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 1nhz_1_A DATA FIRST_RESID 530 DATA SEQUENCE PTLVSLLEVI EPEVLYAGYD SSVPDSTWRI MTTLNMLGGR QVIAAVKWAK DATA SEQUENCE AIPGFRNLHL DDQMTLLQYS WMSLMAFALG WRSYRQSSAN LLCFAPDLII DATA SEQUENCE NEQRMTLPDM YDQCKHMLYV SSELHRLQVS YEEYLCMKTL LLLSSVPKDG DATA SEQUENCE LKSQELFDEI RMTYIKELGK AIVKREGNSS QNWQRFYQLT KLLDSMHEVV DATA SEQUENCE ENLLNYCFQT FLDKTMSIEF PEMLAEIITN XXXXXXXXNI KKLLFHQ 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 530 P HA 0.000 nan 4.420 nan 0.000 0.216 530 P C 0.000 177.299 177.300 -0.001 0.000 1.155 530 P CA 0.000 63.103 63.100 0.004 0.000 0.800 530 P CB 0.000 31.705 31.700 0.008 0.000 0.726 531 T N -0.798 113.756 114.554 0.000 0.000 2.802 531 T HA 0.152 4.643 4.350 0.236 0.000 0.305 531 T C 0.948 175.646 174.700 -0.003 0.000 1.053 531 T CA -0.452 61.645 62.100 -0.006 0.000 1.058 531 T CB 0.803 69.670 68.868 -0.003 0.000 0.988 531 T HN 0.242 nan 8.240 nan 0.000 0.539 532 L N 2.233 123.447 121.223 -0.015 0.000 2.156 532 L HA 0.056 4.538 4.340 0.236 0.000 0.208 532 L C 2.565 179.452 176.870 0.027 0.000 1.095 532 L CA 1.463 56.300 54.840 -0.005 0.000 0.770 532 L CB -0.808 41.218 42.059 -0.055 0.000 0.914 532 L HN 0.791 nan 8.230 nan 0.000 0.439 533 V N -3.233 116.690 119.914 0.015 0.000 2.719 533 V HA -0.090 4.171 4.120 0.236 0.000 0.252 533 V C 2.539 178.636 176.094 0.005 0.000 1.065 533 V CA 1.225 63.530 62.300 0.009 0.000 1.086 533 V CB -1.551 30.265 31.823 -0.012 0.000 0.700 533 V HN 0.567 nan 8.190 nan 0.000 0.467 534 S N 1.202 116.912 115.700 0.017 0.000 2.383 534 S HA -0.081 4.531 4.470 0.236 0.000 0.227 534 S C 1.973 176.594 174.600 0.035 0.000 1.026 534 S CA 1.615 59.833 58.200 0.030 0.000 0.981 534 S CB -0.769 62.450 63.200 0.031 0.000 0.818 534 S HN 0.576 nan 8.310 nan 0.000 0.472 535 L N 0.651 121.893 121.223 0.031 0.000 2.093 535 L HA 0.029 4.510 4.340 0.236 0.000 0.208 535 L C 2.633 179.527 176.870 0.041 0.000 1.085 535 L CA 0.939 55.800 54.840 0.034 0.000 0.755 535 L CB -0.700 41.376 42.059 0.027 0.000 0.904 535 L HN 0.322 nan 8.230 nan 0.000 0.435 536 L N -0.053 121.193 121.223 0.038 0.000 2.046 536 L HA -0.236 4.246 4.340 0.236 0.000 0.208 536 L C 2.623 179.523 176.870 0.050 0.000 1.077 536 L CA 1.455 56.321 54.840 0.043 0.000 0.747 536 L CB -0.502 41.565 42.059 0.013 0.000 0.896 536 L HN 0.359 nan 8.230 nan 0.000 0.432 537 E N 0.483 120.695 120.200 0.020 0.000 2.077 537 E HA -0.222 4.270 4.350 0.236 0.000 0.193 537 E C 2.194 178.866 176.600 0.120 0.000 0.989 537 E CA 1.927 58.365 56.400 0.064 0.000 0.800 537 E CB 0.017 29.779 29.700 0.103 0.000 0.746 537 E HN 0.383 nan 8.360 nan 0.000 0.452 538 V N 0.444 120.416 119.914 0.096 0.000 2.427 538 V HA -0.163 4.099 4.120 0.236 0.000 0.248 538 V C 2.241 178.402 176.094 0.111 0.000 1.051 538 V CA 1.699 64.056 62.300 0.096 0.000 1.048 538 V CB -0.849 31.016 31.823 0.070 0.000 0.666 538 V HN 0.485 nan 8.190 nan 0.000 0.456 539 I N -1.064 119.580 120.570 0.124 0.000 3.684 539 I HA 0.322 4.633 4.170 0.236 0.000 0.304 539 I C 0.994 177.279 176.117 0.280 0.000 1.278 539 I CA 0.069 61.468 61.300 0.165 0.000 1.272 539 I CB -0.452 37.612 38.000 0.107 0.000 1.029 539 I HN 0.248 nan 8.210 nan 0.000 0.458 540 E N 3.758 124.100 120.200 0.236 0.000 2.480 540 E HA 0.173 4.665 4.350 0.236 0.000 0.258 540 E C -2.140 174.543 176.600 0.138 0.000 0.984 540 E CA -1.918 54.592 56.400 0.183 0.000 0.930 540 E CB 0.149 29.948 29.700 0.165 0.000 0.936 540 E HN 0.228 nan 8.360 nan 0.000 0.466 541 P HA -0.000 nan 4.420 nan 0.000 0.266 541 P C -0.676 176.671 177.300 0.079 0.000 1.195 541 P CA 0.159 63.304 63.100 0.075 0.000 0.768 541 P CB 0.468 32.178 31.700 0.017 0.000 0.838 542 E N 0.348 120.598 120.200 0.084 0.000 2.418 542 E HA 0.079 4.571 4.350 0.236 0.000 0.261 542 E C -0.098 176.542 176.600 0.068 0.000 1.070 542 E CA -0.441 56.007 56.400 0.080 0.000 0.931 542 E CB 0.579 30.330 29.700 0.085 0.000 0.954 542 E HN 0.168 nan 8.360 nan 0.000 0.439 543 V N 4.433 124.381 119.914 0.056 0.000 2.508 543 V HA 0.126 4.387 4.120 0.236 0.000 0.281 543 V C -0.310 175.804 176.094 0.033 0.000 1.041 543 V CA -0.054 62.259 62.300 0.022 0.000 1.016 543 V CB 0.018 31.826 31.823 -0.026 0.000 0.984 543 V HN 0.406 nan 8.190 nan 0.000 0.478 544 L N 7.308 128.554 121.223 0.037 0.000 2.357 544 L HA 0.470 4.951 4.340 0.236 0.000 0.273 544 L C -0.507 176.389 176.870 0.042 0.000 1.080 544 L CA -0.546 54.354 54.840 0.099 0.000 0.803 544 L CB 0.955 43.065 42.059 0.084 0.000 1.174 544 L HN 0.542 nan 8.230 nan 0.000 0.443 545 Y N 0.034 120.353 120.300 0.031 0.000 2.300 545 Y HA 0.185 4.876 4.550 0.235 0.000 0.328 545 Y C 1.033 176.954 175.900 0.035 0.000 1.270 545 Y CA -0.041 58.080 58.100 0.035 0.000 1.352 545 Y CB 1.263 39.742 38.460 0.032 0.000 1.286 545 Y HN 0.693 nan 8.280 nan 0.000 0.536 546 A N 1.348 124.271 122.820 0.171 0.000 2.044 546 A HA 0.303 4.764 4.320 0.236 0.000 0.213 546 A C 1.694 179.359 177.584 0.135 0.000 1.169 546 A CA 0.689 52.795 52.037 0.114 0.000 0.724 546 A CB -0.834 18.213 19.000 0.079 0.000 0.840 546 A HN 1.389 nan 8.150 nan 0.000 0.463 547 G N -1.914 106.994 108.800 0.181 0.000 2.160 547 G HA2 -0.310 3.791 3.960 0.236 0.000 0.244 547 G HA3 -0.310 3.791 3.960 0.236 0.000 0.244 547 G C -0.032 174.946 174.900 0.131 0.000 1.022 547 G CA 0.305 45.483 45.100 0.131 0.000 0.741 547 G HN 0.741 nan 8.290 nan 0.000 0.508 548 Y N 1.031 121.357 120.300 0.044 0.000 2.377 548 Y HA 0.481 5.171 4.550 0.233 0.000 0.330 548 Y C 0.327 176.252 175.900 0.042 0.000 1.108 548 Y CA -0.114 58.004 58.100 0.030 0.000 1.308 548 Y CB 1.048 39.524 38.460 0.026 0.000 1.216 548 Y HN 0.188 nan 8.280 nan 0.000 0.518 549 D N 2.648 122.843 120.400 -0.342 0.000 2.217 549 D HA 0.111 4.892 4.640 0.236 0.000 0.243 549 D C 0.447 176.595 176.300 -0.254 0.000 1.054 549 D CA -0.196 53.694 54.000 -0.185 0.000 0.838 549 D CB 1.690 42.416 40.800 -0.124 0.000 1.162 549 D HN 0.507 nan 8.370 nan 0.000 0.472 550 S N 1.791 117.499 115.700 0.013 0.000 2.603 550 S HA -0.086 4.526 4.470 0.236 0.000 0.220 550 S C 1.547 176.167 174.600 0.033 0.000 0.967 550 S CA 0.814 59.072 58.200 0.097 0.000 0.920 550 S CB -0.340 62.949 63.200 0.148 0.000 0.773 550 S HN 0.372 nan 8.310 nan 0.000 0.529 551 S N 0.430 116.122 115.700 -0.013 0.000 2.489 551 S HA 0.153 4.765 4.470 0.236 0.000 0.228 551 S C 0.548 175.141 174.600 -0.011 0.000 0.995 551 S CA -0.004 58.191 58.200 -0.007 0.000 0.934 551 S CB -0.499 62.691 63.200 -0.016 0.000 0.771 551 S HN 0.331 nan 8.310 nan 0.000 0.522 552 V N 2.855 122.751 119.914 -0.030 0.000 2.617 552 V HA 0.449 4.710 4.120 0.236 0.000 0.298 552 V C -2.391 173.717 176.094 0.024 0.000 1.048 552 V CA -2.364 59.928 62.300 -0.014 0.000 0.964 552 V CB 0.796 32.596 31.823 -0.038 0.000 1.004 552 V HN 0.152 nan 8.190 nan 0.000 0.466 553 P HA 0.080 nan 4.420 nan 0.000 0.266 553 P C -0.544 176.820 177.300 0.107 0.000 1.195 553 P CA -0.098 63.042 63.100 0.067 0.000 0.768 553 P CB 0.240 31.970 31.700 0.050 0.000 0.838 554 D N 0.660 121.147 120.400 0.145 0.000 2.472 554 D HA 0.161 4.942 4.640 0.236 0.000 0.237 554 D C 0.464 176.865 176.300 0.167 0.000 1.141 554 D CA 0.817 54.940 54.000 0.205 0.000 0.875 554 D CB 0.275 41.176 40.800 0.168 0.000 1.192 554 D HN 0.365 nan 8.370 nan 0.000 0.450 555 S N -0.377 115.448 115.700 0.210 0.000 2.564 555 S HA 0.330 4.941 4.470 0.236 0.000 0.274 555 S C 0.858 175.573 174.600 0.192 0.000 1.124 555 S CA -0.724 57.589 58.200 0.189 0.000 0.869 555 S CB 1.839 65.166 63.200 0.212 0.000 1.105 555 S HN 0.246 nan 8.310 nan 0.000 0.472 556 T N 0.993 115.642 114.554 0.159 0.000 2.720 556 T HA -0.104 4.387 4.350 0.236 0.000 0.268 556 T C 1.204 175.991 174.700 0.145 0.000 1.037 556 T CA 2.102 64.276 62.100 0.124 0.000 1.144 556 T CB -0.555 68.377 68.868 0.106 0.000 0.864 556 T HN 0.743 nan 8.240 nan 0.000 0.444 557 W N 2.083 123.409 121.300 0.043 0.000 2.335 557 W HA -0.141 4.658 4.660 0.232 0.000 0.311 557 W C 2.398 178.947 176.519 0.049 0.000 1.213 557 W CA 1.115 58.482 57.345 0.036 0.000 1.274 557 W CB -0.168 29.310 29.460 0.031 0.000 1.148 557 W HN 0.076 nan 8.180 nan 0.000 0.498 558 R N -0.196 120.484 120.500 0.299 0.000 2.073 558 R HA -0.159 4.323 4.340 0.236 0.000 0.234 558 R C 2.199 178.532 176.300 0.055 0.000 1.134 558 R CA 2.180 58.364 56.100 0.139 0.000 0.952 558 R CB -0.850 29.644 30.300 0.324 0.000 0.850 558 R HN 0.287 nan 8.270 nan 0.000 0.433 559 I N 0.266 120.910 120.570 0.123 0.000 2.179 559 I HA -0.288 4.024 4.170 0.236 0.000 0.242 559 I C 2.202 178.222 176.117 -0.160 0.000 1.088 559 I CA 1.083 62.375 61.300 -0.013 0.000 1.357 559 I CB -0.127 37.826 38.000 -0.078 0.000 1.051 559 I HN 0.158 nan 8.210 nan 0.000 0.409 560 M N -0.356 119.127 119.600 -0.194 0.000 2.229 560 M HA -0.112 4.510 4.480 0.236 0.000 0.264 560 M C 2.390 178.496 176.300 -0.322 0.000 1.063 560 M CA 1.674 56.830 55.300 -0.241 0.000 1.114 560 M CB -1.596 30.892 32.600 -0.187 0.000 1.387 560 M HN 0.191 nan 8.290 nan 0.000 0.420 561 T N 0.618 114.882 114.554 -0.483 0.000 2.737 561 T HA -0.105 4.387 4.350 0.236 0.000 0.265 561 T C 1.849 176.351 174.700 -0.330 0.000 1.038 561 T CA 2.006 63.775 62.100 -0.552 0.000 1.144 561 T CB -0.275 67.957 68.868 -1.061 0.000 0.866 561 T HN 0.382 nan 8.240 nan 0.000 0.434 562 T N 2.374 116.783 114.554 -0.242 0.000 2.746 562 T HA 0.035 4.527 4.350 0.236 0.000 0.267 562 T C 1.936 176.546 174.700 -0.150 0.000 1.039 562 T CA 0.857 62.889 62.100 -0.112 0.000 1.142 562 T CB -0.421 68.481 68.868 0.058 0.000 0.866 562 T HN 0.227 nan 8.240 nan 0.000 0.444 563 L N 1.258 122.347 121.223 -0.223 0.000 2.201 563 L HA -0.065 4.416 4.340 0.236 0.000 0.212 563 L C 2.717 179.461 176.870 -0.210 0.000 1.105 563 L CA 0.750 55.421 54.840 -0.282 0.000 0.775 563 L CB -0.490 41.315 42.059 -0.424 0.000 0.913 563 L HN 0.354 nan 8.230 nan 0.000 0.440 564 N N 0.156 118.734 118.700 -0.204 0.000 2.084 564 N HA -0.195 4.687 4.740 0.236 0.000 0.190 564 N C 1.881 177.303 175.510 -0.145 0.000 1.030 564 N CA 1.387 54.326 53.050 -0.185 0.000 0.849 564 N CB 0.114 38.466 38.487 -0.224 0.000 1.012 564 N HN 0.166 nan 8.380 nan 0.000 0.423 565 M N 0.832 120.353 119.600 -0.131 0.000 2.099 565 M HA -0.095 4.526 4.480 0.236 0.000 0.262 565 M C 2.258 178.517 176.300 -0.067 0.000 1.067 565 M CA 0.747 55.994 55.300 -0.090 0.000 1.124 565 M CB -1.506 31.050 32.600 -0.073 0.000 1.353 565 M HN 0.178 nan 8.290 nan 0.000 0.410 566 L N 0.542 121.724 121.223 -0.070 0.000 2.046 566 L HA -0.037 4.444 4.340 0.236 0.000 0.208 566 L C 2.250 179.094 176.870 -0.042 0.000 1.077 566 L CA 2.180 56.993 54.840 -0.045 0.000 0.747 566 L CB -1.323 40.704 42.059 -0.053 0.000 0.896 566 L HN 0.330 nan 8.230 nan 0.000 0.432 567 G N -1.089 107.672 108.800 -0.064 0.000 2.418 567 G HA2 -0.204 3.897 3.960 0.236 0.000 0.217 567 G HA3 -0.204 3.897 3.960 0.236 0.000 0.217 567 G C 1.520 176.377 174.900 -0.071 0.000 1.158 567 G CA 0.575 45.654 45.100 -0.036 0.000 0.771 567 G HN 0.605 nan 8.290 nan 0.000 0.545 568 G N 0.640 109.386 108.800 -0.090 0.000 2.446 568 G HA2 -0.211 3.891 3.960 0.236 0.000 0.217 568 G HA3 -0.211 3.891 3.960 0.236 0.000 0.217 568 G C 1.959 176.814 174.900 -0.075 0.000 1.168 568 G CA 0.905 45.943 45.100 -0.104 0.000 0.771 568 G HN 0.453 nan 8.290 nan 0.000 0.551 569 R N -0.080 120.395 120.500 -0.043 0.000 2.096 569 R HA -0.030 4.452 4.340 0.236 0.000 0.235 569 R C 2.833 179.130 176.300 -0.005 0.000 1.127 569 R CA 1.432 57.522 56.100 -0.016 0.000 0.968 569 R CB -0.247 30.054 30.300 0.002 0.000 0.861 569 R HN 0.447 nan 8.270 nan 0.000 0.440 570 Q N -0.069 119.730 119.800 -0.002 0.000 2.123 570 Q HA -0.092 4.390 4.340 0.236 0.000 0.199 570 Q C 2.215 178.225 176.000 0.017 0.000 0.966 570 Q CA 1.253 57.070 55.803 0.022 0.000 0.845 570 Q CB 0.076 28.844 28.738 0.050 0.000 0.907 570 Q HN 0.181 nan 8.270 nan 0.000 0.439 571 V N 1.409 121.298 119.914 -0.042 0.000 2.287 571 V HA -0.285 3.977 4.120 0.236 0.000 0.248 571 V C 2.207 178.277 176.094 -0.040 0.000 1.053 571 V CA 1.430 63.671 62.300 -0.099 0.000 1.027 571 V CB -0.496 31.126 31.823 -0.336 0.000 0.646 571 V HN 0.353 nan 8.190 nan 0.000 0.447 572 I N 0.678 121.226 120.570 -0.036 0.000 2.208 572 I HA -0.224 4.088 4.170 0.236 0.000 0.245 572 I C 2.618 178.761 176.117 0.042 0.000 1.097 572 I CA 1.988 63.288 61.300 -0.001 0.000 1.363 572 I CB -1.757 36.241 38.000 -0.003 0.000 1.051 572 I HN 0.319 nan 8.210 nan 0.000 0.413 573 A N 0.487 123.337 122.820 0.049 0.000 1.968 573 A HA 0.021 4.483 4.320 0.236 0.000 0.217 573 A C 2.547 180.210 177.584 0.132 0.000 1.169 573 A CA 1.477 53.563 52.037 0.081 0.000 0.638 573 A CB -0.635 18.402 19.000 0.062 0.000 0.812 573 A HN 0.391 nan 8.150 nan 0.000 0.446 574 A N -0.386 122.507 122.820 0.122 0.000 1.933 574 A HA 0.003 4.464 4.320 0.236 0.000 0.218 574 A C 2.197 179.959 177.584 0.298 0.000 1.175 574 A CA 1.779 53.942 52.037 0.210 0.000 0.628 574 A CB -0.820 18.285 19.000 0.176 0.000 0.814 574 A HN 0.357 nan 8.150 nan 0.000 0.444 575 V N 0.519 120.540 119.914 0.179 0.000 2.307 575 V HA -0.239 4.022 4.120 0.236 0.000 0.245 575 V C 2.581 178.759 176.094 0.139 0.000 1.045 575 V CA 2.415 64.803 62.300 0.148 0.000 1.024 575 V CB -0.660 31.216 31.823 0.087 0.000 0.651 575 V HN 0.709 nan 8.190 nan 0.000 0.449 576 K N -0.004 120.476 120.400 0.135 0.000 2.097 576 K HA -0.256 4.206 4.320 0.236 0.000 0.206 576 K C 1.859 178.548 176.600 0.147 0.000 1.049 576 K CA 2.066 58.424 56.287 0.118 0.000 0.933 576 K CB -0.724 31.837 32.500 0.102 0.000 0.717 576 K HN 0.561 nan 8.250 nan 0.000 0.442 577 W N 0.880 122.178 121.300 -0.003 0.000 2.353 577 W HA -0.109 4.692 4.660 0.235 0.000 0.319 577 W C 2.000 178.478 176.519 -0.068 0.000 1.207 577 W CA 2.675 60.002 57.345 -0.030 0.000 1.291 577 W CB -0.851 28.586 29.460 -0.039 0.000 1.159 577 W HN 0.130 nan 8.180 nan 0.000 0.478 578 A N 0.916 123.573 122.820 -0.271 0.000 1.917 578 A HA -0.275 4.186 4.320 0.236 0.000 0.219 578 A C 1.967 179.359 177.584 -0.320 0.000 1.182 578 A CA 2.259 53.866 52.037 -0.716 0.000 0.633 578 A CB -0.917 17.840 19.000 -0.405 0.000 0.819 578 A HN 0.442 nan 8.150 nan 0.000 0.448 579 K N -0.667 119.718 120.400 -0.025 0.000 2.360 579 K HA -0.019 4.443 4.320 0.236 0.000 0.201 579 K C 1.578 178.181 176.600 0.005 0.000 1.046 579 K CA 0.896 57.229 56.287 0.077 0.000 0.945 579 K CB -0.199 32.340 32.500 0.065 0.000 0.750 579 K HN 0.473 nan 8.250 nan 0.000 0.464 580 A N 0.799 123.560 122.820 -0.099 0.000 2.387 580 A HA 0.143 4.605 4.320 0.236 0.000 0.234 580 A C 0.427 177.908 177.584 -0.171 0.000 1.253 580 A CA -0.285 51.693 52.037 -0.098 0.000 0.894 580 A CB 0.233 19.192 19.000 -0.068 0.000 0.963 580 A HN 0.016 nan 8.150 nan 0.000 0.508 581 I N 2.019 122.415 120.570 -0.290 0.000 2.517 581 I HA 0.156 4.468 4.170 0.236 0.000 0.285 581 I C -2.424 173.677 176.117 -0.027 0.000 1.106 581 I CA -2.124 58.994 61.300 -0.304 0.000 1.402 581 I CB 0.306 37.932 38.000 -0.624 0.000 1.399 581 I HN 0.014 nan 8.210 nan 0.000 0.535 582 P HA 0.134 nan 4.420 nan 0.000 0.267 582 P C 0.909 178.299 177.300 0.151 0.000 1.200 582 P CA 0.667 63.817 63.100 0.083 0.000 0.772 582 P CB 0.721 32.462 31.700 0.068 0.000 0.855 583 G N 2.152 111.012 108.800 0.099 0.000 5.452 583 G HA2 -0.441 3.660 3.960 0.236 0.000 0.310 583 G HA3 -0.441 3.660 3.960 0.236 0.000 0.310 583 G C 1.049 176.026 174.900 0.129 0.000 1.392 583 G CA 0.513 45.677 45.100 0.106 0.000 0.942 583 G HN 0.484 nan 8.290 nan 0.000 0.776 584 F N 3.464 123.427 119.950 0.022 0.000 2.063 584 F HA -0.317 4.350 4.527 0.234 0.000 0.296 584 F C 2.941 178.727 175.800 -0.022 0.000 1.093 584 F CA 3.556 61.550 58.000 -0.010 0.000 1.229 584 F CB -0.243 38.701 39.000 -0.093 0.000 0.971 584 F HN 0.540 nan 8.300 nan 0.000 0.491 585 R N 0.064 120.646 120.500 0.137 0.000 2.341 585 R HA -0.097 4.385 4.340 0.236 0.000 0.213 585 R C 1.018 177.285 176.300 -0.055 0.000 1.082 585 R CA 1.802 57.919 56.100 0.030 0.000 1.017 585 R CB -1.088 29.248 30.300 0.061 0.000 0.860 585 R HN 0.437 nan 8.270 nan 0.000 0.473 586 N N 0.177 118.845 118.700 -0.054 0.000 2.236 586 N HA 0.173 5.054 4.740 0.236 0.000 0.196 586 N C -0.394 175.076 175.510 -0.066 0.000 1.114 586 N CA -0.367 52.655 53.050 -0.047 0.000 0.859 586 N CB 0.368 38.846 38.487 -0.015 0.000 0.982 586 N HN 0.037 nan 8.380 nan 0.000 0.493 587 L N 1.200 122.341 121.223 -0.137 0.000 2.461 587 L HA 0.015 4.497 4.340 0.236 0.000 0.272 587 L C 1.160 177.970 176.870 -0.100 0.000 1.197 587 L CA -0.145 54.615 54.840 -0.133 0.000 0.836 587 L CB 0.266 42.172 42.059 -0.255 0.000 1.105 587 L HN 0.375 nan 8.230 nan 0.000 0.477 588 H N 2.500 121.495 119.070 -0.125 0.000 3.073 588 H HA -0.084 4.613 4.556 0.235 0.000 0.340 588 H C 0.858 176.105 175.328 -0.134 0.000 1.054 588 H CA -0.207 55.778 56.048 -0.106 0.000 1.372 588 H CB 0.960 30.673 29.762 -0.082 0.000 1.314 588 H HN 0.486 nan 8.280 nan 0.000 0.603 589 L N 3.957 124.890 121.223 -0.484 0.000 2.129 589 L HA -0.225 4.256 4.340 0.236 0.000 0.212 589 L C 1.944 178.713 176.870 -0.169 0.000 1.087 589 L CA 1.503 56.157 54.840 -0.310 0.000 0.757 589 L CB -1.005 40.869 42.059 -0.309 0.000 0.896 589 L HN 0.723 nan 8.230 nan 0.000 0.434 590 D N -0.133 120.243 120.400 -0.041 0.000 2.104 590 D HA -0.183 4.598 4.640 0.236 0.000 0.194 590 D C 1.755 178.041 176.300 -0.023 0.000 0.994 590 D CA 1.243 55.273 54.000 0.050 0.000 0.830 590 D CB -0.040 40.866 40.800 0.176 0.000 0.959 590 D HN 0.321 nan 8.370 nan 0.000 0.452 591 D N 0.705 121.092 120.400 -0.021 0.000 2.097 591 D HA -0.121 4.661 4.640 0.236 0.000 0.195 591 D C 2.214 178.419 176.300 -0.158 0.000 0.989 591 D CA 0.792 54.731 54.000 -0.101 0.000 0.827 591 D CB -0.319 40.423 40.800 -0.096 0.000 0.966 591 D HN 0.344 nan 8.370 nan 0.000 0.456 592 Q N -0.500 119.149 119.800 -0.251 0.000 2.096 592 Q HA -0.118 4.364 4.340 0.236 0.000 0.204 592 Q C 2.088 178.107 176.000 0.033 0.000 0.982 592 Q CA 0.978 56.612 55.803 -0.282 0.000 0.850 592 Q CB -0.075 28.444 28.738 -0.365 0.000 0.901 592 Q HN 0.277 nan 8.270 nan 0.000 0.422 593 M N -0.260 119.324 119.600 -0.026 0.000 2.254 593 M HA -0.068 4.553 4.480 0.236 0.000 0.265 593 M C 2.073 178.335 176.300 -0.063 0.000 1.066 593 M CA 1.248 56.546 55.300 -0.004 0.000 1.123 593 M CB -0.892 31.692 32.600 -0.026 0.000 1.388 593 M HN 0.167 nan 8.290 nan 0.000 0.425 594 T N 1.753 116.217 114.554 -0.151 0.000 2.674 594 T HA -0.070 4.422 4.350 0.236 0.000 0.265 594 T C 2.062 176.496 174.700 -0.443 0.000 1.039 594 T CA 1.119 62.993 62.100 -0.376 0.000 1.150 594 T CB -0.299 68.367 68.868 -0.337 0.000 0.864 594 T HN 0.282 nan 8.240 nan 0.000 0.427 595 L N 0.390 121.534 121.223 -0.132 0.000 2.012 595 L HA -0.117 4.365 4.340 0.236 0.000 0.210 595 L C 2.540 179.499 176.870 0.148 0.000 1.073 595 L CA 1.309 56.196 54.840 0.079 0.000 0.748 595 L CB -0.678 41.587 42.059 0.343 0.000 0.891 595 L HN 0.243 nan 8.230 nan 0.000 0.431 596 L N -0.684 120.658 121.223 0.198 0.000 2.042 596 L HA -0.276 4.206 4.340 0.236 0.000 0.210 596 L C 2.783 179.824 176.870 0.286 0.000 1.076 596 L CA 1.372 56.356 54.840 0.240 0.000 0.749 596 L CB -0.510 41.690 42.059 0.235 0.000 0.893 596 L HN 0.370 nan 8.230 nan 0.000 0.432 597 Q N -0.393 119.503 119.800 0.160 0.000 2.077 597 Q HA -0.250 4.231 4.340 0.236 0.000 0.206 597 Q C 2.103 178.283 176.000 0.299 0.000 0.989 597 Q CA 2.002 57.946 55.803 0.236 0.000 0.853 597 Q CB -0.223 28.516 28.738 0.002 0.000 0.907 597 Q HN 0.610 nan 8.270 nan 0.000 0.418 598 Y N -0.883 119.471 120.300 0.091 0.000 2.561 598 Y HA -0.033 4.656 4.550 0.231 0.000 0.291 598 Y C 2.192 178.069 175.900 -0.038 0.000 1.141 598 Y CA 0.278 58.383 58.100 0.008 0.000 1.303 598 Y CB 0.488 38.963 38.460 0.025 0.000 1.015 598 Y HN 0.298 nan 8.280 nan 0.000 0.547 599 S N -1.363 114.428 115.700 0.151 0.000 2.687 599 S HA -0.061 4.550 4.470 0.236 0.000 0.247 599 S C 1.367 176.005 174.600 0.064 0.000 1.050 599 S CA -0.671 57.576 58.200 0.079 0.000 1.063 599 S CB -0.992 62.287 63.200 0.131 0.000 1.039 599 S HN 0.641 nan 8.310 nan 0.000 0.580 600 W N 1.331 122.696 121.300 0.108 0.000 2.342 600 W HA -0.115 4.671 4.660 0.212 0.000 0.297 600 W C 1.550 178.118 176.519 0.082 0.000 1.213 600 W CA 1.100 58.499 57.345 0.090 0.000 1.251 600 W CB -0.785 28.729 29.460 0.090 0.000 1.136 600 W HN 0.424 nan 8.180 nan 0.000 0.526 601 M N 2.063 121.344 119.600 -0.530 0.000 2.156 601 M HA -0.110 4.512 4.480 0.236 0.000 0.264 601 M C 2.665 178.918 176.300 -0.078 0.000 1.067 601 M CA 2.467 57.523 55.300 -0.406 0.000 1.131 601 M CB -0.941 31.206 32.600 -0.755 0.000 1.368 601 M HN -0.021 nan 8.290 nan 0.000 0.416 602 S N -0.054 115.587 115.700 -0.098 0.000 2.370 602 S HA -0.132 4.480 4.470 0.236 0.000 0.226 602 S C 1.843 176.472 174.600 0.049 0.000 1.033 602 S CA 1.658 59.839 58.200 -0.031 0.000 1.011 602 S CB -0.495 62.652 63.200 -0.089 0.000 0.852 602 S HN 0.583 nan 8.310 nan 0.000 0.457 603 L N 0.290 121.546 121.223 0.056 0.000 2.056 603 L HA -0.074 4.408 4.340 0.236 0.000 0.207 603 L C 2.678 179.613 176.870 0.108 0.000 1.078 603 L CA 1.314 56.184 54.840 0.050 0.000 0.749 603 L CB -0.438 41.622 42.059 0.002 0.000 0.901 603 L HN 0.365 nan 8.230 nan 0.000 0.433 604 M N -0.701 118.994 119.600 0.158 0.000 2.175 604 M HA -0.133 4.489 4.480 0.236 0.000 0.264 604 M C 2.459 178.875 176.300 0.194 0.000 1.063 604 M CA 1.710 57.119 55.300 0.182 0.000 1.119 604 M CB -0.385 32.371 32.600 0.260 0.000 1.377 604 M HN 0.298 nan 8.290 nan 0.000 0.415 605 A N -0.378 122.559 122.820 0.195 0.000 1.969 605 A HA -0.148 4.313 4.320 0.236 0.000 0.218 605 A C 1.941 179.666 177.584 0.234 0.000 1.169 605 A CA 1.157 53.312 52.037 0.197 0.000 0.635 605 A CB -0.794 18.309 19.000 0.173 0.000 0.810 605 A HN 0.462 nan 8.150 nan 0.000 0.445 606 F N 0.755 120.762 119.950 0.095 0.000 2.146 606 F HA 0.017 4.684 4.527 0.234 0.000 0.298 606 F C 2.544 178.490 175.800 0.242 0.000 1.096 606 F CA 0.900 58.982 58.000 0.137 0.000 1.275 606 F CB -0.433 38.614 39.000 0.079 0.000 1.008 606 F HN 0.238 nan 8.300 nan 0.000 0.480 607 A N -0.125 122.853 122.820 0.264 0.000 1.930 607 A HA -0.115 4.346 4.320 0.236 0.000 0.217 607 A C 2.076 179.746 177.584 0.144 0.000 1.175 607 A CA 1.421 53.599 52.037 0.236 0.000 0.627 607 A CB -1.178 17.920 19.000 0.164 0.000 0.815 607 A HN 0.443 nan 8.150 nan 0.000 0.443 608 L N 0.397 121.687 121.223 0.112 0.000 2.012 608 L HA -0.085 4.396 4.340 0.236 0.000 0.210 608 L C 2.343 179.197 176.870 -0.026 0.000 1.073 608 L CA 2.475 57.339 54.840 0.040 0.000 0.748 608 L CB -1.134 40.963 42.059 0.063 0.000 0.891 608 L HN 0.291 nan 8.230 nan 0.000 0.431 609 G N -1.008 107.785 108.800 -0.011 0.000 2.440 609 G HA2 -0.337 3.764 3.960 0.236 0.000 0.218 609 G HA3 -0.337 3.764 3.960 0.236 0.000 0.218 609 G C 1.495 176.351 174.900 -0.073 0.000 1.154 609 G CA 0.751 45.811 45.100 -0.066 0.000 0.767 609 G HN 0.657 nan 8.290 nan 0.000 0.552 610 W N 1.543 122.668 121.300 -0.291 0.000 2.379 610 W HA -0.033 4.767 4.660 0.234 0.000 0.307 610 W C 2.596 178.960 176.519 -0.258 0.000 1.200 610 W CA 1.177 58.304 57.345 -0.363 0.000 1.297 610 W CB -0.137 28.832 29.460 -0.819 0.000 1.140 610 W HN 0.168 nan 8.180 nan 0.000 0.507 611 R N 0.227 120.630 120.500 -0.161 0.000 2.091 611 R HA -0.147 4.334 4.340 0.236 0.000 0.238 611 R C 2.460 178.591 176.300 -0.282 0.000 1.136 611 R CA 2.116 58.078 56.100 -0.230 0.000 0.959 611 R CB -0.695 29.546 30.300 -0.099 0.000 0.856 611 R HN 0.064 nan 8.270 nan 0.000 0.437 612 S N 0.164 115.734 115.700 -0.217 0.000 2.368 612 S HA -0.157 4.454 4.470 0.236 0.000 0.224 612 S C 1.592 176.087 174.600 -0.175 0.000 1.029 612 S CA 1.007 59.088 58.200 -0.199 0.000 0.988 612 S CB -0.416 62.674 63.200 -0.183 0.000 0.838 612 S HN 0.378 nan 8.310 nan 0.000 0.462 613 Y N 2.645 122.740 120.300 -0.343 0.000 2.128 613 Y HA -0.120 4.570 4.550 0.235 0.000 0.284 613 Y C 2.346 177.993 175.900 -0.421 0.000 1.154 613 Y CA 1.623 59.510 58.100 -0.355 0.000 1.149 613 Y CB -0.516 37.689 38.460 -0.425 0.000 0.976 613 Y HN -0.008 nan 8.280 nan 0.000 0.505 614 R N -0.013 120.010 120.500 -0.796 0.000 2.075 614 R HA -0.026 4.455 4.340 0.236 0.000 0.226 614 R C 2.280 178.271 176.300 -0.515 0.000 1.114 614 R CA 1.445 56.994 56.100 -0.917 0.000 0.972 614 R CB -0.337 29.320 30.300 -1.071 0.000 0.869 614 R HN 0.332 nan 8.270 nan 0.000 0.437 615 Q N -0.628 118.942 119.800 -0.383 0.000 2.187 615 Q HA 0.037 4.518 4.340 0.236 0.000 0.199 615 Q C 0.917 176.794 176.000 -0.205 0.000 0.957 615 Q CA 1.580 57.228 55.803 -0.259 0.000 0.857 615 Q CB 0.443 29.051 28.738 -0.217 0.000 0.929 615 Q HN 0.377 nan 8.270 nan 0.000 0.453 616 S N -2.112 113.469 115.700 -0.198 0.000 3.009 616 S HA 0.208 4.820 4.470 0.236 0.000 0.254 616 S C 0.168 174.693 174.600 -0.126 0.000 1.004 616 S CA -0.038 58.073 58.200 -0.147 0.000 1.119 616 S CB 0.554 63.670 63.200 -0.139 0.000 1.075 616 S HN 0.043 nan 8.310 nan 0.000 0.618 617 S N 1.484 117.113 115.700 -0.118 0.000 3.521 617 S HA -0.192 4.419 4.470 0.236 0.000 0.362 617 S C 1.123 175.679 174.600 -0.074 0.000 1.044 617 S CA 1.035 59.226 58.200 -0.016 0.000 1.091 617 S CB -2.060 61.136 63.200 -0.006 0.000 0.908 617 S HN 2.353 nan 8.310 nan 0.000 0.473 618 A N -0.986 121.790 122.820 -0.072 0.000 2.979 618 A HA -0.299 4.162 4.320 0.236 0.000 0.260 618 A C 1.428 178.908 177.584 -0.174 0.000 1.282 618 A CA 1.395 53.352 52.037 -0.134 0.000 0.971 618 A CB -1.951 16.940 19.000 -0.181 0.000 1.124 618 A HN 0.671 nan 8.150 nan 0.000 0.826 619 N N -0.838 117.770 118.700 -0.154 0.000 2.270 619 N HA 0.134 5.015 4.740 0.236 0.000 0.181 619 N C 0.544 175.984 175.510 -0.117 0.000 1.016 619 N CA 1.568 54.539 53.050 -0.132 0.000 0.870 619 N CB -0.029 38.391 38.487 -0.111 0.000 0.979 619 N HN 0.746 nan 8.380 nan 0.000 0.431 620 L N 0.405 121.549 121.223 -0.131 0.000 2.424 620 L HA 0.413 4.894 4.340 0.236 0.000 0.258 620 L C -0.636 176.122 176.870 -0.187 0.000 0.995 620 L CA -0.578 54.179 54.840 -0.138 0.000 0.821 620 L CB 2.819 44.804 42.059 -0.123 0.000 1.383 620 L HN -0.159 nan 8.230 nan 0.000 0.410 621 L N 1.754 122.836 121.223 -0.234 0.000 2.283 621 L HA 0.248 4.729 4.340 0.236 0.000 0.287 621 L C -0.723 175.890 176.870 -0.429 0.000 1.073 621 L CA -0.244 54.365 54.840 -0.385 0.000 0.822 621 L CB 0.839 42.585 42.059 -0.522 0.000 1.186 621 L HN 0.723 nan 8.230 nan 0.000 0.436 622 C N 4.832 123.906 119.300 -0.377 0.000 2.203 622 C HA 0.151 4.753 4.460 0.236 0.000 0.413 622 C C 1.491 176.345 174.990 -0.227 0.000 1.054 622 C CA -0.820 58.041 59.018 -0.261 0.000 1.496 622 C CB -1.303 26.319 27.740 -0.198 0.000 1.573 622 C HN 0.727 nan 8.230 nan 0.000 0.498 623 F N 1.831 121.728 119.950 -0.088 0.000 2.126 623 F HA 0.025 4.697 4.527 0.242 0.000 0.299 623 F C 1.612 177.360 175.800 -0.087 0.000 1.096 623 F CA 1.615 59.570 58.000 -0.074 0.000 1.255 623 F CB -0.221 38.730 39.000 -0.082 0.000 0.997 623 F HN 0.581 nan 8.300 nan 0.000 0.479 624 A N -2.078 120.780 122.820 0.063 0.000 2.612 624 A HA 0.530 4.992 4.320 0.236 0.000 0.293 624 A C -2.114 175.378 177.584 -0.153 0.000 1.075 624 A CA -1.015 50.982 52.037 -0.067 0.000 0.680 624 A CB 0.361 19.336 19.000 -0.042 0.000 1.279 624 A HN -0.149 nan 8.150 nan 0.000 0.411 625 P HA -0.129 nan 4.420 nan 0.000 0.218 625 P C 0.387 177.599 177.300 -0.147 0.000 1.146 625 P CA 1.905 64.828 63.100 -0.296 0.000 0.813 625 P CB 0.120 31.479 31.700 -0.569 0.000 0.778 626 D N -1.905 118.436 120.400 -0.099 0.000 2.368 626 D HA 0.104 4.886 4.640 0.236 0.000 0.218 626 D C 0.022 176.352 176.300 0.051 0.000 1.112 626 D CA -0.132 53.905 54.000 0.062 0.000 0.834 626 D CB -0.220 40.709 40.800 0.214 0.000 0.953 626 D HN 0.090 nan 8.370 nan 0.000 0.505 627 L N 0.909 122.124 121.223 -0.013 0.000 2.514 627 L HA 0.448 4.929 4.340 0.236 0.000 0.257 627 L C -1.779 175.081 176.870 -0.017 0.000 1.101 627 L CA -0.559 54.247 54.840 -0.058 0.000 0.911 627 L CB 0.991 43.012 42.059 -0.062 0.000 1.162 627 L HN -0.079 nan 8.230 nan 0.000 0.477 628 I N 4.650 125.185 120.570 -0.058 0.000 2.406 628 I HA 0.417 4.728 4.170 0.236 0.000 0.290 628 I C -0.326 175.748 176.117 -0.072 0.000 0.999 628 I CA -0.681 60.574 61.300 -0.076 0.000 1.124 628 I CB 1.989 39.941 38.000 -0.080 0.000 1.289 628 I HN 0.277 nan 8.210 nan 0.000 0.441 629 I N 6.615 127.133 120.570 -0.087 0.000 2.278 629 I HA 0.136 4.447 4.170 0.236 0.000 0.296 629 I C 0.445 176.526 176.117 -0.061 0.000 1.121 629 I CA -0.053 61.213 61.300 -0.057 0.000 1.267 629 I CB -0.825 37.154 38.000 -0.035 0.000 1.447 629 I HN 0.693 nan 8.210 nan 0.000 0.509 630 N N 4.700 123.376 118.700 -0.041 0.000 2.364 630 N HA 0.157 5.039 4.740 0.236 0.000 0.264 630 N C 0.451 175.951 175.510 -0.016 0.000 1.263 630 N CA -0.629 52.401 53.050 -0.033 0.000 0.959 630 N CB 0.997 39.469 38.487 -0.024 0.000 1.204 630 N HN 0.292 nan 8.380 nan 0.000 0.550 631 E N -0.309 119.883 120.200 -0.013 0.000 2.130 631 E HA -0.315 4.176 4.350 0.236 0.000 0.196 631 E C 2.041 178.645 176.600 0.007 0.000 0.998 631 E CA 2.147 58.545 56.400 -0.002 0.000 0.806 631 E CB -0.242 29.454 29.700 -0.007 0.000 0.738 631 E HN 0.752 nan 8.360 nan 0.000 0.459 632 Q N 0.310 120.114 119.800 0.007 0.000 2.187 632 Q HA 0.014 4.495 4.340 0.236 0.000 0.199 632 Q C 1.958 177.972 176.000 0.023 0.000 0.957 632 Q CA 0.677 56.488 55.803 0.014 0.000 0.857 632 Q CB -0.014 28.734 28.738 0.015 0.000 0.929 632 Q HN 0.078 nan 8.270 nan 0.000 0.453 633 R N -0.116 120.396 120.500 0.019 0.000 2.189 633 R HA 0.047 4.529 4.340 0.236 0.000 0.218 633 R C 1.898 178.218 176.300 0.033 0.000 1.074 633 R CA 1.154 57.268 56.100 0.023 0.000 0.991 633 R CB -0.153 30.149 30.300 0.004 0.000 0.883 633 R HN 0.342 nan 8.270 nan 0.000 0.457 634 M N 0.667 120.288 119.600 0.035 0.000 2.394 634 M HA -0.084 4.537 4.480 0.236 0.000 0.264 634 M C 1.775 178.122 176.300 0.079 0.000 1.073 634 M CA 1.355 56.693 55.300 0.062 0.000 1.111 634 M CB 0.190 32.831 32.600 0.068 0.000 1.401 634 M HN 0.032 nan 8.290 nan 0.000 0.448 635 T N -1.742 112.841 114.554 0.049 0.000 3.148 635 T HA 0.152 4.644 4.350 0.236 0.000 0.253 635 T C 0.395 175.121 174.700 0.043 0.000 1.134 635 T CA -0.234 61.888 62.100 0.037 0.000 1.051 635 T CB -0.489 68.388 68.868 0.015 0.000 0.959 635 T HN 0.082 nan 8.240 nan 0.000 0.525 636 L N 2.367 123.621 121.223 0.052 0.000 2.461 636 L HA 0.366 4.847 4.340 0.236 0.000 0.272 636 L C -2.137 174.771 176.870 0.063 0.000 1.197 636 L CA -2.291 52.583 54.840 0.056 0.000 0.836 636 L CB -0.200 41.894 42.059 0.059 0.000 1.105 636 L HN -0.015 nan 8.230 nan 0.000 0.477 637 P HA -0.014 nan 4.420 nan 0.000 0.259 637 P C -0.184 177.159 177.300 0.071 0.000 1.163 637 P CA 0.578 63.719 63.100 0.069 0.000 0.760 637 P CB 0.248 31.991 31.700 0.071 0.000 0.762 638 D N 0.550 120.999 120.400 0.081 0.000 2.946 638 D HA -0.191 4.591 4.640 0.236 0.000 0.202 638 D C 1.130 177.451 176.300 0.034 0.000 1.068 638 D CA 1.089 55.132 54.000 0.072 0.000 1.011 638 D CB -1.163 39.673 40.800 0.060 0.000 1.105 638 D HN 0.309 nan 8.370 nan 0.000 0.425 639 M N -0.806 118.826 119.600 0.053 0.000 2.098 639 M HA -0.049 4.572 4.480 0.236 0.000 0.262 639 M C 2.154 178.477 176.300 0.038 0.000 1.072 639 M CA 1.417 56.738 55.300 0.034 0.000 1.133 639 M CB -1.121 31.511 32.600 0.052 0.000 1.344 639 M HN 0.275 nan 8.290 nan 0.000 0.414 640 Y N 1.367 121.656 120.300 -0.018 0.000 2.081 640 Y HA -0.332 4.359 4.550 0.236 0.000 0.280 640 Y C 2.117 177.990 175.900 -0.046 0.000 1.163 640 Y CA 2.558 60.640 58.100 -0.029 0.000 1.135 640 Y CB -0.661 37.787 38.460 -0.020 0.000 0.970 640 Y HN 0.376 nan 8.280 nan 0.000 0.498 641 D N -0.831 119.588 120.400 0.032 0.000 2.123 641 D HA -0.224 4.557 4.640 0.236 0.000 0.196 641 D C 2.052 178.294 176.300 -0.096 0.000 0.992 641 D CA 2.017 56.008 54.000 -0.016 0.000 0.833 641 D CB -0.108 40.809 40.800 0.194 0.000 0.954 641 D HN 0.601 nan 8.370 nan 0.000 0.455 642 Q N -0.903 118.795 119.800 -0.170 0.000 2.062 642 Q HA -0.046 4.435 4.340 0.236 0.000 0.196 642 Q C 2.478 178.415 176.000 -0.105 0.000 0.967 642 Q CA 1.206 56.845 55.803 -0.272 0.000 0.832 642 Q CB -0.069 28.366 28.738 -0.505 0.000 0.899 642 Q HN 0.394 nan 8.270 nan 0.000 0.442 643 C N 1.736 120.948 119.300 -0.147 0.000 2.432 643 C HA -0.097 4.505 4.460 0.236 0.000 0.280 643 C C 2.462 177.329 174.990 -0.205 0.000 1.353 643 C CA 0.997 59.943 59.018 -0.120 0.000 1.766 643 C CB -0.841 26.838 27.740 -0.101 0.000 1.924 643 C HN 0.548 nan 8.230 nan 0.000 0.509 644 K N 0.332 120.473 120.400 -0.430 0.000 2.209 644 K HA -0.182 4.279 4.320 0.236 0.000 0.204 644 K C 1.553 177.988 176.600 -0.275 0.000 1.048 644 K CA 1.551 57.553 56.287 -0.476 0.000 0.940 644 K CB -0.556 31.439 32.500 -0.842 0.000 0.729 644 K HN 0.580 nan 8.250 nan 0.000 0.451 645 H N 0.819 119.855 119.070 -0.057 0.000 2.395 645 H HA 0.071 4.769 4.556 0.236 0.000 0.299 645 H C 2.065 177.451 175.328 0.098 0.000 1.070 645 H CA 1.534 57.597 56.048 0.026 0.000 1.356 645 H CB -0.116 29.678 29.762 0.054 0.000 1.401 645 H HN 0.289 nan 8.280 nan 0.000 0.524 646 M N -0.252 119.447 119.600 0.164 0.000 2.349 646 M HA -0.079 4.543 4.480 0.236 0.000 0.266 646 M C 1.777 178.104 176.300 0.045 0.000 1.076 646 M CA 0.551 55.918 55.300 0.111 0.000 1.126 646 M CB 0.133 32.769 32.600 0.060 0.000 1.392 646 M HN 0.068 nan 8.290 nan 0.000 0.440 647 L N -0.781 120.445 121.223 0.004 0.000 2.240 647 L HA -0.112 4.369 4.340 0.236 0.000 0.211 647 L C 2.269 179.139 176.870 -0.000 0.000 1.106 647 L CA 1.656 56.470 54.840 -0.043 0.000 0.793 647 L CB -1.304 40.708 42.059 -0.078 0.000 0.927 647 L HN 0.302 nan 8.230 nan 0.000 0.446 648 Y N -0.103 120.173 120.300 -0.040 0.000 2.151 648 Y HA -0.287 4.404 4.550 0.235 0.000 0.284 648 Y C 2.320 178.226 175.900 0.009 0.000 1.166 648 Y CA 2.063 60.158 58.100 -0.008 0.000 1.163 648 Y CB -0.363 38.112 38.460 0.024 0.000 0.974 648 Y HN -0.024 nan 8.280 nan 0.000 0.511 649 V N -0.718 119.163 119.914 -0.055 0.000 2.295 649 V HA -0.295 3.966 4.120 0.236 0.000 0.246 649 V C 2.633 178.620 176.094 -0.178 0.000 1.049 649 V CA 2.058 64.294 62.300 -0.107 0.000 1.024 649 V CB -1.238 30.643 31.823 0.097 0.000 0.648 649 V HN 0.505 nan 8.190 nan 0.000 0.447 650 S N -0.585 115.032 115.700 -0.139 0.000 2.368 650 S HA -0.223 4.389 4.470 0.236 0.000 0.225 650 S C 2.297 176.778 174.600 -0.199 0.000 1.030 650 S CA 2.042 60.150 58.200 -0.152 0.000 0.999 650 S CB -0.345 62.780 63.200 -0.124 0.000 0.844 650 S HN 0.604 nan 8.310 nan 0.000 0.459 651 S N 0.201 115.781 115.700 -0.200 0.000 2.406 651 S HA -0.006 4.606 4.470 0.236 0.000 0.228 651 S C 1.820 176.305 174.600 -0.191 0.000 1.020 651 S CA 0.754 58.848 58.200 -0.177 0.000 0.965 651 S CB -0.391 62.721 63.200 -0.146 0.000 0.798 651 S HN 0.483 nan 8.310 nan 0.000 0.488 652 E N 1.023 121.037 120.200 -0.309 0.000 2.072 652 E HA -0.044 4.448 4.350 0.236 0.000 0.191 652 E C 2.027 178.486 176.600 -0.234 0.000 0.985 652 E CA 0.669 56.900 56.400 -0.282 0.000 0.801 652 E CB -0.404 29.057 29.700 -0.399 0.000 0.750 652 E HN 0.380 nan 8.360 nan 0.000 0.452 653 L N 0.502 121.555 121.223 -0.283 0.000 2.079 653 L HA -0.180 4.301 4.340 0.236 0.000 0.210 653 L C 2.358 178.761 176.870 -0.778 0.000 1.081 653 L CA 1.686 56.285 54.840 -0.402 0.000 0.752 653 L CB -1.427 40.384 42.059 -0.413 0.000 0.896 653 L HN 0.274 nan 8.230 nan 0.000 0.433 654 H N -0.276 118.292 119.070 -0.837 0.000 2.363 654 H HA -0.128 4.569 4.556 0.236 0.000 0.301 654 H C 2.529 177.661 175.328 -0.327 0.000 1.074 654 H CA 1.787 57.417 56.048 -0.696 0.000 1.354 654 H CB 0.131 29.676 29.762 -0.362 0.000 1.397 654 H HN 0.149 nan 8.280 nan 0.000 0.516 655 R N -0.259 120.155 120.500 -0.143 0.000 2.120 655 R HA -0.083 4.399 4.340 0.236 0.000 0.234 655 R C 1.041 177.263 176.300 -0.130 0.000 1.123 655 R CA 1.282 57.326 56.100 -0.094 0.000 0.975 655 R CB -0.007 30.269 30.300 -0.040 0.000 0.866 655 R HN 0.316 nan 8.270 nan 0.000 0.446 656 L N 1.189 122.324 121.223 -0.148 0.000 2.567 656 L HA 0.119 4.600 4.340 0.236 0.000 0.225 656 L C 0.195 177.013 176.870 -0.086 0.000 1.119 656 L CA 0.957 55.745 54.840 -0.086 0.000 0.871 656 L CB -0.154 41.876 42.059 -0.049 0.000 1.036 656 L HN 0.228 nan 8.230 nan 0.000 0.459 657 Q N 0.174 119.868 119.800 -0.177 0.000 2.453 657 Q HA -0.173 4.309 4.340 0.236 0.000 0.330 657 Q C -0.182 175.861 176.000 0.071 0.000 1.417 657 Q CA 0.310 56.063 55.803 -0.083 0.000 0.902 657 Q CB -2.023 26.685 28.738 -0.049 0.000 1.154 657 Q HN 0.118 nan 8.270 nan 0.000 0.395 658 V N 1.509 121.481 119.914 0.096 0.000 2.637 658 V HA 0.128 4.390 4.120 0.236 0.000 0.296 658 V C 1.237 177.610 176.094 0.465 0.000 1.046 658 V CA 0.676 63.130 62.300 0.258 0.000 1.066 658 V CB 1.516 33.507 31.823 0.280 0.000 0.968 658 V HN 0.593 nan 8.190 nan 0.000 0.483 659 S N 4.372 120.282 115.700 0.351 0.000 2.632 659 S HA 0.244 4.855 4.470 0.236 0.000 0.267 659 S C 0.746 175.604 174.600 0.429 0.000 1.276 659 S CA -0.235 58.191 58.200 0.378 0.000 0.998 659 S CB 0.636 63.971 63.200 0.226 0.000 0.953 659 S HN 0.614 nan 8.310 nan 0.000 0.547 660 Y N 1.179 121.646 120.300 0.278 0.000 2.145 660 Y HA -0.062 4.629 4.550 0.235 0.000 0.286 660 Y C 2.308 178.221 175.900 0.022 0.000 1.145 660 Y CA 2.143 60.292 58.100 0.081 0.000 1.148 660 Y CB -0.746 37.825 38.460 0.184 0.000 0.981 660 Y HN 0.899 nan 8.280 nan 0.000 0.507 661 E N -0.147 120.072 120.200 0.032 0.000 2.085 661 E HA -0.253 4.238 4.350 0.236 0.000 0.194 661 E C 2.093 178.660 176.600 -0.056 0.000 0.994 661 E CA 1.529 57.884 56.400 -0.075 0.000 0.801 661 E CB -0.175 29.531 29.700 0.009 0.000 0.743 661 E HN 0.614 nan 8.360 nan 0.000 0.453 662 E N 0.063 120.281 120.200 0.030 0.000 2.058 662 E HA -0.239 4.252 4.350 0.236 0.000 0.194 662 E C 1.920 178.541 176.600 0.036 0.000 0.997 662 E CA 1.360 57.791 56.400 0.052 0.000 0.801 662 E CB -0.247 29.520 29.700 0.113 0.000 0.746 662 E HN 0.305 nan 8.360 nan 0.000 0.450 663 Y N 1.342 121.560 120.300 -0.137 0.000 2.165 663 Y HA -0.241 4.450 4.550 0.234 0.000 0.286 663 Y C 1.832 177.601 175.900 -0.218 0.000 1.155 663 Y CA 1.503 59.464 58.100 -0.233 0.000 1.164 663 Y CB -0.300 37.642 38.460 -0.863 0.000 0.978 663 Y HN -0.032 nan 8.280 nan 0.000 0.513 664 L N -0.970 119.917 121.223 -0.561 0.000 2.046 664 L HA -0.301 4.181 4.340 0.236 0.000 0.208 664 L C 2.602 179.299 176.870 -0.289 0.000 1.077 664 L CA 1.511 56.026 54.840 -0.541 0.000 0.747 664 L CB -0.963 40.847 42.059 -0.416 0.000 0.896 664 L HN 0.371 nan 8.230 nan 0.000 0.432 665 C N -0.750 118.455 119.300 -0.158 0.000 2.466 665 C HA -0.116 4.485 4.460 0.236 0.000 0.278 665 C C 2.865 177.805 174.990 -0.082 0.000 1.288 665 C CA 0.431 59.423 59.018 -0.044 0.000 1.722 665 C CB -0.604 27.154 27.740 0.030 0.000 2.017 665 C HN 0.482 nan 8.230 nan 0.000 0.488 666 M N 0.749 120.288 119.600 -0.103 0.000 2.108 666 M HA -0.200 4.421 4.480 0.236 0.000 0.261 666 M C 2.337 178.455 176.300 -0.304 0.000 1.066 666 M CA 1.745 56.951 55.300 -0.156 0.000 1.107 666 M CB -0.435 32.155 32.600 -0.016 0.000 1.356 666 M HN 0.374 nan 8.290 nan 0.000 0.406 667 K N -0.379 119.849 120.400 -0.287 0.000 2.057 667 K HA -0.104 4.357 4.320 0.236 0.000 0.206 667 K C 1.707 178.235 176.600 -0.120 0.000 1.050 667 K CA 1.632 57.744 56.287 -0.291 0.000 0.935 667 K CB 0.003 32.263 32.500 -0.399 0.000 0.715 667 K HN 0.221 nan 8.250 nan 0.000 0.439 668 T N 1.779 116.279 114.554 -0.090 0.000 2.720 668 T HA -0.141 4.350 4.350 0.236 0.000 0.268 668 T C 1.692 176.274 174.700 -0.196 0.000 1.037 668 T CA 1.386 63.375 62.100 -0.185 0.000 1.144 668 T CB -0.159 68.357 68.868 -0.586 0.000 0.864 668 T HN 0.165 nan 8.240 nan 0.000 0.444 669 L N 0.364 121.504 121.223 -0.138 0.000 2.131 669 L HA -0.006 4.475 4.340 0.236 0.000 0.210 669 L C 2.393 179.234 176.870 -0.050 0.000 1.092 669 L CA 0.865 55.679 54.840 -0.043 0.000 0.759 669 L CB -0.619 41.460 42.059 0.033 0.000 0.903 669 L HN 0.262 nan 8.230 nan 0.000 0.435 670 L N -0.603 120.535 121.223 -0.141 0.000 2.131 670 L HA -0.240 4.241 4.340 0.236 0.000 0.210 670 L C 2.494 179.352 176.870 -0.020 0.000 1.092 670 L CA 0.940 55.696 54.840 -0.141 0.000 0.759 670 L CB -0.392 41.510 42.059 -0.262 0.000 0.903 670 L HN 0.332 nan 8.230 nan 0.000 0.435 671 L N 0.014 121.246 121.223 0.014 0.000 2.191 671 L HA -0.160 4.322 4.340 0.236 0.000 0.212 671 L C 1.457 178.419 176.870 0.154 0.000 1.103 671 L CA 1.246 56.119 54.840 0.054 0.000 0.769 671 L CB 0.096 42.089 42.059 -0.110 0.000 0.908 671 L HN 0.335 nan 8.230 nan 0.000 0.438 672 L N -1.205 120.113 121.223 0.158 0.000 3.062 672 L HA 0.136 4.618 4.340 0.236 0.000 0.255 672 L C 1.485 178.544 176.870 0.315 0.000 1.274 672 L CA -0.061 54.979 54.840 0.333 0.000 1.047 672 L CB 0.177 42.319 42.059 0.138 0.000 1.402 672 L HN 0.109 nan 8.230 nan 0.000 0.550 673 S N -2.827 113.000 115.700 0.212 0.000 2.540 673 S HA 0.248 4.859 4.470 0.236 0.000 0.218 673 S C 0.562 175.304 174.600 0.237 0.000 0.977 673 S CA -0.410 57.894 58.200 0.174 0.000 0.918 673 S CB 0.392 63.615 63.200 0.039 0.000 0.806 673 S HN 0.199 nan 8.310 nan 0.000 0.496 674 S N 0.319 116.158 115.700 0.232 0.000 2.546 674 S HA 0.750 5.361 4.470 0.236 0.000 0.274 674 S C -1.029 173.686 174.600 0.191 0.000 1.121 674 S CA -0.652 57.651 58.200 0.170 0.000 0.887 674 S CB 2.125 65.400 63.200 0.124 0.000 1.094 674 S HN 0.175 nan 8.310 nan 0.000 0.474 675 V N 2.349 122.313 119.914 0.083 0.000 3.040 675 V HA 0.569 4.831 4.120 0.236 0.000 0.312 675 V C -2.604 173.558 176.094 0.113 0.000 1.115 675 V CA -2.393 59.918 62.300 0.019 0.000 0.998 675 V CB 2.195 33.896 31.823 -0.202 0.000 1.042 675 V HN 0.614 nan 8.190 nan 0.000 0.433 676 P HA 0.186 nan 4.420 nan 0.000 0.268 676 P C 0.192 177.494 177.300 0.003 0.000 1.205 676 P CA -0.158 63.012 63.100 0.116 0.000 0.771 676 P CB 0.651 32.402 31.700 0.086 0.000 0.858 677 K N 2.321 122.709 120.400 -0.020 0.000 2.089 677 K HA -0.209 4.253 4.320 0.236 0.000 0.210 677 K C 1.010 177.592 176.600 -0.030 0.000 1.048 677 K CA 2.162 58.426 56.287 -0.037 0.000 0.926 677 K CB -0.715 31.759 32.500 -0.042 0.000 0.714 677 K HN 0.609 nan 8.250 nan 0.000 0.448 678 D N -1.236 119.150 120.400 -0.022 0.000 2.324 678 D HA 0.153 4.934 4.640 0.236 0.000 0.235 678 D C 0.458 176.739 176.300 -0.032 0.000 1.095 678 D CA 0.481 54.466 54.000 -0.024 0.000 0.871 678 D CB -0.265 40.523 40.800 -0.020 0.000 0.906 678 D HN 0.224 nan 8.370 nan 0.000 0.522 679 G N -0.496 108.278 108.800 -0.042 0.000 2.755 679 G HA2 -0.177 3.924 3.960 0.236 0.000 0.686 679 G HA3 -0.177 3.924 3.960 0.236 0.000 0.686 679 G C -0.412 174.441 174.900 -0.079 0.000 1.427 679 G CA -0.433 44.629 45.100 -0.064 0.000 0.873 679 G HN 0.315 nan 8.290 nan 0.000 0.580 680 L N 0.530 121.681 121.223 -0.120 0.000 2.475 680 L HA 0.340 4.821 4.340 0.236 0.000 0.253 680 L C 2.036 178.859 176.870 -0.079 0.000 1.198 680 L CA -0.403 54.363 54.840 -0.122 0.000 0.814 680 L CB 0.428 42.376 42.059 -0.185 0.000 1.134 680 L HN 0.752 nan 8.230 nan 0.000 0.478 681 K N 0.096 120.451 120.400 -0.075 0.000 2.097 681 K HA -0.065 4.397 4.320 0.236 0.000 0.206 681 K C 0.538 177.105 176.600 -0.055 0.000 1.049 681 K CA 1.145 57.385 56.287 -0.078 0.000 0.933 681 K CB 0.047 32.477 32.500 -0.117 0.000 0.717 681 K HN 0.599 nan 8.250 nan 0.000 0.442 682 S N 0.288 115.970 115.700 -0.030 0.000 2.078 682 S HA 0.170 4.781 4.470 0.236 0.000 0.168 682 S C 0.417 175.048 174.600 0.050 0.000 1.542 682 S CA -0.765 57.437 58.200 0.004 0.000 1.223 682 S CB 1.237 64.442 63.200 0.009 0.000 1.152 682 S HN 0.021 nan 8.310 nan 0.000 0.452 683 Q N 2.132 121.953 119.800 0.035 0.000 2.170 683 Q HA -0.142 4.339 4.340 0.236 0.000 0.203 683 Q C 1.275 177.364 176.000 0.148 0.000 0.976 683 Q CA 1.930 57.780 55.803 0.078 0.000 0.858 683 Q CB -0.161 28.592 28.738 0.025 0.000 0.907 683 Q HN 0.695 nan 8.270 nan 0.000 0.433 684 E N -0.071 120.181 120.200 0.087 0.000 2.072 684 E HA -0.098 4.393 4.350 0.236 0.000 0.190 684 E C 1.827 178.472 176.600 0.076 0.000 0.982 684 E CA 0.895 57.337 56.400 0.071 0.000 0.803 684 E CB -0.419 29.303 29.700 0.037 0.000 0.755 684 E HN 0.289 nan 8.360 nan 0.000 0.453 685 L N 0.071 121.340 121.223 0.076 0.000 2.046 685 L HA -0.153 4.329 4.340 0.236 0.000 0.208 685 L C 2.210 179.136 176.870 0.093 0.000 1.077 685 L CA 1.418 56.297 54.840 0.065 0.000 0.747 685 L CB -0.251 41.841 42.059 0.054 0.000 0.896 685 L HN 0.188 nan 8.230 nan 0.000 0.432 686 F N 1.446 121.404 119.950 0.013 0.000 2.091 686 F HA -0.316 4.352 4.527 0.236 0.000 0.299 686 F C 2.165 177.994 175.800 0.049 0.000 1.103 686 F CA 2.129 60.150 58.000 0.035 0.000 1.228 686 F CB -0.354 38.662 39.000 0.026 0.000 0.984 686 F HN 0.211 nan 8.300 nan 0.000 0.477 687 D N 0.551 120.990 120.400 0.066 0.000 2.106 687 D HA -0.216 4.565 4.640 0.236 0.000 0.191 687 D C 2.158 178.403 176.300 -0.091 0.000 0.997 687 D CA 1.933 55.918 54.000 -0.026 0.000 0.834 687 D CB -0.599 40.241 40.800 0.066 0.000 0.956 687 D HN 0.530 nan 8.370 nan 0.000 0.448 688 E N 0.170 120.342 120.200 -0.046 0.000 2.085 688 E HA -0.145 4.346 4.350 0.236 0.000 0.194 688 E C 2.448 179.001 176.600 -0.078 0.000 0.994 688 E CA 0.608 56.980 56.400 -0.048 0.000 0.801 688 E CB -0.133 29.551 29.700 -0.026 0.000 0.743 688 E HN 0.355 nan 8.360 nan 0.000 0.453 689 I N 0.648 121.163 120.570 -0.093 0.000 2.252 689 I HA -0.232 4.080 4.170 0.236 0.000 0.245 689 I C 2.762 178.862 176.117 -0.028 0.000 1.102 689 I CA 0.929 62.201 61.300 -0.046 0.000 1.385 689 I CB -0.200 37.808 38.000 0.013 0.000 1.064 689 I HN -0.015 nan 8.210 nan 0.000 0.414 690 R N 0.545 120.913 120.500 -0.219 0.000 2.081 690 R HA -0.211 4.271 4.340 0.236 0.000 0.235 690 R C 2.333 178.624 176.300 -0.015 0.000 1.131 690 R CA 1.639 57.642 56.100 -0.162 0.000 0.960 690 R CB -0.185 29.880 30.300 -0.392 0.000 0.856 690 R HN 0.139 nan 8.270 nan 0.000 0.436 691 M N 0.345 119.917 119.600 -0.047 0.000 2.159 691 M HA -0.144 4.477 4.480 0.236 0.000 0.263 691 M C 2.209 178.493 176.300 -0.026 0.000 1.063 691 M CA 2.347 57.645 55.300 -0.002 0.000 1.110 691 M CB -0.560 32.033 32.600 -0.012 0.000 1.374 691 M HN 0.232 nan 8.290 nan 0.000 0.411 692 T N -1.382 113.111 114.554 -0.101 0.000 2.867 692 T HA -0.175 4.316 4.350 0.236 0.000 0.268 692 T C 1.554 176.080 174.700 -0.289 0.000 1.057 692 T CA 1.459 63.429 62.100 -0.216 0.000 1.136 692 T CB -0.516 68.171 68.868 -0.301 0.000 0.874 692 T HN 0.483 nan 8.240 nan 0.000 0.466 693 Y N 0.457 120.744 120.300 -0.022 0.000 2.475 693 Y HA 0.372 5.064 4.550 0.237 0.000 0.289 693 Y C 2.169 178.088 175.900 0.032 0.000 1.121 693 Y CA -0.090 58.003 58.100 -0.012 0.000 1.257 693 Y CB -0.220 38.221 38.460 -0.031 0.000 1.026 693 Y HN 0.247 nan 8.280 nan 0.000 0.555 694 I N 0.039 120.716 120.570 0.178 0.000 2.202 694 I HA -0.316 3.995 4.170 0.236 0.000 0.242 694 I C 2.118 178.318 176.117 0.138 0.000 1.091 694 I CA 1.446 62.878 61.300 0.221 0.000 1.368 694 I CB -0.305 37.873 38.000 0.297 0.000 1.058 694 I HN 0.115 nan 8.210 nan 0.000 0.410 695 K N 0.225 120.655 120.400 0.051 0.000 2.103 695 K HA -0.222 4.239 4.320 0.236 0.000 0.207 695 K C 2.051 178.636 176.600 -0.024 0.000 1.048 695 K CA 1.239 57.519 56.287 -0.012 0.000 0.930 695 K CB -0.211 32.265 32.500 -0.040 0.000 0.716 695 K HN 0.146 nan 8.250 nan 0.000 0.444 696 E N 1.429 121.616 120.200 -0.021 0.000 2.077 696 E HA -0.151 4.341 4.350 0.236 0.000 0.193 696 E C 1.842 178.457 176.600 0.025 0.000 0.989 696 E CA 0.656 57.050 56.400 -0.011 0.000 0.800 696 E CB -0.328 29.374 29.700 0.002 0.000 0.746 696 E HN 0.107 nan 8.360 nan 0.000 0.452 697 L N 0.216 121.479 121.223 0.067 0.000 1.990 697 L HA -0.105 4.376 4.340 0.236 0.000 0.213 697 L C 2.159 179.063 176.870 0.055 0.000 1.072 697 L CA 2.613 57.498 54.840 0.075 0.000 0.755 697 L CB -1.261 40.867 42.059 0.115 0.000 0.889 697 L HN 0.221 nan 8.230 nan 0.000 0.432 698 G N -0.666 108.151 108.800 0.029 0.000 2.556 698 G HA2 -0.362 3.739 3.960 0.236 0.000 0.220 698 G HA3 -0.362 3.739 3.960 0.236 0.000 0.220 698 G C 1.703 176.543 174.900 -0.100 0.000 1.156 698 G CA 1.229 46.270 45.100 -0.098 0.000 0.766 698 G HN 0.485 nan 8.290 nan 0.000 0.583 699 K N 0.491 120.852 120.400 -0.066 0.000 2.148 699 K HA 0.099 4.560 4.320 0.236 0.000 0.204 699 K C 2.924 179.503 176.600 -0.035 0.000 1.050 699 K CA 0.866 57.118 56.287 -0.057 0.000 0.942 699 K CB -0.161 32.312 32.500 -0.044 0.000 0.724 699 K HN 0.307 nan 8.250 nan 0.000 0.446 700 A N 1.246 124.058 122.820 -0.014 0.000 1.929 700 A HA -0.083 4.378 4.320 0.236 0.000 0.216 700 A C 2.061 179.650 177.584 0.008 0.000 1.176 700 A CA 1.018 53.058 52.037 0.006 0.000 0.628 700 A CB -0.402 18.609 19.000 0.018 0.000 0.816 700 A HN 0.137 nan 8.150 nan 0.000 0.444 701 I N -0.541 120.028 120.570 -0.002 0.000 2.252 701 I HA -0.190 4.122 4.170 0.236 0.000 0.245 701 I C 2.300 178.391 176.117 -0.043 0.000 1.102 701 I CA 0.968 62.263 61.300 -0.009 0.000 1.385 701 I CB -0.242 37.752 38.000 -0.010 0.000 1.064 701 I HN 0.133 nan 8.210 nan 0.000 0.414 702 V N 1.012 120.878 119.914 -0.080 0.000 2.407 702 V HA -0.310 3.951 4.120 0.236 0.000 0.248 702 V C 2.499 178.565 176.094 -0.047 0.000 1.055 702 V CA 1.938 64.184 62.300 -0.089 0.000 1.049 702 V CB -0.666 31.089 31.823 -0.112 0.000 0.662 702 V HN 0.416 nan 8.190 nan 0.000 0.455 703 K N 0.188 120.571 120.400 -0.028 0.000 2.001 703 K HA -0.192 4.269 4.320 0.236 0.000 0.208 703 K C 2.399 179.001 176.600 0.004 0.000 1.048 703 K CA 1.448 57.730 56.287 -0.009 0.000 0.932 703 K CB -0.181 32.320 32.500 0.002 0.000 0.715 703 K HN 0.291 nan 8.250 nan 0.000 0.437 704 R N 0.217 120.725 120.500 0.013 0.000 2.122 704 R HA -0.177 4.304 4.340 0.236 0.000 0.236 704 R C -0.242 176.066 176.300 0.013 0.000 1.129 704 R CA 1.987 58.103 56.100 0.025 0.000 0.925 704 R CB 0.122 30.446 30.300 0.041 0.000 0.850 704 R HN 0.177 nan 8.270 nan 0.000 0.431 705 E N -3.446 116.754 120.200 -0.000 0.000 2.446 705 E HA 0.353 4.844 4.350 0.236 0.000 0.283 705 E C -1.703 174.887 176.600 -0.018 0.000 1.209 705 E CA 0.663 57.058 56.400 -0.010 0.000 0.956 705 E CB 0.479 30.179 29.700 -0.000 0.000 1.138 705 E HN 0.504 nan 8.360 nan 0.000 0.428 706 G N 1.703 110.489 108.800 -0.024 0.000 2.377 706 G HA2 0.336 4.437 3.960 0.236 0.000 0.297 706 G HA3 0.336 4.437 3.960 0.236 0.000 0.297 706 G C -1.641 173.247 174.900 -0.020 0.000 1.547 706 G CA -0.713 44.374 45.100 -0.021 0.000 0.833 706 G HN 0.357 nan 8.290 nan 0.000 0.583 707 N N 0.927 119.625 118.700 -0.004 0.000 2.949 707 N HA 0.324 5.206 4.740 0.236 0.000 0.243 707 N C 1.360 176.883 175.510 0.020 0.000 1.113 707 N CA 0.694 53.748 53.050 0.006 0.000 0.980 707 N CB 0.630 39.125 38.487 0.013 0.000 1.256 707 N HN 0.565 nan 8.380 nan 0.000 0.508 708 S N 1.400 117.106 115.700 0.010 0.000 2.725 708 S HA -0.344 4.267 4.470 0.236 0.000 0.447 708 S C 1.691 176.365 174.600 0.123 0.000 1.162 708 S CA 2.536 60.764 58.200 0.046 0.000 2.709 708 S CB -1.056 62.203 63.200 0.097 0.000 2.136 708 S HN 0.719 nan 8.310 nan 0.000 0.523 709 S N 0.392 116.174 115.700 0.136 0.000 2.387 709 S HA -0.180 4.431 4.470 0.236 0.000 0.230 709 S C 1.738 176.424 174.600 0.143 0.000 1.035 709 S CA 1.669 59.966 58.200 0.163 0.000 1.014 709 S CB -0.303 62.956 63.200 0.098 0.000 0.836 709 S HN 0.437 nan 8.310 nan 0.000 0.466 710 Q N 1.245 121.089 119.800 0.074 0.000 2.331 710 Q HA 0.081 4.562 4.340 0.236 0.000 0.203 710 Q C 1.460 177.476 176.000 0.027 0.000 0.944 710 Q CA 0.828 56.663 55.803 0.054 0.000 0.892 710 Q CB -0.497 28.259 28.738 0.030 0.000 0.983 710 Q HN 0.716 nan 8.270 nan 0.000 0.482 711 N N -1.067 117.598 118.700 -0.057 0.000 2.058 711 N HA -0.172 4.709 4.740 0.236 0.000 0.191 711 N C 1.433 176.869 175.510 -0.123 0.000 1.037 711 N CA 1.563 54.501 53.050 -0.187 0.000 0.848 711 N CB -0.739 37.497 38.487 -0.420 0.000 1.021 711 N HN 0.233 nan 8.380 nan 0.000 0.422 712 W N 1.437 122.798 121.300 0.102 0.000 2.388 712 W HA 0.026 4.827 4.660 0.235 0.000 0.294 712 W C 2.527 179.182 176.519 0.227 0.000 1.212 712 W CA 0.280 57.727 57.345 0.170 0.000 1.271 712 W CB -0.196 29.332 29.460 0.114 0.000 1.126 712 W HN 0.116 nan 8.180 nan 0.000 0.535 713 Q N 0.364 120.368 119.800 0.341 0.000 2.061 713 Q HA -0.270 4.211 4.340 0.236 0.000 0.204 713 Q C 2.270 178.422 176.000 0.254 0.000 0.984 713 Q CA 1.847 57.791 55.803 0.235 0.000 0.846 713 Q CB -0.405 28.410 28.738 0.129 0.000 0.902 713 Q HN 0.323 nan 8.270 nan 0.000 0.421 714 R N -0.315 120.303 120.500 0.196 0.000 2.075 714 R HA -0.158 4.323 4.340 0.236 0.000 0.232 714 R C 2.144 178.559 176.300 0.191 0.000 1.126 714 R CA 1.225 57.417 56.100 0.154 0.000 0.963 714 R CB -0.357 29.999 30.300 0.093 0.000 0.858 714 R HN 0.188 nan 8.270 nan 0.000 0.435 715 F N 0.384 120.393 119.950 0.098 0.000 2.095 715 F HA -0.267 4.402 4.527 0.236 0.000 0.298 715 F C 1.914 177.814 175.800 0.167 0.000 1.104 715 F CA 1.748 59.808 58.000 0.100 0.000 1.232 715 F CB -0.749 38.337 39.000 0.144 0.000 0.987 715 F HN 0.088 nan 8.300 nan 0.000 0.475 716 Y N 1.264 121.653 120.300 0.149 0.000 2.081 716 Y HA -0.359 4.333 4.550 0.237 0.000 0.280 716 Y C 2.609 178.506 175.900 -0.006 0.000 1.163 716 Y CA 2.568 60.712 58.100 0.074 0.000 1.135 716 Y CB -0.738 37.791 38.460 0.114 0.000 0.970 716 Y HN 0.225 nan 8.280 nan 0.000 0.498 717 Q N -0.305 119.598 119.800 0.171 0.000 2.084 717 Q HA -0.199 4.282 4.340 0.236 0.000 0.202 717 Q C 2.321 178.293 176.000 -0.047 0.000 0.978 717 Q CA 1.943 57.790 55.803 0.072 0.000 0.844 717 Q CB -0.242 28.562 28.738 0.111 0.000 0.898 717 Q HN 0.536 nan 8.270 nan 0.000 0.426 718 L N 0.206 121.376 121.223 -0.088 0.000 2.156 718 L HA -0.104 4.377 4.340 0.236 0.000 0.208 718 L C 2.618 179.327 176.870 -0.268 0.000 1.095 718 L CA 1.454 56.219 54.840 -0.124 0.000 0.770 718 L CB -0.688 41.316 42.059 -0.091 0.000 0.914 718 L HN 0.396 nan 8.230 nan 0.000 0.439 719 T N -3.816 110.452 114.554 -0.477 0.000 2.985 719 T HA -0.067 4.424 4.350 0.236 0.000 0.266 719 T C 1.897 176.418 174.700 -0.299 0.000 1.076 719 T CA 0.281 61.950 62.100 -0.717 0.000 1.135 719 T CB -0.053 68.002 68.868 -1.354 0.000 0.890 719 T HN 0.062 nan 8.240 nan 0.000 0.480 720 K N 0.864 121.189 120.400 -0.125 0.000 2.063 720 K HA 0.034 4.496 4.320 0.236 0.000 0.208 720 K C 2.192 178.797 176.600 0.008 0.000 1.048 720 K CA 0.843 57.124 56.287 -0.010 0.000 0.928 720 K CB -0.768 31.639 32.500 -0.155 0.000 0.713 720 K HN 0.321 nan 8.250 nan 0.000 0.442 721 L N 1.516 122.727 121.223 -0.020 0.000 2.046 721 L HA -0.120 4.362 4.340 0.236 0.000 0.208 721 L C 2.119 178.996 176.870 0.012 0.000 1.077 721 L CA 1.389 56.249 54.840 0.035 0.000 0.747 721 L CB -0.581 41.506 42.059 0.047 0.000 0.896 721 L HN 0.072 nan 8.230 nan 0.000 0.432 722 L N -0.662 120.512 121.223 -0.082 0.000 2.012 722 L HA -0.251 4.230 4.340 0.236 0.000 0.210 722 L C 2.301 179.125 176.870 -0.077 0.000 1.073 722 L CA 1.516 56.273 54.840 -0.138 0.000 0.748 722 L CB -0.907 41.061 42.059 -0.153 0.000 0.891 722 L HN 0.272 nan 8.230 nan 0.000 0.431 723 D N -0.281 120.138 120.400 0.032 0.000 2.104 723 D HA -0.186 4.596 4.640 0.236 0.000 0.194 723 D C 2.383 178.739 176.300 0.093 0.000 0.994 723 D CA 1.796 55.864 54.000 0.113 0.000 0.830 723 D CB -0.203 40.693 40.800 0.160 0.000 0.959 723 D HN 0.337 nan 8.370 nan 0.000 0.452 724 S N -0.373 115.383 115.700 0.093 0.000 2.474 724 S HA -0.106 4.505 4.470 0.236 0.000 0.235 724 S C 1.858 176.521 174.600 0.105 0.000 0.997 724 S CA 0.493 58.769 58.200 0.125 0.000 0.949 724 S CB -0.211 63.123 63.200 0.222 0.000 0.766 724 S HN 0.047 nan 8.310 nan 0.000 0.517 725 M N 1.527 121.144 119.600 0.028 0.000 2.279 725 M HA -0.044 4.578 4.480 0.236 0.000 0.264 725 M C 1.886 178.145 176.300 -0.068 0.000 1.062 725 M CA 1.258 56.547 55.300 -0.018 0.000 1.099 725 M CB -1.576 30.948 32.600 -0.126 0.000 1.394 725 M HN 0.467 nan 8.290 nan 0.000 0.426 726 H N -0.447 118.620 119.070 -0.004 0.000 2.353 726 H HA -0.119 4.577 4.556 0.234 0.000 0.300 726 H C 2.047 177.343 175.328 -0.053 0.000 1.090 726 H CA 1.614 57.639 56.048 -0.038 0.000 1.327 726 H CB -0.223 29.515 29.762 -0.041 0.000 1.383 726 H HN 0.519 nan 8.280 nan 0.000 0.508 727 E N 0.530 120.784 120.200 0.089 0.000 2.072 727 E HA -0.099 4.393 4.350 0.236 0.000 0.191 727 E C 2.339 178.908 176.600 -0.052 0.000 0.985 727 E CA 0.770 57.168 56.400 -0.003 0.000 0.801 727 E CB 0.232 29.918 29.700 -0.025 0.000 0.750 727 E HN 0.068 nan 8.360 nan 0.000 0.452 728 V N 0.514 120.416 119.914 -0.020 0.000 2.255 728 V HA -0.285 3.976 4.120 0.236 0.000 0.247 728 V C 2.401 178.472 176.094 -0.039 0.000 1.051 728 V CA 1.660 63.957 62.300 -0.005 0.000 1.018 728 V CB -0.458 31.436 31.823 0.118 0.000 0.641 728 V HN 0.219 nan 8.190 nan 0.000 0.445 729 V N -0.417 119.480 119.914 -0.027 0.000 2.343 729 V HA -0.286 3.975 4.120 0.236 0.000 0.247 729 V C 2.411 178.450 176.094 -0.092 0.000 1.051 729 V CA 2.092 64.355 62.300 -0.062 0.000 1.036 729 V CB -0.690 31.087 31.823 -0.075 0.000 0.654 729 V HN 0.617 nan 8.190 nan 0.000 0.451 730 E N 0.216 120.364 120.200 -0.087 0.000 2.065 730 E HA -0.267 4.224 4.350 0.236 0.000 0.201 730 E C 2.183 178.682 176.600 -0.168 0.000 1.016 730 E CA 1.674 58.006 56.400 -0.114 0.000 0.818 730 E CB -0.273 29.369 29.700 -0.097 0.000 0.749 730 E HN 0.612 nan 8.360 nan 0.000 0.453 731 N N 0.530 119.090 118.700 -0.233 0.000 2.104 731 N HA -0.159 4.722 4.740 0.236 0.000 0.190 731 N C 2.020 177.359 175.510 -0.285 0.000 1.024 731 N CA 0.980 53.798 53.050 -0.387 0.000 0.853 731 N CB -0.189 37.811 38.487 -0.811 0.000 1.008 731 N HN 0.179 nan 8.380 nan 0.000 0.424 732 L N 0.947 122.104 121.223 -0.110 0.000 2.201 732 L HA -0.040 4.442 4.340 0.236 0.000 0.212 732 L C 2.124 179.061 176.870 0.110 0.000 1.105 732 L CA 0.458 55.382 54.840 0.140 0.000 0.775 732 L CB -0.270 41.853 42.059 0.107 0.000 0.913 732 L HN 0.123 nan 8.230 nan 0.000 0.440 733 L N -0.572 120.627 121.223 -0.041 0.000 2.376 733 L HA -0.126 4.356 4.340 0.236 0.000 0.219 733 L C 1.593 178.420 176.870 -0.072 0.000 1.133 733 L CA 0.911 55.727 54.840 -0.040 0.000 0.816 733 L CB -0.537 41.469 42.059 -0.087 0.000 0.933 733 L HN 0.379 nan 8.230 nan 0.000 0.449 734 N N -1.498 117.069 118.700 -0.222 0.000 2.515 734 N HA -0.042 4.839 4.740 0.236 0.000 0.185 734 N C -0.071 175.246 175.510 -0.322 0.000 1.109 734 N CA -0.017 52.850 53.050 -0.305 0.000 0.903 734 N CB 0.161 38.401 38.487 -0.412 0.000 0.969 734 N HN 0.248 nan 8.380 nan 0.000 0.450 735 Y N 0.088 120.416 120.300 0.047 0.000 2.326 735 Y HA 0.174 4.856 4.550 0.220 0.000 0.324 735 Y C 0.789 176.747 175.900 0.097 0.000 1.291 735 Y CA -1.256 56.886 58.100 0.071 0.000 1.348 735 Y CB 0.627 39.131 38.460 0.074 0.000 1.294 735 Y HN -0.081 nan 8.280 nan 0.000 0.525 736 C N 3.929 123.397 119.300 0.279 0.000 2.651 736 C HA 0.013 4.615 4.460 0.236 0.000 0.410 736 C C 1.595 176.707 174.990 0.203 0.000 1.372 736 C CA -0.581 58.555 59.018 0.196 0.000 1.707 736 C CB -1.907 25.922 27.740 0.149 0.000 2.501 736 C HN 0.923 nan 8.230 nan 0.000 0.598 737 F N 4.333 124.328 119.950 0.074 0.000 2.187 737 F HA 0.153 4.644 4.527 -0.061 0.000 0.295 737 F C 1.019 176.841 175.800 0.037 0.000 1.091 737 F CA 1.703 59.743 58.000 0.068 0.000 1.308 737 F CB 0.000 39.040 39.000 0.065 0.000 1.030 737 F HN 0.807 nan 8.300 nan 0.000 0.487 738 Q N -0.996 118.803 119.800 -0.001 0.000 2.633 738 Q HA 0.243 4.725 4.340 0.236 0.000 0.289 738 Q C -1.172 174.828 176.000 0.001 0.000 0.940 738 Q CA -0.837 54.892 55.803 -0.122 0.000 0.785 738 Q CB 1.470 30.098 28.738 -0.183 0.000 1.467 738 Q HN -0.010 nan 8.270 nan 0.000 0.401 739 T N -0.413 114.148 114.554 0.012 0.000 2.824 739 T HA 0.403 4.894 4.350 0.236 0.000 0.277 739 T C 0.420 175.159 174.700 0.065 0.000 0.975 739 T CA -0.407 61.742 62.100 0.082 0.000 0.966 739 T CB 0.208 69.155 68.868 0.133 0.000 1.054 739 T HN 0.461 nan 8.240 nan 0.000 0.533 740 F N 0.539 120.536 119.950 0.078 0.000 2.186 740 F HA 0.044 4.786 4.527 0.358 0.000 0.299 740 F C 2.203 178.046 175.800 0.071 0.000 1.090 740 F CA 0.841 58.888 58.000 0.077 0.000 1.307 740 F CB -0.241 38.801 39.000 0.069 0.000 1.019 740 F HN 0.366 nan 8.300 nan 0.000 0.489 741 L N 0.016 121.390 121.223 0.251 0.000 1.989 741 L HA -0.258 4.223 4.340 0.236 0.000 0.211 741 L C 2.009 178.952 176.870 0.121 0.000 1.071 741 L CA 1.833 56.770 54.840 0.162 0.000 0.749 741 L CB -0.589 41.551 42.059 0.135 0.000 0.890 741 L HN 0.107 nan 8.230 nan 0.000 0.431 742 D N -0.076 120.383 120.400 0.098 0.000 2.104 742 D HA -0.253 4.528 4.640 0.236 0.000 0.194 742 D C 2.021 178.356 176.300 0.059 0.000 0.994 742 D CA 1.345 55.378 54.000 0.054 0.000 0.830 742 D CB -0.127 40.673 40.800 -0.000 0.000 0.959 742 D HN 0.141 nan 8.370 nan 0.000 0.452 743 K N 0.567 121.004 120.400 0.063 0.000 2.026 743 K HA -0.084 4.378 4.320 0.236 0.000 0.208 743 K C 2.021 178.677 176.600 0.092 0.000 1.048 743 K CA 1.526 57.852 56.287 0.064 0.000 0.929 743 K CB -0.782 31.723 32.500 0.008 0.000 0.713 743 K HN -0.023 nan 8.250 nan 0.000 0.439 744 T N 0.896 115.523 114.554 0.123 0.000 2.720 744 T HA -0.138 4.354 4.350 0.236 0.000 0.268 744 T C 1.695 176.458 174.700 0.104 0.000 1.037 744 T CA 1.870 64.051 62.100 0.134 0.000 1.144 744 T CB -0.177 68.778 68.868 0.145 0.000 0.864 744 T HN 0.248 nan 8.240 nan 0.000 0.444 745 M N 0.610 120.262 119.600 0.086 0.000 2.476 745 M HA 0.027 4.648 4.480 0.236 0.000 0.262 745 M C 2.164 178.500 176.300 0.061 0.000 1.079 745 M CA 0.791 56.132 55.300 0.068 0.000 1.104 745 M CB -0.029 32.606 32.600 0.059 0.000 1.409 745 M HN 0.087 nan 8.290 nan 0.000 0.467 746 S N -0.042 115.697 115.700 0.066 0.000 2.501 746 S HA 0.279 4.891 4.470 0.236 0.000 0.220 746 S C 0.594 175.230 174.600 0.060 0.000 0.997 746 S CA 0.240 58.475 58.200 0.059 0.000 0.919 746 S CB 0.420 63.660 63.200 0.066 0.000 0.778 746 S HN 0.336 nan 8.310 nan 0.000 0.523 747 I N 1.634 122.246 120.570 0.071 0.000 2.802 747 I HA 0.252 4.564 4.170 0.236 0.000 0.298 747 I C -1.214 174.957 176.117 0.090 0.000 1.176 747 I CA -0.911 60.431 61.300 0.069 0.000 1.025 747 I CB 2.014 40.053 38.000 0.064 0.000 1.243 747 I HN 0.083 nan 8.210 nan 0.000 0.424 748 E N 5.299 125.547 120.200 0.080 0.000 2.313 748 E HA 0.078 4.570 4.350 0.236 0.000 0.272 748 E C 0.035 176.719 176.600 0.140 0.000 1.038 748 E CA -0.459 56.007 56.400 0.109 0.000 0.863 748 E CB 1.295 31.042 29.700 0.079 0.000 1.060 748 E HN 0.610 nan 8.360 nan 0.000 0.402 749 F N 3.638 123.606 119.950 0.029 0.000 2.126 749 F HA -0.050 4.615 4.527 0.229 0.000 0.299 749 F C -1.056 174.760 175.800 0.027 0.000 1.096 749 F CA 0.888 58.907 58.000 0.031 0.000 1.255 749 F CB -1.085 37.934 39.000 0.031 0.000 0.997 749 F HN 0.506 nan 8.300 nan 0.000 0.479 750 P HA -0.203 nan 4.420 nan 0.000 0.216 750 P C 1.560 178.772 177.300 -0.148 0.000 1.153 750 P CA 1.944 64.981 63.100 -0.104 0.000 0.858 750 P CB -0.104 31.596 31.700 0.000 0.000 0.789 751 E N -1.188 118.960 120.200 -0.086 0.000 2.106 751 E HA -0.175 4.317 4.350 0.236 0.000 0.192 751 E C 1.938 178.476 176.600 -0.104 0.000 0.984 751 E CA 0.974 57.333 56.400 -0.070 0.000 0.806 751 E CB -0.390 29.297 29.700 -0.023 0.000 0.750 751 E HN 0.177 nan 8.360 nan 0.000 0.458 752 M N 0.316 119.830 119.600 -0.143 0.000 2.229 752 M HA -0.164 4.457 4.480 0.236 0.000 0.264 752 M C 1.956 178.113 176.300 -0.238 0.000 1.063 752 M CA 0.918 56.127 55.300 -0.151 0.000 1.114 752 M CB 0.093 32.632 32.600 -0.102 0.000 1.387 752 M HN 0.069 nan 8.290 nan 0.000 0.420 753 L N 0.435 121.414 121.223 -0.408 0.000 1.976 753 L HA -0.076 4.405 4.340 0.236 0.000 0.209 753 L C 2.620 179.387 176.870 -0.172 0.000 1.071 753 L CA 2.308 56.936 54.840 -0.353 0.000 0.746 753 L CB -1.257 40.541 42.059 -0.434 0.000 0.890 753 L HN 0.386 nan 8.230 nan 0.000 0.432 754 A N -1.017 121.720 122.820 -0.138 0.000 1.958 754 A HA -0.300 4.161 4.320 0.236 0.000 0.221 754 A C 2.175 179.721 177.584 -0.065 0.000 1.178 754 A CA 2.146 54.135 52.037 -0.081 0.000 0.642 754 A CB -0.682 18.280 19.000 -0.063 0.000 0.816 754 A HN 0.599 nan 8.150 nan 0.000 0.453 755 E N -0.766 119.391 120.200 -0.071 0.000 2.110 755 E HA -0.160 4.331 4.350 0.236 0.000 0.193 755 E C 1.870 178.444 176.600 -0.042 0.000 0.988 755 E CA 1.244 57.614 56.400 -0.050 0.000 0.804 755 E CB -0.257 29.415 29.700 -0.046 0.000 0.745 755 E HN 0.733 nan 8.360 nan 0.000 0.458 756 I N 0.449 120.989 120.570 -0.051 0.000 2.193 756 I HA -0.257 4.054 4.170 0.236 0.000 0.240 756 I C 2.133 178.236 176.117 -0.023 0.000 1.084 756 I CA 0.764 62.046 61.300 -0.030 0.000 1.365 756 I CB -0.125 37.858 38.000 -0.027 0.000 1.064 756 I HN 0.042 nan 8.210 nan 0.000 0.410 757 I N 0.502 121.053 120.570 -0.032 0.000 2.113 757 I HA -0.388 3.923 4.170 0.236 0.000 0.242 757 I C 2.312 178.417 176.117 -0.019 0.000 1.057 757 I CA 1.928 63.214 61.300 -0.023 0.000 1.314 757 I CB -0.782 37.200 38.000 -0.029 0.000 1.022 757 I HN 0.192 nan 8.210 nan 0.000 0.408 758 T N 0.501 115.041 114.554 -0.024 0.000 3.098 758 T HA -0.020 4.471 4.350 0.236 0.000 0.266 758 T C 0.508 175.198 174.700 -0.017 0.000 1.145 758 T CA 0.464 62.552 62.100 -0.020 0.000 1.092 758 T CB -0.939 67.915 68.868 -0.023 0.000 0.908 758 T HN 0.502 nan 8.240 nan 0.000 0.526 769 I N 1.538 121.988 120.570 -0.200 0.000 2.436 769 I HA 0.304 4.615 4.170 0.236 0.000 0.289 769 I C -0.286 175.695 176.117 -0.227 0.000 1.010 769 I CA -0.599 60.509 61.300 -0.320 0.000 1.098 769 I CB 2.008 39.665 38.000 -0.571 0.000 1.266 769 I HN 0.240 nan 8.210 nan 0.000 0.434 770 K N 6.604 126.899 120.400 -0.174 0.000 2.253 770 K HA 0.346 4.807 4.320 0.236 0.000 0.277 770 K C -0.609 175.895 176.600 -0.159 0.000 1.053 770 K CA -0.651 55.550 56.287 -0.144 0.000 0.892 770 K CB 0.846 33.291 32.500 -0.092 0.000 1.102 770 K HN 0.496 nan 8.250 nan 0.000 0.469 771 K N 4.935 125.192 120.400 -0.237 0.000 2.310 771 K HA 0.175 4.636 4.320 0.236 0.000 0.290 771 K C -0.241 176.242 176.600 -0.196 0.000 1.077 771 K CA -0.198 55.873 56.287 -0.360 0.000 0.922 771 K CB 0.569 32.599 32.500 -0.784 0.000 1.057 771 K HN 0.432 nan 8.250 nan 0.000 0.479 772 L N 5.042 126.258 121.223 -0.011 0.000 2.367 772 L HA 0.242 4.724 4.340 0.236 0.000 0.275 772 L C -0.118 176.759 176.870 0.012 0.000 1.129 772 L CA -0.233 54.594 54.840 -0.020 0.000 0.839 772 L CB 0.161 42.214 42.059 -0.011 0.000 1.133 772 L HN 0.418 nan 8.230 nan 0.000 0.453 773 L N 3.074 124.237 121.223 -0.100 0.000 2.356 773 L HA 0.292 4.773 4.340 0.236 0.000 0.277 773 L C 0.348 177.084 176.870 -0.223 0.000 0.996 773 L CA -0.497 54.304 54.840 -0.065 0.000 0.822 773 L CB 2.073 44.121 42.059 -0.020 0.000 1.256 773 L HN 0.503 nan 8.230 nan 0.000 0.413 774 F N 1.064 120.896 119.950 -0.197 0.000 2.216 774 F HA -0.068 4.600 4.527 0.235 0.000 0.300 774 F C 1.002 176.477 175.800 -0.542 0.000 1.085 774 F CA 0.959 58.705 58.000 -0.424 0.000 1.326 774 F CB 0.061 38.656 39.000 -0.675 0.000 1.027 774 F HN 0.442 nan 8.300 nan 0.000 0.497 775 H N -0.239 118.895 119.070 0.107 0.000 2.806 775 H HA 0.330 5.027 4.556 0.235 0.000 0.367 775 H C -0.483 174.869 175.328 0.040 0.000 1.136 775 H CA -0.909 55.172 56.048 0.054 0.000 1.178 775 H CB 1.306 31.058 29.762 -0.016 0.000 1.718 775 H HN -0.035 nan 8.280 nan 0.000 0.540 776 Q N 0.000 119.896 119.800 0.160 0.000 2.315 776 Q HA 0.000 4.481 4.340 0.236 0.000 0.214 776 Q CA 0.000 55.859 55.803 0.093 0.000 1.022 776 Q CB 0.000 28.772 28.738 0.057 0.000 1.108 776 Q HN 0.000 nan 8.270 nan 0.000 0.481