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 1t9s_1_B DATA FIRST_RESID 534 DATA SEQUENCE EEETRELQSL AAAVVPSAQT LKITDFSFSD FELSDLETAL CTIRMFTDLN DATA SEQUENCE LVQNFQMKHE VLCRWILSVK KNYRKNVAYH NWRHAFNTAQ CMFAALKAGK DATA SEQUENCE IQNKLTDLEI LALLIAALSH DLDHPGVSNQ FLINTNSELA LMNDESVLEH DATA SEQUENCE HHFDQCLMIL NSPGNQILSG LSIEEYKTTL KIIKQAILAT DLALYIKRRG DATA SEQUENCE EFFELIRKNQ FNLEDPHQKE LFLAMLMTAC DLSAITKPWP IQQRIAELVA DATA SEQUENCE TEFFDQGDRE RKELNIEPTD LMNREKKNKI PSMQVGFIDA ICLQLYEALT DATA SEQUENCE HVSEDCFPLL DGCRKNRQKW QALAE 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 534 E HA 0.000 nan 4.350 nan 0.000 0.291 534 E C 0.000 176.585 176.600 -0.026 0.000 1.382 534 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 534 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 535 E N 2.205 122.388 120.200 -0.029 0.000 2.072 535 E HA -0.098 4.251 4.350 -0.002 0.000 0.191 535 E C 0.901 177.476 176.600 -0.042 0.000 0.985 535 E CA 2.125 58.505 56.400 -0.034 0.000 0.801 535 E CB 0.151 29.831 29.700 -0.034 0.000 0.750 535 E HN 0.597 nan 8.360 nan 0.000 0.452 536 E N -0.752 119.421 120.200 -0.045 0.000 2.150 536 E HA -0.110 4.239 4.350 -0.002 0.000 0.193 536 E C 1.764 178.334 176.600 -0.050 0.000 0.985 536 E CA 1.452 57.819 56.400 -0.055 0.000 0.814 536 E CB 0.033 29.699 29.700 -0.057 0.000 0.752 536 E HN 0.276 nan 8.360 nan 0.000 0.466 537 T N 0.339 114.870 114.554 -0.039 0.000 3.023 537 T HA -0.061 4.288 4.350 -0.002 0.000 0.266 537 T C 1.701 176.383 174.700 -0.030 0.000 1.093 537 T CA 0.512 62.593 62.100 -0.033 0.000 1.129 537 T CB 0.043 68.895 68.868 -0.025 0.000 0.899 537 T HN 0.064 nan 8.240 nan 0.000 0.491 538 R N 0.875 121.356 120.500 -0.031 0.000 2.200 538 R HA 0.086 4.425 4.340 -0.002 0.000 0.208 538 R C 2.196 178.476 176.300 -0.033 0.000 1.033 538 R CA 0.770 56.853 56.100 -0.028 0.000 1.000 538 R CB 0.064 30.349 30.300 -0.026 0.000 0.906 538 R HN 0.420 nan 8.270 nan 0.000 0.462 539 E N 0.352 120.526 120.200 -0.045 0.000 2.122 539 E HA -0.110 4.239 4.350 -0.002 0.000 0.190 539 E C 1.932 178.498 176.600 -0.057 0.000 0.977 539 E CA 0.261 56.628 56.400 -0.056 0.000 0.820 539 E CB 0.172 29.828 29.700 -0.073 0.000 0.770 539 E HN 0.244 nan 8.360 nan 0.000 0.462 540 L N 0.899 122.090 121.223 -0.054 0.000 2.072 540 L HA -0.166 4.173 4.340 -0.002 0.000 0.205 540 L C 2.078 178.929 176.870 -0.032 0.000 1.079 540 L CA 1.592 56.401 54.840 -0.052 0.000 0.752 540 L CB -0.339 41.691 42.059 -0.049 0.000 0.906 540 L HN 0.246 nan 8.230 nan 0.000 0.436 541 Q N -0.993 118.794 119.800 -0.022 0.000 2.119 541 Q HA -0.144 4.195 4.340 -0.002 0.000 0.201 541 Q C 2.271 178.271 176.000 0.000 0.000 0.972 541 Q CA 1.650 57.450 55.803 -0.006 0.000 0.847 541 Q CB 0.104 28.838 28.738 -0.006 0.000 0.903 541 Q HN 0.427 nan 8.270 nan 0.000 0.433 542 S N 0.833 116.527 115.700 -0.010 0.000 2.355 542 S HA -0.115 4.354 4.470 -0.002 0.000 0.222 542 S C 1.778 176.379 174.600 0.002 0.000 1.031 542 S CA 0.821 59.017 58.200 -0.006 0.000 0.993 542 S CB -0.192 62.998 63.200 -0.018 0.000 0.859 542 S HN 0.256 nan 8.310 nan 0.000 0.453 543 L N 2.017 123.233 121.223 -0.011 0.000 2.017 543 L HA 0.044 4.383 4.340 -0.002 0.000 0.208 543 L C 2.280 179.173 176.870 0.039 0.000 1.073 543 L CA 2.046 56.883 54.840 -0.005 0.000 0.745 543 L CB -1.060 40.971 42.059 -0.046 0.000 0.894 543 L HN 0.234 nan 8.230 nan 0.000 0.432 544 A N -0.676 122.165 122.820 0.035 0.000 1.972 544 A HA 0.008 4.327 4.320 -0.002 0.000 0.219 544 A C 2.313 180.011 177.584 0.189 0.000 1.169 544 A CA 1.560 53.672 52.037 0.124 0.000 0.635 544 A CB -0.952 18.094 19.000 0.076 0.000 0.810 544 A HN 0.580 nan 8.150 nan 0.000 0.446 545 A N -0.749 122.127 122.820 0.092 0.000 2.132 545 A HA 0.603 4.922 4.320 -0.002 0.000 0.213 545 A C 1.377 178.989 177.584 0.048 0.000 1.154 545 A CA 0.699 52.770 52.037 0.057 0.000 0.753 545 A CB -0.658 18.360 19.000 0.030 0.000 0.826 545 A HN 0.923 nan 8.150 nan 0.000 0.469 546 A N 0.438 123.295 122.820 0.062 0.000 2.445 546 A HA 0.465 4.784 4.320 -0.002 0.000 0.242 546 A C 0.645 178.259 177.584 0.050 0.000 1.075 546 A CA 0.225 52.290 52.037 0.047 0.000 0.777 546 A CB -0.226 18.800 19.000 0.044 0.000 1.013 546 A HN 1.281 nan 8.150 nan 0.000 0.493 547 V N 1.241 121.173 119.914 0.030 0.000 2.686 547 V HA 0.485 4.604 4.120 -0.002 0.000 0.295 547 V C 0.173 176.292 176.094 0.040 0.000 1.055 547 V CA -0.573 61.742 62.300 0.024 0.000 1.050 547 V CB 0.855 32.687 31.823 0.014 0.000 0.984 547 V HN 0.574 nan 8.190 nan 0.000 0.482 548 V N 6.544 126.485 119.914 0.045 0.000 2.348 548 V HA 0.359 4.478 4.120 -0.002 0.000 0.270 548 V C -1.725 174.395 176.094 0.043 0.000 1.037 548 V CA -1.103 61.232 62.300 0.058 0.000 0.872 548 V CB 0.453 32.324 31.823 0.080 0.000 1.002 548 V HN 0.955 nan 8.190 nan 0.000 0.464 549 P HA 0.233 nan 4.420 nan 0.000 0.272 549 P C 0.089 177.411 177.300 0.035 0.000 1.230 549 P CA -0.279 62.843 63.100 0.037 0.000 0.788 549 P CB 0.410 32.134 31.700 0.040 0.000 0.949 550 S N 0.239 115.960 115.700 0.035 0.000 2.580 550 S HA 0.219 4.688 4.470 -0.002 0.000 0.266 550 S C 1.389 176.009 174.600 0.033 0.000 1.354 550 S CA 0.009 58.232 58.200 0.038 0.000 1.008 550 S CB 0.243 63.467 63.200 0.040 0.000 0.898 550 S HN 0.525 nan 8.310 nan 0.000 0.555 551 A N 0.771 123.614 122.820 0.039 0.000 1.933 551 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 551 A C 2.322 179.937 177.584 0.051 0.000 1.175 551 A CA 1.735 53.791 52.037 0.030 0.000 0.628 551 A CB -1.128 17.945 19.000 0.122 0.000 0.814 551 A HN 0.984 nan 8.150 nan 0.000 0.444 552 Q N -0.678 119.157 119.800 0.058 0.000 2.020 552 Q HA -0.183 4.156 4.340 -0.002 0.000 0.202 552 Q C 2.019 178.055 176.000 0.059 0.000 0.982 552 Q CA 2.333 58.170 55.803 0.056 0.000 0.838 552 Q CB -0.455 28.312 28.738 0.047 0.000 0.899 552 Q HN 0.531 nan 8.270 nan 0.000 0.423 553 T N 1.530 116.116 114.554 0.053 0.000 2.720 553 T HA -0.131 4.218 4.350 -0.002 0.000 0.268 553 T C 1.670 176.415 174.700 0.076 0.000 1.037 553 T CA 1.417 63.550 62.100 0.055 0.000 1.144 553 T CB -0.139 68.756 68.868 0.046 0.000 0.864 553 T HN 0.281 nan 8.240 nan 0.000 0.444 554 L N 0.131 121.403 121.223 0.081 0.000 2.492 554 L HA 0.154 4.493 4.340 -0.002 0.000 0.223 554 L C 0.977 177.970 176.870 0.205 0.000 1.132 554 L CA 0.463 55.379 54.840 0.128 0.000 0.850 554 L CB -0.303 41.803 42.059 0.078 0.000 0.966 554 L HN 0.259 nan 8.230 nan 0.000 0.454 555 K N -0.277 120.213 120.400 0.150 0.000 3.209 555 K HA -0.220 4.099 4.320 -0.002 0.000 0.289 555 K C 1.018 177.730 176.600 0.186 0.000 1.191 555 K CA 1.039 57.440 56.287 0.191 0.000 0.851 555 K CB -2.102 30.537 32.500 0.233 0.000 1.242 555 K HN 0.544 nan 8.250 nan 0.000 0.480 556 I N -3.587 116.971 120.570 -0.021 0.000 3.291 556 I HA -0.050 4.119 4.170 -0.002 0.000 0.279 556 I C 1.406 177.506 176.117 -0.030 0.000 1.294 556 I CA 0.848 61.971 61.300 -0.296 0.000 1.428 556 I CB -0.017 37.650 38.000 -0.555 0.000 1.070 556 I HN -0.034 nan 8.210 nan 0.000 0.478 557 T N 0.611 115.206 114.554 0.068 0.000 3.088 557 T HA 0.069 4.418 4.350 -0.002 0.000 0.259 557 T C 0.348 174.940 174.700 -0.180 0.000 1.122 557 T CA 0.332 62.438 62.100 0.011 0.000 1.095 557 T CB -0.337 68.552 68.868 0.035 0.000 0.930 557 T HN 0.399 nan 8.240 nan 0.000 0.508 558 D N 0.775 121.124 120.400 -0.085 0.000 2.225 558 D HA 0.233 4.872 4.640 -0.002 0.000 0.248 558 D C 0.414 176.672 176.300 -0.070 0.000 1.096 558 D CA -0.457 53.508 54.000 -0.060 0.000 0.863 558 D CB 1.181 42.023 40.800 0.070 0.000 1.156 558 D HN 0.156 nan 8.370 nan 0.000 0.450 559 F N 0.763 120.736 119.950 0.039 0.000 2.333 559 F HA -0.166 4.360 4.527 -0.001 0.000 0.300 559 F C 2.440 178.257 175.800 0.029 0.000 1.083 559 F CA 0.667 58.674 58.000 0.012 0.000 1.395 559 F CB 0.034 39.010 39.000 -0.040 0.000 1.056 559 F HN 0.263 nan 8.300 nan 0.000 0.529 560 S N -0.401 115.417 115.700 0.197 0.000 2.660 560 S HA 0.017 4.486 4.470 -0.002 0.000 0.227 560 S C 0.350 175.023 174.600 0.121 0.000 0.948 560 S CA -0.633 57.641 58.200 0.123 0.000 0.948 560 S CB -1.420 61.826 63.200 0.077 0.000 0.779 560 S HN 0.213 nan 8.310 nan 0.000 0.487 561 F N 3.229 123.183 119.950 0.006 0.000 2.629 561 F HA 0.383 4.909 4.527 -0.002 0.000 0.377 561 F C 0.329 176.130 175.800 0.002 0.000 1.101 561 F CA 0.276 58.272 58.000 -0.006 0.000 1.301 561 F CB 0.528 39.502 39.000 -0.044 0.000 1.062 561 F HN 0.194 nan 8.300 nan 0.000 0.583 562 S N 4.297 119.480 115.700 -0.863 0.000 2.532 562 S HA 0.246 4.715 4.470 -0.002 0.000 0.299 562 S C 0.208 174.235 174.600 -0.955 0.000 1.105 562 S CA -0.402 57.411 58.200 -0.645 0.000 1.018 562 S CB 0.988 64.022 63.200 -0.276 0.000 1.021 562 S HN 0.808 nan 8.310 nan 0.000 0.483 563 D N 3.718 123.852 120.400 -0.443 0.000 2.349 563 D HA -0.056 4.583 4.640 -0.002 0.000 0.214 563 D C 1.256 177.570 176.300 0.024 0.000 1.063 563 D CA -0.047 53.899 54.000 -0.089 0.000 0.847 563 D CB -0.148 40.828 40.800 0.294 0.000 0.933 563 D HN 0.521 nan 8.370 nan 0.000 0.513 564 F N 2.800 122.668 119.950 -0.138 0.000 2.202 564 F HA -0.140 4.386 4.527 -0.001 0.000 0.301 564 F C 1.781 177.540 175.800 -0.070 0.000 1.082 564 F CA 1.281 59.229 58.000 -0.088 0.000 1.313 564 F CB 0.128 39.071 39.000 -0.096 0.000 1.024 564 F HN -0.103 nan 8.300 nan 0.000 0.495 565 E N 0.473 120.604 120.200 -0.116 0.000 2.465 565 E HA 0.113 4.462 4.350 -0.002 0.000 0.191 565 E C 0.277 176.799 176.600 -0.131 0.000 1.053 565 E CA 0.116 56.409 56.400 -0.178 0.000 0.869 565 E CB -0.250 29.400 29.700 -0.083 0.000 0.977 565 E HN 0.351 nan 8.360 nan 0.000 0.483 566 L N 1.987 123.151 121.223 -0.098 0.000 2.307 566 L HA 0.213 4.552 4.340 -0.002 0.000 0.282 566 L C 0.880 177.706 176.870 -0.073 0.000 1.051 566 L CA -0.727 54.083 54.840 -0.051 0.000 0.804 566 L CB 1.379 43.449 42.059 0.017 0.000 1.197 566 L HN -0.024 nan 8.230 nan 0.000 0.431 567 S N 0.146 115.809 115.700 -0.062 0.000 2.634 567 S HA 0.094 4.563 4.470 -0.002 0.000 0.261 567 S C 0.543 175.110 174.600 -0.055 0.000 1.271 567 S CA -0.617 57.545 58.200 -0.063 0.000 0.985 567 S CB 1.199 64.366 63.200 -0.056 0.000 0.968 567 S HN 0.600 nan 8.310 nan 0.000 0.568 568 D N 0.114 120.482 120.400 -0.054 0.000 2.117 568 D HA -0.079 4.560 4.640 -0.002 0.000 0.197 568 D C 1.774 178.021 176.300 -0.088 0.000 0.987 568 D CA 1.061 55.025 54.000 -0.062 0.000 0.829 568 D CB -0.508 40.231 40.800 -0.103 0.000 0.961 568 D HN 0.463 nan 8.370 nan 0.000 0.460 569 L N 1.312 122.489 121.223 -0.078 0.000 2.042 569 L HA -0.168 4.171 4.340 -0.002 0.000 0.210 569 L C 1.798 178.643 176.870 -0.042 0.000 1.076 569 L CA 1.828 56.629 54.840 -0.065 0.000 0.749 569 L CB -0.521 41.509 42.059 -0.048 0.000 0.893 569 L HN -0.003 nan 8.230 nan 0.000 0.432 570 E N -0.870 119.309 120.200 -0.034 0.000 2.077 570 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 570 E C 2.045 178.634 176.600 -0.018 0.000 0.989 570 E CA 1.817 58.213 56.400 -0.006 0.000 0.800 570 E CB -0.282 29.423 29.700 0.008 0.000 0.746 570 E HN 0.783 nan 8.360 nan 0.000 0.452 571 T N -0.860 113.615 114.554 -0.131 0.000 2.833 571 T HA -0.057 4.292 4.350 -0.002 0.000 0.269 571 T C 2.045 176.665 174.700 -0.133 0.000 1.054 571 T CA 1.020 62.848 62.100 -0.453 0.000 1.135 571 T CB -0.162 68.181 68.868 -0.874 0.000 0.869 571 T HN 0.145 nan 8.240 nan 0.000 0.466 572 A N 1.491 124.298 122.820 -0.022 0.000 1.930 572 A HA 0.232 4.552 4.320 -0.002 0.000 0.217 572 A C 2.445 180.077 177.584 0.081 0.000 1.175 572 A CA 1.105 53.164 52.037 0.036 0.000 0.627 572 A CB -0.837 18.121 19.000 -0.071 0.000 0.815 572 A HN 0.536 nan 8.150 nan 0.000 0.443 573 L N -0.917 120.340 121.223 0.056 0.000 2.093 573 L HA -0.231 4.108 4.340 -0.002 0.000 0.208 573 L C 2.671 179.603 176.870 0.102 0.000 1.085 573 L CA 1.098 55.983 54.840 0.076 0.000 0.755 573 L CB -0.589 41.504 42.059 0.058 0.000 0.904 573 L HN 0.484 nan 8.230 nan 0.000 0.435 574 C N -0.625 118.754 119.300 0.131 0.000 2.425 574 C HA -0.163 4.297 4.460 -0.002 0.000 0.277 574 C C 2.921 177.991 174.990 0.134 0.000 1.280 574 C CA 1.459 60.561 59.018 0.140 0.000 1.744 574 C CB -0.835 27.105 27.740 0.333 0.000 1.989 574 C HN 0.534 nan 8.230 nan 0.000 0.491 575 T N 1.152 115.877 114.554 0.285 0.000 2.777 575 T HA -0.065 4.284 4.350 -0.002 0.000 0.266 575 T C 1.622 176.534 174.700 0.353 0.000 1.040 575 T CA 1.246 63.560 62.100 0.355 0.000 1.141 575 T CB -0.244 68.926 68.868 0.503 0.000 0.868 575 T HN 0.481 nan 8.240 nan 0.000 0.444 576 I N 0.901 121.619 120.570 0.246 0.000 2.226 576 I HA -0.170 3.999 4.170 -0.002 0.000 0.245 576 I C 2.767 179.008 176.117 0.207 0.000 1.100 576 I CA 1.065 62.499 61.300 0.224 0.000 1.374 576 I CB -0.239 37.853 38.000 0.154 0.000 1.057 576 I HN 0.054 nan 8.210 nan 0.000 0.413 577 R N 1.192 121.754 120.500 0.103 0.000 2.120 577 R HA -0.108 4.231 4.340 -0.002 0.000 0.234 577 R C 2.070 178.328 176.300 -0.069 0.000 1.123 577 R CA 1.676 57.787 56.100 0.017 0.000 0.975 577 R CB -0.431 29.837 30.300 -0.053 0.000 0.866 577 R HN 0.284 nan 8.270 nan 0.000 0.446 578 M N -1.059 118.441 119.600 -0.168 0.000 2.086 578 M HA -0.091 4.388 4.480 -0.002 0.000 0.261 578 M C 1.790 178.122 176.300 0.053 0.000 1.067 578 M CA 1.753 56.879 55.300 -0.290 0.000 1.116 578 M CB -0.385 32.032 32.600 -0.305 0.000 1.348 578 M HN 0.061 nan 8.290 nan 0.000 0.407 579 F N 0.294 120.297 119.950 0.089 0.000 2.171 579 F HA -0.194 4.332 4.527 -0.001 0.000 0.300 579 F C 2.595 178.471 175.800 0.127 0.000 1.090 579 F CA 1.508 59.583 58.000 0.124 0.000 1.293 579 F CB -0.773 38.294 39.000 0.111 0.000 1.013 579 F HN 0.139 nan 8.300 nan 0.000 0.486 580 T N -1.067 113.654 114.554 0.279 0.000 2.732 580 T HA -0.153 4.196 4.350 -0.002 0.000 0.261 580 T C 1.323 176.123 174.700 0.168 0.000 1.040 580 T CA 1.610 63.828 62.100 0.198 0.000 1.145 580 T CB -0.319 68.643 68.868 0.157 0.000 0.866 580 T HN 0.070 nan 8.240 nan 0.000 0.427 581 D N 0.811 121.327 120.400 0.194 0.000 2.312 581 D HA 0.083 4.722 4.640 -0.002 0.000 0.211 581 D C 1.440 177.853 176.300 0.188 0.000 0.964 581 D CA 0.388 54.516 54.000 0.212 0.000 0.877 581 D CB -0.154 40.840 40.800 0.323 0.000 0.924 581 D HN 0.308 nan 8.370 nan 0.000 0.515 582 L N 0.288 121.630 121.223 0.198 0.000 2.629 582 L HA 0.106 4.446 4.340 -0.002 0.000 0.230 582 L C 0.183 177.112 176.870 0.097 0.000 1.151 582 L CA -0.061 54.845 54.840 0.110 0.000 0.924 582 L CB -0.149 41.965 42.059 0.091 0.000 1.137 582 L HN -0.045 nan 8.230 nan 0.000 0.457 583 N N -0.629 118.134 118.700 0.105 0.000 2.753 583 N HA -0.232 4.507 4.740 -0.002 0.000 0.251 583 N C 0.937 176.500 175.510 0.088 0.000 1.097 583 N CA 0.889 53.982 53.050 0.073 0.000 0.786 583 N CB -1.505 36.995 38.487 0.021 0.000 1.137 583 N HN 0.362 nan 8.380 nan 0.000 0.566 584 L N -0.492 120.848 121.223 0.194 0.000 2.109 584 L HA -0.046 4.293 4.340 -0.002 0.000 0.207 584 L C 2.195 179.258 176.870 0.322 0.000 1.086 584 L CA 0.935 55.983 54.840 0.346 0.000 0.760 584 L CB -0.200 42.117 42.059 0.430 0.000 0.910 584 L HN 0.040 nan 8.230 nan 0.000 0.437 585 V N -0.160 119.903 119.914 0.248 0.000 2.343 585 V HA -0.298 3.821 4.120 -0.002 0.000 0.247 585 V C 2.446 178.603 176.094 0.105 0.000 1.051 585 V CA 1.995 64.402 62.300 0.178 0.000 1.036 585 V CB -0.455 31.465 31.823 0.161 0.000 0.654 585 V HN 0.452 nan 8.190 nan 0.000 0.451 586 Q N 0.694 120.529 119.800 0.059 0.000 2.049 586 Q HA -0.127 4.212 4.340 -0.002 0.000 0.198 586 Q C 1.997 177.946 176.000 -0.085 0.000 0.971 586 Q CA 1.861 57.663 55.803 -0.002 0.000 0.833 586 Q CB -0.337 28.397 28.738 -0.007 0.000 0.896 586 Q HN 0.581 nan 8.270 nan 0.000 0.434 587 N N -0.689 117.891 118.700 -0.200 0.000 2.309 587 N HA -0.070 4.669 4.740 -0.002 0.000 0.182 587 N C 0.160 175.241 175.510 -0.715 0.000 1.018 587 N CA 0.903 53.647 53.050 -0.511 0.000 0.876 587 N CB 0.078 38.123 38.487 -0.737 0.000 0.972 587 N HN 0.317 nan 8.380 nan 0.000 0.434 588 F N 0.632 120.609 119.950 0.045 0.000 2.698 588 F HA 0.278 4.804 4.527 -0.002 0.000 0.304 588 F C 0.229 176.044 175.800 0.025 0.000 1.108 588 F CA -0.493 57.530 58.000 0.037 0.000 1.263 588 F CB 0.234 39.260 39.000 0.044 0.000 1.013 588 F HN -0.268 nan 8.300 nan 0.000 0.532 589 Q N 0.770 120.636 119.800 0.109 0.000 2.451 589 Q HA -0.217 4.122 4.340 -0.002 0.000 0.305 589 Q C -0.244 175.802 176.000 0.078 0.000 1.345 589 Q CA 0.762 56.610 55.803 0.075 0.000 0.854 589 Q CB -1.742 27.033 28.738 0.060 0.000 1.162 589 Q HN 0.566 nan 8.270 nan 0.000 0.440 590 M N 0.903 120.556 119.600 0.088 0.000 2.188 590 M HA 0.144 4.623 4.480 -0.002 0.000 0.354 590 M C 0.715 177.040 176.300 0.042 0.000 1.342 590 M CA 0.599 55.927 55.300 0.047 0.000 1.117 590 M CB 0.540 33.159 32.600 0.032 0.000 1.670 590 M HN -0.115 nan 8.290 nan 0.000 0.466 591 K N 1.694 122.108 120.400 0.024 0.000 2.322 591 K HA 0.017 4.336 4.320 -0.002 0.000 0.283 591 K C 0.736 177.369 176.600 0.055 0.000 1.042 591 K CA -0.208 56.105 56.287 0.043 0.000 0.958 591 K CB 0.787 33.302 32.500 0.025 0.000 0.984 591 K HN 0.545 nan 8.250 nan 0.000 0.473 592 H N 2.653 121.720 119.070 -0.005 0.000 2.319 592 H HA -0.207 4.348 4.556 -0.002 0.000 0.297 592 H C 1.780 177.104 175.328 -0.008 0.000 1.097 592 H CA 2.355 58.401 56.048 -0.005 0.000 1.285 592 H CB 0.336 30.100 29.762 0.004 0.000 1.368 592 H HN 0.783 nan 8.280 nan 0.000 0.495 593 E N -0.631 119.579 120.200 0.016 0.000 2.077 593 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 593 E C 2.268 178.831 176.600 -0.062 0.000 0.989 593 E CA 1.340 57.716 56.400 -0.040 0.000 0.800 593 E CB 0.045 29.754 29.700 0.015 0.000 0.746 593 E HN 0.355 nan 8.360 nan 0.000 0.452 594 V N 1.147 121.038 119.914 -0.038 0.000 2.358 594 V HA -0.241 3.878 4.120 -0.002 0.000 0.246 594 V C 2.386 178.460 176.094 -0.033 0.000 1.047 594 V CA 1.467 63.752 62.300 -0.027 0.000 1.035 594 V CB -0.457 31.351 31.823 -0.026 0.000 0.658 594 V HN 0.333 nan 8.190 nan 0.000 0.452 595 L N -0.298 120.864 121.223 -0.102 0.000 2.056 595 L HA -0.143 4.196 4.340 -0.002 0.000 0.207 595 L C 2.384 179.209 176.870 -0.075 0.000 1.078 595 L CA 2.033 56.787 54.840 -0.143 0.000 0.749 595 L CB -0.766 41.145 42.059 -0.246 0.000 0.901 595 L HN 0.336 nan 8.230 nan 0.000 0.433 596 C N -0.514 118.684 119.300 -0.170 0.000 2.432 596 C HA -0.138 4.321 4.460 -0.002 0.000 0.277 596 C C 2.915 177.856 174.990 -0.082 0.000 1.249 596 C CA 1.118 60.041 59.018 -0.159 0.000 1.725 596 C CB -0.981 26.619 27.740 -0.235 0.000 2.028 596 C HN 0.574 nan 8.230 nan 0.000 0.477 597 R N -0.852 119.618 120.500 -0.050 0.000 2.081 597 R HA -0.201 4.138 4.340 -0.002 0.000 0.235 597 R C 2.178 178.475 176.300 -0.005 0.000 1.131 597 R CA 2.051 58.130 56.100 -0.033 0.000 0.960 597 R CB -0.445 29.847 30.300 -0.012 0.000 0.856 597 R HN 0.730 nan 8.270 nan 0.000 0.436 598 W N 1.060 122.284 121.300 -0.127 0.000 2.358 598 W HA -0.141 4.518 4.660 -0.002 0.000 0.303 598 W C 1.604 178.061 176.519 -0.103 0.000 1.208 598 W CA 1.464 58.744 57.345 -0.108 0.000 1.274 598 W CB -0.247 29.142 29.460 -0.117 0.000 1.138 598 W HN 0.032 nan 8.180 nan 0.000 0.515 599 I N 0.441 120.985 120.570 -0.042 0.000 2.226 599 I HA -0.356 3.813 4.170 -0.002 0.000 0.245 599 I C 2.402 178.269 176.117 -0.416 0.000 1.100 599 I CA 1.406 62.563 61.300 -0.238 0.000 1.374 599 I CB -0.708 37.286 38.000 -0.010 0.000 1.057 599 I HN 0.015 nan 8.210 nan 0.000 0.413 600 L N -0.416 120.621 121.223 -0.309 0.000 2.093 600 L HA -0.177 4.163 4.340 -0.002 0.000 0.208 600 L C 2.624 179.289 176.870 -0.341 0.000 1.085 600 L CA 1.036 55.677 54.840 -0.332 0.000 0.755 600 L CB -0.522 41.406 42.059 -0.220 0.000 0.904 600 L HN 0.175 nan 8.230 nan 0.000 0.435 601 S N -0.552 114.956 115.700 -0.319 0.000 2.368 601 S HA -0.124 4.345 4.470 -0.002 0.000 0.224 601 S C 2.044 176.436 174.600 -0.347 0.000 1.029 601 S CA 0.988 59.016 58.200 -0.287 0.000 0.988 601 S CB -0.087 62.970 63.200 -0.239 0.000 0.838 601 S HN 0.141 nan 8.310 nan 0.000 0.462 602 V N 2.077 121.682 119.914 -0.515 0.000 2.261 602 V HA -0.198 3.921 4.120 -0.002 0.000 0.246 602 V C 2.391 178.373 176.094 -0.187 0.000 1.047 602 V CA 1.981 64.037 62.300 -0.406 0.000 1.015 602 V CB -0.550 30.926 31.823 -0.578 0.000 0.642 602 V HN 0.448 nan 8.190 nan 0.000 0.446 603 K N 0.483 120.584 120.400 -0.499 0.000 2.103 603 K HA -0.269 4.050 4.320 -0.002 0.000 0.207 603 K C 2.246 178.691 176.600 -0.258 0.000 1.048 603 K CA 2.028 57.903 56.287 -0.688 0.000 0.930 603 K CB -0.226 31.456 32.500 -1.364 0.000 0.716 603 K HN 0.382 nan 8.250 nan 0.000 0.444 604 K N 0.166 120.417 120.400 -0.249 0.000 2.211 604 K HA -0.070 4.249 4.320 -0.002 0.000 0.203 604 K C 0.991 177.543 176.600 -0.081 0.000 1.050 604 K CA 1.147 57.344 56.287 -0.150 0.000 0.945 604 K CB 0.085 32.489 32.500 -0.160 0.000 0.732 604 K HN 0.224 nan 8.250 nan 0.000 0.451 605 N N 0.061 118.702 118.700 -0.100 0.000 2.322 605 N HA -0.017 4.722 4.740 -0.002 0.000 0.194 605 N C -0.839 174.559 175.510 -0.185 0.000 1.126 605 N CA 0.228 53.198 53.050 -0.134 0.000 0.845 605 N CB 0.328 38.699 38.487 -0.193 0.000 0.976 605 N HN 0.112 nan 8.380 nan 0.000 0.475 606 Y N 1.133 121.439 120.300 0.011 0.000 2.334 606 Y HA 0.286 4.835 4.550 -0.002 0.000 0.328 606 Y C 0.841 176.780 175.900 0.064 0.000 1.130 606 Y CA -0.698 57.447 58.100 0.074 0.000 1.163 606 Y CB 1.006 39.552 38.460 0.143 0.000 1.207 606 Y HN -0.311 nan 8.280 nan 0.000 0.471 607 R N 2.680 123.314 120.500 0.223 0.000 2.438 607 R HA 0.156 4.495 4.340 -0.002 0.000 0.287 607 R C 0.399 176.789 176.300 0.150 0.000 1.077 607 R CA -0.382 55.809 56.100 0.152 0.000 1.034 607 R CB 0.765 31.152 30.300 0.146 0.000 0.993 607 R HN 0.737 nan 8.270 nan 0.000 0.459 608 K N 1.630 122.090 120.400 0.101 0.000 2.426 608 K HA -0.015 4.304 4.320 -0.002 0.000 0.193 608 K C 0.778 177.419 176.600 0.070 0.000 1.028 608 K CA 0.407 56.743 56.287 0.081 0.000 1.047 608 K CB 0.232 32.763 32.500 0.051 0.000 0.821 608 K HN 0.604 nan 8.250 nan 0.000 0.513 609 N N 0.512 119.256 118.700 0.074 0.000 2.235 609 N HA 0.013 4.752 4.740 -0.002 0.000 0.209 609 N C -0.325 175.230 175.510 0.075 0.000 1.122 609 N CA -0.043 53.046 53.050 0.064 0.000 0.845 609 N CB 0.628 39.149 38.487 0.056 0.000 1.004 609 N HN -0.171 nan 8.380 nan 0.000 0.499 610 V N 1.270 121.239 119.914 0.093 0.000 2.417 610 V HA 0.394 4.513 4.120 -0.002 0.000 0.291 610 V C 1.179 177.313 176.094 0.067 0.000 1.024 610 V CA -0.534 61.829 62.300 0.104 0.000 0.861 610 V CB 1.369 33.293 31.823 0.168 0.000 0.985 610 V HN 0.282 nan 8.190 nan 0.000 0.436 611 A N 4.093 126.938 122.820 0.043 0.000 1.933 611 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 611 A C 1.710 179.299 177.584 0.008 0.000 1.175 611 A CA 2.024 54.069 52.037 0.014 0.000 0.628 611 A CB -0.255 18.735 19.000 -0.017 0.000 0.814 611 A HN 0.958 nan 8.150 nan 0.000 0.444 612 Y N -1.575 118.598 120.300 -0.212 0.000 2.678 612 Y HA 0.210 4.759 4.550 -0.002 0.000 0.274 612 Y C 0.920 176.599 175.900 -0.368 0.000 1.114 612 Y CA 0.213 58.092 58.100 -0.369 0.000 1.274 612 Y CB 0.390 38.463 38.460 -0.645 0.000 1.438 612 Y HN 0.346 nan 8.280 nan 0.000 0.493 613 H N 2.297 121.182 119.070 -0.309 0.000 3.319 613 H HA 0.157 4.712 4.556 -0.002 0.000 0.213 613 H C -0.792 174.504 175.328 -0.054 0.000 1.782 613 H CA -0.187 55.636 56.048 -0.376 0.000 1.339 613 H CB -0.957 28.466 29.762 -0.566 0.000 1.651 613 H HN 0.399 nan 8.280 nan 0.000 0.622 614 N N -1.587 117.089 118.700 -0.039 0.000 2.619 614 N HA -0.022 4.717 4.740 -0.002 0.000 0.294 614 N C 0.989 176.357 175.510 -0.238 0.000 1.279 614 N CA -1.163 51.918 53.050 0.051 0.000 0.867 614 N CB 0.261 38.786 38.487 0.063 0.000 1.329 614 N HN 0.346 nan 8.380 nan 0.000 0.557 615 W N 0.347 121.423 121.300 -0.373 0.000 2.305 615 W HA -0.277 4.382 4.660 -0.001 0.000 0.308 615 W C 0.838 177.162 176.519 -0.325 0.000 1.226 615 W CA 1.432 58.454 57.345 -0.540 0.000 1.253 615 W CB -0.019 29.312 29.460 -0.216 0.000 1.146 615 W HN 0.353 nan 8.180 nan 0.000 0.507 616 R N -0.193 120.097 120.500 -0.350 0.000 2.105 616 R HA -0.216 4.123 4.340 -0.002 0.000 0.239 616 R C 1.988 178.108 176.300 -0.299 0.000 1.135 616 R CA 2.171 58.074 56.100 -0.329 0.000 0.967 616 R CB -1.756 28.498 30.300 -0.077 0.000 0.861 616 R HN 0.515 nan 8.270 nan 0.000 0.442 617 H N 0.697 119.505 119.070 -0.437 0.000 2.326 617 H HA 0.061 4.616 4.556 -0.002 0.000 0.301 617 H C 1.739 176.863 175.328 -0.340 0.000 1.081 617 H CA 1.941 57.719 56.048 -0.449 0.000 1.334 617 H CB -0.163 29.148 29.762 -0.751 0.000 1.385 617 H HN 0.158 nan 8.280 nan 0.000 0.504 618 A N 0.257 122.657 122.820 -0.700 0.000 1.902 618 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 618 A C 2.392 179.658 177.584 -0.530 0.000 1.181 618 A CA 1.458 53.146 52.037 -0.581 0.000 0.623 618 A CB -1.304 17.299 19.000 -0.662 0.000 0.818 618 A HN 0.577 nan 8.150 nan 0.000 0.443 619 F N 1.521 120.879 119.950 -0.987 0.000 2.134 619 F HA -0.171 4.355 4.527 -0.001 0.000 0.299 619 F C 2.014 177.538 175.800 -0.460 0.000 1.097 619 F CA 1.955 59.391 58.000 -0.940 0.000 1.264 619 F CB -0.356 37.799 39.000 -1.409 0.000 1.001 619 F HN 0.207 nan 8.300 nan 0.000 0.479 620 N N -0.133 118.242 118.700 -0.542 0.000 2.244 620 N HA -0.137 4.602 4.740 -0.002 0.000 0.183 620 N C 1.776 177.084 175.510 -0.336 0.000 1.016 620 N CA 1.825 54.636 53.050 -0.399 0.000 0.866 620 N CB -0.522 37.891 38.487 -0.123 0.000 0.980 620 N HN 0.341 nan 8.380 nan 0.000 0.430 621 T N 1.059 115.403 114.554 -0.350 0.000 2.746 621 T HA -0.053 4.296 4.350 -0.002 0.000 0.267 621 T C 1.999 176.554 174.700 -0.242 0.000 1.039 621 T CA 1.317 63.247 62.100 -0.282 0.000 1.142 621 T CB -0.210 68.440 68.868 -0.363 0.000 0.866 621 T HN 0.315 nan 8.240 nan 0.000 0.444 622 A N 1.253 123.909 122.820 -0.274 0.000 1.930 622 A HA -0.110 4.209 4.320 -0.002 0.000 0.217 622 A C 2.331 179.761 177.584 -0.257 0.000 1.175 622 A CA 1.350 53.261 52.037 -0.209 0.000 0.627 622 A CB -0.593 18.320 19.000 -0.145 0.000 0.815 622 A HN 0.391 nan 8.150 nan 0.000 0.443 623 Q N -0.217 119.305 119.800 -0.463 0.000 2.084 623 Q HA -0.202 4.137 4.340 -0.002 0.000 0.202 623 Q C 2.253 178.113 176.000 -0.233 0.000 0.978 623 Q CA 2.003 57.503 55.803 -0.505 0.000 0.844 623 Q CB -0.756 27.439 28.738 -0.905 0.000 0.898 623 Q HN 0.643 nan 8.270 nan 0.000 0.426 624 C N 0.426 119.625 119.300 -0.169 0.000 2.425 624 C HA -0.148 4.311 4.460 -0.002 0.000 0.277 624 C C 2.848 177.839 174.990 0.000 0.000 1.280 624 C CA 1.299 60.301 59.018 -0.026 0.000 1.744 624 C CB -0.975 26.774 27.740 0.016 0.000 1.989 624 C HN 0.675 nan 8.230 nan 0.000 0.491 625 M N -0.018 119.555 119.600 -0.046 0.000 2.117 625 M HA -0.055 4.424 4.480 -0.002 0.000 0.262 625 M C 1.756 178.041 176.300 -0.026 0.000 1.065 625 M CA 1.959 57.237 55.300 -0.035 0.000 1.114 625 M CB -1.140 31.422 32.600 -0.064 0.000 1.361 625 M HN 0.505 nan 8.290 nan 0.000 0.408 626 F N 0.401 120.245 119.950 -0.178 0.000 2.134 626 F HA -0.079 4.447 4.527 -0.001 0.000 0.299 626 F C 2.044 177.727 175.800 -0.195 0.000 1.097 626 F CA 1.852 59.740 58.000 -0.187 0.000 1.264 626 F CB -0.726 38.135 39.000 -0.232 0.000 1.001 626 F HN 0.193 nan 8.300 nan 0.000 0.479 627 A N 0.413 123.124 122.820 -0.181 0.000 1.898 627 A HA -0.030 4.289 4.320 -0.002 0.000 0.216 627 A C 2.379 179.729 177.584 -0.390 0.000 1.181 627 A CA 1.630 53.381 52.037 -0.476 0.000 0.620 627 A CB -1.544 17.030 19.000 -0.710 0.000 0.819 627 A HN 0.512 nan 8.150 nan 0.000 0.442 628 A N -0.449 122.365 122.820 -0.009 0.000 1.930 628 A HA 0.027 4.347 4.320 -0.002 0.000 0.217 628 A C 2.151 179.769 177.584 0.056 0.000 1.175 628 A CA 1.402 53.570 52.037 0.219 0.000 0.627 628 A CB -0.490 18.639 19.000 0.215 0.000 0.815 628 A HN 0.465 nan 8.150 nan 0.000 0.443 629 L N -0.978 120.193 121.223 -0.086 0.000 2.072 629 L HA -0.124 4.215 4.340 -0.002 0.000 0.205 629 L C 2.539 179.297 176.870 -0.187 0.000 1.079 629 L CA 1.131 55.903 54.840 -0.113 0.000 0.752 629 L CB -0.299 41.667 42.059 -0.154 0.000 0.906 629 L HN 0.224 nan 8.230 nan 0.000 0.436 630 K N 0.088 120.260 120.400 -0.380 0.000 2.057 630 K HA 0.103 4.422 4.320 -0.002 0.000 0.209 630 K C 2.154 178.625 176.600 -0.216 0.000 1.028 630 K CA 1.277 57.335 56.287 -0.382 0.000 0.950 630 K CB -0.759 31.318 32.500 -0.704 0.000 0.784 630 K HN 0.124 nan 8.250 nan 0.000 0.448 631 A N 1.178 123.843 122.820 -0.257 0.000 1.969 631 A HA -0.041 4.278 4.320 -0.002 0.000 0.218 631 A C 2.216 179.854 177.584 0.090 0.000 1.169 631 A CA 1.947 53.911 52.037 -0.122 0.000 0.635 631 A CB -0.942 17.885 19.000 -0.288 0.000 0.810 631 A HN 0.432 nan 8.150 nan 0.000 0.445 632 G N -1.354 107.549 108.800 0.172 0.000 2.920 632 G HA2 0.169 4.128 3.960 -0.002 0.000 0.208 632 G HA3 0.169 4.128 3.960 -0.002 0.000 0.208 632 G C 0.660 175.649 174.900 0.149 0.000 1.159 632 G CA 0.426 45.699 45.100 0.289 0.000 0.784 632 G HN 0.511 nan 8.290 nan 0.000 0.535 633 K N -0.421 120.022 120.400 0.072 0.000 3.088 633 K HA -0.170 4.149 4.320 -0.002 0.000 0.273 633 K C 1.061 177.704 176.600 0.073 0.000 1.111 633 K CA 0.625 56.941 56.287 0.050 0.000 0.803 633 K CB -1.366 31.167 32.500 0.055 0.000 1.226 633 K HN 0.344 nan 8.250 nan 0.000 0.485 634 I N 1.010 121.636 120.570 0.094 0.000 2.761 634 I HA -0.199 3.970 4.170 -0.002 0.000 0.261 634 I C 2.744 178.925 176.117 0.106 0.000 1.198 634 I CA 1.567 62.955 61.300 0.146 0.000 1.482 634 I CB -0.776 37.355 38.000 0.218 0.000 1.100 634 I HN 0.422 nan 8.210 nan 0.000 0.445 635 Q N 1.259 121.085 119.800 0.043 0.000 2.226 635 Q HA -0.208 4.131 4.340 -0.002 0.000 0.204 635 Q C 1.234 177.257 176.000 0.037 0.000 0.975 635 Q CA 1.941 57.760 55.803 0.026 0.000 0.866 635 Q CB -0.762 27.963 28.738 -0.022 0.000 0.915 635 Q HN 0.519 nan 8.270 nan 0.000 0.440 636 N N 0.437 119.158 118.700 0.035 0.000 2.512 636 N HA -0.038 4.701 4.740 -0.002 0.000 0.183 636 N C 0.889 176.421 175.510 0.037 0.000 1.073 636 N CA 0.823 53.891 53.050 0.030 0.000 0.911 636 N CB 0.161 38.662 38.487 0.024 0.000 0.964 636 N HN 0.293 nan 8.380 nan 0.000 0.447 637 K N -0.022 120.411 120.400 0.055 0.000 2.361 637 K HA 0.209 4.528 4.320 -0.002 0.000 0.194 637 K C -0.040 176.597 176.600 0.060 0.000 1.032 637 K CA 0.290 56.604 56.287 0.046 0.000 1.048 637 K CB 0.620 33.146 32.500 0.043 0.000 0.842 637 K HN 0.081 nan 8.250 nan 0.000 0.526 638 L N 0.649 121.922 121.223 0.082 0.000 2.303 638 L HA 0.338 4.677 4.340 -0.002 0.000 0.266 638 L C 0.488 177.399 176.870 0.068 0.000 1.011 638 L CA -1.167 53.726 54.840 0.088 0.000 0.818 638 L CB 1.670 43.798 42.059 0.116 0.000 1.326 638 L HN -0.007 nan 8.230 nan 0.000 0.435 639 T N -4.214 110.382 114.554 0.070 0.000 2.849 639 T HA 0.114 4.463 4.350 -0.002 0.000 0.284 639 T C 0.575 175.338 174.700 0.105 0.000 1.004 639 T CA -0.684 61.462 62.100 0.077 0.000 1.021 639 T CB 1.125 70.038 68.868 0.076 0.000 1.013 639 T HN 0.496 nan 8.240 nan 0.000 0.527 640 D N 0.298 120.783 120.400 0.141 0.000 2.144 640 D HA -0.052 4.587 4.640 -0.002 0.000 0.199 640 D C 2.067 178.558 176.300 0.318 0.000 0.984 640 D CA 0.927 55.065 54.000 0.231 0.000 0.834 640 D CB -0.107 40.819 40.800 0.210 0.000 0.955 640 D HN 0.479 nan 8.370 nan 0.000 0.465 641 L N 0.714 122.092 121.223 0.259 0.000 2.093 641 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 641 L C 2.323 179.200 176.870 0.013 0.000 1.085 641 L CA 1.053 55.942 54.840 0.082 0.000 0.755 641 L CB -0.200 41.900 42.059 0.068 0.000 0.904 641 L HN -0.059 nan 8.230 nan 0.000 0.435 642 E N 0.111 120.340 120.200 0.048 0.000 2.072 642 E HA -0.180 4.169 4.350 -0.002 0.000 0.191 642 E C 2.275 178.887 176.600 0.021 0.000 0.985 642 E CA 1.007 57.424 56.400 0.028 0.000 0.801 642 E CB -0.018 29.712 29.700 0.050 0.000 0.750 642 E HN 0.429 nan 8.360 nan 0.000 0.452 643 I N 0.649 121.247 120.570 0.046 0.000 2.226 643 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 643 I C 2.324 178.439 176.117 -0.004 0.000 1.100 643 I CA 0.469 61.786 61.300 0.029 0.000 1.374 643 I CB -0.095 37.938 38.000 0.056 0.000 1.057 643 I HN 0.161 nan 8.210 nan 0.000 0.413 644 L N 1.148 122.374 121.223 0.006 0.000 2.012 644 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 644 L C 2.565 179.399 176.870 -0.061 0.000 1.073 644 L CA 2.264 57.071 54.840 -0.055 0.000 0.748 644 L CB -0.839 41.079 42.059 -0.236 0.000 0.891 644 L HN 0.199 nan 8.230 nan 0.000 0.431 645 A N -0.607 122.178 122.820 -0.058 0.000 1.902 645 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 645 A C 2.277 179.862 177.584 0.001 0.000 1.181 645 A CA 2.059 54.080 52.037 -0.027 0.000 0.623 645 A CB -0.942 18.039 19.000 -0.032 0.000 0.818 645 A HN 0.518 nan 8.150 nan 0.000 0.443 646 L N -1.320 119.893 121.223 -0.018 0.000 2.046 646 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 646 L C 2.555 179.414 176.870 -0.018 0.000 1.077 646 L CA 1.104 55.929 54.840 -0.025 0.000 0.747 646 L CB -0.487 41.545 42.059 -0.044 0.000 0.896 646 L HN 0.426 nan 8.230 nan 0.000 0.432 647 L N -0.020 121.171 121.223 -0.054 0.000 2.017 647 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 647 L C 2.323 179.242 176.870 0.081 0.000 1.073 647 L CA 1.725 56.510 54.840 -0.092 0.000 0.745 647 L CB -0.320 41.522 42.059 -0.362 0.000 0.894 647 L HN 0.081 nan 8.230 nan 0.000 0.432 648 I N -0.681 119.979 120.570 0.150 0.000 2.163 648 I HA -0.329 3.840 4.170 -0.002 0.000 0.243 648 I C 2.544 178.861 176.117 0.333 0.000 1.085 648 I CA 1.275 62.787 61.300 0.354 0.000 1.347 648 I CB -0.611 37.515 38.000 0.211 0.000 1.044 648 I HN 0.347 nan 8.210 nan 0.000 0.408 649 A N 0.629 123.571 122.820 0.203 0.000 1.902 649 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 649 A C 2.541 180.246 177.584 0.203 0.000 1.181 649 A CA 1.776 53.932 52.037 0.198 0.000 0.623 649 A CB -0.809 18.263 19.000 0.120 0.000 0.818 649 A HN 0.434 nan 8.150 nan 0.000 0.443 650 A N -0.278 122.616 122.820 0.123 0.000 1.902 650 A HA -0.038 4.281 4.320 -0.002 0.000 0.217 650 A C 2.130 179.833 177.584 0.198 0.000 1.181 650 A CA 1.542 53.617 52.037 0.064 0.000 0.623 650 A CB -0.590 18.386 19.000 -0.040 0.000 0.818 650 A HN 0.466 nan 8.150 nan 0.000 0.443 651 L N -0.507 120.865 121.223 0.249 0.000 2.217 651 L HA -0.067 4.272 4.340 -0.002 0.000 0.211 651 L C 2.085 179.185 176.870 0.383 0.000 1.107 651 L CA 1.281 56.304 54.840 0.306 0.000 0.783 651 L CB -0.059 42.270 42.059 0.450 0.000 0.919 651 L HN 0.272 nan 8.230 nan 0.000 0.442 652 S N -1.782 114.135 115.700 0.361 0.000 2.540 652 S HA -0.011 4.458 4.470 -0.002 0.000 0.218 652 S C 1.690 176.415 174.600 0.209 0.000 0.977 652 S CA -0.283 58.086 58.200 0.281 0.000 0.918 652 S CB -0.242 63.118 63.200 0.267 0.000 0.806 652 S HN 0.531 nan 8.310 nan 0.000 0.496 653 H N 0.862 120.027 119.070 0.158 0.000 2.518 653 H HA 0.065 4.620 4.556 -0.001 0.000 0.289 653 H C -0.229 175.034 175.328 -0.109 0.000 1.051 653 H CA 1.145 57.247 56.048 0.089 0.000 1.280 653 H CB 0.004 29.812 29.762 0.078 0.000 1.380 653 H HN 0.181 nan 8.280 nan 0.000 0.566 654 D N 0.865 120.841 120.400 -0.707 0.000 2.599 654 D HA 0.132 4.771 4.640 -0.002 0.000 0.249 654 D C -0.092 175.857 176.300 -0.585 0.000 1.313 654 D CA -0.506 52.928 54.000 -0.944 0.000 0.815 654 D CB 0.232 40.809 40.800 -0.372 0.000 1.077 654 D HN 0.096 nan 8.370 nan 0.000 0.492 655 L N 1.502 122.392 121.223 -0.555 0.000 2.615 655 L HA -0.020 4.319 4.340 -0.002 0.000 0.284 655 L C 0.895 177.646 176.870 -0.198 0.000 1.237 655 L CA 0.955 55.382 54.840 -0.688 0.000 0.905 655 L CB -0.277 41.547 42.059 -0.391 0.000 1.149 655 L HN 0.196 nan 8.230 nan 0.000 0.499 656 D N 1.568 121.809 120.400 -0.264 0.000 2.837 656 D HA -0.284 4.355 4.640 -0.002 0.000 0.230 656 D C 0.333 176.775 176.300 0.237 0.000 1.152 656 D CA 1.064 55.084 54.000 0.033 0.000 0.736 656 D CB -1.373 39.465 40.800 0.063 0.000 1.084 656 D HN 0.774 nan 8.370 nan 0.000 0.429 657 H N -0.556 118.629 119.070 0.191 0.000 3.004 657 H HA 0.168 4.723 4.556 -0.002 0.000 0.316 657 H C -1.257 174.164 175.328 0.156 0.000 1.014 657 H CA -0.481 55.718 56.048 0.251 0.000 1.454 657 H CB 1.083 30.943 29.762 0.163 0.000 1.472 657 H HN 0.030 nan 8.280 nan 0.000 0.571 658 P HA 0.086 nan 4.420 nan 0.000 0.245 658 P C 0.487 177.891 177.300 0.173 0.000 1.212 658 P CA 1.183 64.339 63.100 0.092 0.000 0.774 658 P CB 0.490 32.183 31.700 -0.012 0.000 0.999 659 G N -0.412 108.624 108.800 0.393 0.000 2.141 659 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.242 659 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.242 659 G C 0.021 175.058 174.900 0.228 0.000 0.982 659 G CA 0.064 45.386 45.100 0.371 0.000 0.662 659 G HN 0.572 nan 8.290 nan 0.000 0.527 660 V N -2.158 117.839 119.914 0.138 0.000 3.102 660 V HA 0.969 5.088 4.120 -0.002 0.000 0.312 660 V C 0.446 176.601 176.094 0.101 0.000 1.135 660 V CA -0.086 62.221 62.300 0.011 0.000 1.022 660 V CB 1.586 33.256 31.823 -0.254 0.000 1.056 660 V HN 1.461 nan 8.190 nan 0.000 0.436 661 S N 1.153 116.930 115.700 0.129 0.000 2.669 661 S HA 0.356 4.825 4.470 -0.002 0.000 0.270 661 S C 0.747 175.427 174.600 0.135 0.000 1.225 661 S CA -0.235 58.053 58.200 0.148 0.000 0.991 661 S CB 0.906 64.176 63.200 0.115 0.000 0.987 661 S HN 0.805 nan 8.310 nan 0.000 0.552 662 N N 0.979 119.739 118.700 0.099 0.000 2.061 662 N HA -0.182 4.557 4.740 -0.002 0.000 0.193 662 N C 1.715 177.273 175.510 0.080 0.000 1.030 662 N CA 1.839 54.934 53.050 0.074 0.000 0.856 662 N CB -0.858 37.673 38.487 0.074 0.000 1.023 662 N HN 0.800 nan 8.380 nan 0.000 0.424 663 Q N 0.010 119.862 119.800 0.087 0.000 2.135 663 Q HA -0.059 4.280 4.340 -0.002 0.000 0.204 663 Q C 1.868 177.915 176.000 0.079 0.000 0.981 663 Q CA 1.211 57.055 55.803 0.067 0.000 0.856 663 Q CB -0.540 28.233 28.738 0.057 0.000 0.902 663 Q HN 0.425 nan 8.270 nan 0.000 0.425 664 F N -0.359 119.588 119.950 -0.004 0.000 2.113 664 F HA -0.100 4.426 4.527 -0.002 0.000 0.297 664 F C 1.536 177.330 175.800 -0.009 0.000 1.103 664 F CA 1.217 59.216 58.000 -0.002 0.000 1.248 664 F CB -0.065 38.943 39.000 0.012 0.000 0.999 664 F HN 0.087 nan 8.300 nan 0.000 0.475 665 L N -0.193 121.119 121.223 0.148 0.000 2.131 665 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 665 L C 2.359 179.193 176.870 -0.060 0.000 1.092 665 L CA 1.159 56.020 54.840 0.034 0.000 0.759 665 L CB -0.618 41.465 42.059 0.040 0.000 0.903 665 L HN 0.207 nan 8.230 nan 0.000 0.435 666 I N -0.172 120.370 120.570 -0.046 0.000 2.233 666 I HA -0.240 3.929 4.170 -0.002 0.000 0.243 666 I C 1.991 178.048 176.117 -0.100 0.000 1.093 666 I CA 1.032 62.299 61.300 -0.056 0.000 1.380 666 I CB -0.285 37.699 38.000 -0.026 0.000 1.067 666 I HN 0.300 nan 8.210 nan 0.000 0.413 667 N N 0.215 118.828 118.700 -0.146 0.000 2.459 667 N HA -0.093 4.646 4.740 -0.002 0.000 0.181 667 N C 1.445 176.802 175.510 -0.256 0.000 1.046 667 N CA 1.564 54.503 53.050 -0.185 0.000 0.904 667 N CB -0.321 38.052 38.487 -0.191 0.000 0.964 667 N HN 0.444 nan 8.380 nan 0.000 0.444 668 T N -3.122 111.235 114.554 -0.329 0.000 3.145 668 T HA 0.210 4.559 4.350 -0.002 0.000 0.255 668 T C 0.095 174.701 174.700 -0.158 0.000 1.039 668 T CA -0.526 61.394 62.100 -0.299 0.000 0.928 668 T CB -0.587 68.013 68.868 -0.446 0.000 1.029 668 T HN 0.121 nan 8.240 nan 0.000 0.554 669 N N 1.885 120.512 118.700 -0.122 0.000 2.727 669 N HA -0.194 4.545 4.740 -0.002 0.000 0.249 669 N C 0.013 175.485 175.510 -0.064 0.000 1.048 669 N CA 0.396 53.399 53.050 -0.079 0.000 0.714 669 N CB -1.492 36.956 38.487 -0.066 0.000 0.959 669 N HN 0.805 nan 8.380 nan 0.000 0.544 670 S N -0.807 114.853 115.700 -0.066 0.000 2.584 670 S HA 0.019 4.488 4.470 -0.002 0.000 0.270 670 S C 1.264 175.833 174.600 -0.051 0.000 1.346 670 S CA -0.215 57.954 58.200 -0.051 0.000 1.018 670 S CB 1.821 64.994 63.200 -0.045 0.000 0.899 670 S HN 0.380 nan 8.310 nan 0.000 0.542 671 E N 1.064 121.234 120.200 -0.051 0.000 2.110 671 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 671 E C 1.689 178.254 176.600 -0.058 0.000 0.988 671 E CA 1.134 57.505 56.400 -0.049 0.000 0.804 671 E CB -0.261 29.411 29.700 -0.046 0.000 0.745 671 E HN 0.801 nan 8.360 nan 0.000 0.458 672 L N 0.342 121.516 121.223 -0.083 0.000 2.083 672 L HA -0.153 4.186 4.340 -0.002 0.000 0.209 672 L C 2.706 179.540 176.870 -0.059 0.000 1.083 672 L CA 1.037 55.822 54.840 -0.093 0.000 0.752 672 L CB -0.494 41.467 42.059 -0.164 0.000 0.899 672 L HN 0.225 nan 8.230 nan 0.000 0.433 673 A N -0.071 122.717 122.820 -0.053 0.000 1.898 673 A HA -0.204 4.115 4.320 -0.002 0.000 0.216 673 A C 2.186 179.747 177.584 -0.038 0.000 1.181 673 A CA 1.436 53.450 52.037 -0.038 0.000 0.620 673 A CB -0.580 18.397 19.000 -0.038 0.000 0.819 673 A HN 0.309 nan 8.150 nan 0.000 0.442 674 L N -0.513 120.686 121.223 -0.040 0.000 2.027 674 L HA -0.012 4.327 4.340 -0.002 0.000 0.206 674 L C 2.219 179.065 176.870 -0.040 0.000 1.074 674 L CA 1.830 56.648 54.840 -0.037 0.000 0.745 674 L CB -0.501 41.538 42.059 -0.033 0.000 0.898 674 L HN 0.419 nan 8.230 nan 0.000 0.433 675 M N -0.426 119.150 119.600 -0.041 0.000 2.822 675 M HA -0.163 4.316 4.480 -0.002 0.000 0.238 675 M C 0.229 176.488 176.300 -0.067 0.000 1.026 675 M CA 0.926 56.201 55.300 -0.042 0.000 1.074 675 M CB -0.700 31.881 32.600 -0.032 0.000 1.445 675 M HN 0.418 nan 8.290 nan 0.000 0.561 676 N N -0.176 118.485 118.700 -0.065 0.000 2.471 676 N HA 0.051 4.790 4.740 -0.002 0.000 0.264 676 N C -0.976 174.520 175.510 -0.022 0.000 1.493 676 N CA 0.051 53.075 53.050 -0.042 0.000 0.932 676 N CB 0.307 38.767 38.487 -0.044 0.000 1.405 676 N HN 0.018 nan 8.380 nan 0.000 0.505 677 D N -0.408 119.983 120.400 -0.016 0.000 3.077 677 D HA -0.205 4.434 4.640 -0.002 0.000 0.217 677 D C -0.789 175.531 176.300 0.032 0.000 1.162 677 D CA 1.155 55.158 54.000 0.005 0.000 0.943 677 D CB -1.025 39.775 40.800 0.000 0.000 1.122 677 D HN 0.681 nan 8.370 nan 0.000 0.413 678 E N 0.021 120.247 120.200 0.044 0.000 2.115 678 E HA 0.398 4.747 4.350 -0.002 0.000 0.282 678 E C 0.079 176.809 176.600 0.217 0.000 0.987 678 E CA -0.360 56.102 56.400 0.103 0.000 0.797 678 E CB 0.996 30.755 29.700 0.098 0.000 1.086 678 E HN -0.026 nan 8.360 nan 0.000 0.397 679 S N 1.513 117.314 115.700 0.168 0.000 3.378 679 S HA -0.172 4.297 4.470 -0.002 0.000 0.365 679 S C 1.294 176.028 174.600 0.224 0.000 0.951 679 S CA 0.081 58.373 58.200 0.154 0.000 1.274 679 S CB -1.144 62.092 63.200 0.059 0.000 0.915 679 S HN 0.464 nan 8.310 nan 0.000 0.513 680 V N 0.568 120.568 119.914 0.144 0.000 2.233 680 V HA -0.234 3.885 4.120 -0.002 0.000 0.247 680 V C 2.276 178.395 176.094 0.042 0.000 1.050 680 V CA 2.114 64.473 62.300 0.099 0.000 1.010 680 V CB -0.433 31.406 31.823 0.026 0.000 0.637 680 V HN 0.606 nan 8.190 nan 0.000 0.444 681 L N -0.134 121.064 121.223 -0.042 0.000 2.046 681 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 681 L C 2.468 179.095 176.870 -0.404 0.000 1.077 681 L CA 1.860 56.545 54.840 -0.257 0.000 0.747 681 L CB -1.197 40.754 42.059 -0.180 0.000 0.896 681 L HN 0.382 nan 8.230 nan 0.000 0.432 682 E N -1.586 118.590 120.200 -0.041 0.000 2.110 682 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 682 E C 2.142 178.773 176.600 0.052 0.000 0.988 682 E CA 1.308 57.769 56.400 0.100 0.000 0.804 682 E CB -0.293 29.458 29.700 0.086 0.000 0.745 682 E HN 0.569 nan 8.360 nan 0.000 0.458 683 H N -1.577 117.539 119.070 0.077 0.000 2.389 683 H HA -0.091 4.464 4.556 -0.002 0.000 0.299 683 H C 1.911 177.321 175.328 0.136 0.000 1.081 683 H CA 1.675 57.796 56.048 0.121 0.000 1.345 683 H CB -0.020 29.792 29.762 0.083 0.000 1.393 683 H HN 0.221 nan 8.280 nan 0.000 0.520 684 H N -0.139 118.958 119.070 0.044 0.000 2.357 684 H HA -0.123 4.432 4.556 -0.002 0.000 0.301 684 H C 1.872 177.189 175.328 -0.018 0.000 1.082 684 H CA 1.721 57.739 56.048 -0.049 0.000 1.342 684 H CB -0.030 29.625 29.762 -0.180 0.000 1.389 684 H HN 0.415 nan 8.280 nan 0.000 0.511 685 H N -1.071 118.004 119.070 0.009 0.000 2.353 685 H HA -0.129 4.426 4.556 -0.002 0.000 0.300 685 H C 2.058 177.382 175.328 -0.007 0.000 1.090 685 H CA 1.390 57.404 56.048 -0.057 0.000 1.327 685 H CB -0.913 28.885 29.762 0.061 0.000 1.383 685 H HN 0.428 nan 8.280 nan 0.000 0.508 686 F N 1.913 121.916 119.950 0.089 0.000 2.186 686 F HA -0.140 4.386 4.527 -0.002 0.000 0.299 686 F C 2.141 177.959 175.800 0.030 0.000 1.090 686 F CA 1.551 59.589 58.000 0.063 0.000 1.307 686 F CB -0.257 38.776 39.000 0.054 0.000 1.019 686 F HN 0.042 nan 8.300 nan 0.000 0.489 687 D N -0.597 119.761 120.400 -0.070 0.000 2.123 687 D HA -0.203 4.436 4.640 -0.002 0.000 0.196 687 D C 2.111 178.269 176.300 -0.236 0.000 0.992 687 D CA 1.350 55.256 54.000 -0.157 0.000 0.833 687 D CB -0.058 40.737 40.800 -0.007 0.000 0.954 687 D HN 0.283 nan 8.370 nan 0.000 0.455 688 Q N -0.239 119.407 119.800 -0.257 0.000 2.119 688 Q HA -0.122 4.217 4.340 -0.002 0.000 0.201 688 Q C 2.486 178.378 176.000 -0.180 0.000 0.972 688 Q CA 0.913 56.575 55.803 -0.236 0.000 0.847 688 Q CB -0.864 27.698 28.738 -0.294 0.000 0.903 688 Q HN 0.469 nan 8.270 nan 0.000 0.433 689 C N 0.602 119.794 119.300 -0.180 0.000 2.432 689 C HA -0.079 4.380 4.460 -0.002 0.000 0.277 689 C C 2.667 177.574 174.990 -0.138 0.000 1.249 689 C CA 0.366 59.325 59.018 -0.099 0.000 1.725 689 C CB -1.193 26.519 27.740 -0.048 0.000 2.028 689 C HN 0.494 nan 8.230 nan 0.000 0.477 690 L N 0.488 121.487 121.223 -0.373 0.000 2.083 690 L HA -0.152 4.187 4.340 -0.002 0.000 0.209 690 L C 2.623 179.426 176.870 -0.112 0.000 1.083 690 L CA 2.233 56.887 54.840 -0.311 0.000 0.752 690 L CB -0.626 41.126 42.059 -0.511 0.000 0.899 690 L HN 0.543 nan 8.230 nan 0.000 0.433 691 M N -0.493 119.040 119.600 -0.113 0.000 2.159 691 M HA -0.243 4.236 4.480 -0.002 0.000 0.263 691 M C 2.109 178.401 176.300 -0.013 0.000 1.063 691 M CA 1.802 57.070 55.300 -0.054 0.000 1.110 691 M CB -0.074 32.485 32.600 -0.069 0.000 1.374 691 M HN 0.198 nan 8.290 nan 0.000 0.411 692 I N 0.282 120.849 120.570 -0.005 0.000 2.286 692 I HA -0.297 3.872 4.170 -0.002 0.000 0.245 692 I C 2.160 178.381 176.117 0.174 0.000 1.104 692 I CA 0.989 62.317 61.300 0.046 0.000 1.397 692 I CB -0.352 37.639 38.000 -0.015 0.000 1.072 692 I HN 0.311 nan 8.210 nan 0.000 0.417 693 L N 0.700 122.049 121.223 0.210 0.000 2.191 693 L HA -0.195 4.144 4.340 -0.002 0.000 0.212 693 L C 1.574 178.519 176.870 0.125 0.000 1.103 693 L CA 1.089 56.050 54.840 0.201 0.000 0.769 693 L CB -0.491 41.657 42.059 0.149 0.000 0.908 693 L HN 0.361 nan 8.230 nan 0.000 0.438 694 N N -1.026 117.727 118.700 0.087 0.000 2.299 694 N HA 0.001 4.740 4.740 -0.002 0.000 0.187 694 N C 0.529 176.060 175.510 0.035 0.000 1.099 694 N CA 0.203 53.287 53.050 0.057 0.000 0.867 694 N CB 0.222 38.738 38.487 0.048 0.000 0.974 694 N HN 0.192 nan 8.380 nan 0.000 0.477 695 S N 1.205 116.930 115.700 0.042 0.000 2.548 695 S HA 0.366 4.835 4.470 -0.002 0.000 0.277 695 S C -2.657 171.958 174.600 0.025 0.000 1.315 695 S CA -1.266 56.949 58.200 0.025 0.000 1.050 695 S CB 1.071 64.281 63.200 0.018 0.000 0.918 695 S HN -0.090 nan 8.310 nan 0.000 0.497 696 P HA 0.182 nan 4.420 nan 0.000 0.263 696 P C 1.211 178.517 177.300 0.010 0.000 1.175 696 P CA 1.474 64.577 63.100 0.005 0.000 0.761 696 P CB 0.007 31.706 31.700 -0.001 0.000 0.794 697 G N 3.198 112.003 108.800 0.009 0.000 2.205 697 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.261 697 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.261 697 G C 0.762 175.680 174.900 0.030 0.000 0.980 697 G CA 0.377 45.483 45.100 0.011 0.000 0.632 697 G HN 0.561 nan 8.290 nan 0.000 0.533 698 N N 0.342 119.077 118.700 0.057 0.000 2.187 698 N HA 0.225 4.964 4.740 -0.002 0.000 0.212 698 N C 0.513 176.084 175.510 0.102 0.000 1.152 698 N CA -0.013 53.117 53.050 0.134 0.000 0.872 698 N CB 0.463 39.067 38.487 0.196 0.000 1.025 698 N HN 0.525 nan 8.380 nan 0.000 0.514 699 Q N 1.283 121.099 119.800 0.027 0.000 2.664 699 Q HA 0.156 4.495 4.340 -0.002 0.000 0.223 699 Q C 0.853 176.809 176.000 -0.074 0.000 1.298 699 Q CA -0.047 55.747 55.803 -0.015 0.000 0.965 699 Q CB -0.043 28.686 28.738 -0.015 0.000 1.510 699 Q HN 0.583 nan 8.270 nan 0.000 0.567 700 I N -1.828 118.632 120.570 -0.183 0.000 3.111 700 I HA -0.102 4.067 4.170 -0.002 0.000 0.272 700 I C 0.934 176.952 176.117 -0.164 0.000 1.268 700 I CA 0.824 61.972 61.300 -0.253 0.000 1.467 700 I CB 0.025 37.685 38.000 -0.568 0.000 1.087 700 I HN 0.373 nan 8.210 nan 0.000 0.467 701 L N 1.292 122.458 121.223 -0.096 0.000 2.741 701 L HA 0.199 4.538 4.340 -0.002 0.000 0.237 701 L C 2.160 179.046 176.870 0.027 0.000 1.178 701 L CA 0.160 54.995 54.840 -0.008 0.000 0.973 701 L CB -0.132 41.993 42.059 0.110 0.000 1.255 701 L HN 0.336 nan 8.230 nan 0.000 0.498 702 S N -0.658 115.033 115.700 -0.014 0.000 2.423 702 S HA -0.103 4.366 4.470 -0.002 0.000 0.231 702 S C 1.972 176.574 174.600 0.004 0.000 1.014 702 S CA 0.946 59.127 58.200 -0.030 0.000 0.965 702 S CB -0.473 62.706 63.200 -0.035 0.000 0.785 702 S HN 0.451 nan 8.310 nan 0.000 0.495 703 G N 1.311 110.136 108.800 0.042 0.000 2.534 703 G HA2 0.210 4.169 3.960 -0.002 0.000 0.217 703 G HA3 0.210 4.169 3.960 -0.002 0.000 0.217 703 G C 0.526 175.496 174.900 0.117 0.000 1.128 703 G CA -0.055 45.095 45.100 0.083 0.000 0.784 703 G HN 0.465 nan 8.290 nan 0.000 0.542 704 L N 1.630 122.917 121.223 0.108 0.000 2.436 704 L HA 0.308 4.647 4.340 -0.002 0.000 0.265 704 L C 1.266 178.190 176.870 0.091 0.000 1.168 704 L CA -0.654 54.260 54.840 0.124 0.000 0.815 704 L CB 1.159 43.281 42.059 0.105 0.000 1.109 704 L HN 0.199 nan 8.230 nan 0.000 0.462 705 S N 1.350 117.109 115.700 0.097 0.000 2.633 705 S HA 0.191 4.660 4.470 -0.002 0.000 0.257 705 S C 1.202 175.851 174.600 0.082 0.000 1.265 705 S CA -0.697 57.545 58.200 0.071 0.000 0.980 705 S CB 0.789 64.030 63.200 0.069 0.000 1.017 705 S HN 0.432 nan 8.310 nan 0.000 0.577 706 I N 1.693 122.301 120.570 0.062 0.000 2.286 706 I HA -0.096 4.073 4.170 -0.002 0.000 0.245 706 I C 2.684 178.875 176.117 0.123 0.000 1.104 706 I CA 1.766 63.114 61.300 0.080 0.000 1.397 706 I CB -1.991 36.035 38.000 0.043 0.000 1.072 706 I HN 0.974 nan 8.210 nan 0.000 0.417 707 E N 1.185 121.439 120.200 0.090 0.000 2.106 707 E HA -0.203 4.146 4.350 -0.002 0.000 0.192 707 E C 1.825 178.475 176.600 0.083 0.000 0.984 707 E CA 1.167 57.614 56.400 0.080 0.000 0.806 707 E CB -0.400 29.335 29.700 0.058 0.000 0.750 707 E HN 0.489 nan 8.360 nan 0.000 0.458 708 E N -0.234 120.022 120.200 0.093 0.000 2.150 708 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 708 E C 1.671 178.314 176.600 0.073 0.000 0.985 708 E CA 1.056 57.502 56.400 0.077 0.000 0.814 708 E CB -0.187 29.569 29.700 0.093 0.000 0.752 708 E HN 0.386 nan 8.360 nan 0.000 0.466 709 Y N 1.645 121.942 120.300 -0.006 0.000 2.163 709 Y HA -0.156 4.393 4.550 -0.001 0.000 0.288 709 Y C 2.013 177.919 175.900 0.009 0.000 1.136 709 Y CA 1.528 59.621 58.100 -0.011 0.000 1.147 709 Y CB 0.142 38.599 38.460 -0.004 0.000 0.987 709 Y HN -0.208 nan 8.280 nan 0.000 0.509 710 K N -0.774 119.678 120.400 0.086 0.000 2.057 710 K HA -0.150 4.169 4.320 -0.002 0.000 0.207 710 K C 2.036 178.606 176.600 -0.051 0.000 1.049 710 K CA 1.896 58.188 56.287 0.008 0.000 0.931 710 K CB -0.296 32.254 32.500 0.083 0.000 0.714 710 K HN 0.283 nan 8.250 nan 0.000 0.440 711 T N 0.351 114.891 114.554 -0.023 0.000 2.746 711 T HA -0.118 4.231 4.350 -0.002 0.000 0.267 711 T C 1.813 176.475 174.700 -0.063 0.000 1.039 711 T CA 1.741 63.824 62.100 -0.028 0.000 1.142 711 T CB -0.257 68.610 68.868 -0.002 0.000 0.866 711 T HN 0.284 nan 8.240 nan 0.000 0.444 712 T N 2.315 116.807 114.554 -0.103 0.000 2.777 712 T HA 0.076 4.425 4.350 -0.002 0.000 0.266 712 T C 1.963 176.587 174.700 -0.126 0.000 1.040 712 T CA 0.769 62.792 62.100 -0.128 0.000 1.141 712 T CB -0.365 68.396 68.868 -0.179 0.000 0.868 712 T HN 0.239 nan 8.240 nan 0.000 0.444 713 L N 0.670 121.777 121.223 -0.194 0.000 2.083 713 L HA -0.073 4.266 4.340 -0.002 0.000 0.209 713 L C 2.741 179.595 176.870 -0.027 0.000 1.083 713 L CA 1.296 56.084 54.840 -0.087 0.000 0.752 713 L CB -0.458 41.501 42.059 -0.166 0.000 0.899 713 L HN 0.241 nan 8.230 nan 0.000 0.433 714 K N 0.868 121.224 120.400 -0.072 0.000 2.057 714 K HA -0.175 4.144 4.320 -0.002 0.000 0.207 714 K C 2.058 178.600 176.600 -0.097 0.000 1.049 714 K CA 1.336 57.569 56.287 -0.090 0.000 0.931 714 K CB -0.027 32.439 32.500 -0.057 0.000 0.714 714 K HN 0.243 nan 8.250 nan 0.000 0.440 715 I N 0.823 121.354 120.570 -0.065 0.000 2.252 715 I HA -0.260 3.909 4.170 -0.002 0.000 0.245 715 I C 2.203 178.294 176.117 -0.044 0.000 1.102 715 I CA 0.966 62.234 61.300 -0.052 0.000 1.385 715 I CB -0.158 37.820 38.000 -0.037 0.000 1.064 715 I HN 0.153 nan 8.210 nan 0.000 0.414 716 I N 0.754 121.320 120.570 -0.008 0.000 2.226 716 I HA -0.315 3.854 4.170 -0.002 0.000 0.245 716 I C 2.652 178.782 176.117 0.021 0.000 1.100 716 I CA 1.435 62.778 61.300 0.072 0.000 1.374 716 I CB -0.350 37.764 38.000 0.191 0.000 1.057 716 I HN 0.179 nan 8.210 nan 0.000 0.413 717 K N 0.813 121.084 120.400 -0.214 0.000 2.026 717 K HA -0.246 4.073 4.320 -0.002 0.000 0.208 717 K C 2.166 178.576 176.600 -0.316 0.000 1.048 717 K CA 1.653 57.550 56.287 -0.650 0.000 0.929 717 K CB -0.054 31.775 32.500 -1.117 0.000 0.713 717 K HN 0.337 nan 8.250 nan 0.000 0.439 718 Q N -0.353 119.323 119.800 -0.206 0.000 2.124 718 Q HA -0.135 4.204 4.340 -0.002 0.000 0.202 718 Q C 2.042 177.988 176.000 -0.090 0.000 0.977 718 Q CA 1.491 57.215 55.803 -0.132 0.000 0.850 718 Q CB -0.105 28.574 28.738 -0.097 0.000 0.901 718 Q HN 0.414 nan 8.270 nan 0.000 0.429 719 A N 0.719 123.501 122.820 -0.064 0.000 1.898 719 A HA -0.142 4.177 4.320 -0.002 0.000 0.216 719 A C 2.008 179.596 177.584 0.006 0.000 1.181 719 A CA 1.011 53.027 52.037 -0.036 0.000 0.620 719 A CB -0.490 18.499 19.000 -0.018 0.000 0.819 719 A HN 0.291 nan 8.150 nan 0.000 0.442 720 I N -0.225 120.374 120.570 0.050 0.000 2.252 720 I HA -0.216 3.953 4.170 -0.002 0.000 0.245 720 I C 2.277 178.443 176.117 0.083 0.000 1.102 720 I CA 0.920 62.300 61.300 0.133 0.000 1.385 720 I CB -0.307 37.831 38.000 0.230 0.000 1.064 720 I HN 0.283 nan 8.210 nan 0.000 0.414 721 L N 0.638 121.846 121.223 -0.026 0.000 2.131 721 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 721 L C 2.812 179.677 176.870 -0.009 0.000 1.092 721 L CA 1.232 56.029 54.840 -0.070 0.000 0.759 721 L CB -0.742 41.219 42.059 -0.163 0.000 0.903 721 L HN 0.252 nan 8.230 nan 0.000 0.435 722 A N 0.158 122.972 122.820 -0.010 0.000 2.070 722 A HA -0.185 4.134 4.320 -0.002 0.000 0.220 722 A C 2.273 179.882 177.584 0.043 0.000 1.159 722 A CA 1.905 53.943 52.037 0.002 0.000 0.656 722 A CB -0.808 18.167 19.000 -0.041 0.000 0.800 722 A HN 0.539 nan 8.150 nan 0.000 0.453 723 T N -2.125 112.474 114.554 0.074 0.000 3.163 723 T HA -0.031 4.318 4.350 -0.002 0.000 0.260 723 T C 0.504 175.313 174.700 0.182 0.000 1.156 723 T CA 0.557 62.734 62.100 0.128 0.000 1.072 723 T CB -0.469 68.528 68.868 0.214 0.000 0.937 723 T HN 0.332 nan 8.240 nan 0.000 0.528 724 D N 1.322 121.814 120.400 0.153 0.000 2.342 724 D HA 0.072 4.711 4.640 -0.002 0.000 0.260 724 D C 1.178 177.578 176.300 0.167 0.000 1.278 724 D CA -0.462 53.633 54.000 0.158 0.000 0.910 724 D CB 0.207 41.074 40.800 0.112 0.000 1.079 724 D HN 0.120 nan 8.370 nan 0.000 0.496 725 L N 3.710 125.051 121.223 0.197 0.000 2.081 725 L HA -0.269 4.070 4.340 -0.002 0.000 0.212 725 L C 1.990 178.993 176.870 0.221 0.000 1.080 725 L CA 1.668 56.649 54.840 0.234 0.000 0.754 725 L CB -0.349 41.858 42.059 0.247 0.000 0.893 725 L HN 0.532 nan 8.230 nan 0.000 0.433 726 A N -0.198 122.716 122.820 0.156 0.000 1.940 726 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 726 A C 2.143 179.776 177.584 0.081 0.000 1.176 726 A CA 1.439 53.542 52.037 0.109 0.000 0.631 726 A CB -0.546 18.506 19.000 0.087 0.000 0.814 726 A HN 0.478 nan 8.150 nan 0.000 0.446 727 L N -2.095 119.181 121.223 0.089 0.000 2.156 727 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 727 L C 2.598 179.495 176.870 0.044 0.000 1.095 727 L CA 1.585 56.458 54.840 0.054 0.000 0.770 727 L CB -0.697 41.392 42.059 0.051 0.000 0.914 727 L HN 0.634 nan 8.230 nan 0.000 0.439 728 Y N 1.199 121.497 120.300 -0.004 0.000 2.145 728 Y HA -0.239 4.310 4.550 -0.002 0.000 0.286 728 Y C 2.353 178.231 175.900 -0.035 0.000 1.145 728 Y CA 1.467 59.546 58.100 -0.034 0.000 1.148 728 Y CB -0.327 38.123 38.460 -0.016 0.000 0.981 728 Y HN -0.016 nan 8.280 nan 0.000 0.507 729 I N 0.500 120.942 120.570 -0.213 0.000 2.286 729 I HA -0.292 3.877 4.170 -0.002 0.000 0.248 729 I C 2.510 178.483 176.117 -0.239 0.000 1.115 729 I CA 1.833 62.967 61.300 -0.276 0.000 1.392 729 I CB -0.378 37.610 38.000 -0.019 0.000 1.065 729 I HN 0.169 nan 8.210 nan 0.000 0.418 730 K N 0.890 121.204 120.400 -0.143 0.000 2.097 730 K HA -0.072 4.247 4.320 -0.002 0.000 0.205 730 K C 2.128 178.651 176.600 -0.129 0.000 1.050 730 K CA 1.199 57.428 56.287 -0.097 0.000 0.938 730 K CB 0.112 32.588 32.500 -0.039 0.000 0.718 730 K HN 0.199 nan 8.250 nan 0.000 0.442 731 R N -0.171 120.222 120.500 -0.178 0.000 2.265 731 R HA 0.059 4.398 4.340 -0.002 0.000 0.194 731 R C 2.143 178.285 176.300 -0.264 0.000 0.931 731 R CA 0.457 56.461 56.100 -0.161 0.000 1.032 731 R CB 0.073 30.305 30.300 -0.114 0.000 0.980 731 R HN 0.263 nan 8.270 nan 0.000 0.497 732 R N 0.661 120.859 120.500 -0.503 0.000 2.127 732 R HA -0.058 4.281 4.340 -0.002 0.000 0.238 732 R C 1.999 177.814 176.300 -0.807 0.000 1.134 732 R CA 1.692 57.318 56.100 -0.790 0.000 0.975 732 R CB -0.838 28.726 30.300 -1.227 0.000 0.865 732 R HN 0.118 nan 8.270 nan 0.000 0.447 733 G N 1.222 109.776 108.800 -0.410 0.000 2.440 733 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.218 733 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.218 733 G C 1.341 176.195 174.900 -0.078 0.000 1.154 733 G CA 0.885 45.887 45.100 -0.164 0.000 0.767 733 G HN 0.573 nan 8.290 nan 0.000 0.552 734 E N -0.665 119.500 120.200 -0.058 0.000 2.051 734 E HA -0.149 4.200 4.350 -0.002 0.000 0.192 734 E C 2.085 178.751 176.600 0.110 0.000 0.991 734 E CA 0.765 57.192 56.400 0.044 0.000 0.799 734 E CB -0.260 29.487 29.700 0.078 0.000 0.748 734 E HN 0.353 nan 8.360 nan 0.000 0.449 735 F N 0.580 120.459 119.950 -0.119 0.000 2.102 735 F HA -0.151 4.375 4.527 -0.001 0.000 0.298 735 F C 1.710 177.558 175.800 0.080 0.000 1.105 735 F CA 1.489 59.466 58.000 -0.038 0.000 1.239 735 F CB -0.614 38.307 39.000 -0.132 0.000 0.991 735 F HN 0.050 nan 8.300 nan 0.000 0.474 736 F N 0.034 119.932 119.950 -0.088 0.000 2.186 736 F HA -0.169 4.357 4.527 -0.001 0.000 0.299 736 F C 2.406 178.110 175.800 -0.160 0.000 1.090 736 F CA 0.835 58.712 58.000 -0.205 0.000 1.307 736 F CB -0.416 38.535 39.000 -0.080 0.000 1.019 736 F HN 0.023 nan 8.300 nan 0.000 0.489 737 E N 1.016 121.277 120.200 0.102 0.000 2.152 737 E HA -0.112 4.237 4.350 -0.002 0.000 0.192 737 E C 2.070 178.684 176.600 0.024 0.000 0.983 737 E CA 0.683 57.114 56.400 0.051 0.000 0.818 737 E CB -0.230 29.503 29.700 0.055 0.000 0.758 737 E HN 0.344 nan 8.360 nan 0.000 0.467 738 L N 0.194 121.443 121.223 0.043 0.000 2.093 738 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 738 L C 2.073 178.953 176.870 0.017 0.000 1.085 738 L CA 0.555 55.441 54.840 0.078 0.000 0.755 738 L CB -0.322 41.860 42.059 0.204 0.000 0.904 738 L HN 0.254 nan 8.230 nan 0.000 0.435 739 I N -0.359 120.138 120.570 -0.121 0.000 2.252 739 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 739 I C 2.661 178.662 176.117 -0.193 0.000 1.102 739 I CA 1.324 62.486 61.300 -0.230 0.000 1.385 739 I CB -0.993 36.750 38.000 -0.428 0.000 1.064 739 I HN 0.331 nan 8.210 nan 0.000 0.414 740 R N 1.451 121.860 120.500 -0.151 0.000 2.092 740 R HA -0.146 4.193 4.340 -0.002 0.000 0.231 740 R C 1.766 178.018 176.300 -0.080 0.000 1.119 740 R CA 1.340 57.363 56.100 -0.129 0.000 0.970 740 R CB 0.069 30.320 30.300 -0.082 0.000 0.864 740 R HN 0.203 nan 8.270 nan 0.000 0.440 741 K N 0.158 120.532 120.400 -0.044 0.000 2.417 741 K HA 0.051 4.370 4.320 -0.002 0.000 0.196 741 K C 0.019 176.612 176.600 -0.011 0.000 1.023 741 K CA 0.057 56.332 56.287 -0.020 0.000 1.122 741 K CB 0.059 32.559 32.500 0.001 0.000 0.850 741 K HN 0.255 nan 8.250 nan 0.000 0.521 742 N N 1.680 120.368 118.700 -0.019 0.000 2.727 742 N HA -0.253 4.486 4.740 -0.002 0.000 0.249 742 N C -0.374 175.159 175.510 0.038 0.000 1.048 742 N CA 0.399 53.451 53.050 0.005 0.000 0.714 742 N CB -0.444 38.038 38.487 -0.008 0.000 0.959 742 N HN 0.434 nan 8.380 nan 0.000 0.544 743 Q N -0.340 119.496 119.800 0.061 0.000 2.198 743 Q HA 0.132 4.471 4.340 -0.002 0.000 0.209 743 Q C -0.164 175.902 176.000 0.110 0.000 0.848 743 Q CA -0.387 55.456 55.803 0.066 0.000 0.974 743 Q CB 0.369 29.140 28.738 0.055 0.000 1.115 743 Q HN 0.383 nan 8.270 nan 0.000 0.494 744 F N 2.752 122.693 119.950 -0.014 0.000 2.533 744 F HA 0.128 4.654 4.527 -0.002 0.000 0.378 744 F C -0.117 175.679 175.800 -0.006 0.000 1.070 744 F CA -0.074 57.927 58.000 0.001 0.000 1.172 744 F CB 0.278 39.265 39.000 -0.021 0.000 1.085 744 F HN -0.071 nan 8.300 nan 0.000 0.552 745 N N 6.355 124.706 118.700 -0.581 0.000 2.594 745 N HA 0.177 4.916 4.740 -0.002 0.000 0.280 745 N C -0.142 175.067 175.510 -0.502 0.000 1.156 745 N CA -0.470 52.313 53.050 -0.445 0.000 0.831 745 N CB 0.649 39.026 38.487 -0.182 0.000 1.379 745 N HN 0.684 nan 8.380 nan 0.000 0.536 746 L N 1.299 122.178 121.223 -0.574 0.000 2.465 746 L HA 0.055 4.394 4.340 -0.002 0.000 0.224 746 L C 1.367 178.132 176.870 -0.175 0.000 1.145 746 L CA 0.628 55.242 54.840 -0.376 0.000 0.834 746 L CB 0.055 41.916 42.059 -0.331 0.000 0.944 746 L HN 0.502 nan 8.230 nan 0.000 0.451 747 E N -0.123 119.989 120.200 -0.146 0.000 2.347 747 E HA -0.113 4.236 4.350 -0.002 0.000 0.196 747 E C 0.338 176.906 176.600 -0.053 0.000 1.008 747 E CA 0.412 56.766 56.400 -0.077 0.000 0.852 747 E CB -0.275 29.388 29.700 -0.063 0.000 0.783 747 E HN 0.390 nan 8.360 nan 0.000 0.505 748 D N 0.996 121.358 120.400 -0.064 0.000 2.325 748 D HA 0.037 4.676 4.640 -0.002 0.000 0.251 748 D C -1.731 174.572 176.300 0.005 0.000 1.196 748 D CA -2.002 51.987 54.000 -0.018 0.000 0.866 748 D CB 1.436 42.231 40.800 -0.007 0.000 1.101 748 D HN -0.245 nan 8.370 nan 0.000 0.476 749 P HA -0.214 nan 4.420 nan 0.000 0.216 749 P C 0.898 178.235 177.300 0.062 0.000 1.154 749 P CA 1.289 64.412 63.100 0.038 0.000 0.865 749 P CB 0.042 31.768 31.700 0.044 0.000 0.789 750 H N -0.280 118.792 119.070 0.003 0.000 2.353 750 H HA -0.082 4.473 4.556 -0.002 0.000 0.300 750 H C 2.005 177.352 175.328 0.032 0.000 1.090 750 H CA 1.742 57.798 56.048 0.014 0.000 1.327 750 H CB -0.432 29.338 29.762 0.013 0.000 1.383 750 H HN 0.140 nan 8.280 nan 0.000 0.508 751 Q N -0.424 119.376 119.800 0.001 0.000 2.172 751 Q HA -0.131 4.208 4.340 -0.002 0.000 0.200 751 Q C 2.153 178.160 176.000 0.012 0.000 0.964 751 Q CA 1.259 57.057 55.803 -0.009 0.000 0.855 751 Q CB 0.051 28.772 28.738 -0.029 0.000 0.918 751 Q HN 0.220 nan 8.270 nan 0.000 0.444 752 K N 1.719 122.117 120.400 -0.004 0.000 2.026 752 K HA -0.197 4.122 4.320 -0.002 0.000 0.208 752 K C 1.728 178.363 176.600 0.058 0.000 1.048 752 K CA 1.661 57.982 56.287 0.055 0.000 0.929 752 K CB -0.204 32.312 32.500 0.027 0.000 0.713 752 K HN 0.156 nan 8.250 nan 0.000 0.439 753 E N 0.063 120.248 120.200 -0.025 0.000 2.058 753 E HA -0.197 4.152 4.350 -0.002 0.000 0.194 753 E C 2.047 178.580 176.600 -0.112 0.000 0.997 753 E CA 1.223 57.582 56.400 -0.069 0.000 0.801 753 E CB -0.184 29.463 29.700 -0.089 0.000 0.746 753 E HN 0.355 nan 8.360 nan 0.000 0.450 754 L N 0.262 121.384 121.223 -0.168 0.000 1.989 754 L HA -0.206 4.133 4.340 -0.002 0.000 0.211 754 L C 2.481 179.247 176.870 -0.173 0.000 1.071 754 L CA 1.613 56.343 54.840 -0.182 0.000 0.749 754 L CB -0.417 41.547 42.059 -0.158 0.000 0.890 754 L HN 0.274 nan 8.230 nan 0.000 0.431 755 F N 0.504 120.344 119.950 -0.184 0.000 2.134 755 F HA -0.241 4.285 4.527 -0.002 0.000 0.299 755 F C 2.185 177.888 175.800 -0.162 0.000 1.097 755 F CA 1.555 59.442 58.000 -0.189 0.000 1.264 755 F CB -0.338 38.735 39.000 0.121 0.000 1.001 755 F HN -0.032 nan 8.300 nan 0.000 0.479 756 L N -0.203 120.871 121.223 -0.248 0.000 2.083 756 L HA -0.168 4.171 4.340 -0.002 0.000 0.209 756 L C 2.788 179.478 176.870 -0.300 0.000 1.083 756 L CA 1.059 55.716 54.840 -0.305 0.000 0.752 756 L CB -1.256 40.733 42.059 -0.116 0.000 0.899 756 L HN 0.235 nan 8.230 nan 0.000 0.433 757 A N -0.140 122.536 122.820 -0.239 0.000 1.902 757 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 757 A C 2.329 179.777 177.584 -0.227 0.000 1.181 757 A CA 1.524 53.448 52.037 -0.188 0.000 0.623 757 A CB -0.333 18.584 19.000 -0.137 0.000 0.818 757 A HN 0.264 nan 8.150 nan 0.000 0.443 758 M N -1.207 118.186 119.600 -0.346 0.000 2.175 758 M HA -0.055 4.424 4.480 -0.002 0.000 0.264 758 M C 2.154 178.236 176.300 -0.363 0.000 1.063 758 M CA 1.106 56.196 55.300 -0.350 0.000 1.119 758 M CB -1.329 30.903 32.600 -0.614 0.000 1.377 758 M HN 0.435 nan 8.290 nan 0.000 0.415 759 L N 0.522 121.449 121.223 -0.494 0.000 2.046 759 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 759 L C 2.318 179.034 176.870 -0.257 0.000 1.077 759 L CA 1.579 56.175 54.840 -0.407 0.000 0.747 759 L CB -0.520 41.193 42.059 -0.577 0.000 0.896 759 L HN 0.163 nan 8.230 nan 0.000 0.432 760 M N -1.249 118.203 119.600 -0.246 0.000 2.086 760 M HA -0.176 4.303 4.480 -0.002 0.000 0.261 760 M C 2.207 178.392 176.300 -0.191 0.000 1.067 760 M CA 2.027 57.210 55.300 -0.196 0.000 1.116 760 M CB -1.588 30.918 32.600 -0.157 0.000 1.348 760 M HN 0.257 nan 8.290 nan 0.000 0.407 761 T N 1.099 115.529 114.554 -0.206 0.000 2.746 761 T HA -0.066 4.283 4.350 -0.002 0.000 0.267 761 T C 1.882 176.444 174.700 -0.229 0.000 1.039 761 T CA 1.613 63.568 62.100 -0.242 0.000 1.142 761 T CB -0.336 68.270 68.868 -0.437 0.000 0.866 761 T HN 0.488 nan 8.240 nan 0.000 0.444 762 A N 0.517 123.195 122.820 -0.237 0.000 1.908 762 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 762 A C 2.680 180.313 177.584 0.083 0.000 1.181 762 A CA 1.617 53.576 52.037 -0.130 0.000 0.627 762 A CB -1.255 17.697 19.000 -0.079 0.000 0.818 762 A HN 0.643 nan 8.150 nan 0.000 0.445 763 C N -1.044 118.249 119.300 -0.012 0.000 2.457 763 C HA -0.031 4.428 4.460 -0.002 0.000 0.278 763 C C 2.445 177.420 174.990 -0.025 0.000 1.309 763 C CA 1.043 60.052 59.018 -0.014 0.000 1.735 763 C CB -1.035 26.650 27.740 -0.092 0.000 1.992 763 C HN 0.735 nan 8.230 nan 0.000 0.493 764 D N 0.709 121.069 120.400 -0.066 0.000 2.178 764 D HA -0.071 4.568 4.640 -0.002 0.000 0.201 764 D C 1.675 178.112 176.300 0.227 0.000 0.980 764 D CA 1.078 55.091 54.000 0.021 0.000 0.842 764 D CB -0.155 40.632 40.800 -0.022 0.000 0.948 764 D HN 0.431 nan 8.370 nan 0.000 0.472 765 L N 0.183 121.517 121.223 0.185 0.000 2.607 765 L HA 0.118 4.457 4.340 -0.002 0.000 0.228 765 L C 2.047 179.093 176.870 0.294 0.000 1.123 765 L CA 0.376 55.380 54.840 0.274 0.000 0.890 765 L CB -0.119 42.081 42.059 0.235 0.000 1.103 765 L HN 0.018 nan 8.230 nan 0.000 0.468 766 S N 0.510 116.351 115.700 0.235 0.000 2.465 766 S HA -0.199 4.270 4.470 -0.002 0.000 0.241 766 S C 2.117 176.781 174.600 0.106 0.000 1.000 766 S CA 0.904 59.195 58.200 0.152 0.000 0.964 766 S CB -0.235 63.027 63.200 0.104 0.000 0.763 766 S HN 0.391 nan 8.310 nan 0.000 0.512 767 A N 1.399 124.311 122.820 0.154 0.000 2.024 767 A HA 0.034 4.353 4.320 -0.002 0.000 0.220 767 A C 2.004 179.661 177.584 0.121 0.000 1.164 767 A CA 1.339 53.452 52.037 0.126 0.000 0.643 767 A CB -0.736 18.356 19.000 0.154 0.000 0.806 767 A HN 0.558 nan 8.150 nan 0.000 0.451 768 I N 0.336 121.006 120.570 0.166 0.000 2.916 768 I HA -0.114 4.055 4.170 -0.002 0.000 0.267 768 I C 2.185 178.355 176.117 0.087 0.000 1.263 768 I CA 1.905 63.324 61.300 0.199 0.000 1.471 768 I CB -0.051 38.126 38.000 0.296 0.000 1.089 768 I HN 0.466 nan 8.210 nan 0.000 0.468 769 T N -3.305 111.229 114.554 -0.033 0.000 3.069 769 T HA 0.176 4.525 4.350 -0.002 0.000 0.252 769 T C 0.950 175.605 174.700 -0.075 0.000 1.053 769 T CA -0.419 61.588 62.100 -0.155 0.000 0.964 769 T CB -0.013 68.624 68.868 -0.385 0.000 1.005 769 T HN -0.114 nan 8.240 nan 0.000 0.532 770 K N 2.566 122.962 120.400 -0.006 0.000 2.219 770 K HA 0.364 4.683 4.320 -0.002 0.000 0.258 770 K C -2.633 173.975 176.600 0.013 0.000 1.008 770 K CA -2.437 53.854 56.287 0.005 0.000 0.928 770 K CB 0.045 32.550 32.500 0.009 0.000 0.983 770 K HN 0.129 nan 8.250 nan 0.000 0.484 771 P HA -0.129 nan 4.420 nan 0.000 0.266 771 P C 0.895 178.224 177.300 0.048 0.000 1.193 771 P CA 0.082 63.199 63.100 0.027 0.000 0.770 771 P CB 0.354 32.056 31.700 0.005 0.000 0.836 772 W N 5.094 126.312 121.300 -0.137 0.000 2.290 772 W HA -0.203 4.456 4.660 -0.001 0.000 0.323 772 W C -1.325 175.078 176.519 -0.194 0.000 1.260 772 W CA 1.757 58.984 57.345 -0.196 0.000 1.266 772 W CB -1.887 27.444 29.460 -0.215 0.000 1.149 772 W HN 0.423 nan 8.180 nan 0.000 0.482 773 P HA -0.180 nan 4.420 nan 0.000 0.218 773 P C 1.565 178.606 177.300 -0.432 0.000 1.148 773 P CA 2.069 64.885 63.100 -0.474 0.000 0.822 773 P CB -0.306 31.246 31.700 -0.247 0.000 0.784 774 I N -0.976 119.418 120.570 -0.294 0.000 2.277 774 I HA -0.222 3.947 4.170 -0.002 0.000 0.243 774 I C 2.594 178.575 176.117 -0.226 0.000 1.094 774 I CA 1.199 62.352 61.300 -0.244 0.000 1.393 774 I CB -0.624 37.288 38.000 -0.146 0.000 1.078 774 I HN -0.080 nan 8.210 nan 0.000 0.417 775 Q N 1.308 120.995 119.800 -0.188 0.000 2.084 775 Q HA -0.276 4.063 4.340 -0.002 0.000 0.202 775 Q C 2.096 177.995 176.000 -0.168 0.000 0.978 775 Q CA 1.840 57.592 55.803 -0.085 0.000 0.844 775 Q CB -0.423 28.354 28.738 0.066 0.000 0.898 775 Q HN 0.468 nan 8.270 nan 0.000 0.426 776 Q N -0.332 119.125 119.800 -0.572 0.000 2.084 776 Q HA -0.216 4.123 4.340 -0.002 0.000 0.202 776 Q C 2.218 178.040 176.000 -0.297 0.000 0.978 776 Q CA 1.720 57.148 55.803 -0.626 0.000 0.844 776 Q CB -0.118 27.873 28.738 -1.245 0.000 0.898 776 Q HN 0.455 nan 8.270 nan 0.000 0.426 777 R N 0.057 120.352 120.500 -0.341 0.000 2.066 777 R HA -0.121 4.218 4.340 -0.002 0.000 0.232 777 R C 2.113 178.294 176.300 -0.199 0.000 1.131 777 R CA 1.538 57.467 56.100 -0.285 0.000 0.955 777 R CB -0.234 29.826 30.300 -0.400 0.000 0.851 777 R HN 0.291 nan 8.270 nan 0.000 0.432 778 I N 0.849 121.322 120.570 -0.161 0.000 2.315 778 I HA -0.170 3.999 4.170 -0.002 0.000 0.248 778 I C 2.547 178.548 176.117 -0.194 0.000 1.117 778 I CA 1.059 62.292 61.300 -0.111 0.000 1.404 778 I CB -0.349 37.635 38.000 -0.027 0.000 1.071 778 I HN 0.313 nan 8.210 nan 0.000 0.419 779 A N 0.588 123.327 122.820 -0.136 0.000 1.940 779 A HA -0.245 4.074 4.320 -0.002 0.000 0.219 779 A C 2.202 179.621 177.584 -0.274 0.000 1.176 779 A CA 1.798 53.720 52.037 -0.191 0.000 0.631 779 A CB -0.568 18.454 19.000 0.037 0.000 0.814 779 A HN 0.470 nan 8.150 nan 0.000 0.446 780 E N -0.287 119.803 120.200 -0.184 0.000 2.106 780 E HA -0.105 4.244 4.350 -0.002 0.000 0.192 780 E C 1.921 178.375 176.600 -0.244 0.000 0.984 780 E CA 0.946 57.234 56.400 -0.186 0.000 0.806 780 E CB -0.251 29.382 29.700 -0.111 0.000 0.750 780 E HN 0.652 nan 8.360 nan 0.000 0.458 781 L N 0.464 121.544 121.223 -0.238 0.000 2.056 781 L HA -0.161 4.178 4.340 -0.002 0.000 0.207 781 L C 2.481 179.105 176.870 -0.409 0.000 1.078 781 L CA 0.696 55.403 54.840 -0.221 0.000 0.749 781 L CB -0.448 41.555 42.059 -0.095 0.000 0.901 781 L HN 0.047 nan 8.230 nan 0.000 0.433 782 V N 0.324 119.831 119.914 -0.679 0.000 2.287 782 V HA -0.308 3.812 4.120 -0.002 0.000 0.248 782 V C 2.785 178.269 176.094 -1.017 0.000 1.053 782 V CA 1.903 63.543 62.300 -1.099 0.000 1.027 782 V CB -0.935 30.130 31.823 -1.264 0.000 0.646 782 V HN 0.488 nan 8.190 nan 0.000 0.447 783 A N -0.473 121.882 122.820 -0.775 0.000 1.933 783 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 783 A C 2.384 179.526 177.584 -0.737 0.000 1.175 783 A CA 2.406 53.905 52.037 -0.896 0.000 0.628 783 A CB -0.920 17.558 19.000 -0.871 0.000 0.814 783 A HN 0.512 nan 8.150 nan 0.000 0.444 784 T N -0.141 114.170 114.554 -0.406 0.000 2.652 784 T HA -0.163 4.186 4.350 -0.002 0.000 0.267 784 T C 1.817 176.454 174.700 -0.105 0.000 1.039 784 T CA 1.668 63.669 62.100 -0.166 0.000 1.153 784 T CB -0.257 68.549 68.868 -0.104 0.000 0.863 784 T HN 0.626 nan 8.240 nan 0.000 0.428 785 E N -0.091 120.005 120.200 -0.174 0.000 2.051 785 E HA -0.091 4.258 4.350 -0.002 0.000 0.192 785 E C 2.066 178.725 176.600 0.098 0.000 0.991 785 E CA 0.937 57.309 56.400 -0.047 0.000 0.799 785 E CB -0.158 29.498 29.700 -0.073 0.000 0.748 785 E HN 0.378 nan 8.360 nan 0.000 0.449 786 F N 0.043 119.898 119.950 -0.159 0.000 2.102 786 F HA -0.154 4.372 4.527 -0.002 0.000 0.298 786 F C 2.177 178.010 175.800 0.054 0.000 1.105 786 F CA 0.784 58.718 58.000 -0.110 0.000 1.239 786 F CB -0.908 37.957 39.000 -0.226 0.000 0.991 786 F HN 0.028 nan 8.300 nan 0.000 0.474 787 F N 0.696 120.727 119.950 0.136 0.000 2.186 787 F HA -0.145 4.381 4.527 -0.002 0.000 0.299 787 F C 2.219 178.038 175.800 0.033 0.000 1.090 787 F CA 0.855 58.891 58.000 0.059 0.000 1.307 787 F CB -1.365 37.653 39.000 0.029 0.000 1.019 787 F HN -0.016 nan 8.300 nan 0.000 0.489 788 D N -0.339 120.187 120.400 0.210 0.000 2.117 788 D HA -0.184 4.455 4.640 -0.002 0.000 0.197 788 D C 2.280 178.603 176.300 0.038 0.000 0.987 788 D CA 1.032 55.092 54.000 0.100 0.000 0.829 788 D CB -0.438 40.398 40.800 0.061 0.000 0.961 788 D HN 0.349 nan 8.370 nan 0.000 0.460 789 Q N 0.207 120.015 119.800 0.012 0.000 2.079 789 Q HA -0.092 4.247 4.340 -0.002 0.000 0.200 789 Q C 2.127 178.119 176.000 -0.013 0.000 0.974 789 Q CA 1.718 57.436 55.803 -0.142 0.000 0.840 789 Q CB -0.335 28.296 28.738 -0.180 0.000 0.898 789 Q HN 0.273 nan 8.270 nan 0.000 0.430 790 G N 0.638 109.487 108.800 0.081 0.000 2.442 790 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.219 790 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.219 790 G C 0.914 175.864 174.900 0.084 0.000 1.141 790 G CA 1.052 46.212 45.100 0.099 0.000 0.763 790 G HN 0.393 nan 8.290 nan 0.000 0.554 791 D N 0.391 120.835 120.400 0.073 0.000 2.144 791 D HA -0.044 4.595 4.640 -0.002 0.000 0.199 791 D C 2.688 179.034 176.300 0.076 0.000 0.984 791 D CA 0.595 54.629 54.000 0.057 0.000 0.834 791 D CB -0.193 40.637 40.800 0.050 0.000 0.955 791 D HN 0.285 nan 8.370 nan 0.000 0.465 792 R N 0.534 121.092 120.500 0.096 0.000 2.090 792 R HA -0.029 4.310 4.340 -0.002 0.000 0.228 792 R C 2.170 178.610 176.300 0.234 0.000 1.110 792 R CA 0.751 56.950 56.100 0.165 0.000 0.973 792 R CB -0.090 30.324 30.300 0.190 0.000 0.869 792 R HN 0.309 nan 8.270 nan 0.000 0.440 793 E N 0.361 120.717 120.200 0.260 0.000 2.077 793 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 793 E C 2.101 178.765 176.600 0.108 0.000 0.989 793 E CA 0.919 57.448 56.400 0.215 0.000 0.800 793 E CB -0.033 29.788 29.700 0.202 0.000 0.746 793 E HN 0.198 nan 8.360 nan 0.000 0.452 794 R N 1.055 121.606 120.500 0.085 0.000 2.081 794 R HA -0.141 4.198 4.340 -0.002 0.000 0.235 794 R C 2.210 178.537 176.300 0.044 0.000 1.131 794 R CA 1.549 57.679 56.100 0.050 0.000 0.960 794 R CB 0.062 30.383 30.300 0.035 0.000 0.856 794 R HN -0.061 nan 8.270 nan 0.000 0.436 795 K N -0.204 120.229 120.400 0.055 0.000 2.098 795 K HA -0.063 4.256 4.320 -0.002 0.000 0.203 795 K C 1.624 178.251 176.600 0.044 0.000 1.051 795 K CA 1.232 57.546 56.287 0.045 0.000 0.957 795 K CB 0.289 32.818 32.500 0.048 0.000 0.738 795 K HN 0.177 nan 8.250 nan 0.000 0.447 796 E N 0.007 120.244 120.200 0.061 0.000 2.127 796 E HA -0.001 4.348 4.350 -0.002 0.000 0.191 796 E C 1.603 178.211 176.600 0.013 0.000 0.964 796 E CA 0.589 57.015 56.400 0.043 0.000 0.832 796 E CB 0.296 30.036 29.700 0.067 0.000 0.790 796 E HN 0.167 nan 8.360 nan 0.000 0.465 797 L N 0.826 122.058 121.223 0.015 0.000 2.567 797 L HA 0.133 4.472 4.340 -0.002 0.000 0.225 797 L C 0.060 176.929 176.870 -0.001 0.000 1.119 797 L CA -0.067 54.764 54.840 -0.013 0.000 0.871 797 L CB -0.078 41.961 42.059 -0.034 0.000 1.036 797 L HN 0.135 nan 8.230 nan 0.000 0.459 798 N N 1.643 120.351 118.700 0.013 0.000 2.735 798 N HA -0.185 4.554 4.740 -0.002 0.000 0.248 798 N C -0.359 175.156 175.510 0.009 0.000 1.083 798 N CA 0.949 54.005 53.050 0.010 0.000 0.703 798 N CB -1.246 37.243 38.487 0.003 0.000 1.005 798 N HN 0.462 nan 8.380 nan 0.000 0.550 799 I N -2.323 118.257 120.570 0.017 0.000 2.509 799 I HA 0.454 4.623 4.170 -0.002 0.000 0.293 799 I C 0.344 176.474 176.117 0.022 0.000 1.020 799 I CA -1.101 60.209 61.300 0.016 0.000 1.088 799 I CB 1.973 39.981 38.000 0.014 0.000 1.267 799 I HN -0.156 nan 8.210 nan 0.000 0.430 800 E N 7.757 127.965 120.200 0.014 0.000 2.351 800 E HA 0.277 4.626 4.350 -0.002 0.000 0.266 800 E C -2.221 174.389 176.600 0.017 0.000 1.031 800 E CA -1.249 55.158 56.400 0.012 0.000 0.911 800 E CB 0.523 30.226 29.700 0.005 0.000 0.986 800 E HN 0.449 nan 8.360 nan 0.000 0.446 801 P HA 0.037 nan 4.420 nan 0.000 0.272 801 P C -0.466 176.845 177.300 0.018 0.000 1.223 801 P CA -0.407 62.711 63.100 0.030 0.000 0.784 801 P CB 0.525 32.251 31.700 0.042 0.000 0.923 802 T N -1.520 113.042 114.554 0.014 0.000 2.802 802 T HA 0.019 4.368 4.350 -0.002 0.000 0.305 802 T C 0.898 175.610 174.700 0.021 0.000 1.053 802 T CA -0.194 61.910 62.100 0.007 0.000 1.058 802 T CB 0.104 68.966 68.868 -0.012 0.000 0.988 802 T HN 0.228 nan 8.240 nan 0.000 0.539 803 D N 0.515 120.929 120.400 0.023 0.000 2.126 803 D HA -0.160 4.479 4.640 -0.002 0.000 0.190 803 D C 2.079 178.442 176.300 0.105 0.000 1.001 803 D CA 1.972 55.999 54.000 0.046 0.000 0.841 803 D CB -0.544 40.278 40.800 0.037 0.000 0.949 803 D HN 0.747 nan 8.370 nan 0.000 0.446 804 L N -2.096 119.168 121.223 0.068 0.000 2.265 804 L HA -0.059 4.280 4.340 -0.002 0.000 0.215 804 L C 1.596 178.582 176.870 0.193 0.000 1.117 804 L CA 1.193 56.090 54.840 0.095 0.000 0.782 804 L CB -0.309 41.723 42.059 -0.045 0.000 0.914 804 L HN -0.081 nan 8.230 nan 0.000 0.441 805 M N -0.276 119.405 119.600 0.136 0.000 2.428 805 M HA 0.237 4.716 4.480 -0.002 0.000 0.239 805 M C 0.105 176.575 176.300 0.283 0.000 1.121 805 M CA -0.000 55.430 55.300 0.217 0.000 1.019 805 M CB -1.133 31.497 32.600 0.050 0.000 1.485 805 M HN 0.275 nan 8.290 nan 0.000 0.484 806 N N 1.448 120.252 118.700 0.174 0.000 2.457 806 N HA 0.177 4.916 4.740 -0.002 0.000 0.250 806 N C 0.852 176.054 175.510 -0.514 0.000 0.982 806 N CA 0.022 53.027 53.050 -0.075 0.000 0.941 806 N CB 1.137 39.597 38.487 -0.046 0.000 1.120 806 N HN 0.130 nan 8.380 nan 0.000 0.505 807 R N 2.749 122.796 120.500 -0.755 0.000 2.170 807 R HA -0.130 4.209 4.340 -0.002 0.000 0.242 807 R C 0.748 176.647 176.300 -0.668 0.000 1.145 807 R CA 1.654 57.052 56.100 -1.169 0.000 0.984 807 R CB 0.182 30.162 30.300 -0.534 0.000 0.869 807 R HN 0.670 nan 8.270 nan 0.000 0.455 808 E N -0.050 119.932 120.200 -0.362 0.000 2.204 808 E HA -0.153 4.196 4.350 -0.002 0.000 0.195 808 E C 0.886 177.393 176.600 -0.155 0.000 0.990 808 E CA 0.818 57.099 56.400 -0.198 0.000 0.821 808 E CB 0.188 29.817 29.700 -0.119 0.000 0.750 808 E HN 0.162 nan 8.360 nan 0.000 0.477 809 K N 0.891 121.186 120.400 -0.175 0.000 2.469 809 K HA 0.054 4.373 4.320 -0.002 0.000 0.201 809 K C 1.236 177.862 176.600 0.043 0.000 1.028 809 K CA 0.047 56.309 56.287 -0.042 0.000 1.170 809 K CB 0.276 32.789 32.500 0.022 0.000 0.874 809 K HN 0.056 nan 8.250 nan 0.000 0.507 810 K N 2.103 122.489 120.400 -0.024 0.000 2.074 810 K HA -0.223 4.096 4.320 -0.002 0.000 0.209 810 K C 1.493 178.172 176.600 0.132 0.000 1.048 810 K CA 2.137 58.531 56.287 0.178 0.000 0.926 810 K CB -0.066 32.506 32.500 0.120 0.000 0.713 810 K HN 0.380 nan 8.250 nan 0.000 0.444 811 N N -0.111 118.631 118.700 0.069 0.000 2.443 811 N HA -0.158 4.581 4.740 -0.002 0.000 0.184 811 N C 0.989 176.542 175.510 0.073 0.000 1.037 811 N CA 1.050 54.141 53.050 0.069 0.000 0.896 811 N CB 0.085 38.599 38.487 0.044 0.000 0.959 811 N HN 0.118 nan 8.380 nan 0.000 0.442 812 K N -0.212 120.228 120.400 0.065 0.000 2.372 812 K HA 0.265 4.584 4.320 -0.002 0.000 0.200 812 K C 1.048 177.664 176.600 0.027 0.000 1.022 812 K CA -0.219 56.098 56.287 0.051 0.000 1.125 812 K CB 0.218 32.742 32.500 0.040 0.000 0.855 812 K HN 0.235 nan 8.250 nan 0.000 0.524 813 I N 1.844 122.430 120.570 0.027 0.000 2.194 813 I HA -0.247 3.922 4.170 -0.002 0.000 0.246 813 I C -1.060 174.894 176.117 -0.270 0.000 1.093 813 I CA 1.435 62.672 61.300 -0.104 0.000 1.355 813 I CB -0.882 37.058 38.000 -0.100 0.000 1.046 813 I HN 0.082 nan 8.210 nan 0.000 0.413 814 P HA -0.215 nan 4.420 nan 0.000 0.214 814 P C 1.856 179.128 177.300 -0.047 0.000 1.163 814 P CA 2.290 65.392 63.100 0.004 0.000 0.889 814 P CB -0.153 31.729 31.700 0.302 0.000 0.790 815 S N -1.678 114.024 115.700 0.004 0.000 2.402 815 S HA -0.132 4.337 4.470 -0.002 0.000 0.229 815 S C 1.957 176.544 174.600 -0.021 0.000 1.021 815 S CA 1.228 59.435 58.200 0.013 0.000 0.974 815 S CB -1.351 61.867 63.200 0.030 0.000 0.800 815 S HN 0.038 nan 8.310 nan 0.000 0.484 816 M N 0.521 120.082 119.600 -0.065 0.000 2.254 816 M HA 0.013 4.493 4.480 -0.002 0.000 0.265 816 M C 2.479 178.727 176.300 -0.088 0.000 1.066 816 M CA 0.966 56.232 55.300 -0.055 0.000 1.123 816 M CB -0.310 32.257 32.600 -0.055 0.000 1.388 816 M HN 0.298 nan 8.290 nan 0.000 0.425 817 Q N -0.115 119.529 119.800 -0.260 0.000 2.123 817 Q HA -0.057 4.282 4.340 -0.002 0.000 0.199 817 Q C 2.284 178.250 176.000 -0.057 0.000 0.966 817 Q CA 1.241 56.851 55.803 -0.322 0.000 0.845 817 Q CB -0.461 27.608 28.738 -1.115 0.000 0.907 817 Q HN 0.380 nan 8.270 nan 0.000 0.439 818 V N 0.409 120.309 119.914 -0.023 0.000 2.343 818 V HA -0.181 3.938 4.120 -0.002 0.000 0.247 818 V C 2.292 178.432 176.094 0.076 0.000 1.051 818 V CA 1.964 64.310 62.300 0.076 0.000 1.036 818 V CB -1.098 30.777 31.823 0.087 0.000 0.654 818 V HN 0.428 nan 8.190 nan 0.000 0.451 819 G N -1.049 107.794 108.800 0.071 0.000 2.432 819 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.219 819 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.219 819 G C 1.525 176.509 174.900 0.140 0.000 1.135 819 G CA 0.908 46.060 45.100 0.088 0.000 0.767 819 G HN 0.489 nan 8.290 nan 0.000 0.550 820 F N 1.317 121.269 119.950 0.004 0.000 2.128 820 F HA 0.134 4.660 4.527 -0.001 0.000 0.295 820 F C 2.422 178.257 175.800 0.058 0.000 1.100 820 F CA 0.656 58.672 58.000 0.027 0.000 1.260 820 F CB -0.232 38.768 39.000 0.001 0.000 1.009 820 F HN 0.085 nan 8.300 nan 0.000 0.476 821 I N 0.250 120.805 120.570 -0.026 0.000 2.163 821 I HA -0.311 3.858 4.170 -0.002 0.000 0.243 821 I C 2.017 178.093 176.117 -0.067 0.000 1.085 821 I CA 1.671 62.922 61.300 -0.082 0.000 1.347 821 I CB -0.558 37.485 38.000 0.072 0.000 1.044 821 I HN 0.089 nan 8.210 nan 0.000 0.408 822 D N 0.893 121.288 120.400 -0.009 0.000 2.097 822 D HA -0.112 4.527 4.640 -0.002 0.000 0.197 822 D C 2.174 178.470 176.300 -0.006 0.000 0.984 822 D CA 1.620 55.621 54.000 0.002 0.000 0.826 822 D CB -0.128 40.686 40.800 0.024 0.000 0.973 822 D HN 0.333 nan 8.370 nan 0.000 0.460 823 A N -0.372 122.448 122.820 0.000 0.000 2.021 823 A HA 0.063 4.382 4.320 -0.002 0.000 0.216 823 A C 2.062 179.663 177.584 0.028 0.000 1.163 823 A CA 0.680 52.734 52.037 0.029 0.000 0.676 823 A CB 0.028 19.069 19.000 0.068 0.000 0.818 823 A HN 0.184 nan 8.150 nan 0.000 0.453 824 I N -2.362 118.159 120.570 -0.083 0.000 3.739 824 I HA -0.050 4.119 4.170 -0.002 0.000 0.272 824 I C 1.914 177.952 176.117 -0.131 0.000 1.167 824 I CA 0.443 61.699 61.300 -0.073 0.000 1.386 824 I CB -0.326 37.519 38.000 -0.258 0.000 1.490 824 I HN 0.263 nan 8.210 nan 0.000 0.452 825 C N 1.151 120.270 119.300 -0.303 0.000 2.500 825 C HA -0.026 4.433 4.460 -0.002 0.000 0.279 825 C C 2.631 177.606 174.990 -0.024 0.000 1.288 825 C CA 0.099 59.002 59.018 -0.192 0.000 1.710 825 C CB -0.755 26.914 27.740 -0.117 0.000 2.052 825 C HN 0.380 nan 8.230 nan 0.000 0.488 826 L N 1.037 122.264 121.223 0.007 0.000 1.978 826 L HA -0.229 4.110 4.340 -0.002 0.000 0.218 826 L C 2.639 179.507 176.870 -0.004 0.000 1.075 826 L CA 1.824 56.686 54.840 0.036 0.000 0.767 826 L CB -1.344 40.716 42.059 0.002 0.000 0.890 826 L HN 0.437 nan 8.230 nan 0.000 0.434 827 Q N -1.479 118.284 119.800 -0.062 0.000 2.124 827 Q HA -0.228 4.111 4.340 -0.002 0.000 0.202 827 Q C 2.174 178.115 176.000 -0.098 0.000 0.977 827 Q CA 1.352 57.034 55.803 -0.202 0.000 0.850 827 Q CB -0.219 28.300 28.738 -0.365 0.000 0.901 827 Q HN 0.351 nan 8.270 nan 0.000 0.429 828 L N -0.385 120.875 121.223 0.061 0.000 1.994 828 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 828 L C 1.770 178.593 176.870 -0.080 0.000 1.071 828 L CA 1.848 56.734 54.840 0.076 0.000 0.745 828 L CB -0.766 41.141 42.059 -0.254 0.000 0.892 828 L HN 0.199 nan 8.230 nan 0.000 0.431 829 Y N -0.105 120.221 120.300 0.044 0.000 2.352 829 Y HA -0.153 4.396 4.550 -0.002 0.000 0.292 829 Y C 2.498 178.392 175.900 -0.011 0.000 1.136 829 Y CA 1.180 59.275 58.100 -0.007 0.000 1.227 829 Y CB -0.228 38.189 38.460 -0.073 0.000 0.991 829 Y HN 0.330 nan 8.280 nan 0.000 0.545 830 E N 0.241 120.491 120.200 0.083 0.000 2.077 830 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 830 E C 2.433 179.044 176.600 0.019 0.000 0.989 830 E CA 0.951 57.349 56.400 -0.003 0.000 0.800 830 E CB -0.238 29.434 29.700 -0.048 0.000 0.746 830 E HN 0.472 nan 8.360 nan 0.000 0.452 831 A N 1.115 123.986 122.820 0.085 0.000 1.902 831 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 831 A C 2.157 179.856 177.584 0.191 0.000 1.181 831 A CA 1.057 53.181 52.037 0.145 0.000 0.623 831 A CB -0.555 18.614 19.000 0.282 0.000 0.818 831 A HN 0.220 nan 8.150 nan 0.000 0.443 832 L N -0.206 121.164 121.223 0.245 0.000 2.083 832 L HA -0.109 4.230 4.340 -0.002 0.000 0.209 832 L C 2.443 179.408 176.870 0.158 0.000 1.083 832 L CA 2.661 57.655 54.840 0.256 0.000 0.752 832 L CB -0.931 41.264 42.059 0.227 0.000 0.899 832 L HN 0.373 nan 8.230 nan 0.000 0.433 833 T N -1.682 112.921 114.554 0.083 0.000 2.867 833 T HA -0.152 4.197 4.350 -0.002 0.000 0.268 833 T C 1.754 176.437 174.700 -0.028 0.000 1.057 833 T CA 1.230 63.342 62.100 0.020 0.000 1.136 833 T CB -0.371 68.495 68.868 -0.003 0.000 0.874 833 T HN 0.425 nan 8.240 nan 0.000 0.466 834 H N 0.347 119.415 119.070 -0.004 0.000 2.387 834 H HA 0.025 4.580 4.556 -0.002 0.000 0.299 834 H C 2.415 177.700 175.328 -0.071 0.000 1.090 834 H CA 0.955 56.968 56.048 -0.058 0.000 1.332 834 H CB -0.425 29.265 29.762 -0.120 0.000 1.386 834 H HN 0.205 nan 8.280 nan 0.000 0.516 835 V N -0.295 119.644 119.914 0.043 0.000 2.379 835 V HA -0.087 4.032 4.120 -0.002 0.000 0.245 835 V C 1.068 177.198 176.094 0.061 0.000 1.044 835 V CA 1.314 63.598 62.300 -0.025 0.000 1.036 835 V CB -0.063 31.731 31.823 -0.049 0.000 0.664 835 V HN 0.195 nan 8.190 nan 0.000 0.453 836 S N -0.905 114.851 115.700 0.093 0.000 2.776 836 S HA 0.223 4.692 4.470 -0.002 0.000 0.284 836 S C 0.867 175.515 174.600 0.080 0.000 1.160 836 S CA -0.456 57.800 58.200 0.094 0.000 1.051 836 S CB 1.291 64.568 63.200 0.129 0.000 1.037 836 S HN 0.636 nan 8.310 nan 0.000 0.485 837 E N 2.512 122.744 120.200 0.053 0.000 2.219 837 E HA -0.201 4.149 4.350 -0.002 0.000 0.198 837 E C 0.217 176.864 176.600 0.078 0.000 0.998 837 E CA 1.333 57.753 56.400 0.033 0.000 0.818 837 E CB -0.220 29.478 29.700 -0.004 0.000 0.741 837 E HN 0.624 nan 8.360 nan 0.000 0.477 838 D N 0.149 120.607 120.400 0.097 0.000 2.378 838 D HA -0.025 4.614 4.640 -0.002 0.000 0.227 838 D C 0.760 177.153 176.300 0.155 0.000 1.012 838 D CA 0.445 54.529 54.000 0.139 0.000 0.905 838 D CB 0.049 40.932 40.800 0.137 0.000 0.895 838 D HN 0.300 nan 8.370 nan 0.000 0.532 839 C N 0.418 119.765 119.300 0.078 0.000 2.697 839 C HA 0.070 4.529 4.460 -0.002 0.000 0.267 839 C C 2.092 176.952 174.990 -0.217 0.000 1.278 839 C CA -0.845 58.108 59.018 -0.108 0.000 1.708 839 C CB -1.700 26.045 27.740 0.008 0.000 1.860 839 C HN 0.265 nan 8.230 nan 0.000 0.589 840 F N 3.860 123.695 119.950 -0.192 0.000 2.154 840 F HA -0.096 4.430 4.527 -0.001 0.000 0.301 840 F C -0.797 174.858 175.800 -0.242 0.000 1.087 840 F CA 1.597 59.491 58.000 -0.177 0.000 1.274 840 F CB -1.559 37.376 39.000 -0.107 0.000 1.009 840 F HN 0.175 nan 8.300 nan 0.000 0.485 841 P HA -0.192 nan 4.420 nan 0.000 0.217 841 P C 2.067 178.975 177.300 -0.654 0.000 1.148 841 P CA 1.666 64.412 63.100 -0.590 0.000 0.828 841 P CB -0.156 31.385 31.700 -0.266 0.000 0.783 842 L N -1.698 119.061 121.223 -0.773 0.000 2.017 842 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 842 L C 2.359 178.829 176.870 -0.667 0.000 1.073 842 L CA 1.047 55.456 54.840 -0.717 0.000 0.745 842 L CB -1.066 40.579 42.059 -0.691 0.000 0.894 842 L HN 0.011 nan 8.230 nan 0.000 0.432 843 L N 0.382 121.312 121.223 -0.488 0.000 1.994 843 L HA -0.253 4.086 4.340 -0.002 0.000 0.208 843 L C 2.052 178.688 176.870 -0.390 0.000 1.071 843 L CA 2.151 56.808 54.840 -0.304 0.000 0.745 843 L CB -0.699 41.282 42.059 -0.130 0.000 0.892 843 L HN 0.243 nan 8.230 nan 0.000 0.431 844 D N -0.995 118.984 120.400 -0.701 0.000 2.116 844 D HA -0.182 4.457 4.640 -0.002 0.000 0.193 844 D C 2.148 178.253 176.300 -0.324 0.000 0.998 844 D CA 1.660 55.308 54.000 -0.585 0.000 0.836 844 D CB -0.512 39.754 40.800 -0.889 0.000 0.951 844 D HN 0.450 nan 8.370 nan 0.000 0.449 845 G N -0.345 108.256 108.800 -0.331 0.000 2.422 845 G HA2 -0.305 3.655 3.960 -0.002 0.000 0.218 845 G HA3 -0.305 3.655 3.960 -0.002 0.000 0.218 845 G C 1.984 176.794 174.900 -0.150 0.000 1.146 845 G CA 0.984 45.960 45.100 -0.207 0.000 0.769 845 G HN 0.501 nan 8.290 nan 0.000 0.547 846 C N 0.409 119.588 119.300 -0.201 0.000 2.446 846 C HA 0.100 4.559 4.460 -0.002 0.000 0.277 846 C C 3.032 178.005 174.990 -0.029 0.000 1.275 846 C CA 1.057 60.017 59.018 -0.098 0.000 1.727 846 C CB -0.859 26.811 27.740 -0.118 0.000 2.010 846 C HN 0.492 nan 8.230 nan 0.000 0.486 847 R N 0.454 120.916 120.500 -0.064 0.000 2.075 847 R HA -0.087 4.252 4.340 -0.002 0.000 0.232 847 R C 2.382 178.657 176.300 -0.041 0.000 1.126 847 R CA 1.532 57.610 56.100 -0.036 0.000 0.963 847 R CB -0.253 30.020 30.300 -0.045 0.000 0.858 847 R HN 0.557 nan 8.270 nan 0.000 0.435 848 K N 0.188 120.547 120.400 -0.069 0.000 2.097 848 K HA -0.086 4.233 4.320 -0.002 0.000 0.206 848 K C 1.726 178.269 176.600 -0.096 0.000 1.049 848 K CA 1.288 57.524 56.287 -0.085 0.000 0.933 848 K CB -0.029 32.418 32.500 -0.087 0.000 0.717 848 K HN 0.129 nan 8.250 nan 0.000 0.442 849 N N 0.519 119.207 118.700 -0.021 0.000 2.331 849 N HA -0.119 4.620 4.740 -0.002 0.000 0.180 849 N C 1.610 177.189 175.510 0.115 0.000 1.019 849 N CA 0.657 53.730 53.050 0.038 0.000 0.881 849 N CB -0.050 38.564 38.487 0.211 0.000 0.972 849 N HN 0.165 nan 8.380 nan 0.000 0.435 850 R N 1.369 121.943 120.500 0.124 0.000 2.073 850 R HA -0.089 4.250 4.340 -0.002 0.000 0.234 850 R C 1.732 178.071 176.300 0.066 0.000 1.134 850 R CA 1.379 57.568 56.100 0.148 0.000 0.952 850 R CB 0.000 30.351 30.300 0.084 0.000 0.850 850 R HN 0.386 nan 8.270 nan 0.000 0.433 851 Q N -0.213 119.564 119.800 -0.038 0.000 2.119 851 Q HA -0.117 4.222 4.340 -0.002 0.000 0.201 851 Q C 2.126 177.999 176.000 -0.211 0.000 0.972 851 Q CA 1.065 56.809 55.803 -0.098 0.000 0.847 851 Q CB 0.043 28.712 28.738 -0.116 0.000 0.903 851 Q HN 0.120 nan 8.270 nan 0.000 0.433 852 K N 0.171 120.328 120.400 -0.405 0.000 2.025 852 K HA -0.148 4.171 4.320 -0.002 0.000 0.207 852 K C 1.689 177.899 176.600 -0.650 0.000 1.049 852 K CA 1.198 56.968 56.287 -0.862 0.000 0.933 852 K CB -0.383 31.099 32.500 -1.698 0.000 0.714 852 K HN 0.372 nan 8.250 nan 0.000 0.438 853 W N 1.535 122.673 121.300 -0.271 0.000 2.381 853 W HA -0.187 4.472 4.660 -0.002 0.000 0.301 853 W C 2.584 179.081 176.519 -0.037 0.000 1.205 853 W CA 0.485 57.808 57.345 -0.036 0.000 1.285 853 W CB -0.172 29.337 29.460 0.082 0.000 1.133 853 W HN 0.194 nan 8.180 nan 0.000 0.521 854 Q N 1.029 120.932 119.800 0.173 0.000 2.124 854 Q HA -0.149 4.190 4.340 -0.002 0.000 0.202 854 Q C 2.120 178.146 176.000 0.044 0.000 0.977 854 Q CA 2.307 58.167 55.803 0.096 0.000 0.850 854 Q CB -0.749 28.019 28.738 0.050 0.000 0.901 854 Q HN 0.179 nan 8.270 nan 0.000 0.429 855 A N -0.214 122.592 122.820 -0.024 0.000 1.972 855 A HA -0.093 4.226 4.320 -0.002 0.000 0.219 855 A C 2.003 179.589 177.584 0.002 0.000 1.169 855 A CA 1.310 53.320 52.037 -0.046 0.000 0.635 855 A CB -0.552 18.372 19.000 -0.127 0.000 0.810 855 A HN 0.444 nan 8.150 nan 0.000 0.446 856 L N -1.249 120.005 121.223 0.051 0.000 2.341 856 L HA 0.008 4.347 4.340 -0.002 0.000 0.214 856 L C 2.815 179.766 176.870 0.136 0.000 1.115 856 L CA 0.604 55.516 54.840 0.120 0.000 0.820 856 L CB -0.244 41.952 42.059 0.229 0.000 0.944 856 L HN 0.402 nan 8.230 nan 0.000 0.452 857 A N -0.357 122.543 122.820 0.133 0.000 2.014 857 A HA -0.036 4.283 4.320 -0.002 0.000 0.218 857 A C 1.082 178.707 177.584 0.068 0.000 1.163 857 A CA 0.701 52.801 52.037 0.105 0.000 0.652 857 A CB -0.118 18.942 19.000 0.100 0.000 0.808 857 A HN 0.368 nan 8.150 nan 0.000 0.449 858 E N 0.000 120.232 120.200 0.053 0.000 2.725 858 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 858 E CA 0.000 56.421 56.400 0.035 0.000 0.976 858 E CB 0.000 29.714 29.700 0.023 0.000 0.812 858 E HN 0.000 nan 8.360 nan 0.000 0.440