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 3k22_1_B DATA FIRST_RESID 524 DATA SEQUENCE TLPQLTPTLV SLLEVIEPEV LYAGYDSSVP DSTWRIMTTL NMLGGRQVIA DATA SEQUENCE AVKWAKAIPG FRNLHLDDQM TLLQYSWMYL MAFALGWRSY RQSXANLLCF DATA SEQUENCE APDLIINEQR MTLPGMYDQC KHMLYVSSEL HRLQVSYEEY LCMKTLLLLS DATA SEQUENCE SVPKDGLKSQ ELFDEIRMTY IKELGKAIVK REXNXSQNWQ RFYQLTKLLD DATA SEQUENCE SMHEVVENLL NYCFQTFLDK TMSIEFPEML AEIITNQIPK YSNGNIKKLL DATA SEQUENCE FHQ 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 524 T HA 0.000 nan 4.350 nan 0.000 0.228 524 T C 0.000 174.706 174.700 0.009 0.000 1.109 524 T CA 0.000 62.106 62.100 0.010 0.000 1.349 524 T CB 0.000 68.873 68.868 0.009 0.000 0.612 525 L N 1.451 122.679 121.223 0.008 0.000 2.083 525 L HA 0.238 4.576 4.340 -0.002 0.000 0.209 525 L C 0.923 177.797 176.870 0.007 0.000 1.083 525 L CA 3.035 57.879 54.840 0.007 0.000 0.752 525 L CB -2.575 39.487 42.059 0.005 0.000 0.899 525 L HN 0.543 nan 8.230 nan 0.000 0.433 526 P HA -0.039 nan 4.420 nan 0.000 0.217 526 P C 2.070 179.375 177.300 0.009 0.000 1.150 526 P CA 1.997 65.101 63.100 0.007 0.000 0.832 526 P CB -0.138 31.567 31.700 0.007 0.000 0.787 527 Q N 0.094 119.901 119.800 0.012 0.000 2.167 527 Q HA -0.093 4.246 4.340 -0.002 0.000 0.202 527 Q C 2.148 178.157 176.000 0.014 0.000 0.970 527 Q CA 1.348 57.160 55.803 0.015 0.000 0.855 527 Q CB -1.776 26.973 28.738 0.017 0.000 0.911 527 Q HN 0.274 nan 8.270 nan 0.000 0.438 528 L N 1.418 122.648 121.223 0.012 0.000 2.275 528 L HA -0.001 4.337 4.340 -0.002 0.000 0.215 528 L C 1.277 178.152 176.870 0.009 0.000 1.119 528 L CA 1.174 56.021 54.840 0.011 0.000 0.790 528 L CB -0.051 42.014 42.059 0.009 0.000 0.919 528 L HN 0.577 nan 8.230 nan 0.000 0.443 529 T N -1.165 113.393 114.554 0.007 0.000 2.910 529 T HA 0.365 4.713 4.350 -0.002 0.000 0.323 529 T C -2.275 172.429 174.700 0.006 0.000 1.091 529 T CA -1.941 60.162 62.100 0.005 0.000 0.960 529 T CB 0.510 69.379 68.868 0.002 0.000 1.024 529 T HN -0.089 nan 8.240 nan 0.000 0.509 530 P HA 0.174 nan 4.420 nan 0.000 0.271 530 P C 0.524 177.830 177.300 0.010 0.000 1.216 530 P CA -0.112 62.996 63.100 0.013 0.000 0.771 530 P CB 0.618 32.328 31.700 0.016 0.000 0.864 531 T N 0.273 114.835 114.554 0.013 0.000 2.868 531 T HA 0.072 4.420 4.350 -0.002 0.000 0.292 531 T C 1.172 175.882 174.700 0.016 0.000 1.028 531 T CA -0.722 61.384 62.100 0.010 0.000 1.059 531 T CB 0.492 69.368 68.868 0.013 0.000 0.991 531 T HN 0.137 nan 8.240 nan 0.000 0.531 532 L N 2.271 123.501 121.223 0.012 0.000 2.141 532 L HA 0.081 4.419 4.340 -0.002 0.000 0.209 532 L C 2.476 179.386 176.870 0.067 0.000 1.094 532 L CA 1.301 56.161 54.840 0.033 0.000 0.763 532 L CB -0.964 41.094 42.059 -0.002 0.000 0.908 532 L HN 0.732 nan 8.230 nan 0.000 0.437 533 V N -0.884 119.058 119.914 0.046 0.000 2.548 533 V HA -0.173 3.946 4.120 -0.002 0.000 0.249 533 V C 2.551 178.658 176.094 0.023 0.000 1.055 533 V CA 1.568 63.887 62.300 0.032 0.000 1.065 533 V CB -0.153 31.678 31.823 0.013 0.000 0.681 533 V HN 0.772 nan 8.190 nan 0.000 0.462 534 S N -0.498 115.222 115.700 0.033 0.000 2.423 534 S HA -0.149 4.319 4.470 -0.002 0.000 0.231 534 S C 1.993 176.622 174.600 0.049 0.000 1.014 534 S CA 1.625 59.850 58.200 0.043 0.000 0.965 534 S CB -0.514 62.711 63.200 0.041 0.000 0.785 534 S HN 0.576 nan 8.310 nan 0.000 0.495 535 L N 0.842 122.092 121.223 0.045 0.000 2.056 535 L HA 0.041 4.380 4.340 -0.002 0.000 0.207 535 L C 2.426 179.328 176.870 0.054 0.000 1.078 535 L CA 1.224 56.093 54.840 0.047 0.000 0.749 535 L CB -0.344 41.740 42.059 0.043 0.000 0.901 535 L HN 0.328 nan 8.230 nan 0.000 0.433 536 L N -0.408 120.844 121.223 0.048 0.000 2.042 536 L HA -0.267 4.072 4.340 -0.002 0.000 0.210 536 L C 2.500 179.404 176.870 0.057 0.000 1.076 536 L CA 1.503 56.373 54.840 0.050 0.000 0.749 536 L CB -0.644 41.417 42.059 0.003 0.000 0.893 536 L HN 0.346 nan 8.230 nan 0.000 0.432 537 E N -0.297 119.924 120.200 0.034 0.000 2.058 537 E HA -0.215 4.133 4.350 -0.002 0.000 0.194 537 E C 2.238 178.922 176.600 0.140 0.000 0.997 537 E CA 1.596 58.051 56.400 0.093 0.000 0.801 537 E CB -0.078 29.703 29.700 0.135 0.000 0.746 537 E HN 0.303 nan 8.360 nan 0.000 0.450 538 V N 1.782 121.763 119.914 0.111 0.000 2.453 538 V HA -0.204 3.915 4.120 -0.002 0.000 0.247 538 V C 2.313 178.480 176.094 0.121 0.000 1.048 538 V CA 1.685 64.049 62.300 0.107 0.000 1.049 538 V CB -0.562 31.309 31.823 0.081 0.000 0.672 538 V HN 0.376 nan 8.190 nan 0.000 0.457 539 I N -0.913 119.739 120.570 0.136 0.000 3.564 539 I HA 0.172 4.341 4.170 -0.002 0.000 0.294 539 I C 0.957 177.247 176.117 0.287 0.000 1.289 539 I CA 0.144 61.554 61.300 0.184 0.000 1.325 539 I CB -0.259 37.828 38.000 0.145 0.000 1.039 539 I HN 0.143 nan 8.210 nan 0.000 0.474 540 E N 3.719 124.047 120.200 0.214 0.000 2.415 540 E HA 0.205 4.553 4.350 -0.002 0.000 0.260 540 E C -2.097 174.566 176.600 0.105 0.000 1.016 540 E CA -1.887 54.594 56.400 0.135 0.000 0.924 540 E CB 0.174 29.968 29.700 0.156 0.000 0.961 540 E HN 0.230 nan 8.360 nan 0.000 0.459 541 P HA 0.073 nan 4.420 nan 0.000 0.266 541 P C -0.763 176.576 177.300 0.065 0.000 1.193 541 P CA 0.445 63.577 63.100 0.052 0.000 0.770 541 P CB 0.360 32.055 31.700 -0.007 0.000 0.836 542 E N 1.713 121.958 120.200 0.075 0.000 2.398 542 E HA 0.223 4.572 4.350 -0.002 0.000 0.263 542 E C -0.040 176.592 176.600 0.053 0.000 1.046 542 E CA -0.647 55.795 56.400 0.071 0.000 0.908 542 E CB 0.332 30.081 29.700 0.083 0.000 0.963 542 E HN 0.471 nan 8.360 nan 0.000 0.431 543 V N 4.410 124.340 119.914 0.027 0.000 2.479 543 V HA 0.380 4.499 4.120 -0.002 0.000 0.281 543 V C 0.184 176.254 176.094 -0.040 0.000 1.031 543 V CA -0.057 62.227 62.300 -0.027 0.000 1.038 543 V CB -0.615 31.156 31.823 -0.088 0.000 0.981 543 V HN 0.670 nan 8.190 nan 0.000 0.478 544 L N 6.633 127.848 121.223 -0.014 0.000 2.469 544 L HA 0.535 4.873 4.340 -0.002 0.000 0.253 544 L C -0.755 176.088 176.870 -0.044 0.000 1.143 544 L CA -0.731 54.147 54.840 0.065 0.000 0.804 544 L CB 0.765 42.885 42.059 0.101 0.000 1.214 544 L HN 0.544 nan 8.230 nan 0.000 0.476 545 Y N -1.258 119.075 120.300 0.055 0.000 2.446 545 Y HA 0.408 4.957 4.550 -0.001 0.000 0.338 545 Y C 0.735 176.673 175.900 0.064 0.000 1.055 545 Y CA -0.565 57.569 58.100 0.057 0.000 1.101 545 Y CB 1.870 40.360 38.460 0.049 0.000 1.221 545 Y HN 0.556 nan 8.280 nan 0.000 0.460 546 A N 1.581 124.530 122.820 0.214 0.000 2.021 546 A HA 0.292 4.611 4.320 -0.002 0.000 0.216 546 A C 1.677 179.362 177.584 0.168 0.000 1.163 546 A CA 0.844 52.976 52.037 0.158 0.000 0.676 546 A CB -1.067 18.007 19.000 0.124 0.000 0.818 546 A HN 1.540 nan 8.150 nan 0.000 0.453 547 G N -1.794 107.122 108.800 0.193 0.000 2.272 547 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.280 547 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.280 547 G C -0.128 174.853 174.900 0.136 0.000 1.067 547 G CA 0.388 45.568 45.100 0.133 0.000 0.902 547 G HN 0.822 nan 8.290 nan 0.000 0.500 548 Y N 0.842 121.171 120.300 0.048 0.000 2.327 548 Y HA 0.501 5.051 4.550 0.000 0.000 0.336 548 Y C 0.294 176.213 175.900 0.031 0.000 1.035 548 Y CA -1.065 57.053 58.100 0.028 0.000 1.165 548 Y CB 1.278 39.751 38.460 0.021 0.000 1.181 548 Y HN 0.162 nan 8.280 nan 0.000 0.494 549 D N 3.655 123.822 120.400 -0.388 0.000 2.352 549 D HA 0.007 4.645 4.640 -0.002 0.000 0.245 549 D C 1.025 177.196 176.300 -0.214 0.000 1.224 549 D CA 0.438 54.298 54.000 -0.233 0.000 0.879 549 D CB 1.272 41.947 40.800 -0.208 0.000 1.057 549 D HN 0.687 nan 8.370 nan 0.000 0.491 550 S N 2.535 118.249 115.700 0.022 0.000 2.382 550 S HA -0.182 4.287 4.470 -0.002 0.000 0.228 550 S C 1.920 176.545 174.600 0.042 0.000 1.027 550 S CA 1.729 59.993 58.200 0.107 0.000 0.991 550 S CB -0.090 63.181 63.200 0.118 0.000 0.823 550 S HN 0.503 nan 8.310 nan 0.000 0.469 551 S N 0.532 116.233 115.700 0.003 0.000 2.423 551 S HA 0.072 4.541 4.470 -0.002 0.000 0.231 551 S C 0.783 175.376 174.600 -0.012 0.000 1.014 551 S CA 0.409 58.608 58.200 -0.001 0.000 0.965 551 S CB -0.767 62.428 63.200 -0.008 0.000 0.785 551 S HN 0.302 nan 8.310 nan 0.000 0.495 552 V N 3.971 123.860 119.914 -0.041 0.000 2.775 552 V HA 0.299 4.417 4.120 -0.002 0.000 0.299 552 V C -2.126 173.964 176.094 -0.006 0.000 1.062 552 V CA -1.908 60.369 62.300 -0.039 0.000 1.063 552 V CB 0.538 32.314 31.823 -0.078 0.000 0.994 552 V HN 0.262 nan 8.190 nan 0.000 0.483 553 P HA 0.107 nan 4.420 nan 0.000 0.268 553 P C -0.660 176.685 177.300 0.074 0.000 1.205 553 P CA -0.215 62.910 63.100 0.042 0.000 0.771 553 P CB 0.311 32.029 31.700 0.031 0.000 0.858 554 D N 0.354 120.825 120.400 0.118 0.000 2.382 554 D HA 0.285 4.924 4.640 -0.002 0.000 0.240 554 D C 0.484 176.868 176.300 0.141 0.000 1.146 554 D CA 0.534 54.645 54.000 0.184 0.000 0.897 554 D CB 0.427 41.325 40.800 0.164 0.000 1.197 554 D HN 0.410 nan 8.370 nan 0.000 0.432 555 S N -1.187 114.618 115.700 0.175 0.000 2.625 555 S HA 0.352 4.820 4.470 -0.002 0.000 0.271 555 S C 0.692 175.388 174.600 0.160 0.000 1.161 555 S CA -0.690 57.600 58.200 0.151 0.000 0.820 555 S CB 1.515 64.811 63.200 0.160 0.000 1.137 555 S HN 0.242 nan 8.310 nan 0.000 0.470 556 T N 0.459 115.102 114.554 0.147 0.000 2.701 556 T HA -0.056 4.292 4.350 -0.002 0.000 0.263 556 T C 1.238 176.029 174.700 0.152 0.000 1.040 556 T CA 1.762 63.936 62.100 0.123 0.000 1.147 556 T CB -0.625 68.316 68.868 0.120 0.000 0.865 556 T HN 0.671 nan 8.240 nan 0.000 0.426 557 W N 2.170 123.491 121.300 0.034 0.000 2.321 557 W HA -0.152 4.506 4.660 -0.004 0.000 0.306 557 W C 2.633 179.166 176.519 0.023 0.000 1.217 557 W CA 1.441 58.800 57.345 0.023 0.000 1.257 557 W CB -0.139 29.331 29.460 0.017 0.000 1.145 557 W HN 0.079 nan 8.180 nan 0.000 0.509 558 R N -0.364 120.312 120.500 0.293 0.000 2.115 558 R HA -0.075 4.264 4.340 -0.002 0.000 0.226 558 R C 2.130 178.509 176.300 0.132 0.000 1.100 558 R CA 1.683 57.904 56.100 0.201 0.000 0.980 558 R CB -0.420 30.029 30.300 0.248 0.000 0.875 558 R HN 0.252 nan 8.270 nan 0.000 0.445 559 I N 0.040 120.679 120.570 0.116 0.000 2.193 559 I HA -0.266 3.902 4.170 -0.002 0.000 0.240 559 I C 2.319 178.343 176.117 -0.155 0.000 1.084 559 I CA 1.076 62.362 61.300 -0.023 0.000 1.365 559 I CB -0.201 37.730 38.000 -0.115 0.000 1.064 559 I HN 0.203 nan 8.210 nan 0.000 0.410 560 M N 0.234 119.734 119.600 -0.166 0.000 2.151 560 M HA -0.290 4.189 4.480 -0.002 0.000 0.256 560 M C 2.409 178.499 176.300 -0.350 0.000 1.072 560 M CA 2.492 57.655 55.300 -0.229 0.000 1.090 560 M CB -0.916 31.546 32.600 -0.230 0.000 1.294 560 M HN 0.278 nan 8.290 nan 0.000 0.415 561 T N -0.263 113.999 114.554 -0.487 0.000 2.720 561 T HA -0.133 4.215 4.350 -0.002 0.000 0.268 561 T C 1.699 176.224 174.700 -0.291 0.000 1.037 561 T CA 1.973 63.758 62.100 -0.525 0.000 1.144 561 T CB -0.488 67.949 68.868 -0.718 0.000 0.864 561 T HN 0.462 nan 8.240 nan 0.000 0.444 562 T N 2.197 116.647 114.554 -0.172 0.000 2.867 562 T HA 0.124 4.472 4.350 -0.002 0.000 0.268 562 T C 1.933 176.572 174.700 -0.103 0.000 1.057 562 T CA 0.681 62.741 62.100 -0.067 0.000 1.136 562 T CB -0.304 68.617 68.868 0.087 0.000 0.874 562 T HN 0.270 nan 8.240 nan 0.000 0.466 563 L N 0.908 122.020 121.223 -0.184 0.000 2.217 563 L HA -0.012 4.326 4.340 -0.002 0.000 0.211 563 L C 2.381 179.197 176.870 -0.091 0.000 1.107 563 L CA 0.617 55.336 54.840 -0.201 0.000 0.783 563 L CB -0.544 41.299 42.059 -0.361 0.000 0.919 563 L HN 0.164 nan 8.230 nan 0.000 0.442 564 N N -0.178 118.431 118.700 -0.151 0.000 2.084 564 N HA -0.148 4.591 4.740 -0.002 0.000 0.190 564 N C 1.808 177.300 175.510 -0.030 0.000 1.030 564 N CA 1.334 54.305 53.050 -0.131 0.000 0.849 564 N CB -0.175 38.043 38.487 -0.449 0.000 1.012 564 N HN 0.138 nan 8.380 nan 0.000 0.423 565 M N 0.068 119.634 119.600 -0.056 0.000 2.099 565 M HA -0.007 4.471 4.480 -0.002 0.000 0.262 565 M C 2.048 178.370 176.300 0.037 0.000 1.067 565 M CA 0.822 56.120 55.300 -0.003 0.000 1.124 565 M CB -1.232 31.361 32.600 -0.013 0.000 1.353 565 M HN 0.129 nan 8.290 nan 0.000 0.410 566 L N 0.750 121.996 121.223 0.038 0.000 2.046 566 L HA -0.039 4.300 4.340 -0.002 0.000 0.208 566 L C 2.341 179.276 176.870 0.108 0.000 1.077 566 L CA 2.145 57.030 54.840 0.074 0.000 0.747 566 L CB -1.349 40.752 42.059 0.071 0.000 0.896 566 L HN 0.333 nan 8.230 nan 0.000 0.432 567 G N -0.945 107.931 108.800 0.126 0.000 2.491 567 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.218 567 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.218 567 G C 1.542 176.537 174.900 0.159 0.000 1.180 567 G CA 0.723 45.940 45.100 0.194 0.000 0.774 567 G HN 0.600 nan 8.290 nan 0.000 0.562 568 G N 0.479 109.343 108.800 0.106 0.000 2.442 568 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.219 568 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.219 568 G C 1.918 176.859 174.900 0.069 0.000 1.141 568 G CA 0.793 45.930 45.100 0.062 0.000 0.763 568 G HN 0.462 nan 8.290 nan 0.000 0.554 569 R N -0.366 120.182 120.500 0.081 0.000 2.148 569 R HA 0.022 4.361 4.340 -0.002 0.000 0.223 569 R C 2.490 178.847 176.300 0.094 0.000 1.088 569 R CA 1.089 57.238 56.100 0.081 0.000 0.985 569 R CB -0.235 30.114 30.300 0.082 0.000 0.880 569 R HN 0.340 nan 8.270 nan 0.000 0.451 570 Q N 0.660 120.527 119.800 0.112 0.000 2.096 570 Q HA -0.032 4.307 4.340 -0.002 0.000 0.197 570 Q C 2.102 178.181 176.000 0.131 0.000 0.964 570 Q CA 0.964 56.839 55.803 0.120 0.000 0.838 570 Q CB 0.115 28.939 28.738 0.144 0.000 0.906 570 Q HN 0.047 nan 8.270 nan 0.000 0.444 571 V N 0.434 120.437 119.914 0.149 0.000 2.392 571 V HA -0.261 3.857 4.120 -0.002 0.000 0.249 571 V C 1.995 178.158 176.094 0.115 0.000 1.059 571 V CA 1.632 64.022 62.300 0.151 0.000 1.051 571 V CB -0.473 31.401 31.823 0.086 0.000 0.658 571 V HN 0.380 nan 8.190 nan 0.000 0.455 572 I N 0.360 120.984 120.570 0.090 0.000 2.315 572 I HA -0.182 3.986 4.170 -0.002 0.000 0.248 572 I C 2.599 178.777 176.117 0.101 0.000 1.117 572 I CA 1.353 62.703 61.300 0.083 0.000 1.404 572 I CB -0.520 37.520 38.000 0.066 0.000 1.071 572 I HN 0.263 nan 8.210 nan 0.000 0.419 573 A N 0.690 123.573 122.820 0.105 0.000 1.930 573 A HA -0.109 4.209 4.320 -0.002 0.000 0.217 573 A C 2.547 180.225 177.584 0.157 0.000 1.175 573 A CA 1.627 53.733 52.037 0.114 0.000 0.627 573 A CB -0.756 18.299 19.000 0.090 0.000 0.815 573 A HN 0.407 nan 8.150 nan 0.000 0.443 574 A N -0.394 122.522 122.820 0.160 0.000 1.908 574 A HA -0.037 4.281 4.320 -0.002 0.000 0.218 574 A C 2.231 179.989 177.584 0.290 0.000 1.181 574 A CA 1.884 54.070 52.037 0.248 0.000 0.627 574 A CB -0.966 18.166 19.000 0.220 0.000 0.818 574 A HN 0.390 nan 8.150 nan 0.000 0.445 575 V N 0.376 120.397 119.914 0.179 0.000 2.295 575 V HA -0.287 3.832 4.120 -0.002 0.000 0.246 575 V C 2.556 178.708 176.094 0.097 0.000 1.049 575 V CA 2.405 64.778 62.300 0.123 0.000 1.024 575 V CB -0.698 31.187 31.823 0.102 0.000 0.648 575 V HN 0.711 nan 8.190 nan 0.000 0.447 576 K N -1.087 119.383 120.400 0.117 0.000 2.103 576 K HA -0.283 4.035 4.320 -0.002 0.000 0.207 576 K C 2.039 178.706 176.600 0.111 0.000 1.048 576 K CA 2.211 58.559 56.287 0.102 0.000 0.930 576 K CB -0.327 32.238 32.500 0.108 0.000 0.716 576 K HN 0.603 nan 8.250 nan 0.000 0.444 577 W N 1.168 122.444 121.300 -0.039 0.000 2.354 577 W HA -0.172 4.487 4.660 -0.002 0.000 0.315 577 W C 1.963 178.390 176.519 -0.153 0.000 1.206 577 W CA 2.325 59.625 57.345 -0.075 0.000 1.290 577 W CB -0.662 28.755 29.460 -0.071 0.000 1.152 577 W HN 0.149 nan 8.180 nan 0.000 0.489 578 A N 0.967 123.524 122.820 -0.440 0.000 1.908 578 A HA -0.244 4.074 4.320 -0.002 0.000 0.218 578 A C 2.033 179.197 177.584 -0.700 0.000 1.181 578 A CA 2.143 53.563 52.037 -1.029 0.000 0.627 578 A CB -0.867 17.533 19.000 -1.000 0.000 0.818 578 A HN 0.388 nan 8.150 nan 0.000 0.445 579 K N -0.512 119.750 120.400 -0.230 0.000 2.074 579 K HA -0.168 4.151 4.320 -0.002 0.000 0.209 579 K C 1.967 178.539 176.600 -0.047 0.000 1.048 579 K CA 1.393 57.685 56.287 0.008 0.000 0.926 579 K CB -0.336 32.187 32.500 0.039 0.000 0.713 579 K HN 0.470 nan 8.250 nan 0.000 0.444 580 A N 1.011 123.747 122.820 -0.141 0.000 2.238 580 A HA 0.090 4.409 4.320 -0.002 0.000 0.208 580 A C 0.869 178.352 177.584 -0.168 0.000 1.177 580 A CA -0.030 51.941 52.037 -0.109 0.000 0.804 580 A CB -0.267 18.694 19.000 -0.065 0.000 0.823 580 A HN 0.131 nan 8.150 nan 0.000 0.482 581 I N 1.768 122.155 120.570 -0.306 0.000 2.436 581 I HA 0.123 4.292 4.170 -0.002 0.000 0.289 581 I C -2.274 173.823 176.117 -0.033 0.000 1.083 581 I CA -1.914 59.222 61.300 -0.274 0.000 1.372 581 I CB 0.836 38.513 38.000 -0.539 0.000 1.408 581 I HN 0.016 nan 8.210 nan 0.000 0.516 582 P HA -0.031 nan 4.420 nan 0.000 0.260 582 P C 0.882 178.241 177.300 0.099 0.000 1.172 582 P CA 0.864 64.003 63.100 0.064 0.000 0.760 582 P CB 0.482 32.219 31.700 0.062 0.000 0.773 583 G N 2.530 111.373 108.800 0.073 0.000 2.241 583 G HA2 -0.372 3.586 3.960 -0.002 0.000 0.244 583 G HA3 -0.372 3.586 3.960 -0.002 0.000 0.244 583 G C 0.806 175.758 174.900 0.086 0.000 0.998 583 G CA 0.151 45.290 45.100 0.065 0.000 0.621 583 G HN 0.488 nan 8.290 nan 0.000 0.519 584 F N 2.310 122.240 119.950 -0.034 0.000 2.128 584 F HA 0.197 4.723 4.527 -0.002 0.000 0.295 584 F C 3.046 178.824 175.800 -0.038 0.000 1.100 584 F CA 3.113 61.085 58.000 -0.048 0.000 1.260 584 F CB -0.440 38.488 39.000 -0.120 0.000 1.009 584 F HN 0.366 nan 8.300 nan 0.000 0.476 585 R N 0.634 121.184 120.500 0.083 0.000 2.103 585 R HA -0.242 4.097 4.340 -0.002 0.000 0.242 585 R C 1.881 178.136 176.300 -0.075 0.000 1.142 585 R CA 2.121 58.222 56.100 0.001 0.000 0.960 585 R CB -2.759 27.561 30.300 0.034 0.000 0.858 585 R HN 0.594 nan 8.270 nan 0.000 0.439 586 N N 0.790 119.458 118.700 -0.054 0.000 2.550 586 N HA 0.247 4.986 4.740 -0.002 0.000 0.186 586 N C 1.041 176.507 175.510 -0.073 0.000 1.110 586 N CA 0.955 53.975 53.050 -0.049 0.000 0.912 586 N CB -0.378 38.095 38.487 -0.022 0.000 0.968 586 N HN 0.604 nan 8.380 nan 0.000 0.448 587 L N 0.221 121.352 121.223 -0.152 0.000 2.464 587 L HA 0.210 4.549 4.340 -0.002 0.000 0.264 587 L C 0.826 177.625 176.870 -0.119 0.000 1.199 587 L CA -0.725 54.019 54.840 -0.159 0.000 0.818 587 L CB 0.495 42.362 42.059 -0.320 0.000 1.102 587 L HN 0.473 nan 8.230 nan 0.000 0.473 588 H N 0.400 119.379 119.070 -0.151 0.000 2.871 588 H HA -0.025 4.530 4.556 -0.002 0.000 0.355 588 H C 0.521 175.759 175.328 -0.150 0.000 1.092 588 H CA 0.044 56.017 56.048 -0.125 0.000 1.420 588 H CB 0.890 30.591 29.762 -0.102 0.000 1.400 588 H HN 0.430 nan 8.280 nan 0.000 0.604 589 L N 2.708 123.487 121.223 -0.740 0.000 2.042 589 L HA -0.165 4.173 4.340 -0.002 0.000 0.210 589 L C 1.415 178.086 176.870 -0.331 0.000 1.076 589 L CA 1.889 56.451 54.840 -0.463 0.000 0.749 589 L CB -0.499 41.307 42.059 -0.421 0.000 0.893 589 L HN 0.766 nan 8.230 nan 0.000 0.432 590 D N -0.556 119.639 120.400 -0.342 0.000 2.178 590 D HA -0.169 4.469 4.640 -0.002 0.000 0.201 590 D C 1.774 178.015 176.300 -0.097 0.000 0.980 590 D CA 1.214 55.155 54.000 -0.097 0.000 0.842 590 D CB -0.229 40.614 40.800 0.071 0.000 0.948 590 D HN 0.396 nan 8.370 nan 0.000 0.472 591 D N 0.546 120.885 120.400 -0.101 0.000 2.097 591 D HA -0.104 4.534 4.640 -0.002 0.000 0.197 591 D C 2.105 178.290 176.300 -0.193 0.000 0.984 591 D CA 0.702 54.607 54.000 -0.160 0.000 0.826 591 D CB -0.311 40.401 40.800 -0.147 0.000 0.973 591 D HN 0.309 nan 8.370 nan 0.000 0.460 592 Q N -0.100 119.545 119.800 -0.259 0.000 2.112 592 Q HA -0.139 4.199 4.340 -0.002 0.000 0.206 592 Q C 2.313 178.350 176.000 0.062 0.000 0.987 592 Q CA 1.239 56.910 55.803 -0.221 0.000 0.858 592 Q CB -0.148 28.416 28.738 -0.291 0.000 0.905 592 Q HN 0.343 nan 8.270 nan 0.000 0.420 593 M N -0.431 119.156 119.600 -0.021 0.000 2.132 593 M HA -0.141 4.338 4.480 -0.002 0.000 0.263 593 M C 2.218 178.508 176.300 -0.018 0.000 1.065 593 M CA 1.340 56.644 55.300 0.007 0.000 1.122 593 M CB -0.276 32.307 32.600 -0.027 0.000 1.365 593 M HN 0.159 nan 8.290 nan 0.000 0.411 594 T N 1.380 115.855 114.554 -0.131 0.000 2.746 594 T HA -0.101 4.247 4.350 -0.002 0.000 0.267 594 T C 1.824 176.303 174.700 -0.369 0.000 1.039 594 T CA 1.188 63.081 62.100 -0.345 0.000 1.142 594 T CB -0.328 68.246 68.868 -0.490 0.000 0.866 594 T HN 0.294 nan 8.240 nan 0.000 0.444 595 L N 0.218 121.355 121.223 -0.144 0.000 2.017 595 L HA -0.044 4.295 4.340 -0.002 0.000 0.208 595 L C 2.493 179.485 176.870 0.203 0.000 1.073 595 L CA 1.141 56.007 54.840 0.043 0.000 0.745 595 L CB -0.572 41.619 42.059 0.221 0.000 0.894 595 L HN 0.249 nan 8.230 nan 0.000 0.432 596 L N -0.817 120.548 121.223 0.236 0.000 2.027 596 L HA -0.237 4.102 4.340 -0.002 0.000 0.206 596 L C 2.709 179.799 176.870 0.367 0.000 1.074 596 L CA 1.276 56.285 54.840 0.282 0.000 0.745 596 L CB -0.477 41.720 42.059 0.231 0.000 0.898 596 L HN 0.286 nan 8.230 nan 0.000 0.433 597 Q N -0.898 119.081 119.800 0.299 0.000 2.112 597 Q HA -0.250 4.089 4.340 -0.002 0.000 0.206 597 Q C 2.094 178.525 176.000 0.717 0.000 0.987 597 Q CA 2.096 58.148 55.803 0.415 0.000 0.858 597 Q CB -0.234 28.680 28.738 0.293 0.000 0.905 597 Q HN 0.569 nan 8.270 nan 0.000 0.420 598 Y N -0.831 119.668 120.300 0.332 0.000 2.395 598 Y HA -0.109 4.440 4.550 -0.003 0.000 0.293 598 Y C 2.446 178.565 175.900 0.364 0.000 1.123 598 Y CA 0.575 58.861 58.100 0.310 0.000 1.227 598 Y CB 0.379 38.922 38.460 0.138 0.000 1.012 598 Y HN 0.211 nan 8.280 nan 0.000 0.552 599 S N -0.581 115.422 115.700 0.504 0.000 2.559 599 S HA -0.059 4.409 4.470 -0.002 0.000 0.226 599 S C 1.483 176.319 174.600 0.394 0.000 1.000 599 S CA -0.496 57.936 58.200 0.387 0.000 0.948 599 S CB -0.799 62.532 63.200 0.219 0.000 0.870 599 S HN 0.623 nan 8.310 nan 0.000 0.497 600 W N 1.472 122.949 121.300 0.294 0.000 2.318 600 W HA -0.117 4.541 4.660 -0.003 0.000 0.313 600 W C 1.557 178.189 176.519 0.189 0.000 1.221 600 W CA 1.192 58.665 57.345 0.213 0.000 1.266 600 W CB -1.142 28.425 29.460 0.178 0.000 1.150 600 W HN 0.421 nan 8.180 nan 0.000 0.496 601 M N 0.634 119.773 119.600 -0.769 0.000 2.319 601 M HA -0.046 4.433 4.480 -0.002 0.000 0.265 601 M C 2.001 178.113 176.300 -0.313 0.000 1.068 601 M CA 1.430 56.271 55.300 -0.764 0.000 1.118 601 M CB -1.066 30.849 32.600 -1.143 0.000 1.395 601 M HN -0.007 nan 8.290 nan 0.000 0.435 602 Y N -0.262 119.929 120.300 -0.182 0.000 2.114 602 Y HA -0.198 4.350 4.550 -0.002 0.000 0.284 602 Y C 2.048 177.943 175.900 -0.010 0.000 1.143 602 Y CA 1.975 60.031 58.100 -0.074 0.000 1.135 602 Y CB -0.812 37.617 38.460 -0.053 0.000 0.980 602 Y HN 0.150 nan 8.280 nan 0.000 0.499 603 L N -0.982 120.348 121.223 0.178 0.000 2.083 603 L HA -0.269 4.070 4.340 -0.002 0.000 0.209 603 L C 2.349 179.277 176.870 0.095 0.000 1.083 603 L CA 1.358 56.254 54.840 0.094 0.000 0.752 603 L CB -0.529 41.562 42.059 0.055 0.000 0.899 603 L HN 0.337 nan 8.230 nan 0.000 0.433 604 M N -0.849 118.807 119.600 0.094 0.000 2.193 604 M HA -0.102 4.377 4.480 -0.002 0.000 0.265 604 M C 2.607 178.944 176.300 0.062 0.000 1.071 604 M CA 1.553 56.907 55.300 0.090 0.000 1.140 604 M CB -0.490 32.186 32.600 0.127 0.000 1.369 604 M HN 0.300 nan 8.290 nan 0.000 0.423 605 A N 0.230 123.071 122.820 0.034 0.000 1.908 605 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 605 A C 1.978 179.628 177.584 0.109 0.000 1.181 605 A CA 1.576 53.629 52.037 0.028 0.000 0.627 605 A CB -0.957 18.032 19.000 -0.018 0.000 0.818 605 A HN 0.457 nan 8.150 nan 0.000 0.445 606 F N 0.503 120.466 119.950 0.022 0.000 2.163 606 F HA 0.062 4.587 4.527 -0.002 0.000 0.297 606 F C 2.574 178.488 175.800 0.190 0.000 1.094 606 F CA 0.885 58.937 58.000 0.086 0.000 1.290 606 F CB -0.409 38.621 39.000 0.049 0.000 1.017 606 F HN 0.240 nan 8.300 nan 0.000 0.483 607 A N -0.118 122.833 122.820 0.218 0.000 1.930 607 A HA -0.142 4.176 4.320 -0.002 0.000 0.217 607 A C 2.071 179.703 177.584 0.081 0.000 1.175 607 A CA 1.621 53.782 52.037 0.207 0.000 0.627 607 A CB -1.115 17.958 19.000 0.122 0.000 0.815 607 A HN 0.441 nan 8.150 nan 0.000 0.443 608 L N 0.103 121.315 121.223 -0.018 0.000 2.005 608 L HA 0.023 4.362 4.340 -0.002 0.000 0.207 608 L C 2.446 179.217 176.870 -0.165 0.000 1.072 608 L CA 2.381 57.124 54.840 -0.162 0.000 0.744 608 L CB -1.262 40.627 42.059 -0.283 0.000 0.895 608 L HN 0.297 nan 8.230 nan 0.000 0.433 609 G N -0.766 107.960 108.800 -0.123 0.000 2.476 609 G HA2 -0.359 3.599 3.960 -0.002 0.000 0.218 609 G HA3 -0.359 3.599 3.960 -0.002 0.000 0.218 609 G C 1.530 176.371 174.900 -0.097 0.000 1.164 609 G CA 0.889 45.914 45.100 -0.126 0.000 0.768 609 G HN 0.654 nan 8.290 nan 0.000 0.560 610 W N 1.550 122.661 121.300 -0.316 0.000 2.355 610 W HA -0.119 4.540 4.660 -0.003 0.000 0.309 610 W C 2.638 178.996 176.519 -0.268 0.000 1.206 610 W CA 1.561 58.699 57.345 -0.345 0.000 1.284 610 W CB -0.107 28.911 29.460 -0.737 0.000 1.145 610 W HN 0.253 nan 8.180 nan 0.000 0.502 611 R N 0.973 121.351 120.500 -0.202 0.000 2.096 611 R HA -0.144 4.195 4.340 -0.002 0.000 0.235 611 R C 2.417 178.526 176.300 -0.319 0.000 1.127 611 R CA 2.497 58.430 56.100 -0.279 0.000 0.968 611 R CB -0.707 29.505 30.300 -0.147 0.000 0.861 611 R HN -0.029 nan 8.270 nan 0.000 0.440 612 S N -0.320 115.225 115.700 -0.258 0.000 2.357 612 S HA -0.147 4.322 4.470 -0.002 0.000 0.221 612 S C 1.468 175.942 174.600 -0.209 0.000 1.031 612 S CA 1.086 59.153 58.200 -0.221 0.000 0.982 612 S CB -0.633 62.452 63.200 -0.191 0.000 0.853 612 S HN 0.511 nan 8.310 nan 0.000 0.458 613 Y N 2.718 122.814 120.300 -0.341 0.000 2.151 613 Y HA -0.135 4.413 4.550 -0.002 0.000 0.284 613 Y C 2.222 177.872 175.900 -0.416 0.000 1.166 613 Y CA 1.651 59.547 58.100 -0.340 0.000 1.163 613 Y CB -0.495 37.751 38.460 -0.357 0.000 0.974 613 Y HN -0.016 nan 8.280 nan 0.000 0.511 614 R N 0.756 120.708 120.500 -0.914 0.000 2.235 614 R HA 0.026 4.364 4.340 -0.002 0.000 0.213 614 R C -0.079 175.872 176.300 -0.583 0.000 1.059 614 R CA 0.871 56.365 56.100 -1.011 0.000 0.997 614 R CB -0.059 29.589 30.300 -1.087 0.000 0.884 614 R HN 0.509 nan 8.270 nan 0.000 0.462 615 Q N -0.114 119.437 119.800 -0.415 0.000 2.798 615 Q HA 0.420 4.758 4.340 -0.002 0.000 0.250 615 Q C -0.389 175.484 176.000 -0.211 0.000 1.006 615 Q CA 0.231 55.867 55.803 -0.278 0.000 0.759 615 Q CB 1.136 29.735 28.738 -0.232 0.000 1.201 615 Q HN 0.320 nan 8.270 nan 0.000 0.486 619 N N 0.960 119.608 118.700 -0.087 0.000 2.971 619 N HA 0.447 5.185 4.740 -0.002 0.000 0.294 619 N C -1.077 174.403 175.510 -0.050 0.000 1.210 619 N CA 0.562 53.572 53.050 -0.067 0.000 1.157 619 N CB -0.487 37.980 38.487 -0.035 0.000 1.450 619 N HN 0.449 nan 8.380 nan 0.000 0.527 620 L N 0.935 122.115 121.223 -0.071 0.000 2.349 620 L HA 0.443 4.781 4.340 -0.002 0.000 0.278 620 L C -0.178 176.637 176.870 -0.092 0.000 0.996 620 L CA -0.817 53.985 54.840 -0.063 0.000 0.825 620 L CB 1.778 43.797 42.059 -0.068 0.000 1.243 620 L HN 0.087 nan 8.230 nan 0.000 0.412 621 L N 2.962 124.136 121.223 -0.081 0.000 2.315 621 L HA 0.191 4.529 4.340 -0.002 0.000 0.283 621 L C -0.308 176.465 176.870 -0.162 0.000 1.089 621 L CA -0.245 54.487 54.840 -0.181 0.000 0.833 621 L CB 0.758 42.704 42.059 -0.188 0.000 1.170 621 L HN 0.719 nan 8.230 nan 0.000 0.442 622 C N 4.221 123.384 119.300 -0.229 0.000 2.138 622 C HA 0.162 4.621 4.460 -0.002 0.000 0.398 622 C C 1.589 176.476 174.990 -0.172 0.000 1.029 622 C CA -0.695 58.232 59.018 -0.152 0.000 1.426 622 C CB -1.528 26.116 27.740 -0.160 0.000 1.652 622 C HN 0.750 nan 8.230 nan 0.000 0.486 623 F N 1.787 121.686 119.950 -0.084 0.000 2.134 623 F HA 0.051 4.576 4.527 -0.002 0.000 0.299 623 F C 1.631 177.386 175.800 -0.076 0.000 1.097 623 F CA 1.716 59.676 58.000 -0.067 0.000 1.264 623 F CB 0.008 38.969 39.000 -0.064 0.000 1.001 623 F HN 0.593 nan 8.300 nan 0.000 0.479 624 A N -1.761 121.110 122.820 0.085 0.000 2.602 624 A HA 0.516 4.834 4.320 -0.002 0.000 0.290 624 A C -2.123 175.406 177.584 -0.092 0.000 1.114 624 A CA -1.022 50.985 52.037 -0.051 0.000 0.683 624 A CB 0.306 19.287 19.000 -0.031 0.000 1.281 624 A HN -0.154 nan 8.150 nan 0.000 0.416 625 P HA -0.075 nan 4.420 nan 0.000 0.220 625 P C 0.394 177.691 177.300 -0.005 0.000 1.148 625 P CA 1.635 64.658 63.100 -0.128 0.000 0.803 625 P CB 0.096 31.674 31.700 -0.204 0.000 0.782 626 D N -1.239 119.196 120.400 0.059 0.000 2.342 626 D HA 0.078 4.717 4.640 -0.002 0.000 0.221 626 D C 0.011 176.366 176.300 0.091 0.000 1.101 626 D CA -0.056 54.028 54.000 0.139 0.000 0.837 626 D CB -0.083 40.875 40.800 0.262 0.000 0.938 626 D HN 0.084 nan 8.370 nan 0.000 0.508 627 L N 1.089 122.322 121.223 0.018 0.000 2.628 627 L HA 0.391 4.730 4.340 -0.002 0.000 0.258 627 L C -1.739 175.123 176.870 -0.014 0.000 1.027 627 L CA -0.584 54.210 54.840 -0.077 0.000 0.910 627 L CB 1.025 42.998 42.059 -0.142 0.000 1.157 627 L HN -0.079 nan 8.230 nan 0.000 0.452 628 I N 4.448 125.001 120.570 -0.029 0.000 2.412 628 I HA 0.406 4.574 4.170 -0.002 0.000 0.296 628 I C -0.020 176.095 176.117 -0.003 0.000 0.987 628 I CA -0.854 60.449 61.300 0.004 0.000 1.180 628 I CB 1.975 39.961 38.000 -0.023 0.000 1.340 628 I HN 0.302 nan 8.210 nan 0.000 0.455 629 I N 5.776 126.377 120.570 0.052 0.000 2.243 629 I HA 0.064 4.233 4.170 -0.002 0.000 0.297 629 I C 0.269 176.392 176.117 0.010 0.000 1.161 629 I CA -0.292 61.028 61.300 0.033 0.000 1.298 629 I CB -1.394 36.665 38.000 0.098 0.000 1.475 629 I HN 0.629 nan 8.210 nan 0.000 0.561 630 N N 4.055 122.750 118.700 -0.008 0.000 2.263 630 N HA 0.060 4.799 4.740 -0.002 0.000 0.239 630 N C 1.245 176.750 175.510 -0.008 0.000 1.317 630 N CA 0.412 53.454 53.050 -0.013 0.000 0.909 630 N CB 0.223 38.700 38.487 -0.015 0.000 1.171 630 N HN 0.432 nan 8.380 nan 0.000 0.492 631 E N -0.826 119.365 120.200 -0.015 0.000 2.097 631 E HA -0.309 4.040 4.350 -0.002 0.000 0.196 631 E C 1.741 178.333 176.600 -0.013 0.000 1.000 631 E CA 2.069 58.458 56.400 -0.018 0.000 0.804 631 E CB -1.042 28.642 29.700 -0.026 0.000 0.740 631 E HN 0.789 nan 8.360 nan 0.000 0.454 632 Q N -0.726 119.069 119.800 -0.009 0.000 2.020 632 Q HA -0.135 4.203 4.340 -0.002 0.000 0.198 632 Q C 2.604 178.606 176.000 0.004 0.000 0.974 632 Q CA 1.315 57.116 55.803 -0.003 0.000 0.829 632 Q CB -0.019 28.720 28.738 0.002 0.000 0.894 632 Q HN 0.537 nan 8.270 nan 0.000 0.433 633 R N -0.244 120.259 120.500 0.005 0.000 2.127 633 R HA -0.166 4.173 4.340 -0.002 0.000 0.238 633 R C 2.190 178.499 176.300 0.015 0.000 1.134 633 R CA 1.572 57.675 56.100 0.006 0.000 0.975 633 R CB -0.234 30.058 30.300 -0.014 0.000 0.865 633 R HN 0.278 nan 8.270 nan 0.000 0.447 634 M N 0.445 120.057 119.600 0.020 0.000 2.267 634 M HA -0.127 4.352 4.480 -0.002 0.000 0.263 634 M C 1.782 178.108 176.300 0.044 0.000 1.063 634 M CA 1.805 57.132 55.300 0.046 0.000 1.090 634 M CB -0.111 32.518 32.600 0.048 0.000 1.392 634 M HN 0.174 nan 8.290 nan 0.000 0.422 635 T N -2.401 112.162 114.554 0.014 0.000 3.129 635 T HA 0.213 4.561 4.350 -0.002 0.000 0.251 635 T C 0.683 175.395 174.700 0.020 0.000 1.117 635 T CA -0.292 61.812 62.100 0.005 0.000 1.034 635 T CB -0.730 68.130 68.868 -0.014 0.000 0.968 635 T HN 0.276 nan 8.240 nan 0.000 0.526 636 L N 1.833 123.073 121.223 0.029 0.000 2.483 636 L HA 0.263 4.601 4.340 -0.002 0.000 0.275 636 L C -2.017 174.878 176.870 0.042 0.000 1.220 636 L CA -2.033 52.829 54.840 0.036 0.000 0.833 636 L CB -0.080 42.002 42.059 0.038 0.000 1.102 636 L HN 0.016 nan 8.230 nan 0.000 0.490 637 P HA 0.018 nan 4.420 nan 0.000 0.264 637 P C 0.712 178.045 177.300 0.055 0.000 1.193 637 P CA 0.894 64.025 63.100 0.053 0.000 0.763 637 P CB 0.680 32.415 31.700 0.059 0.000 0.810 638 G N 2.879 111.711 108.800 0.053 0.000 2.284 638 G HA2 -0.416 3.543 3.960 -0.002 0.000 0.261 638 G HA3 -0.416 3.543 3.960 -0.002 0.000 0.261 638 G C 1.006 175.906 174.900 0.000 0.000 0.997 638 G CA 0.647 45.770 45.100 0.038 0.000 0.621 638 G HN 0.482 nan 8.290 nan 0.000 0.534 639 M N -0.367 119.244 119.600 0.019 0.000 2.065 639 M HA 0.039 4.518 4.480 -0.002 0.000 0.259 639 M C 2.075 178.374 176.300 -0.002 0.000 1.069 639 M CA 2.778 58.078 55.300 -0.001 0.000 1.110 639 M CB -0.764 31.853 32.600 0.029 0.000 1.328 639 M HN 0.457 nan 8.290 nan 0.000 0.405 640 Y N 0.339 120.601 120.300 -0.063 0.000 2.224 640 Y HA -0.238 4.310 4.550 -0.003 0.000 0.289 640 Y C 2.093 177.922 175.900 -0.119 0.000 1.146 640 Y CA 2.180 60.233 58.100 -0.079 0.000 1.182 640 Y CB -0.628 37.794 38.460 -0.064 0.000 0.983 640 Y HN 0.368 nan 8.280 nan 0.000 0.524 641 D N -0.550 119.775 120.400 -0.126 0.000 2.158 641 D HA -0.184 4.454 4.640 -0.002 0.000 0.197 641 D C 1.672 177.783 176.300 -0.314 0.000 0.995 641 D CA 1.495 55.375 54.000 -0.200 0.000 0.846 641 D CB 0.168 40.933 40.800 -0.059 0.000 0.941 641 D HN 0.440 nan 8.370 nan 0.000 0.456 642 Q N -0.768 118.852 119.800 -0.300 0.000 2.304 642 Q HA 0.066 4.405 4.340 -0.002 0.000 0.204 642 Q C 2.637 178.492 176.000 -0.241 0.000 0.936 642 Q CA 0.285 55.924 55.803 -0.273 0.000 0.878 642 Q CB -0.875 27.575 28.738 -0.480 0.000 0.983 642 Q HN 0.340 nan 8.270 nan 0.000 0.516 643 C N 2.578 121.729 119.300 -0.248 0.000 2.419 643 C HA -0.121 4.338 4.460 -0.002 0.000 0.281 643 C C 2.536 177.340 174.990 -0.310 0.000 1.336 643 C CA 1.150 60.062 59.018 -0.176 0.000 1.770 643 C CB -0.801 26.896 27.740 -0.072 0.000 1.929 643 C HN 0.591 nan 8.230 nan 0.000 0.509 644 K N 0.348 120.350 120.400 -0.663 0.000 2.103 644 K HA -0.216 4.103 4.320 -0.002 0.000 0.207 644 K C 1.607 177.968 176.600 -0.397 0.000 1.048 644 K CA 1.724 57.574 56.287 -0.728 0.000 0.930 644 K CB -0.632 31.186 32.500 -1.137 0.000 0.716 644 K HN 0.565 nan 8.250 nan 0.000 0.444 645 H N 0.800 119.755 119.070 -0.191 0.000 2.357 645 H HA 0.031 4.586 4.556 -0.003 0.000 0.301 645 H C 2.158 177.472 175.328 -0.023 0.000 1.082 645 H CA 1.725 57.709 56.048 -0.106 0.000 1.342 645 H CB -0.245 29.434 29.762 -0.138 0.000 1.389 645 H HN 0.272 nan 8.280 nan 0.000 0.511 646 M N 0.146 119.776 119.600 0.050 0.000 2.254 646 M HA -0.066 4.412 4.480 -0.002 0.000 0.265 646 M C 2.391 178.682 176.300 -0.014 0.000 1.066 646 M CA 0.924 56.227 55.300 0.006 0.000 1.123 646 M CB -0.098 32.470 32.600 -0.053 0.000 1.388 646 M HN 0.073 nan 8.290 nan 0.000 0.425 647 L N -1.245 119.961 121.223 -0.029 0.000 2.093 647 L HA -0.216 4.122 4.340 -0.002 0.000 0.208 647 L C 2.553 179.430 176.870 0.011 0.000 1.085 647 L CA 1.241 56.065 54.840 -0.027 0.000 0.755 647 L CB -0.716 41.330 42.059 -0.022 0.000 0.904 647 L HN 0.299 nan 8.230 nan 0.000 0.435 648 Y N 0.388 120.654 120.300 -0.056 0.000 2.128 648 Y HA -0.275 4.274 4.550 -0.003 0.000 0.284 648 Y C 2.346 178.233 175.900 -0.021 0.000 1.154 648 Y CA 1.930 60.013 58.100 -0.029 0.000 1.149 648 Y CB -0.362 38.092 38.460 -0.010 0.000 0.976 648 Y HN -0.127 nan 8.280 nan 0.000 0.505 649 V N -0.477 119.416 119.914 -0.036 0.000 2.392 649 V HA -0.301 3.818 4.120 -0.002 0.000 0.249 649 V C 2.642 178.628 176.094 -0.179 0.000 1.059 649 V CA 2.042 64.272 62.300 -0.117 0.000 1.051 649 V CB -1.204 30.645 31.823 0.043 0.000 0.658 649 V HN 0.534 nan 8.190 nan 0.000 0.455 650 S N 0.574 116.192 115.700 -0.137 0.000 2.368 650 S HA -0.186 4.283 4.470 -0.002 0.000 0.225 650 S C 2.260 176.762 174.600 -0.163 0.000 1.030 650 S CA 2.005 60.126 58.200 -0.133 0.000 0.999 650 S CB -0.306 62.833 63.200 -0.103 0.000 0.844 650 S HN 0.836 nan 8.310 nan 0.000 0.459 651 S N 0.864 116.459 115.700 -0.176 0.000 2.395 651 S HA 0.067 4.535 4.470 -0.002 0.000 0.225 651 S C 1.734 176.220 174.600 -0.190 0.000 1.027 651 S CA 0.506 58.614 58.200 -0.153 0.000 0.965 651 S CB -0.528 62.600 63.200 -0.120 0.000 0.812 651 S HN 0.456 nan 8.310 nan 0.000 0.482 652 E N 1.808 121.813 120.200 -0.325 0.000 2.077 652 E HA -0.040 4.309 4.350 -0.002 0.000 0.193 652 E C 2.140 178.583 176.600 -0.262 0.000 0.989 652 E CA 0.980 57.188 56.400 -0.320 0.000 0.800 652 E CB -0.491 28.925 29.700 -0.472 0.000 0.746 652 E HN 0.537 nan 8.360 nan 0.000 0.452 653 L N 0.471 121.509 121.223 -0.308 0.000 2.046 653 L HA -0.194 4.144 4.340 -0.002 0.000 0.208 653 L C 2.808 179.205 176.870 -0.788 0.000 1.077 653 L CA 1.222 55.809 54.840 -0.421 0.000 0.747 653 L CB -0.620 41.204 42.059 -0.392 0.000 0.896 653 L HN 0.262 nan 8.230 nan 0.000 0.432 654 H N 0.775 119.322 119.070 -0.872 0.000 2.293 654 H HA -0.195 4.360 4.556 -0.002 0.000 0.300 654 H C 2.441 177.577 175.328 -0.319 0.000 1.082 654 H CA 1.987 57.620 56.048 -0.691 0.000 1.308 654 H CB 0.098 29.708 29.762 -0.254 0.000 1.375 654 H HN 0.185 nan 8.280 nan 0.000 0.495 655 R N 0.376 120.791 120.500 -0.142 0.000 2.115 655 R HA -0.148 4.191 4.340 -0.002 0.000 0.239 655 R C 2.538 178.738 176.300 -0.166 0.000 1.133 655 R CA 2.089 58.125 56.100 -0.107 0.000 0.935 655 R CB -0.313 29.948 30.300 -0.066 0.000 0.853 655 R HN 0.349 nan 8.270 nan 0.000 0.433 656 L N 0.870 121.990 121.223 -0.173 0.000 2.554 656 L HA 0.025 4.364 4.340 -0.002 0.000 0.226 656 L C 0.233 177.033 176.870 -0.116 0.000 1.137 656 L CA 0.090 54.861 54.840 -0.116 0.000 0.863 656 L CB -0.022 41.987 42.059 -0.083 0.000 0.985 656 L HN 0.330 nan 8.230 nan 0.000 0.451 657 Q N 0.318 119.994 119.800 -0.207 0.000 2.439 657 Q HA -0.165 4.174 4.340 -0.002 0.000 0.325 657 Q C -0.268 175.759 176.000 0.045 0.000 1.372 657 Q CA 0.380 56.123 55.803 -0.100 0.000 0.909 657 Q CB -2.031 26.669 28.738 -0.064 0.000 1.167 657 Q HN 0.216 nan 8.270 nan 0.000 0.418 658 V N 1.236 121.185 119.914 0.058 0.000 2.763 658 V HA 0.089 4.208 4.120 -0.002 0.000 0.306 658 V C 1.270 177.615 176.094 0.418 0.000 1.059 658 V CA 0.724 63.152 62.300 0.215 0.000 1.138 658 V CB 1.299 33.272 31.823 0.250 0.000 0.940 658 V HN 0.586 nan 8.190 nan 0.000 0.489 659 S N 3.651 119.533 115.700 0.304 0.000 2.672 659 S HA 0.319 4.788 4.470 -0.002 0.000 0.276 659 S C 0.643 175.447 174.600 0.341 0.000 1.207 659 S CA -0.445 57.964 58.200 0.349 0.000 1.002 659 S CB 0.757 64.079 63.200 0.203 0.000 0.998 659 S HN 0.612 nan 8.310 nan 0.000 0.542 660 Y N 1.486 121.941 120.300 0.258 0.000 2.114 660 Y HA -0.185 4.363 4.550 -0.002 0.000 0.282 660 Y C 2.200 178.092 175.900 -0.013 0.000 1.165 660 Y CA 2.299 60.429 58.100 0.050 0.000 1.148 660 Y CB -0.706 37.869 38.460 0.193 0.000 0.972 660 Y HN 0.887 nan 8.280 nan 0.000 0.504 661 E N -0.365 119.843 120.200 0.012 0.000 2.110 661 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 661 E C 2.078 178.624 176.600 -0.090 0.000 0.988 661 E CA 1.324 57.668 56.400 -0.094 0.000 0.804 661 E CB -0.206 29.494 29.700 0.000 0.000 0.745 661 E HN 0.633 nan 8.360 nan 0.000 0.458 662 E N 0.309 120.497 120.200 -0.019 0.000 2.085 662 E HA -0.234 4.114 4.350 -0.002 0.000 0.194 662 E C 1.940 178.517 176.600 -0.038 0.000 0.994 662 E CA 1.336 57.729 56.400 -0.012 0.000 0.801 662 E CB -0.252 29.472 29.700 0.041 0.000 0.743 662 E HN 0.346 nan 8.360 nan 0.000 0.453 663 Y N 1.434 121.582 120.300 -0.254 0.000 2.145 663 Y HA -0.212 4.337 4.550 -0.003 0.000 0.286 663 Y C 1.902 177.652 175.900 -0.250 0.000 1.145 663 Y CA 1.368 59.281 58.100 -0.311 0.000 1.148 663 Y CB -0.292 37.537 38.460 -1.053 0.000 0.981 663 Y HN -0.061 nan 8.280 nan 0.000 0.507 664 L N -0.644 120.251 121.223 -0.548 0.000 2.079 664 L HA -0.315 4.023 4.340 -0.002 0.000 0.210 664 L C 2.605 179.278 176.870 -0.328 0.000 1.081 664 L CA 1.509 56.021 54.840 -0.547 0.000 0.752 664 L CB -0.937 40.863 42.059 -0.431 0.000 0.896 664 L HN 0.426 nan 8.230 nan 0.000 0.433 665 C N -0.715 118.459 119.300 -0.210 0.000 2.476 665 C HA -0.123 4.336 4.460 -0.002 0.000 0.278 665 C C 2.872 177.758 174.990 -0.174 0.000 1.274 665 C CA 0.478 59.425 59.018 -0.118 0.000 1.713 665 C CB -0.566 27.154 27.740 -0.033 0.000 2.039 665 C HN 0.477 nan 8.230 nan 0.000 0.484 666 M N 0.805 120.280 119.600 -0.208 0.000 2.108 666 M HA -0.218 4.260 4.480 -0.002 0.000 0.261 666 M C 2.302 178.297 176.300 -0.508 0.000 1.066 666 M CA 1.846 56.952 55.300 -0.322 0.000 1.107 666 M CB -0.534 31.929 32.600 -0.227 0.000 1.356 666 M HN 0.386 nan 8.290 nan 0.000 0.406 667 K N -0.177 119.938 120.400 -0.475 0.000 2.057 667 K HA -0.122 4.196 4.320 -0.002 0.000 0.206 667 K C 1.742 178.240 176.600 -0.171 0.000 1.050 667 K CA 1.793 57.828 56.287 -0.420 0.000 0.935 667 K CB -0.054 32.159 32.500 -0.479 0.000 0.715 667 K HN 0.230 nan 8.250 nan 0.000 0.439 668 T N 1.817 116.301 114.554 -0.117 0.000 2.684 668 T HA -0.158 4.191 4.350 -0.002 0.000 0.267 668 T C 1.724 176.325 174.700 -0.165 0.000 1.036 668 T CA 1.567 63.587 62.100 -0.134 0.000 1.148 668 T CB -0.224 68.327 68.868 -0.528 0.000 0.863 668 T HN 0.170 nan 8.240 nan 0.000 0.436 669 L N 0.331 121.462 121.223 -0.153 0.000 2.191 669 L HA -0.034 4.304 4.340 -0.002 0.000 0.212 669 L C 2.393 179.220 176.870 -0.071 0.000 1.103 669 L CA 0.844 55.649 54.840 -0.058 0.000 0.769 669 L CB -0.531 41.533 42.059 0.009 0.000 0.908 669 L HN 0.271 nan 8.230 nan 0.000 0.438 670 L N -0.969 120.161 121.223 -0.156 0.000 2.156 670 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 670 L C 2.458 179.275 176.870 -0.088 0.000 1.095 670 L CA 0.476 55.211 54.840 -0.174 0.000 0.770 670 L CB -0.302 41.622 42.059 -0.226 0.000 0.914 670 L HN 0.267 nan 8.230 nan 0.000 0.439 671 L N 0.111 121.349 121.223 0.026 0.000 2.127 671 L HA -0.161 4.178 4.340 -0.002 0.000 0.211 671 L C 1.549 178.495 176.870 0.127 0.000 1.089 671 L CA 1.801 56.703 54.840 0.104 0.000 0.757 671 L CB -0.216 41.901 42.059 0.096 0.000 0.899 671 L HN 0.173 nan 8.230 nan 0.000 0.434 672 L N -0.771 120.520 121.223 0.112 0.000 2.984 672 L HA 0.237 4.576 4.340 -0.002 0.000 0.246 672 L C 1.536 178.539 176.870 0.222 0.000 1.268 672 L CA 0.464 55.465 54.840 0.269 0.000 1.054 672 L CB -0.490 41.631 42.059 0.103 0.000 1.393 672 L HN 0.262 nan 8.230 nan 0.000 0.532 673 S N -2.805 112.926 115.700 0.052 0.000 2.524 673 S HA 0.175 4.643 4.470 -0.002 0.000 0.216 673 S C 0.739 175.376 174.600 0.062 0.000 0.987 673 S CA -0.324 57.869 58.200 -0.012 0.000 0.909 673 S CB 0.363 63.393 63.200 -0.284 0.000 0.781 673 S HN 0.219 nan 8.310 nan 0.000 0.521 674 S N 0.910 116.654 115.700 0.072 0.000 2.548 674 S HA 0.713 5.182 4.470 -0.002 0.000 0.276 674 S C -0.763 173.940 174.600 0.173 0.000 1.129 674 S CA -0.596 57.675 58.200 0.119 0.000 0.931 674 S CB 2.013 65.288 63.200 0.124 0.000 1.068 674 S HN 0.638 nan 8.310 nan 0.000 0.480 675 V N 0.418 120.388 119.914 0.095 0.000 3.102 675 V HA 0.801 4.919 4.120 -0.002 0.000 0.312 675 V C -3.136 173.035 176.094 0.129 0.000 1.135 675 V CA -3.130 59.145 62.300 -0.042 0.000 1.022 675 V CB 1.325 32.961 31.823 -0.311 0.000 1.056 675 V HN 0.548 nan 8.190 nan 0.000 0.436 676 P HA 0.325 nan 4.420 nan 0.000 0.269 676 P C 0.814 178.114 177.300 -0.001 0.000 1.209 676 P CA 0.543 63.698 63.100 0.091 0.000 0.776 676 P CB 0.633 32.335 31.700 0.003 0.000 0.876 677 K N 1.608 122.003 120.400 -0.008 0.000 2.074 677 K HA -0.207 4.111 4.320 -0.002 0.000 0.209 677 K C 1.848 178.429 176.600 -0.032 0.000 1.048 677 K CA 2.701 58.971 56.287 -0.028 0.000 0.926 677 K CB -2.110 30.370 32.500 -0.032 0.000 0.713 677 K HN 0.648 nan 8.250 nan 0.000 0.444 678 D N -0.616 119.765 120.400 -0.031 0.000 2.269 678 D HA 0.361 4.999 4.640 -0.002 0.000 0.208 678 D C 1.299 177.569 176.300 -0.050 0.000 0.963 678 D CA 1.482 55.460 54.000 -0.036 0.000 0.864 678 D CB -0.463 40.317 40.800 -0.033 0.000 0.936 678 D HN 1.481 nan 8.370 nan 0.000 0.505 679 G N -1.580 107.180 108.800 -0.067 0.000 2.629 679 G HA2 0.061 4.019 3.960 -0.002 0.000 0.686 679 G HA3 0.061 4.019 3.960 -0.002 0.000 0.686 679 G C -0.362 174.463 174.900 -0.125 0.000 1.232 679 G CA -0.386 44.656 45.100 -0.096 0.000 0.803 679 G HN 0.697 nan 8.290 nan 0.000 0.638 680 L N 0.591 121.708 121.223 -0.176 0.000 2.472 680 L HA 0.275 4.613 4.340 -0.002 0.000 0.260 680 L C 2.098 178.901 176.870 -0.111 0.000 1.209 680 L CA -0.347 54.387 54.840 -0.177 0.000 0.817 680 L CB 0.463 42.377 42.059 -0.242 0.000 1.106 680 L HN 0.790 nan 8.230 nan 0.000 0.479 681 K N 0.113 120.454 120.400 -0.098 0.000 2.103 681 K HA -0.018 4.301 4.320 -0.002 0.000 0.204 681 K C 0.805 177.356 176.600 -0.083 0.000 1.052 681 K CA 0.980 57.204 56.287 -0.106 0.000 0.945 681 K CB 0.066 32.468 32.500 -0.164 0.000 0.722 681 K HN 0.460 nan 8.250 nan 0.000 0.443 682 S N 1.531 117.201 115.700 -0.050 0.000 2.481 682 S HA 0.055 4.524 4.470 -0.002 0.000 0.243 682 S C 0.803 175.417 174.600 0.023 0.000 1.152 682 S CA -0.307 57.883 58.200 -0.016 0.000 1.168 682 S CB 0.700 63.900 63.200 -0.001 0.000 0.835 682 S HN 0.175 nan 8.310 nan 0.000 0.474 683 Q N 2.641 122.444 119.800 0.005 0.000 2.133 683 Q HA -0.227 4.111 4.340 -0.002 0.000 0.208 683 Q C 1.929 178.004 176.000 0.124 0.000 0.991 683 Q CA 2.104 57.940 55.803 0.054 0.000 0.867 683 Q CB -0.226 28.516 28.738 0.007 0.000 0.911 683 Q HN 0.540 nan 8.270 nan 0.000 0.417 684 E N -0.398 119.839 120.200 0.060 0.000 2.038 684 E HA -0.195 4.154 4.350 -0.002 0.000 0.195 684 E C 1.706 178.336 176.600 0.049 0.000 1.000 684 E CA 1.489 57.916 56.400 0.045 0.000 0.803 684 E CB -0.720 28.988 29.700 0.014 0.000 0.750 684 E HN 0.417 nan 8.360 nan 0.000 0.448 685 L N -0.071 121.181 121.223 0.049 0.000 2.131 685 L HA -0.011 4.328 4.340 -0.002 0.000 0.210 685 L C 2.206 179.114 176.870 0.062 0.000 1.092 685 L CA 1.770 56.632 54.840 0.035 0.000 0.759 685 L CB -0.848 41.223 42.059 0.021 0.000 0.903 685 L HN 0.325 nan 8.230 nan 0.000 0.435 686 F N 0.444 120.377 119.950 -0.028 0.000 2.102 686 F HA -0.226 4.300 4.527 -0.003 0.000 0.298 686 F C 2.143 177.944 175.800 0.003 0.000 1.105 686 F CA 2.008 60.000 58.000 -0.013 0.000 1.239 686 F CB -0.419 38.565 39.000 -0.027 0.000 0.991 686 F HN 0.186 nan 8.300 nan 0.000 0.474 687 D N 0.465 120.857 120.400 -0.013 0.000 2.123 687 D HA -0.186 4.453 4.640 -0.002 0.000 0.196 687 D C 2.153 178.365 176.300 -0.147 0.000 0.992 687 D CA 1.656 55.591 54.000 -0.109 0.000 0.833 687 D CB -0.463 40.350 40.800 0.022 0.000 0.954 687 D HN 0.522 nan 8.370 nan 0.000 0.455 688 E N 0.146 120.292 120.200 -0.090 0.000 2.077 688 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 688 E C 2.379 178.907 176.600 -0.120 0.000 0.989 688 E CA 0.509 56.858 56.400 -0.085 0.000 0.800 688 E CB -0.032 29.635 29.700 -0.054 0.000 0.746 688 E HN 0.311 nan 8.360 nan 0.000 0.452 689 I N 0.581 121.074 120.570 -0.128 0.000 2.202 689 I HA -0.257 3.912 4.170 -0.002 0.000 0.242 689 I C 2.714 178.786 176.117 -0.075 0.000 1.091 689 I CA 0.950 62.201 61.300 -0.082 0.000 1.368 689 I CB -0.188 37.816 38.000 0.006 0.000 1.058 689 I HN -0.003 nan 8.210 nan 0.000 0.410 690 R N 0.630 120.974 120.500 -0.259 0.000 2.094 690 R HA -0.262 4.077 4.340 -0.002 0.000 0.239 690 R C 2.338 178.597 176.300 -0.068 0.000 1.137 690 R CA 2.094 58.059 56.100 -0.226 0.000 0.943 690 R CB -0.290 29.709 30.300 -0.503 0.000 0.850 690 R HN 0.143 nan 8.270 nan 0.000 0.433 691 M N 0.246 119.787 119.600 -0.100 0.000 2.213 691 M HA -0.099 4.380 4.480 -0.002 0.000 0.263 691 M C 1.772 178.035 176.300 -0.062 0.000 1.062 691 M CA 1.896 57.171 55.300 -0.042 0.000 1.105 691 M CB -0.282 32.288 32.600 -0.050 0.000 1.385 691 M HN 0.142 nan 8.290 nan 0.000 0.417 692 T N -0.404 114.054 114.554 -0.159 0.000 2.720 692 T HA -0.171 4.177 4.350 -0.002 0.000 0.268 692 T C 1.321 175.812 174.700 -0.349 0.000 1.037 692 T CA 1.860 63.777 62.100 -0.304 0.000 1.144 692 T CB -0.464 68.108 68.868 -0.493 0.000 0.864 692 T HN 0.429 nan 8.240 nan 0.000 0.444 693 Y N 0.388 120.672 120.300 -0.026 0.000 2.475 693 Y HA 0.283 4.832 4.550 -0.002 0.000 0.289 693 Y C 2.088 178.006 175.900 0.032 0.000 1.121 693 Y CA -0.431 57.660 58.100 -0.015 0.000 1.257 693 Y CB -0.504 37.932 38.460 -0.040 0.000 1.026 693 Y HN 0.204 nan 8.280 nan 0.000 0.555 694 I N 0.070 120.753 120.570 0.189 0.000 2.226 694 I HA -0.328 3.841 4.170 -0.002 0.000 0.245 694 I C 2.120 178.362 176.117 0.208 0.000 1.100 694 I CA 1.583 63.035 61.300 0.253 0.000 1.374 694 I CB -0.308 37.880 38.000 0.313 0.000 1.057 694 I HN 0.149 nan 8.210 nan 0.000 0.413 695 K N 0.225 120.683 120.400 0.097 0.000 2.148 695 K HA -0.214 4.105 4.320 -0.002 0.000 0.204 695 K C 2.008 178.622 176.600 0.023 0.000 1.050 695 K CA 1.180 57.492 56.287 0.042 0.000 0.942 695 K CB -0.057 32.434 32.500 -0.015 0.000 0.724 695 K HN 0.129 nan 8.250 nan 0.000 0.446 696 E N 1.083 121.295 120.200 0.020 0.000 2.152 696 E HA -0.125 4.223 4.350 -0.002 0.000 0.192 696 E C 1.726 178.356 176.600 0.051 0.000 0.983 696 E CA 0.413 56.829 56.400 0.027 0.000 0.818 696 E CB -0.040 29.692 29.700 0.052 0.000 0.758 696 E HN 0.074 nan 8.360 nan 0.000 0.467 697 L N 0.012 121.282 121.223 0.079 0.000 2.017 697 L HA -0.000 4.338 4.340 -0.002 0.000 0.208 697 L C 2.165 179.074 176.870 0.066 0.000 1.073 697 L CA 2.474 57.344 54.840 0.051 0.000 0.745 697 L CB -1.188 40.883 42.059 0.021 0.000 0.894 697 L HN 0.230 nan 8.230 nan 0.000 0.432 698 G N -0.629 108.240 108.800 0.114 0.000 2.469 698 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.219 698 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.219 698 G C 1.687 176.554 174.900 -0.056 0.000 1.150 698 G CA 1.038 46.146 45.100 0.014 0.000 0.763 698 G HN 0.450 nan 8.290 nan 0.000 0.561 699 K N 0.521 120.902 120.400 -0.031 0.000 2.097 699 K HA 0.031 4.350 4.320 -0.002 0.000 0.206 699 K C 2.928 179.516 176.600 -0.021 0.000 1.049 699 K CA 0.947 57.215 56.287 -0.033 0.000 0.933 699 K CB -0.196 32.292 32.500 -0.020 0.000 0.717 699 K HN 0.301 nan 8.250 nan 0.000 0.442 700 A N 1.337 124.154 122.820 -0.006 0.000 1.930 700 A HA -0.098 4.221 4.320 -0.002 0.000 0.217 700 A C 2.061 179.645 177.584 0.000 0.000 1.175 700 A CA 1.088 53.126 52.037 0.002 0.000 0.627 700 A CB -0.436 18.566 19.000 0.003 0.000 0.815 700 A HN 0.158 nan 8.150 nan 0.000 0.443 701 I N -0.606 119.957 120.570 -0.011 0.000 2.353 701 I HA -0.164 4.005 4.170 -0.002 0.000 0.248 701 I C 2.247 178.339 176.117 -0.041 0.000 1.119 701 I CA 0.751 62.040 61.300 -0.019 0.000 1.417 701 I CB -0.221 37.765 38.000 -0.023 0.000 1.078 701 I HN 0.129 nan 8.210 nan 0.000 0.421 702 V N 1.397 121.272 119.914 -0.065 0.000 2.358 702 V HA -0.305 3.813 4.120 -0.002 0.000 0.246 702 V C 3.047 179.122 176.094 -0.031 0.000 1.047 702 V CA 2.483 64.743 62.300 -0.067 0.000 1.035 702 V CB -1.176 30.598 31.823 -0.082 0.000 0.658 702 V HN 0.527 nan 8.190 nan 0.000 0.452 703 K N 0.357 120.746 120.400 -0.017 0.000 2.063 703 K HA -0.207 4.111 4.320 -0.002 0.000 0.208 703 K C 2.217 178.822 176.600 0.009 0.000 1.048 703 K CA 1.993 58.279 56.287 -0.000 0.000 0.928 703 K CB -0.689 31.817 32.500 0.009 0.000 0.713 703 K HN 0.559 nan 8.250 nan 0.000 0.442 704 R N 0.429 120.935 120.500 0.012 0.000 2.064 704 R HA -0.024 4.315 4.340 -0.002 0.000 0.228 704 R C 1.939 178.248 176.300 0.014 0.000 1.144 704 R CA 1.466 57.579 56.100 0.022 0.000 0.932 704 R CB -0.434 29.885 30.300 0.031 0.000 0.833 704 R HN 0.600 nan 8.270 nan 0.000 0.429 710 Q N 1.716 121.566 119.800 0.083 0.000 2.167 710 Q HA -0.055 4.283 4.340 -0.002 0.000 0.202 710 Q C 1.249 177.286 176.000 0.062 0.000 0.970 710 Q CA 1.322 57.166 55.803 0.068 0.000 0.855 710 Q CB -0.372 28.390 28.738 0.040 0.000 0.911 710 Q HN 0.686 nan 8.270 nan 0.000 0.438 711 N N 0.038 118.741 118.700 0.006 0.000 2.069 711 N HA -0.173 4.565 4.740 -0.002 0.000 0.191 711 N C 1.541 176.987 175.510 -0.107 0.000 1.031 711 N CA 1.168 54.152 53.050 -0.110 0.000 0.852 711 N CB -0.512 37.817 38.487 -0.264 0.000 1.018 711 N HN 0.375 nan 8.380 nan 0.000 0.423 712 W N 1.552 122.906 121.300 0.089 0.000 2.418 712 W HA -0.096 4.563 4.660 -0.002 0.000 0.292 712 W C 2.754 179.396 176.519 0.204 0.000 1.213 712 W CA 0.380 57.799 57.345 0.123 0.000 1.283 712 W CB -0.467 29.021 29.460 0.047 0.000 1.119 712 W HN -0.038 nan 8.180 nan 0.000 0.542 713 Q N 0.118 120.117 119.800 0.332 0.000 2.096 713 Q HA -0.231 4.108 4.340 -0.002 0.000 0.204 713 Q C 1.902 178.058 176.000 0.260 0.000 0.982 713 Q CA 1.864 57.810 55.803 0.239 0.000 0.850 713 Q CB -0.678 28.140 28.738 0.133 0.000 0.901 713 Q HN 0.491 nan 8.270 nan 0.000 0.422 714 R N -0.744 119.874 120.500 0.197 0.000 2.073 714 R HA -0.055 4.284 4.340 -0.002 0.000 0.229 714 R C 2.138 178.535 176.300 0.162 0.000 1.120 714 R CA 1.465 57.649 56.100 0.140 0.000 0.967 714 R CB -0.444 29.902 30.300 0.076 0.000 0.862 714 R HN 0.444 nan 8.270 nan 0.000 0.436 715 F N 0.337 120.325 119.950 0.063 0.000 2.120 715 F HA -0.289 4.237 4.527 -0.002 0.000 0.300 715 F C 1.936 177.832 175.800 0.160 0.000 1.095 715 F CA 1.852 59.888 58.000 0.061 0.000 1.249 715 F CB -0.459 38.572 39.000 0.052 0.000 0.995 715 F HN 0.130 nan 8.300 nan 0.000 0.480 716 Y N 1.135 121.637 120.300 0.337 0.000 2.145 716 Y HA -0.286 4.263 4.550 -0.002 0.000 0.286 716 Y C 2.496 178.412 175.900 0.027 0.000 1.145 716 Y CA 2.297 60.540 58.100 0.238 0.000 1.148 716 Y CB -0.698 37.889 38.460 0.211 0.000 0.981 716 Y HN 0.187 nan 8.280 nan 0.000 0.507 717 Q N -0.034 119.851 119.800 0.141 0.000 2.084 717 Q HA -0.169 4.170 4.340 -0.002 0.000 0.202 717 Q C 2.295 178.231 176.000 -0.107 0.000 0.978 717 Q CA 2.054 57.866 55.803 0.015 0.000 0.844 717 Q CB -0.210 28.577 28.738 0.081 0.000 0.898 717 Q HN 0.520 nan 8.270 nan 0.000 0.426 718 L N 0.100 121.238 121.223 -0.143 0.000 2.072 718 L HA -0.134 4.205 4.340 -0.002 0.000 0.205 718 L C 2.644 179.307 176.870 -0.345 0.000 1.079 718 L CA 1.562 56.278 54.840 -0.206 0.000 0.752 718 L CB -0.985 40.946 42.059 -0.214 0.000 0.906 718 L HN 0.403 nan 8.230 nan 0.000 0.436 719 T N -2.918 111.311 114.554 -0.542 0.000 2.915 719 T HA -0.183 4.165 4.350 -0.002 0.000 0.269 719 T C 1.822 176.371 174.700 -0.252 0.000 1.071 719 T CA 0.972 62.638 62.100 -0.724 0.000 1.132 719 T CB -0.107 68.129 68.868 -1.054 0.000 0.878 719 T HN 0.009 nan 8.240 nan 0.000 0.479 720 K N 0.796 121.077 120.400 -0.199 0.000 2.057 720 K HA 0.128 4.446 4.320 -0.002 0.000 0.206 720 K C 2.027 178.597 176.600 -0.050 0.000 1.050 720 K CA 0.737 56.930 56.287 -0.157 0.000 0.935 720 K CB -0.851 31.433 32.500 -0.359 0.000 0.715 720 K HN 0.309 nan 8.250 nan 0.000 0.439 721 L N 0.769 121.950 121.223 -0.071 0.000 2.046 721 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 721 L C 1.754 178.627 176.870 0.005 0.000 1.077 721 L CA 1.638 56.479 54.840 0.002 0.000 0.747 721 L CB -0.587 41.473 42.059 0.002 0.000 0.896 721 L HN 0.233 nan 8.230 nan 0.000 0.432 722 L N -0.585 120.582 121.223 -0.094 0.000 2.012 722 L HA -0.263 4.075 4.340 -0.002 0.000 0.210 722 L C 2.291 179.135 176.870 -0.043 0.000 1.073 722 L CA 1.601 56.369 54.840 -0.119 0.000 0.748 722 L CB -0.942 41.002 42.059 -0.191 0.000 0.891 722 L HN 0.273 nan 8.230 nan 0.000 0.431 723 D N -0.309 120.128 120.400 0.062 0.000 2.149 723 D HA -0.160 4.478 4.640 -0.002 0.000 0.198 723 D C 2.355 178.732 176.300 0.127 0.000 0.990 723 D CA 1.695 55.788 54.000 0.155 0.000 0.839 723 D CB -0.175 40.768 40.800 0.238 0.000 0.948 723 D HN 0.366 nan 8.370 nan 0.000 0.460 724 S N -0.495 115.270 115.700 0.109 0.000 2.515 724 S HA -0.047 4.421 4.470 -0.002 0.000 0.231 724 S C 1.812 176.476 174.600 0.107 0.000 0.987 724 S CA 0.293 58.571 58.200 0.130 0.000 0.936 724 S CB -0.136 63.188 63.200 0.206 0.000 0.766 724 S HN 0.049 nan 8.310 nan 0.000 0.528 725 M N 1.692 121.328 119.600 0.060 0.000 2.279 725 M HA -0.029 4.449 4.480 -0.002 0.000 0.264 725 M C 1.849 178.137 176.300 -0.019 0.000 1.062 725 M CA 1.217 56.537 55.300 0.032 0.000 1.099 725 M CB -1.494 31.142 32.600 0.059 0.000 1.394 725 M HN 0.433 nan 8.290 nan 0.000 0.426 726 H N -0.245 118.940 119.070 0.191 0.000 2.319 726 H HA -0.140 4.415 4.556 -0.002 0.000 0.299 726 H C 2.031 177.342 175.328 -0.029 0.000 1.092 726 H CA 1.671 57.818 56.048 0.165 0.000 1.302 726 H CB -0.336 29.532 29.762 0.177 0.000 1.373 726 H HN 0.507 nan 8.280 nan 0.000 0.497 727 E N 0.394 120.644 120.200 0.082 0.000 2.106 727 E HA -0.093 4.256 4.350 -0.002 0.000 0.192 727 E C 2.379 178.885 176.600 -0.157 0.000 0.984 727 E CA 0.661 57.037 56.400 -0.040 0.000 0.806 727 E CB 0.250 29.921 29.700 -0.048 0.000 0.750 727 E HN 0.069 nan 8.360 nan 0.000 0.458 728 V N 0.421 120.246 119.914 -0.149 0.000 2.233 728 V HA -0.278 3.841 4.120 -0.002 0.000 0.247 728 V C 2.364 178.277 176.094 -0.302 0.000 1.050 728 V CA 1.621 63.807 62.300 -0.190 0.000 1.010 728 V CB -0.403 31.388 31.823 -0.052 0.000 0.637 728 V HN 0.203 nan 8.190 nan 0.000 0.444 729 V N -0.219 119.471 119.914 -0.374 0.000 2.343 729 V HA -0.303 3.815 4.120 -0.002 0.000 0.247 729 V C 2.441 178.274 176.094 -0.435 0.000 1.051 729 V CA 2.311 64.286 62.300 -0.542 0.000 1.036 729 V CB -0.648 30.534 31.823 -1.068 0.000 0.654 729 V HN 0.687 nan 8.190 nan 0.000 0.451 730 E N 0.379 120.398 120.200 -0.302 0.000 2.097 730 E HA -0.261 4.087 4.350 -0.002 0.000 0.196 730 E C 2.102 178.526 176.600 -0.293 0.000 1.000 730 E CA 1.721 57.980 56.400 -0.236 0.000 0.804 730 E CB -0.099 29.534 29.700 -0.113 0.000 0.740 730 E HN 0.623 nan 8.360 nan 0.000 0.454 731 N N 0.276 118.759 118.700 -0.360 0.000 2.080 731 N HA -0.145 4.593 4.740 -0.002 0.000 0.189 731 N C 2.071 177.376 175.510 -0.343 0.000 1.036 731 N CA 1.133 53.921 53.050 -0.437 0.000 0.846 731 N CB -0.299 37.615 38.487 -0.955 0.000 1.015 731 N HN 0.237 nan 8.380 nan 0.000 0.423 732 L N 1.039 122.048 121.223 -0.356 0.000 2.127 732 L HA -0.118 4.220 4.340 -0.002 0.000 0.211 732 L C 2.334 179.037 176.870 -0.278 0.000 1.089 732 L CA 0.725 55.428 54.840 -0.228 0.000 0.757 732 L CB -0.362 41.552 42.059 -0.242 0.000 0.899 732 L HN 0.129 nan 8.230 nan 0.000 0.434 733 L N -0.704 120.225 121.223 -0.490 0.000 2.044 733 L HA -0.154 4.185 4.340 -0.002 0.000 0.205 733 L C 2.361 178.750 176.870 -0.802 0.000 1.075 733 L CA 0.839 55.158 54.840 -0.868 0.000 0.747 733 L CB -0.605 40.824 42.059 -1.050 0.000 0.903 733 L HN 0.315 nan 8.230 nan 0.000 0.435 734 N N -0.320 118.131 118.700 -0.414 0.000 2.137 734 N HA -0.272 4.467 4.740 -0.002 0.000 0.190 734 N C 1.713 177.189 175.510 -0.056 0.000 1.017 734 N CA 1.523 54.475 53.050 -0.162 0.000 0.859 734 N CB -0.446 37.992 38.487 -0.081 0.000 1.002 734 N HN 0.360 nan 8.380 nan 0.000 0.428 735 Y N 0.922 121.135 120.300 -0.144 0.000 2.163 735 Y HA -0.162 4.386 4.550 -0.003 0.000 0.288 735 Y C 2.734 178.642 175.900 0.014 0.000 1.136 735 Y CA 1.208 59.285 58.100 -0.040 0.000 1.147 735 Y CB -0.835 37.608 38.460 -0.029 0.000 0.987 735 Y HN 0.154 nan 8.280 nan 0.000 0.509 736 C N 0.206 119.438 119.300 -0.114 0.000 2.432 736 C HA -0.192 4.266 4.460 -0.002 0.000 0.277 736 C C 2.624 177.633 174.990 0.031 0.000 1.249 736 C CA 1.352 60.338 59.018 -0.053 0.000 1.725 736 C CB -1.921 25.798 27.740 -0.035 0.000 2.028 736 C HN 0.609 nan 8.230 nan 0.000 0.477 737 F N 1.086 120.997 119.950 -0.066 0.000 2.146 737 F HA -0.060 4.465 4.527 -0.003 0.000 0.298 737 F C 2.565 178.361 175.800 -0.008 0.000 1.096 737 F CA 1.662 59.625 58.000 -0.062 0.000 1.275 737 F CB -1.598 37.344 39.000 -0.096 0.000 1.008 737 F HN 0.421 nan 8.300 nan 0.000 0.480 738 Q N 0.049 119.924 119.800 0.125 0.000 2.050 738 Q HA -0.173 4.166 4.340 -0.002 0.000 0.202 738 Q C 1.965 177.970 176.000 0.008 0.000 0.980 738 Q CA 2.413 58.246 55.803 0.050 0.000 0.840 738 Q CB -0.172 28.573 28.738 0.012 0.000 0.898 738 Q HN 0.339 nan 8.270 nan 0.000 0.424 739 T N 0.541 115.030 114.554 -0.109 0.000 2.746 739 T HA -0.150 4.198 4.350 -0.002 0.000 0.267 739 T C 1.284 176.077 174.700 0.156 0.000 1.039 739 T CA 1.257 63.326 62.100 -0.052 0.000 1.142 739 T CB -0.428 68.306 68.868 -0.223 0.000 0.866 739 T HN 0.337 nan 8.240 nan 0.000 0.444 740 F N 1.368 121.319 119.950 0.002 0.000 2.134 740 F HA 0.064 4.590 4.527 -0.003 0.000 0.299 740 F C 1.728 177.503 175.800 -0.042 0.000 1.097 740 F CA 1.129 59.054 58.000 -0.124 0.000 1.264 740 F CB -0.224 38.551 39.000 -0.376 0.000 1.001 740 F HN 0.044 nan 8.300 nan 0.000 0.479 741 L N -0.439 120.855 121.223 0.118 0.000 2.591 741 L HA 0.007 4.345 4.340 -0.002 0.000 0.228 741 L C 0.081 176.950 176.870 -0.002 0.000 1.133 741 L CA -0.019 54.847 54.840 0.044 0.000 0.880 741 L CB -0.531 41.588 42.059 0.099 0.000 1.033 741 L HN -0.054 nan 8.230 nan 0.000 0.450 742 D N 0.883 121.287 120.400 0.007 0.000 2.358 742 D HA 0.003 4.642 4.640 -0.002 0.000 0.258 742 D C 0.889 177.188 176.300 -0.002 0.000 1.223 742 D CA 0.330 54.338 54.000 0.014 0.000 0.886 742 D CB 1.131 41.952 40.800 0.035 0.000 1.120 742 D HN 0.058 nan 8.370 nan 0.000 0.482 743 K N 1.228 121.627 120.400 -0.001 0.000 2.167 743 K HA -0.065 4.254 4.320 -0.002 0.000 0.203 743 K C 1.801 178.409 176.600 0.013 0.000 1.052 743 K CA 1.092 57.375 56.287 -0.006 0.000 0.956 743 K CB 0.129 32.626 32.500 -0.005 0.000 0.735 743 K HN 0.500 nan 8.250 nan 0.000 0.451 744 T N -1.100 113.469 114.554 0.025 0.000 3.085 744 T HA 0.074 4.423 4.350 -0.002 0.000 0.263 744 T C 0.812 175.546 174.700 0.057 0.000 1.127 744 T CA 0.304 62.425 62.100 0.035 0.000 1.103 744 T CB -0.055 68.834 68.868 0.035 0.000 0.921 744 T HN -0.050 nan 8.240 nan 0.000 0.510 745 M N 1.827 121.471 119.600 0.073 0.000 2.238 745 M HA 0.550 5.028 4.480 -0.002 0.000 0.350 745 M C 0.435 176.815 176.300 0.133 0.000 1.138 745 M CA -0.430 54.946 55.300 0.126 0.000 1.040 745 M CB 1.817 34.496 32.600 0.133 0.000 1.639 745 M HN 0.193 nan 8.290 nan 0.000 0.451 746 S N 3.333 119.159 115.700 0.210 0.000 3.548 746 S HA 0.592 5.061 4.470 -0.002 0.000 0.195 746 S C 0.147 174.915 174.600 0.280 0.000 1.432 746 S CA -0.515 57.812 58.200 0.212 0.000 1.087 746 S CB -0.904 62.415 63.200 0.199 0.000 1.337 746 S HN 0.656 nan 8.310 nan 0.000 0.505 747 I N 0.954 121.607 120.570 0.138 0.000 2.312 747 I HA 0.828 4.997 4.170 -0.002 0.000 0.291 747 I C 0.377 176.443 176.117 -0.084 0.000 1.031 747 I CA -0.647 60.608 61.300 -0.074 0.000 1.293 747 I CB -0.420 37.504 38.000 -0.127 0.000 1.403 747 I HN 0.685 nan 8.210 nan 0.000 0.484 748 E N 5.596 125.685 120.200 -0.185 0.000 2.259 748 E HA 0.642 4.991 4.350 -0.002 0.000 0.281 748 E C -1.075 175.399 176.600 -0.210 0.000 1.037 748 E CA -0.347 56.005 56.400 -0.081 0.000 0.854 748 E CB 0.655 30.321 29.700 -0.056 0.000 1.051 748 E HN 0.750 nan 8.360 nan 0.000 0.409 749 F N 2.605 122.576 119.950 0.036 0.000 2.492 749 F HA 0.543 5.069 4.527 -0.002 0.000 0.327 749 F C -1.598 174.239 175.800 0.061 0.000 1.079 749 F CA -2.166 55.881 58.000 0.079 0.000 0.967 749 F CB 2.270 41.394 39.000 0.206 0.000 1.169 749 F HN 0.344 nan 8.300 nan 0.000 0.472 750 P HA 0.163 nan 4.420 nan 0.000 0.274 750 P C -0.075 177.300 177.300 0.126 0.000 1.237 750 P CA -0.187 62.990 63.100 0.128 0.000 0.793 750 P CB 1.032 32.781 31.700 0.083 0.000 0.977 751 E N -0.026 120.223 120.200 0.081 0.000 2.077 751 E HA -0.192 4.156 4.350 -0.002 0.000 0.193 751 E C 1.785 178.396 176.600 0.018 0.000 0.989 751 E CA 1.089 57.525 56.400 0.060 0.000 0.800 751 E CB -0.347 29.380 29.700 0.045 0.000 0.746 751 E HN 0.311 nan 8.360 nan 0.000 0.452 752 M N 0.954 120.555 119.600 0.003 0.000 2.088 752 M HA -0.212 4.267 4.480 -0.002 0.000 0.256 752 M C 1.942 178.174 176.300 -0.113 0.000 1.071 752 M CA 1.672 56.949 55.300 -0.040 0.000 1.097 752 M CB -0.299 32.286 32.600 -0.026 0.000 1.315 752 M HN 0.080 nan 8.290 nan 0.000 0.406 753 L N -0.982 120.171 121.223 -0.117 0.000 2.093 753 L HA -0.119 4.219 4.340 -0.002 0.000 0.208 753 L C 2.475 179.197 176.870 -0.247 0.000 1.085 753 L CA 0.971 55.658 54.840 -0.254 0.000 0.755 753 L CB -0.969 41.009 42.059 -0.135 0.000 0.904 753 L HN 0.461 nan 8.230 nan 0.000 0.435 754 A N 0.383 123.153 122.820 -0.083 0.000 1.883 754 A HA -0.273 4.045 4.320 -0.002 0.000 0.217 754 A C 2.399 179.891 177.584 -0.153 0.000 1.186 754 A CA 2.249 54.246 52.037 -0.067 0.000 0.624 754 A CB -0.907 18.204 19.000 0.184 0.000 0.822 754 A HN 0.445 nan 8.150 nan 0.000 0.444 755 E N 0.023 120.170 120.200 -0.088 0.000 2.051 755 E HA -0.157 4.192 4.350 -0.002 0.000 0.192 755 E C 1.870 178.389 176.600 -0.134 0.000 0.991 755 E CA 1.488 57.838 56.400 -0.083 0.000 0.799 755 E CB -0.860 28.811 29.700 -0.048 0.000 0.748 755 E HN 0.689 nan 8.360 nan 0.000 0.449 756 I N -0.139 120.321 120.570 -0.185 0.000 2.286 756 I HA -0.187 3.982 4.170 -0.002 0.000 0.248 756 I C 2.682 178.692 176.117 -0.178 0.000 1.115 756 I CA 1.246 62.428 61.300 -0.196 0.000 1.392 756 I CB -0.175 37.604 38.000 -0.368 0.000 1.065 756 I HN 0.260 nan 8.210 nan 0.000 0.418 757 I N 0.079 120.458 120.570 -0.318 0.000 2.163 757 I HA -0.254 3.914 4.170 -0.002 0.000 0.240 757 I C 2.545 178.375 176.117 -0.478 0.000 1.081 757 I CA 1.498 62.567 61.300 -0.384 0.000 1.353 757 I CB -0.524 36.997 38.000 -0.798 0.000 1.054 757 I HN 0.170 nan 8.210 nan 0.000 0.407 758 T N 0.569 114.848 114.554 -0.459 0.000 2.699 758 T HA -0.243 4.105 4.350 -0.002 0.000 0.268 758 T C 1.798 176.403 174.700 -0.159 0.000 1.036 758 T CA 1.800 63.749 62.100 -0.251 0.000 1.147 758 T CB -0.527 68.288 68.868 -0.088 0.000 0.862 758 T HN 0.415 nan 8.240 nan 0.000 0.446 759 N N 0.253 118.885 118.700 -0.113 0.000 2.120 759 N HA -0.140 4.599 4.740 -0.002 0.000 0.188 759 N C 1.820 177.316 175.510 -0.023 0.000 1.024 759 N CA 0.986 54.008 53.050 -0.046 0.000 0.852 759 N CB 0.025 38.506 38.487 -0.010 0.000 1.003 759 N HN 0.328 nan 8.380 nan 0.000 0.424 760 Q N 0.556 120.343 119.800 -0.021 0.000 2.269 760 Q HA 0.065 4.403 4.340 -0.002 0.000 0.201 760 Q C 2.282 178.268 176.000 -0.023 0.000 0.946 760 Q CA 0.064 55.932 55.803 0.107 0.000 0.877 760 Q CB 0.031 28.994 28.738 0.376 0.000 0.963 760 Q HN 0.487 nan 8.270 nan 0.000 0.472 761 I N 1.640 121.971 120.570 -0.397 0.000 2.145 761 I HA -0.270 3.898 4.170 -0.002 0.000 0.244 761 I C -0.547 175.472 176.117 -0.163 0.000 1.075 761 I CA 1.711 62.671 61.300 -0.568 0.000 1.332 761 I CB -2.173 35.516 38.000 -0.519 0.000 1.033 761 I HN 0.140 nan 8.210 nan 0.000 0.410 762 P HA -0.084 nan 4.420 nan 0.000 0.222 762 P C 1.485 178.790 177.300 0.008 0.000 1.153 762 P CA 1.188 64.273 63.100 -0.025 0.000 0.798 762 P CB -0.088 31.596 31.700 -0.028 0.000 0.796 763 K N -1.100 119.305 120.400 0.008 0.000 2.147 763 K HA -0.141 4.178 4.320 -0.002 0.000 0.205 763 K C 2.008 178.528 176.600 -0.134 0.000 1.049 763 K CA 1.341 57.587 56.287 -0.068 0.000 0.936 763 K CB -0.560 31.869 32.500 -0.117 0.000 0.722 763 K HN 0.238 nan 8.250 nan 0.000 0.446 764 Y N 0.765 121.043 120.300 -0.038 0.000 2.314 764 Y HA -0.150 4.399 4.550 -0.002 0.000 0.293 764 Y C 2.990 178.885 175.900 -0.009 0.000 1.129 764 Y CA 1.324 59.419 58.100 -0.009 0.000 1.201 764 Y CB -0.359 38.145 38.460 0.074 0.000 0.999 764 Y HN 0.194 nan 8.280 nan 0.000 0.541 765 S N 0.624 116.399 115.700 0.126 0.000 2.371 765 S HA -0.216 4.253 4.470 -0.002 0.000 0.224 765 S C 1.951 176.565 174.600 0.024 0.000 1.029 765 S CA 1.491 59.729 58.200 0.064 0.000 0.978 765 S CB -1.502 61.724 63.200 0.043 0.000 0.833 765 S HN 0.537 nan 8.310 nan 0.000 0.466 766 N N 0.691 119.393 118.700 0.002 0.000 2.381 766 N HA 0.291 5.029 4.740 -0.002 0.000 0.182 766 N C 1.791 177.284 175.510 -0.029 0.000 1.025 766 N CA 1.309 54.350 53.050 -0.016 0.000 0.888 766 N CB -0.975 37.498 38.487 -0.023 0.000 0.965 766 N HN 1.634 nan 8.380 nan 0.000 0.438 767 G N -2.419 106.353 108.800 -0.047 0.000 2.272 767 G HA2 -0.064 3.894 3.960 -0.002 0.000 0.280 767 G HA3 -0.064 3.894 3.960 -0.002 0.000 0.280 767 G C 0.627 175.477 174.900 -0.083 0.000 1.067 767 G CA 1.205 46.267 45.100 -0.063 0.000 0.902 767 G HN 1.398 nan 8.290 nan 0.000 0.500 768 N N -0.606 118.027 118.700 -0.112 0.000 2.336 768 N HA 0.544 5.283 4.740 -0.002 0.000 0.189 768 N C 0.778 176.222 175.510 -0.109 0.000 1.113 768 N CA 0.930 53.929 53.050 -0.086 0.000 0.858 768 N CB 0.165 38.620 38.487 -0.053 0.000 0.970 768 N HN 0.659 nan 8.380 nan 0.000 0.471 769 I N 0.567 121.008 120.570 -0.215 0.000 2.339 769 I HA 0.230 4.399 4.170 -0.002 0.000 0.290 769 I C -0.127 175.893 176.117 -0.163 0.000 0.994 769 I CA -0.761 60.371 61.300 -0.280 0.000 1.191 769 I CB 1.965 39.603 38.000 -0.603 0.000 1.343 769 I HN 0.092 nan 8.210 nan 0.000 0.458 770 K N 7.083 127.432 120.400 -0.085 0.000 2.234 770 K HA 0.359 4.678 4.320 -0.002 0.000 0.277 770 K C -0.689 175.859 176.600 -0.087 0.000 1.038 770 K CA -0.635 55.605 56.287 -0.077 0.000 0.888 770 K CB 0.771 33.242 32.500 -0.048 0.000 1.091 770 K HN 0.449 nan 8.250 nan 0.000 0.467 771 K N 5.125 125.432 120.400 -0.155 0.000 2.267 771 K HA 0.231 4.549 4.320 -0.002 0.000 0.282 771 K C -0.449 176.057 176.600 -0.156 0.000 1.078 771 K CA -0.377 55.752 56.287 -0.264 0.000 0.903 771 K CB 0.835 32.932 32.500 -0.672 0.000 1.111 771 K HN 0.456 nan 8.250 nan 0.000 0.475 772 L N 5.488 126.700 121.223 -0.017 0.000 2.361 772 L HA 0.215 4.554 4.340 -0.002 0.000 0.278 772 L C -0.226 176.652 176.870 0.012 0.000 1.113 772 L CA -0.263 54.563 54.840 -0.023 0.000 0.849 772 L CB -0.049 41.994 42.059 -0.027 0.000 1.155 772 L HN 0.399 nan 8.230 nan 0.000 0.452 773 L N 3.163 124.360 121.223 -0.042 0.000 2.329 773 L HA 0.324 4.663 4.340 -0.002 0.000 0.279 773 L C 0.427 177.221 176.870 -0.127 0.000 1.014 773 L CA -0.486 54.370 54.840 0.028 0.000 0.814 773 L CB 1.646 43.752 42.059 0.077 0.000 1.257 773 L HN 0.465 nan 8.230 nan 0.000 0.424 774 F N 0.282 120.173 119.950 -0.097 0.000 2.325 774 F HA 0.001 4.527 4.527 -0.003 0.000 0.299 774 F C 1.006 176.490 175.800 -0.527 0.000 1.090 774 F CA 0.620 58.429 58.000 -0.318 0.000 1.392 774 F CB 0.094 38.810 39.000 -0.473 0.000 1.053 774 F HN 0.413 nan 8.300 nan 0.000 0.521 775 H N 0.464 119.655 119.070 0.202 0.000 2.744 775 H HA 0.295 4.850 4.556 -0.003 0.000 0.339 775 H C -0.317 175.075 175.328 0.106 0.000 1.004 775 H CA -0.800 55.331 56.048 0.139 0.000 1.257 775 H CB 1.119 30.927 29.762 0.077 0.000 1.552 775 H HN -0.027 nan 8.280 nan 0.000 0.522 776 Q N 0.000 119.911 119.800 0.185 0.000 2.315 776 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 776 Q CA 0.000 55.872 55.803 0.115 0.000 1.022 776 Q CB 0.000 28.788 28.738 0.083 0.000 1.108 776 Q HN 0.000 nan 8.270 nan 0.000 0.481