C 2.363 179.174 176.870 -0.099 0.000 1.073 641 L CA 1.985 56.746 54.840 -0.132 0.000 0.745 641 L CB -0.319 41.623 42.059 -0.194 0.000 0.894 641 L HN 0.174 nan 8.230 nan 0.000 0.432 642 V N -3.404 116.447 119.914 -0.105 0.000 3.235 642 V HA 0.065 4.185 4.120 -0.000 0.000 0.259 642 V C 1.574 177.628 176.094 -0.068 0.000 1.133 642 V CA 1.684 63.935 62.300 -0.083 0.000 1.128 642 V CB -0.852 30.854 31.823 -0.194 0.000 0.757 642 V HN 0.549 nan 8.190 nan 0.000 0.469 643 N N -0.061 118.588 118.700 -0.085 0.000 2.463 643 N HA 0.107 4.847 4.740 -0.000 0.000 0.183 643 N C 1.149 176.620 175.510 -0.066 0.000 1.064 643 N CA 0.855 53.856 53.050 -0.080 0.000 0.879 643 N CB 0.400 38.820 38.487 -0.111 0.000 1.148 643 N HN 0.469 nan 8.380 nan 0.000 0.451 644 D N 0.011 120.365 120.400 -0.076 0.000 2.504 644 D HA 0.174 4.814 4.640 -0.000 0.000 0.276 644 D C 0.200 176.475 176.300 -0.042 0.000 1.073 644 D CA 0.091 54.053 54.000 -0.063 0.000 0.905 644 D CB 1.353 42.100 40.800 -0.088 0.000 1.350 644 D HN 0.075 nan 8.370 nan 0.000 0.496 645 I N 2.419 122.962 120.570 -0.045 0.000 2.471 645 I HA -0.014 4.156 4.170 -0.000 0.000 0.286 645 I C 1.552 177.675 176.117 0.010 0.000 1.079 645 I CA 0.250 61.541 61.300 -0.015 0.000 1.398 645 I CB 1.308 39.298 38.000 -0.017 0.000 1.403 645 I HN -0.118 nan 8.210 nan 0.000 0.530 646 E N 4.223 124.433 120.200 0.017 0.000 2.094 646 E HA 0.019 4.369 4.350 -0.000 0.000 0.193 646 E C -0.423 176.198 176.600 0.035 0.000 0.950 646 E CA 0.818 57.232 56.400 0.024 0.000 0.842 646 E CB 0.466 30.177 29.700 0.017 0.000 0.816 646 E HN 0.779 nan 8.360 nan 0.000 0.465 647 D N -1.553 118.868 120.400 0.034 0.000 2.552 647 D HA 0.524 5.164 4.640 -0.000 0.000 0.239 647 D C 0.170 176.496 176.300 0.043 0.000 1.139 647 D CA -0.335 53.689 54.000 0.041 0.000 0.914 647 D CB 1.432 42.253 40.800 0.034 0.000 1.461 647 D HN 0.208 nan 8.370 nan 0.000 0.462 648 G N -1.218 107.610 108.800 0.047 0.000 2.855 648 G HA2 0.064 4.024 3.960 -0.000 0.000 0.352 648 G HA3 0.064 4.024 3.960 -0.000 0.000 0.352 648 G C -0.925 174.011 174.900 0.060 0.000 1.415 648 G CA -0.372 44.757 45.100 0.048 0.000 0.871 648 G HN 0.987 nan 8.290 nan 0.000 0.543 649 V N 2.212 122.163 119.914 0.061 0.000 2.350 649 V HA 0.477 4.597 4.120 -0.000 0.000 0.285 649 V C -1.699 174.446 176.094 0.084 0.000 1.014 649 V CA -1.128 61.219 62.300 0.077 0.000 0.831 649 V CB 1.558 33.423 31.823 0.070 0.000 1.000 649 V HN 0.731 nan 8.190 nan 0.000 0.433 650 P HA 0.175 nan 4.420 nan 0.000 0.264 650 P C -0.018 177.331 177.300 0.082 0.000 1.183 650 P CA -0.032 63.147 63.100 0.131 0.000 0.763 650 P CB 0.546 32.409 31.700 0.272 0.000 0.807 654 F N 2.168 122.122 119.950 0.006 0.000 2.408 654 F HA 0.758 5.285 4.527 0.000 0.000 0.344 654 F C 0.670 176.471 175.800 0.000 0.000 1.112 654 F CA -0.197 57.805 58.000 0.004 0.000 1.096 654 F CB 2.003 41.007 39.000 0.005 0.000 1.129 654 F HN 0.452 nan 8.300 nan 0.000 0.486 655 T N 1.899 116.555 114.554 0.170 0.000 2.916 655 T HA 0.777 5.127 4.350 -0.000 0.000 0.298 655 T C -0.676 174.078 174.700 0.090 0.000 1.031 655 T CA -0.437 61.722 62.100 0.099 0.000 0.993 655 T CB 1.206 70.096 68.868 0.038 0.000 1.045 655 T HN 1.080 nan 8.240 nan 0.000 0.454 656 G N 2.926 111.768 108.800 0.070 0.000 2.322 656 G HA2 0.299 4.259 3.960 -0.000 0.000 0.289 656 G HA3 0.299 4.259 3.960 -0.000 0.000 0.289 656 G C -1.390 173.543 174.900 0.055 0.000 1.687 656 G CA -0.797 44.336 45.100 0.056 0.000 0.944 656 G HN 0.846 nan 8.290 nan 0.000 0.718 657 E N 0.783 121.010 120.200 0.045 0.000 2.343 657 E HA 0.542 4.892 4.350 -0.000 0.000 0.269 657 E C -0.112 176.523 176.600 0.058 0.000 1.047 657 E CA -0.827 55.606 56.400 0.056 0.000 0.874 657 E CB 0.702 30.425 29.700 0.038 0.000 1.033 657 E HN 0.291 nan 8.360 nan 0.000 0.409 658 I N 2.762 123.386 120.570 0.091 0.000 2.412 658 I HA 0.342 4.512 4.170 -0.000 0.000 0.296 658 I C 0.580 176.739 176.117 0.070 0.000 0.987 658 I CA -0.592 60.740 61.300 0.054 0.000 1.180 658 I CB 0.803 38.804 38.000 0.001 0.000 1.340 658 I HN 0.642 nan 8.210 nan 0.000 0.455 659 A N 4.521 127.361 122.820 0.034 0.000 2.259 659 A HA 0.280 4.600 4.320 -0.000 0.000 0.278 659 A C 0.895 178.505 177.584 0.044 0.000 1.107 659 A CA -0.287 51.772 52.037 0.037 0.000 0.828 659 A CB 0.204 19.215 19.000 0.018 0.000 1.111 659 A HN 0.739 nan 8.150 nan 0.000 0.498 660 D N 0.210 120.635 120.400 0.042 0.000 2.221 660 D HA -0.147 4.492 4.640 -0.000 0.000 0.204 660 D C 1.062 177.378 176.300 0.028 0.000 0.982 660 D CA 1.681 55.709 54.000 0.046 0.000 0.857 660 D CB -0.235 40.586 40.800 0.035 0.000 0.934 660 D HN 0.707 nan 8.370 nan 0.000 0.475 661 D N 0.426 120.832 120.400 0.010 0.000 2.348 661 D HA -0.143 4.497 4.640 -0.000 0.000 0.216 661 D C 0.663 176.948 176.300 -0.025 0.000 0.970 661 D CA 0.265 54.262 54.000 -0.005 0.000 0.889 661 D CB -0.339 40.456 40.800 -0.007 0.000 0.912 661 D HN 0.117 nan 8.370 nan 0.000 0.524 662 E N -0.766 119.411 120.200 -0.039 0.000 3.170 662 E HA -0.232 4.118 4.350 -0.000 0.000 0.284 662 E C 0.375 176.909 176.600 -0.109 0.000 0.967 662 E CA 0.822 57.157 56.400 -0.108 0.000 0.919 662 E CB -0.498 29.119 29.700 -0.138 0.000 1.469 662 E HN 0.408 nan 8.360 nan 0.000 0.444 663 E N -0.958 119.202 120.200 -0.066 0.000 2.406 663 E HA 0.082 4.432 4.350 -0.000 0.000 0.204 663 E C 0.266 176.843 176.600 -0.039 0.000 0.820 663 E CA 0.559 56.926 56.400 -0.054 0.000 1.136 663 E CB 0.263 29.942 29.700 -0.036 0.000 1.129 663 E HN 0.045 nan 8.360 nan 0.000 0.530 664 T N 2.561 117.100 114.554 -0.025 0.000 2.814 664 T HA 0.344 4.694 4.350 -0.000 0.000 0.297 664 T C 0.590 175.287 174.700 -0.006 0.000 0.956 664 T CA 0.079 62.173 62.100 -0.010 0.000 1.123 664 T CB 0.477 69.343 68.868 -0.003 0.000 0.902 664 T HN -0.029 nan 8.240 nan 0.000 0.528 665 I N 4.439 125.010 120.570 0.003 0.000 2.307 665 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 665 I C 0.133 176.261 176.117 0.018 0.000 1.021 665 I CA -0.564 60.744 61.300 0.013 0.000 1.224 665 I CB 0.731 38.745 38.000 0.023 0.000 1.376 665 I HN 0.465 nan 8.210 nan 0.000 0.470 666 I N 8.527 129.109 120.570 0.020 0.000 2.352 666 I HA 0.266 4.435 4.170 -0.000 0.000 0.290 666 I C -2.055 174.073 176.117 0.019 0.000 1.036 666 I CA -1.826 59.485 61.300 0.018 0.000 1.336 666 I CB 0.587 38.599 38.000 0.019 0.000 1.407 666 I HN 0.254 nan 8.210 nan 0.000 0.497 667 P HA 0.155 nan 4.420 nan 0.000 0.269 667 P C -0.771 176.536 177.300 0.011 0.000 1.215 667 P CA -0.133 62.976 63.100 0.015 0.000 0.780 667 P CB 0.499 32.206 31.700 0.012 0.000 0.898 668 I N -0.903 119.673 120.570 0.009 0.000 2.982 668 I HA 0.583 4.753 4.170 -0.000 0.000 0.312 668 I C -0.573 175.543 176.117 -0.002 0.000 1.041 668 I CA -1.080 60.222 61.300 0.003 0.000 1.053 668 I CB 0.584 38.586 38.000 0.003 0.000 1.248 668 I HN 0.240 nan 8.210 nan 0.000 0.471 669 C N 1.226 120.522 119.300 -0.007 0.000 2.351 669 C HA 0.824 5.284 4.460 -0.000 0.000 0.359 669 C C 1.108 176.091 174.990 -0.011 0.000 1.193 669 C CA 0.238 59.252 59.018 -0.007 0.000 2.270 669 C CB 0.138 27.874 27.740 -0.006 0.000 2.369 669 C HN 1.409 nan 8.230 nan 0.000 0.553 670 G N 0.393 109.189 108.800 -0.007 0.000 2.149 670 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.235 670 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.235 670 G C 0.381 175.273 174.900 -0.013 0.000 1.018 670 G CA 0.332 45.428 45.100 -0.007 0.000 0.728 670 G HN 1.011 nan 8.290 nan 0.000 0.508 671 V N -0.243 119.663 119.914 -0.013 0.000 2.515 671 V HA -0.075 4.045 4.120 -0.000 0.000 0.250 671 V C 2.379 178.448 176.094 -0.042 0.000 1.058 671 V CA 2.865 65.150 62.300 -0.024 0.000 1.064 671 V CB -0.096 31.717 31.823 -0.016 0.000 0.675 671 V HN 0.474 nan 8.190 nan 0.000 0.461 672 D N -0.175 120.207 120.400 -0.030 0.000 2.162 672 D HA -0.044 4.596 4.640 -0.000 0.000 0.203 672 D C 2.142 178.406 176.300 -0.060 0.000 0.967 672 D CA 1.258 55.230 54.000 -0.047 0.000 0.840 672 D CB -0.058 40.730 40.800 -0.021 0.000 0.972 672 D HN 0.409 nan 8.370 nan 0.000 0.482 673 I N 1.315 121.881 120.570 -0.006 0.000 2.286 673 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 673 I C 2.458 178.570 176.117 -0.009 0.000 1.115 673 I CA 0.696 62.020 61.300 0.040 0.000 1.392 673 I CB -0.617 37.442 38.000 0.100 0.000 1.065 673 I HN -0.104 nan 8.210 nan 0.000 0.418 674 A N 1.068 123.863 122.820 -0.042 0.000 1.933 674 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 674 A C 2.578 180.074 177.584 -0.146 0.000 1.175 674 A CA 1.820 53.818 52.037 -0.066 0.000 0.628 674 A CB -0.627 18.339 19.000 -0.057 0.000 0.814 674 A HN 0.428 nan 8.150 nan 0.000 0.444 675 A N -0.181 122.509 122.820 -0.216 0.000 1.930 675 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 675 A C 2.090 179.275 177.584 -0.664 0.000 1.175 675 A CA 1.378 53.133 52.037 -0.469 0.000 0.627 675 A CB -0.545 18.224 19.000 -0.385 0.000 0.815 675 A HN 0.495 nan 8.150 nan 0.000 0.443 676 I N -0.311 120.053 120.570 -0.343 0.000 2.252 676 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 676 I C 2.968 179.009 176.117 -0.127 0.000 1.102 676 I CA 0.998 62.153 61.300 -0.243 0.000 1.385 676 I CB -0.330 37.496 38.000 -0.290 0.000 1.064 676 I HN 0.362 nan 8.210 nan 0.000 0.414 677 A N 0.809 123.587 122.820 -0.070 0.000 1.877 677 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 677 A C 2.555 180.135 177.584 -0.006 0.000 1.186 677 A CA 1.892 53.938 52.037 0.016 0.000 0.620 677 A CB -0.867 18.166 19.000 0.056 0.000 0.822 677 A HN 0.422 nan 8.150 nan 0.000 0.443 678 A N -0.533 122.243 122.820 -0.075 0.000 1.877 678 A HA -0.203 4.116 4.320 -0.000 0.000 0.216 678 A C 1.916 179.546 177.584 0.077 0.000 1.186 678 A CA 1.687 53.707 52.037 -0.028 0.000 0.620 678 A CB -1.155 17.804 19.000 -0.069 0.000 0.822 678 A HN 0.772 nan 8.150 nan 0.000 0.443 679 H N -1.092 117.964 119.070 -0.023 0.000 2.421 679 H HA -0.107 4.449 4.556 -0.000 0.000 0.298 679 H C 2.059 177.377 175.328 -0.017 0.000 1.087 679 H CA 1.079 57.111 56.048 -0.027 0.000 1.330 679 H CB 0.035 29.773 29.762 -0.039 0.000 1.388 679 H HN 0.604 nan 8.280 nan 0.000 0.526 680 E N 0.659 120.927 120.200 0.112 0.000 2.209 680 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 680 E C 1.456 178.089 176.600 0.056 0.000 0.993 680 E CA 0.938 57.378 56.400 0.068 0.000 0.819 680 E CB 0.186 29.924 29.700 0.063 0.000 0.745 680 E HN 0.575 nan 8.360 nan 0.000 0.477 681 Q N -1.307 118.528 119.800 0.057 0.000 2.219 681 Q HA 0.157 4.497 4.340 -0.000 0.000 0.209 681 Q C 0.444 176.465 176.000 0.035 0.000 0.854 681 Q CA 0.341 56.170 55.803 0.042 0.000 0.960 681 Q CB 1.545 30.306 28.738 0.039 0.000 1.116 681 Q HN 0.317 nan 8.270 nan 0.000 0.500 682 G N 1.600 110.425 108.800 0.043 0.000 2.198 682 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 682 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 682 G C -0.269 174.641 174.900 0.017 0.000 1.042 682 G CA 0.053 45.165 45.100 0.020 0.000 0.791 682 G HN 0.236 nan 8.290 nan 0.000 0.502 683 L N 0.685 121.935 121.223 0.046 0.000 2.362 683 L HA 0.571 4.911 4.340 -0.000 0.000 0.271 683 L C -1.893 175.012 176.870 0.059 0.000 1.002 683 L CA -2.579 52.275 54.840 0.023 0.000 0.818 683 L CB 2.539 44.601 42.059 0.005 0.000 1.298 683 L HN -0.066 nan 8.230 nan 0.000 0.420 684 P HA 0.091 nan 4.420 nan 0.000 0.275 684 P C -0.874 176.401 177.300 -0.042 0.000 1.227 684 P CA -0.462 62.647 63.100 0.015 0.000 0.781 684 P CB 1.448 33.120 31.700 -0.046 0.000 0.906 685 L N 4.369 125.586 121.223 -0.008 0.000 2.305 685 L HA 0.323 4.663 4.340 -0.000 0.000 0.281 685 L C -0.358 176.447 176.870 -0.108 0.000 1.085 685 L CA -0.109 54.679 54.840 -0.086 0.000 0.813 685 L CB -0.040 41.969 42.059 -0.082 0.000 1.157 685 L HN 0.200 nan 8.230 nan 0.000 0.436 686 I N 5.341 125.801 120.570 -0.183 0.000 2.389 686 I HA 0.765 4.935 4.170 -0.000 0.000 0.288 686 I C 0.484 176.590 176.117 -0.019 0.000 0.999 686 I CA -0.204 60.996 61.300 -0.167 0.000 1.129 686 I CB 0.522 38.247 38.000 -0.459 0.000 1.288 686 I HN 0.761 nan 8.210 nan 0.000 0.444 687 G N 5.275 114.091 108.800 0.026 0.000 2.510 687 G HA2 0.139 4.099 3.960 -0.000 0.000 0.277 687 G HA3 0.139 4.099 3.960 -0.000 0.000 0.277 687 G C -1.153 173.778 174.900 0.050 0.000 1.223 687 G CA -0.573 44.568 45.100 0.068 0.000 0.887 687 G HN 0.553 nan 8.290 nan 0.000 0.485 688 N N 0.869 119.594 118.700 0.043 0.000 2.735 688 N HA 0.296 5.036 4.740 -0.000 0.000 0.312 688 N C -0.479 175.045 175.510 0.022 0.000 1.843 688 N CA -0.097 52.972 53.050 0.033 0.000 0.945 688 N CB 0.020 38.527 38.487 0.033 0.000 1.299 688 N HN 0.692 nan 8.380 nan 0.000 0.489 689 Q N -0.677 119.134 119.800 0.018 0.000 2.721 689 Q HA 0.408 4.748 4.340 -0.000 0.000 0.282 689 Q C -3.315 172.692 176.000 0.010 0.000 0.932 689 Q CA -1.613 54.197 55.803 0.013 0.000 0.816 689 Q CB 0.991 29.735 28.738 0.011 0.000 1.506 689 Q HN -0.011 nan 8.270 nan 0.000 0.399 690 P HA 0.219 nan 4.420 nan 0.000 0.269 690 P C 0.613 177.917 177.300 0.006 0.000 1.209 690 P CA 1.643 64.748 63.100 0.008 0.000 0.776 690 P CB 0.603 32.307 31.700 0.007 0.000 0.876 691 G N 0.403 109.208 108.800 0.008 0.000 2.238 691 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 691 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 691 G C 0.112 175.015 174.900 0.004 0.000 0.996 691 G CA 0.070 45.173 45.100 0.005 0.000 0.632 691 G HN 0.722 nan 8.290 nan 0.000 0.503 692 V N -1.196 118.721 119.914 0.005 0.000 2.904 692 V HA 0.684 4.804 4.120 -0.000 0.000 0.305 692 V C 1.122 177.229 176.094 0.021 0.000 1.067 692 V CA 0.436 62.739 62.300 0.004 0.000 1.044 692 V CB 1.475 33.295 31.823 -0.004 0.000 1.050 692 V HN 0.064 nan 8.190 nan 0.000 0.475 693 D N 1.250 121.668 120.400 0.030 0.000 2.162 693 D HA 0.061 4.700 4.640 -0.000 0.000 0.203 693 D C 0.402 176.703 176.300 0.001 0.000 0.967 693 D CA 1.351 55.369 54.000 0.029 0.000 0.840 693 D CB 0.441 41.270 40.800 0.048 0.000 0.972 693 D HN 0.831 nan 8.370 nan 0.000 0.482 694 E N 0.699 120.892 120.200 -0.012 0.000 2.246 694 E HA 0.272 4.622 4.350 -0.000 0.000 0.266 694 E C -0.752 175.848 176.600 -0.000 0.000 0.880 694 E CA -0.425 55.969 56.400 -0.011 0.000 0.762 694 E CB 2.368 32.051 29.700 -0.028 0.000 1.180 694 E HN -0.011 nan 8.360 nan 0.000 0.416 695 E N 1.770 121.978 120.200 0.015 0.000 2.197 695 E HA 0.305 4.655 4.350 -0.000 0.000 0.281 695 E C -0.547 176.080 176.600 0.044 0.000 0.995 695 E CA -0.709 55.707 56.400 0.027 0.000 0.808 695 E CB 2.031 31.744 29.700 0.023 0.000 1.093 695 E HN 0.254 nan 8.360 nan 0.000 0.394 696 V N 1.348 121.297 119.914 0.058 0.000 2.376 696 V HA 0.357 4.477 4.120 -0.000 0.000 0.287 696 V C 0.762 176.889 176.094 0.054 0.000 1.015 696 V CA -0.914 61.431 62.300 0.073 0.000 0.834 696 V CB 1.459 33.352 31.823 0.117 0.000 1.001 696 V HN 0.538 nan 8.190 nan 0.000 0.428 697 R N 4.137 124.662 120.500 0.042 0.000 2.148 697 R HA 0.043 4.382 4.340 -0.000 0.000 0.227 697 R C 0.612 176.925 176.300 0.022 0.000 1.103 697 R CA 1.962 58.079 56.100 0.028 0.000 0.983 697 R CB -0.288 30.024 30.300 0.020 0.000 0.874 697 R HN 1.054 nan 8.270 nan 0.000 0.451 698 N N -4.537 114.177 118.700 0.024 0.000 3.039 698 N HA 0.033 4.773 4.740 -0.000 0.000 0.257 698 N C 0.192 175.706 175.510 0.006 0.000 1.497 698 N CA -0.100 52.955 53.050 0.008 0.000 0.861 698 N CB 0.323 38.808 38.487 -0.003 0.000 1.479 698 N HN -0.125 nan 8.380 nan 0.000 0.547 699 T N -3.896 110.644 114.554 -0.023 0.000 2.904 699 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 699 T C 1.676 176.357 174.700 -0.033 0.000 1.059 699 T CA 1.610 63.680 62.100 -0.050 0.000 1.137 699 T CB -0.597 68.209 68.868 -0.103 0.000 0.879 699 T HN 0.460 nan 8.240 nan 0.000 0.467 700 S N 0.966 116.654 115.700 -0.020 0.000 2.370 700 S HA 0.025 4.495 4.470 -0.000 0.000 0.226 700 S C 1.977 176.602 174.600 0.042 0.000 1.033 700 S CA 1.016 59.215 58.200 -0.002 0.000 1.011 700 S CB -0.630 62.562 63.200 -0.012 0.000 0.852 700 S HN 0.576 nan 8.310 nan 0.000 0.457 701 L N 0.785 122.039 121.223 0.052 0.000 2.141 701 L HA -0.015 4.325 4.340 -0.000 0.000 0.209 701 L C 2.884 179.834 176.870 0.133 0.000 1.094 701 L CA 1.058 55.963 54.840 0.108 0.000 0.763 701 L CB -0.623 41.487 42.059 0.085 0.000 0.908 701 L HN 0.410 nan 8.230 nan 0.000 0.437 702 A N 0.049 122.927 122.820 0.096 0.000 1.898 702 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 702 A C 2.540 180.170 177.584 0.076 0.000 1.181 702 A CA 1.554 53.667 52.037 0.127 0.000 0.620 702 A CB -0.617 18.445 19.000 0.105 0.000 0.819 702 A HN 0.380 nan 8.150 nan 0.000 0.442 703 A N -0.765 122.069 122.820 0.023 0.000 1.908 703 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 703 A C 2.015 179.640 177.584 0.069 0.000 1.181 703 A CA 2.202 54.246 52.037 0.012 0.000 0.627 703 A CB -0.951 18.044 19.000 -0.008 0.000 0.818 703 A HN 0.751 nan 8.150 nan 0.000 0.445 704 H N -0.256 118.821 119.070 0.012 0.000 2.390 704 H HA -0.088 4.468 4.556 -0.000 0.000 0.298 704 H C 1.745 177.096 175.328 0.039 0.000 1.106 704 H CA 1.855 57.915 56.048 0.020 0.000 1.297 704 H CB -0.248 29.523 29.762 0.016 0.000 1.375 704 H HN 0.373 nan 8.280 nan 0.000 0.509 705 L N -0.542 120.664 121.223 -0.028 0.000 2.056 705 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 705 L C 2.193 179.057 176.870 -0.010 0.000 1.078 705 L CA 1.367 56.179 54.840 -0.046 0.000 0.749 705 L CB -0.265 41.848 42.059 0.089 0.000 0.901 705 L HN 0.344 nan 8.230 nan 0.000 0.433 706 I N -0.448 120.158 120.570 0.060 0.000 2.226 706 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 706 I C 2.708 178.829 176.117 0.008 0.000 1.100 706 I CA 1.187 62.529 61.300 0.070 0.000 1.374 706 I CB -0.312 37.724 38.000 0.061 0.000 1.057 706 I HN 0.378 nan 8.210 nan 0.000 0.413 707 Q N 0.179 119.964 119.800 -0.025 0.000 2.077 707 Q HA -0.254 4.086 4.340 -0.000 0.000 0.206 707 Q C 2.389 178.350 176.000 -0.065 0.000 0.989 707 Q CA 2.741 58.523 55.803 -0.036 0.000 0.853 707 Q CB -0.351 28.375 28.738 -0.021 0.000 0.907 707 Q HN 0.659 nan 8.270 nan 0.000 0.418 708 T N -3.964 110.503 114.554 -0.144 0.000 2.951 708 T HA 0.064 4.414 4.350 -0.000 0.000 0.268 708 T C 1.529 176.191 174.700 -0.063 0.000 1.073 708 T CA 1.402 63.428 62.100 -0.123 0.000 1.134 708 T CB 0.065 68.810 68.868 -0.205 0.000 0.884 708 T HN 0.517 nan 8.240 nan 0.000 0.479 709 G N 1.194 109.966 108.800 -0.046 0.000 2.320 709 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.242 709 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.242 709 G C 0.442 175.329 174.900 -0.021 0.000 1.033 709 G CA 0.808 45.899 45.100 -0.015 0.000 0.620 709 G HN 1.314 nan 8.290 nan 0.000 0.517 710 T N -1.811 112.720 114.554 -0.038 0.000 2.865 710 T HA 0.693 5.043 4.350 -0.000 0.000 0.294 710 T C -0.172 174.501 174.700 -0.045 0.000 1.119 710 T CA -0.655 61.423 62.100 -0.036 0.000 1.007 710 T CB 2.325 71.176 68.868 -0.028 0.000 1.225 710 T HN 0.726 nan 8.240 nan 0.000 0.515 711 L N 2.173 123.376 121.223 -0.032 0.000 2.410 711 L HA 0.336 4.676 4.340 -0.000 0.000 0.273 711 L C -2.032 174.829 176.870 -0.014 0.000 1.144 711 L CA -1.793 53.035 54.840 -0.021 0.000 0.863 711 L CB 0.631 42.684 42.059 -0.010 0.000 1.140 711 L HN 0.591 nan 8.230 nan 0.000 0.463 712 P HA -0.007 nan 4.420 nan 0.000 0.265 712 P C -0.844 176.463 177.300 0.012 0.000 1.187 712 P CA -0.144 62.961 63.100 0.009 0.000 0.766 712 P CB 0.591 32.316 31.700 0.042 0.000 0.820 713 V N 4.121 124.040 119.914 0.008 0.000 2.472 713 V HA 0.236 4.356 4.120 -0.000 0.000 0.290 713 V C 0.253 176.353 176.094 0.009 0.000 1.037 713 V CA -0.305 61.998 62.300 0.005 0.000 0.908 713 V CB 1.267 33.090 31.823 0.000 0.000 0.985 713 V HN 0.474 nan 8.190 nan 0.000 0.454 714 Q N 3.982 123.787 119.800 0.008 0.000 2.331 714 Q HA 0.625 4.965 4.340 -0.000 0.000 0.267 714 Q C -0.689 175.314 176.000 0.005 0.000 1.006 714 Q CA -0.632 55.176 55.803 0.008 0.000 0.818 714 Q CB 2.800 31.543 28.738 0.009 0.000 1.276 714 Q HN 0.607 nan 8.270 nan 0.000 0.450 715 R N 1.442 121.944 120.500 0.004 0.000 2.502 715 R HA 0.567 4.907 4.340 -0.000 0.000 0.298 715 R C -0.690 175.612 176.300 0.002 0.000 1.018 715 R CA -0.153 55.949 56.100 0.002 0.000 0.899 715 R CB 1.327 31.628 30.300 0.001 0.000 1.181 715 R HN 0.783 nan 8.270 nan 0.000 0.444 716 A N 0.000 122.821 122.820 0.002 0.000 2.254 716 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 716 A CA 0.000 52.038 52.037 0.002 0.000 0.836 716 A CB 0.000 19.001 19.000 0.001 0.000 0.831 716 A HN 0.000 nan 8.150 nan 0.000 0.486