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 3pdy_1_B DATA FIRST_RESID 541 DATA SEQUENCE HMELEDSTLR YLQDLLAWVE ENQHRVDGAE WGVDLPSVEA QLGSHRGLHQ DATA SEQUENCE SIEEFRAKIE RARSDEGQLS PATRGAYRDC LGRLDLQYAK LLNSSKARLR DATA SEQUENCE SLESLHSFVA AATKELMWLN EKEEEEVGFD WSDRNTNMTA KKESYSALMR DATA SEQUENCE ELELKEKKIK ELQNAGDRLL REDHPARPTV ESFQAALQTQ WSWMLQLCCC DATA SEQUENCE IEAHL 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 541 H HA 0.000 nan 4.556 nan 0.000 0.296 541 H C 0.000 175.291 175.328 -0.061 0.000 0.993 541 H CA 0.000 56.015 56.048 -0.055 0.000 1.023 541 H CB 0.000 29.731 29.762 -0.052 0.000 1.292 542 M N 1.734 121.396 119.600 0.103 0.000 2.233 542 M HA 0.154 4.634 4.480 0.001 0.000 0.350 542 M C -0.808 175.495 176.300 0.006 0.000 1.176 542 M CA 0.417 55.733 55.300 0.026 0.000 1.150 542 M CB 0.371 32.985 32.600 0.022 0.000 1.530 542 M HN 0.365 nan 8.290 nan 0.000 0.459 543 E N 5.013 125.199 120.200 -0.024 0.000 2.272 543 E HA 0.385 4.736 4.350 0.001 0.000 0.269 543 E C -1.037 175.543 176.600 -0.033 0.000 0.877 543 E CA -0.667 55.712 56.400 -0.036 0.000 0.755 543 E CB 2.089 31.752 29.700 -0.063 0.000 1.192 543 E HN 0.775 nan 8.360 nan 0.000 0.422 544 L N 1.812 123.021 121.223 -0.024 0.000 2.483 544 L HA -0.023 4.318 4.340 0.001 0.000 0.275 544 L C 2.082 178.938 176.870 -0.024 0.000 1.220 544 L CA 0.375 55.203 54.840 -0.020 0.000 0.833 544 L CB 0.253 42.306 42.059 -0.010 0.000 1.102 544 L HN 0.746 nan 8.230 nan 0.000 0.490 545 E N 1.166 121.349 120.200 -0.028 0.000 2.085 545 E HA -0.258 4.093 4.350 0.001 0.000 0.194 545 E C 1.124 177.719 176.600 -0.008 0.000 0.994 545 E CA 1.881 58.259 56.400 -0.037 0.000 0.801 545 E CB 0.221 29.897 29.700 -0.040 0.000 0.743 545 E HN 0.713 nan 8.360 nan 0.000 0.453 546 D N -0.071 120.333 120.400 0.006 0.000 2.149 546 D HA -0.114 4.526 4.640 0.001 0.000 0.198 546 D C 2.115 178.442 176.300 0.045 0.000 0.990 546 D CA 1.228 55.243 54.000 0.026 0.000 0.839 546 D CB -0.253 40.560 40.800 0.022 0.000 0.948 546 D HN 0.112 nan 8.370 nan 0.000 0.460 547 S N -0.082 115.639 115.700 0.034 0.000 2.368 547 S HA -0.108 4.362 4.470 0.001 0.000 0.224 547 S C 2.120 176.771 174.600 0.086 0.000 1.029 547 S CA 1.273 59.503 58.200 0.050 0.000 0.988 547 S CB -0.422 62.788 63.200 0.016 0.000 0.838 547 S HN 0.294 nan 8.310 nan 0.000 0.462 548 T N 3.281 117.868 114.554 0.055 0.000 2.684 548 T HA -0.004 4.347 4.350 0.001 0.000 0.267 548 T C 1.766 176.600 174.700 0.223 0.000 1.036 548 T CA 1.113 63.267 62.100 0.091 0.000 1.148 548 T CB -0.519 68.337 68.868 -0.021 0.000 0.863 548 T HN 0.264 nan 8.240 nan 0.000 0.436 549 L N 0.403 121.728 121.223 0.171 0.000 2.056 549 L HA -0.036 4.305 4.340 0.001 0.000 0.207 549 L C 2.902 179.885 176.870 0.188 0.000 1.078 549 L CA 1.232 56.210 54.840 0.229 0.000 0.749 549 L CB -0.573 41.575 42.059 0.149 0.000 0.901 549 L HN 0.140 nan 8.230 nan 0.000 0.433 550 R N -0.359 120.232 120.500 0.151 0.000 2.081 550 R HA -0.238 4.103 4.340 0.001 0.000 0.235 550 R C 2.445 178.837 176.300 0.152 0.000 1.131 550 R CA 1.773 57.950 56.100 0.129 0.000 0.960 550 R CB -0.446 29.921 30.300 0.112 0.000 0.856 550 R HN 0.302 nan 8.270 nan 0.000 0.436 551 Y N 0.794 121.132 120.300 0.064 0.000 2.181 551 Y HA -0.274 4.276 4.550 0.001 0.000 0.288 551 Y C 2.089 178.016 175.900 0.045 0.000 1.146 551 Y CA 1.582 59.711 58.100 0.048 0.000 1.164 551 Y CB -0.182 38.298 38.460 0.033 0.000 0.982 551 Y HN 0.138 nan 8.280 nan 0.000 0.515 552 L N 0.528 121.817 121.223 0.109 0.000 2.046 552 L HA -0.250 4.091 4.340 0.001 0.000 0.208 552 L C 2.143 178.974 176.870 -0.066 0.000 1.077 552 L CA 1.803 56.619 54.840 -0.040 0.000 0.747 552 L CB -0.956 41.052 42.059 -0.085 0.000 0.896 552 L HN 0.269 nan 8.230 nan 0.000 0.432 553 Q N -0.309 119.488 119.800 -0.005 0.000 2.084 553 Q HA -0.195 4.145 4.340 0.001 0.000 0.202 553 Q C 1.973 177.974 176.000 0.003 0.000 0.978 553 Q CA 1.692 57.499 55.803 0.007 0.000 0.844 553 Q CB -0.585 28.174 28.738 0.034 0.000 0.898 553 Q HN 0.577 nan 8.270 nan 0.000 0.426 554 D N 0.647 121.031 120.400 -0.027 0.000 2.123 554 D HA -0.128 4.512 4.640 0.001 0.000 0.196 554 D C 2.169 178.470 176.300 0.003 0.000 0.992 554 D CA 0.808 54.793 54.000 -0.025 0.000 0.833 554 D CB -0.241 40.508 40.800 -0.084 0.000 0.954 554 D HN 0.213 nan 8.370 nan 0.000 0.455 555 L N 0.112 121.270 121.223 -0.108 0.000 2.046 555 L HA -0.150 4.191 4.340 0.001 0.000 0.208 555 L C 2.622 179.633 176.870 0.236 0.000 1.077 555 L CA 0.673 55.565 54.840 0.086 0.000 0.747 555 L CB -0.435 41.545 42.059 -0.132 0.000 0.896 555 L HN 0.042 nan 8.230 nan 0.000 0.432 556 L N -0.254 121.031 121.223 0.103 0.000 2.017 556 L HA -0.200 4.140 4.340 0.001 0.000 0.208 556 L C 2.903 179.828 176.870 0.093 0.000 1.073 556 L CA 1.279 56.176 54.840 0.095 0.000 0.745 556 L CB -0.688 41.394 42.059 0.038 0.000 0.894 556 L HN 0.235 nan 8.230 nan 0.000 0.432 557 A N -0.915 121.956 122.820 0.085 0.000 1.940 557 A HA -0.289 4.032 4.320 0.001 0.000 0.219 557 A C 2.021 179.648 177.584 0.072 0.000 1.176 557 A CA 1.661 53.737 52.037 0.065 0.000 0.631 557 A CB -1.110 17.928 19.000 0.063 0.000 0.814 557 A HN 0.636 nan 8.150 nan 0.000 0.446 558 W N 0.333 121.596 121.300 -0.062 0.000 2.358 558 W HA -0.165 4.495 4.660 0.000 0.000 0.303 558 W C 2.040 178.421 176.519 -0.229 0.000 1.208 558 W CA 2.174 59.438 57.345 -0.134 0.000 1.274 558 W CB -0.166 29.214 29.460 -0.133 0.000 1.138 558 W HN 0.112 nan 8.180 nan 0.000 0.515 559 V N 0.681 120.673 119.914 0.129 0.000 2.343 559 V HA -0.291 3.829 4.120 0.001 0.000 0.247 559 V C 2.437 178.428 176.094 -0.171 0.000 1.051 559 V CA 2.337 64.631 62.300 -0.010 0.000 1.036 559 V CB -0.860 31.050 31.823 0.146 0.000 0.654 559 V HN 0.221 nan 8.190 nan 0.000 0.451 560 E N 0.009 120.134 120.200 -0.125 0.000 2.110 560 E HA -0.222 4.129 4.350 0.001 0.000 0.193 560 E C 2.192 178.631 176.600 -0.267 0.000 0.988 560 E CA 1.125 57.404 56.400 -0.202 0.000 0.804 560 E CB 0.017 29.666 29.700 -0.085 0.000 0.745 560 E HN 0.579 nan 8.360 nan 0.000 0.458 561 E N 0.794 120.860 120.200 -0.224 0.000 2.077 561 E HA -0.136 4.214 4.350 0.001 0.000 0.193 561 E C 1.783 178.189 176.600 -0.323 0.000 0.989 561 E CA 0.760 57.025 56.400 -0.225 0.000 0.800 561 E CB -0.421 29.111 29.700 -0.279 0.000 0.746 561 E HN 0.346 nan 8.360 nan 0.000 0.452 562 N N 0.603 118.994 118.700 -0.514 0.000 2.416 562 N HA -0.107 4.634 4.740 0.001 0.000 0.177 562 N C 1.838 177.148 175.510 -0.333 0.000 1.036 562 N CA 0.388 53.129 53.050 -0.516 0.000 0.901 562 N CB 0.123 38.091 38.487 -0.866 0.000 0.976 562 N HN 0.122 nan 8.380 nan 0.000 0.444 563 Q N 0.952 120.548 119.800 -0.339 0.000 2.050 563 Q HA -0.130 4.210 4.340 0.001 0.000 0.202 563 Q C 1.684 177.542 176.000 -0.236 0.000 0.980 563 Q CA 1.623 57.249 55.803 -0.295 0.000 0.840 563 Q CB -0.235 28.281 28.738 -0.369 0.000 0.898 563 Q HN 0.380 nan 8.270 nan 0.000 0.424 564 H N -0.413 118.585 119.070 -0.121 0.000 2.387 564 H HA -0.044 4.513 4.556 0.001 0.000 0.299 564 H C 2.051 177.310 175.328 -0.116 0.000 1.090 564 H CA 1.598 57.585 56.048 -0.102 0.000 1.332 564 H CB -0.178 29.529 29.762 -0.092 0.000 1.386 564 H HN 0.304 nan 8.280 nan 0.000 0.516 565 R N 0.665 121.139 120.500 -0.044 0.000 2.080 565 R HA -0.107 4.234 4.340 0.001 0.000 0.236 565 R C 2.265 178.505 176.300 -0.101 0.000 1.137 565 R CA 1.544 57.590 56.100 -0.090 0.000 0.943 565 R CB -0.312 29.898 30.300 -0.150 0.000 0.846 565 R HN 0.041 nan 8.270 nan 0.000 0.431 566 V N 1.520 121.369 119.914 -0.109 0.000 2.343 566 V HA -0.233 3.887 4.120 0.001 0.000 0.247 566 V C 1.710 177.731 176.094 -0.122 0.000 1.051 566 V CA 2.086 64.322 62.300 -0.107 0.000 1.036 566 V CB -0.465 31.320 31.823 -0.065 0.000 0.654 566 V HN 0.411 nan 8.190 nan 0.000 0.451 567 D N 0.589 120.946 120.400 -0.071 0.000 2.144 567 D HA -0.087 4.554 4.640 0.001 0.000 0.199 567 D C 1.955 178.228 176.300 -0.045 0.000 0.984 567 D CA 1.648 55.627 54.000 -0.035 0.000 0.834 567 D CB -0.246 40.565 40.800 0.018 0.000 0.955 567 D HN 0.516 nan 8.370 nan 0.000 0.465 568 G N -0.312 108.455 108.800 -0.056 0.000 3.371 568 G HA2 0.395 4.356 3.960 0.001 0.000 0.248 568 G HA3 0.395 4.356 3.960 0.001 0.000 0.248 568 G C 0.422 175.250 174.900 -0.121 0.000 1.161 568 G CA 0.213 45.275 45.100 -0.064 0.000 0.796 568 G HN 0.314 nan 8.290 nan 0.000 0.539 569 A N 0.037 122.733 122.820 -0.207 0.000 2.287 569 A HA 0.663 4.984 4.320 0.001 0.000 0.273 569 A C 0.228 177.549 177.584 -0.439 0.000 1.091 569 A CA -0.345 51.512 52.037 -0.300 0.000 0.817 569 A CB 0.830 19.611 19.000 -0.364 0.000 1.069 569 A HN 0.354 nan 8.150 nan 0.000 0.492 570 E N -0.864 119.098 120.200 -0.397 0.000 2.267 570 E HA 0.322 4.673 4.350 0.001 0.000 0.258 570 E C -0.387 175.881 176.600 -0.554 0.000 1.074 570 E CA -0.252 55.930 56.400 -0.364 0.000 0.915 570 E CB 0.877 30.512 29.700 -0.108 0.000 1.186 570 E HN 0.799 nan 8.360 nan 0.000 0.439 571 W N -0.110 121.202 121.300 0.020 0.000 2.866 571 W HA 0.330 4.990 4.660 -0.000 0.000 0.258 571 W C 0.504 177.060 176.519 0.061 0.000 1.183 571 W CA 0.514 57.883 57.345 0.040 0.000 1.451 571 W CB 0.867 30.367 29.460 0.066 0.000 0.959 571 W HN 0.766 nan 8.180 nan 0.000 0.622 572 G N 0.432 109.385 108.800 0.254 0.000 2.587 572 G HA2 0.007 3.968 3.960 0.001 0.000 0.686 572 G HA3 0.007 3.968 3.960 0.001 0.000 0.686 572 G C -0.209 174.821 174.900 0.217 0.000 1.236 572 G CA -0.453 44.763 45.100 0.195 0.000 0.820 572 G HN 0.549 nan 8.290 nan 0.000 0.645 573 V N -2.754 117.277 119.914 0.194 0.000 3.556 573 V HA 0.598 4.719 4.120 0.001 0.000 0.287 573 V C 0.354 176.641 176.094 0.321 0.000 1.422 573 V CA 1.597 64.032 62.300 0.225 0.000 1.038 573 V CB 0.183 32.097 31.823 0.153 0.000 0.850 573 V HN 1.457 nan 8.190 nan 0.000 0.437 574 D N -1.491 119.073 120.400 0.274 0.000 2.677 574 D HA 0.287 4.928 4.640 0.001 0.000 0.298 574 D C 0.563 176.963 176.300 0.168 0.000 1.250 574 D CA -0.334 53.862 54.000 0.328 0.000 0.888 574 D CB 1.341 42.305 40.800 0.274 0.000 1.397 574 D HN -0.090 nan 8.370 nan 0.000 0.461 575 L N 0.173 121.466 121.223 0.117 0.000 1.989 575 L HA 0.063 4.404 4.340 0.001 0.000 0.211 575 L C -1.096 175.838 176.870 0.106 0.000 1.071 575 L CA 2.210 57.083 54.840 0.055 0.000 0.749 575 L CB -1.685 40.384 42.059 0.017 0.000 0.890 575 L HN 0.398 nan 8.230 nan 0.000 0.431 576 P HA -0.158 nan 4.420 nan 0.000 0.215 576 P C 1.960 179.315 177.300 0.091 0.000 1.157 576 P CA 2.283 65.437 63.100 0.090 0.000 0.868 576 P CB -0.271 31.476 31.700 0.078 0.000 0.788 577 S N -1.440 114.320 115.700 0.099 0.000 2.406 577 S HA -0.078 4.393 4.470 0.001 0.000 0.228 577 S C 2.031 176.694 174.600 0.106 0.000 1.020 577 S CA 1.053 59.308 58.200 0.093 0.000 0.965 577 S CB -1.640 61.618 63.200 0.097 0.000 0.798 577 S HN -0.068 nan 8.310 nan 0.000 0.488 578 V N 2.307 122.302 119.914 0.135 0.000 2.358 578 V HA -0.136 3.985 4.120 0.001 0.000 0.246 578 V C 2.799 178.982 176.094 0.148 0.000 1.047 578 V CA 2.049 64.446 62.300 0.162 0.000 1.035 578 V CB -0.766 31.164 31.823 0.179 0.000 0.658 578 V HN 0.543 nan 8.190 nan 0.000 0.452 579 E N 0.032 120.324 120.200 0.152 0.000 2.077 579 E HA -0.204 4.146 4.350 0.001 0.000 0.193 579 E C 2.328 178.951 176.600 0.038 0.000 0.989 579 E CA 1.290 57.742 56.400 0.086 0.000 0.800 579 E CB -0.277 29.488 29.700 0.109 0.000 0.746 579 E HN 0.602 nan 8.360 nan 0.000 0.452 580 A N 1.173 124.024 122.820 0.052 0.000 1.902 580 A HA -0.216 4.105 4.320 0.001 0.000 0.217 580 A C 2.103 179.704 177.584 0.027 0.000 1.181 580 A CA 1.151 53.208 52.037 0.034 0.000 0.623 580 A CB -0.275 18.746 19.000 0.036 0.000 0.818 580 A HN 0.124 nan 8.150 nan 0.000 0.443 581 Q N -0.914 118.906 119.800 0.033 0.000 2.079 581 Q HA -0.145 4.196 4.340 0.001 0.000 0.200 581 Q C 2.146 178.165 176.000 0.031 0.000 0.974 581 Q CA 1.411 57.221 55.803 0.012 0.000 0.840 581 Q CB -0.649 28.091 28.738 0.002 0.000 0.898 581 Q HN 0.593 nan 8.270 nan 0.000 0.430 582 L N 0.597 121.846 121.223 0.043 0.000 1.994 582 L HA -0.053 4.287 4.340 0.001 0.000 0.208 582 L C 2.146 179.039 176.870 0.038 0.000 1.071 582 L CA 2.530 57.396 54.840 0.042 0.000 0.745 582 L CB -1.269 40.772 42.059 -0.030 0.000 0.892 582 L HN 0.200 nan 8.230 nan 0.000 0.431 583 G N -1.709 107.094 108.800 0.005 0.000 2.440 583 G HA2 -0.325 3.636 3.960 0.001 0.000 0.218 583 G HA3 -0.325 3.636 3.960 0.001 0.000 0.218 583 G C 1.716 176.630 174.900 0.023 0.000 1.154 583 G CA 1.033 46.136 45.100 0.004 0.000 0.767 583 G HN 0.510 nan 8.290 nan 0.000 0.552 584 S N -0.264 115.455 115.700 0.031 0.000 2.382 584 S HA -0.204 4.267 4.470 0.001 0.000 0.228 584 S C 2.173 176.806 174.600 0.055 0.000 1.027 584 S CA 1.856 60.076 58.200 0.032 0.000 0.991 584 S CB -0.390 62.823 63.200 0.022 0.000 0.823 584 S HN 0.639 nan 8.310 nan 0.000 0.469 585 H N 0.879 119.935 119.070 -0.023 0.000 2.436 585 H HA 0.245 4.802 4.556 0.000 0.000 0.294 585 H C 2.263 177.612 175.328 0.035 0.000 1.048 585 H CA 1.269 57.308 56.048 -0.015 0.000 1.353 585 H CB -0.056 29.677 29.762 -0.049 0.000 1.414 585 H HN 0.298 nan 8.280 nan 0.000 0.536 586 R N -0.492 119.998 120.500 -0.017 0.000 2.103 586 R HA -0.120 4.221 4.340 0.001 0.000 0.242 586 R C 2.505 178.783 176.300 -0.037 0.000 1.142 586 R CA 1.261 57.343 56.100 -0.030 0.000 0.960 586 R CB -0.676 29.630 30.300 0.010 0.000 0.858 586 R HN 0.459 nan 8.270 nan 0.000 0.439 587 G N 1.284 110.068 108.800 -0.026 0.000 2.421 587 G HA2 -0.250 3.710 3.960 0.001 0.000 0.216 587 G HA3 -0.250 3.710 3.960 0.001 0.000 0.216 587 G C 1.358 176.245 174.900 -0.020 0.000 1.171 587 G CA 0.331 45.425 45.100 -0.009 0.000 0.775 587 G HN 0.166 nan 8.290 nan 0.000 0.543 588 L N 0.171 121.355 121.223 -0.065 0.000 2.017 588 L HA -0.033 4.307 4.340 0.001 0.000 0.208 588 L C 2.544 179.364 176.870 -0.084 0.000 1.073 588 L CA 2.581 57.382 54.840 -0.065 0.000 0.745 588 L CB -0.913 41.099 42.059 -0.078 0.000 0.894 588 L HN 0.412 nan 8.230 nan 0.000 0.432 589 H N -0.834 118.027 119.070 -0.348 0.000 2.353 589 H HA -0.213 4.343 4.556 0.001 0.000 0.300 589 H C 2.304 177.594 175.328 -0.062 0.000 1.090 589 H CA 2.255 58.149 56.048 -0.257 0.000 1.327 589 H CB -0.043 29.496 29.762 -0.372 0.000 1.383 589 H HN 0.568 nan 8.280 nan 0.000 0.508 590 Q N -0.449 119.308 119.800 -0.072 0.000 2.096 590 Q HA -0.198 4.142 4.340 0.001 0.000 0.204 590 Q C 2.530 178.512 176.000 -0.031 0.000 0.982 590 Q CA 1.818 57.586 55.803 -0.060 0.000 0.850 590 Q CB -0.318 28.423 28.738 0.004 0.000 0.901 590 Q HN 0.452 nan 8.270 nan 0.000 0.422 591 S N -0.115 115.602 115.700 0.027 0.000 2.370 591 S HA -0.140 4.330 4.470 0.001 0.000 0.226 591 S C 1.861 176.571 174.600 0.184 0.000 1.033 591 S CA 1.300 59.571 58.200 0.119 0.000 1.011 591 S CB -0.302 63.017 63.200 0.199 0.000 0.852 591 S HN 0.486 nan 8.310 nan 0.000 0.457 592 I N 1.046 121.714 120.570 0.163 0.000 2.252 592 I HA -0.122 4.049 4.170 0.001 0.000 0.245 592 I C 2.564 178.805 176.117 0.207 0.000 1.102 592 I CA 1.283 62.731 61.300 0.246 0.000 1.385 592 I CB -0.430 37.628 38.000 0.096 0.000 1.064 592 I HN 0.394 nan 8.210 nan 0.000 0.414 593 E N 0.867 121.045 120.200 -0.036 0.000 2.110 593 E HA -0.232 4.119 4.350 0.001 0.000 0.193 593 E C 1.898 178.550 176.600 0.086 0.000 0.988 593 E CA 1.124 57.526 56.400 0.004 0.000 0.804 593 E CB -0.078 29.542 29.700 -0.132 0.000 0.745 593 E HN 0.536 nan 8.360 nan 0.000 0.458 594 E N -0.060 120.175 120.200 0.058 0.000 2.347 594 E HA -0.130 4.221 4.350 0.001 0.000 0.196 594 E C 1.539 178.143 176.600 0.006 0.000 1.008 594 E CA 0.171 56.586 56.400 0.025 0.000 0.852 594 E CB -0.059 29.648 29.700 0.012 0.000 0.783 594 E HN 0.179 nan 8.360 nan 0.000 0.505 595 F N 1.731 121.609 119.950 -0.120 0.000 2.293 595 F HA -0.108 4.420 4.527 0.000 0.000 0.300 595 F C 2.266 177.871 175.800 -0.326 0.000 1.086 595 F CA 0.912 58.748 58.000 -0.272 0.000 1.375 595 F CB 0.120 38.960 39.000 -0.267 0.000 1.045 595 F HN -0.147 nan 8.300 nan 0.000 0.516 596 R N 1.313 121.681 120.500 -0.219 0.000 2.103 596 R HA -0.192 4.148 4.340 0.001 0.000 0.242 596 R C 2.174 178.280 176.300 -0.324 0.000 1.142 596 R CA 1.874 57.758 56.100 -0.360 0.000 0.960 596 R CB -1.287 28.948 30.300 -0.108 0.000 0.858 596 R HN 0.267 nan 8.270 nan 0.000 0.439 597 A N 0.827 123.506 122.820 -0.235 0.000 1.908 597 A HA -0.205 4.116 4.320 0.001 0.000 0.218 597 A C 2.013 179.445 177.584 -0.253 0.000 1.181 597 A CA 1.972 53.892 52.037 -0.195 0.000 0.627 597 A CB -0.482 18.436 19.000 -0.137 0.000 0.818 597 A HN 0.475 nan 8.150 nan 0.000 0.445 598 K N -0.483 119.678 120.400 -0.399 0.000 2.097 598 K HA -0.027 4.294 4.320 0.001 0.000 0.205 598 K C 1.830 178.198 176.600 -0.387 0.000 1.050 598 K CA 1.403 57.447 56.287 -0.406 0.000 0.938 598 K CB -0.369 31.719 32.500 -0.686 0.000 0.718 598 K HN 0.559 nan 8.250 nan 0.000 0.442 599 I N 1.471 121.710 120.570 -0.553 0.000 2.179 599 I HA -0.241 3.930 4.170 0.001 0.000 0.242 599 I C 2.149 178.140 176.117 -0.209 0.000 1.088 599 I CA 1.159 62.224 61.300 -0.391 0.000 1.357 599 I CB -0.284 37.446 38.000 -0.451 0.000 1.051 599 I HN 0.127 nan 8.210 nan 0.000 0.409 600 E N 0.668 120.753 120.200 -0.192 0.000 2.150 600 E HA -0.215 4.136 4.350 0.001 0.000 0.193 600 E C 2.078 178.634 176.600 -0.074 0.000 0.985 600 E CA 0.811 57.144 56.400 -0.111 0.000 0.814 600 E CB -0.455 29.185 29.700 -0.100 0.000 0.752 600 E HN 0.455 nan 8.360 nan 0.000 0.466 601 R N 0.888 121.336 120.500 -0.086 0.000 2.073 601 R HA -0.102 4.238 4.340 0.001 0.000 0.234 601 R C 2.172 178.472 176.300 -0.000 0.000 1.134 601 R CA 1.524 57.590 56.100 -0.057 0.000 0.952 601 R CB -0.229 30.022 30.300 -0.082 0.000 0.850 601 R HN 0.123 nan 8.270 nan 0.000 0.433 602 A N 1.334 124.179 122.820 0.042 0.000 1.908 602 A HA -0.195 4.125 4.320 0.001 0.000 0.218 602 A C 2.273 179.954 177.584 0.161 0.000 1.181 602 A CA 1.517 53.641 52.037 0.145 0.000 0.627 602 A CB -0.638 18.416 19.000 0.090 0.000 0.818 602 A HN 0.442 nan 8.150 nan 0.000 0.445 603 R N -0.247 120.287 120.500 0.056 0.000 2.091 603 R HA -0.113 4.228 4.340 0.001 0.000 0.238 603 R C 2.263 178.611 176.300 0.080 0.000 1.136 603 R CA 1.807 57.948 56.100 0.068 0.000 0.959 603 R CB -0.263 30.040 30.300 0.005 0.000 0.856 603 R HN 0.510 nan 8.270 nan 0.000 0.437 604 S N 0.627 116.348 115.700 0.035 0.000 2.423 604 S HA -0.074 4.397 4.470 0.001 0.000 0.231 604 S C 0.913 175.516 174.600 0.005 0.000 1.014 604 S CA 1.032 59.238 58.200 0.010 0.000 0.965 604 S CB -0.029 63.161 63.200 -0.018 0.000 0.785 604 S HN 0.358 nan 8.310 nan 0.000 0.495 605 D N 1.223 121.638 120.400 0.025 0.000 2.363 605 D HA -0.017 4.624 4.640 0.001 0.000 0.226 605 D C 1.640 177.863 176.300 -0.128 0.000 1.020 605 D CA 0.201 54.183 54.000 -0.031 0.000 0.892 605 D CB -0.183 40.611 40.800 -0.011 0.000 0.900 605 D HN 0.527 nan 8.370 nan 0.000 0.531 606 E N 0.488 120.642 120.200 -0.076 0.000 2.209 606 E HA -0.134 4.216 4.350 0.001 0.000 0.196 606 E C 1.845 178.346 176.600 -0.166 0.000 0.993 606 E CA 0.960 57.235 56.400 -0.209 0.000 0.819 606 E CB -0.079 29.646 29.700 0.041 0.000 0.745 606 E HN 0.253 nan 8.360 nan 0.000 0.477 607 G N -0.070 108.672 108.800 -0.096 0.000 2.744 607 G HA2 -0.150 3.811 3.960 0.001 0.000 0.211 607 G HA3 -0.150 3.811 3.960 0.001 0.000 0.211 607 G C 1.184 176.029 174.900 -0.090 0.000 1.143 607 G CA -0.036 45.019 45.100 -0.076 0.000 0.788 607 G HN 0.138 nan 8.290 nan 0.000 0.534 608 Q N -0.045 119.683 119.800 -0.121 0.000 2.222 608 Q HA 0.359 4.699 4.340 0.001 0.000 0.206 608 Q C 0.219 176.141 176.000 -0.130 0.000 0.877 608 Q CA 0.067 55.804 55.803 -0.110 0.000 0.958 608 Q CB 0.505 29.183 28.738 -0.101 0.000 1.075 608 Q HN 0.406 nan 8.270 nan 0.000 0.483 609 L N 0.438 121.567 121.223 -0.156 0.000 2.333 609 L HA 0.431 4.771 4.340 0.001 0.000 0.269 609 L C 0.512 177.324 176.870 -0.097 0.000 1.010 609 L CA -1.015 53.732 54.840 -0.155 0.000 0.818 609 L CB 1.703 43.611 42.059 -0.252 0.000 1.306 609 L HN -0.040 nan 8.230 nan 0.000 0.430 610 S N 0.267 115.924 115.700 -0.072 0.000 2.579 610 S HA 0.163 4.634 4.470 0.001 0.000 0.275 610 S C -1.960 172.615 174.600 -0.042 0.000 1.345 610 S CA -0.913 57.260 58.200 -0.046 0.000 1.031 610 S CB 0.716 63.898 63.200 -0.031 0.000 0.892 610 S HN 0.433 nan 8.310 nan 0.000 0.529 611 P HA -0.110 nan 4.420 nan 0.000 0.218 611 P C 1.353 178.648 177.300 -0.010 0.000 1.146 611 P CA 1.807 64.896 63.100 -0.019 0.000 0.820 611 P CB -0.210 31.483 31.700 -0.012 0.000 0.778 612 A N -0.883 121.931 122.820 -0.009 0.000 2.066 612 A HA -0.088 4.232 4.320 0.001 0.000 0.218 612 A C 1.981 179.571 177.584 0.010 0.000 1.157 612 A CA 1.972 54.010 52.037 0.002 0.000 0.670 612 A CB -1.396 17.605 19.000 0.001 0.000 0.804 612 A HN 0.347 nan 8.150 nan 0.000 0.453 613 T N -4.174 110.382 114.554 0.003 0.000 3.054 613 T HA 0.190 4.541 4.350 0.001 0.000 0.255 613 T C 1.606 176.336 174.700 0.049 0.000 1.035 613 T CA 0.062 62.177 62.100 0.024 0.000 0.941 613 T CB -0.052 68.820 68.868 0.007 0.000 1.026 613 T HN 0.433 nan 8.240 nan 0.000 0.533 614 R N 1.002 121.516 120.500 0.024 0.000 2.092 614 R HA 0.109 4.449 4.340 0.001 0.000 0.231 614 R C 2.796 179.162 176.300 0.110 0.000 1.119 614 R CA 1.273 57.404 56.100 0.051 0.000 0.970 614 R CB -0.717 29.588 30.300 0.009 0.000 0.864 614 R HN 0.513 nan 8.270 nan 0.000 0.440 615 G N 0.975 109.819 108.800 0.073 0.000 2.459 615 G HA2 -0.289 3.672 3.960 0.001 0.000 0.217 615 G HA3 -0.289 3.672 3.960 0.001 0.000 0.217 615 G C 1.538 176.485 174.900 0.079 0.000 1.183 615 G CA 0.859 45.999 45.100 0.066 0.000 0.776 615 G HN 0.408 nan 8.290 nan 0.000 0.552 616 A N -0.515 122.357 122.820 0.086 0.000 1.969 616 A HA 0.055 4.375 4.320 0.001 0.000 0.218 616 A C 2.183 179.831 177.584 0.107 0.000 1.169 616 A CA 1.550 53.636 52.037 0.080 0.000 0.635 616 A CB -0.561 18.483 19.000 0.073 0.000 0.810 616 A HN 0.462 nan 8.150 nan 0.000 0.445 617 Y N 0.470 120.779 120.300 0.015 0.000 2.145 617 Y HA -0.178 4.372 4.550 0.001 0.000 0.286 617 Y C 2.536 178.445 175.900 0.014 0.000 1.145 617 Y CA 1.998 60.108 58.100 0.016 0.000 1.148 617 Y CB -0.190 38.278 38.460 0.015 0.000 0.981 617 Y HN 0.223 nan 8.280 nan 0.000 0.507 618 R N 0.001 120.595 120.500 0.158 0.000 2.120 618 R HA -0.161 4.180 4.340 0.001 0.000 0.234 618 R C 1.662 177.960 176.300 -0.002 0.000 1.123 618 R CA 1.468 57.608 56.100 0.065 0.000 0.975 618 R CB -0.309 30.043 30.300 0.086 0.000 0.866 618 R HN 0.418 nan 8.270 nan 0.000 0.446 619 D N 0.077 120.481 120.400 0.008 0.000 2.117 619 D HA -0.125 4.516 4.640 0.001 0.000 0.198 619 D C 1.893 178.173 176.300 -0.034 0.000 0.982 619 D CA 1.004 55.002 54.000 -0.004 0.000 0.828 619 D CB -0.311 40.495 40.800 0.011 0.000 0.967 619 D HN 0.233 nan 8.370 nan 0.000 0.464 620 C N 0.469 119.727 119.300 -0.070 0.000 2.440 620 C HA 0.008 4.468 4.460 0.001 0.000 0.278 620 C C 2.908 177.818 174.990 -0.133 0.000 1.295 620 C CA -0.070 58.889 59.018 -0.100 0.000 1.738 620 C CB -1.009 26.652 27.740 -0.132 0.000 1.987 620 C HN 0.352 nan 8.230 nan 0.000 0.492 621 L N 1.018 122.122 121.223 -0.199 0.000 2.012 621 L HA -0.119 4.221 4.340 0.001 0.000 0.210 621 L C 2.808 179.637 176.870 -0.068 0.000 1.073 621 L CA 1.880 56.621 54.840 -0.165 0.000 0.748 621 L CB -1.117 40.845 42.059 -0.161 0.000 0.891 621 L HN 0.515 nan 8.230 nan 0.000 0.431 622 G N -0.545 108.230 108.800 -0.042 0.000 2.446 622 G HA2 -0.285 3.675 3.960 0.001 0.000 0.217 622 G HA3 -0.285 3.675 3.960 0.001 0.000 0.217 622 G C 1.697 176.599 174.900 0.002 0.000 1.168 622 G CA 0.704 45.798 45.100 -0.010 0.000 0.771 622 G HN 0.267 nan 8.290 nan 0.000 0.551 623 R N -0.730 119.768 120.500 -0.004 0.000 2.096 623 R HA 0.018 4.359 4.340 0.001 0.000 0.235 623 R C 2.448 178.765 176.300 0.028 0.000 1.127 623 R CA 1.020 57.125 56.100 0.010 0.000 0.968 623 R CB -0.466 29.836 30.300 0.002 0.000 0.861 623 R HN 0.369 nan 8.270 nan 0.000 0.440 624 L N 1.112 122.346 121.223 0.018 0.000 2.017 624 L HA -0.169 4.171 4.340 0.001 0.000 0.208 624 L C 1.286 178.222 176.870 0.109 0.000 1.073 624 L CA 1.946 56.820 54.840 0.057 0.000 0.745 624 L CB -0.534 41.528 42.059 0.005 0.000 0.894 624 L HN 0.105 nan 8.230 nan 0.000 0.432 625 D N -0.524 119.918 120.400 0.070 0.000 2.116 625 D HA -0.203 4.437 4.640 0.001 0.000 0.193 625 D C 2.215 178.596 176.300 0.135 0.000 0.998 625 D CA 1.533 55.596 54.000 0.106 0.000 0.836 625 D CB -0.129 40.705 40.800 0.057 0.000 0.951 625 D HN 0.229 nan 8.370 nan 0.000 0.449 626 L N 1.002 122.276 121.223 0.085 0.000 1.994 626 L HA -0.144 4.197 4.340 0.001 0.000 0.208 626 L C 2.533 179.446 176.870 0.072 0.000 1.071 626 L CA 1.482 56.362 54.840 0.067 0.000 0.745 626 L CB -0.963 41.120 42.059 0.040 0.000 0.892 626 L HN 0.056 nan 8.230 nan 0.000 0.431 627 Q N -1.932 117.915 119.800 0.079 0.000 2.084 627 Q HA -0.272 4.068 4.340 0.001 0.000 0.202 627 Q C 2.252 178.312 176.000 0.099 0.000 0.978 627 Q CA 1.956 57.798 55.803 0.065 0.000 0.844 627 Q CB -0.416 28.358 28.738 0.060 0.000 0.898 627 Q HN 0.490 nan 8.270 nan 0.000 0.426 628 Y N 0.954 121.291 120.300 0.061 0.000 2.181 628 Y HA -0.249 4.301 4.550 0.001 0.000 0.288 628 Y C 2.206 178.148 175.900 0.071 0.000 1.146 628 Y CA 1.347 59.505 58.100 0.097 0.000 1.164 628 Y CB -0.452 38.102 38.460 0.157 0.000 0.982 628 Y HN 0.089 nan 8.280 nan 0.000 0.515 629 A N 0.533 123.379 122.820 0.043 0.000 1.908 629 A HA -0.265 4.056 4.320 0.001 0.000 0.218 629 A C 2.345 179.870 177.584 -0.099 0.000 1.181 629 A CA 2.103 54.112 52.037 -0.047 0.000 0.627 629 A CB -0.845 18.181 19.000 0.044 0.000 0.818 629 A HN 0.549 nan 8.150 nan 0.000 0.445 630 K N -0.728 119.637 120.400 -0.058 0.000 2.057 630 K HA -0.148 4.173 4.320 0.001 0.000 0.207 630 K C 1.959 178.503 176.600 -0.093 0.000 1.049 630 K CA 1.610 57.862 56.287 -0.059 0.000 0.931 630 K CB -0.307 32.170 32.500 -0.038 0.000 0.714 630 K HN 0.350 nan 8.250 nan 0.000 0.440 631 L N 1.418 122.561 121.223 -0.132 0.000 2.017 631 L HA -0.137 4.204 4.340 0.001 0.000 0.208 631 L C 2.183 178.958 176.870 -0.157 0.000 1.073 631 L CA 1.373 56.126 54.840 -0.145 0.000 0.745 631 L CB -0.708 41.266 42.059 -0.141 0.000 0.894 631 L HN 0.275 nan 8.230 nan 0.000 0.432 632 L N 0.200 121.235 121.223 -0.314 0.000 2.042 632 L HA -0.233 4.108 4.340 0.001 0.000 0.210 632 L C 2.382 179.220 176.870 -0.053 0.000 1.076 632 L CA 1.914 56.608 54.840 -0.243 0.000 0.749 632 L CB -1.231 40.555 42.059 -0.454 0.000 0.893 632 L HN 0.497 nan 8.230 nan 0.000 0.432 633 N N -0.635 118.021 118.700 -0.072 0.000 2.025 633 N HA -0.188 4.552 4.740 0.001 0.000 0.194 633 N C 1.861 177.372 175.510 0.002 0.000 1.044 633 N CA 1.831 54.870 53.050 -0.020 0.000 0.851 633 N CB -0.253 38.217 38.487 -0.028 0.000 1.036 633 N HN 0.439 nan 8.380 nan 0.000 0.422 634 S N -0.238 115.455 115.700 -0.012 0.000 2.374 634 S HA -0.148 4.323 4.470 0.001 0.000 0.227 634 S C 2.088 176.709 174.600 0.036 0.000 1.037 634 S CA 1.515 59.715 58.200 -0.000 0.000 1.024 634 S CB -0.554 62.632 63.200 -0.022 0.000 0.861 634 S HN 0.458 nan 8.310 nan 0.000 0.456 635 S N 0.731 116.483 115.700 0.087 0.000 2.383 635 S HA -0.049 4.421 4.470 0.001 0.000 0.227 635 S C 1.817 176.518 174.600 0.169 0.000 1.026 635 S CA 1.055 59.397 58.200 0.237 0.000 0.981 635 S CB -0.159 63.256 63.200 0.358 0.000 0.818 635 S HN 0.435 nan 8.310 nan 0.000 0.472 636 K N 0.797 121.253 120.400 0.094 0.000 2.057 636 K HA -0.002 4.318 4.320 0.001 0.000 0.207 636 K C 2.377 178.960 176.600 -0.028 0.000 1.049 636 K CA 1.184 57.450 56.287 -0.036 0.000 0.931 636 K CB -0.339 32.191 32.500 0.049 0.000 0.714 636 K HN 0.403 nan 8.250 nan 0.000 0.440 637 A N 1.682 124.506 122.820 0.005 0.000 1.873 637 A HA -0.193 4.128 4.320 0.001 0.000 0.215 637 A C 2.121 179.718 177.584 0.021 0.000 1.186 637 A CA 1.569 53.607 52.037 0.002 0.000 0.616 637 A CB -0.499 18.502 19.000 0.002 0.000 0.823 637 A HN 0.259 nan 8.150 nan 0.000 0.442 638 R N -0.802 119.709 120.500 0.017 0.000 2.096 638 R HA -0.133 4.208 4.340 0.001 0.000 0.235 638 R C 1.980 178.243 176.300 -0.061 0.000 1.127 638 R CA 1.692 57.782 56.100 -0.017 0.000 0.968 638 R CB -0.405 29.692 30.300 -0.338 0.000 0.861 638 R HN 0.409 nan 8.270 nan 0.000 0.440 639 L N 1.202 122.411 121.223 -0.022 0.000 2.056 639 L HA -0.096 4.244 4.340 0.001 0.000 0.207 639 L C 2.481 179.383 176.870 0.053 0.000 1.078 639 L CA 1.828 56.715 54.840 0.079 0.000 0.749 639 L CB -0.618 41.427 42.059 -0.024 0.000 0.901 639 L HN 0.148 nan 8.230 nan 0.000 0.433 640 R N -1.171 119.340 120.500 0.019 0.000 2.081 640 R HA -0.135 4.206 4.340 0.001 0.000 0.235 640 R C 2.225 178.561 176.300 0.060 0.000 1.131 640 R CA 1.669 57.785 56.100 0.027 0.000 0.960 640 R CB -0.179 30.122 30.300 0.002 0.000 0.856 640 R HN 0.429 nan 8.270 nan 0.000 0.436 641 S N 0.779 116.508 115.700 0.049 0.000 2.368 641 S HA -0.085 4.385 4.470 0.001 0.000 0.224 641 S C 1.853 176.605 174.600 0.253 0.000 1.029 641 S CA 1.049 59.253 58.200 0.007 0.000 0.988 641 S CB -0.168 62.831 63.200 -0.335 0.000 0.838 641 S HN 0.274 nan 8.310 nan 0.000 0.462 642 L N 1.247 122.663 121.223 0.322 0.000 2.083 642 L HA -0.145 4.195 4.340 0.001 0.000 0.209 642 L C 2.583 179.594 176.870 0.235 0.000 1.083 642 L CA 1.275 56.312 54.840 0.328 0.000 0.752 642 L CB -0.459 41.732 42.059 0.220 0.000 0.899 642 L HN 0.364 nan 8.230 nan 0.000 0.433 643 E N -0.436 119.867 120.200 0.171 0.000 2.072 643 E HA -0.188 4.163 4.350 0.001 0.000 0.191 643 E C 2.313 179.011 176.600 0.164 0.000 0.985 643 E CA 1.540 58.026 56.400 0.144 0.000 0.801 643 E CB -0.005 29.750 29.700 0.092 0.000 0.750 643 E HN 0.537 nan 8.360 nan 0.000 0.452 644 S N 1.041 116.830 115.700 0.147 0.000 2.383 644 S HA -0.143 4.328 4.470 0.001 0.000 0.227 644 S C 2.079 176.729 174.600 0.084 0.000 1.026 644 S CA 0.625 58.889 58.200 0.107 0.000 0.981 644 S CB -0.320 62.938 63.200 0.096 0.000 0.818 644 S HN 0.144 nan 8.310 nan 0.000 0.472 645 L N 2.338 123.635 121.223 0.124 0.000 2.017 645 L HA -0.115 4.225 4.340 0.001 0.000 0.208 645 L C 2.605 179.532 176.870 0.095 0.000 1.073 645 L CA 2.294 57.157 54.840 0.039 0.000 0.745 645 L CB -1.191 40.951 42.059 0.139 0.000 0.894 645 L HN 0.559 nan 8.230 nan 0.000 0.432 646 H N -1.405 117.700 119.070 0.058 0.000 2.321 646 H HA -0.161 4.395 4.556 -0.000 0.000 0.300 646 H C 2.252 177.574 175.328 -0.010 0.000 1.087 646 H CA 1.709 57.770 56.048 0.021 0.000 1.319 646 H CB -0.008 29.779 29.762 0.042 0.000 1.379 646 H HN 0.509 nan 8.280 nan 0.000 0.501 647 S N -0.212 115.486 115.700 -0.003 0.000 2.365 647 S HA -0.216 4.254 4.470 0.001 0.000 0.225 647 S C 2.145 176.675 174.600 -0.117 0.000 1.039 647 S CA 1.575 59.735 58.200 -0.066 0.000 1.033 647 S CB -0.827 62.402 63.200 0.047 0.000 0.887 647 S HN 0.516 nan 8.310 nan 0.000 0.447 648 F N 1.497 121.329 119.950 -0.197 0.000 2.113 648 F HA -0.026 4.502 4.527 0.000 0.000 0.297 648 F C 2.148 177.754 175.800 -0.323 0.000 1.103 648 F CA 1.623 59.489 58.000 -0.224 0.000 1.248 648 F CB -0.421 38.449 39.000 -0.217 0.000 0.999 648 F HN 0.072 nan 8.300 nan 0.000 0.475 649 V N 0.519 120.177 119.914 -0.428 0.000 2.358 649 V HA -0.267 3.853 4.120 0.001 0.000 0.246 649 V C 2.706 178.431 176.094 -0.616 0.000 1.047 649 V CA 1.628 63.475 62.300 -0.755 0.000 1.035 649 V CB -1.309 30.153 31.823 -0.601 0.000 0.658 649 V HN 0.499 nan 8.190 nan 0.000 0.452 650 A N 0.055 122.568 122.820 -0.513 0.000 1.883 650 A HA -0.169 4.152 4.320 0.001 0.000 0.217 650 A C 2.424 179.822 177.584 -0.311 0.000 1.186 650 A CA 2.270 54.061 52.037 -0.411 0.000 0.624 650 A CB -0.804 17.880 19.000 -0.527 0.000 0.822 650 A HN 0.568 nan 8.150 nan 0.000 0.444 651 A N -0.247 122.369 122.820 -0.341 0.000 1.873 651 A HA 0.185 4.506 4.320 0.001 0.000 0.215 651 A C 2.542 179.941 177.584 -0.307 0.000 1.186 651 A CA 2.142 54.010 52.037 -0.282 0.000 0.616 651 A CB -1.116 17.726 19.000 -0.264 0.000 0.823 651 A HN 1.090 nan 8.150 nan 0.000 0.442 652 A N -1.044 121.480 122.820 -0.494 0.000 1.883 652 A HA -0.121 4.199 4.320 0.001 0.000 0.217 652 A C 2.307 179.824 177.584 -0.112 0.000 1.186 652 A CA 2.393 54.204 52.037 -0.375 0.000 0.624 652 A CB -1.382 17.267 19.000 -0.584 0.000 0.822 652 A HN 0.422 nan 8.150 nan 0.000 0.444 653 T N -0.020 114.455 114.554 -0.132 0.000 2.788 653 T HA -0.156 4.194 4.350 0.001 0.000 0.268 653 T C 1.930 176.650 174.700 0.034 0.000 1.044 653 T CA 1.899 64.019 62.100 0.034 0.000 1.139 653 T CB -0.229 68.638 68.868 -0.002 0.000 0.867 653 T HN 0.828 nan 8.240 nan 0.000 0.454 654 K N 0.854 121.243 120.400 -0.019 0.000 2.167 654 K HA 0.011 4.332 4.320 0.001 0.000 0.203 654 K C 1.959 178.602 176.600 0.072 0.000 1.052 654 K CA 0.992 57.294 56.287 0.025 0.000 0.956 654 K CB 0.050 32.544 32.500 -0.009 0.000 0.735 654 K HN 0.073 nan 8.250 nan 0.000 0.451 655 E N 1.353 121.568 120.200 0.024 0.000 2.106 655 E HA -0.097 4.254 4.350 0.001 0.000 0.192 655 E C 2.123 178.825 176.600 0.170 0.000 0.984 655 E CA 0.878 57.315 56.400 0.061 0.000 0.806 655 E CB -0.164 29.513 29.700 -0.038 0.000 0.750 655 E HN 0.386 nan 8.360 nan 0.000 0.458 656 L N 0.067 121.373 121.223 0.138 0.000 2.093 656 L HA -0.102 4.238 4.340 0.001 0.000 0.208 656 L C 2.613 179.585 176.870 0.170 0.000 1.085 656 L CA 0.863 55.802 54.840 0.164 0.000 0.755 656 L CB -0.320 41.826 42.059 0.144 0.000 0.904 656 L HN 0.126 nan 8.230 nan 0.000 0.435 657 M N -1.838 117.856 119.600 0.156 0.000 2.117 657 M HA -0.256 4.224 4.480 0.001 0.000 0.262 657 M C 2.185 178.583 176.300 0.163 0.000 1.065 657 M CA 2.003 57.385 55.300 0.135 0.000 1.114 657 M CB -0.512 32.156 32.600 0.112 0.000 1.361 657 M HN 0.348 nan 8.290 nan 0.000 0.408 658 W N 1.322 122.646 121.300 0.040 0.000 2.335 658 W HA -0.195 4.467 4.660 0.002 0.000 0.311 658 W C 1.860 178.413 176.519 0.057 0.000 1.213 658 W CA 1.478 58.848 57.345 0.040 0.000 1.274 658 W CB -0.243 29.236 29.460 0.031 0.000 1.148 658 W HN 0.046 nan 8.180 nan 0.000 0.498 659 L N 0.560 122.035 121.223 0.420 0.000 2.046 659 L HA -0.288 4.052 4.340 0.001 0.000 0.208 659 L C 2.633 179.548 176.870 0.074 0.000 1.077 659 L CA 1.823 56.834 54.840 0.285 0.000 0.747 659 L CB -1.141 41.127 42.059 0.347 0.000 0.896 659 L HN 0.231 nan 8.230 nan 0.000 0.432 660 N N 0.237 118.989 118.700 0.087 0.000 2.188 660 N HA -0.194 4.547 4.740 0.001 0.000 0.184 660 N C 1.635 177.140 175.510 -0.009 0.000 1.018 660 N CA 1.276 54.365 53.050 0.066 0.000 0.858 660 N CB 0.166 38.700 38.487 0.079 0.000 0.989 660 N HN 0.464 nan 8.380 nan 0.000 0.426 661 E N 0.342 120.492 120.200 -0.082 0.000 2.072 661 E HA -0.153 4.198 4.350 0.001 0.000 0.190 661 E C 1.831 178.292 176.600 -0.232 0.000 0.982 661 E CA 0.790 57.106 56.400 -0.141 0.000 0.803 661 E CB 0.023 29.622 29.700 -0.168 0.000 0.755 661 E HN 0.120 nan 8.360 nan 0.000 0.453 662 K N 1.616 121.763 120.400 -0.422 0.000 2.057 662 K HA -0.170 4.150 4.320 0.001 0.000 0.207 662 K C 1.722 178.188 176.600 -0.223 0.000 1.049 662 K CA 1.429 57.428 56.287 -0.480 0.000 0.931 662 K CB -0.027 31.955 32.500 -0.864 0.000 0.714 662 K HN 0.096 nan 8.250 nan 0.000 0.440 663 E N 0.046 120.164 120.200 -0.136 0.000 2.051 663 E HA -0.185 4.166 4.350 0.001 0.000 0.192 663 E C 1.966 178.582 176.600 0.027 0.000 0.991 663 E CA 1.507 57.879 56.400 -0.047 0.000 0.799 663 E CB -0.073 29.668 29.700 0.068 0.000 0.748 663 E HN 0.402 nan 8.360 nan 0.000 0.449 664 E N 0.664 120.881 120.200 0.029 0.000 2.077 664 E HA -0.239 4.112 4.350 0.001 0.000 0.193 664 E C 2.144 178.765 176.600 0.036 0.000 0.989 664 E CA 0.971 57.399 56.400 0.046 0.000 0.800 664 E CB -0.058 29.659 29.700 0.027 0.000 0.746 664 E HN 0.284 nan 8.360 nan 0.000 0.452 665 E N 0.869 121.064 120.200 -0.008 0.000 2.031 665 E HA -0.228 4.123 4.350 0.001 0.000 0.193 665 E C 1.911 178.557 176.600 0.078 0.000 0.994 665 E CA 1.057 57.459 56.400 0.004 0.000 0.800 665 E CB 0.179 29.842 29.700 -0.061 0.000 0.752 665 E HN 0.127 nan 8.360 nan 0.000 0.447 666 E N 0.271 120.524 120.200 0.088 0.000 2.106 666 E HA -0.124 4.227 4.350 0.001 0.000 0.192 666 E C 2.312 179.135 176.600 0.371 0.000 0.984 666 E CA 0.763 57.313 56.400 0.250 0.000 0.806 666 E CB -0.206 29.587 29.700 0.155 0.000 0.750 666 E HN 0.218 nan 8.360 nan 0.000 0.458 667 V N 1.063 121.107 119.914 0.217 0.000 2.490 667 V HA -0.166 3.954 4.120 0.001 0.000 0.250 667 V C 2.353 178.559 176.094 0.187 0.000 1.061 667 V CA 1.897 64.330 62.300 0.221 0.000 1.064 667 V CB -0.954 30.982 31.823 0.188 0.000 0.670 667 V HN 0.322 nan 8.190 nan 0.000 0.461 668 G N -0.962 107.920 108.800 0.136 0.000 2.402 668 G HA2 -0.207 3.754 3.960 0.001 0.000 0.216 668 G HA3 -0.207 3.754 3.960 0.001 0.000 0.216 668 G C 0.629 175.541 174.900 0.020 0.000 1.162 668 G CA 0.055 45.196 45.100 0.068 0.000 0.777 668 G HN 0.445 nan 8.290 nan 0.000 0.539 669 F N 1.745 121.612 119.950 -0.139 0.000 2.602 669 F HA 0.169 4.697 4.527 0.002 0.000 0.367 669 F C 0.360 175.826 175.800 -0.557 0.000 1.126 669 F CA -0.690 57.066 58.000 -0.406 0.000 1.321 669 F CB 0.700 39.321 39.000 -0.632 0.000 1.094 669 F HN -0.026 nan 8.300 nan 0.000 0.594 670 D N 5.629 125.269 120.400 -1.266 0.000 2.374 670 D HA 0.013 4.654 4.640 0.001 0.000 0.240 670 D C -0.107 175.733 176.300 -0.767 0.000 1.229 670 D CA -0.048 53.465 54.000 -0.813 0.000 0.895 670 D CB 0.057 40.468 40.800 -0.648 0.000 1.046 670 D HN 0.572 nan 8.370 nan 0.000 0.498 671 W N 2.259 123.438 121.300 -0.201 0.000 3.077 671 W HA 0.035 4.695 4.660 -0.000 0.000 0.266 671 W C 1.643 178.020 176.519 -0.237 0.000 1.300 671 W CA -0.412 56.824 57.345 -0.181 0.000 1.586 671 W CB -0.026 29.223 29.460 -0.351 0.000 1.103 671 W HN 0.280 nan 8.180 nan 0.000 0.652 672 S N 0.161 115.841 115.700 -0.033 0.000 2.612 672 S HA -0.056 4.415 4.470 0.001 0.000 0.253 672 S C 1.150 175.805 174.600 0.091 0.000 1.346 672 S CA -0.074 58.171 58.200 0.074 0.000 0.976 672 S CB 0.652 63.873 63.200 0.035 0.000 0.949 672 S HN 0.143 nan 8.310 nan 0.000 0.584 673 D N 0.585 121.048 120.400 0.104 0.000 2.218 673 D HA -0.094 4.546 4.640 0.001 0.000 0.204 673 D C 2.024 178.338 176.300 0.022 0.000 0.976 673 D CA 1.027 55.066 54.000 0.066 0.000 0.853 673 D CB -0.116 40.718 40.800 0.056 0.000 0.939 673 D HN 0.551 nan 8.370 nan 0.000 0.481 674 R N 0.564 121.064 120.500 0.000 0.000 2.241 674 R HA -0.065 4.276 4.340 0.001 0.000 0.224 674 R C 0.918 177.185 176.300 -0.055 0.000 1.101 674 R CA 0.264 56.346 56.100 -0.029 0.000 0.995 674 R CB -0.172 30.102 30.300 -0.043 0.000 0.870 674 R HN -0.030 nan 8.270 nan 0.000 0.463 675 N N 1.039 119.701 118.700 -0.064 0.000 2.500 675 N HA -0.007 4.734 4.740 0.001 0.000 0.236 675 N C 0.336 175.834 175.510 -0.020 0.000 1.022 675 N CA 0.044 53.044 53.050 -0.084 0.000 0.935 675 N CB 1.328 39.717 38.487 -0.165 0.000 1.147 675 N HN 0.062 nan 8.380 nan 0.000 0.512 676 T N -0.422 114.123 114.554 -0.015 0.000 3.088 676 T HA 0.017 4.367 4.350 0.001 0.000 0.259 676 T C 0.856 175.569 174.700 0.021 0.000 1.122 676 T CA 0.024 62.128 62.100 0.008 0.000 1.095 676 T CB -0.091 68.778 68.868 0.001 0.000 0.930 676 T HN 0.263 nan 8.240 nan 0.000 0.508 677 N N 1.547 120.259 118.700 0.019 0.000 3.050 677 N HA 0.143 4.884 4.740 0.001 0.000 0.289 677 N C 0.911 176.463 175.510 0.071 0.000 1.209 677 N CA -0.266 52.807 53.050 0.038 0.000 1.154 677 N CB 0.418 38.925 38.487 0.032 0.000 1.444 677 N HN 0.271 nan 8.380 nan 0.000 0.529 678 M N 1.328 120.971 119.600 0.072 0.000 2.159 678 M HA -0.085 4.395 4.480 0.001 0.000 0.263 678 M C 1.433 177.794 176.300 0.101 0.000 1.063 678 M CA 1.706 57.063 55.300 0.095 0.000 1.110 678 M CB -0.617 32.027 32.600 0.074 0.000 1.374 678 M HN 0.221 nan 8.290 nan 0.000 0.411 679 T N 0.640 115.240 114.554 0.077 0.000 2.746 679 T HA -0.069 4.282 4.350 0.001 0.000 0.267 679 T C 1.836 176.590 174.700 0.089 0.000 1.039 679 T CA 1.665 63.809 62.100 0.073 0.000 1.142 679 T CB -0.712 68.187 68.868 0.053 0.000 0.866 679 T HN 0.576 nan 8.240 nan 0.000 0.444 680 A N 1.822 124.696 122.820 0.091 0.000 1.902 680 A HA -0.110 4.211 4.320 0.001 0.000 0.217 680 A C 2.263 179.928 177.584 0.136 0.000 1.181 680 A CA 1.460 53.555 52.037 0.097 0.000 0.623 680 A CB -0.420 18.636 19.000 0.094 0.000 0.818 680 A HN 0.440 nan 8.150 nan 0.000 0.443 681 K N -0.053 120.466 120.400 0.199 0.000 2.032 681 K HA -0.178 4.142 4.320 0.001 0.000 0.209 681 K C 2.039 178.850 176.600 0.352 0.000 1.048 681 K CA 1.777 58.264 56.287 0.334 0.000 0.927 681 K CB -0.227 32.524 32.500 0.417 0.000 0.712 681 K HN 0.430 nan 8.250 nan 0.000 0.441 682 K N 0.964 121.502 120.400 0.230 0.000 2.147 682 K HA -0.153 4.167 4.320 0.001 0.000 0.205 682 K C 1.996 178.717 176.600 0.202 0.000 1.049 682 K CA 1.311 57.719 56.287 0.202 0.000 0.936 682 K CB 0.021 32.599 32.500 0.129 0.000 0.722 682 K HN 0.253 nan 8.250 nan 0.000 0.446 683 E N 0.183 120.469 120.200 0.144 0.000 2.107 683 E HA -0.085 4.266 4.350 0.001 0.000 0.191 683 E C 2.037 178.685 176.600 0.080 0.000 0.982 683 E CA 0.887 57.344 56.400 0.095 0.000 0.809 683 E CB 0.138 29.876 29.700 0.062 0.000 0.756 683 E HN 0.151 nan 8.360 nan 0.000 0.459 684 S N 0.649 116.399 115.700 0.083 0.000 2.356 684 S HA -0.198 4.272 4.470 0.001 0.000 0.223 684 S C 1.795 176.475 174.600 0.133 0.000 1.032 684 S CA 1.157 59.372 58.200 0.024 0.000 1.005 684 S CB -0.439 62.646 63.200 -0.193 0.000 0.867 684 S HN 0.363 nan 8.310 nan 0.000 0.449 685 Y N 2.240 122.615 120.300 0.125 0.000 2.128 685 Y HA -0.175 4.376 4.550 0.002 0.000 0.284 685 Y C 2.798 178.695 175.900 -0.005 0.000 1.154 685 Y CA 1.561 59.675 58.100 0.022 0.000 1.149 685 Y CB -0.820 37.615 38.460 -0.042 0.000 0.976 685 Y HN 0.259 nan 8.280 nan 0.000 0.505 686 S N -0.068 115.639 115.700 0.012 0.000 2.368 686 S HA -0.215 4.256 4.470 0.001 0.000 0.225 686 S C 2.255 176.793 174.600 -0.105 0.000 1.030 686 S CA 1.402 59.555 58.200 -0.079 0.000 0.999 686 S CB -0.874 62.350 63.200 0.040 0.000 0.844 686 S HN 0.644 nan 8.310 nan 0.000 0.459 687 A N 1.375 124.167 122.820 -0.047 0.000 1.898 687 A HA 0.028 4.348 4.320 0.001 0.000 0.216 687 A C 2.161 179.718 177.584 -0.044 0.000 1.181 687 A CA 1.615 53.634 52.037 -0.031 0.000 0.620 687 A CB -0.911 18.084 19.000 -0.009 0.000 0.819 687 A HN 0.598 nan 8.150 nan 0.000 0.442 688 L N -0.762 120.414 121.223 -0.078 0.000 1.989 688 L HA -0.189 4.152 4.340 0.001 0.000 0.211 688 L C 2.273 179.075 176.870 -0.112 0.000 1.071 688 L CA 2.284 57.079 54.840 -0.075 0.000 0.749 688 L CB -0.511 41.484 42.059 -0.106 0.000 0.890 688 L HN 0.300 nan 8.230 nan 0.000 0.431 689 M N -0.712 118.725 119.600 -0.272 0.000 2.159 689 M HA -0.164 4.316 4.480 0.001 0.000 0.263 689 M C 2.444 178.684 176.300 -0.101 0.000 1.063 689 M CA 1.494 56.645 55.300 -0.249 0.000 1.110 689 M CB -1.366 30.987 32.600 -0.412 0.000 1.374 689 M HN 0.309 nan 8.290 nan 0.000 0.411 690 R N 0.172 120.626 120.500 -0.078 0.000 2.081 690 R HA -0.122 4.219 4.340 0.001 0.000 0.235 690 R C 2.143 178.443 176.300 0.001 0.000 1.131 690 R CA 1.269 57.351 56.100 -0.030 0.000 0.960 690 R CB -0.169 30.117 30.300 -0.024 0.000 0.856 690 R HN 0.535 nan 8.270 nan 0.000 0.436 691 E N 0.547 120.767 120.200 0.034 0.000 2.077 691 E HA -0.188 4.163 4.350 0.001 0.000 0.193 691 E C 2.055 178.696 176.600 0.067 0.000 0.989 691 E CA 1.023 57.468 56.400 0.075 0.000 0.800 691 E CB -0.081 29.749 29.700 0.217 0.000 0.746 691 E HN 0.316 nan 8.360 nan 0.000 0.452 692 L N 0.966 122.264 121.223 0.124 0.000 2.141 692 L HA -0.162 4.179 4.340 0.001 0.000 0.209 692 L C 2.265 179.254 176.870 0.197 0.000 1.094 692 L CA 0.987 55.956 54.840 0.216 0.000 0.763 692 L CB -0.368 41.792 42.059 0.168 0.000 0.908 692 L HN 0.124 nan 8.230 nan 0.000 0.437 693 E N 0.276 120.528 120.200 0.087 0.000 2.110 693 E HA -0.216 4.135 4.350 0.001 0.000 0.193 693 E C 2.307 178.907 176.600 0.001 0.000 0.988 693 E CA 1.065 57.498 56.400 0.055 0.000 0.804 693 E CB -0.089 29.621 29.700 0.016 0.000 0.745 693 E HN 0.502 nan 8.360 nan 0.000 0.458 694 L N 0.715 121.918 121.223 -0.034 0.000 2.044 694 L HA -0.129 4.211 4.340 0.001 0.000 0.205 694 L C 2.412 179.188 176.870 -0.158 0.000 1.075 694 L CA 0.741 55.526 54.840 -0.092 0.000 0.747 694 L CB -0.296 41.701 42.059 -0.102 0.000 0.903 694 L HN -0.037 nan 8.230 nan 0.000 0.435 695 K N 0.332 120.621 120.400 -0.186 0.000 2.103 695 K HA -0.227 4.094 4.320 0.001 0.000 0.207 695 K C 1.880 178.257 176.600 -0.372 0.000 1.048 695 K CA 1.221 57.330 56.287 -0.296 0.000 0.930 695 K CB -0.260 32.072 32.500 -0.280 0.000 0.716 695 K HN 0.368 nan 8.250 nan 0.000 0.444 696 E N 0.953 120.971 120.200 -0.305 0.000 2.085 696 E HA -0.208 4.142 4.350 0.001 0.000 0.194 696 E C 1.592 177.975 176.600 -0.361 0.000 0.994 696 E CA 1.235 57.335 56.400 -0.499 0.000 0.801 696 E CB 0.238 29.884 29.700 -0.089 0.000 0.743 696 E HN 0.093 nan 8.360 nan 0.000 0.453 697 K N 0.857 121.127 120.400 -0.216 0.000 2.002 697 K HA -0.171 4.149 4.320 0.001 0.000 0.209 697 K C 2.169 178.654 176.600 -0.193 0.000 1.048 697 K CA 1.106 57.292 56.287 -0.168 0.000 0.930 697 K CB -0.505 31.923 32.500 -0.120 0.000 0.714 697 K HN 0.097 nan 8.250 nan 0.000 0.438 698 K N 0.840 121.110 120.400 -0.217 0.000 2.009 698 K HA -0.086 4.235 4.320 0.001 0.000 0.210 698 K C 2.302 178.768 176.600 -0.224 0.000 1.049 698 K CA 1.358 57.519 56.287 -0.209 0.000 0.929 698 K CB -0.157 32.199 32.500 -0.241 0.000 0.714 698 K HN 0.050 nan 8.250 nan 0.000 0.440 699 I N 0.700 121.083 120.570 -0.312 0.000 2.315 699 I HA -0.254 3.916 4.170 0.001 0.000 0.248 699 I C 2.350 178.314 176.117 -0.254 0.000 1.117 699 I CA 0.924 62.036 61.300 -0.314 0.000 1.404 699 I CB -0.229 37.480 38.000 -0.486 0.000 1.071 699 I HN 0.127 nan 8.210 nan 0.000 0.419 700 K N 1.654 121.887 120.400 -0.279 0.000 2.063 700 K HA -0.256 4.065 4.320 0.001 0.000 0.208 700 K C 1.961 178.495 176.600 -0.110 0.000 1.048 700 K CA 1.805 57.982 56.287 -0.182 0.000 0.928 700 K CB -0.316 32.082 32.500 -0.169 0.000 0.713 700 K HN 0.367 nan 8.250 nan 0.000 0.442 701 E N 0.026 120.159 120.200 -0.112 0.000 2.077 701 E HA -0.200 4.151 4.350 0.001 0.000 0.193 701 E C 2.064 178.642 176.600 -0.037 0.000 0.989 701 E CA 1.260 57.616 56.400 -0.072 0.000 0.800 701 E CB -0.193 29.458 29.700 -0.082 0.000 0.746 701 E HN 0.372 nan 8.360 nan 0.000 0.452 702 L N 0.654 121.849 121.223 -0.048 0.000 2.012 702 L HA -0.250 4.091 4.340 0.001 0.000 0.210 702 L C 2.815 179.772 176.870 0.144 0.000 1.073 702 L CA 1.349 56.202 54.840 0.021 0.000 0.748 702 L CB -0.334 41.679 42.059 -0.076 0.000 0.891 702 L HN 0.298 nan 8.230 nan 0.000 0.431 703 Q N -0.420 119.417 119.800 0.062 0.000 2.124 703 Q HA -0.188 4.153 4.340 0.001 0.000 0.202 703 Q C 1.937 177.957 176.000 0.033 0.000 0.977 703 Q CA 1.220 57.069 55.803 0.077 0.000 0.850 703 Q CB -0.454 28.290 28.738 0.010 0.000 0.901 703 Q HN 0.565 nan 8.270 nan 0.000 0.429 704 N N 0.854 119.556 118.700 0.003 0.000 2.084 704 N HA -0.119 4.621 4.740 0.001 0.000 0.190 704 N C 1.725 177.218 175.510 -0.028 0.000 1.030 704 N CA 1.447 54.485 53.050 -0.019 0.000 0.849 704 N CB -0.346 38.125 38.487 -0.027 0.000 1.012 704 N HN 0.246 nan 8.380 nan 0.000 0.423 705 A N 0.629 123.453 122.820 0.006 0.000 1.908 705 A HA -0.046 4.274 4.320 0.001 0.000 0.218 705 A C 2.387 179.877 177.584 -0.158 0.000 1.181 705 A CA 2.055 54.085 52.037 -0.012 0.000 0.627 705 A CB -1.253 17.804 19.000 0.094 0.000 0.818 705 A HN 0.372 nan 8.150 nan 0.000 0.445 706 G N -0.216 108.464 108.800 -0.200 0.000 2.421 706 G HA2 -0.257 3.704 3.960 0.001 0.000 0.216 706 G HA3 -0.257 3.704 3.960 0.001 0.000 0.216 706 G C 1.140 175.830 174.900 -0.349 0.000 1.171 706 G CA 1.229 45.952 45.100 -0.629 0.000 0.775 706 G HN 0.452 nan 8.290 nan 0.000 0.543 707 D N -0.003 120.296 120.400 -0.168 0.000 2.133 707 D HA -0.087 4.553 4.640 0.001 0.000 0.195 707 D C 2.419 178.645 176.300 -0.123 0.000 0.997 707 D CA 0.643 54.572 54.000 -0.118 0.000 0.840 707 D CB -0.229 40.531 40.800 -0.066 0.000 0.947 707 D HN 0.249 nan 8.370 nan 0.000 0.452 708 R N 0.126 120.552 120.500 -0.124 0.000 2.073 708 R HA -0.042 4.298 4.340 0.001 0.000 0.234 708 R C 2.517 178.745 176.300 -0.121 0.000 1.134 708 R CA 0.624 56.663 56.100 -0.101 0.000 0.952 708 R CB -0.352 29.900 30.300 -0.081 0.000 0.850 708 R HN 0.206 nan 8.270 nan 0.000 0.433 709 L N 0.726 121.835 121.223 -0.191 0.000 2.081 709 L HA -0.254 4.086 4.340 0.001 0.000 0.212 709 L C 2.390 179.174 176.870 -0.142 0.000 1.080 709 L CA 1.345 56.064 54.840 -0.202 0.000 0.754 709 L CB -0.456 41.347 42.059 -0.426 0.000 0.893 709 L HN 0.287 nan 8.230 nan 0.000 0.433 710 L N -0.895 120.228 121.223 -0.166 0.000 2.156 710 L HA -0.145 4.196 4.340 0.001 0.000 0.208 710 L C 2.663 179.488 176.870 -0.076 0.000 1.095 710 L CA 0.964 55.735 54.840 -0.116 0.000 0.770 710 L CB -0.350 41.639 42.059 -0.117 0.000 0.914 710 L HN 0.151 nan 8.230 nan 0.000 0.439 711 R N 0.127 120.583 120.500 -0.074 0.000 2.189 711 R HA -0.093 4.247 4.340 0.001 0.000 0.218 711 R C 1.409 177.680 176.300 -0.048 0.000 1.074 711 R CA 0.738 56.805 56.100 -0.054 0.000 0.991 711 R CB 0.002 30.272 30.300 -0.050 0.000 0.883 711 R HN 0.394 nan 8.270 nan 0.000 0.457 712 E N 0.387 120.557 120.200 -0.050 0.000 2.437 712 E HA -0.047 4.303 4.350 0.001 0.000 0.189 712 E C -0.501 176.068 176.600 -0.052 0.000 1.054 712 E CA -0.088 56.285 56.400 -0.044 0.000 0.874 712 E CB 0.242 29.919 29.700 -0.037 0.000 1.011 712 E HN 0.117 nan 8.360 nan 0.000 0.474 713 D N 1.367 121.736 120.400 -0.052 0.000 2.708 713 D HA -0.242 4.399 4.640 0.001 0.000 0.236 713 D C -0.374 175.872 176.300 -0.090 0.000 1.146 713 D CA 0.453 54.416 54.000 -0.063 0.000 0.662 713 D CB -1.336 39.427 40.800 -0.061 0.000 1.059 713 D HN 0.371 nan 8.370 nan 0.000 0.428 714 H N -0.159 118.799 119.070 -0.188 0.000 3.115 714 H HA 0.002 4.558 4.556 0.001 0.000 0.324 714 H C -1.238 173.883 175.328 -0.343 0.000 1.007 714 H CA 0.262 56.146 56.048 -0.272 0.000 1.385 714 H CB 1.096 30.687 29.762 -0.285 0.000 1.351 714 H HN 0.165 nan 8.280 nan 0.000 0.592 715 P HA -0.045 nan 4.420 nan 0.000 0.223 715 P C 0.268 177.192 177.300 -0.626 0.000 1.151 715 P CA 0.972 63.696 63.100 -0.627 0.000 0.787 715 P CB 0.272 31.415 31.700 -0.928 0.000 0.788 716 A N 0.279 122.838 122.820 -0.436 0.000 3.012 716 A HA 0.201 4.521 4.320 0.001 0.000 0.295 716 A C 2.061 179.593 177.584 -0.086 0.000 1.338 716 A CA -0.473 51.410 52.037 -0.257 0.000 0.981 716 A CB -1.081 17.816 19.000 -0.172 0.000 1.091 716 A HN -0.011 nan 8.150 nan 0.000 0.602 717 R N 0.784 121.237 120.500 -0.077 0.000 2.113 717 R HA -0.154 4.186 4.340 0.001 0.000 0.244 717 R C -1.087 175.195 176.300 -0.029 0.000 1.142 717 R CA 2.468 58.526 56.100 -0.069 0.000 0.953 717 R CB -1.128 29.138 30.300 -0.056 0.000 0.860 717 R HN 0.378 nan 8.270 nan 0.000 0.438 718 P HA -0.110 nan 4.420 nan 0.000 0.215 718 P C 0.995 178.343 177.300 0.081 0.000 1.157 718 P CA 1.927 65.050 63.100 0.040 0.000 0.874 718 P CB -0.143 31.590 31.700 0.054 0.000 0.790 719 T N -0.852 113.768 114.554 0.110 0.000 2.746 719 T HA -0.089 4.261 4.350 0.001 0.000 0.267 719 T C 1.847 176.725 174.700 0.296 0.000 1.039 719 T CA 1.218 63.450 62.100 0.221 0.000 1.142 719 T CB -1.017 67.983 68.868 0.220 0.000 0.866 719 T HN -0.116 nan 8.240 nan 0.000 0.444 720 V N 1.623 121.603 119.914 0.110 0.000 2.261 720 V HA -0.177 3.943 4.120 0.001 0.000 0.246 720 V C 2.505 178.690 176.094 0.152 0.000 1.047 720 V CA 1.706 64.038 62.300 0.054 0.000 1.015 720 V CB -0.619 31.012 31.823 -0.319 0.000 0.642 720 V HN 0.536 nan 8.190 nan 0.000 0.446 721 E N 0.048 120.286 120.200 0.064 0.000 2.118 721 E HA -0.228 4.123 4.350 0.001 0.000 0.195 721 E C 2.410 179.073 176.600 0.105 0.000 0.992 721 E CA 1.535 57.974 56.400 0.065 0.000 0.804 721 E CB -0.287 29.428 29.700 0.024 0.000 0.741 721 E HN 0.547 nan 8.360 nan 0.000 0.458 722 S N 0.082 115.850 115.700 0.114 0.000 2.359 722 S HA -0.168 4.302 4.470 0.001 0.000 0.224 722 S C 1.717 176.315 174.600 -0.003 0.000 1.035 722 S CA 1.096 59.316 58.200 0.033 0.000 1.018 722 S CB -0.256 62.945 63.200 0.002 0.000 0.876 722 S HN 0.218 nan 8.310 nan 0.000 0.448 723 F N 1.607 121.626 119.950 0.115 0.000 2.325 723 F HA 0.085 4.613 4.527 0.002 0.000 0.299 723 F C 2.744 178.614 175.800 0.117 0.000 1.090 723 F CA 0.986 59.048 58.000 0.104 0.000 1.392 723 F CB -0.262 38.795 39.000 0.095 0.000 1.053 723 F HN 0.285 nan 8.300 nan 0.000 0.521 724 Q N -0.166 119.829 119.800 0.325 0.000 2.079 724 Q HA -0.154 4.186 4.340 0.001 0.000 0.200 724 Q C 2.565 178.643 176.000 0.131 0.000 0.974 724 Q CA 1.354 57.293 55.803 0.227 0.000 0.840 724 Q CB -0.423 28.420 28.738 0.176 0.000 0.898 724 Q HN 0.433 nan 8.270 nan 0.000 0.430 725 A N 1.211 124.086 122.820 0.093 0.000 1.902 725 A HA -0.116 4.205 4.320 0.001 0.000 0.217 725 A C 2.305 179.922 177.584 0.054 0.000 1.181 725 A CA 1.572 53.645 52.037 0.059 0.000 0.623 725 A CB -0.741 18.278 19.000 0.031 0.000 0.818 725 A HN 0.391 nan 8.150 nan 0.000 0.443 726 A N -0.097 122.736 122.820 0.022 0.000 1.877 726 A HA -0.074 4.246 4.320 0.001 0.000 0.216 726 A C 2.187 179.821 177.584 0.083 0.000 1.186 726 A CA 1.536 53.578 52.037 0.008 0.000 0.620 726 A CB -0.707 18.231 19.000 -0.103 0.000 0.822 726 A HN 0.470 nan 8.150 nan 0.000 0.443 727 L N -1.078 120.209 121.223 0.106 0.000 1.990 727 L HA -0.292 4.049 4.340 0.001 0.000 0.213 727 L C 2.934 179.909 176.870 0.175 0.000 1.072 727 L CA 1.996 56.914 54.840 0.130 0.000 0.755 727 L CB -0.565 41.548 42.059 0.089 0.000 0.889 727 L HN 0.493 nan 8.230 nan 0.000 0.432 728 Q N -0.136 119.754 119.800 0.149 0.000 2.061 728 Q HA -0.186 4.154 4.340 0.001 0.000 0.204 728 Q C 2.086 178.210 176.000 0.208 0.000 0.984 728 Q CA 2.627 58.539 55.803 0.181 0.000 0.846 728 Q CB -0.523 28.291 28.738 0.127 0.000 0.902 728 Q HN 0.374 nan 8.270 nan 0.000 0.421 729 T N 0.839 115.486 114.554 0.154 0.000 2.684 729 T HA -0.170 4.181 4.350 0.001 0.000 0.267 729 T C 1.598 176.425 174.700 0.212 0.000 1.036 729 T CA 1.517 63.705 62.100 0.147 0.000 1.148 729 T CB -0.177 68.745 68.868 0.089 0.000 0.863 729 T HN 0.315 nan 8.240 nan 0.000 0.436 730 Q N -0.369 119.572 119.800 0.234 0.000 2.123 730 Q HA -0.029 4.311 4.340 0.001 0.000 0.199 730 Q C 2.039 178.226 176.000 0.313 0.000 0.966 730 Q CA 0.869 56.848 55.803 0.293 0.000 0.845 730 Q CB -0.502 28.393 28.738 0.262 0.000 0.907 730 Q HN 0.699 nan 8.270 nan 0.000 0.439 731 W N 1.254 122.622 121.300 0.113 0.000 2.358 731 W HA -0.175 4.486 4.660 0.002 0.000 0.303 731 W C 1.826 178.389 176.519 0.073 0.000 1.208 731 W CA 1.525 58.917 57.345 0.078 0.000 1.274 731 W CB 0.142 29.636 29.460 0.058 0.000 1.138 731 W HN 0.115 nan 8.180 nan 0.000 0.515 732 S N 0.143 115.927 115.700 0.141 0.000 2.368 732 S HA -0.256 4.215 4.470 0.001 0.000 0.225 732 S C 1.459 176.091 174.600 0.054 0.000 1.030 732 S CA 1.660 59.886 58.200 0.043 0.000 0.999 732 S CB -1.245 62.030 63.200 0.126 0.000 0.844 732 S HN 0.586 nan 8.310 nan 0.000 0.459 733 W N 1.602 122.875 121.300 -0.045 0.000 2.358 733 W HA -0.230 4.430 4.660 0.001 0.000 0.303 733 W C 2.091 178.552 176.519 -0.096 0.000 1.208 733 W CA 1.476 58.791 57.345 -0.049 0.000 1.274 733 W CB -0.267 29.186 29.460 -0.010 0.000 1.138 733 W HN 0.335 nan 8.180 nan 0.000 0.515 734 M N 1.434 120.783 119.600 -0.418 0.000 2.108 734 M HA -0.206 4.275 4.480 0.001 0.000 0.261 734 M C 2.035 177.974 176.300 -0.603 0.000 1.066 734 M CA 1.939 56.872 55.300 -0.611 0.000 1.107 734 M CB -1.039 31.316 32.600 -0.408 0.000 1.356 734 M HN 0.063 nan 8.290 nan 0.000 0.406 735 L N -0.680 120.201 121.223 -0.569 0.000 2.056 735 L HA -0.192 4.149 4.340 0.001 0.000 0.207 735 L C 2.578 179.266 176.870 -0.303 0.000 1.078 735 L CA 1.419 55.985 54.840 -0.457 0.000 0.749 735 L CB -0.947 40.847 42.059 -0.441 0.000 0.901 735 L HN 0.359 nan 8.230 nan 0.000 0.433 736 Q N 0.703 120.359 119.800 -0.239 0.000 2.084 736 Q HA -0.242 4.099 4.340 0.001 0.000 0.202 736 Q C 2.055 177.895 176.000 -0.266 0.000 0.978 736 Q CA 1.758 57.483 55.803 -0.130 0.000 0.844 736 Q CB -0.466 28.338 28.738 0.110 0.000 0.898 736 Q HN 0.346 nan 8.270 nan 0.000 0.426 737 L N -0.199 120.655 121.223 -0.616 0.000 2.042 737 L HA -0.178 4.163 4.340 0.001 0.000 0.210 737 L C 2.166 178.814 176.870 -0.370 0.000 1.076 737 L CA 1.897 56.343 54.840 -0.657 0.000 0.749 737 L CB -1.060 40.408 42.059 -0.984 0.000 0.893 737 L HN 0.433 nan 8.230 nan 0.000 0.432 738 C N -1.474 117.631 119.300 -0.326 0.000 2.413 738 C HA -0.197 4.263 4.460 0.001 0.000 0.277 738 C C 2.962 177.880 174.990 -0.121 0.000 1.265 738 C CA 0.870 59.780 59.018 -0.180 0.000 1.752 738 C CB -1.666 25.976 27.740 -0.163 0.000 1.998 738 C HN 0.758 nan 8.230 nan 0.000 0.489 739 C N -0.240 118.977 119.300 -0.139 0.000 2.432 739 C HA -0.142 4.318 4.460 0.001 0.000 0.277 739 C C 2.894 177.811 174.990 -0.122 0.000 1.249 739 C CA 1.118 60.071 59.018 -0.108 0.000 1.725 739 C CB -1.549 26.143 27.740 -0.080 0.000 2.028 739 C HN 0.745 nan 8.230 nan 0.000 0.477 740 C N 0.646 119.877 119.300 -0.114 0.000 2.413 740 C HA -0.118 4.342 4.460 0.001 0.000 0.277 740 C C 2.488 177.424 174.990 -0.090 0.000 1.265 740 C CA 0.916 59.895 59.018 -0.065 0.000 1.752 740 C CB -1.431 26.301 27.740 -0.014 0.000 1.998 740 C HN 0.576 nan 8.230 nan 0.000 0.489 741 I N 0.512 120.913 120.570 -0.283 0.000 2.163 741 I HA -0.181 3.989 4.170 0.001 0.000 0.240 741 I C 2.831 178.663 176.117 -0.474 0.000 1.081 741 I CA 1.483 62.427 61.300 -0.594 0.000 1.353 741 I CB -0.694 36.762 38.000 -0.907 0.000 1.054 741 I HN 0.366 nan 8.210 nan 0.000 0.407 742 E N 1.556 121.478 120.200 -0.463 0.000 2.160 742 E HA -0.251 4.100 4.350 0.001 0.000 0.195 742 E C 2.134 178.542 176.600 -0.321 0.000 0.991 742 E CA 1.420 57.477 56.400 -0.571 0.000 0.810 742 E CB 0.029 29.470 29.700 -0.432 0.000 0.742 742 E HN 0.483 nan 8.360 nan 0.000 0.466 743 A N -0.069 122.621 122.820 -0.217 0.000 2.125 743 A HA -0.166 4.154 4.320 0.001 0.000 0.219 743 A C 1.357 178.792 177.584 -0.248 0.000 1.156 743 A CA 1.348 53.260 52.037 -0.208 0.000 0.671 743 A CB -0.688 18.186 19.000 -0.210 0.000 0.794 743 A HN 0.299 nan 8.150 nan 0.000 0.459 744 H N -1.359 117.620 119.070 -0.152 0.000 2.539 744 H HA 0.441 4.998 4.556 0.001 0.000 0.269 744 H C 0.252 175.551 175.328 -0.049 0.000 0.980 744 H CA 0.168 56.182 56.048 -0.056 0.000 1.152 744 H CB -0.000 29.781 29.762 0.032 0.000 1.407 744 H HN 0.383 nan 8.280 nan 0.000 0.564 745 L N 0.000 121.194 121.223 -0.049 0.000 2.949 745 L HA 0.000 4.341 4.340 0.001 0.000 0.249 745 L CA 0.000 54.805 54.840 -0.059 0.000 0.813 745 L CB 0.000 41.959 42.059 -0.167 0.000 0.961 745 L HN 0.000 nan 8.230 nan 0.000 0.502