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 1udu_1_A DATA FIRST_RESID 537 DATA SEQUENCE TRELQSLAAA VVPSAQTLKI TDFSFSDFEL SDLETALCTI RMFTDLNLVQ DATA SEQUENCE NFQMKHEVLC RWILSVKKNY RKNVAYHNWR HAFNTAQCMF AALKAGKIQN DATA SEQUENCE KLTDLEILAL LIAALSHDLD HRGVNNSYXX XXXXXXXXXY CHSIMEHHHF DATA SEQUENCE DQCLMILNSP GNQILSGLSI EEYKTTLKII KQAILATDLA LYIKRRGEFF DATA SEQUENCE ELIRKNQFNL EDPHQKELFL AMLMTACDLS AITKPWPIQQ RIAELVATEF DATA SEQUENCE FDQGDRERKE LNIEPTDLMN REKKNKIPSM QVGFIDAICL QLYEALTHVS DATA SEQUENCE EDCFPLLDGC RKNRQKWQAL AEQQ 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 537 T HA 0.000 nan 4.350 nan 0.000 0.228 537 T C 0.000 174.696 174.700 -0.007 0.000 1.109 537 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 537 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 538 R N 0.348 120.844 120.500 -0.007 0.000 2.377 538 R HA -0.040 4.299 4.340 -0.000 0.000 0.207 538 R C 1.648 177.943 176.300 -0.007 0.000 1.075 538 R CA 1.278 57.374 56.100 -0.006 0.000 1.035 538 R CB 0.077 30.373 30.300 -0.006 0.000 0.857 538 R HN 0.828 nan 8.270 nan 0.000 0.475 539 E N -0.229 119.963 120.200 -0.012 0.000 2.067 539 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 539 E C 1.601 178.194 176.600 -0.012 0.000 0.950 539 E CA -0.031 56.359 56.400 -0.017 0.000 0.872 539 E CB -0.074 29.608 29.700 -0.029 0.000 0.877 539 E HN 0.047 nan 8.360 nan 0.000 0.470 540 L N 1.880 123.094 121.223 -0.014 0.000 1.991 540 L HA -0.317 4.023 4.340 -0.000 0.000 0.221 540 L C 2.260 179.138 176.870 0.013 0.000 1.079 540 L CA 2.016 56.853 54.840 -0.005 0.000 0.778 540 L CB -0.884 41.173 42.059 -0.004 0.000 0.893 540 L HN 0.319 nan 8.230 nan 0.000 0.437 541 Q N -1.082 118.725 119.800 0.012 0.000 2.082 541 Q HA -0.308 4.032 4.340 -0.000 0.000 0.211 541 Q C 2.329 178.343 176.000 0.023 0.000 1.002 541 Q CA 2.316 58.130 55.803 0.018 0.000 0.868 541 Q CB -0.638 28.106 28.738 0.010 0.000 0.931 541 Q HN 0.687 nan 8.270 nan 0.000 0.414 542 S N 0.685 116.394 115.700 0.015 0.000 2.380 542 S HA -0.144 4.326 4.470 -0.000 0.000 0.217 542 S C 1.854 176.471 174.600 0.028 0.000 1.036 542 S CA 1.074 59.284 58.200 0.016 0.000 1.050 542 S CB -0.441 62.762 63.200 0.006 0.000 1.016 542 S HN 0.421 nan 8.310 nan 0.000 0.419 543 L N 0.690 121.925 121.223 0.021 0.000 2.349 543 L HA -0.101 4.238 4.340 -0.000 0.000 0.220 543 L C 2.367 179.276 176.870 0.064 0.000 1.130 543 L CA 1.020 55.876 54.840 0.027 0.000 0.791 543 L CB -0.564 41.495 42.059 0.000 0.000 0.918 543 L HN 0.519 nan 8.230 nan 0.000 0.444 544 A N -0.299 122.572 122.820 0.085 0.000 1.843 544 A HA 0.087 4.406 4.320 -0.000 0.000 0.213 544 A C 1.762 179.464 177.584 0.196 0.000 1.202 544 A CA 0.969 53.114 52.037 0.181 0.000 0.607 544 A CB -0.483 18.591 19.000 0.124 0.000 0.847 544 A HN 0.372 nan 8.150 nan 0.000 0.445 545 A N -0.665 122.204 122.820 0.081 0.000 3.105 545 A HA 0.690 5.010 4.320 -0.000 0.000 0.272 545 A C 0.699 178.306 177.584 0.038 0.000 1.466 545 A CA 0.515 52.572 52.037 0.034 0.000 1.101 545 A CB -1.165 17.840 19.000 0.008 0.000 1.065 545 A HN 0.856 nan 8.150 nan 0.000 0.643 546 A N -0.482 122.378 122.820 0.067 0.000 3.944 546 A HA 0.845 5.165 4.320 -0.000 0.000 0.151 546 A C -0.553 177.067 177.584 0.059 0.000 1.301 546 A CA -0.274 51.795 52.037 0.053 0.000 1.020 546 A CB 0.673 19.704 19.000 0.051 0.000 1.627 546 A HN 0.712 nan 8.150 nan 0.000 0.661 547 V N 1.128 121.076 119.914 0.057 0.000 2.559 547 V HA 0.371 4.491 4.120 -0.000 0.000 0.289 547 V C -0.546 175.583 176.094 0.057 0.000 1.036 547 V CA -0.561 61.773 62.300 0.057 0.000 0.887 547 V CB 0.963 32.810 31.823 0.039 0.000 1.022 547 V HN 0.986 nan 8.190 nan 0.000 0.442 548 V N 4.016 123.972 119.914 0.069 0.000 2.364 548 V HA 0.324 4.443 4.120 -0.000 0.000 0.252 548 V C -1.050 175.070 176.094 0.044 0.000 1.075 548 V CA -0.810 61.524 62.300 0.056 0.000 1.033 548 V CB -0.100 31.759 31.823 0.059 0.000 1.116 548 V HN 0.655 nan 8.190 nan 0.000 0.488 549 P HA -0.131 nan 4.420 nan 0.000 0.225 549 P C 0.418 177.733 177.300 0.025 0.000 0.928 549 P CA 2.124 65.241 63.100 0.029 0.000 1.055 549 P CB -0.002 31.714 31.700 0.027 0.000 0.635 550 S N -4.897 110.811 115.700 0.014 0.000 2.595 550 S HA 0.597 5.066 4.470 -0.000 0.000 0.270 550 S C 0.437 175.035 174.600 -0.004 0.000 1.145 550 S CA -0.322 57.886 58.200 0.014 0.000 0.825 550 S CB 0.841 64.055 63.200 0.024 0.000 1.107 550 S HN 0.323 nan 8.310 nan 0.000 0.461 551 A N 0.112 122.942 122.820 0.015 0.000 2.125 551 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 551 A C 1.934 179.520 177.584 0.003 0.000 1.156 551 A CA 1.860 53.908 52.037 0.019 0.000 0.671 551 A CB -0.711 18.360 19.000 0.118 0.000 0.794 551 A HN 0.790 nan 8.150 nan 0.000 0.459 552 Q N -2.070 117.738 119.800 0.013 0.000 2.387 552 Q HA -0.026 4.313 4.340 -0.000 0.000 0.212 552 Q C 1.884 177.894 176.000 0.018 0.000 0.925 552 Q CA 1.006 56.819 55.803 0.018 0.000 0.901 552 Q CB 0.313 29.067 28.738 0.027 0.000 1.020 552 Q HN 0.564 nan 8.270 nan 0.000 0.545 553 T N 1.404 115.968 114.554 0.017 0.000 2.833 553 T HA -0.073 4.277 4.350 -0.000 0.000 0.269 553 T C 1.542 176.257 174.700 0.027 0.000 1.054 553 T CA 0.965 63.081 62.100 0.025 0.000 1.135 553 T CB -0.001 68.882 68.868 0.025 0.000 0.869 553 T HN 0.203 nan 8.240 nan 0.000 0.466 554 L N 0.039 121.260 121.223 -0.005 0.000 2.529 554 L HA 0.248 4.588 4.340 -0.000 0.000 0.223 554 L C 0.673 177.476 176.870 -0.113 0.000 1.113 554 L CA 0.035 54.855 54.840 -0.035 0.000 0.861 554 L CB -0.291 41.715 42.059 -0.088 0.000 1.012 554 L HN 0.143 nan 8.230 nan 0.000 0.461 555 K N 0.846 121.200 120.400 -0.077 0.000 3.071 555 K HA -0.211 4.108 4.320 -0.000 0.000 0.262 555 K C 0.949 177.357 176.600 -0.319 0.000 0.977 555 K CA 0.917 57.164 56.287 -0.067 0.000 0.721 555 K CB -1.924 30.630 32.500 0.090 0.000 1.293 555 K HN 0.599 nan 8.250 nan 0.000 0.475 556 I N -3.351 116.944 120.570 -0.458 0.000 3.646 556 I HA -0.031 4.139 4.170 -0.000 0.000 0.301 556 I C 0.587 176.553 176.117 -0.250 0.000 1.276 556 I CA 0.506 61.364 61.300 -0.737 0.000 1.254 556 I CB 0.038 37.618 38.000 -0.701 0.000 1.020 556 I HN 0.022 nan 8.210 nan 0.000 0.473 557 T N 1.497 116.013 114.554 -0.064 0.000 3.206 557 T HA 0.169 4.519 4.350 -0.000 0.000 0.253 557 T C -0.369 174.363 174.700 0.054 0.000 1.042 557 T CA -0.265 61.862 62.100 0.046 0.000 0.931 557 T CB -0.461 68.451 68.868 0.073 0.000 1.029 557 T HN 0.544 nan 8.240 nan 0.000 0.564 558 D N 0.323 120.776 120.400 0.089 0.000 2.787 558 D HA 0.283 4.923 4.640 -0.000 0.000 0.246 558 D C 0.354 176.824 176.300 0.283 0.000 1.150 558 D CA -1.231 52.923 54.000 0.257 0.000 0.864 558 D CB 0.652 41.607 40.800 0.258 0.000 1.481 558 D HN -0.097 nan 8.370 nan 0.000 0.509 559 F N 0.697 120.683 119.950 0.059 0.000 2.271 559 F HA -0.171 4.356 4.527 -0.000 0.000 0.302 559 F C 1.964 177.785 175.800 0.035 0.000 1.063 559 F CA 0.876 58.895 58.000 0.033 0.000 1.362 559 F CB -0.942 38.055 39.000 -0.006 0.000 1.060 559 F HN 0.237 nan 8.300 nan 0.000 0.521 560 S N -1.194 114.674 115.700 0.280 0.000 2.575 560 S HA 0.079 4.549 4.470 -0.000 0.000 0.215 560 S C 0.386 175.064 174.600 0.130 0.000 0.966 560 S CA -0.396 57.895 58.200 0.152 0.000 0.911 560 S CB -0.607 62.664 63.200 0.118 0.000 0.780 560 S HN 0.217 nan 8.310 nan 0.000 0.514 561 F N 2.871 122.843 119.950 0.036 0.000 2.459 561 F HA 0.526 5.053 4.527 -0.000 0.000 0.346 561 F C 0.338 176.127 175.800 -0.020 0.000 1.128 561 F CA -0.240 57.762 58.000 0.004 0.000 1.268 561 F CB 0.734 39.718 39.000 -0.026 0.000 1.161 561 F HN -0.032 nan 8.300 nan 0.000 0.583 562 S N 2.519 117.446 115.700 -1.289 0.000 2.595 562 S HA 0.294 4.764 4.470 -0.000 0.000 0.281 562 S C 0.131 174.145 174.600 -0.977 0.000 1.117 562 S CA -0.133 57.540 58.200 -0.878 0.000 0.873 562 S CB 1.245 64.212 63.200 -0.388 0.000 1.108 562 S HN 0.776 nan 8.310 nan 0.000 0.477 563 D N 2.182 122.365 120.400 -0.360 0.000 2.137 563 D HA -0.082 4.558 4.640 -0.000 0.000 0.202 563 D C 1.571 177.870 176.300 -0.001 0.000 0.970 563 D CA 0.668 54.638 54.000 -0.050 0.000 0.837 563 D CB -0.363 40.466 40.800 0.048 0.000 0.981 563 D HN 0.404 nan 8.370 nan 0.000 0.475 564 F N 1.616 121.457 119.950 -0.182 0.000 2.071 564 F HA -0.334 4.193 4.527 -0.000 0.000 0.291 564 F C 2.109 177.850 175.800 -0.099 0.000 1.070 564 F CA 2.153 60.072 58.000 -0.135 0.000 1.262 564 F CB -0.238 38.678 39.000 -0.140 0.000 0.983 564 F HN 0.036 nan 8.300 nan 0.000 0.493 565 E N 0.168 120.354 120.200 -0.023 0.000 2.122 565 E HA -0.010 4.340 4.350 -0.000 0.000 0.190 565 E C 0.869 177.429 176.600 -0.066 0.000 0.977 565 E CA 0.692 57.047 56.400 -0.075 0.000 0.820 565 E CB -0.465 29.233 29.700 -0.003 0.000 0.770 565 E HN 0.447 nan 8.360 nan 0.000 0.462 566 L N 0.379 121.592 121.223 -0.016 0.000 2.334 566 L HA 0.375 4.715 4.340 -0.000 0.000 0.277 566 L C 0.478 177.317 176.870 -0.052 0.000 1.075 566 L CA -0.942 53.898 54.840 -0.001 0.000 0.804 566 L CB 1.223 43.334 42.059 0.085 0.000 1.174 566 L HN -0.218 nan 8.230 nan 0.000 0.438 567 S N 0.417 116.086 115.700 -0.052 0.000 2.589 567 S HA 0.097 4.567 4.470 -0.000 0.000 0.265 567 S C 0.464 175.018 174.600 -0.076 0.000 1.342 567 S CA -0.214 57.948 58.200 -0.063 0.000 1.005 567 S CB 0.886 64.061 63.200 -0.042 0.000 0.909 567 S HN 0.774 nan 8.310 nan 0.000 0.555 568 D N 0.938 121.303 120.400 -0.057 0.000 2.108 568 D HA -0.164 4.476 4.640 -0.000 0.000 0.190 568 D C 1.981 178.262 176.300 -0.032 0.000 0.995 568 D CA 1.575 55.560 54.000 -0.025 0.000 0.834 568 D CB -0.841 39.996 40.800 0.062 0.000 0.967 568 D HN 0.553 nan 8.370 nan 0.000 0.446 569 L N 1.167 122.377 121.223 -0.021 0.000 2.119 569 L HA -0.339 4.001 4.340 -0.000 0.000 0.226 569 L C 1.740 178.600 176.870 -0.016 0.000 1.093 569 L CA 2.129 56.958 54.840 -0.018 0.000 0.806 569 L CB -0.854 41.197 42.059 -0.013 0.000 0.902 569 L HN 0.047 nan 8.230 nan 0.000 0.444 570 E N -0.671 119.515 120.200 -0.023 0.000 2.072 570 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 570 E C 1.983 178.565 176.600 -0.030 0.000 0.985 570 E CA 1.653 58.053 56.400 0.001 0.000 0.801 570 E CB -0.337 29.376 29.700 0.022 0.000 0.750 570 E HN 0.842 nan 8.360 nan 0.000 0.452 571 T N -1.723 112.688 114.554 -0.238 0.000 3.139 571 T HA 0.028 4.378 4.350 -0.000 0.000 0.267 571 T C 1.472 175.997 174.700 -0.293 0.000 1.164 571 T CA 0.773 62.351 62.100 -0.868 0.000 1.075 571 T CB 0.074 67.985 68.868 -1.595 0.000 0.904 571 T HN 0.145 nan 8.240 nan 0.000 0.540 572 A N 0.732 123.549 122.820 -0.005 0.000 1.963 572 A HA 0.495 4.815 4.320 -0.000 0.000 0.207 572 A C 2.169 179.825 177.584 0.120 0.000 1.243 572 A CA -0.029 52.066 52.037 0.097 0.000 0.728 572 A CB -0.335 18.677 19.000 0.020 0.000 0.895 572 A HN 0.458 nan 8.150 nan 0.000 0.467 573 L N -0.373 120.901 121.223 0.084 0.000 2.046 573 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 573 L C 2.657 179.588 176.870 0.101 0.000 1.077 573 L CA 1.192 56.077 54.840 0.075 0.000 0.747 573 L CB -0.704 41.391 42.059 0.059 0.000 0.896 573 L HN 0.490 nan 8.230 nan 0.000 0.432 574 C N -0.430 118.970 119.300 0.166 0.000 2.491 574 C HA -0.191 4.268 4.460 -0.000 0.000 0.283 574 C C 2.929 177.999 174.990 0.133 0.000 1.238 574 C CA 1.615 60.722 59.018 0.148 0.000 1.735 574 C CB -0.966 27.001 27.740 0.378 0.000 2.080 574 C HN 0.526 nan 8.230 nan 0.000 0.463 575 T N 1.522 116.310 114.554 0.389 0.000 2.680 575 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 575 T C 1.533 176.450 174.700 0.362 0.000 1.033 575 T CA 1.939 64.276 62.100 0.394 0.000 1.152 575 T CB -0.482 68.752 68.868 0.610 0.000 0.859 575 T HN 0.493 nan 8.240 nan 0.000 0.452 576 I N 0.701 121.418 120.570 0.245 0.000 2.226 576 I HA -0.183 3.986 4.170 -0.000 0.000 0.245 576 I C 2.784 178.989 176.117 0.146 0.000 1.100 576 I CA 1.232 62.626 61.300 0.155 0.000 1.374 576 I CB -0.320 37.695 38.000 0.026 0.000 1.057 576 I HN 0.119 nan 8.210 nan 0.000 0.413 577 R N 1.641 122.179 120.500 0.064 0.000 2.073 577 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 577 R C 2.148 178.422 176.300 -0.043 0.000 1.134 577 R CA 1.857 57.957 56.100 0.000 0.000 0.952 577 R CB -0.692 29.562 30.300 -0.077 0.000 0.850 577 R HN 0.205 nan 8.270 nan 0.000 0.433 578 M N -0.454 119.013 119.600 -0.222 0.000 2.113 578 M HA -0.227 4.252 4.480 -0.000 0.000 0.255 578 M C 2.014 178.357 176.300 0.073 0.000 1.073 578 M CA 2.188 57.224 55.300 -0.441 0.000 1.091 578 M CB -0.504 31.835 32.600 -0.434 0.000 1.309 578 M HN 0.117 nan 8.290 nan 0.000 0.407 579 F N 0.151 120.126 119.950 0.042 0.000 2.075 579 F HA -0.208 4.319 4.527 -0.000 0.000 0.297 579 F C 2.689 178.541 175.800 0.086 0.000 1.113 579 F CA 1.897 59.946 58.000 0.081 0.000 1.218 579 F CB -1.343 37.681 39.000 0.040 0.000 0.984 579 F HN 0.164 nan 8.300 nan 0.000 0.472 580 T N -0.739 113.978 114.554 0.271 0.000 2.555 580 T HA -0.250 4.099 4.350 -0.000 0.000 0.264 580 T C 1.288 176.078 174.700 0.151 0.000 1.083 580 T CA 1.804 64.004 62.100 0.166 0.000 1.179 580 T CB -0.649 68.288 68.868 0.116 0.000 0.863 580 T HN 0.068 nan 8.240 nan 0.000 0.412 581 D N 0.689 121.199 120.400 0.182 0.000 2.390 581 D HA 0.088 4.728 4.640 -0.000 0.000 0.235 581 D C 1.291 177.711 176.300 0.199 0.000 1.040 581 D CA 0.293 54.414 54.000 0.202 0.000 0.923 581 D CB -0.251 40.724 40.800 0.292 0.000 0.886 581 D HN 0.337 nan 8.370 nan 0.000 0.532 582 L N -0.937 120.405 121.223 0.199 0.000 2.731 582 L HA 0.187 4.526 4.340 -0.000 0.000 0.240 582 L C 0.151 177.048 176.870 0.045 0.000 1.120 582 L CA 0.065 54.971 54.840 0.109 0.000 0.913 582 L CB 0.100 42.246 42.059 0.145 0.000 1.213 582 L HN -0.037 nan 8.230 nan 0.000 0.515 583 N N -1.322 117.406 118.700 0.046 0.000 2.901 583 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 583 N C 0.937 176.403 175.510 -0.074 0.000 1.044 583 N CA 0.234 53.269 53.050 -0.026 0.000 0.847 583 N CB -1.251 37.191 38.487 -0.074 0.000 1.127 583 N HN 0.216 nan 8.380 nan 0.000 0.562 584 L N -0.345 120.922 121.223 0.073 0.000 2.131 584 L HA -0.016 4.324 4.340 -0.000 0.000 0.206 584 L C 2.088 179.066 176.870 0.180 0.000 1.087 584 L CA 1.075 56.038 54.840 0.204 0.000 0.767 584 L CB -0.262 42.046 42.059 0.413 0.000 0.917 584 L HN 0.106 nan 8.230 nan 0.000 0.441 585 V N -0.632 119.367 119.914 0.142 0.000 2.548 585 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 585 V C 2.314 178.426 176.094 0.030 0.000 1.055 585 V CA 1.511 63.864 62.300 0.088 0.000 1.065 585 V CB -0.539 31.326 31.823 0.071 0.000 0.681 585 V HN 0.385 nan 8.190 nan 0.000 0.462 586 Q N 1.040 120.829 119.800 -0.019 0.000 2.096 586 Q HA -0.083 4.256 4.340 -0.000 0.000 0.197 586 Q C 2.052 177.982 176.000 -0.118 0.000 0.964 586 Q CA 1.688 57.461 55.803 -0.050 0.000 0.838 586 Q CB -0.303 28.408 28.738 -0.046 0.000 0.906 586 Q HN 0.634 nan 8.270 nan 0.000 0.444 587 N N -0.338 118.192 118.700 -0.283 0.000 2.092 587 N HA -0.090 4.649 4.740 -0.000 0.000 0.189 587 N C 0.696 176.016 175.510 -0.317 0.000 1.040 587 N CA 1.185 53.962 53.050 -0.455 0.000 0.845 587 N CB -0.252 37.645 38.487 -0.983 0.000 1.017 587 N HN 0.329 nan 8.380 nan 0.000 0.426 588 F N 2.197 122.163 119.950 0.026 0.000 2.701 588 F HA 0.203 4.730 4.527 -0.000 0.000 0.295 588 F C 0.270 176.078 175.800 0.013 0.000 1.165 588 F CA -0.633 57.379 58.000 0.019 0.000 1.399 588 F CB -0.587 38.422 39.000 0.016 0.000 0.996 588 F HN -0.145 nan 8.300 nan 0.000 0.513 589 Q N 0.891 120.753 119.800 0.103 0.000 2.345 589 Q HA -0.238 4.102 4.340 -0.000 0.000 0.372 589 Q C -0.098 175.947 176.000 0.076 0.000 1.273 589 Q CA 0.416 56.261 55.803 0.069 0.000 1.201 589 Q CB -1.401 27.370 28.738 0.055 0.000 1.409 589 Q HN 0.621 nan 8.270 nan 0.000 0.332 590 M N 1.397 121.043 119.600 0.077 0.000 2.246 590 M HA 0.076 4.556 4.480 -0.000 0.000 0.350 590 M C 0.755 177.063 176.300 0.013 0.000 1.406 590 M CA 0.142 55.458 55.300 0.027 0.000 1.089 590 M CB 0.450 33.037 32.600 -0.021 0.000 1.782 590 M HN 0.035 nan 8.290 nan 0.000 0.457 591 K N 3.473 123.880 120.400 0.011 0.000 2.472 591 K HA -0.091 4.229 4.320 -0.000 0.000 0.280 591 K C 1.093 177.718 176.600 0.040 0.000 1.028 591 K CA 0.472 56.781 56.287 0.036 0.000 1.045 591 K CB 0.124 32.642 32.500 0.031 0.000 0.902 591 K HN 0.641 nan 8.250 nan 0.000 0.478 592 H N 3.984 123.044 119.070 -0.017 0.000 2.257 592 H HA -0.223 4.333 4.556 -0.000 0.000 0.292 592 H C 1.198 176.512 175.328 -0.022 0.000 1.075 592 H CA 2.732 58.767 56.048 -0.020 0.000 1.212 592 H CB 0.218 29.975 29.762 -0.008 0.000 1.354 592 H HN 0.848 nan 8.280 nan 0.000 0.497 593 E N -0.050 120.273 120.200 0.204 0.000 2.284 593 E HA -0.129 4.220 4.350 -0.000 0.000 0.200 593 E C 2.159 178.778 176.600 0.032 0.000 1.008 593 E CA 1.253 57.724 56.400 0.119 0.000 0.829 593 E CB 0.106 29.867 29.700 0.102 0.000 0.744 593 E HN 0.324 nan 8.360 nan 0.000 0.491 594 V N 0.721 120.640 119.914 0.008 0.000 2.992 594 V HA -0.088 4.032 4.120 -0.000 0.000 0.250 594 V C 2.163 178.249 176.094 -0.012 0.000 1.090 594 V CA 0.638 62.942 62.300 0.006 0.000 1.101 594 V CB -0.021 31.805 31.823 0.004 0.000 0.743 594 V HN 0.359 nan 8.190 nan 0.000 0.468 595 L N -0.316 120.838 121.223 -0.115 0.000 2.083 595 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 595 L C 2.319 179.151 176.870 -0.063 0.000 1.083 595 L CA 1.947 56.655 54.840 -0.220 0.000 0.752 595 L CB -0.194 41.629 42.059 -0.393 0.000 0.899 595 L HN 0.432 nan 8.230 nan 0.000 0.433 596 C N -1.211 118.036 119.300 -0.089 0.000 2.467 596 C HA -0.059 4.401 4.460 -0.000 0.000 0.279 596 C C 2.766 177.747 174.990 -0.015 0.000 1.347 596 C CA 0.360 59.343 59.018 -0.058 0.000 1.748 596 C CB -0.980 26.710 27.740 -0.083 0.000 1.977 596 C HN 0.515 nan 8.230 nan 0.000 0.501 597 R N -0.521 119.989 120.500 0.016 0.000 2.090 597 R HA -0.115 4.224 4.340 -0.000 0.000 0.228 597 R C 2.019 178.344 176.300 0.041 0.000 1.110 597 R CA 1.352 57.462 56.100 0.018 0.000 0.973 597 R CB -0.274 30.046 30.300 0.032 0.000 0.869 597 R HN 0.667 nan 8.270 nan 0.000 0.440 598 W N 1.373 122.606 121.300 -0.111 0.000 2.273 598 W HA -0.165 4.494 4.660 -0.000 0.000 0.320 598 W C 1.674 178.117 176.519 -0.127 0.000 1.173 598 W CA 1.745 59.024 57.345 -0.110 0.000 1.199 598 W CB -0.870 28.512 29.460 -0.131 0.000 1.195 598 W HN -0.037 nan 8.180 nan 0.000 0.454 599 I N 0.646 121.241 120.570 0.042 0.000 2.267 599 I HA -0.498 3.672 4.170 -0.000 0.000 0.239 599 I C 2.615 178.485 176.117 -0.412 0.000 0.984 599 I CA 2.353 63.496 61.300 -0.261 0.000 1.272 599 I CB -1.271 36.725 38.000 -0.007 0.000 0.976 599 I HN 0.232 nan 8.210 nan 0.000 0.407 600 L N 0.179 121.250 121.223 -0.253 0.000 2.013 600 L HA -0.309 4.031 4.340 -0.000 0.000 0.212 600 L C 2.826 179.517 176.870 -0.299 0.000 1.073 600 L CA 2.039 56.727 54.840 -0.253 0.000 0.753 600 L CB -0.508 41.464 42.059 -0.146 0.000 0.890 600 L HN 0.459 nan 8.230 nan 0.000 0.432 601 S N -0.235 115.298 115.700 -0.278 0.000 2.426 601 S HA -0.229 4.241 4.470 -0.000 0.000 0.220 601 S C 1.963 176.336 174.600 -0.379 0.000 1.040 601 S CA 2.107 60.142 58.200 -0.276 0.000 1.094 601 S CB -0.729 62.326 63.200 -0.242 0.000 1.072 601 S HN 0.196 nan 8.310 nan 0.000 0.415 602 V N 3.014 122.574 119.914 -0.590 0.000 2.285 602 V HA -0.358 3.761 4.120 -0.000 0.000 0.260 602 V C 2.644 178.506 176.094 -0.387 0.000 1.089 602 V CA 2.790 64.722 62.300 -0.614 0.000 1.082 602 V CB -1.295 29.888 31.823 -1.067 0.000 0.681 602 V HN 0.659 nan 8.190 nan 0.000 0.452 603 K N 0.582 120.625 120.400 -0.595 0.000 1.968 603 K HA -0.236 4.084 4.320 -0.000 0.000 0.215 603 K C 2.350 178.785 176.600 -0.275 0.000 1.040 603 K CA 1.931 57.790 56.287 -0.713 0.000 0.959 603 K CB -0.398 31.537 32.500 -0.940 0.000 0.740 603 K HN 0.362 nan 8.250 nan 0.000 0.443 604 K N 0.783 121.037 120.400 -0.244 0.000 2.207 604 K HA -0.253 4.066 4.320 -0.000 0.000 0.208 604 K C 1.049 177.606 176.600 -0.073 0.000 1.046 604 K CA 2.119 58.332 56.287 -0.123 0.000 0.929 604 K CB -0.287 32.140 32.500 -0.121 0.000 0.720 604 K HN 0.206 nan 8.250 nan 0.000 0.463 605 N N -0.329 118.306 118.700 -0.109 0.000 2.441 605 N HA 0.014 4.754 4.740 -0.000 0.000 0.225 605 N C -1.336 174.075 175.510 -0.165 0.000 1.208 605 N CA 0.009 52.980 53.050 -0.132 0.000 0.847 605 N CB 0.043 38.411 38.487 -0.199 0.000 1.121 605 N HN 0.177 nan 8.380 nan 0.000 0.479 606 Y N -0.959 119.291 120.300 -0.083 0.000 2.576 606 Y HA 0.480 5.030 4.550 -0.000 0.000 0.346 606 Y C -0.252 175.668 175.900 0.033 0.000 1.018 606 Y CA -1.160 56.938 58.100 -0.003 0.000 1.050 606 Y CB 1.495 39.979 38.460 0.039 0.000 1.280 606 Y HN -0.156 nan 8.280 nan 0.000 0.474 607 R N 1.397 122.050 120.500 0.256 0.000 2.338 607 R HA 0.312 4.652 4.340 -0.000 0.000 0.317 607 R C 0.112 176.523 176.300 0.185 0.000 0.968 607 R CA -0.755 55.449 56.100 0.174 0.000 0.849 607 R CB 1.224 31.604 30.300 0.134 0.000 1.128 607 R HN 0.516 nan 8.270 nan 0.000 0.448 608 K N 2.053 122.533 120.400 0.135 0.000 2.504 608 K HA 0.048 4.367 4.320 -0.000 0.000 0.199 608 K C 0.001 176.659 176.600 0.096 0.000 1.028 608 K CA 0.346 56.701 56.287 0.113 0.000 1.164 608 K CB 0.150 32.700 32.500 0.084 0.000 0.877 608 K HN 0.575 nan 8.250 nan 0.000 0.508 609 N N -0.833 117.931 118.700 0.106 0.000 2.387 609 N HA -0.021 4.718 4.740 -0.000 0.000 0.176 609 N C 0.012 175.590 175.510 0.114 0.000 1.022 609 N CA -0.097 53.009 53.050 0.093 0.000 0.883 609 N CB 0.447 38.984 38.487 0.082 0.000 1.019 609 N HN -0.127 nan 8.380 nan 0.000 0.435 610 V N 1.292 121.297 119.914 0.151 0.000 2.924 610 V HA 0.194 4.314 4.120 -0.000 0.000 0.305 610 V C 0.761 176.958 176.094 0.172 0.000 1.073 610 V CA -0.066 62.349 62.300 0.192 0.000 1.098 610 V CB 1.309 33.297 31.823 0.275 0.000 1.000 610 V HN 0.251 nan 8.190 nan 0.000 0.484 611 A N 2.723 125.653 122.820 0.182 0.000 2.577 611 A HA 0.442 4.762 4.320 -0.000 0.000 0.280 611 A C 0.386 178.075 177.584 0.176 0.000 1.331 611 A CA 0.061 52.182 52.037 0.140 0.000 0.935 611 A CB -0.359 18.701 19.000 0.101 0.000 1.082 611 A HN 1.040 nan 8.150 nan 0.000 0.525 612 Y N -1.813 118.494 120.300 0.011 0.000 3.078 612 Y HA 0.087 4.637 4.550 -0.000 0.000 0.146 612 Y C 0.066 175.856 175.900 -0.182 0.000 0.993 612 Y CA 0.063 58.073 58.100 -0.149 0.000 1.845 612 Y CB -0.025 38.263 38.460 -0.288 0.000 1.319 612 Y HN 0.289 nan 8.280 nan 0.000 0.262 613 H N 3.203 122.305 119.070 0.055 0.000 4.313 613 H HA 0.218 4.773 4.556 -0.000 0.000 0.194 613 H C -0.720 174.709 175.328 0.167 0.000 1.339 613 H CA 0.508 56.570 56.048 0.023 0.000 1.317 613 H CB -1.163 28.676 29.762 0.129 0.000 1.521 613 H HN 0.307 nan 8.280 nan 0.000 0.809 614 N N -1.600 117.170 118.700 0.116 0.000 2.525 614 N HA -0.016 4.724 4.740 -0.000 0.000 0.288 614 N C 0.947 176.480 175.510 0.039 0.000 1.242 614 N CA -1.154 52.003 53.050 0.178 0.000 0.905 614 N CB 0.326 38.868 38.487 0.092 0.000 1.258 614 N HN 0.422 nan 8.380 nan 0.000 0.551 615 W N 0.417 121.548 121.300 -0.281 0.000 2.290 615 W HA -0.275 4.384 4.660 -0.000 0.000 0.311 615 W C 0.498 176.809 176.519 -0.347 0.000 1.238 615 W CA 0.923 57.872 57.345 -0.660 0.000 1.255 615 W CB 0.084 29.293 29.460 -0.418 0.000 1.145 615 W HN 0.320 nan 8.180 nan 0.000 0.506 616 R N -0.089 120.125 120.500 -0.476 0.000 2.377 616 R HA -0.157 4.182 4.340 -0.000 0.000 0.207 616 R C 1.533 177.622 176.300 -0.352 0.000 1.075 616 R CA 1.592 57.378 56.100 -0.523 0.000 1.035 616 R CB -1.437 28.689 30.300 -0.290 0.000 0.857 616 R HN 0.517 nan 8.270 nan 0.000 0.475 617 H N 0.136 118.957 119.070 -0.414 0.000 2.418 617 H HA 0.254 4.810 4.556 -0.000 0.000 0.300 617 H C 1.714 176.928 175.328 -0.191 0.000 1.041 617 H CA 1.226 57.033 56.048 -0.401 0.000 1.364 617 H CB 0.140 29.564 29.762 -0.564 0.000 1.439 617 H HN 0.076 nan 8.280 nan 0.000 0.540 618 A N 0.584 123.304 122.820 -0.166 0.000 1.858 618 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 618 A C 2.273 179.779 177.584 -0.131 0.000 1.190 618 A CA 1.509 53.550 52.037 0.007 0.000 0.617 618 A CB -1.339 17.822 19.000 0.269 0.000 0.827 618 A HN 0.491 nan 8.150 nan 0.000 0.443 619 F N 1.479 121.015 119.950 -0.689 0.000 2.043 619 F HA -0.237 4.289 4.527 -0.000 0.000 0.297 619 F C 1.969 177.561 175.800 -0.346 0.000 1.121 619 F CA 2.153 59.740 58.000 -0.687 0.000 1.199 619 F CB -0.704 37.542 39.000 -1.257 0.000 0.968 619 F HN 0.315 nan 8.300 nan 0.000 0.478 620 N N -1.104 117.395 118.700 -0.335 0.000 2.585 620 N HA -0.114 4.626 4.740 -0.000 0.000 0.188 620 N C 0.916 176.246 175.510 -0.301 0.000 1.102 620 N CA 1.137 54.010 53.050 -0.295 0.000 0.920 620 N CB -0.041 38.326 38.487 -0.200 0.000 0.963 620 N HN 0.351 nan 8.380 nan 0.000 0.447 621 T N -0.883 113.450 114.554 -0.367 0.000 2.990 621 T HA 0.199 4.549 4.350 -0.000 0.000 0.249 621 T C 1.867 176.410 174.700 -0.261 0.000 1.039 621 T CA 0.052 61.923 62.100 -0.381 0.000 1.036 621 T CB 0.408 68.862 68.868 -0.690 0.000 0.994 621 T HN 0.187 nan 8.240 nan 0.000 0.489 622 A N 1.421 124.115 122.820 -0.209 0.000 1.898 622 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 622 A C 2.271 179.760 177.584 -0.158 0.000 1.183 622 A CA 0.909 52.873 52.037 -0.121 0.000 0.622 622 A CB -0.476 18.508 19.000 -0.025 0.000 0.824 622 A HN 0.311 nan 8.150 nan 0.000 0.444 623 Q N -0.081 119.548 119.800 -0.285 0.000 1.891 623 Q HA -0.254 4.086 4.340 -0.000 0.000 0.214 623 Q C 2.263 178.180 176.000 -0.139 0.000 0.995 623 Q CA 2.224 57.868 55.803 -0.264 0.000 0.866 623 Q CB -1.002 27.554 28.738 -0.303 0.000 0.931 623 Q HN 0.623 nan 8.270 nan 0.000 0.422 624 C N 0.755 119.963 119.300 -0.153 0.000 2.389 624 C HA -0.203 4.257 4.460 -0.000 0.000 0.294 624 C C 2.759 177.655 174.990 -0.157 0.000 1.318 624 C CA 1.450 60.374 59.018 -0.157 0.000 1.822 624 C CB -1.166 26.505 27.740 -0.116 0.000 1.938 624 C HN 0.662 nan 8.230 nan 0.000 0.531 625 M N -0.675 118.850 119.600 -0.125 0.000 2.299 625 M HA 0.143 4.623 4.480 -0.000 0.000 0.264 625 M C 1.648 177.899 176.300 -0.081 0.000 1.095 625 M CA 1.633 56.870 55.300 -0.104 0.000 1.165 625 M CB -1.181 31.363 32.600 -0.093 0.000 1.349 625 M HN 0.352 nan 8.290 nan 0.000 0.446 626 F N 0.547 120.377 119.950 -0.201 0.000 2.408 626 F HA 0.054 4.581 4.527 -0.000 0.000 0.300 626 F C 1.693 177.372 175.800 -0.202 0.000 1.090 626 F CA 1.333 59.218 58.000 -0.191 0.000 1.427 626 F CB -0.101 38.773 39.000 -0.209 0.000 1.070 626 F HN 0.237 nan 8.300 nan 0.000 0.549 627 A N -0.614 122.084 122.820 -0.204 0.000 2.035 627 A HA 0.415 4.735 4.320 -0.000 0.000 0.208 627 A C 2.083 179.410 177.584 -0.427 0.000 1.206 627 A CA 0.532 52.360 52.037 -0.348 0.000 0.773 627 A CB -0.926 17.817 19.000 -0.428 0.000 0.878 627 A HN 0.281 nan 8.150 nan 0.000 0.469 628 A N -0.791 121.809 122.820 -0.365 0.000 2.206 628 A HA 0.245 4.564 4.320 -0.000 0.000 0.211 628 A C 1.855 179.385 177.584 -0.091 0.000 1.158 628 A CA 1.066 52.982 52.037 -0.201 0.000 0.761 628 A CB -0.332 18.609 19.000 -0.098 0.000 0.801 628 A HN 0.408 nan 8.150 nan 0.000 0.473 629 L N -1.060 120.062 121.223 -0.168 0.000 2.084 629 L HA 0.075 4.414 4.340 -0.000 0.000 0.202 629 L C 1.938 178.705 176.870 -0.172 0.000 1.074 629 L CA 1.588 56.337 54.840 -0.153 0.000 0.757 629 L CB -0.262 41.653 42.059 -0.241 0.000 0.918 629 L HN 0.083 nan 8.230 nan 0.000 0.444 630 K N -0.391 119.845 120.400 -0.273 0.000 2.558 630 K HA 0.234 4.554 4.320 -0.000 0.000 0.191 630 K C 1.815 178.360 176.600 -0.092 0.000 1.085 630 K CA 0.884 57.039 56.287 -0.221 0.000 1.163 630 K CB -1.354 30.948 32.500 -0.332 0.000 1.559 630 K HN 0.098 nan 8.250 nan 0.000 0.466 631 A N 0.963 123.750 122.820 -0.055 0.000 2.322 631 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 631 A C 1.653 179.354 177.584 0.194 0.000 1.201 631 A CA 2.143 54.236 52.037 0.094 0.000 0.685 631 A CB -1.168 17.955 19.000 0.204 0.000 0.785 631 A HN 0.546 nan 8.150 nan 0.000 0.500 632 G N -2.394 106.468 108.800 0.104 0.000 3.324 632 G HA2 0.287 4.246 3.960 -0.000 0.000 0.251 632 G HA3 0.287 4.246 3.960 -0.000 0.000 0.251 632 G C 0.583 175.542 174.900 0.099 0.000 1.072 632 G CA 0.197 45.396 45.100 0.165 0.000 0.787 632 G HN 0.287 nan 8.290 nan 0.000 0.537 633 K N 0.165 120.594 120.400 0.049 0.000 2.975 633 K HA -0.166 4.154 4.320 -0.000 0.000 0.257 633 K C 0.996 177.618 176.600 0.037 0.000 1.005 633 K CA 0.489 56.794 56.287 0.028 0.000 0.738 633 K CB -1.048 31.471 32.500 0.032 0.000 1.236 633 K HN 0.352 nan 8.250 nan 0.000 0.483 634 I N -0.119 120.480 120.570 0.047 0.000 3.081 634 I HA -0.125 4.045 4.170 -0.000 0.000 0.274 634 I C 2.637 178.791 176.117 0.062 0.000 1.178 634 I CA 0.793 62.147 61.300 0.089 0.000 1.460 634 I CB -0.432 37.666 38.000 0.162 0.000 1.137 634 I HN 0.358 nan 8.210 nan 0.000 0.443 635 Q N 2.140 121.946 119.800 0.009 0.000 2.112 635 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 635 Q C 1.564 177.565 176.000 0.003 0.000 0.987 635 Q CA 2.375 58.171 55.803 -0.011 0.000 0.858 635 Q CB -0.305 28.391 28.738 -0.070 0.000 0.905 635 Q HN 0.716 nan 8.270 nan 0.000 0.420 636 N N -0.704 117.994 118.700 -0.004 0.000 2.651 636 N HA -0.148 4.592 4.740 -0.000 0.000 0.193 636 N C 0.639 176.149 175.510 -0.000 0.000 1.149 636 N CA 0.569 53.616 53.050 -0.004 0.000 0.933 636 N CB 0.009 38.491 38.487 -0.007 0.000 0.974 636 N HN 0.226 nan 8.380 nan 0.000 0.448 637 K N 0.096 120.501 120.400 0.009 0.000 2.374 637 K HA 0.305 4.625 4.320 -0.000 0.000 0.202 637 K C -0.188 176.428 176.600 0.025 0.000 1.040 637 K CA -0.024 56.258 56.287 -0.008 0.000 1.085 637 K CB 0.740 33.202 32.500 -0.063 0.000 0.873 637 K HN 0.150 nan 8.250 nan 0.000 0.539 638 L N 0.283 121.538 121.223 0.053 0.000 2.309 638 L HA 0.378 4.718 4.340 -0.000 0.000 0.261 638 L C 0.659 177.562 176.870 0.055 0.000 1.021 638 L CA -1.154 53.732 54.840 0.077 0.000 0.823 638 L CB 1.653 43.777 42.059 0.108 0.000 1.366 638 L HN -0.037 nan 8.230 nan 0.000 0.423 639 T N -4.157 110.434 114.554 0.063 0.000 2.729 639 T HA 0.103 4.453 4.350 -0.000 0.000 0.298 639 T C 0.466 175.212 174.700 0.078 0.000 1.013 639 T CA -0.249 61.889 62.100 0.063 0.000 0.957 639 T CB 0.809 69.718 68.868 0.068 0.000 1.130 639 T HN 0.556 nan 8.240 nan 0.000 0.526 640 D N -0.511 119.952 120.400 0.104 0.000 2.289 640 D HA 0.151 4.791 4.640 -0.000 0.000 0.207 640 D C 1.985 178.442 176.300 0.261 0.000 0.966 640 D CA 0.399 54.491 54.000 0.154 0.000 0.868 640 D CB -0.209 40.667 40.800 0.127 0.000 0.943 640 D HN 0.453 nan 8.370 nan 0.000 0.514 641 L N 0.733 122.070 121.223 0.190 0.000 1.961 641 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 641 L C 1.993 178.894 176.870 0.051 0.000 1.075 641 L CA 1.106 56.006 54.840 0.099 0.000 0.749 641 L CB -0.523 41.569 42.059 0.054 0.000 0.890 641 L HN -0.017 nan 8.230 nan 0.000 0.433 642 E N 0.140 120.372 120.200 0.054 0.000 2.448 642 E HA -0.216 4.134 4.350 -0.000 0.000 0.203 642 E C 1.923 178.546 176.600 0.039 0.000 1.046 642 E CA 0.920 57.346 56.400 0.044 0.000 0.871 642 E CB -0.208 29.532 29.700 0.067 0.000 0.790 642 E HN 0.581 nan 8.360 nan 0.000 0.545 643 I N -0.009 120.593 120.570 0.053 0.000 3.035 643 I HA -0.106 4.063 4.170 -0.000 0.000 0.271 643 I C 1.929 178.054 176.117 0.013 0.000 1.190 643 I CA 0.062 61.382 61.300 0.033 0.000 1.472 643 I CB 0.248 38.273 38.000 0.043 0.000 1.116 643 I HN 0.108 nan 8.210 nan 0.000 0.443 644 L N 0.898 122.146 121.223 0.040 0.000 2.162 644 L HA 0.135 4.475 4.340 -0.000 0.000 0.205 644 L C 2.488 179.324 176.870 -0.057 0.000 1.086 644 L CA 1.722 56.559 54.840 -0.006 0.000 0.778 644 L CB -0.666 41.363 42.059 -0.049 0.000 0.928 644 L HN 0.134 nan 8.230 nan 0.000 0.446 645 A N -0.067 122.727 122.820 -0.044 0.000 1.851 645 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 645 A C 2.128 179.710 177.584 -0.002 0.000 1.195 645 A CA 2.001 54.023 52.037 -0.025 0.000 0.622 645 A CB -1.018 17.973 19.000 -0.014 0.000 0.831 645 A HN 0.393 nan 8.150 nan 0.000 0.444 646 L N -0.749 120.467 121.223 -0.012 0.000 2.079 646 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 646 L C 2.551 179.406 176.870 -0.026 0.000 1.081 646 L CA 1.580 56.409 54.840 -0.019 0.000 0.752 646 L CB -1.267 40.772 42.059 -0.034 0.000 0.896 646 L HN 0.490 nan 8.230 nan 0.000 0.433 647 L N -0.582 120.596 121.223 -0.075 0.000 1.993 647 L HA -0.189 4.151 4.340 -0.000 0.000 0.206 647 L C 2.576 179.448 176.870 0.002 0.000 1.074 647 L CA 1.118 55.872 54.840 -0.144 0.000 0.746 647 L CB -0.066 41.717 42.059 -0.460 0.000 0.896 647 L HN 0.075 nan 8.230 nan 0.000 0.435 648 I N -0.018 120.562 120.570 0.016 0.000 2.118 648 I HA -0.375 3.795 4.170 -0.000 0.000 0.241 648 I C 2.721 179.018 176.117 0.300 0.000 1.070 648 I CA 1.354 62.786 61.300 0.222 0.000 1.327 648 I CB -0.642 37.393 38.000 0.058 0.000 1.034 648 I HN 0.379 nan 8.210 nan 0.000 0.405 649 A N 0.971 123.895 122.820 0.173 0.000 1.827 649 A HA -0.253 4.067 4.320 -0.000 0.000 0.215 649 A C 2.581 180.288 177.584 0.205 0.000 1.212 649 A CA 2.344 54.491 52.037 0.183 0.000 0.624 649 A CB -1.368 17.701 19.000 0.116 0.000 0.853 649 A HN 0.447 nan 8.150 nan 0.000 0.450 650 A N -0.717 122.180 122.820 0.129 0.000 2.038 650 A HA -0.197 4.123 4.320 -0.000 0.000 0.224 650 A C 1.780 179.487 177.584 0.203 0.000 1.190 650 A CA 1.956 54.048 52.037 0.091 0.000 0.668 650 A CB -0.871 18.121 19.000 -0.013 0.000 0.820 650 A HN 0.554 nan 8.150 nan 0.000 0.474 651 L N -0.692 120.707 121.223 0.293 0.000 2.715 651 L HA 0.140 4.480 4.340 -0.000 0.000 0.238 651 L C 0.647 177.748 176.870 0.385 0.000 1.212 651 L CA 0.295 55.369 54.840 0.390 0.000 1.017 651 L CB 0.089 42.430 42.059 0.470 0.000 1.269 651 L HN 0.288 nan 8.230 nan 0.000 0.452 652 S N -3.010 112.907 115.700 0.363 0.000 2.702 652 S HA -0.009 4.461 4.470 -0.000 0.000 0.257 652 S C 1.498 176.163 174.600 0.108 0.000 0.981 652 S CA -0.467 57.871 58.200 0.230 0.000 1.414 652 S CB -0.094 63.219 63.200 0.189 0.000 1.239 652 S HN 0.567 nan 8.310 nan 0.000 0.676 653 H N 1.761 120.881 119.070 0.082 0.000 2.496 653 H HA 0.002 4.558 4.556 -0.000 0.000 0.296 653 H C -0.437 174.838 175.328 -0.088 0.000 1.107 653 H CA 1.537 57.616 56.048 0.051 0.000 1.263 653 H CB -0.122 29.674 29.762 0.056 0.000 1.369 653 H HN 0.228 nan 8.280 nan 0.000 0.541 654 D N 0.010 119.806 120.400 -1.007 0.000 2.865 654 D HA 0.158 4.798 4.640 -0.000 0.000 0.347 654 D C 1.666 177.325 176.300 -1.069 0.000 1.498 654 D CA -0.283 52.867 54.000 -1.416 0.000 0.787 654 D CB 0.158 40.500 40.800 -0.763 0.000 1.190 654 D HN 0.195 nan 8.370 nan 0.000 0.445 655 L N 0.093 120.842 121.223 -0.789 0.000 2.054 655 L HA -0.217 4.122 4.340 -0.000 0.000 0.220 655 L C 0.810 177.335 176.870 -0.575 0.000 1.081 655 L CA 1.729 56.213 54.840 -0.593 0.000 0.780 655 L CB 0.202 42.057 42.059 -0.340 0.000 0.893 655 L HN -0.014 nan 8.230 nan 0.000 0.438 656 D N -2.118 118.181 120.400 -0.169 0.000 2.739 656 D HA 0.146 4.786 4.640 -0.000 0.000 0.335 656 D C -0.504 175.918 176.300 0.203 0.000 1.216 656 D CA -0.381 53.567 54.000 -0.086 0.000 0.808 656 D CB 0.133 40.830 40.800 -0.170 0.000 1.121 656 D HN 0.076 nan 8.370 nan 0.000 0.499 657 H N 0.515 119.658 119.070 0.121 0.000 2.615 657 H HA 0.408 4.964 4.556 -0.000 0.000 0.363 657 H C 0.858 176.257 175.328 0.119 0.000 1.148 657 H CA 0.233 56.383 56.048 0.171 0.000 1.401 657 H CB 1.053 30.894 29.762 0.133 0.000 1.461 657 H HN -0.048 nan 8.280 nan 0.000 0.588 658 R N 1.037 121.465 120.500 -0.120 0.000 2.517 658 R HA 0.240 4.580 4.340 -0.000 0.000 0.265 658 R C 0.292 176.566 176.300 -0.044 0.000 0.921 658 R CA 0.451 56.528 56.100 -0.039 0.000 1.054 658 R CB 0.550 30.817 30.300 -0.056 0.000 1.340 658 R HN 0.927 nan 8.270 nan 0.000 0.551 659 G N 0.299 109.003 108.800 -0.160 0.000 2.181 659 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.152 659 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.152 659 G C -0.681 174.153 174.900 -0.111 0.000 1.026 659 G CA -0.069 45.021 45.100 -0.017 0.000 0.699 659 G HN 0.026 nan 8.290 nan 0.000 0.497 660 V N 1.893 121.632 119.914 -0.292 0.000 2.305 660 V HA 0.484 4.604 4.120 -0.000 0.000 0.275 660 V C -0.189 175.798 176.094 -0.179 0.000 1.020 660 V CA -1.125 61.053 62.300 -0.204 0.000 0.811 660 V CB 0.809 32.518 31.823 -0.190 0.000 1.031 660 V HN 0.425 nan 8.190 nan 0.000 0.439 661 N N 3.538 122.169 118.700 -0.114 0.000 2.989 661 N HA 0.554 5.294 4.740 -0.000 0.000 0.338 661 N C -0.354 175.086 175.510 -0.116 0.000 1.369 661 N CA -0.823 52.191 53.050 -0.060 0.000 0.794 661 N CB 1.157 39.636 38.487 -0.013 0.000 1.359 661 N HN 0.544 nan 8.380 nan 0.000 0.609 662 N N -1.291 117.353 118.700 -0.093 0.000 3.470 662 N HA 0.415 5.155 4.740 -0.000 0.000 0.361 662 N C 0.076 175.522 175.510 -0.106 0.000 1.536 662 N CA -0.433 52.574 53.050 -0.071 0.000 0.642 662 N CB 1.016 39.511 38.487 0.013 0.000 2.002 662 N HN 0.596 nan 8.380 nan 0.000 0.620 663 S N -1.802 113.889 115.700 -0.015 0.000 2.298 663 S HA 0.243 4.713 4.470 -0.000 0.000 0.249 663 S C -0.955 173.489 174.600 -0.260 0.000 0.952 663 S CA -0.410 57.743 58.200 -0.079 0.000 1.557 663 S CB 0.112 63.320 63.200 0.014 0.000 1.218 663 S HN 0.563 nan 8.310 nan 0.000 0.613 677 C N 4.773 123.541 119.300 -0.886 0.000 3.491 677 C HA 0.249 4.709 4.460 -0.000 0.000 0.298 677 C C 0.478 174.528 174.990 -1.567 0.000 1.424 677 C CA 0.627 58.961 59.018 -1.140 0.000 1.772 677 C CB -0.809 26.673 27.740 -0.430 0.000 2.447 677 C HN 1.011 nan 8.230 nan 0.000 0.670 678 H N -0.378 118.034 119.070 -1.096 0.000 3.237 678 H HA -0.176 4.380 4.556 -0.000 0.000 0.231 678 H C 0.681 175.978 175.328 -0.052 0.000 1.148 678 H CA 0.953 56.632 56.048 -0.615 0.000 1.155 678 H CB -2.357 27.159 29.762 -0.409 0.000 1.210 678 H HN 0.548 nan 8.280 nan 0.000 0.317 679 S N -0.755 114.931 115.700 -0.023 0.000 3.968 679 S HA -0.154 4.316 4.470 -0.000 0.000 0.373 679 S C 1.411 176.178 174.600 0.278 0.000 0.974 679 S CA 0.547 58.835 58.200 0.147 0.000 1.124 679 S CB -1.344 61.978 63.200 0.203 0.000 0.862 679 S HN 0.411 nan 8.310 nan 0.000 0.492 680 I N 0.245 120.879 120.570 0.107 0.000 2.141 680 I HA -0.088 4.082 4.170 -0.000 0.000 0.236 680 I C 2.554 178.727 176.117 0.093 0.000 1.071 680 I CA 1.854 63.215 61.300 0.101 0.000 1.345 680 I CB -1.161 36.825 38.000 -0.024 0.000 1.066 680 I HN 0.578 nan 8.210 nan 0.000 0.406 681 M N 1.595 121.190 119.600 -0.008 0.000 2.192 681 M HA -0.229 4.251 4.480 -0.000 0.000 0.259 681 M C 1.953 178.048 176.300 -0.342 0.000 1.071 681 M CA 1.693 56.907 55.300 -0.143 0.000 1.082 681 M CB -0.492 32.060 32.600 -0.079 0.000 1.373 681 M HN 0.244 nan 8.290 nan 0.000 0.408 682 E N -1.681 118.488 120.200 -0.051 0.000 2.152 682 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 682 E C 1.829 178.462 176.600 0.054 0.000 0.983 682 E CA 1.504 57.928 56.400 0.040 0.000 0.818 682 E CB -0.877 28.862 29.700 0.065 0.000 0.758 682 E HN 0.671 nan 8.360 nan 0.000 0.467 683 H N -0.403 118.720 119.070 0.087 0.000 2.470 683 H HA -0.025 4.531 4.556 -0.000 0.000 0.289 683 H C 1.959 177.400 175.328 0.187 0.000 1.033 683 H CA 1.288 57.438 56.048 0.169 0.000 1.331 683 H CB -0.190 29.647 29.762 0.126 0.000 1.414 683 H HN 0.237 nan 8.280 nan 0.000 0.545 684 H N -0.238 118.887 119.070 0.090 0.000 2.495 684 H HA -0.049 4.507 4.556 -0.000 0.000 0.287 684 H C 1.520 176.888 175.328 0.066 0.000 1.033 684 H CA 1.507 57.566 56.048 0.019 0.000 1.307 684 H CB -0.045 29.664 29.762 -0.088 0.000 1.401 684 H HN 0.561 nan 8.280 nan 0.000 0.555 685 H N -1.972 117.083 119.070 -0.026 0.000 2.306 685 H HA -0.024 4.532 4.556 -0.000 0.000 0.307 685 H C 1.715 177.040 175.328 -0.005 0.000 1.061 685 H CA 0.810 56.793 56.048 -0.108 0.000 1.359 685 H CB -0.105 29.649 29.762 -0.013 0.000 1.407 685 H HN 0.288 nan 8.280 nan 0.000 0.517 686 F N 2.345 122.360 119.950 0.109 0.000 2.069 686 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 686 F C 1.513 177.361 175.800 0.079 0.000 1.113 686 F CA 1.834 59.880 58.000 0.075 0.000 1.214 686 F CB -0.440 38.584 39.000 0.040 0.000 0.978 686 F HN 0.061 nan 8.300 nan 0.000 0.474 687 D N -0.480 119.968 120.400 0.079 0.000 2.228 687 D HA -0.221 4.419 4.640 -0.000 0.000 0.203 687 D C 2.054 178.309 176.300 -0.075 0.000 0.988 687 D CA 1.344 55.349 54.000 0.008 0.000 0.864 687 D CB -0.243 40.658 40.800 0.168 0.000 0.928 687 D HN 0.363 nan 8.370 nan 0.000 0.469 688 Q N -0.876 118.872 119.800 -0.088 0.000 2.250 688 Q HA 0.072 4.412 4.340 -0.000 0.000 0.200 688 Q C 1.865 177.776 176.000 -0.147 0.000 0.941 688 Q CA 0.431 56.161 55.803 -0.122 0.000 0.872 688 Q CB -0.337 28.273 28.738 -0.214 0.000 0.965 688 Q HN 0.333 nan 8.270 nan 0.000 0.480 689 C N -0.533 118.663 119.300 -0.174 0.000 2.442 689 C HA -0.099 4.360 4.460 -0.000 0.000 0.279 689 C C 2.432 177.309 174.990 -0.188 0.000 1.237 689 C CA 1.003 59.937 59.018 -0.140 0.000 1.722 689 C CB -1.066 26.607 27.740 -0.112 0.000 2.056 689 C HN 0.625 nan 8.230 nan 0.000 0.469 690 L N 0.919 121.873 121.223 -0.448 0.000 2.012 690 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 690 L C 2.485 179.286 176.870 -0.115 0.000 1.073 690 L CA 2.244 56.883 54.840 -0.335 0.000 0.748 690 L CB -0.845 40.894 42.059 -0.533 0.000 0.891 690 L HN 0.399 nan 8.230 nan 0.000 0.431 691 M N -0.947 118.585 119.600 -0.113 0.000 2.128 691 M HA -0.299 4.181 4.480 -0.000 0.000 0.253 691 M C 2.059 178.350 176.300 -0.015 0.000 1.079 691 M CA 2.021 57.294 55.300 -0.046 0.000 1.082 691 M CB -0.417 32.156 32.600 -0.046 0.000 1.335 691 M HN 0.264 nan 8.290 nan 0.000 0.401 692 I N 0.330 120.891 120.570 -0.015 0.000 2.146 692 I HA -0.280 3.890 4.170 -0.000 0.000 0.231 692 I C 2.508 178.708 176.117 0.138 0.000 1.063 692 I CA 1.025 62.347 61.300 0.036 0.000 1.340 692 I CB -1.663 36.340 38.000 0.004 0.000 1.100 692 I HN 0.352 nan 8.210 nan 0.000 0.403 693 L N 0.852 122.209 121.223 0.223 0.000 2.232 693 L HA -0.332 4.007 4.340 -0.000 0.000 0.219 693 L C 2.079 179.053 176.870 0.174 0.000 1.086 693 L CA 1.794 56.767 54.840 0.222 0.000 0.789 693 L CB -0.921 41.215 42.059 0.129 0.000 0.890 693 L HN 0.421 nan 8.230 nan 0.000 0.441 694 N N -0.919 117.862 118.700 0.135 0.000 2.290 694 N HA -0.034 4.706 4.740 -0.000 0.000 0.179 694 N C 0.633 176.188 175.510 0.075 0.000 1.016 694 N CA 0.457 53.570 53.050 0.105 0.000 0.871 694 N CB -0.112 38.417 38.487 0.070 0.000 0.987 694 N HN 0.149 nan 8.380 nan 0.000 0.431 695 S N 2.321 118.062 115.700 0.068 0.000 2.558 695 S HA -0.029 4.441 4.470 -0.000 0.000 0.297 695 S C -2.371 172.262 174.600 0.055 0.000 1.283 695 S CA -0.381 57.849 58.200 0.049 0.000 1.044 695 S CB 0.013 63.239 63.200 0.043 0.000 0.789 695 S HN 0.250 nan 8.310 nan 0.000 0.500 696 P HA 0.263 nan 4.420 nan 0.000 0.280 696 P C 0.822 178.144 177.300 0.036 0.000 1.244 696 P CA 0.291 63.411 63.100 0.032 0.000 0.784 696 P CB 0.763 32.475 31.700 0.019 0.000 0.913 697 G N 3.579 112.402 108.800 0.039 0.000 2.179 697 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.260 697 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.260 697 G C 0.410 175.347 174.900 0.061 0.000 0.977 697 G CA -0.085 45.038 45.100 0.040 0.000 0.641 697 G HN 0.648 nan 8.290 nan 0.000 0.533 698 N N 0.208 118.964 118.700 0.093 0.000 2.377 698 N HA 0.121 4.861 4.740 -0.000 0.000 0.259 698 N C -0.104 175.525 175.510 0.197 0.000 1.332 698 N CA -0.168 52.992 53.050 0.183 0.000 0.877 698 N CB 0.635 39.245 38.487 0.206 0.000 1.299 698 N HN 0.534 nan 8.380 nan 0.000 0.501 699 Q N 1.541 121.393 119.800 0.088 0.000 2.571 699 Q HA 0.291 4.631 4.340 -0.000 0.000 0.222 699 Q C 1.509 177.487 176.000 -0.036 0.000 1.167 699 Q CA -0.213 55.620 55.803 0.051 0.000 0.966 699 Q CB 0.623 29.402 28.738 0.068 0.000 1.274 699 Q HN 0.462 nan 8.270 nan 0.000 0.552 700 I N -1.511 118.950 120.570 -0.182 0.000 3.444 700 I HA -0.056 4.114 4.170 -0.000 0.000 0.287 700 I C 0.515 176.526 176.117 -0.177 0.000 1.302 700 I CA 0.774 61.913 61.300 -0.268 0.000 1.368 700 I CB 0.159 37.792 38.000 -0.611 0.000 1.048 700 I HN 0.424 nan 8.210 nan 0.000 0.487 701 L N 0.912 122.073 121.223 -0.104 0.000 2.664 701 L HA 0.185 4.524 4.340 -0.000 0.000 0.233 701 L C 1.527 178.444 176.870 0.077 0.000 1.113 701 L CA 0.097 54.897 54.840 -0.068 0.000 0.896 701 L CB 0.305 42.263 42.059 -0.168 0.000 1.163 701 L HN 0.263 nan 8.230 nan 0.000 0.497 702 S N -0.055 115.691 115.700 0.076 0.000 4.053 702 S HA 0.326 4.796 4.470 -0.000 0.000 0.184 702 S C 1.017 175.652 174.600 0.058 0.000 1.324 702 S CA 0.236 58.482 58.200 0.075 0.000 0.956 702 S CB -0.296 62.935 63.200 0.052 0.000 1.503 702 S HN 0.384 nan 8.310 nan 0.000 0.440 703 G N 0.721 109.562 108.800 0.068 0.000 3.462 703 G HA2 0.207 4.167 3.960 -0.000 0.000 0.168 703 G HA3 0.207 4.167 3.960 -0.000 0.000 0.168 703 G C 0.075 175.031 174.900 0.093 0.000 1.220 703 G CA -0.420 44.728 45.100 0.080 0.000 0.862 703 G HN 0.478 nan 8.290 nan 0.000 0.812 704 L N 1.097 122.362 121.223 0.070 0.000 2.600 704 L HA 0.634 4.973 4.340 -0.000 0.000 0.221 704 L C 0.628 177.545 176.870 0.079 0.000 1.197 704 L CA -0.486 54.388 54.840 0.057 0.000 0.838 704 L CB 1.059 43.107 42.059 -0.018 0.000 1.474 704 L HN 0.043 nan 8.230 nan 0.000 0.514 705 S N -1.031 114.714 115.700 0.076 0.000 2.739 705 S HA 0.422 4.892 4.470 -0.000 0.000 0.306 705 S C 1.181 175.826 174.600 0.076 0.000 1.115 705 S CA -0.735 57.505 58.200 0.065 0.000 0.985 705 S CB 1.768 65.002 63.200 0.058 0.000 1.133 705 S HN 0.421 nan 8.310 nan 0.000 0.541 706 I N 1.702 122.300 120.570 0.048 0.000 2.113 706 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 706 I C 2.360 178.523 176.117 0.077 0.000 1.064 706 I CA 1.930 63.256 61.300 0.044 0.000 1.320 706 I CB -0.500 37.511 38.000 0.019 0.000 1.028 706 I HN 0.812 nan 8.210 nan 0.000 0.406 707 E N 0.364 120.602 120.200 0.062 0.000 2.511 707 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 707 E C 1.389 178.027 176.600 0.063 0.000 1.066 707 E CA 0.440 56.877 56.400 0.061 0.000 0.871 707 E CB -0.026 29.702 29.700 0.047 0.000 0.863 707 E HN 0.533 nan 8.360 nan 0.000 0.520 708 E N 0.672 120.914 120.200 0.071 0.000 2.065 708 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 708 E C 1.700 178.318 176.600 0.030 0.000 0.960 708 E CA 0.601 57.023 56.400 0.035 0.000 0.824 708 E CB -0.707 29.008 29.700 0.026 0.000 0.793 708 E HN 0.382 nan 8.360 nan 0.000 0.459 709 Y N 2.639 122.911 120.300 -0.047 0.000 2.315 709 Y HA -0.233 4.317 4.550 -0.000 0.000 0.288 709 Y C 2.430 178.329 175.900 -0.003 0.000 1.154 709 Y CA 1.846 59.922 58.100 -0.039 0.000 1.229 709 Y CB 0.243 38.688 38.460 -0.024 0.000 0.980 709 Y HN -0.041 nan 8.280 nan 0.000 0.540 710 K N -0.577 119.962 120.400 0.232 0.000 1.995 710 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 710 K C 1.888 178.536 176.600 0.080 0.000 1.041 710 K CA 1.858 58.249 56.287 0.173 0.000 0.942 710 K CB -0.520 32.053 32.500 0.122 0.000 0.731 710 K HN 0.161 nan 8.250 nan 0.000 0.439 711 T N 0.960 115.544 114.554 0.050 0.000 2.760 711 T HA -0.136 4.213 4.350 -0.000 0.000 0.269 711 T C 1.656 176.355 174.700 -0.002 0.000 1.047 711 T CA 2.087 64.201 62.100 0.024 0.000 1.139 711 T CB -0.386 68.495 68.868 0.021 0.000 0.855 711 T HN 0.438 nan 8.240 nan 0.000 0.471 712 T N 1.658 116.188 114.554 -0.040 0.000 3.014 712 T HA 0.223 4.573 4.350 -0.000 0.000 0.263 712 T C 1.860 176.528 174.700 -0.053 0.000 1.078 712 T CA 0.374 62.424 62.100 -0.083 0.000 1.135 712 T CB -0.070 68.683 68.868 -0.191 0.000 0.895 712 T HN 0.274 nan 8.240 nan 0.000 0.480 713 L N 0.530 121.739 121.223 -0.024 0.000 2.313 713 L HA 0.142 4.482 4.340 -0.000 0.000 0.214 713 L C 2.501 179.397 176.870 0.043 0.000 1.119 713 L CA 1.020 55.911 54.840 0.085 0.000 0.809 713 L CB -0.466 41.710 42.059 0.195 0.000 0.933 713 L HN 0.218 nan 8.230 nan 0.000 0.449 714 K N 0.781 121.188 120.400 0.013 0.000 2.155 714 K HA -0.082 4.238 4.320 -0.000 0.000 0.203 714 K C 1.983 178.557 176.600 -0.042 0.000 1.052 714 K CA 0.926 57.199 56.287 -0.024 0.000 0.948 714 K CB 0.152 32.655 32.500 0.004 0.000 0.728 714 K HN 0.233 nan 8.250 nan 0.000 0.448 715 I N 0.146 120.706 120.570 -0.018 0.000 2.270 715 I HA -0.197 3.973 4.170 -0.000 0.000 0.239 715 I C 2.078 178.189 176.117 -0.009 0.000 1.080 715 I CA 0.704 61.997 61.300 -0.011 0.000 1.383 715 I CB -0.353 37.647 38.000 -0.000 0.000 1.097 715 I HN 0.033 nan 8.210 nan 0.000 0.420 716 I N 1.242 121.827 120.570 0.026 0.000 2.065 716 I HA -0.415 3.755 4.170 -0.000 0.000 0.236 716 I C 2.742 178.896 176.117 0.061 0.000 1.028 716 I CA 1.860 63.220 61.300 0.100 0.000 1.299 716 I CB -0.605 37.518 38.000 0.206 0.000 1.015 716 I HN 0.281 nan 8.210 nan 0.000 0.396 717 K N 0.840 121.167 120.400 -0.121 0.000 1.980 717 K HA -0.323 3.997 4.320 -0.000 0.000 0.223 717 K C 2.200 178.619 176.600 -0.300 0.000 1.052 717 K CA 2.326 58.233 56.287 -0.633 0.000 0.974 717 K CB -0.329 31.453 32.500 -1.196 0.000 0.734 717 K HN 0.171 nan 8.250 nan 0.000 0.447 718 Q N -0.074 119.597 119.800 -0.215 0.000 2.242 718 Q HA -0.218 4.122 4.340 -0.000 0.000 0.211 718 Q C 1.784 177.747 176.000 -0.061 0.000 0.992 718 Q CA 2.187 57.923 55.803 -0.112 0.000 0.889 718 Q CB -0.285 28.417 28.738 -0.060 0.000 0.913 718 Q HN 0.515 nan 8.270 nan 0.000 0.422 719 A N 0.266 123.061 122.820 -0.042 0.000 1.825 719 A HA -0.173 4.147 4.320 -0.000 0.000 0.214 719 A C 1.947 179.547 177.584 0.027 0.000 1.206 719 A CA 1.452 53.484 52.037 -0.008 0.000 0.609 719 A CB -0.846 18.161 19.000 0.012 0.000 0.851 719 A HN 0.364 nan 8.150 nan 0.000 0.445 720 I N 0.354 120.968 120.570 0.073 0.000 2.091 720 I HA -0.333 3.837 4.170 -0.000 0.000 0.240 720 I C 2.089 178.268 176.117 0.103 0.000 1.046 720 I CA 1.714 63.097 61.300 0.138 0.000 1.306 720 I CB -0.931 37.193 38.000 0.207 0.000 1.018 720 I HN 0.286 nan 8.210 nan 0.000 0.404 721 L N 0.864 122.097 121.223 0.016 0.000 2.661 721 L HA -0.156 4.184 4.340 -0.000 0.000 0.236 721 L C 2.182 179.080 176.870 0.047 0.000 1.176 721 L CA 0.641 55.470 54.840 -0.017 0.000 0.836 721 L CB -0.856 41.113 42.059 -0.150 0.000 0.960 721 L HN 0.308 nan 8.230 nan 0.000 0.455 722 A N -0.635 122.217 122.820 0.053 0.000 2.348 722 A HA 0.057 4.376 4.320 -0.000 0.000 0.224 722 A C 2.056 179.684 177.584 0.073 0.000 1.227 722 A CA 0.605 52.676 52.037 0.058 0.000 0.885 722 A CB -0.358 18.648 19.000 0.010 0.000 0.933 722 A HN 0.412 nan 8.150 nan 0.000 0.506 723 T N -2.870 111.752 114.554 0.113 0.000 3.148 723 T HA 0.025 4.375 4.350 -0.000 0.000 0.253 723 T C 0.367 175.174 174.700 0.178 0.000 1.134 723 T CA 0.680 62.867 62.100 0.146 0.000 1.051 723 T CB -0.503 68.521 68.868 0.260 0.000 0.959 723 T HN 0.326 nan 8.240 nan 0.000 0.525 724 D N 1.029 121.536 120.400 0.179 0.000 2.508 724 D HA 0.259 4.899 4.640 -0.000 0.000 0.224 724 D C 1.029 177.465 176.300 0.228 0.000 1.171 724 D CA -0.465 53.654 54.000 0.198 0.000 1.006 724 D CB -0.115 40.800 40.800 0.191 0.000 1.073 724 D HN -0.012 nan 8.370 nan 0.000 0.513 725 L N 2.977 124.353 121.223 0.256 0.000 2.198 725 L HA -0.301 4.039 4.340 -0.000 0.000 0.218 725 L C 2.417 179.437 176.870 0.251 0.000 1.084 725 L CA 2.009 57.074 54.840 0.375 0.000 0.779 725 L CB -1.177 41.089 42.059 0.345 0.000 0.890 725 L HN 0.522 nan 8.230 nan 0.000 0.439 726 A N 0.029 122.967 122.820 0.196 0.000 1.849 726 A HA -0.263 4.056 4.320 -0.000 0.000 0.217 726 A C 2.348 179.965 177.584 0.055 0.000 1.202 726 A CA 2.344 54.467 52.037 0.143 0.000 0.629 726 A CB -1.048 18.117 19.000 0.275 0.000 0.834 726 A HN 0.523 nan 8.150 nan 0.000 0.447 727 L N -1.843 119.451 121.223 0.118 0.000 2.012 727 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 727 L C 2.504 179.389 176.870 0.025 0.000 1.073 727 L CA 2.652 57.526 54.840 0.057 0.000 0.748 727 L CB -0.661 41.480 42.059 0.137 0.000 0.891 727 L HN 0.517 nan 8.230 nan 0.000 0.431 728 Y N 0.661 120.949 120.300 -0.020 0.000 2.483 728 Y HA -0.132 4.418 4.550 -0.000 0.000 0.291 728 Y C 1.765 177.598 175.900 -0.110 0.000 1.143 728 Y CA 1.565 59.625 58.100 -0.067 0.000 1.289 728 Y CB -0.348 38.083 38.460 -0.049 0.000 0.983 728 Y HN 0.305 nan 8.280 nan 0.000 0.556 729 I N -0.372 119.946 120.570 -0.420 0.000 3.526 729 I HA -0.006 4.163 4.170 -0.000 0.000 0.294 729 I C 1.813 177.751 176.117 -0.298 0.000 1.229 729 I CA 0.302 61.320 61.300 -0.471 0.000 1.408 729 I CB -0.090 37.756 38.000 -0.257 0.000 1.127 729 I HN -0.111 nan 8.210 nan 0.000 0.439 730 K N 1.942 122.217 120.400 -0.208 0.000 2.596 730 K HA 0.198 4.518 4.320 -0.000 0.000 0.211 730 K C 0.779 177.301 176.600 -0.131 0.000 1.046 730 K CA 0.132 56.317 56.287 -0.169 0.000 1.202 730 K CB 0.278 32.655 32.500 -0.204 0.000 0.925 730 K HN 0.322 nan 8.250 nan 0.000 0.486 731 R N -0.920 119.481 120.500 -0.165 0.000 5.328 731 R HA 0.063 4.403 4.340 -0.000 0.000 0.106 731 R C 1.549 177.759 176.300 -0.150 0.000 1.206 731 R CA 0.048 56.093 56.100 -0.091 0.000 0.839 731 R CB -0.288 29.991 30.300 -0.035 0.000 1.258 731 R HN 0.049 nan 8.270 nan 0.000 0.391 732 R N 1.259 121.600 120.500 -0.265 0.000 2.366 732 R HA -0.276 4.064 4.340 -0.000 0.000 0.249 732 R C 1.824 177.816 176.300 -0.513 0.000 1.064 732 R CA 2.365 58.186 56.100 -0.464 0.000 0.925 732 R CB -1.897 27.761 30.300 -1.069 0.000 0.952 732 R HN 0.446 nan 8.270 nan 0.000 0.444 733 G N 0.272 108.792 108.800 -0.467 0.000 2.626 733 G HA2 -0.389 3.570 3.960 -0.000 0.000 0.224 733 G HA3 -0.389 3.570 3.960 -0.000 0.000 0.224 733 G C 1.329 176.233 174.900 0.006 0.000 1.095 733 G CA 1.324 46.284 45.100 -0.233 0.000 0.738 733 G HN 0.753 nan 8.290 nan 0.000 0.600 734 E N -0.807 119.434 120.200 0.069 0.000 2.079 734 E HA 0.045 4.395 4.350 -0.000 0.000 0.191 734 E C 1.923 178.674 176.600 0.252 0.000 0.961 734 E CA -0.293 56.193 56.400 0.143 0.000 0.823 734 E CB -0.224 29.549 29.700 0.123 0.000 0.789 734 E HN 0.330 nan 8.360 nan 0.000 0.459 735 F N 0.422 120.485 119.950 0.188 0.000 2.605 735 F HA -0.074 4.452 4.527 -0.000 0.000 0.296 735 F C 0.208 176.322 175.800 0.524 0.000 1.146 735 F CA 0.676 58.872 58.000 0.327 0.000 1.478 735 F CB 0.131 39.332 39.000 0.335 0.000 1.107 735 F HN -0.011 nan 8.300 nan 0.000 0.600 736 F N 0.697 120.688 119.950 0.069 0.000 2.923 736 F HA 0.305 4.832 4.527 -0.000 0.000 0.314 736 F C 0.879 176.659 175.800 -0.033 0.000 1.196 736 F CA -0.561 57.430 58.000 -0.014 0.000 1.320 736 F CB -0.207 38.827 39.000 0.055 0.000 0.953 736 F HN 0.025 nan 8.300 nan 0.000 0.505 737 E N -1.184 119.081 120.200 0.108 0.000 2.626 737 E HA 0.203 4.553 4.350 -0.000 0.000 0.198 737 E C 1.770 178.399 176.600 0.048 0.000 0.943 737 E CA 0.254 56.695 56.400 0.069 0.000 1.515 737 E CB 0.059 29.811 29.700 0.086 0.000 1.677 737 E HN 0.337 nan 8.360 nan 0.000 0.897 738 L N 1.051 122.312 121.223 0.063 0.000 2.551 738 L HA 0.016 4.355 4.340 -0.000 0.000 0.228 738 L C 1.734 178.676 176.870 0.119 0.000 1.153 738 L CA 0.584 55.507 54.840 0.138 0.000 0.851 738 L CB -0.143 42.058 42.059 0.237 0.000 0.959 738 L HN 0.080 nan 8.230 nan 0.000 0.451 739 I N -0.800 119.741 120.570 -0.048 0.000 2.900 739 I HA -0.056 4.114 4.170 -0.000 0.000 0.251 739 I C 2.338 178.428 176.117 -0.045 0.000 1.102 739 I CA 0.818 62.031 61.300 -0.145 0.000 1.457 739 I CB -0.913 36.897 38.000 -0.318 0.000 1.285 739 I HN 0.178 nan 8.210 nan 0.000 0.459 740 R N 1.553 122.034 120.500 -0.032 0.000 2.357 740 R HA -0.067 4.272 4.340 -0.000 0.000 0.202 740 R C 1.091 177.400 176.300 0.014 0.000 1.047 740 R CA 0.952 57.052 56.100 0.001 0.000 1.034 740 R CB 0.154 30.460 30.300 0.011 0.000 0.875 740 R HN 0.297 nan 8.270 nan 0.000 0.473 741 K N -1.029 119.382 120.400 0.018 0.000 2.517 741 K HA 0.193 4.513 4.320 -0.000 0.000 0.210 741 K C -0.055 176.562 176.600 0.028 0.000 1.166 741 K CA -0.054 56.248 56.287 0.024 0.000 1.030 741 K CB 0.826 33.345 32.500 0.032 0.000 0.974 741 K HN 0.088 nan 8.250 nan 0.000 0.585 742 N N 1.338 120.055 118.700 0.028 0.000 2.758 742 N HA -0.290 4.449 4.740 -0.000 0.000 0.245 742 N C 0.249 175.811 175.510 0.086 0.000 1.059 742 N CA 1.450 54.523 53.050 0.038 0.000 0.900 742 N CB -1.059 37.434 38.487 0.010 0.000 1.145 742 N HN 0.464 nan 8.380 nan 0.000 0.590 743 Q N -0.249 119.595 119.800 0.075 0.000 2.631 743 Q HA -0.021 4.319 4.340 -0.000 0.000 0.220 743 Q C 0.659 176.709 176.000 0.084 0.000 0.978 743 Q CA 0.132 55.972 55.803 0.062 0.000 0.961 743 Q CB -0.295 28.467 28.738 0.040 0.000 0.988 743 Q HN 0.376 nan 8.270 nan 0.000 0.567 744 F N 2.339 122.255 119.950 -0.056 0.000 2.696 744 F HA -0.080 4.447 4.527 -0.000 0.000 0.319 744 F C 0.682 176.452 175.800 -0.049 0.000 1.218 744 F CA 0.961 58.919 58.000 -0.070 0.000 1.369 744 F CB 0.377 39.319 39.000 -0.096 0.000 1.111 744 F HN 0.147 nan 8.300 nan 0.000 0.615 745 N N 1.879 120.256 118.700 -0.538 0.000 6.519 745 N HA 0.044 4.784 4.740 -0.000 0.000 0.115 745 N C -1.040 174.217 175.510 -0.421 0.000 0.957 745 N CA -0.349 52.515 53.050 -0.309 0.000 1.205 745 N CB -0.379 38.011 38.487 -0.162 0.000 1.393 745 N HN 0.508 nan 8.380 nan 0.000 1.202 746 L N 1.457 122.512 121.223 -0.280 0.000 2.567 746 L HA 0.264 4.604 4.340 -0.000 0.000 0.225 746 L C 1.417 178.223 176.870 -0.106 0.000 1.119 746 L CA 0.203 54.912 54.840 -0.219 0.000 0.871 746 L CB -0.042 41.902 42.059 -0.191 0.000 1.036 746 L HN 0.584 nan 8.230 nan 0.000 0.459 747 E N 0.294 120.443 120.200 -0.085 0.000 2.150 747 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 747 E C 0.755 177.337 176.600 -0.031 0.000 0.985 747 E CA 0.494 56.869 56.400 -0.042 0.000 0.814 747 E CB 0.038 29.720 29.700 -0.032 0.000 0.752 747 E HN 0.188 nan 8.360 nan 0.000 0.466 748 D N -0.362 120.007 120.400 -0.052 0.000 2.371 748 D HA -0.012 4.628 4.640 -0.000 0.000 0.256 748 D C -1.800 174.501 176.300 0.002 0.000 1.193 748 D CA -1.796 52.190 54.000 -0.024 0.000 0.881 748 D CB 1.265 42.039 40.800 -0.044 0.000 1.143 748 D HN -0.105 nan 8.370 nan 0.000 0.473 749 P HA -0.214 nan 4.420 nan 0.000 0.211 749 P C 1.383 178.752 177.300 0.115 0.000 1.181 749 P CA 1.421 64.562 63.100 0.067 0.000 0.929 749 P CB -0.122 31.617 31.700 0.065 0.000 0.789 750 H N -0.169 118.913 119.070 0.020 0.000 2.325 750 H HA -0.252 4.304 4.556 -0.000 0.000 0.293 750 H C 1.947 177.306 175.328 0.052 0.000 1.106 750 H CA 1.880 57.947 56.048 0.032 0.000 1.247 750 H CB -0.161 29.618 29.762 0.028 0.000 1.359 750 H HN 0.187 nan 8.280 nan 0.000 0.488 751 Q N -0.084 119.659 119.800 -0.095 0.000 2.167 751 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 751 Q C 2.336 178.351 176.000 0.025 0.000 0.970 751 Q CA 1.242 56.954 55.803 -0.151 0.000 0.855 751 Q CB 0.043 28.624 28.738 -0.262 0.000 0.911 751 Q HN 0.205 nan 8.270 nan 0.000 0.438 752 K N 1.307 121.739 120.400 0.054 0.000 2.283 752 K HA -0.138 4.182 4.320 -0.000 0.000 0.202 752 K C 1.222 177.928 176.600 0.177 0.000 1.048 752 K CA 1.175 57.550 56.287 0.146 0.000 0.948 752 K CB 0.175 32.735 32.500 0.100 0.000 0.742 752 K HN 0.254 nan 8.250 nan 0.000 0.458 753 E N -0.187 120.089 120.200 0.127 0.000 2.004 753 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 753 E C 1.791 178.428 176.600 0.062 0.000 0.981 753 E CA 1.027 57.490 56.400 0.104 0.000 0.842 753 E CB -0.338 29.459 29.700 0.162 0.000 0.796 753 E HN -0.003 nan 8.360 nan 0.000 0.477 754 L N 0.681 121.939 121.223 0.058 0.000 2.113 754 L HA -0.268 4.071 4.340 -0.000 0.000 0.221 754 L C 2.194 178.930 176.870 -0.224 0.000 1.084 754 L CA 1.741 56.565 54.840 -0.027 0.000 0.787 754 L CB -0.790 41.329 42.059 0.100 0.000 0.893 754 L HN 0.199 nan 8.230 nan 0.000 0.440 755 F N -0.435 119.479 119.950 -0.060 0.000 1.990 755 F HA -0.217 4.310 4.527 -0.000 0.000 0.294 755 F C 2.348 178.093 175.800 -0.092 0.000 1.177 755 F CA 1.551 59.562 58.000 0.017 0.000 1.167 755 F CB -0.932 38.234 39.000 0.277 0.000 0.971 755 F HN -0.094 nan 8.300 nan 0.000 0.483 756 L N 0.012 121.023 121.223 -0.354 0.000 2.171 756 L HA -0.375 3.965 4.340 -0.000 0.000 0.216 756 L C 2.527 179.170 176.870 -0.378 0.000 1.084 756 L CA 1.431 56.004 54.840 -0.445 0.000 0.771 756 L CB -0.982 41.030 42.059 -0.078 0.000 0.890 756 L HN 0.504 nan 8.230 nan 0.000 0.437 757 A N -1.096 121.558 122.820 -0.277 0.000 1.826 757 A HA -0.253 4.066 4.320 -0.000 0.000 0.214 757 A C 2.078 179.481 177.584 -0.300 0.000 1.212 757 A CA 1.597 53.506 52.037 -0.213 0.000 0.605 757 A CB -0.608 18.323 19.000 -0.116 0.000 0.861 757 A HN 0.288 nan 8.150 nan 0.000 0.447 758 M N -0.489 118.881 119.600 -0.383 0.000 2.192 758 M HA -0.203 4.277 4.480 -0.000 0.000 0.256 758 M C 1.836 177.913 176.300 -0.371 0.000 1.076 758 M CA 1.553 56.635 55.300 -0.363 0.000 1.075 758 M CB -0.750 31.449 32.600 -0.668 0.000 1.368 758 M HN 0.556 nan 8.290 nan 0.000 0.406 759 L N -1.309 119.628 121.223 -0.477 0.000 2.131 759 L HA -0.056 4.284 4.340 -0.000 0.000 0.206 759 L C 1.996 178.683 176.870 -0.305 0.000 1.087 759 L CA 1.699 56.284 54.840 -0.425 0.000 0.767 759 L CB -0.744 40.891 42.059 -0.707 0.000 0.917 759 L HN 0.235 nan 8.230 nan 0.000 0.441 760 M N 0.307 119.732 119.600 -0.291 0.000 2.086 760 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 760 M C 2.323 178.490 176.300 -0.222 0.000 1.067 760 M CA 2.311 57.484 55.300 -0.213 0.000 1.116 760 M CB -1.268 31.241 32.600 -0.152 0.000 1.348 760 M HN 0.672 nan 8.290 nan 0.000 0.407 761 T N -1.585 112.791 114.554 -0.296 0.000 2.867 761 T HA 0.032 4.381 4.350 -0.000 0.000 0.268 761 T C 1.879 176.382 174.700 -0.328 0.000 1.057 761 T CA 1.233 63.119 62.100 -0.357 0.000 1.136 761 T CB -0.553 67.865 68.868 -0.751 0.000 0.874 761 T HN 0.309 nan 8.240 nan 0.000 0.466 762 A N 0.970 123.584 122.820 -0.345 0.000 1.892 762 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 762 A C 2.726 180.294 177.584 -0.026 0.000 1.188 762 A CA 1.846 53.715 52.037 -0.281 0.000 0.631 762 A CB -1.462 17.429 19.000 -0.181 0.000 0.822 762 A HN 0.765 nan 8.150 nan 0.000 0.447 763 C N -0.961 118.289 119.300 -0.083 0.000 2.464 763 C HA -0.007 4.453 4.460 -0.000 0.000 0.278 763 C C 2.333 177.255 174.990 -0.114 0.000 1.375 763 C CA 0.331 59.300 59.018 -0.081 0.000 1.761 763 C CB -1.112 26.537 27.740 -0.152 0.000 1.944 763 C HN 0.664 nan 8.230 nan 0.000 0.509 764 D N 1.408 121.732 120.400 -0.127 0.000 2.095 764 D HA -0.130 4.510 4.640 -0.000 0.000 0.192 764 D C 1.403 177.793 176.300 0.150 0.000 0.990 764 D CA 1.366 55.334 54.000 -0.055 0.000 0.836 764 D CB -0.044 40.776 40.800 0.032 0.000 0.979 764 D HN 0.225 nan 8.370 nan 0.000 0.447 765 L N 1.799 123.121 121.223 0.164 0.000 2.721 765 L HA -0.090 4.250 4.340 -0.000 0.000 0.241 765 L C 2.379 179.413 176.870 0.273 0.000 1.168 765 L CA 0.647 55.649 54.840 0.271 0.000 0.866 765 L CB -1.532 40.678 42.059 0.252 0.000 0.996 765 L HN 0.077 nan 8.230 nan 0.000 0.451 766 S N 0.400 116.211 115.700 0.185 0.000 2.426 766 S HA -0.409 4.061 4.470 -0.000 0.000 0.253 766 S C 2.099 176.759 174.600 0.100 0.000 1.104 766 S CA 1.631 59.901 58.200 0.117 0.000 1.158 766 S CB -0.914 62.288 63.200 0.004 0.000 1.043 766 S HN 0.465 nan 8.310 nan 0.000 0.443 767 A N 0.671 123.567 122.820 0.126 0.000 2.125 767 A HA 0.154 4.473 4.320 -0.000 0.000 0.219 767 A C 2.034 179.687 177.584 0.114 0.000 1.156 767 A CA 1.188 53.286 52.037 0.101 0.000 0.671 767 A CB -0.724 18.354 19.000 0.131 0.000 0.794 767 A HN 0.611 nan 8.150 nan 0.000 0.459 768 I N 0.305 120.975 120.570 0.165 0.000 3.001 768 I HA -0.081 4.089 4.170 -0.000 0.000 0.268 768 I C 1.807 177.987 176.117 0.105 0.000 1.267 768 I CA 1.926 63.343 61.300 0.195 0.000 1.472 768 I CB -0.138 38.033 38.000 0.286 0.000 1.089 768 I HN 0.354 nan 8.210 nan 0.000 0.468 769 T N -2.550 111.996 114.554 -0.012 0.000 3.174 769 T HA 0.267 4.617 4.350 -0.000 0.000 0.269 769 T C 0.507 175.182 174.700 -0.040 0.000 1.017 769 T CA -0.614 61.417 62.100 -0.115 0.000 0.899 769 T CB -0.169 68.485 68.868 -0.357 0.000 1.077 769 T HN -0.081 nan 8.240 nan 0.000 0.552 770 K N 2.333 122.742 120.400 0.016 0.000 2.098 770 K HA 0.420 4.740 4.320 -0.000 0.000 0.261 770 K C -2.919 173.701 176.600 0.034 0.000 0.987 770 K CA -2.906 53.390 56.287 0.015 0.000 0.916 770 K CB 0.578 33.074 32.500 -0.006 0.000 1.039 770 K HN 0.015 nan 8.250 nan 0.000 0.455 771 P HA -0.167 nan 4.420 nan 0.000 0.257 771 P C 0.828 178.184 177.300 0.092 0.000 1.162 771 P CA 0.399 63.526 63.100 0.044 0.000 0.762 771 P CB 0.203 31.910 31.700 0.011 0.000 0.753 772 W N 5.542 126.765 121.300 -0.128 0.000 2.231 772 W HA -0.263 4.397 4.660 -0.000 0.000 0.315 772 W C -1.358 175.065 176.519 -0.159 0.000 1.283 772 W CA 1.657 58.902 57.345 -0.167 0.000 1.303 772 W CB -1.460 27.887 29.460 -0.188 0.000 1.124 772 W HN 0.469 nan 8.180 nan 0.000 0.516 773 P HA -0.175 nan 4.420 nan 0.000 0.210 773 P C 1.611 178.727 177.300 -0.306 0.000 1.192 773 P CA 2.084 65.051 63.100 -0.222 0.000 0.913 773 P CB -0.383 31.244 31.700 -0.122 0.000 0.774 774 I N -0.646 119.780 120.570 -0.240 0.000 2.315 774 I HA -0.322 3.848 4.170 -0.000 0.000 0.251 774 I C 2.591 178.560 176.117 -0.246 0.000 1.125 774 I CA 1.644 62.775 61.300 -0.282 0.000 1.392 774 I CB -0.607 37.281 38.000 -0.187 0.000 1.065 774 I HN 0.052 nan 8.210 nan 0.000 0.424 775 Q N 1.243 120.934 119.800 -0.181 0.000 2.033 775 Q HA -0.239 4.101 4.340 -0.000 0.000 0.196 775 Q C 2.146 178.010 176.000 -0.226 0.000 0.970 775 Q CA 1.755 57.486 55.803 -0.120 0.000 0.828 775 Q CB -0.577 28.178 28.738 0.028 0.000 0.895 775 Q HN 0.512 nan 8.270 nan 0.000 0.440 776 Q N 0.058 119.560 119.800 -0.496 0.000 2.050 776 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 776 Q C 2.279 178.063 176.000 -0.359 0.000 0.980 776 Q CA 1.468 56.922 55.803 -0.583 0.000 0.840 776 Q CB -0.277 27.817 28.738 -1.073 0.000 0.898 776 Q HN 0.411 nan 8.270 nan 0.000 0.424 777 R N 0.534 120.804 120.500 -0.384 0.000 2.185 777 R HA -0.175 4.165 4.340 -0.000 0.000 0.247 777 R C 1.789 177.942 176.300 -0.244 0.000 1.159 777 R CA 1.498 57.392 56.100 -0.345 0.000 0.988 777 R CB -0.295 29.673 30.300 -0.553 0.000 0.871 777 R HN 0.463 nan 8.270 nan 0.000 0.458 778 I N -0.270 120.178 120.570 -0.203 0.000 2.628 778 I HA -0.057 4.112 4.170 -0.000 0.000 0.255 778 I C 2.422 178.465 176.117 -0.123 0.000 1.119 778 I CA 0.711 61.953 61.300 -0.098 0.000 1.448 778 I CB -0.324 37.662 38.000 -0.023 0.000 1.133 778 I HN 0.120 nan 8.210 nan 0.000 0.438 779 A N 0.535 123.266 122.820 -0.148 0.000 2.024 779 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 779 A C 2.045 179.474 177.584 -0.260 0.000 1.164 779 A CA 1.717 53.627 52.037 -0.212 0.000 0.643 779 A CB -0.569 18.387 19.000 -0.072 0.000 0.806 779 A HN 0.441 nan 8.150 nan 0.000 0.451 780 E N -0.705 119.378 120.200 -0.194 0.000 2.358 780 E HA 0.018 4.368 4.350 -0.000 0.000 0.195 780 E C 1.659 178.144 176.600 -0.191 0.000 1.010 780 E CA 0.397 56.681 56.400 -0.193 0.000 0.856 780 E CB -0.075 29.544 29.700 -0.135 0.000 0.795 780 E HN 0.689 nan 8.360 nan 0.000 0.504 781 L N -0.639 120.489 121.223 -0.159 0.000 2.130 781 L HA -0.035 4.305 4.340 -0.000 0.000 0.200 781 L C 2.342 179.119 176.870 -0.155 0.000 1.075 781 L CA 0.259 55.047 54.840 -0.086 0.000 0.768 781 L CB -0.475 41.594 42.059 0.017 0.000 0.933 781 L HN 0.007 nan 8.230 nan 0.000 0.451 782 V N 0.499 120.225 119.914 -0.313 0.000 2.392 782 V HA -0.331 3.789 4.120 -0.000 0.000 0.249 782 V C 2.703 178.445 176.094 -0.586 0.000 1.059 782 V CA 1.951 63.887 62.300 -0.607 0.000 1.051 782 V CB -0.260 30.930 31.823 -1.054 0.000 0.658 782 V HN 0.462 nan 8.190 nan 0.000 0.455 783 A N -1.174 121.307 122.820 -0.565 0.000 1.858 783 A HA -0.242 4.077 4.320 -0.000 0.000 0.216 783 A C 2.346 179.553 177.584 -0.628 0.000 1.190 783 A CA 2.641 54.247 52.037 -0.719 0.000 0.617 783 A CB -1.254 17.309 19.000 -0.728 0.000 0.827 783 A HN 0.505 nan 8.150 nan 0.000 0.443 784 T N -0.459 113.879 114.554 -0.359 0.000 2.620 784 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 784 T C 1.893 176.599 174.700 0.010 0.000 1.044 784 T CA 1.829 63.844 62.100 -0.141 0.000 1.161 784 T CB -0.319 68.516 68.868 -0.055 0.000 0.862 784 T HN 0.652 nan 8.240 nan 0.000 0.438 785 E N -0.074 120.158 120.200 0.054 0.000 2.017 785 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 785 E C 2.057 178.847 176.600 0.317 0.000 0.997 785 E CA 1.152 57.673 56.400 0.201 0.000 0.804 785 E CB -0.299 29.569 29.700 0.280 0.000 0.757 785 E HN 0.618 nan 8.360 nan 0.000 0.448 786 F N -0.316 119.643 119.950 0.014 0.000 2.236 786 F HA -0.238 4.289 4.527 -0.000 0.000 0.302 786 F C 2.035 178.028 175.800 0.322 0.000 1.073 786 F CA 0.217 58.280 58.000 0.106 0.000 1.336 786 F CB 0.005 39.033 39.000 0.047 0.000 1.040 786 F HN 0.131 nan 8.300 nan 0.000 0.507 787 F N 0.149 120.204 119.950 0.175 0.000 2.220 787 F HA -0.062 4.465 4.527 -0.000 0.000 0.290 787 F C 2.026 177.862 175.800 0.060 0.000 1.080 787 F CA 0.706 58.759 58.000 0.088 0.000 1.318 787 F CB -1.359 37.681 39.000 0.065 0.000 1.063 787 F HN -0.137 nan 8.300 nan 0.000 0.498 788 D N -0.278 120.283 120.400 0.268 0.000 2.263 788 D HA -0.180 4.460 4.640 -0.000 0.000 0.208 788 D C 2.129 178.494 176.300 0.109 0.000 0.971 788 D CA 0.783 54.877 54.000 0.156 0.000 0.867 788 D CB -0.266 40.612 40.800 0.130 0.000 0.929 788 D HN 0.326 nan 8.370 nan 0.000 0.492 789 Q N -0.269 119.600 119.800 0.114 0.000 2.245 789 Q HA -0.015 4.325 4.340 -0.000 0.000 0.201 789 Q C 1.978 177.990 176.000 0.020 0.000 0.955 789 Q CA 1.141 56.971 55.803 0.045 0.000 0.870 789 Q CB 0.045 28.786 28.738 0.005 0.000 0.945 789 Q HN 0.319 nan 8.270 nan 0.000 0.461 790 G N 0.498 109.323 108.800 0.042 0.000 2.396 790 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.214 790 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.214 790 G C 0.943 175.843 174.900 -0.001 0.000 1.166 790 G CA 0.713 45.815 45.100 0.002 0.000 0.793 790 G HN 0.322 nan 8.290 nan 0.000 0.533 791 D N 0.713 121.125 120.400 0.021 0.000 2.104 791 D HA -0.083 4.557 4.640 -0.000 0.000 0.194 791 D C 2.558 178.864 176.300 0.010 0.000 0.994 791 D CA 0.648 54.657 54.000 0.015 0.000 0.830 791 D CB -0.240 40.582 40.800 0.037 0.000 0.959 791 D HN 0.195 nan 8.370 nan 0.000 0.452 792 R N 0.590 121.100 120.500 0.016 0.000 2.080 792 R HA -0.068 4.272 4.340 -0.000 0.000 0.236 792 R C 0.826 177.123 176.300 -0.005 0.000 1.137 792 R CA 0.840 56.945 56.100 0.007 0.000 0.943 792 R CB -0.161 30.144 30.300 0.008 0.000 0.846 792 R HN 0.307 nan 8.270 nan 0.000 0.431 793 E N 0.727 120.920 120.200 -0.011 0.000 2.261 793 E HA 0.047 4.397 4.350 -0.000 0.000 0.308 793 E C 0.338 176.926 176.600 -0.021 0.000 1.400 793 E CA 0.029 56.416 56.400 -0.020 0.000 1.542 793 E CB 0.337 30.020 29.700 -0.029 0.000 1.369 793 E HN 0.145 nan 8.360 nan 0.000 0.493 794 R N 0.586 121.076 120.500 -0.017 0.000 2.401 794 R HA 0.013 4.353 4.340 -0.000 0.000 0.152 794 R C 0.401 176.693 176.300 -0.013 0.000 0.549 794 R CA 0.178 56.267 56.100 -0.017 0.000 0.764 794 R CB 0.305 30.593 30.300 -0.021 0.000 1.258 794 R HN 0.025 nan 8.270 nan 0.000 0.520 795 K N 0.306 120.700 120.400 -0.010 0.000 2.506 795 K HA 0.251 4.571 4.320 -0.000 0.000 0.237 795 K C 1.212 177.807 176.600 -0.009 0.000 1.276 795 K CA 0.890 57.173 56.287 -0.007 0.000 0.753 795 K CB 0.164 32.662 32.500 -0.003 0.000 1.627 795 K HN -0.077 nan 8.250 nan 0.000 0.397 796 E N 0.993 121.187 120.200 -0.010 0.000 2.007 796 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 796 E C 0.276 176.867 176.600 -0.014 0.000 0.999 796 E CA 1.056 57.448 56.400 -0.012 0.000 0.811 796 E CB -0.221 29.470 29.700 -0.015 0.000 0.762 796 E HN 0.082 nan 8.360 nan 0.000 0.450 797 L N 0.462 121.675 121.223 -0.017 0.000 2.468 797 L HA 0.318 4.658 4.340 -0.000 0.000 0.254 797 L C -0.168 176.691 176.870 -0.017 0.000 1.171 797 L CA -0.075 54.754 54.840 -0.018 0.000 0.809 797 L CB -0.112 41.934 42.059 -0.022 0.000 1.155 797 L HN 0.009 nan 8.230 nan 0.000 0.473 798 N N 0.606 119.295 118.700 -0.017 0.000 2.841 798 N HA 0.545 5.285 4.740 -0.000 0.000 0.257 798 N C -0.776 174.723 175.510 -0.019 0.000 1.396 798 N CA -0.067 52.973 53.050 -0.017 0.000 0.823 798 N CB 0.477 38.956 38.487 -0.015 0.000 1.162 798 N HN 0.470 nan 8.380 nan 0.000 0.503 799 I N -1.245 119.312 120.570 -0.021 0.000 3.170 799 I HA 0.509 4.679 4.170 -0.000 0.000 0.312 799 I C 0.322 176.424 176.117 -0.026 0.000 1.085 799 I CA -1.035 60.251 61.300 -0.024 0.000 0.999 799 I CB 1.635 39.620 38.000 -0.026 0.000 1.233 799 I HN 0.004 nan 8.210 nan 0.000 0.467 800 E N 1.521 121.704 120.200 -0.028 0.000 2.285 800 E HA 0.537 4.887 4.350 -0.000 0.000 0.254 800 E C -2.426 174.152 176.600 -0.037 0.000 1.011 800 E CA -1.674 54.706 56.400 -0.032 0.000 0.873 800 E CB 0.962 30.644 29.700 -0.030 0.000 1.229 800 E HN 0.309 nan 8.360 nan 0.000 0.422 801 P HA 0.180 nan 4.420 nan 0.000 0.290 801 P C -0.188 177.088 177.300 -0.040 0.000 1.275 801 P CA -0.362 62.707 63.100 -0.052 0.000 0.841 801 P CB 0.590 32.241 31.700 -0.082 0.000 1.042 802 T N -2.098 112.439 114.554 -0.028 0.000 3.667 802 T HA 0.094 4.444 4.350 -0.000 0.000 0.240 802 T C 0.141 174.850 174.700 0.015 0.000 0.919 802 T CA 0.022 62.121 62.100 -0.000 0.000 0.928 802 T CB -1.509 67.367 68.868 0.014 0.000 1.151 802 T HN 0.449 nan 8.240 nan 0.000 0.644 803 D N 0.011 120.404 120.400 -0.012 0.000 4.495 803 D HA -0.311 4.329 4.640 -0.000 0.000 0.232 803 D C 1.018 177.339 176.300 0.035 0.000 0.952 803 D CA 1.587 55.584 54.000 -0.006 0.000 2.071 803 D CB -1.390 39.426 40.800 0.026 0.000 1.145 803 D HN 0.427 nan 8.370 nan 0.000 0.411 804 L N -0.291 120.990 121.223 0.096 0.000 2.197 804 L HA -0.073 4.267 4.340 -0.000 0.000 0.215 804 L C 1.847 178.912 176.870 0.325 0.000 1.095 804 L CA 1.997 56.965 54.840 0.214 0.000 0.764 804 L CB -0.216 41.950 42.059 0.178 0.000 0.897 804 L HN 0.352 nan 8.230 nan 0.000 0.436 805 M N -0.861 118.814 119.600 0.126 0.000 2.346 805 M HA 0.148 4.627 4.480 -0.000 0.000 0.280 805 M C -0.067 176.188 176.300 -0.076 0.000 1.075 805 M CA -0.178 55.203 55.300 0.135 0.000 0.989 805 M CB -0.016 32.583 32.600 -0.001 0.000 1.447 805 M HN 0.293 nan 8.290 nan 0.000 0.511 806 N N 0.641 119.167 118.700 -0.289 0.000 2.479 806 N HA 0.122 4.862 4.740 -0.000 0.000 0.285 806 N C 0.379 175.321 175.510 -0.947 0.000 1.075 806 N CA -0.133 52.668 53.050 -0.415 0.000 0.967 806 N CB 1.259 39.598 38.487 -0.246 0.000 1.137 806 N HN -0.039 nan 8.380 nan 0.000 0.472 807 R N 0.626 120.717 120.500 -0.681 0.000 2.261 807 R HA -0.142 4.198 4.340 -0.000 0.000 0.236 807 R C 0.559 176.574 176.300 -0.475 0.000 1.141 807 R CA 1.279 57.001 56.100 -0.631 0.000 1.001 807 R CB -0.234 29.981 30.300 -0.142 0.000 0.866 807 R HN 0.801 nan 8.270 nan 0.000 0.468 808 E N -0.606 119.360 120.200 -0.389 0.000 3.751 808 E HA 0.181 4.531 4.350 -0.000 0.000 0.281 808 E C 0.079 176.558 176.600 -0.203 0.000 1.086 808 E CA -0.343 55.941 56.400 -0.193 0.000 1.579 808 E CB 0.443 30.072 29.700 -0.118 0.000 1.666 808 E HN -0.169 nan 8.360 nan 0.000 0.655 809 K N -0.745 119.605 120.400 -0.084 0.000 3.281 809 K HA -0.270 4.050 4.320 -0.000 0.000 0.308 809 K C 0.863 177.493 176.600 0.050 0.000 1.218 809 K CA 1.640 57.910 56.287 -0.029 0.000 0.923 809 K CB -1.777 30.690 32.500 -0.055 0.000 1.222 809 K HN 0.595 nan 8.250 nan 0.000 0.440 810 K N 0.354 120.808 120.400 0.090 0.000 2.442 810 K HA -0.113 4.207 4.320 -0.000 0.000 0.198 810 K C 1.285 177.978 176.600 0.156 0.000 1.044 810 K CA 1.558 57.991 56.287 0.243 0.000 0.948 810 K CB -0.156 32.525 32.500 0.301 0.000 0.762 810 K HN 0.417 nan 8.250 nan 0.000 0.472 811 N N 1.162 119.924 118.700 0.104 0.000 2.376 811 N HA -0.115 4.625 4.740 -0.000 0.000 0.177 811 N C 0.896 176.461 175.510 0.091 0.000 1.024 811 N CA 0.871 53.977 53.050 0.094 0.000 0.893 811 N CB 0.061 38.590 38.487 0.070 0.000 0.980 811 N HN 0.060 nan 8.380 nan 0.000 0.439 812 K N 1.207 121.652 120.400 0.075 0.000 2.437 812 K HA 0.285 4.604 4.320 -0.000 0.000 0.198 812 K C 1.689 178.313 176.600 0.040 0.000 1.024 812 K CA -0.204 56.119 56.287 0.060 0.000 1.148 812 K CB -0.430 32.098 32.500 0.046 0.000 0.860 812 K HN 0.457 nan 8.250 nan 0.000 0.515 813 I N -2.429 118.169 120.570 0.048 0.000 2.361 813 I HA -0.060 4.110 4.170 -0.000 0.000 0.251 813 I C -1.149 174.846 176.117 -0.202 0.000 1.133 813 I CA 0.446 61.720 61.300 -0.043 0.000 1.413 813 I CB -1.153 36.829 38.000 -0.030 0.000 1.073 813 I HN -0.048 nan 8.210 nan 0.000 0.424 814 P HA -0.132 nan 4.420 nan 0.000 0.212 814 P C 2.021 179.259 177.300 -0.104 0.000 1.180 814 P CA 2.425 65.496 63.100 -0.048 0.000 0.906 814 P CB -0.167 31.733 31.700 0.333 0.000 0.782 815 S N -1.670 114.039 115.700 0.014 0.000 2.520 815 S HA -0.144 4.326 4.470 -0.000 0.000 0.249 815 S C 1.766 176.355 174.600 -0.017 0.000 0.983 815 S CA 1.210 59.423 58.200 0.022 0.000 0.958 815 S CB -1.271 61.958 63.200 0.047 0.000 0.750 815 S HN 0.081 nan 8.310 nan 0.000 0.527 816 M N -0.035 119.516 119.600 -0.081 0.000 2.486 816 M HA 0.142 4.622 4.480 -0.000 0.000 0.264 816 M C 2.296 178.503 176.300 -0.155 0.000 1.125 816 M CA 0.459 55.711 55.300 -0.081 0.000 1.144 816 M CB -0.048 32.508 32.600 -0.073 0.000 1.353 816 M HN 0.264 nan 8.290 nan 0.000 0.466 817 Q N -0.197 119.397 119.800 -0.343 0.000 2.163 817 Q HA -0.023 4.316 4.340 -0.000 0.000 0.198 817 Q C 2.229 178.110 176.000 -0.198 0.000 0.954 817 Q CA 1.153 56.646 55.803 -0.516 0.000 0.851 817 Q CB -0.129 27.689 28.738 -1.535 0.000 0.928 817 Q HN 0.330 nan 8.270 nan 0.000 0.459 818 V N 0.586 120.428 119.914 -0.120 0.000 2.244 818 V HA -0.180 3.940 4.120 -0.000 0.000 0.244 818 V C 2.328 178.474 176.094 0.087 0.000 1.042 818 V CA 2.182 64.520 62.300 0.064 0.000 1.006 818 V CB -1.089 30.794 31.823 0.100 0.000 0.641 818 V HN 0.471 nan 8.190 nan 0.000 0.446 819 G N -0.966 107.879 108.800 0.075 0.000 2.469 819 G HA2 -0.351 3.608 3.960 -0.000 0.000 0.220 819 G HA3 -0.351 3.608 3.960 -0.000 0.000 0.220 819 G C 1.510 176.494 174.900 0.140 0.000 1.136 819 G CA 1.186 46.341 45.100 0.092 0.000 0.759 819 G HN 0.456 nan 8.290 nan 0.000 0.562 820 F N 1.671 121.606 119.950 -0.025 0.000 2.011 820 F HA -0.108 4.418 4.527 -0.000 0.000 0.296 820 F C 2.569 178.391 175.800 0.038 0.000 1.144 820 F CA 1.369 59.361 58.000 -0.013 0.000 1.185 820 F CB -0.799 38.171 39.000 -0.051 0.000 0.961 820 F HN 0.132 nan 8.300 nan 0.000 0.485 821 I N 0.486 121.025 120.570 -0.052 0.000 2.145 821 I HA -0.394 3.776 4.170 -0.000 0.000 0.244 821 I C 1.966 178.055 176.117 -0.047 0.000 1.075 821 I CA 2.163 63.395 61.300 -0.113 0.000 1.332 821 I CB -0.677 37.358 38.000 0.057 0.000 1.033 821 I HN 0.193 nan 8.210 nan 0.000 0.410 822 D N 0.518 120.930 120.400 0.019 0.000 2.183 822 D HA -0.072 4.568 4.640 -0.000 0.000 0.203 822 D C 2.150 178.467 176.300 0.029 0.000 0.969 822 D CA 1.280 55.300 54.000 0.034 0.000 0.842 822 D CB -0.106 40.725 40.800 0.051 0.000 0.957 822 D HN 0.376 nan 8.370 nan 0.000 0.484 823 A N -0.398 122.438 122.820 0.027 0.000 1.975 823 A HA 0.090 4.410 4.320 -0.000 0.000 0.215 823 A C 1.879 179.464 177.584 0.001 0.000 1.170 823 A CA 0.842 52.897 52.037 0.031 0.000 0.656 823 A CB -0.057 18.980 19.000 0.063 0.000 0.821 823 A HN 0.221 nan 8.150 nan 0.000 0.449 824 I N -2.781 117.747 120.570 -0.070 0.000 3.746 824 I HA -0.013 4.157 4.170 -0.000 0.000 0.262 824 I C 2.018 178.071 176.117 -0.106 0.000 1.153 824 I CA 0.177 61.431 61.300 -0.077 0.000 1.395 824 I CB -0.558 37.377 38.000 -0.107 0.000 1.589 824 I HN 0.215 nan 8.210 nan 0.000 0.441 825 C N 1.967 121.085 119.300 -0.304 0.000 2.396 825 C HA -0.191 4.269 4.460 -0.000 0.000 0.281 825 C C 2.592 177.643 174.990 0.102 0.000 1.208 825 C CA 1.089 60.034 59.018 -0.121 0.000 1.754 825 C CB -1.059 26.605 27.740 -0.126 0.000 2.044 825 C HN 0.485 nan 8.230 nan 0.000 0.449 826 L N 0.906 122.180 121.223 0.086 0.000 2.091 826 L HA -0.427 3.913 4.340 -0.000 0.000 0.246 826 L C 2.702 179.632 176.870 0.101 0.000 1.105 826 L CA 2.613 57.512 54.840 0.098 0.000 0.840 826 L CB -0.816 41.276 42.059 0.054 0.000 0.938 826 L HN 0.404 nan 8.230 nan 0.000 0.443 827 Q N -0.294 119.560 119.800 0.090 0.000 2.156 827 Q HA -0.276 4.063 4.340 -0.000 0.000 0.211 827 Q C 2.064 178.084 176.000 0.034 0.000 0.995 827 Q CA 2.286 58.138 55.803 0.083 0.000 0.877 827 Q CB -0.750 28.166 28.738 0.297 0.000 0.920 827 Q HN 0.628 nan 8.270 nan 0.000 0.416 828 L N -0.764 120.565 121.223 0.177 0.000 2.265 828 L HA -0.181 4.159 4.340 -0.000 0.000 0.215 828 L C 1.093 177.887 176.870 -0.127 0.000 1.117 828 L CA 1.826 56.752 54.840 0.142 0.000 0.782 828 L CB -0.155 41.926 42.059 0.036 0.000 0.914 828 L HN 0.294 nan 8.230 nan 0.000 0.441 829 Y N 0.364 120.676 120.300 0.019 0.000 2.396 829 Y HA -0.048 4.502 4.550 -0.000 0.000 0.292 829 Y C 2.625 178.490 175.900 -0.059 0.000 1.128 829 Y CA 0.815 58.906 58.100 -0.014 0.000 1.194 829 Y CB -0.225 38.216 38.460 -0.031 0.000 1.124 829 Y HN 0.297 nan 8.280 nan 0.000 0.543 830 E N 0.394 120.627 120.200 0.054 0.000 2.007 830 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 830 E C 2.372 178.836 176.600 -0.227 0.000 0.999 830 E CA 1.306 57.673 56.400 -0.054 0.000 0.811 830 E CB -0.752 28.899 29.700 -0.081 0.000 0.762 830 E HN 0.227 nan 8.360 nan 0.000 0.450 831 A N 1.760 124.346 122.820 -0.390 0.000 1.927 831 A HA -0.233 4.086 4.320 -0.000 0.000 0.220 831 A C 2.316 179.699 177.584 -0.334 0.000 1.185 831 A CA 1.963 53.640 52.037 -0.600 0.000 0.639 831 A CB -0.987 17.482 19.000 -0.885 0.000 0.820 831 A HN 0.394 nan 8.150 nan 0.000 0.451 832 L N -0.663 120.509 121.223 -0.084 0.000 1.956 832 L HA -0.177 4.163 4.340 -0.000 0.000 0.216 832 L C 2.353 179.282 176.870 0.098 0.000 1.073 832 L CA 3.066 57.973 54.840 0.113 0.000 0.762 832 L CB -1.340 40.831 42.059 0.186 0.000 0.889 832 L HN 0.392 nan 8.230 nan 0.000 0.433 833 T N -0.749 113.880 114.554 0.125 0.000 2.616 833 T HA -0.406 3.944 4.350 -0.000 0.000 0.261 833 T C 1.672 176.480 174.700 0.179 0.000 1.105 833 T CA 2.378 64.588 62.100 0.183 0.000 1.159 833 T CB -0.790 68.224 68.868 0.242 0.000 0.856 833 T HN 0.655 nan 8.240 nan 0.000 0.449 834 H N -0.409 118.625 119.070 -0.059 0.000 2.400 834 H HA -0.123 4.433 4.556 -0.000 0.000 0.295 834 H C 2.291 177.507 175.328 -0.187 0.000 1.118 834 H CA 1.323 57.287 56.048 -0.140 0.000 1.256 834 H CB -0.264 29.363 29.762 -0.224 0.000 1.365 834 H HN 0.241 nan 8.280 nan 0.000 0.502 835 V N -0.170 119.701 119.914 -0.072 0.000 2.237 835 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 835 V C 1.186 177.268 176.094 -0.020 0.000 1.046 835 V CA 1.491 63.709 62.300 -0.137 0.000 1.007 835 V CB -0.075 31.739 31.823 -0.016 0.000 0.638 835 V HN 0.161 nan 8.190 nan 0.000 0.445 836 S N -1.320 114.418 115.700 0.063 0.000 2.746 836 S HA 0.313 4.783 4.470 -0.000 0.000 0.273 836 S C 0.496 175.158 174.600 0.104 0.000 1.172 836 S CA -0.594 57.650 58.200 0.073 0.000 1.116 836 S CB 1.259 64.519 63.200 0.100 0.000 1.057 836 S HN 0.408 nan 8.310 nan 0.000 0.483 837 E N 2.817 123.057 120.200 0.068 0.000 2.333 837 E HA -0.151 4.199 4.350 -0.000 0.000 0.200 837 E C 0.963 177.627 176.600 0.107 0.000 1.010 837 E CA 1.334 57.780 56.400 0.078 0.000 0.841 837 E CB 0.031 29.733 29.700 0.002 0.000 0.757 837 E HN 0.653 nan 8.360 nan 0.000 0.508 838 D N -1.296 119.170 120.400 0.109 0.000 2.358 838 D HA -0.044 4.596 4.640 -0.000 0.000 0.241 838 D C 0.192 176.636 176.300 0.240 0.000 1.094 838 D CA 0.294 54.377 54.000 0.137 0.000 0.907 838 D CB -0.032 40.844 40.800 0.127 0.000 0.893 838 D HN 0.287 nan 8.370 nan 0.000 0.528 839 C N -0.528 118.923 119.300 0.252 0.000 3.038 839 C HA 0.125 4.585 4.460 -0.000 0.000 0.279 839 C C 2.050 177.164 174.990 0.206 0.000 1.276 839 C CA -0.822 58.404 59.018 0.346 0.000 1.697 839 C CB -1.325 26.601 27.740 0.309 0.000 2.032 839 C HN 0.303 nan 8.230 nan 0.000 0.636 840 F N 3.561 123.503 119.950 -0.012 0.000 2.147 840 F HA -0.142 4.385 4.527 -0.000 0.000 0.301 840 F C -0.746 174.945 175.800 -0.182 0.000 1.084 840 F CA 1.865 59.822 58.000 -0.071 0.000 1.268 840 F CB -1.329 37.624 39.000 -0.079 0.000 1.009 840 F HN 0.169 nan 8.300 nan 0.000 0.486 841 P HA -0.209 nan 4.420 nan 0.000 0.218 841 P C 1.578 178.623 177.300 -0.426 0.000 1.146 841 P CA 1.700 64.433 63.100 -0.610 0.000 0.820 841 P CB -0.073 30.646 31.700 -1.635 0.000 0.778 842 L N -1.965 119.111 121.223 -0.245 0.000 2.116 842 L HA -0.026 4.314 4.340 -0.000 0.000 0.200 842 L C 2.265 178.864 176.870 -0.452 0.000 1.084 842 L CA 0.476 55.167 54.840 -0.249 0.000 0.766 842 L CB -1.434 40.545 42.059 -0.133 0.000 0.930 842 L HN -0.097 nan 8.230 nan 0.000 0.453 843 L N 0.528 121.522 121.223 -0.382 0.000 2.211 843 L HA -0.279 4.061 4.340 -0.000 0.000 0.216 843 L C 1.700 178.275 176.870 -0.492 0.000 1.092 843 L CA 2.135 56.764 54.840 -0.352 0.000 0.767 843 L CB -0.666 41.230 42.059 -0.272 0.000 0.894 843 L HN 0.338 nan 8.230 nan 0.000 0.437 844 D N -1.079 118.904 120.400 -0.695 0.000 2.146 844 D HA -0.005 4.634 4.640 -0.000 0.000 0.209 844 D C 2.227 178.331 176.300 -0.327 0.000 0.973 844 D CA 1.259 54.894 54.000 -0.609 0.000 0.860 844 D CB -0.509 39.842 40.800 -0.748 0.000 1.015 844 D HN 0.310 nan 8.370 nan 0.000 0.465 845 G N 0.287 108.918 108.800 -0.283 0.000 2.550 845 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.222 845 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.222 845 G C 1.951 176.768 174.900 -0.140 0.000 1.113 845 G CA 1.274 46.271 45.100 -0.172 0.000 0.748 845 G HN 0.491 nan 8.290 nan 0.000 0.585 846 C N 0.407 119.590 119.300 -0.196 0.000 2.455 846 C HA 0.013 4.473 4.460 -0.000 0.000 0.281 846 C C 3.036 177.986 174.990 -0.067 0.000 1.237 846 C CA 1.390 60.336 59.018 -0.120 0.000 1.726 846 C CB -0.934 26.700 27.740 -0.176 0.000 2.068 846 C HN 0.549 nan 8.230 nan 0.000 0.466 847 R N 0.602 121.036 120.500 -0.110 0.000 2.170 847 R HA -0.138 4.202 4.340 -0.000 0.000 0.242 847 R C 2.194 178.435 176.300 -0.099 0.000 1.145 847 R CA 1.600 57.649 56.100 -0.085 0.000 0.984 847 R CB -0.253 29.983 30.300 -0.108 0.000 0.869 847 R HN 0.652 nan 8.270 nan 0.000 0.455 848 K N -0.111 120.214 120.400 -0.125 0.000 2.288 848 K HA -0.034 4.286 4.320 -0.000 0.000 0.201 848 K C 1.303 177.766 176.600 -0.227 0.000 1.048 848 K CA 1.033 57.225 56.287 -0.157 0.000 0.956 848 K CB -0.014 32.404 32.500 -0.136 0.000 0.746 848 K HN 0.391 nan 8.250 nan 0.000 0.461 849 N N 0.497 119.113 118.700 -0.140 0.000 2.387 849 N HA -0.032 4.708 4.740 -0.000 0.000 0.176 849 N C 1.290 176.744 175.510 -0.094 0.000 1.022 849 N CA -0.093 52.868 53.050 -0.148 0.000 0.883 849 N CB 0.239 38.831 38.487 0.176 0.000 1.019 849 N HN -0.034 nan 8.380 nan 0.000 0.435 850 R N 1.801 122.332 120.500 0.051 0.000 2.849 850 R HA 0.046 4.385 4.340 -0.000 0.000 0.238 850 R C 0.200 176.513 176.300 0.021 0.000 1.403 850 R CA 0.504 56.689 56.100 0.141 0.000 1.303 850 R CB -0.062 30.311 30.300 0.121 0.000 1.191 850 R HN 0.430 nan 8.270 nan 0.000 0.533 851 Q N -1.688 118.036 119.800 -0.126 0.000 2.043 851 Q HA 0.132 4.472 4.340 -0.000 0.000 0.219 851 Q C 0.942 176.765 176.000 -0.295 0.000 0.762 851 Q CA -0.340 55.369 55.803 -0.158 0.000 0.943 851 Q CB 0.874 29.517 28.738 -0.159 0.000 1.194 851 Q HN 0.014 nan 8.270 nan 0.000 0.447 852 K N -0.165 119.902 120.400 -0.554 0.000 2.276 852 K HA 0.047 4.367 4.320 -0.000 0.000 0.198 852 K C 1.234 177.506 176.600 -0.546 0.000 1.052 852 K CA 0.591 56.330 56.287 -0.914 0.000 0.984 852 K CB 0.147 31.299 32.500 -2.246 0.000 0.836 852 K HN 0.224 nan 8.250 nan 0.000 0.490 853 W N 2.018 123.233 121.300 -0.141 0.000 2.453 853 W HA -0.038 4.622 4.660 -0.000 0.000 0.289 853 W C 2.178 178.707 176.519 0.017 0.000 1.215 853 W CA -0.024 57.355 57.345 0.055 0.000 1.297 853 W CB 0.113 29.640 29.460 0.111 0.000 1.113 853 W HN 0.024 nan 8.180 nan 0.000 0.551 854 Q N 0.172 120.081 119.800 0.181 0.000 2.291 854 Q HA -0.090 4.250 4.340 -0.000 0.000 0.205 854 Q C 2.077 178.109 176.000 0.053 0.000 0.970 854 Q CA 1.488 57.354 55.803 0.104 0.000 0.876 854 Q CB -0.457 28.312 28.738 0.051 0.000 0.935 854 Q HN 0.373 nan 8.270 nan 0.000 0.455 855 A N 0.176 122.998 122.820 0.002 0.000 1.844 855 A HA -0.028 4.292 4.320 -0.000 0.000 0.212 855 A C 2.176 179.783 177.584 0.038 0.000 1.221 855 A CA 0.430 52.455 52.037 -0.019 0.000 0.607 855 A CB -0.745 18.194 19.000 -0.101 0.000 0.878 855 A HN 0.280 nan 8.150 nan 0.000 0.451 856 L N -0.187 121.079 121.223 0.073 0.000 2.051 856 L HA -0.280 4.060 4.340 -0.000 0.000 0.214 856 L C 3.012 179.980 176.870 0.163 0.000 1.076 856 L CA 1.483 56.412 54.840 0.148 0.000 0.758 856 L CB -0.362 41.858 42.059 0.267 0.000 0.890 856 L HN 0.459 nan 8.230 nan 0.000 0.433 857 A N -1.019 121.916 122.820 0.191 0.000 1.969 857 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 857 A C 1.957 179.600 177.584 0.099 0.000 1.169 857 A CA 1.142 53.271 52.037 0.154 0.000 0.635 857 A CB -0.338 18.762 19.000 0.167 0.000 0.810 857 A HN 0.303 nan 8.150 nan 0.000 0.445 858 E N 0.098 120.345 120.200 0.079 0.000 2.482 858 E HA -0.021 4.328 4.350 -0.000 0.000 0.200 858 E C 0.809 177.438 176.600 0.048 0.000 1.147 858 E CA 0.432 56.864 56.400 0.053 0.000 0.912 858 E CB -0.213 29.509 29.700 0.036 0.000 0.938 858 E HN 0.708 nan 8.360 nan 0.000 0.519 859 Q N -0.556 119.279 119.800 0.059 0.000 2.110 859 Q HA 0.142 4.482 4.340 -0.000 0.000 0.232 859 Q C -0.241 175.792 176.000 0.055 0.000 0.810 859 Q CA -0.216 55.619 55.803 0.053 0.000 1.083 859 Q CB 0.867 29.638 28.738 0.056 0.000 1.193 859 Q HN 0.073 nan 8.270 nan 0.000 0.471 860 Q N 0.000 119.834 119.800 0.057 0.000 2.315 860 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 860 Q CA 0.000 55.835 55.803 0.054 0.000 1.022 860 Q CB 0.000 28.776 28.738 0.062 0.000 1.108 860 Q HN 0.000 nan 8.270 nan 0.000 0.481