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 1xoz_1_A 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 0.000 176.586 176.600 -0.023 0.000 1.382 534 E CA 0.000 56.388 56.400 -0.019 0.000 0.976 534 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 535 E N 1.955 122.139 120.200 -0.026 0.000 2.076 535 E HA -0.026 4.323 4.350 -0.002 0.000 0.190 535 E C 0.918 177.494 176.600 -0.039 0.000 0.979 535 E CA 1.587 57.968 56.400 -0.031 0.000 0.807 535 E CB 0.304 29.985 29.700 -0.031 0.000 0.761 535 E HN 0.508 nan 8.360 nan 0.000 0.454 536 E N -0.782 119.392 120.200 -0.043 0.000 2.347 536 E HA -0.074 4.275 4.350 -0.002 0.000 0.196 536 E C 1.629 178.200 176.600 -0.050 0.000 1.008 536 E CA 1.080 57.448 56.400 -0.054 0.000 0.852 536 E CB 0.078 29.743 29.700 -0.058 0.000 0.783 536 E HN 0.172 nan 8.360 nan 0.000 0.505 537 T N 0.662 115.194 114.554 -0.038 0.000 2.857 537 T HA -0.110 4.239 4.350 -0.002 0.000 0.266 537 T C 1.802 176.484 174.700 -0.030 0.000 1.048 537 T CA 0.735 62.816 62.100 -0.031 0.000 1.139 537 T CB -0.007 68.847 68.868 -0.024 0.000 0.874 537 T HN 0.114 nan 8.240 nan 0.000 0.455 538 R N 1.245 121.727 120.500 -0.030 0.000 2.081 538 R HA -0.090 4.249 4.340 -0.002 0.000 0.235 538 R C 2.058 178.338 176.300 -0.033 0.000 1.131 538 R CA 1.590 57.674 56.100 -0.027 0.000 0.960 538 R CB -0.254 30.031 30.300 -0.026 0.000 0.856 538 R HN 0.475 nan 8.270 nan 0.000 0.436 539 E N 0.797 120.970 120.200 -0.044 0.000 2.049 539 E HA -0.242 4.107 4.350 -0.002 0.000 0.198 539 E C 2.119 178.686 176.600 -0.054 0.000 1.007 539 E CA 1.685 58.051 56.400 -0.057 0.000 0.809 539 E CB -0.229 29.423 29.700 -0.080 0.000 0.749 539 E HN 0.351 nan 8.360 nan 0.000 0.450 540 L N 0.864 122.055 121.223 -0.053 0.000 2.017 540 L HA -0.248 4.091 4.340 -0.002 0.000 0.208 540 L C 2.363 179.218 176.870 -0.025 0.000 1.073 540 L CA 1.298 56.110 54.840 -0.047 0.000 0.745 540 L CB -0.120 41.911 42.059 -0.046 0.000 0.894 540 L HN 0.167 nan 8.230 nan 0.000 0.432 541 Q N -0.442 119.347 119.800 -0.018 0.000 2.167 541 Q HA -0.149 4.190 4.340 -0.002 0.000 0.202 541 Q C 2.331 178.332 176.000 0.002 0.000 0.970 541 Q CA 1.683 57.484 55.803 -0.004 0.000 0.855 541 Q CB -0.262 28.474 28.738 -0.005 0.000 0.911 541 Q HN 0.532 nan 8.270 nan 0.000 0.438 542 S N 1.227 116.922 115.700 -0.008 0.000 2.355 542 S HA -0.111 4.358 4.470 -0.002 0.000 0.222 542 S C 1.912 176.517 174.600 0.007 0.000 1.031 542 S CA 0.759 58.956 58.200 -0.004 0.000 0.993 542 S CB -0.246 62.945 63.200 -0.015 0.000 0.859 542 S HN 0.210 nan 8.310 nan 0.000 0.453 543 L N 1.921 123.142 121.223 -0.003 0.000 2.017 543 L HA 0.015 4.354 4.340 -0.002 0.000 0.208 543 L C 2.311 179.215 176.870 0.057 0.000 1.073 543 L CA 1.992 56.836 54.840 0.007 0.000 0.745 543 L CB -1.029 41.010 42.059 -0.033 0.000 0.894 543 L HN 0.259 nan 8.230 nan 0.000 0.432 544 A N -1.023 121.832 122.820 0.058 0.000 2.014 544 A HA 0.082 4.401 4.320 -0.002 0.000 0.218 544 A C 2.281 179.969 177.584 0.173 0.000 1.163 544 A CA 1.281 53.410 52.037 0.154 0.000 0.652 544 A CB -0.841 18.219 19.000 0.100 0.000 0.808 544 A HN 0.521 nan 8.150 nan 0.000 0.449 545 A N -0.621 122.250 122.820 0.084 0.000 2.169 545 A HA 0.583 4.902 4.320 -0.002 0.000 0.212 545 A C 1.345 178.952 177.584 0.039 0.000 1.153 545 A CA 0.687 52.752 52.037 0.047 0.000 0.756 545 A CB -0.614 18.401 19.000 0.025 0.000 0.813 545 A HN 0.866 nan 8.150 nan 0.000 0.471 546 A N 0.463 123.318 122.820 0.060 0.000 2.388 546 A HA 0.491 4.810 4.320 -0.002 0.000 0.257 546 A C 0.516 178.127 177.584 0.045 0.000 1.095 546 A CA 0.069 52.134 52.037 0.047 0.000 0.791 546 A CB -0.093 18.937 19.000 0.050 0.000 1.029 546 A HN 1.146 nan 8.150 nan 0.000 0.489 547 V N 1.649 121.578 119.914 0.024 0.000 2.614 547 V HA 0.448 4.567 4.120 -0.002 0.000 0.291 547 V C 0.255 176.373 176.094 0.040 0.000 1.049 547 V CA -0.686 61.624 62.300 0.017 0.000 1.038 547 V CB 0.667 32.495 31.823 0.008 0.000 0.980 547 V HN 0.531 nan 8.190 nan 0.000 0.481 548 V N 6.819 126.764 119.914 0.052 0.000 2.408 548 V HA 0.288 4.407 4.120 -0.002 0.000 0.267 548 V C -1.575 174.551 176.094 0.053 0.000 1.047 548 V CA -0.982 61.360 62.300 0.069 0.000 0.937 548 V CB 0.428 32.312 31.823 0.100 0.000 0.999 548 V HN 0.921 nan 8.190 nan 0.000 0.472 549 P HA 0.166 nan 4.420 nan 0.000 0.271 549 P C 0.017 177.345 177.300 0.046 0.000 1.233 549 P CA -0.205 62.922 63.100 0.045 0.000 0.789 549 P CB 0.361 32.089 31.700 0.048 0.000 0.951 550 S N 0.329 116.055 115.700 0.044 0.000 2.584 550 S HA 0.263 4.732 4.470 -0.002 0.000 0.270 550 S C 1.371 175.999 174.600 0.047 0.000 1.346 550 S CA 0.004 58.232 58.200 0.047 0.000 1.018 550 S CB 0.484 63.712 63.200 0.046 0.000 0.899 550 S HN 0.500 nan 8.310 nan 0.000 0.542 551 A N 1.058 123.910 122.820 0.053 0.000 1.940 551 A HA -0.160 4.158 4.320 -0.002 0.000 0.219 551 A C 2.311 179.937 177.584 0.070 0.000 1.176 551 A CA 1.796 53.864 52.037 0.052 0.000 0.631 551 A CB -1.150 17.928 19.000 0.129 0.000 0.814 551 A HN 0.975 nan 8.150 nan 0.000 0.446 552 Q N -0.840 119.002 119.800 0.070 0.000 2.050 552 Q HA -0.176 4.163 4.340 -0.002 0.000 0.202 552 Q C 2.063 178.103 176.000 0.066 0.000 0.980 552 Q CA 2.191 58.033 55.803 0.065 0.000 0.840 552 Q CB -0.327 28.443 28.738 0.053 0.000 0.898 552 Q HN 0.593 nan 8.270 nan 0.000 0.424 553 T N 1.397 115.987 114.554 0.059 0.000 2.720 553 T HA -0.120 4.229 4.350 -0.002 0.000 0.268 553 T C 1.651 176.399 174.700 0.079 0.000 1.037 553 T CA 1.186 63.322 62.100 0.060 0.000 1.144 553 T CB -0.107 68.792 68.868 0.050 0.000 0.864 553 T HN 0.269 nan 8.240 nan 0.000 0.444 554 L N 0.145 121.421 121.223 0.088 0.000 2.554 554 L HA 0.156 4.495 4.340 -0.002 0.000 0.226 554 L C 0.954 177.947 176.870 0.206 0.000 1.137 554 L CA 0.446 55.365 54.840 0.132 0.000 0.863 554 L CB -0.291 41.828 42.059 0.099 0.000 0.985 554 L HN 0.268 nan 8.230 nan 0.000 0.451 555 K N -0.480 120.015 120.400 0.159 0.000 3.274 555 K HA -0.223 4.096 4.320 -0.002 0.000 0.300 555 K C 1.042 177.768 176.600 0.210 0.000 1.230 555 K CA 1.040 57.444 56.287 0.195 0.000 0.884 555 K CB -2.078 30.560 32.500 0.230 0.000 1.242 555 K HN 0.535 nan 8.250 nan 0.000 0.467 556 I N -3.398 117.202 120.570 0.050 0.000 3.291 556 I HA -0.073 4.096 4.170 -0.002 0.000 0.279 556 I C 1.359 177.473 176.117 -0.005 0.000 1.294 556 I CA 1.000 62.172 61.300 -0.213 0.000 1.428 556 I CB -0.125 37.606 38.000 -0.448 0.000 1.070 556 I HN -0.020 nan 8.210 nan 0.000 0.478 557 T N 0.419 115.033 114.554 0.101 0.000 3.088 557 T HA 0.052 4.401 4.350 -0.002 0.000 0.259 557 T C 0.239 174.848 174.700 -0.151 0.000 1.122 557 T CA 0.297 62.409 62.100 0.021 0.000 1.095 557 T CB -0.431 68.451 68.868 0.023 0.000 0.930 557 T HN 0.351 nan 8.240 nan 0.000 0.508 558 D N 1.001 121.374 120.400 -0.046 0.000 2.317 558 D HA 0.237 4.876 4.640 -0.002 0.000 0.252 558 D C 0.579 176.874 176.300 -0.008 0.000 1.174 558 D CA -0.443 53.547 54.000 -0.017 0.000 0.866 558 D CB 0.704 41.572 40.800 0.113 0.000 1.127 558 D HN 0.187 nan 8.370 nan 0.000 0.467 559 F N 0.846 120.825 119.950 0.047 0.000 2.250 559 F HA -0.198 4.328 4.527 -0.002 0.000 0.301 559 F C 2.431 178.257 175.800 0.044 0.000 1.077 559 F CA 0.772 58.785 58.000 0.022 0.000 1.348 559 F CB -0.038 38.949 39.000 -0.021 0.000 1.040 559 F HN 0.285 nan 8.300 nan 0.000 0.509 560 S N -0.337 115.495 115.700 0.220 0.000 2.650 560 S HA -0.059 4.410 4.470 -0.002 0.000 0.219 560 S C 0.463 175.152 174.600 0.149 0.000 0.960 560 S CA -0.531 57.754 58.200 0.142 0.000 0.925 560 S CB -1.416 61.839 63.200 0.092 0.000 0.775 560 S HN 0.240 nan 8.310 nan 0.000 0.525 561 F N 3.334 123.302 119.950 0.031 0.000 2.629 561 F HA 0.302 4.828 4.527 -0.002 0.000 0.377 561 F C 0.444 176.257 175.800 0.021 0.000 1.101 561 F CA 0.329 58.340 58.000 0.019 0.000 1.301 561 F CB 0.444 39.438 39.000 -0.009 0.000 1.062 561 F HN 0.155 nan 8.300 nan 0.000 0.583 562 S N 4.291 119.605 115.700 -0.644 0.000 2.502 562 S HA 0.218 4.687 4.470 -0.002 0.000 0.304 562 S C 0.383 174.503 174.600 -0.801 0.000 1.097 562 S CA -0.435 57.465 58.200 -0.500 0.000 1.045 562 S CB 0.908 63.973 63.200 -0.224 0.000 1.019 562 S HN 0.803 nan 8.310 nan 0.000 0.481 563 D N 3.867 124.081 120.400 -0.311 0.000 2.349 563 D HA -0.085 4.554 4.640 -0.002 0.000 0.215 563 D C 1.318 177.640 176.300 0.037 0.000 1.016 563 D CA 0.074 54.054 54.000 -0.033 0.000 0.870 563 D CB -0.156 40.827 40.800 0.305 0.000 0.917 563 D HN 0.532 nan 8.370 nan 0.000 0.524 564 F N 2.147 122.024 119.950 -0.121 0.000 2.202 564 F HA -0.128 4.398 4.527 -0.002 0.000 0.301 564 F C 1.866 177.624 175.800 -0.069 0.000 1.082 564 F CA 1.212 59.164 58.000 -0.081 0.000 1.313 564 F CB 0.107 39.056 39.000 -0.086 0.000 1.024 564 F HN -0.167 nan 8.300 nan 0.000 0.495 565 E N 0.342 120.474 120.200 -0.113 0.000 2.489 565 E HA 0.151 4.500 4.350 -0.002 0.000 0.193 565 E C 0.305 176.823 176.600 -0.136 0.000 1.057 565 E CA 0.152 56.448 56.400 -0.174 0.000 0.866 565 E CB -0.164 29.486 29.700 -0.083 0.000 0.916 565 E HN 0.311 nan 8.360 nan 0.000 0.500 566 L N 1.567 122.729 121.223 -0.102 0.000 2.312 566 L HA 0.199 4.538 4.340 -0.002 0.000 0.281 566 L C 0.898 177.721 176.870 -0.080 0.000 1.070 566 L CA -0.571 54.233 54.840 -0.061 0.000 0.805 566 L CB 1.290 43.345 42.059 -0.006 0.000 1.174 566 L HN -0.051 nan 8.230 nan 0.000 0.434 567 S N 0.279 115.939 115.700 -0.066 0.000 2.608 567 S HA 0.078 4.547 4.470 -0.002 0.000 0.261 567 S C 0.566 175.133 174.600 -0.055 0.000 1.314 567 S CA -0.654 57.507 58.200 -0.064 0.000 0.992 567 S CB 1.143 64.310 63.200 -0.054 0.000 0.935 567 S HN 0.593 nan 8.310 nan 0.000 0.564 568 D N 0.139 120.511 120.400 -0.046 0.000 2.123 568 D HA -0.084 4.555 4.640 -0.002 0.000 0.196 568 D C 1.744 178.004 176.300 -0.067 0.000 0.992 568 D CA 1.010 54.985 54.000 -0.042 0.000 0.833 568 D CB -0.476 40.278 40.800 -0.075 0.000 0.954 568 D HN 0.461 nan 8.370 nan 0.000 0.455 569 L N 1.255 122.440 121.223 -0.063 0.000 2.046 569 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 569 L C 1.746 178.596 176.870 -0.033 0.000 1.077 569 L CA 1.782 56.590 54.840 -0.053 0.000 0.747 569 L CB -0.513 41.522 42.059 -0.039 0.000 0.896 569 L HN -0.024 nan 8.230 nan 0.000 0.432 570 E N -0.881 119.301 120.200 -0.031 0.000 2.150 570 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 570 E C 2.029 178.612 176.600 -0.028 0.000 0.985 570 E CA 1.579 57.975 56.400 -0.007 0.000 0.814 570 E CB -0.230 29.471 29.700 0.003 0.000 0.752 570 E HN 0.768 nan 8.360 nan 0.000 0.466 571 T N -0.834 113.634 114.554 -0.143 0.000 2.833 571 T HA -0.067 4.282 4.350 -0.002 0.000 0.269 571 T C 2.059 176.693 174.700 -0.110 0.000 1.054 571 T CA 1.016 62.836 62.100 -0.467 0.000 1.135 571 T CB -0.157 68.206 68.868 -0.843 0.000 0.869 571 T HN 0.136 nan 8.240 nan 0.000 0.466 572 A N 1.583 124.406 122.820 0.006 0.000 1.898 572 A HA 0.223 4.542 4.320 -0.002 0.000 0.216 572 A C 2.457 180.099 177.584 0.097 0.000 1.181 572 A CA 1.179 53.255 52.037 0.065 0.000 0.620 572 A CB -0.848 18.128 19.000 -0.041 0.000 0.819 572 A HN 0.538 nan 8.150 nan 0.000 0.442 573 L N -0.844 120.420 121.223 0.068 0.000 2.046 573 L HA -0.246 4.093 4.340 -0.002 0.000 0.208 573 L C 2.720 179.658 176.870 0.113 0.000 1.077 573 L CA 1.218 56.109 54.840 0.085 0.000 0.747 573 L CB -0.706 41.393 42.059 0.066 0.000 0.896 573 L HN 0.480 nan 8.230 nan 0.000 0.432 574 C N -0.564 118.822 119.300 0.143 0.000 2.413 574 C HA -0.178 4.281 4.460 -0.002 0.000 0.276 574 C C 2.952 178.038 174.990 0.159 0.000 1.248 574 C CA 1.521 60.638 59.018 0.165 0.000 1.742 574 C CB -0.902 27.057 27.740 0.365 0.000 2.017 574 C HN 0.541 nan 8.230 nan 0.000 0.481 575 T N 1.238 115.975 114.554 0.306 0.000 2.746 575 T HA -0.086 4.263 4.350 -0.002 0.000 0.267 575 T C 1.612 176.528 174.700 0.361 0.000 1.039 575 T CA 1.363 63.682 62.100 0.366 0.000 1.142 575 T CB -0.275 68.905 68.868 0.521 0.000 0.866 575 T HN 0.486 nan 8.240 nan 0.000 0.444 576 I N 0.947 121.670 120.570 0.256 0.000 2.208 576 I HA -0.194 3.975 4.170 -0.002 0.000 0.245 576 I C 2.759 178.999 176.117 0.204 0.000 1.097 576 I CA 1.151 62.582 61.300 0.219 0.000 1.363 576 I CB -0.283 37.798 38.000 0.135 0.000 1.051 576 I HN 0.066 nan 8.210 nan 0.000 0.413 577 R N 1.277 121.842 120.500 0.108 0.000 2.096 577 R HA -0.126 4.213 4.340 -0.002 0.000 0.235 577 R C 2.084 178.352 176.300 -0.054 0.000 1.127 577 R CA 1.730 57.846 56.100 0.027 0.000 0.968 577 R CB -0.439 29.840 30.300 -0.034 0.000 0.861 577 R HN 0.290 nan 8.270 nan 0.000 0.440 578 M N -1.014 118.493 119.600 -0.155 0.000 2.086 578 M HA -0.085 4.394 4.480 -0.002 0.000 0.261 578 M C 1.787 178.117 176.300 0.050 0.000 1.067 578 M CA 1.705 56.827 55.300 -0.297 0.000 1.116 578 M CB -0.376 32.026 32.600 -0.331 0.000 1.348 578 M HN 0.059 nan 8.290 nan 0.000 0.407 579 F N 0.405 120.398 119.950 0.072 0.000 2.171 579 F HA -0.175 4.351 4.527 -0.001 0.000 0.300 579 F C 2.643 178.513 175.800 0.118 0.000 1.090 579 F CA 1.553 59.619 58.000 0.110 0.000 1.293 579 F CB -0.956 38.102 39.000 0.097 0.000 1.013 579 F HN 0.127 nan 8.300 nan 0.000 0.486 580 T N -0.952 113.772 114.554 0.284 0.000 2.737 580 T HA -0.175 4.174 4.350 -0.002 0.000 0.265 580 T C 1.303 176.106 174.700 0.173 0.000 1.038 580 T CA 1.717 63.936 62.100 0.199 0.000 1.144 580 T CB -0.357 68.606 68.868 0.159 0.000 0.866 580 T HN 0.085 nan 8.240 nan 0.000 0.434 581 D N 0.698 121.215 120.400 0.194 0.000 2.347 581 D HA 0.100 4.739 4.640 -0.002 0.000 0.215 581 D C 1.458 177.884 176.300 0.209 0.000 0.976 581 D CA 0.314 54.445 54.000 0.218 0.000 0.884 581 D CB -0.169 40.818 40.800 0.312 0.000 0.915 581 D HN 0.315 nan 8.370 nan 0.000 0.526 582 L N 0.042 121.395 121.223 0.215 0.000 2.611 582 L HA 0.111 4.450 4.340 -0.002 0.000 0.229 582 L C 0.250 177.189 176.870 0.114 0.000 1.137 582 L CA -0.053 54.868 54.840 0.134 0.000 0.901 582 L CB -0.082 42.046 42.059 0.115 0.000 1.098 582 L HN -0.072 nan 8.230 nan 0.000 0.456 583 N N -0.645 118.127 118.700 0.120 0.000 2.829 583 N HA -0.201 4.538 4.740 -0.002 0.000 0.250 583 N C 0.744 176.315 175.510 0.101 0.000 1.090 583 N CA 0.757 53.857 53.050 0.083 0.000 0.781 583 N CB -1.398 37.111 38.487 0.037 0.000 1.124 583 N HN 0.301 nan 8.380 nan 0.000 0.559 584 L N -1.092 120.253 121.223 0.203 0.000 2.209 584 L HA 0.047 4.386 4.340 -0.002 0.000 0.207 584 L C 2.096 179.160 176.870 0.324 0.000 1.094 584 L CA 0.637 55.689 54.840 0.354 0.000 0.790 584 L CB -0.097 42.219 42.059 0.428 0.000 0.932 584 L HN 0.011 nan 8.230 nan 0.000 0.447 585 V N -0.028 120.029 119.914 0.239 0.000 2.270 585 V HA -0.311 3.808 4.120 -0.002 0.000 0.245 585 V C 2.457 178.614 176.094 0.105 0.000 1.043 585 V CA 1.989 64.391 62.300 0.170 0.000 1.014 585 V CB -0.518 31.396 31.823 0.153 0.000 0.645 585 V HN 0.487 nan 8.190 nan 0.000 0.447 586 Q N 0.385 120.224 119.800 0.065 0.000 1.993 586 Q HA -0.265 4.074 4.340 -0.002 0.000 0.202 586 Q C 2.178 178.144 176.000 -0.056 0.000 0.984 586 Q CA 2.413 58.222 55.803 0.010 0.000 0.837 586 Q CB -0.214 28.524 28.738 0.001 0.000 0.902 586 Q HN 0.634 nan 8.270 nan 0.000 0.423 587 N N -0.530 118.080 118.700 -0.151 0.000 2.061 587 N HA -0.161 4.578 4.740 -0.002 0.000 0.193 587 N C 0.772 175.973 175.510 -0.514 0.000 1.030 587 N CA 1.619 54.401 53.050 -0.446 0.000 0.856 587 N CB -0.116 37.861 38.487 -0.851 0.000 1.023 587 N HN 0.294 nan 8.380 nan 0.000 0.424 588 F N 0.371 120.347 119.950 0.042 0.000 2.653 588 F HA 0.277 4.803 4.527 -0.002 0.000 0.304 588 F C 0.192 176.005 175.800 0.022 0.000 1.092 588 F CA -0.419 57.602 58.000 0.034 0.000 1.279 588 F CB 0.191 39.216 39.000 0.042 0.000 1.044 588 F HN -0.184 nan 8.300 nan 0.000 0.564 589 Q N 0.890 120.759 119.800 0.115 0.000 2.439 589 Q HA -0.223 4.116 4.340 -0.002 0.000 0.325 589 Q C -0.254 175.790 176.000 0.072 0.000 1.372 589 Q CA 0.734 56.581 55.803 0.073 0.000 0.909 589 Q CB -1.717 27.052 28.738 0.051 0.000 1.167 589 Q HN 0.554 nan 8.270 nan 0.000 0.418 590 M N 0.950 120.597 119.600 0.079 0.000 2.188 590 M HA 0.136 4.615 4.480 -0.002 0.000 0.354 590 M C 0.793 177.112 176.300 0.032 0.000 1.342 590 M CA 0.543 55.862 55.300 0.032 0.000 1.117 590 M CB 0.612 33.210 32.600 -0.004 0.000 1.670 590 M HN -0.086 nan 8.290 nan 0.000 0.466 591 K N 1.614 122.026 120.400 0.020 0.000 2.350 591 K HA -0.005 4.314 4.320 -0.002 0.000 0.279 591 K C 0.745 177.374 176.600 0.049 0.000 1.027 591 K CA -0.100 56.211 56.287 0.041 0.000 0.969 591 K CB 0.761 33.276 32.500 0.026 0.000 0.954 591 K HN 0.574 nan 8.250 nan 0.000 0.474 592 H N 2.477 121.542 119.070 -0.008 0.000 2.319 592 H HA -0.186 4.369 4.556 -0.002 0.000 0.299 592 H C 1.825 177.147 175.328 -0.009 0.000 1.092 592 H CA 2.346 58.389 56.048 -0.008 0.000 1.302 592 H CB 0.348 30.110 29.762 0.001 0.000 1.373 592 H HN 0.789 nan 8.280 nan 0.000 0.497 593 E N -0.542 119.680 120.200 0.037 0.000 2.153 593 E HA -0.129 4.220 4.350 -0.002 0.000 0.194 593 E C 2.129 178.698 176.600 -0.052 0.000 0.988 593 E CA 1.207 57.596 56.400 -0.017 0.000 0.811 593 E CB 0.078 29.796 29.700 0.031 0.000 0.746 593 E HN 0.369 nan 8.360 nan 0.000 0.466 594 V N 1.039 120.931 119.914 -0.037 0.000 2.379 594 V HA -0.215 3.904 4.120 -0.002 0.000 0.245 594 V C 2.352 178.425 176.094 -0.035 0.000 1.044 594 V CA 1.362 63.648 62.300 -0.025 0.000 1.036 594 V CB -0.456 31.354 31.823 -0.021 0.000 0.664 594 V HN 0.339 nan 8.190 nan 0.000 0.453 595 L N 0.010 121.166 121.223 -0.112 0.000 2.046 595 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 595 L C 2.415 179.230 176.870 -0.093 0.000 1.077 595 L CA 2.072 56.816 54.840 -0.161 0.000 0.747 595 L CB -0.930 40.958 42.059 -0.285 0.000 0.896 595 L HN 0.357 nan 8.230 nan 0.000 0.432 596 C N -0.531 118.655 119.300 -0.189 0.000 2.413 596 C HA -0.171 4.288 4.460 -0.002 0.000 0.276 596 C C 2.902 177.845 174.990 -0.078 0.000 1.236 596 C CA 1.212 60.133 59.018 -0.160 0.000 1.735 596 C CB -1.068 26.544 27.740 -0.213 0.000 2.031 596 C HN 0.574 nan 8.230 nan 0.000 0.474 597 R N -0.895 119.579 120.500 -0.044 0.000 2.081 597 R HA -0.197 4.142 4.340 -0.002 0.000 0.235 597 R C 2.156 178.453 176.300 -0.004 0.000 1.131 597 R CA 2.030 58.113 56.100 -0.028 0.000 0.960 597 R CB -0.429 29.868 30.300 -0.004 0.000 0.856 597 R HN 0.733 nan 8.270 nan 0.000 0.436 598 W N 1.046 122.274 121.300 -0.118 0.000 2.355 598 W HA -0.165 4.494 4.660 -0.002 0.000 0.309 598 W C 1.585 178.051 176.519 -0.088 0.000 1.206 598 W CA 1.575 58.864 57.345 -0.094 0.000 1.284 598 W CB -0.258 29.141 29.460 -0.102 0.000 1.145 598 W HN 0.039 nan 8.180 nan 0.000 0.502 599 I N 0.373 120.913 120.570 -0.050 0.000 2.179 599 I HA -0.364 3.805 4.170 -0.002 0.000 0.242 599 I C 2.434 178.297 176.117 -0.422 0.000 1.088 599 I CA 1.512 62.669 61.300 -0.237 0.000 1.357 599 I CB -0.793 37.211 38.000 0.006 0.000 1.051 599 I HN 0.010 nan 8.210 nan 0.000 0.409 600 L N -0.328 120.708 121.223 -0.311 0.000 2.083 600 L HA -0.179 4.160 4.340 -0.002 0.000 0.209 600 L C 2.636 179.302 176.870 -0.340 0.000 1.083 600 L CA 1.064 55.705 54.840 -0.333 0.000 0.752 600 L CB -0.532 41.395 42.059 -0.220 0.000 0.899 600 L HN 0.186 nan 8.230 nan 0.000 0.433 601 S N -0.541 114.969 115.700 -0.317 0.000 2.368 601 S HA -0.127 4.342 4.470 -0.002 0.000 0.224 601 S C 2.058 176.443 174.600 -0.357 0.000 1.029 601 S CA 0.999 59.026 58.200 -0.289 0.000 0.988 601 S CB -0.126 62.931 63.200 -0.238 0.000 0.838 601 S HN 0.141 nan 8.310 nan 0.000 0.462 602 V N 2.191 121.783 119.914 -0.537 0.000 2.261 602 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 602 V C 2.417 178.396 176.094 -0.191 0.000 1.047 602 V CA 2.050 64.098 62.300 -0.420 0.000 1.015 602 V CB -0.568 30.898 31.823 -0.595 0.000 0.642 602 V HN 0.461 nan 8.190 nan 0.000 0.446 603 K N 0.530 120.630 120.400 -0.500 0.000 2.063 603 K HA -0.277 4.042 4.320 -0.002 0.000 0.208 603 K C 2.259 178.725 176.600 -0.224 0.000 1.048 603 K CA 2.140 58.040 56.287 -0.645 0.000 0.928 603 K CB -0.252 31.460 32.500 -1.313 0.000 0.713 603 K HN 0.403 nan 8.250 nan 0.000 0.442 604 K N 0.226 120.488 120.400 -0.231 0.000 2.211 604 K HA -0.087 4.232 4.320 -0.002 0.000 0.203 604 K C 1.027 177.581 176.600 -0.077 0.000 1.050 604 K CA 1.252 57.458 56.287 -0.136 0.000 0.945 604 K CB 0.045 32.459 32.500 -0.144 0.000 0.732 604 K HN 0.227 nan 8.250 nan 0.000 0.451 605 N N 0.126 118.762 118.700 -0.108 0.000 2.370 605 N HA -0.019 4.720 4.740 -0.002 0.000 0.198 605 N C -0.764 174.608 175.510 -0.230 0.000 1.156 605 N CA 0.219 53.178 53.050 -0.152 0.000 0.839 605 N CB 0.277 38.642 38.487 -0.204 0.000 0.989 605 N HN 0.131 nan 8.380 nan 0.000 0.468 606 Y N 0.895 121.203 120.300 0.013 0.000 2.320 606 Y HA 0.274 4.823 4.550 -0.002 0.000 0.324 606 Y C 0.838 176.776 175.900 0.063 0.000 1.190 606 Y CA -0.611 57.533 58.100 0.074 0.000 1.215 606 Y CB 0.995 39.542 38.460 0.144 0.000 1.221 606 Y HN -0.331 nan 8.280 nan 0.000 0.486 607 R N 2.935 123.574 120.500 0.231 0.000 2.196 607 R HA 0.154 4.493 4.340 -0.002 0.000 0.340 607 R C 0.626 177.016 176.300 0.151 0.000 1.043 607 R CA -0.385 55.807 56.100 0.153 0.000 0.883 607 R CB 0.759 31.146 30.300 0.145 0.000 1.078 607 R HN 0.765 nan 8.270 nan 0.000 0.462 608 K N 1.274 121.743 120.400 0.114 0.000 2.152 608 K HA -0.195 4.124 4.320 -0.002 0.000 0.206 608 K C 1.400 178.047 176.600 0.078 0.000 1.048 608 K CA 1.172 57.517 56.287 0.097 0.000 0.933 608 K CB 0.041 32.579 32.500 0.064 0.000 0.721 608 K HN 0.521 nan 8.250 nan 0.000 0.447 609 N N 1.011 119.753 118.700 0.070 0.000 2.336 609 N HA -0.017 4.722 4.740 -0.002 0.000 0.189 609 N C -0.534 175.012 175.510 0.061 0.000 1.113 609 N CA -0.094 52.990 53.050 0.057 0.000 0.858 609 N CB 0.568 39.083 38.487 0.047 0.000 0.970 609 N HN -0.126 nan 8.380 nan 0.000 0.471 610 V N 1.999 121.962 119.914 0.081 0.000 2.529 610 V HA 0.044 4.163 4.120 -0.002 0.000 0.292 610 V C 1.530 177.652 176.094 0.047 0.000 1.028 610 V CA 0.003 62.353 62.300 0.082 0.000 1.074 610 V CB 0.939 32.840 31.823 0.131 0.000 0.958 610 V HN 0.254 nan 8.190 nan 0.000 0.481 611 A N 4.328 127.163 122.820 0.024 0.000 1.930 611 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 611 A C 1.825 179.404 177.584 -0.009 0.000 1.175 611 A CA 1.914 53.950 52.037 -0.002 0.000 0.627 611 A CB -0.320 18.663 19.000 -0.028 0.000 0.815 611 A HN 0.968 nan 8.150 nan 0.000 0.443 612 Y N -1.463 118.701 120.300 -0.227 0.000 2.576 612 Y HA 0.226 4.775 4.550 -0.002 0.000 0.282 612 Y C 0.726 176.396 175.900 -0.384 0.000 1.139 612 Y CA 0.159 58.031 58.100 -0.380 0.000 1.265 612 Y CB 0.407 38.492 38.460 -0.623 0.000 1.376 612 Y HN 0.334 nan 8.280 nan 0.000 0.511 613 H N 2.423 121.279 119.070 -0.357 0.000 2.998 613 H HA 0.190 4.745 4.556 -0.002 0.000 0.241 613 H C -0.881 174.397 175.328 -0.084 0.000 1.852 613 H CA -0.231 55.568 56.048 -0.414 0.000 1.419 613 H CB -0.691 28.700 29.762 -0.618 0.000 1.793 613 H HN 0.424 nan 8.280 nan 0.000 0.553 614 N N -1.117 117.561 118.700 -0.036 0.000 3.038 614 N HA -0.012 4.727 4.740 -0.002 0.000 0.307 614 N C 0.770 176.128 175.510 -0.254 0.000 1.441 614 N CA -1.176 51.905 53.050 0.052 0.000 0.772 614 N CB 0.249 38.774 38.487 0.064 0.000 1.651 614 N HN 0.366 nan 8.380 nan 0.000 0.593 615 W N 0.288 121.369 121.300 -0.365 0.000 2.342 615 W HA -0.159 4.501 4.660 -0.001 0.000 0.297 615 W C 0.660 176.990 176.519 -0.316 0.000 1.213 615 W CA 1.184 58.199 57.345 -0.550 0.000 1.251 615 W CB 0.049 29.379 29.460 -0.216 0.000 1.136 615 W HN 0.356 nan 8.180 nan 0.000 0.526 616 R N -0.123 120.176 120.500 -0.334 0.000 2.120 616 R HA -0.193 4.146 4.340 -0.002 0.000 0.234 616 R C 1.969 178.090 176.300 -0.299 0.000 1.123 616 R CA 2.017 57.918 56.100 -0.332 0.000 0.975 616 R CB -1.606 28.645 30.300 -0.080 0.000 0.866 616 R HN 0.466 nan 8.270 nan 0.000 0.446 617 H N 0.889 119.704 119.070 -0.426 0.000 2.357 617 H HA 0.051 4.606 4.556 -0.002 0.000 0.301 617 H C 1.751 176.870 175.328 -0.348 0.000 1.082 617 H CA 1.854 57.642 56.048 -0.435 0.000 1.342 617 H CB -0.075 29.267 29.762 -0.700 0.000 1.389 617 H HN 0.160 nan 8.280 nan 0.000 0.511 618 A N 0.295 122.703 122.820 -0.687 0.000 1.877 618 A HA -0.135 4.184 4.320 -0.002 0.000 0.216 618 A C 2.374 179.632 177.584 -0.544 0.000 1.186 618 A CA 1.427 53.105 52.037 -0.597 0.000 0.620 618 A CB -1.324 17.283 19.000 -0.656 0.000 0.822 618 A HN 0.563 nan 8.150 nan 0.000 0.443 619 F N 1.639 120.983 119.950 -1.010 0.000 2.095 619 F HA -0.222 4.304 4.527 -0.001 0.000 0.298 619 F C 2.053 177.584 175.800 -0.447 0.000 1.104 619 F CA 2.112 59.569 58.000 -0.904 0.000 1.232 619 F CB -0.368 37.875 39.000 -1.261 0.000 0.987 619 F HN 0.211 nan 8.300 nan 0.000 0.475 620 N N -0.151 118.256 118.700 -0.487 0.000 2.166 620 N HA -0.144 4.595 4.740 -0.002 0.000 0.186 620 N C 1.813 177.119 175.510 -0.340 0.000 1.019 620 N CA 1.929 54.757 53.050 -0.370 0.000 0.856 620 N CB -0.723 37.699 38.487 -0.109 0.000 0.993 620 N HN 0.343 nan 8.380 nan 0.000 0.426 621 T N 1.036 115.375 114.554 -0.358 0.000 2.746 621 T HA -0.054 4.295 4.350 -0.002 0.000 0.267 621 T C 1.988 176.544 174.700 -0.239 0.000 1.039 621 T CA 1.355 63.289 62.100 -0.278 0.000 1.142 621 T CB -0.277 68.396 68.868 -0.325 0.000 0.866 621 T HN 0.326 nan 8.240 nan 0.000 0.444 622 A N 1.342 123.998 122.820 -0.273 0.000 1.902 622 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 622 A C 2.339 179.758 177.584 -0.276 0.000 1.181 622 A CA 1.447 53.355 52.037 -0.214 0.000 0.623 622 A CB -0.629 18.275 19.000 -0.161 0.000 0.818 622 A HN 0.384 nan 8.150 nan 0.000 0.443 623 Q N -0.247 119.255 119.800 -0.496 0.000 2.084 623 Q HA -0.194 4.145 4.340 -0.002 0.000 0.202 623 Q C 2.242 178.090 176.000 -0.254 0.000 0.978 623 Q CA 1.944 57.420 55.803 -0.544 0.000 0.844 623 Q CB -0.789 27.343 28.738 -1.010 0.000 0.898 623 Q HN 0.647 nan 8.270 nan 0.000 0.426 624 C N 0.411 119.608 119.300 -0.173 0.000 2.429 624 C HA -0.154 4.305 4.460 -0.002 0.000 0.277 624 C C 2.859 177.858 174.990 0.014 0.000 1.262 624 C CA 1.318 60.328 59.018 -0.014 0.000 1.733 624 C CB -0.981 26.773 27.740 0.023 0.000 2.010 624 C HN 0.678 nan 8.230 nan 0.000 0.483 625 M N -0.055 119.522 119.600 -0.039 0.000 2.080 625 M HA -0.079 4.400 4.480 -0.002 0.000 0.260 625 M C 1.776 178.072 176.300 -0.007 0.000 1.068 625 M CA 2.025 57.311 55.300 -0.024 0.000 1.109 625 M CB -1.144 31.422 32.600 -0.057 0.000 1.342 625 M HN 0.481 nan 8.290 nan 0.000 0.405 626 F N 0.468 120.317 119.950 -0.168 0.000 2.095 626 F HA -0.111 4.415 4.527 -0.001 0.000 0.298 626 F C 2.096 177.787 175.800 -0.182 0.000 1.104 626 F CA 1.917 59.813 58.000 -0.173 0.000 1.232 626 F CB -0.814 38.054 39.000 -0.220 0.000 0.987 626 F HN 0.219 nan 8.300 nan 0.000 0.475 627 A N 0.363 123.096 122.820 -0.146 0.000 1.902 627 A HA -0.078 4.241 4.320 -0.002 0.000 0.217 627 A C 2.406 179.746 177.584 -0.407 0.000 1.181 627 A CA 1.826 53.608 52.037 -0.425 0.000 0.623 627 A CB -1.587 17.084 19.000 -0.549 0.000 0.818 627 A HN 0.515 nan 8.150 nan 0.000 0.443 628 A N -0.326 122.483 122.820 -0.018 0.000 1.902 628 A HA -0.031 4.288 4.320 -0.002 0.000 0.217 628 A C 2.164 179.771 177.584 0.038 0.000 1.181 628 A CA 1.507 53.662 52.037 0.196 0.000 0.623 628 A CB -0.582 18.557 19.000 0.232 0.000 0.818 628 A HN 0.475 nan 8.150 nan 0.000 0.443 629 L N -1.041 120.129 121.223 -0.088 0.000 2.093 629 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 629 L C 2.535 179.287 176.870 -0.196 0.000 1.085 629 L CA 1.192 55.961 54.840 -0.118 0.000 0.755 629 L CB -0.343 41.620 42.059 -0.160 0.000 0.904 629 L HN 0.241 nan 8.230 nan 0.000 0.435 630 K N 0.027 120.208 120.400 -0.365 0.000 2.065 630 K HA 0.131 4.450 4.320 -0.002 0.000 0.211 630 K C 2.177 178.644 176.600 -0.223 0.000 1.025 630 K CA 1.162 57.230 56.287 -0.364 0.000 0.948 630 K CB -0.835 31.289 32.500 -0.627 0.000 0.798 630 K HN 0.094 nan 8.250 nan 0.000 0.450 631 A N 1.173 123.821 122.820 -0.286 0.000 1.940 631 A HA -0.092 4.227 4.320 -0.002 0.000 0.219 631 A C 2.235 179.825 177.584 0.010 0.000 1.176 631 A CA 2.217 54.138 52.037 -0.194 0.000 0.631 631 A CB -1.086 17.677 19.000 -0.395 0.000 0.814 631 A HN 0.464 nan 8.150 nan 0.000 0.446 632 G N -1.742 107.111 108.800 0.087 0.000 2.813 632 G HA2 0.166 4.125 3.960 -0.002 0.000 0.209 632 G HA3 0.166 4.125 3.960 -0.002 0.000 0.209 632 G C 0.675 175.664 174.900 0.149 0.000 1.150 632 G CA 0.483 45.752 45.100 0.281 0.000 0.785 632 G HN 0.521 nan 8.290 nan 0.000 0.535 633 K N -0.652 119.784 120.400 0.061 0.000 3.129 633 K HA -0.152 4.167 4.320 -0.002 0.000 0.273 633 K C 0.935 177.571 176.600 0.060 0.000 1.123 633 K CA 0.433 56.744 56.287 0.040 0.000 0.800 633 K CB -1.126 31.402 32.500 0.047 0.000 1.238 633 K HN 0.297 nan 8.250 nan 0.000 0.492 634 I N 0.855 121.473 120.570 0.079 0.000 2.876 634 I HA -0.179 3.990 4.170 -0.002 0.000 0.264 634 I C 2.699 178.863 176.117 0.077 0.000 1.204 634 I CA 1.534 62.907 61.300 0.122 0.000 1.485 634 I CB -0.812 37.314 38.000 0.210 0.000 1.103 634 I HN 0.402 nan 8.210 nan 0.000 0.446 635 Q N 1.354 121.167 119.800 0.022 0.000 2.077 635 Q HA -0.241 4.098 4.340 -0.002 0.000 0.206 635 Q C 1.351 177.364 176.000 0.022 0.000 0.989 635 Q CA 2.092 57.900 55.803 0.007 0.000 0.853 635 Q CB -0.598 28.114 28.738 -0.043 0.000 0.907 635 Q HN 0.304 nan 8.270 nan 0.000 0.418 636 N N 0.485 119.194 118.700 0.016 0.000 2.550 636 N HA -0.020 4.719 4.740 -0.002 0.000 0.186 636 N C 0.707 176.228 175.510 0.018 0.000 1.110 636 N CA 0.892 53.950 53.050 0.014 0.000 0.912 636 N CB 0.137 38.628 38.487 0.007 0.000 0.968 636 N HN 0.433 nan 8.380 nan 0.000 0.448 637 K N -0.207 120.210 120.400 0.028 0.000 2.400 637 K HA 0.171 4.489 4.320 -0.002 0.000 0.194 637 K C 0.301 176.924 176.600 0.037 0.000 1.033 637 K CA 0.392 56.689 56.287 0.017 0.000 1.021 637 K CB 0.590 33.093 32.500 0.005 0.000 0.808 637 K HN 0.099 nan 8.250 nan 0.000 0.505 638 L N 0.576 121.834 121.223 0.057 0.000 2.303 638 L HA 0.284 4.623 4.340 -0.002 0.000 0.266 638 L C 0.519 177.422 176.870 0.056 0.000 1.011 638 L CA -1.076 53.806 54.840 0.070 0.000 0.818 638 L CB 1.778 43.893 42.059 0.094 0.000 1.326 638 L HN 0.003 nan 8.230 nan 0.000 0.435 639 T N -4.071 110.518 114.554 0.059 0.000 2.849 639 T HA 0.112 4.461 4.350 -0.002 0.000 0.284 639 T C 0.603 175.356 174.700 0.089 0.000 1.004 639 T CA -0.659 61.480 62.100 0.066 0.000 1.021 639 T CB 1.105 70.011 68.868 0.064 0.000 1.013 639 T HN 0.500 nan 8.240 nan 0.000 0.527 640 D N 0.530 121.003 120.400 0.122 0.000 2.133 640 D HA -0.092 4.547 4.640 -0.002 0.000 0.195 640 D C 2.064 178.502 176.300 0.230 0.000 0.997 640 D CA 1.188 55.313 54.000 0.208 0.000 0.840 640 D CB -0.292 40.672 40.800 0.273 0.000 0.947 640 D HN 0.522 nan 8.370 nan 0.000 0.452 641 L N 0.600 121.923 121.223 0.166 0.000 2.093 641 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 641 L C 2.345 179.214 176.870 -0.001 0.000 1.085 641 L CA 1.035 55.896 54.840 0.035 0.000 0.755 641 L CB -0.413 41.658 42.059 0.020 0.000 0.904 641 L HN -0.006 nan 8.230 nan 0.000 0.435 642 E N 0.536 120.753 120.200 0.029 0.000 2.051 642 E HA -0.221 4.128 4.350 -0.002 0.000 0.192 642 E C 2.272 178.879 176.600 0.012 0.000 0.991 642 E CA 1.310 57.721 56.400 0.019 0.000 0.799 642 E CB -0.116 29.609 29.700 0.042 0.000 0.748 642 E HN 0.458 nan 8.360 nan 0.000 0.449 643 I N 0.624 121.214 120.570 0.033 0.000 2.252 643 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 643 I C 2.424 178.531 176.117 -0.015 0.000 1.102 643 I CA 0.442 61.753 61.300 0.019 0.000 1.385 643 I CB -0.147 37.882 38.000 0.048 0.000 1.064 643 I HN 0.137 nan 8.210 nan 0.000 0.414 644 L N 1.284 122.503 121.223 -0.006 0.000 2.012 644 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 644 L C 2.544 179.367 176.870 -0.078 0.000 1.073 644 L CA 2.311 57.111 54.840 -0.067 0.000 0.748 644 L CB -0.797 41.141 42.059 -0.201 0.000 0.891 644 L HN 0.204 nan 8.230 nan 0.000 0.431 645 A N -0.812 121.967 122.820 -0.068 0.000 1.898 645 A HA -0.128 4.191 4.320 -0.002 0.000 0.216 645 A C 2.267 179.841 177.584 -0.016 0.000 1.181 645 A CA 1.819 53.830 52.037 -0.042 0.000 0.620 645 A CB -0.848 18.125 19.000 -0.044 0.000 0.819 645 A HN 0.507 nan 8.150 nan 0.000 0.442 646 L N -1.133 120.072 121.223 -0.030 0.000 2.046 646 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 646 L C 2.543 179.394 176.870 -0.033 0.000 1.077 646 L CA 1.051 55.870 54.840 -0.035 0.000 0.747 646 L CB -0.461 41.571 42.059 -0.045 0.000 0.896 646 L HN 0.449 nan 8.230 nan 0.000 0.432 647 L N 0.058 121.238 121.223 -0.071 0.000 2.027 647 L HA -0.188 4.151 4.340 -0.002 0.000 0.206 647 L C 2.322 179.209 176.870 0.028 0.000 1.074 647 L CA 1.724 56.495 54.840 -0.116 0.000 0.745 647 L CB -0.331 41.509 42.059 -0.364 0.000 0.898 647 L HN 0.077 nan 8.230 nan 0.000 0.433 648 I N -0.465 120.156 120.570 0.085 0.000 2.163 648 I HA -0.332 3.837 4.170 -0.002 0.000 0.243 648 I C 2.570 178.873 176.117 0.310 0.000 1.085 648 I CA 1.295 62.777 61.300 0.303 0.000 1.347 648 I CB -0.658 37.445 38.000 0.171 0.000 1.044 648 I HN 0.372 nan 8.210 nan 0.000 0.408 649 A N 0.675 123.604 122.820 0.182 0.000 1.902 649 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 649 A C 2.551 180.255 177.584 0.199 0.000 1.181 649 A CA 1.833 53.979 52.037 0.182 0.000 0.623 649 A CB -0.843 18.214 19.000 0.095 0.000 0.818 649 A HN 0.438 nan 8.150 nan 0.000 0.443 650 A N -0.264 122.628 122.820 0.119 0.000 1.902 650 A HA -0.066 4.253 4.320 -0.002 0.000 0.217 650 A C 2.152 179.883 177.584 0.246 0.000 1.181 650 A CA 1.575 53.663 52.037 0.085 0.000 0.623 650 A CB -0.624 18.358 19.000 -0.030 0.000 0.818 650 A HN 0.473 nan 8.150 nan 0.000 0.443 651 L N 0.167 121.547 121.223 0.261 0.000 2.141 651 L HA -0.118 4.221 4.340 -0.002 0.000 0.209 651 L C 2.652 179.753 176.870 0.385 0.000 1.094 651 L CA 1.495 56.527 54.840 0.320 0.000 0.763 651 L CB -0.192 42.150 42.059 0.472 0.000 0.908 651 L HN 0.598 nan 8.230 nan 0.000 0.437 652 S N -1.888 114.033 115.700 0.368 0.000 2.535 652 S HA -0.076 4.393 4.470 -0.002 0.000 0.214 652 S C 1.888 176.605 174.600 0.197 0.000 0.980 652 S CA -0.194 58.178 58.200 0.286 0.000 0.907 652 S CB -0.412 62.973 63.200 0.308 0.000 0.790 652 S HN 0.583 nan 8.310 nan 0.000 0.510 653 H N 0.473 119.639 119.070 0.160 0.000 2.521 653 H HA 0.124 4.679 4.556 -0.002 0.000 0.286 653 H C -0.116 175.142 175.328 -0.117 0.000 1.034 653 H CA 1.133 57.232 56.048 0.085 0.000 1.278 653 H CB -0.237 29.570 29.762 0.075 0.000 1.386 653 H HN 0.339 nan 8.280 nan 0.000 0.567 654 D N 0.849 120.810 120.400 -0.731 0.000 2.535 654 D HA 0.203 4.842 4.640 -0.002 0.000 0.229 654 D C 0.234 176.218 176.300 -0.527 0.000 1.238 654 D CA -0.346 53.123 54.000 -0.885 0.000 0.824 654 D CB 0.474 41.096 40.800 -0.295 0.000 1.045 654 D HN 0.237 nan 8.370 nan 0.000 0.500 655 L N 1.210 122.139 121.223 -0.490 0.000 2.615 655 L HA -0.093 4.246 4.340 -0.002 0.000 0.284 655 L C 0.922 177.666 176.870 -0.210 0.000 1.237 655 L CA 0.615 55.067 54.840 -0.646 0.000 0.905 655 L CB 0.148 41.983 42.059 -0.373 0.000 1.149 655 L HN 0.067 nan 8.230 nan 0.000 0.499 656 D N 0.788 121.019 120.400 -0.283 0.000 2.945 656 D HA -0.266 4.372 4.640 -0.002 0.000 0.225 656 D C 0.344 176.771 176.300 0.212 0.000 1.158 656 D CA 0.636 54.642 54.000 0.010 0.000 0.805 656 D CB -0.930 39.904 40.800 0.057 0.000 1.098 656 D HN 0.523 nan 8.370 nan 0.000 0.426 657 H N 0.062 119.234 119.070 0.170 0.000 3.004 657 H HA 0.107 4.662 4.556 -0.002 0.000 0.316 657 H C -1.479 173.947 175.328 0.164 0.000 1.014 657 H CA -0.227 55.969 56.048 0.246 0.000 1.454 657 H CB 1.204 31.069 29.762 0.171 0.000 1.472 657 H HN 0.154 nan 8.280 nan 0.000 0.571 658 P HA 0.067 nan 4.420 nan 0.000 0.245 658 P C 0.666 178.127 177.300 0.269 0.000 1.212 658 P CA 1.110 64.331 63.100 0.202 0.000 0.774 658 P CB 0.405 32.142 31.700 0.063 0.000 0.999 659 G N -0.216 108.914 108.800 0.550 0.000 2.136 659 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.242 659 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.242 659 G C 0.046 175.071 174.900 0.208 0.000 0.989 659 G CA 0.153 45.441 45.100 0.312 0.000 0.682 659 G HN 0.580 nan 8.290 nan 0.000 0.522 660 V N -2.398 117.636 119.914 0.200 0.000 3.078 660 V HA 0.961 5.080 4.120 -0.002 0.000 0.311 660 V C 0.453 176.631 176.094 0.141 0.000 1.138 660 V CA -0.119 62.181 62.300 0.001 0.000 1.007 660 V CB 1.577 33.159 31.823 -0.401 0.000 1.045 660 V HN 1.415 nan 8.190 nan 0.000 0.432 661 S N 1.358 117.127 115.700 0.114 0.000 2.645 661 S HA 0.335 4.804 4.470 -0.002 0.000 0.266 661 S C 0.780 175.455 174.600 0.125 0.000 1.258 661 S CA -0.200 58.077 58.200 0.128 0.000 0.990 661 S CB 0.739 63.975 63.200 0.060 0.000 0.967 661 S HN 0.808 nan 8.310 nan 0.000 0.556 662 N N 0.880 119.633 118.700 0.089 0.000 2.061 662 N HA -0.184 4.555 4.740 -0.002 0.000 0.193 662 N C 1.722 177.277 175.510 0.074 0.000 1.030 662 N CA 1.790 54.880 53.050 0.067 0.000 0.856 662 N CB -0.819 37.704 38.487 0.061 0.000 1.023 662 N HN 0.787 nan 8.380 nan 0.000 0.424 663 Q N 0.157 120.004 119.800 0.078 0.000 2.084 663 Q HA -0.054 4.285 4.340 -0.002 0.000 0.202 663 Q C 1.870 177.916 176.000 0.078 0.000 0.978 663 Q CA 1.182 57.021 55.803 0.060 0.000 0.844 663 Q CB -0.582 28.185 28.738 0.049 0.000 0.898 663 Q HN 0.400 nan 8.270 nan 0.000 0.426 664 F N -0.220 119.723 119.950 -0.011 0.000 2.134 664 F HA -0.146 4.380 4.527 -0.002 0.000 0.299 664 F C 1.551 177.343 175.800 -0.012 0.000 1.097 664 F CA 1.314 59.310 58.000 -0.007 0.000 1.264 664 F CB -0.075 38.928 39.000 0.006 0.000 1.001 664 F HN 0.099 nan 8.300 nan 0.000 0.479 665 L N -0.256 121.072 121.223 0.174 0.000 2.083 665 L HA -0.230 4.109 4.340 -0.002 0.000 0.209 665 L C 2.416 179.256 176.870 -0.050 0.000 1.083 665 L CA 1.259 56.132 54.840 0.054 0.000 0.752 665 L CB -0.681 41.408 42.059 0.050 0.000 0.899 665 L HN 0.183 nan 8.230 nan 0.000 0.433 666 I N 0.101 120.648 120.570 -0.040 0.000 2.179 666 I HA -0.287 3.882 4.170 -0.002 0.000 0.242 666 I C 2.068 178.126 176.117 -0.098 0.000 1.088 666 I CA 1.205 62.471 61.300 -0.056 0.000 1.357 666 I CB -0.369 37.614 38.000 -0.029 0.000 1.051 666 I HN 0.346 nan 8.210 nan 0.000 0.409 667 N N 0.182 118.795 118.700 -0.145 0.000 2.396 667 N HA -0.098 4.641 4.740 -0.002 0.000 0.180 667 N C 1.580 176.941 175.510 -0.249 0.000 1.028 667 N CA 1.686 54.624 53.050 -0.186 0.000 0.893 667 N CB -0.416 37.952 38.487 -0.197 0.000 0.967 667 N HN 0.455 nan 8.380 nan 0.000 0.440 668 T N -2.249 112.107 114.554 -0.330 0.000 3.163 668 T HA 0.156 4.505 4.350 -0.002 0.000 0.252 668 T C 0.218 174.825 174.700 -0.155 0.000 1.056 668 T CA -0.472 61.453 62.100 -0.292 0.000 0.947 668 T CB -0.169 68.436 68.868 -0.438 0.000 1.016 668 T HN 0.028 nan 8.240 nan 0.000 0.554 669 N N 2.203 120.829 118.700 -0.122 0.000 2.740 669 N HA -0.157 4.582 4.740 -0.002 0.000 0.248 669 N C -0.012 175.459 175.510 -0.064 0.000 1.062 669 N CA 1.016 54.019 53.050 -0.079 0.000 0.704 669 N CB -1.659 36.787 38.487 -0.067 0.000 0.968 669 N HN 0.900 nan 8.380 nan 0.000 0.547 670 S N -0.741 114.920 115.700 -0.065 0.000 2.568 670 S HA 0.108 4.577 4.470 -0.002 0.000 0.282 670 S C 1.303 175.873 174.600 -0.051 0.000 1.338 670 S CA -0.305 57.864 58.200 -0.051 0.000 1.045 670 S CB 1.409 64.582 63.200 -0.045 0.000 0.873 670 S HN 0.254 nan 8.310 nan 0.000 0.516 671 E N 0.635 120.805 120.200 -0.049 0.000 2.204 671 E HA -0.118 4.231 4.350 -0.002 0.000 0.195 671 E C 1.495 178.063 176.600 -0.054 0.000 0.990 671 E CA 0.641 57.014 56.400 -0.046 0.000 0.821 671 E CB -0.253 29.423 29.700 -0.040 0.000 0.750 671 E HN 0.504 nan 8.360 nan 0.000 0.477 672 L N 0.829 122.007 121.223 -0.074 0.000 2.046 672 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 672 L C 2.331 179.164 176.870 -0.062 0.000 1.077 672 L CA 1.824 56.614 54.840 -0.083 0.000 0.747 672 L CB -1.015 40.957 42.059 -0.145 0.000 0.896 672 L HN 0.053 nan 8.230 nan 0.000 0.432 673 A N -1.235 121.551 122.820 -0.057 0.000 1.933 673 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 673 A C 2.369 179.924 177.584 -0.048 0.000 1.175 673 A CA 1.512 53.521 52.037 -0.047 0.000 0.628 673 A CB -0.694 18.281 19.000 -0.041 0.000 0.814 673 A HN 0.387 nan 8.150 nan 0.000 0.444 674 L N -0.896 120.299 121.223 -0.046 0.000 2.017 674 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 674 L C 2.187 179.029 176.870 -0.046 0.000 1.073 674 L CA 1.519 56.334 54.840 -0.042 0.000 0.745 674 L CB -0.307 41.730 42.059 -0.037 0.000 0.894 674 L HN 0.420 nan 8.230 nan 0.000 0.432 675 M N -0.084 119.488 119.600 -0.047 0.000 2.838 675 M HA -0.145 4.334 4.480 -0.002 0.000 0.228 675 M C -0.291 175.962 176.300 -0.078 0.000 1.023 675 M CA 0.993 56.264 55.300 -0.048 0.000 1.072 675 M CB -0.487 32.093 32.600 -0.035 0.000 1.566 675 M HN 0.270 nan 8.290 nan 0.000 0.556 676 N N -0.630 118.020 118.700 -0.085 0.000 2.381 676 N HA 0.031 4.770 4.740 -0.002 0.000 0.248 676 N C -1.030 174.455 175.510 -0.042 0.000 1.430 676 N CA -0.143 52.873 53.050 -0.058 0.000 0.993 676 N CB 0.543 38.995 38.487 -0.057 0.000 1.352 676 N HN 0.012 nan 8.380 nan 0.000 0.520 677 D N -0.193 120.184 120.400 -0.038 0.000 3.059 677 D HA -0.196 4.443 4.640 -0.002 0.000 0.213 677 D C -0.590 175.712 176.300 0.004 0.000 1.144 677 D CA 1.271 55.261 54.000 -0.017 0.000 0.975 677 D CB -0.924 39.868 40.800 -0.013 0.000 1.125 677 D HN 0.588 nan 8.370 nan 0.000 0.412 678 E N -0.156 120.044 120.200 0.000 0.000 2.134 678 E HA 0.421 4.770 4.350 -0.002 0.000 0.278 678 E C 0.089 176.770 176.600 0.136 0.000 0.959 678 E CA -0.396 56.033 56.400 0.049 0.000 0.783 678 E CB 1.106 30.831 29.700 0.041 0.000 1.095 678 E HN -0.009 nan 8.360 nan 0.000 0.399 679 S N 1.318 117.106 115.700 0.147 0.000 3.477 679 S HA -0.176 4.293 4.470 -0.002 0.000 0.371 679 S C 1.256 175.997 174.600 0.236 0.000 0.965 679 S CA 0.185 58.493 58.200 0.181 0.000 1.239 679 S CB -1.305 61.996 63.200 0.168 0.000 0.918 679 S HN 0.460 nan 8.310 nan 0.000 0.498 680 V N 0.559 120.547 119.914 0.124 0.000 2.233 680 V HA -0.234 3.885 4.120 -0.002 0.000 0.247 680 V C 2.349 178.460 176.094 0.027 0.000 1.050 680 V CA 1.981 64.324 62.300 0.071 0.000 1.010 680 V CB -0.430 31.397 31.823 0.007 0.000 0.637 680 V HN 0.583 nan 8.190 nan 0.000 0.444 681 L N -0.030 121.158 121.223 -0.059 0.000 2.012 681 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 681 L C 2.583 179.200 176.870 -0.421 0.000 1.073 681 L CA 2.032 56.707 54.840 -0.276 0.000 0.748 681 L CB -1.605 40.316 42.059 -0.229 0.000 0.891 681 L HN 0.426 nan 8.230 nan 0.000 0.431 682 E N -1.343 118.822 120.200 -0.060 0.000 2.110 682 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 682 E C 2.098 178.708 176.600 0.017 0.000 0.988 682 E CA 1.091 57.535 56.400 0.073 0.000 0.804 682 E CB -0.379 29.385 29.700 0.107 0.000 0.745 682 E HN 0.538 nan 8.360 nan 0.000 0.458 683 H N -1.185 117.921 119.070 0.060 0.000 2.319 683 H HA -0.130 4.425 4.556 -0.002 0.000 0.299 683 H C 1.997 177.402 175.328 0.129 0.000 1.092 683 H CA 1.896 58.016 56.048 0.120 0.000 1.302 683 H CB -0.202 29.612 29.762 0.086 0.000 1.373 683 H HN 0.242 nan 8.280 nan 0.000 0.497 684 H N 0.050 119.126 119.070 0.011 0.000 2.353 684 H HA -0.130 4.425 4.556 -0.002 0.000 0.300 684 H C 1.927 177.229 175.328 -0.043 0.000 1.090 684 H CA 1.802 57.808 56.048 -0.071 0.000 1.327 684 H CB -0.102 29.541 29.762 -0.197 0.000 1.383 684 H HN 0.441 nan 8.280 nan 0.000 0.508 685 H N -1.082 117.988 119.070 0.000 0.000 2.353 685 H HA -0.145 4.410 4.556 -0.002 0.000 0.300 685 H C 2.113 177.444 175.328 0.005 0.000 1.090 685 H CA 1.379 57.388 56.048 -0.065 0.000 1.327 685 H CB -0.942 28.843 29.762 0.039 0.000 1.383 685 H HN 0.411 nan 8.280 nan 0.000 0.508 686 F N 2.328 122.314 119.950 0.059 0.000 2.134 686 F HA -0.150 4.376 4.527 -0.002 0.000 0.299 686 F C 1.605 177.410 175.800 0.009 0.000 1.097 686 F CA 1.318 59.338 58.000 0.034 0.000 1.264 686 F CB -0.230 38.773 39.000 0.005 0.000 1.001 686 F HN -0.042 nan 8.300 nan 0.000 0.479 687 D N -0.104 120.219 120.400 -0.128 0.000 2.104 687 D HA -0.192 4.447 4.640 -0.002 0.000 0.194 687 D C 2.293 178.453 176.300 -0.234 0.000 0.994 687 D CA 1.378 55.250 54.000 -0.214 0.000 0.830 687 D CB -0.396 40.376 40.800 -0.047 0.000 0.959 687 D HN 0.332 nan 8.370 nan 0.000 0.452 688 Q N -0.100 119.552 119.800 -0.248 0.000 2.084 688 Q HA -0.141 4.198 4.340 -0.002 0.000 0.202 688 Q C 2.466 178.383 176.000 -0.138 0.000 0.978 688 Q CA 0.748 56.418 55.803 -0.221 0.000 0.844 688 Q CB -0.926 27.637 28.738 -0.292 0.000 0.898 688 Q HN 0.402 nan 8.270 nan 0.000 0.426 689 C N 0.685 119.923 119.300 -0.104 0.000 2.413 689 C HA -0.117 4.342 4.460 -0.002 0.000 0.276 689 C C 2.775 177.745 174.990 -0.034 0.000 1.236 689 C CA 0.556 59.572 59.018 -0.003 0.000 1.735 689 C CB -1.120 26.670 27.740 0.083 0.000 2.031 689 C HN 0.463 nan 8.230 nan 0.000 0.474 690 L N 0.508 121.599 121.223 -0.220 0.000 2.083 690 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 690 L C 2.759 179.586 176.870 -0.072 0.000 1.083 690 L CA 2.063 56.789 54.840 -0.190 0.000 0.752 690 L CB -0.722 41.122 42.059 -0.358 0.000 0.899 690 L HN 0.534 nan 8.230 nan 0.000 0.433 691 M N 0.072 119.621 119.600 -0.085 0.000 2.117 691 M HA -0.237 4.242 4.480 -0.002 0.000 0.262 691 M C 2.216 178.516 176.300 -0.001 0.000 1.065 691 M CA 1.973 57.246 55.300 -0.044 0.000 1.114 691 M CB -0.077 32.485 32.600 -0.064 0.000 1.361 691 M HN 0.146 nan 8.290 nan 0.000 0.408 692 I N 0.336 120.916 120.570 0.016 0.000 2.286 692 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 692 I C 2.219 178.456 176.117 0.200 0.000 1.104 692 I CA 0.954 62.293 61.300 0.064 0.000 1.397 692 I CB -0.420 37.581 38.000 0.002 0.000 1.072 692 I HN 0.347 nan 8.210 nan 0.000 0.417 693 L N 0.709 122.076 121.223 0.242 0.000 2.187 693 L HA -0.209 4.130 4.340 -0.002 0.000 0.213 693 L C 1.779 178.725 176.870 0.126 0.000 1.100 693 L CA 1.115 56.081 54.840 0.210 0.000 0.765 693 L CB -0.532 41.614 42.059 0.145 0.000 0.904 693 L HN 0.364 nan 8.230 nan 0.000 0.437 694 N N -0.694 118.059 118.700 0.089 0.000 2.299 694 N HA 0.005 4.744 4.740 -0.002 0.000 0.187 694 N C 0.571 176.105 175.510 0.041 0.000 1.099 694 N CA 0.251 53.335 53.050 0.057 0.000 0.867 694 N CB 0.268 38.778 38.487 0.039 0.000 0.974 694 N HN 0.244 nan 8.380 nan 0.000 0.477 695 S N 1.468 117.199 115.700 0.051 0.000 2.549 695 S HA 0.345 4.814 4.470 -0.002 0.000 0.279 695 S C -2.676 171.942 174.600 0.031 0.000 1.321 695 S CA -1.280 56.940 58.200 0.032 0.000 1.054 695 S CB 1.092 64.308 63.200 0.026 0.000 0.899 695 S HN -0.078 nan 8.310 nan 0.000 0.497 696 P HA 0.194 nan 4.420 nan 0.000 0.262 696 P C 1.184 178.492 177.300 0.014 0.000 1.182 696 P CA 1.380 64.486 63.100 0.010 0.000 0.761 696 P CB 0.001 31.702 31.700 0.002 0.000 0.795 697 G N 3.314 112.123 108.800 0.014 0.000 2.205 697 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.261 697 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.261 697 G C 0.714 175.635 174.900 0.035 0.000 0.980 697 G CA 0.316 45.425 45.100 0.015 0.000 0.632 697 G HN 0.557 nan 8.290 nan 0.000 0.533 698 N N 0.099 118.836 118.700 0.062 0.000 2.177 698 N HA 0.235 4.974 4.740 -0.002 0.000 0.218 698 N C 0.552 176.131 175.510 0.115 0.000 1.182 698 N CA -0.044 53.089 53.050 0.139 0.000 0.882 698 N CB 0.528 39.133 38.487 0.197 0.000 1.052 698 N HN 0.512 nan 8.380 nan 0.000 0.519 699 Q N 1.349 121.171 119.800 0.038 0.000 2.837 699 Q HA 0.168 4.507 4.340 -0.002 0.000 0.235 699 Q C 0.997 176.959 176.000 -0.064 0.000 1.348 699 Q CA -0.098 55.704 55.803 -0.002 0.000 0.990 699 Q CB -0.226 28.512 28.738 -0.001 0.000 1.570 699 Q HN 0.590 nan 8.270 nan 0.000 0.575 700 I N -2.418 118.048 120.570 -0.174 0.000 2.916 700 I HA -0.155 4.014 4.170 -0.002 0.000 0.267 700 I C 0.904 176.925 176.117 -0.160 0.000 1.263 700 I CA 1.051 62.202 61.300 -0.248 0.000 1.471 700 I CB -0.021 37.654 38.000 -0.542 0.000 1.089 700 I HN 0.390 nan 8.210 nan 0.000 0.468 701 L N 1.043 122.213 121.223 -0.088 0.000 2.640 701 L HA 0.154 4.493 4.340 -0.002 0.000 0.230 701 L C 2.438 179.334 176.870 0.043 0.000 1.123 701 L CA 0.446 55.293 54.840 0.011 0.000 0.900 701 L CB -0.093 42.048 42.059 0.135 0.000 1.146 701 L HN 0.351 nan 8.230 nan 0.000 0.484 702 S N -0.070 115.622 115.700 -0.013 0.000 2.440 702 S HA -0.131 4.338 4.470 -0.002 0.000 0.238 702 S C 1.858 176.440 174.600 -0.029 0.000 1.010 702 S CA 1.201 59.369 58.200 -0.053 0.000 0.972 702 S CB -0.524 62.649 63.200 -0.044 0.000 0.774 702 S HN 0.444 nan 8.310 nan 0.000 0.501 703 G N 0.886 109.697 108.800 0.019 0.000 2.777 703 G HA2 0.312 4.271 3.960 -0.002 0.000 0.211 703 G HA3 0.312 4.271 3.960 -0.002 0.000 0.211 703 G C 0.474 175.431 174.900 0.094 0.000 1.149 703 G CA -0.361 44.771 45.100 0.054 0.000 0.785 703 G HN 0.460 nan 8.290 nan 0.000 0.536 704 L N 2.022 123.308 121.223 0.105 0.000 2.452 704 L HA 0.255 4.594 4.340 -0.002 0.000 0.267 704 L C 1.255 178.185 176.870 0.101 0.000 1.188 704 L CA -0.520 54.408 54.840 0.147 0.000 0.821 704 L CB 0.907 43.052 42.059 0.142 0.000 1.102 704 L HN 0.208 nan 8.230 nan 0.000 0.470 705 S N 1.597 117.365 115.700 0.114 0.000 2.596 705 S HA 0.135 4.604 4.470 -0.002 0.000 0.260 705 S C 1.358 176.014 174.600 0.094 0.000 1.336 705 S CA -0.775 57.474 58.200 0.081 0.000 0.993 705 S CB 0.905 64.154 63.200 0.081 0.000 0.923 705 S HN 0.436 nan 8.310 nan 0.000 0.567 706 I N 1.530 122.140 120.570 0.066 0.000 2.163 706 I HA -0.181 3.988 4.170 -0.002 0.000 0.243 706 I C 2.773 178.964 176.117 0.124 0.000 1.085 706 I CA 2.171 63.523 61.300 0.086 0.000 1.347 706 I CB -1.764 36.266 38.000 0.049 0.000 1.044 706 I HN 1.018 nan 8.210 nan 0.000 0.408 707 E N 1.522 121.778 120.200 0.092 0.000 2.106 707 E HA -0.233 4.116 4.350 -0.002 0.000 0.192 707 E C 1.835 178.487 176.600 0.087 0.000 0.984 707 E CA 1.354 57.802 56.400 0.081 0.000 0.806 707 E CB -0.133 29.605 29.700 0.062 0.000 0.750 707 E HN 0.567 nan 8.360 nan 0.000 0.458 708 E N -0.335 119.927 120.200 0.103 0.000 2.072 708 E HA -0.188 4.161 4.350 -0.002 0.000 0.191 708 E C 1.936 178.580 176.600 0.073 0.000 0.985 708 E CA 1.156 57.611 56.400 0.091 0.000 0.801 708 E CB -0.298 29.479 29.700 0.128 0.000 0.750 708 E HN 0.343 nan 8.360 nan 0.000 0.452 709 Y N 2.126 122.421 120.300 -0.008 0.000 2.145 709 Y HA -0.246 4.303 4.550 -0.002 0.000 0.286 709 Y C 1.959 177.857 175.900 -0.004 0.000 1.145 709 Y CA 1.741 59.829 58.100 -0.021 0.000 1.148 709 Y CB 0.037 38.492 38.460 -0.009 0.000 0.981 709 Y HN -0.169 nan 8.280 nan 0.000 0.507 710 K N -0.807 119.639 120.400 0.077 0.000 2.044 710 K HA -0.183 4.136 4.320 -0.002 0.000 0.210 710 K C 2.057 178.622 176.600 -0.058 0.000 1.049 710 K CA 2.214 58.504 56.287 0.004 0.000 0.927 710 K CB -0.529 32.011 32.500 0.067 0.000 0.713 710 K HN 0.269 nan 8.250 nan 0.000 0.443 711 T N 0.549 115.086 114.554 -0.028 0.000 2.708 711 T HA -0.130 4.219 4.350 -0.002 0.000 0.266 711 T C 1.931 176.589 174.700 -0.071 0.000 1.037 711 T CA 1.850 63.932 62.100 -0.030 0.000 1.146 711 T CB -0.382 68.485 68.868 -0.002 0.000 0.865 711 T HN 0.297 nan 8.240 nan 0.000 0.435 712 T N 2.496 116.980 114.554 -0.117 0.000 2.746 712 T HA 0.037 4.386 4.350 -0.002 0.000 0.267 712 T C 1.976 176.587 174.700 -0.148 0.000 1.039 712 T CA 0.864 62.876 62.100 -0.148 0.000 1.142 712 T CB -0.439 68.306 68.868 -0.205 0.000 0.866 712 T HN 0.244 nan 8.240 nan 0.000 0.444 713 L N 0.616 121.703 121.223 -0.226 0.000 2.131 713 L HA -0.081 4.258 4.340 -0.002 0.000 0.210 713 L C 2.678 179.531 176.870 -0.029 0.000 1.092 713 L CA 1.291 56.053 54.840 -0.130 0.000 0.759 713 L CB -0.462 41.462 42.059 -0.224 0.000 0.903 713 L HN 0.258 nan 8.230 nan 0.000 0.435 714 K N 0.977 121.342 120.400 -0.059 0.000 2.057 714 K HA -0.162 4.157 4.320 -0.002 0.000 0.206 714 K C 2.040 178.593 176.600 -0.079 0.000 1.050 714 K CA 1.289 57.541 56.287 -0.059 0.000 0.935 714 K CB -0.034 32.442 32.500 -0.040 0.000 0.715 714 K HN 0.203 nan 8.250 nan 0.000 0.439 715 I N 0.845 121.378 120.570 -0.062 0.000 2.252 715 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 715 I C 2.181 178.263 176.117 -0.059 0.000 1.102 715 I CA 1.035 62.301 61.300 -0.057 0.000 1.385 715 I CB -0.206 37.769 38.000 -0.042 0.000 1.064 715 I HN 0.161 nan 8.210 nan 0.000 0.414 716 I N 0.835 121.387 120.570 -0.030 0.000 2.163 716 I HA -0.337 3.832 4.170 -0.002 0.000 0.243 716 I C 2.689 178.779 176.117 -0.046 0.000 1.085 716 I CA 1.525 62.843 61.300 0.029 0.000 1.347 716 I CB -0.430 37.646 38.000 0.127 0.000 1.044 716 I HN 0.219 nan 8.210 nan 0.000 0.408 717 K N 0.944 121.201 120.400 -0.238 0.000 2.032 717 K HA -0.261 4.058 4.320 -0.002 0.000 0.209 717 K C 2.154 178.512 176.600 -0.403 0.000 1.048 717 K CA 1.769 57.603 56.287 -0.754 0.000 0.927 717 K CB -0.086 31.830 32.500 -0.972 0.000 0.712 717 K HN 0.361 nan 8.250 nan 0.000 0.441 718 Q N -0.245 119.410 119.800 -0.241 0.000 2.084 718 Q HA -0.131 4.208 4.340 -0.002 0.000 0.202 718 Q C 2.122 178.048 176.000 -0.125 0.000 0.978 718 Q CA 1.516 57.221 55.803 -0.163 0.000 0.844 718 Q CB -0.157 28.515 28.738 -0.110 0.000 0.898 718 Q HN 0.437 nan 8.270 nan 0.000 0.426 719 A N 0.862 123.622 122.820 -0.099 0.000 1.877 719 A HA -0.175 4.144 4.320 -0.002 0.000 0.216 719 A C 2.037 179.598 177.584 -0.038 0.000 1.186 719 A CA 1.195 53.189 52.037 -0.071 0.000 0.620 719 A CB -0.587 18.383 19.000 -0.050 0.000 0.822 719 A HN 0.301 nan 8.150 nan 0.000 0.443 720 I N -0.461 120.105 120.570 -0.008 0.000 2.202 720 I HA -0.221 3.948 4.170 -0.002 0.000 0.242 720 I C 2.341 178.478 176.117 0.033 0.000 1.091 720 I CA 1.004 62.351 61.300 0.077 0.000 1.368 720 I CB -0.353 37.745 38.000 0.163 0.000 1.058 720 I HN 0.273 nan 8.210 nan 0.000 0.410 721 L N 0.703 121.876 121.223 -0.082 0.000 2.127 721 L HA -0.213 4.126 4.340 -0.002 0.000 0.211 721 L C 2.787 179.640 176.870 -0.028 0.000 1.089 721 L CA 1.208 55.989 54.840 -0.098 0.000 0.757 721 L CB -0.689 41.253 42.059 -0.195 0.000 0.899 721 L HN 0.256 nan 8.230 nan 0.000 0.434 722 A N -0.038 122.759 122.820 -0.038 0.000 2.070 722 A HA -0.199 4.120 4.320 -0.002 0.000 0.220 722 A C 2.304 179.894 177.584 0.010 0.000 1.159 722 A CA 1.945 53.965 52.037 -0.028 0.000 0.656 722 A CB -0.846 18.110 19.000 -0.074 0.000 0.800 722 A HN 0.542 nan 8.150 nan 0.000 0.453 723 T N -2.263 112.313 114.554 0.037 0.000 3.113 723 T HA -0.019 4.330 4.350 -0.002 0.000 0.263 723 T C 0.504 175.297 174.700 0.155 0.000 1.143 723 T CA 0.510 62.662 62.100 0.087 0.000 1.090 723 T CB -0.458 68.493 68.868 0.138 0.000 0.922 723 T HN 0.326 nan 8.240 nan 0.000 0.521 724 D N 1.062 121.543 120.400 0.136 0.000 2.358 724 D HA 0.107 4.746 4.640 -0.002 0.000 0.258 724 D C 1.112 177.505 176.300 0.156 0.000 1.223 724 D CA -0.398 53.691 54.000 0.148 0.000 0.886 724 D CB 0.408 41.275 40.800 0.112 0.000 1.120 724 D HN 0.195 nan 8.370 nan 0.000 0.482 725 L N 3.545 124.880 121.223 0.187 0.000 2.187 725 L HA -0.206 4.133 4.340 -0.002 0.000 0.213 725 L C 2.275 179.277 176.870 0.221 0.000 1.100 725 L CA 1.185 56.165 54.840 0.234 0.000 0.765 725 L CB -0.200 42.012 42.059 0.255 0.000 0.904 725 L HN 0.531 nan 8.230 nan 0.000 0.437 726 A N -0.109 122.802 122.820 0.152 0.000 1.933 726 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 726 A C 2.174 179.803 177.584 0.074 0.000 1.175 726 A CA 1.310 53.409 52.037 0.105 0.000 0.628 726 A CB -0.485 18.565 19.000 0.084 0.000 0.814 726 A HN 0.406 nan 8.150 nan 0.000 0.444 727 L N -2.102 119.171 121.223 0.083 0.000 2.109 727 L HA -0.135 4.204 4.340 -0.002 0.000 0.207 727 L C 2.574 179.467 176.870 0.039 0.000 1.086 727 L CA 1.475 56.343 54.840 0.048 0.000 0.760 727 L CB -0.664 41.420 42.059 0.042 0.000 0.910 727 L HN 0.615 nan 8.230 nan 0.000 0.437 728 Y N 1.156 121.437 120.300 -0.031 0.000 2.128 728 Y HA -0.252 4.297 4.550 -0.002 0.000 0.284 728 Y C 2.320 178.179 175.900 -0.067 0.000 1.154 728 Y CA 1.504 59.563 58.100 -0.068 0.000 1.149 728 Y CB -0.296 38.136 38.460 -0.047 0.000 0.976 728 Y HN 0.001 nan 8.280 nan 0.000 0.505 729 I N 0.528 120.958 120.570 -0.233 0.000 2.286 729 I HA -0.285 3.884 4.170 -0.002 0.000 0.248 729 I C 2.587 178.563 176.117 -0.235 0.000 1.115 729 I CA 1.822 62.941 61.300 -0.302 0.000 1.392 729 I CB -0.436 37.526 38.000 -0.063 0.000 1.065 729 I HN 0.182 nan 8.210 nan 0.000 0.418 730 K N 1.103 121.423 120.400 -0.132 0.000 2.097 730 K HA -0.113 4.206 4.320 -0.002 0.000 0.205 730 K C 2.121 178.649 176.600 -0.121 0.000 1.050 730 K CA 1.342 57.574 56.287 -0.091 0.000 0.938 730 K CB 0.094 32.572 32.500 -0.038 0.000 0.718 730 K HN 0.228 nan 8.250 nan 0.000 0.442 731 R N -0.255 120.147 120.500 -0.163 0.000 2.308 731 R HA 0.070 4.409 4.340 -0.002 0.000 0.202 731 R C 2.145 178.296 176.300 -0.248 0.000 0.898 731 R CA 0.264 56.274 56.100 -0.150 0.000 1.046 731 R CB 0.228 30.466 30.300 -0.104 0.000 1.026 731 R HN 0.262 nan 8.270 nan 0.000 0.512 732 R N 0.224 120.451 120.500 -0.454 0.000 2.148 732 R HA 0.014 4.352 4.340 -0.002 0.000 0.227 732 R C 1.924 177.771 176.300 -0.755 0.000 1.103 732 R CA 1.482 57.132 56.100 -0.750 0.000 0.983 732 R CB -0.583 29.002 30.300 -1.193 0.000 0.874 732 R HN 0.081 nan 8.270 nan 0.000 0.451 733 G N 1.543 110.109 108.800 -0.390 0.000 2.440 733 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.218 733 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.218 733 G C 1.346 176.202 174.900 -0.073 0.000 1.154 733 G CA 0.878 45.882 45.100 -0.160 0.000 0.767 733 G HN 0.570 nan 8.290 nan 0.000 0.552 734 E N -0.626 119.541 120.200 -0.054 0.000 2.077 734 E HA -0.146 4.202 4.350 -0.002 0.000 0.193 734 E C 2.093 178.748 176.600 0.092 0.000 0.989 734 E CA 0.696 57.120 56.400 0.040 0.000 0.800 734 E CB -0.271 29.475 29.700 0.077 0.000 0.746 734 E HN 0.344 nan 8.360 nan 0.000 0.452 735 F N 0.825 120.693 119.950 -0.137 0.000 2.075 735 F HA -0.170 4.356 4.527 -0.001 0.000 0.297 735 F C 1.799 177.610 175.800 0.018 0.000 1.113 735 F CA 1.603 59.546 58.000 -0.095 0.000 1.218 735 F CB -0.717 38.151 39.000 -0.220 0.000 0.984 735 F HN 0.044 nan 8.300 nan 0.000 0.472 736 F N 0.167 120.048 119.950 -0.114 0.000 2.134 736 F HA -0.206 4.320 4.527 -0.002 0.000 0.299 736 F C 2.501 178.196 175.800 -0.176 0.000 1.097 736 F CA 0.966 58.834 58.000 -0.219 0.000 1.264 736 F CB -0.532 38.417 39.000 -0.086 0.000 1.001 736 F HN 0.050 nan 8.300 nan 0.000 0.479 737 E N 1.123 121.379 120.200 0.093 0.000 2.072 737 E HA -0.160 4.189 4.350 -0.002 0.000 0.191 737 E C 2.107 178.717 176.600 0.018 0.000 0.985 737 E CA 0.851 57.278 56.400 0.045 0.000 0.801 737 E CB -0.283 29.447 29.700 0.050 0.000 0.750 737 E HN 0.331 nan 8.360 nan 0.000 0.452 738 L N 0.363 121.607 121.223 0.036 0.000 2.012 738 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 738 L C 2.356 179.237 176.870 0.019 0.000 1.073 738 L CA 0.892 55.780 54.840 0.079 0.000 0.748 738 L CB -0.462 41.728 42.059 0.217 0.000 0.891 738 L HN 0.293 nan 8.230 nan 0.000 0.431 739 I N -0.302 120.188 120.570 -0.134 0.000 2.142 739 I HA -0.314 3.855 4.170 -0.002 0.000 0.240 739 I C 2.718 178.730 176.117 -0.175 0.000 1.078 739 I CA 1.511 62.677 61.300 -0.224 0.000 1.343 739 I CB -0.904 36.823 38.000 -0.456 0.000 1.046 739 I HN 0.347 nan 8.210 nan 0.000 0.405 740 R N 1.418 121.829 120.500 -0.148 0.000 2.127 740 R HA -0.151 4.188 4.340 -0.002 0.000 0.238 740 R C 1.672 177.926 176.300 -0.076 0.000 1.134 740 R CA 1.332 57.358 56.100 -0.123 0.000 0.975 740 R CB 0.077 30.331 30.300 -0.077 0.000 0.865 740 R HN 0.294 nan 8.270 nan 0.000 0.447 741 K N -0.026 120.349 120.400 -0.041 0.000 2.410 741 K HA 0.068 4.387 4.320 -0.002 0.000 0.200 741 K C -0.207 176.388 176.600 -0.009 0.000 1.023 741 K CA 0.019 56.295 56.287 -0.018 0.000 1.149 741 K CB 0.230 32.731 32.500 0.002 0.000 0.859 741 K HN 0.207 nan 8.250 nan 0.000 0.514 742 N N 1.835 120.524 118.700 -0.017 0.000 2.740 742 N HA -0.202 4.537 4.740 -0.002 0.000 0.248 742 N C 0.004 175.531 175.510 0.029 0.000 1.062 742 N CA 0.549 53.600 53.050 0.001 0.000 0.704 742 N CB -0.556 37.924 38.487 -0.011 0.000 0.968 742 N HN 0.338 nan 8.380 nan 0.000 0.547 743 Q N -1.174 118.661 119.800 0.057 0.000 2.189 743 Q HA 0.177 4.516 4.340 -0.002 0.000 0.223 743 Q C -0.248 175.818 176.000 0.109 0.000 0.828 743 Q CA -0.355 55.488 55.803 0.067 0.000 0.967 743 Q CB 0.563 29.340 28.738 0.065 0.000 1.139 743 Q HN 0.453 nan 8.270 nan 0.000 0.497 744 F N 2.629 122.566 119.950 -0.022 0.000 2.504 744 F HA 0.231 4.756 4.527 -0.002 0.000 0.369 744 F C -0.184 175.611 175.800 -0.010 0.000 1.082 744 F CA -0.122 57.872 58.000 -0.009 0.000 1.216 744 F CB 0.461 39.437 39.000 -0.040 0.000 1.108 744 F HN -0.113 nan 8.300 nan 0.000 0.554 745 N N 6.356 124.644 118.700 -0.687 0.000 2.571 745 N HA 0.163 4.902 4.740 -0.002 0.000 0.286 745 N C -0.156 174.992 175.510 -0.604 0.000 1.138 745 N CA -0.462 52.282 53.050 -0.510 0.000 0.859 745 N CB 0.699 39.053 38.487 -0.221 0.000 1.414 745 N HN 0.729 nan 8.380 nan 0.000 0.529 746 L N 1.816 122.658 121.223 -0.636 0.000 2.456 746 L HA 0.014 4.353 4.340 -0.002 0.000 0.224 746 L C 1.483 178.232 176.870 -0.201 0.000 1.148 746 L CA 0.874 55.464 54.840 -0.416 0.000 0.825 746 L CB 0.040 41.900 42.059 -0.332 0.000 0.937 746 L HN 0.600 nan 8.230 nan 0.000 0.450 747 E N -0.593 119.506 120.200 -0.169 0.000 2.347 747 E HA -0.135 4.214 4.350 -0.002 0.000 0.196 747 E C 0.538 177.099 176.600 -0.065 0.000 1.008 747 E CA 0.137 56.482 56.400 -0.092 0.000 0.852 747 E CB -0.032 29.624 29.700 -0.073 0.000 0.783 747 E HN 0.315 nan 8.360 nan 0.000 0.505 748 D N 1.173 121.524 120.400 -0.081 0.000 2.339 748 D HA 0.011 4.650 4.640 -0.002 0.000 0.256 748 D C -1.799 174.500 176.300 -0.002 0.000 1.214 748 D CA -2.307 51.676 54.000 -0.028 0.000 0.877 748 D CB 1.425 42.211 40.800 -0.022 0.000 1.111 748 D HN -0.190 nan 8.370 nan 0.000 0.478 749 P HA -0.164 nan 4.420 nan 0.000 0.216 749 P C 1.054 178.399 177.300 0.075 0.000 1.150 749 P CA 1.223 64.348 63.100 0.042 0.000 0.837 749 P CB 0.074 31.801 31.700 0.045 0.000 0.786 750 H N 0.016 119.095 119.070 0.015 0.000 2.389 750 H HA -0.048 4.506 4.556 -0.002 0.000 0.299 750 H C 1.912 177.276 175.328 0.059 0.000 1.081 750 H CA 1.694 57.760 56.048 0.029 0.000 1.345 750 H CB -0.494 29.284 29.762 0.027 0.000 1.393 750 H HN 0.111 nan 8.280 nan 0.000 0.520 751 Q N -0.319 119.455 119.800 -0.043 0.000 2.172 751 Q HA -0.125 4.214 4.340 -0.002 0.000 0.200 751 Q C 2.134 178.161 176.000 0.045 0.000 0.964 751 Q CA 1.304 57.085 55.803 -0.037 0.000 0.855 751 Q CB 0.058 28.774 28.738 -0.036 0.000 0.918 751 Q HN 0.274 nan 8.270 nan 0.000 0.444 752 K N 1.822 122.229 120.400 0.012 0.000 2.026 752 K HA -0.215 4.104 4.320 -0.002 0.000 0.208 752 K C 1.784 178.446 176.600 0.103 0.000 1.048 752 K CA 1.724 58.064 56.287 0.087 0.000 0.929 752 K CB -0.184 32.341 32.500 0.042 0.000 0.713 752 K HN 0.178 nan 8.250 nan 0.000 0.439 753 E N 0.236 120.443 120.200 0.012 0.000 2.085 753 E HA -0.217 4.132 4.350 -0.002 0.000 0.194 753 E C 2.037 178.591 176.600 -0.077 0.000 0.994 753 E CA 1.312 57.695 56.400 -0.029 0.000 0.801 753 E CB -0.208 29.473 29.700 -0.032 0.000 0.743 753 E HN 0.433 nan 8.360 nan 0.000 0.453 754 L N 0.295 121.440 121.223 -0.130 0.000 2.017 754 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 754 L C 2.460 179.225 176.870 -0.175 0.000 1.073 754 L CA 1.540 56.284 54.840 -0.159 0.000 0.745 754 L CB -0.403 41.562 42.059 -0.157 0.000 0.894 754 L HN 0.259 nan 8.230 nan 0.000 0.432 755 F N 0.662 120.538 119.950 -0.124 0.000 2.095 755 F HA -0.266 4.261 4.527 -0.001 0.000 0.298 755 F C 2.175 177.882 175.800 -0.155 0.000 1.104 755 F CA 1.718 59.637 58.000 -0.135 0.000 1.232 755 F CB -0.412 38.727 39.000 0.231 0.000 0.987 755 F HN -0.024 nan 8.300 nan 0.000 0.475 756 L N 0.015 121.102 121.223 -0.226 0.000 2.079 756 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 756 L C 2.808 179.480 176.870 -0.330 0.000 1.081 756 L CA 1.239 55.898 54.840 -0.303 0.000 0.752 756 L CB -1.351 40.648 42.059 -0.101 0.000 0.896 756 L HN 0.288 nan 8.230 nan 0.000 0.433 757 A N -0.331 122.327 122.820 -0.270 0.000 1.902 757 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 757 A C 2.327 179.737 177.584 -0.289 0.000 1.181 757 A CA 1.485 53.384 52.037 -0.230 0.000 0.623 757 A CB -0.337 18.560 19.000 -0.172 0.000 0.818 757 A HN 0.267 nan 8.150 nan 0.000 0.443 758 M N -1.090 118.248 119.600 -0.437 0.000 2.159 758 M HA -0.083 4.396 4.480 -0.002 0.000 0.263 758 M C 2.167 178.207 176.300 -0.434 0.000 1.063 758 M CA 1.164 56.190 55.300 -0.457 0.000 1.110 758 M CB -1.306 30.800 32.600 -0.824 0.000 1.374 758 M HN 0.459 nan 8.290 nan 0.000 0.411 759 L N 0.575 121.443 121.223 -0.590 0.000 2.046 759 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 759 L C 2.290 178.984 176.870 -0.293 0.000 1.077 759 L CA 1.612 56.164 54.840 -0.480 0.000 0.747 759 L CB -0.555 41.108 42.059 -0.660 0.000 0.896 759 L HN 0.156 nan 8.230 nan 0.000 0.432 760 M N -0.973 118.459 119.600 -0.280 0.000 2.080 760 M HA -0.200 4.279 4.480 -0.002 0.000 0.260 760 M C 2.212 178.382 176.300 -0.217 0.000 1.068 760 M CA 2.234 57.400 55.300 -0.223 0.000 1.109 760 M CB -1.733 30.753 32.600 -0.191 0.000 1.342 760 M HN 0.291 nan 8.290 nan 0.000 0.405 761 T N 1.153 115.570 114.554 -0.229 0.000 2.684 761 T HA -0.109 4.240 4.350 -0.002 0.000 0.267 761 T C 1.897 176.448 174.700 -0.249 0.000 1.036 761 T CA 1.777 63.720 62.100 -0.262 0.000 1.148 761 T CB -0.450 68.163 68.868 -0.425 0.000 0.863 761 T HN 0.504 nan 8.240 nan 0.000 0.436 762 A N 0.608 123.273 122.820 -0.258 0.000 1.908 762 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 762 A C 2.714 180.328 177.584 0.050 0.000 1.181 762 A CA 1.693 53.628 52.037 -0.170 0.000 0.627 762 A CB -1.318 17.604 19.000 -0.130 0.000 0.818 762 A HN 0.654 nan 8.150 nan 0.000 0.445 763 C N -1.011 118.272 119.300 -0.028 0.000 2.466 763 C HA -0.052 4.407 4.460 -0.002 0.000 0.278 763 C C 2.470 177.449 174.990 -0.019 0.000 1.288 763 C CA 1.048 60.055 59.018 -0.018 0.000 1.722 763 C CB -1.106 26.580 27.740 -0.089 0.000 2.017 763 C HN 0.713 nan 8.230 nan 0.000 0.488 764 D N 0.810 121.172 120.400 -0.064 0.000 2.149 764 D HA -0.087 4.552 4.640 -0.002 0.000 0.198 764 D C 1.727 178.166 176.300 0.233 0.000 0.990 764 D CA 1.113 55.139 54.000 0.043 0.000 0.839 764 D CB -0.222 40.575 40.800 -0.004 0.000 0.948 764 D HN 0.434 nan 8.370 nan 0.000 0.460 765 L N 0.315 121.639 121.223 0.169 0.000 2.591 765 L HA 0.067 4.406 4.340 -0.002 0.000 0.228 765 L C 2.047 179.080 176.870 0.272 0.000 1.133 765 L CA 0.415 55.403 54.840 0.246 0.000 0.880 765 L CB -0.184 41.983 42.059 0.179 0.000 1.033 765 L HN 0.032 nan 8.230 nan 0.000 0.450 766 S N 0.007 115.839 115.700 0.220 0.000 2.507 766 S HA -0.107 4.362 4.470 -0.002 0.000 0.235 766 S C 2.135 176.791 174.600 0.093 0.000 0.988 766 S CA 0.672 58.961 58.200 0.147 0.000 0.944 766 S CB -0.129 63.132 63.200 0.101 0.000 0.762 766 S HN 0.364 nan 8.310 nan 0.000 0.526 767 A N 1.665 124.569 122.820 0.140 0.000 2.024 767 A HA 0.001 4.320 4.320 -0.002 0.000 0.220 767 A C 1.992 179.620 177.584 0.072 0.000 1.164 767 A CA 1.420 53.517 52.037 0.099 0.000 0.643 767 A CB -0.762 18.314 19.000 0.126 0.000 0.806 767 A HN 0.561 nan 8.150 nan 0.000 0.451 768 I N 0.417 121.057 120.570 0.116 0.000 3.083 768 I HA -0.110 4.059 4.170 -0.002 0.000 0.273 768 I C 2.175 178.322 176.117 0.050 0.000 1.297 768 I CA 1.858 63.244 61.300 0.144 0.000 1.452 768 I CB -0.083 38.066 38.000 0.247 0.000 1.078 768 I HN 0.471 nan 8.210 nan 0.000 0.484 769 T N -3.288 111.230 114.554 -0.060 0.000 3.040 769 T HA 0.166 4.515 4.350 -0.002 0.000 0.250 769 T C 1.002 175.643 174.700 -0.098 0.000 1.058 769 T CA -0.353 61.637 62.100 -0.183 0.000 0.988 769 T CB -0.008 68.614 68.868 -0.410 0.000 0.993 769 T HN -0.098 nan 8.240 nan 0.000 0.519 770 K N 2.389 122.770 120.400 -0.032 0.000 2.138 770 K HA 0.379 4.698 4.320 -0.002 0.000 0.251 770 K C -2.666 173.932 176.600 -0.004 0.000 1.015 770 K CA -2.468 53.810 56.287 -0.015 0.000 0.917 770 K CB 0.062 32.555 32.500 -0.012 0.000 1.021 770 K HN 0.099 nan 8.250 nan 0.000 0.485 771 P HA -0.141 nan 4.420 nan 0.000 0.264 771 P C 0.852 178.174 177.300 0.038 0.000 1.179 771 P CA 0.135 63.252 63.100 0.028 0.000 0.763 771 P CB 0.332 32.040 31.700 0.013 0.000 0.806 772 W N 5.953 127.186 121.300 -0.112 0.000 2.290 772 W HA -0.200 4.459 4.660 -0.002 0.000 0.323 772 W C -1.401 175.022 176.519 -0.161 0.000 1.260 772 W CA 2.121 59.372 57.345 -0.157 0.000 1.266 772 W CB -2.044 27.306 29.460 -0.184 0.000 1.149 772 W HN 0.432 nan 8.180 nan 0.000 0.482 773 P HA -0.188 nan 4.420 nan 0.000 0.216 773 P C 1.712 178.788 177.300 -0.374 0.000 1.150 773 P CA 2.216 65.107 63.100 -0.350 0.000 0.837 773 P CB -0.328 31.283 31.700 -0.147 0.000 0.786 774 I N -0.780 119.634 120.570 -0.260 0.000 2.202 774 I HA -0.263 3.906 4.170 -0.002 0.000 0.242 774 I C 2.612 178.573 176.117 -0.261 0.000 1.091 774 I CA 1.414 62.573 61.300 -0.234 0.000 1.368 774 I CB -0.704 37.215 38.000 -0.135 0.000 1.058 774 I HN -0.050 nan 8.210 nan 0.000 0.410 775 Q N 1.371 121.016 119.800 -0.257 0.000 2.124 775 Q HA -0.284 4.054 4.340 -0.002 0.000 0.202 775 Q C 2.080 177.859 176.000 -0.369 0.000 0.977 775 Q CA 1.913 57.581 55.803 -0.224 0.000 0.850 775 Q CB -0.496 28.177 28.738 -0.109 0.000 0.901 775 Q HN 0.528 nan 8.270 nan 0.000 0.429 776 Q N -0.190 119.177 119.800 -0.722 0.000 2.084 776 Q HA -0.219 4.120 4.340 -0.002 0.000 0.202 776 Q C 2.268 178.010 176.000 -0.430 0.000 0.978 776 Q CA 1.618 56.947 55.803 -0.791 0.000 0.844 776 Q CB -0.171 27.824 28.738 -1.238 0.000 0.898 776 Q HN 0.489 nan 8.270 nan 0.000 0.426 777 R N 0.086 120.342 120.500 -0.406 0.000 2.075 777 R HA -0.107 4.232 4.340 -0.002 0.000 0.232 777 R C 2.178 178.322 176.300 -0.259 0.000 1.126 777 R CA 1.468 57.366 56.100 -0.335 0.000 0.963 777 R CB -0.223 29.820 30.300 -0.429 0.000 0.858 777 R HN 0.355 nan 8.270 nan 0.000 0.435 778 I N 0.760 121.192 120.570 -0.230 0.000 2.252 778 I HA -0.176 3.993 4.170 -0.002 0.000 0.245 778 I C 2.552 178.517 176.117 -0.253 0.000 1.102 778 I CA 1.102 62.303 61.300 -0.166 0.000 1.385 778 I CB -0.376 37.576 38.000 -0.079 0.000 1.064 778 I HN 0.275 nan 8.210 nan 0.000 0.414 779 A N 0.473 123.153 122.820 -0.233 0.000 1.972 779 A HA -0.221 4.098 4.320 -0.002 0.000 0.219 779 A C 2.201 179.617 177.584 -0.280 0.000 1.169 779 A CA 1.607 53.496 52.037 -0.247 0.000 0.635 779 A CB -0.529 18.478 19.000 0.012 0.000 0.810 779 A HN 0.448 nan 8.150 nan 0.000 0.446 780 E N -0.219 119.853 120.200 -0.214 0.000 2.106 780 E HA -0.127 4.222 4.350 -0.002 0.000 0.192 780 E C 1.917 178.374 176.600 -0.238 0.000 0.984 780 E CA 1.004 57.288 56.400 -0.193 0.000 0.806 780 E CB -0.261 29.353 29.700 -0.144 0.000 0.750 780 E HN 0.660 nan 8.360 nan 0.000 0.458 781 L N 0.522 121.604 121.223 -0.236 0.000 2.017 781 L HA -0.180 4.158 4.340 -0.002 0.000 0.208 781 L C 2.493 179.150 176.870 -0.355 0.000 1.073 781 L CA 0.837 55.552 54.840 -0.208 0.000 0.745 781 L CB -0.563 41.440 42.059 -0.093 0.000 0.894 781 L HN 0.062 nan 8.230 nan 0.000 0.432 782 V N 0.101 119.646 119.914 -0.616 0.000 2.343 782 V HA -0.260 3.859 4.120 -0.002 0.000 0.247 782 V C 2.808 178.333 176.094 -0.947 0.000 1.051 782 V CA 1.702 63.403 62.300 -0.998 0.000 1.036 782 V CB -1.174 29.811 31.823 -1.397 0.000 0.654 782 V HN 0.461 nan 8.190 nan 0.000 0.451 783 A N 0.208 122.575 122.820 -0.755 0.000 1.908 783 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 783 A C 2.415 179.546 177.584 -0.756 0.000 1.181 783 A CA 2.604 54.110 52.037 -0.886 0.000 0.627 783 A CB -1.089 17.471 19.000 -0.734 0.000 0.818 783 A HN 0.501 nan 8.150 nan 0.000 0.445 784 T N -0.610 113.706 114.554 -0.396 0.000 2.684 784 T HA -0.171 4.178 4.350 -0.002 0.000 0.267 784 T C 1.875 176.516 174.700 -0.098 0.000 1.036 784 T CA 1.625 63.629 62.100 -0.161 0.000 1.148 784 T CB -0.227 68.585 68.868 -0.095 0.000 0.863 784 T HN 0.717 nan 8.240 nan 0.000 0.436 785 E N -0.128 119.977 120.200 -0.158 0.000 2.051 785 E HA -0.135 4.214 4.350 -0.002 0.000 0.192 785 E C 1.880 178.552 176.600 0.121 0.000 0.991 785 E CA 1.057 57.439 56.400 -0.029 0.000 0.799 785 E CB -0.119 29.545 29.700 -0.060 0.000 0.748 785 E HN 0.361 nan 8.360 nan 0.000 0.449 786 F N 0.051 119.895 119.950 -0.177 0.000 2.134 786 F HA -0.141 4.385 4.527 -0.002 0.000 0.299 786 F C 2.134 177.967 175.800 0.054 0.000 1.097 786 F CA 0.765 58.695 58.000 -0.116 0.000 1.264 786 F CB -0.896 37.965 39.000 -0.232 0.000 1.001 786 F HN 0.123 nan 8.300 nan 0.000 0.479 787 F N 0.430 120.461 119.950 0.136 0.000 2.234 787 F HA -0.136 4.390 4.527 -0.002 0.000 0.299 787 F C 2.316 178.140 175.800 0.039 0.000 1.087 787 F CA 0.922 58.961 58.000 0.064 0.000 1.340 787 F CB -1.484 37.538 39.000 0.036 0.000 1.031 787 F HN 0.053 nan 8.300 nan 0.000 0.500 788 D N -0.061 120.462 120.400 0.205 0.000 2.097 788 D HA -0.222 4.417 4.640 -0.002 0.000 0.195 788 D C 2.246 178.577 176.300 0.052 0.000 0.989 788 D CA 1.369 55.432 54.000 0.105 0.000 0.827 788 D CB -0.203 40.637 40.800 0.067 0.000 0.966 788 D HN 0.339 nan 8.370 nan 0.000 0.456 789 Q N -0.458 119.360 119.800 0.031 0.000 2.096 789 Q HA -0.125 4.214 4.340 -0.002 0.000 0.204 789 Q C 2.194 178.203 176.000 0.015 0.000 0.982 789 Q CA 1.909 57.655 55.803 -0.094 0.000 0.850 789 Q CB -0.549 28.122 28.738 -0.111 0.000 0.901 789 Q HN 0.386 nan 8.270 nan 0.000 0.422 790 G N 0.525 109.383 108.800 0.097 0.000 2.422 790 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.218 790 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.218 790 G C 0.945 175.897 174.900 0.086 0.000 1.146 790 G CA 1.021 46.183 45.100 0.103 0.000 0.769 790 G HN 0.396 nan 8.290 nan 0.000 0.547 791 D N 0.586 121.033 120.400 0.078 0.000 2.117 791 D HA -0.066 4.573 4.640 -0.002 0.000 0.197 791 D C 2.683 179.031 176.300 0.080 0.000 0.987 791 D CA 0.660 54.698 54.000 0.062 0.000 0.829 791 D CB -0.223 40.611 40.800 0.056 0.000 0.961 791 D HN 0.296 nan 8.370 nan 0.000 0.460 792 R N 0.632 121.186 120.500 0.091 0.000 2.092 792 R HA -0.048 4.291 4.340 -0.002 0.000 0.231 792 R C 2.174 178.629 176.300 0.259 0.000 1.119 792 R CA 0.769 56.963 56.100 0.157 0.000 0.970 792 R CB -0.126 30.244 30.300 0.117 0.000 0.864 792 R HN 0.343 nan 8.270 nan 0.000 0.440 793 E N 0.478 120.844 120.200 0.276 0.000 2.110 793 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 793 E C 2.087 178.757 176.600 0.116 0.000 0.988 793 E CA 0.914 57.455 56.400 0.236 0.000 0.804 793 E CB 0.014 29.837 29.700 0.206 0.000 0.745 793 E HN 0.286 nan 8.360 nan 0.000 0.458 794 R N 0.840 121.394 120.500 0.089 0.000 2.081 794 R HA -0.092 4.247 4.340 -0.002 0.000 0.235 794 R C 2.293 178.623 176.300 0.049 0.000 1.131 794 R CA 1.130 57.262 56.100 0.053 0.000 0.960 794 R CB -0.077 30.246 30.300 0.038 0.000 0.856 794 R HN 0.042 nan 8.270 nan 0.000 0.436 795 K N 0.470 120.908 120.400 0.064 0.000 2.076 795 K HA -0.097 4.222 4.320 -0.002 0.000 0.204 795 K C 1.924 178.553 176.600 0.049 0.000 1.051 795 K CA 1.192 57.511 56.287 0.053 0.000 0.949 795 K CB 0.115 32.652 32.500 0.061 0.000 0.726 795 K HN 0.275 nan 8.250 nan 0.000 0.443 796 E N 0.268 120.510 120.200 0.069 0.000 2.190 796 E HA 0.018 4.367 4.350 -0.002 0.000 0.191 796 E C 1.669 178.264 176.600 -0.007 0.000 0.978 796 E CA 0.530 56.953 56.400 0.039 0.000 0.839 796 E CB 0.334 30.074 29.700 0.067 0.000 0.787 796 E HN 0.159 nan 8.360 nan 0.000 0.473 797 L N 0.284 121.506 121.223 -0.001 0.000 2.701 797 L HA 0.175 4.514 4.340 -0.002 0.000 0.238 797 L C -0.099 176.766 176.870 -0.008 0.000 1.106 797 L CA -0.168 54.656 54.840 -0.027 0.000 0.898 797 L CB 0.175 42.207 42.059 -0.044 0.000 1.188 797 L HN 0.038 nan 8.230 nan 0.000 0.508 798 N N 1.889 120.594 118.700 0.009 0.000 2.735 798 N HA -0.186 4.553 4.740 -0.002 0.000 0.248 798 N C -0.303 175.211 175.510 0.007 0.000 1.083 798 N CA 1.156 54.211 53.050 0.008 0.000 0.703 798 N CB -1.637 36.851 38.487 0.001 0.000 1.005 798 N HN 0.528 nan 8.380 nan 0.000 0.550 799 I N -3.433 117.146 120.570 0.014 0.000 2.785 799 I HA 0.536 4.705 4.170 -0.002 0.000 0.302 799 I C 0.241 176.369 176.117 0.019 0.000 1.069 799 I CA -1.157 60.150 61.300 0.012 0.000 1.045 799 I CB 2.091 40.097 38.000 0.010 0.000 1.236 799 I HN -0.142 nan 8.210 nan 0.000 0.429 800 E N 4.779 124.987 120.200 0.012 0.000 2.316 800 E HA 0.374 4.722 4.350 -0.002 0.000 0.275 800 E C -2.324 174.286 176.600 0.018 0.000 1.029 800 E CA -1.540 54.866 56.400 0.010 0.000 0.871 800 E CB 0.699 30.400 29.700 0.003 0.000 1.022 800 E HN 0.433 nan 8.360 nan 0.000 0.418 801 P HA 0.033 nan 4.420 nan 0.000 0.272 801 P C -0.662 176.651 177.300 0.022 0.000 1.230 801 P CA -0.417 62.703 63.100 0.033 0.000 0.788 801 P CB 0.455 32.182 31.700 0.046 0.000 0.949 802 T N -1.829 112.738 114.554 0.022 0.000 2.795 802 T HA 0.021 4.370 4.350 -0.002 0.000 0.314 802 T C 0.828 175.546 174.700 0.030 0.000 1.069 802 T CA -0.197 61.914 62.100 0.017 0.000 1.071 802 T CB 0.104 68.975 68.868 0.006 0.000 0.988 802 T HN 0.241 nan 8.240 nan 0.000 0.543 803 D N 0.114 120.533 120.400 0.031 0.000 2.133 803 D HA -0.097 4.542 4.640 -0.002 0.000 0.195 803 D C 1.893 178.259 176.300 0.109 0.000 0.997 803 D CA 0.773 54.803 54.000 0.049 0.000 0.840 803 D CB -0.412 40.411 40.800 0.040 0.000 0.947 803 D HN 0.458 nan 8.370 nan 0.000 0.452 804 L N -0.173 121.101 121.223 0.085 0.000 2.187 804 L HA -0.072 4.267 4.340 -0.002 0.000 0.213 804 L C 1.772 178.786 176.870 0.240 0.000 1.100 804 L CA 1.527 56.436 54.840 0.115 0.000 0.765 804 L CB -0.172 41.876 42.059 -0.019 0.000 0.904 804 L HN 0.020 nan 8.230 nan 0.000 0.437 805 M N -1.527 118.190 119.600 0.196 0.000 2.405 805 M HA 0.176 4.655 4.480 -0.002 0.000 0.292 805 M C 0.012 176.487 176.300 0.290 0.000 1.111 805 M CA -0.081 55.395 55.300 0.292 0.000 0.979 805 M CB 0.174 32.822 32.600 0.080 0.000 1.426 805 M HN 0.088 nan 8.290 nan 0.000 0.509 806 N N 1.807 120.586 118.700 0.131 0.000 2.609 806 N HA 0.150 4.889 4.740 -0.002 0.000 0.234 806 N C 0.938 176.076 175.510 -0.619 0.000 1.001 806 N CA -0.134 52.828 53.050 -0.146 0.000 0.926 806 N CB 0.631 39.077 38.487 -0.069 0.000 1.130 806 N HN 0.327 nan 8.380 nan 0.000 0.510 807 R N 2.098 122.007 120.500 -0.984 0.000 2.127 807 R HA -0.156 4.183 4.340 -0.002 0.000 0.238 807 R C 1.211 177.172 176.300 -0.564 0.000 1.134 807 R CA 1.444 56.770 56.100 -1.290 0.000 0.975 807 R CB -0.152 29.713 30.300 -0.724 0.000 0.865 807 R HN 0.512 nan 8.270 nan 0.000 0.447 808 E N 1.403 121.406 120.200 -0.328 0.000 2.204 808 E HA -0.126 4.223 4.350 -0.002 0.000 0.195 808 E C 0.599 177.113 176.600 -0.143 0.000 0.990 808 E CA 1.072 57.366 56.400 -0.177 0.000 0.821 808 E CB 0.214 29.848 29.700 -0.111 0.000 0.750 808 E HN 0.387 nan 8.360 nan 0.000 0.477 809 K N 0.214 120.513 120.400 -0.169 0.000 2.699 809 K HA 0.107 4.426 4.320 -0.002 0.000 0.210 809 K C 0.828 177.391 176.600 -0.061 0.000 1.076 809 K CA -0.198 56.036 56.287 -0.088 0.000 1.109 809 K CB 0.498 32.970 32.500 -0.047 0.000 0.862 809 K HN -0.046 nan 8.250 nan 0.000 0.470 810 K N 1.646 121.981 120.400 -0.109 0.000 2.360 810 K HA -0.163 4.155 4.320 -0.002 0.000 0.201 810 K C 1.139 177.794 176.600 0.093 0.000 1.046 810 K CA 1.593 57.905 56.287 0.042 0.000 0.945 810 K CB 0.004 32.533 32.500 0.048 0.000 0.750 810 K HN 0.358 nan 8.250 nan 0.000 0.464 811 N N 0.133 118.862 118.700 0.048 0.000 2.348 811 N HA -0.159 4.580 4.740 -0.002 0.000 0.185 811 N C 1.016 176.566 175.510 0.066 0.000 1.019 811 N CA 0.843 53.929 53.050 0.059 0.000 0.880 811 N CB 0.076 38.586 38.487 0.037 0.000 0.965 811 N HN -0.022 nan 8.380 nan 0.000 0.437 812 K N 0.384 120.820 120.400 0.060 0.000 2.487 812 K HA 0.136 4.455 4.320 -0.002 0.000 0.192 812 K C 1.542 178.166 176.600 0.039 0.000 1.027 812 K CA 0.053 56.371 56.287 0.051 0.000 1.054 812 K CB -0.093 32.434 32.500 0.045 0.000 0.824 812 K HN 0.415 nan 8.250 nan 0.000 0.510 813 I N 1.721 122.324 120.570 0.056 0.000 2.091 813 I HA -0.263 3.906 4.170 -0.002 0.000 0.239 813 I C -0.806 175.220 176.117 -0.153 0.000 1.061 813 I CA 1.608 62.889 61.300 -0.032 0.000 1.317 813 I CB -1.297 36.714 38.000 0.018 0.000 1.031 813 I HN 0.060 nan 8.210 nan 0.000 0.401 814 P HA -0.194 nan 4.420 nan 0.000 0.215 814 P C 1.824 179.122 177.300 -0.005 0.000 1.157 814 P CA 2.221 65.370 63.100 0.082 0.000 0.874 814 P CB -0.152 31.731 31.700 0.306 0.000 0.790 815 S N -1.558 114.155 115.700 0.021 0.000 2.383 815 S HA -0.144 4.325 4.470 -0.002 0.000 0.227 815 S C 1.979 176.570 174.600 -0.015 0.000 1.026 815 S CA 1.250 59.463 58.200 0.020 0.000 0.981 815 S CB -1.394 61.827 63.200 0.034 0.000 0.818 815 S HN 0.039 nan 8.310 nan 0.000 0.472 816 M N 0.792 120.361 119.600 -0.052 0.000 2.175 816 M HA -0.050 4.429 4.480 -0.002 0.000 0.264 816 M C 2.670 178.910 176.300 -0.101 0.000 1.063 816 M CA 1.179 56.447 55.300 -0.053 0.000 1.119 816 M CB -0.418 32.152 32.600 -0.051 0.000 1.377 816 M HN 0.321 nan 8.290 nan 0.000 0.415 817 Q N -0.025 119.594 119.800 -0.301 0.000 2.050 817 Q HA -0.116 4.223 4.340 -0.002 0.000 0.202 817 Q C 2.318 178.235 176.000 -0.139 0.000 0.980 817 Q CA 1.451 56.986 55.803 -0.446 0.000 0.840 817 Q CB -0.716 27.178 28.738 -1.406 0.000 0.898 817 Q HN 0.399 nan 8.270 nan 0.000 0.424 818 V N 0.706 120.580 119.914 -0.067 0.000 2.287 818 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 818 V C 2.372 178.505 176.094 0.065 0.000 1.053 818 V CA 2.048 64.384 62.300 0.059 0.000 1.027 818 V CB -1.295 30.579 31.823 0.086 0.000 0.646 818 V HN 0.471 nan 8.190 nan 0.000 0.447 819 G N -1.044 107.792 108.800 0.060 0.000 2.418 819 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.217 819 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.217 819 G C 1.545 176.518 174.900 0.121 0.000 1.158 819 G CA 1.004 46.151 45.100 0.078 0.000 0.771 819 G HN 0.485 nan 8.290 nan 0.000 0.545 820 F N 1.374 121.315 119.950 -0.014 0.000 2.113 820 F HA 0.055 4.581 4.527 -0.001 0.000 0.297 820 F C 2.459 178.282 175.800 0.038 0.000 1.103 820 F CA 0.943 58.948 58.000 0.009 0.000 1.248 820 F CB -0.218 38.766 39.000 -0.027 0.000 0.999 820 F HN 0.100 nan 8.300 nan 0.000 0.475 821 I N 0.215 120.785 120.570 0.000 0.000 2.179 821 I HA -0.314 3.855 4.170 -0.002 0.000 0.242 821 I C 2.045 178.122 176.117 -0.067 0.000 1.088 821 I CA 1.674 62.940 61.300 -0.056 0.000 1.357 821 I CB -0.578 37.477 38.000 0.092 0.000 1.051 821 I HN 0.079 nan 8.210 nan 0.000 0.409 822 D N 0.809 121.201 120.400 -0.013 0.000 2.117 822 D HA -0.107 4.532 4.640 -0.002 0.000 0.198 822 D C 2.194 178.481 176.300 -0.021 0.000 0.982 822 D CA 1.587 55.583 54.000 -0.005 0.000 0.828 822 D CB -0.112 40.699 40.800 0.018 0.000 0.967 822 D HN 0.351 nan 8.370 nan 0.000 0.464 823 A N -0.080 122.724 122.820 -0.026 0.000 1.975 823 A HA -0.000 4.319 4.320 -0.002 0.000 0.215 823 A C 1.974 179.558 177.584 0.001 0.000 1.170 823 A CA 0.729 52.768 52.037 0.003 0.000 0.656 823 A CB 0.095 19.119 19.000 0.040 0.000 0.821 823 A HN 0.114 nan 8.150 nan 0.000 0.449 824 I N -1.809 118.683 120.570 -0.129 0.000 3.812 824 I HA 0.005 4.174 4.170 -0.002 0.000 0.292 824 I C 1.938 177.966 176.117 -0.148 0.000 1.206 824 I CA 0.750 61.989 61.300 -0.103 0.000 1.370 824 I CB -0.722 37.009 38.000 -0.449 0.000 1.328 824 I HN 0.322 nan 8.210 nan 0.000 0.453 825 C N 0.501 119.628 119.300 -0.289 0.000 2.541 825 C HA 0.089 4.548 4.460 -0.002 0.000 0.284 825 C C 2.596 177.571 174.990 -0.025 0.000 1.341 825 C CA -0.096 58.813 59.018 -0.183 0.000 1.732 825 C CB -0.587 27.107 27.740 -0.078 0.000 2.126 825 C HN 0.316 nan 8.230 nan 0.000 0.505 826 L N 1.345 122.575 121.223 0.011 0.000 2.012 826 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 826 L C 2.559 179.420 176.870 -0.015 0.000 1.073 826 L CA 1.830 56.695 54.840 0.042 0.000 0.748 826 L CB -1.358 40.706 42.059 0.008 0.000 0.891 826 L HN 0.449 nan 8.230 nan 0.000 0.431 827 Q N -1.537 118.217 119.800 -0.078 0.000 2.170 827 Q HA -0.218 4.121 4.340 -0.002 0.000 0.203 827 Q C 2.127 178.019 176.000 -0.181 0.000 0.976 827 Q CA 1.152 56.802 55.803 -0.256 0.000 0.858 827 Q CB -0.241 28.238 28.738 -0.432 0.000 0.907 827 Q HN 0.336 nan 8.270 nan 0.000 0.433 828 L N -0.590 120.654 121.223 0.034 0.000 2.027 828 L HA -0.155 4.184 4.340 -0.002 0.000 0.206 828 L C 1.726 178.556 176.870 -0.067 0.000 1.074 828 L CA 1.784 56.682 54.840 0.097 0.000 0.745 828 L CB -0.552 41.416 42.059 -0.153 0.000 0.898 828 L HN 0.182 nan 8.230 nan 0.000 0.433 829 Y N -0.061 120.258 120.300 0.031 0.000 2.293 829 Y HA -0.166 4.382 4.550 -0.002 0.000 0.291 829 Y C 2.491 178.374 175.900 -0.029 0.000 1.137 829 Y CA 1.205 59.291 58.100 -0.023 0.000 1.202 829 Y CB -0.180 38.225 38.460 -0.090 0.000 0.990 829 Y HN 0.319 nan 8.280 nan 0.000 0.537 830 E N 0.240 120.483 120.200 0.071 0.000 2.051 830 E HA -0.221 4.128 4.350 -0.002 0.000 0.192 830 E C 2.439 179.033 176.600 -0.009 0.000 0.991 830 E CA 1.005 57.389 56.400 -0.025 0.000 0.799 830 E CB -0.259 29.405 29.700 -0.061 0.000 0.748 830 E HN 0.463 nan 8.360 nan 0.000 0.449 831 A N 1.115 123.977 122.820 0.070 0.000 1.902 831 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 831 A C 2.164 179.869 177.584 0.201 0.000 1.181 831 A CA 1.061 53.185 52.037 0.146 0.000 0.623 831 A CB -0.540 18.599 19.000 0.231 0.000 0.818 831 A HN 0.232 nan 8.150 nan 0.000 0.443 832 L N -0.174 121.199 121.223 0.250 0.000 2.083 832 L HA -0.111 4.227 4.340 -0.002 0.000 0.209 832 L C 2.388 179.373 176.870 0.192 0.000 1.083 832 L CA 2.742 57.751 54.840 0.282 0.000 0.752 832 L CB -0.977 41.232 42.059 0.249 0.000 0.899 832 L HN 0.359 nan 8.230 nan 0.000 0.433 833 T N -1.471 113.144 114.554 0.103 0.000 2.867 833 T HA -0.153 4.196 4.350 -0.002 0.000 0.268 833 T C 1.746 176.448 174.700 0.004 0.000 1.057 833 T CA 1.298 63.427 62.100 0.048 0.000 1.136 833 T CB -0.418 68.466 68.868 0.028 0.000 0.874 833 T HN 0.443 nan 8.240 nan 0.000 0.466 834 H N 0.449 119.547 119.070 0.047 0.000 2.353 834 H HA 0.011 4.565 4.556 -0.002 0.000 0.300 834 H C 2.464 177.800 175.328 0.013 0.000 1.090 834 H CA 1.025 57.072 56.048 -0.002 0.000 1.327 834 H CB -0.557 29.161 29.762 -0.073 0.000 1.383 834 H HN 0.208 nan 8.280 nan 0.000 0.508 835 V N -0.247 119.757 119.914 0.151 0.000 2.358 835 V HA -0.099 4.020 4.120 -0.002 0.000 0.246 835 V C 1.078 177.242 176.094 0.117 0.000 1.047 835 V CA 1.352 63.724 62.300 0.120 0.000 1.035 835 V CB -0.122 31.776 31.823 0.125 0.000 0.658 835 V HN 0.194 nan 8.190 nan 0.000 0.452 836 S N -1.058 114.722 115.700 0.134 0.000 2.750 836 S HA 0.231 4.700 4.470 -0.002 0.000 0.276 836 S C 0.803 175.470 174.600 0.112 0.000 1.165 836 S CA -0.424 57.847 58.200 0.119 0.000 1.047 836 S CB 1.386 64.671 63.200 0.141 0.000 1.056 836 S HN 0.642 nan 8.310 nan 0.000 0.481 837 E N 2.564 122.815 120.200 0.084 0.000 2.209 837 E HA -0.181 4.168 4.350 -0.002 0.000 0.196 837 E C 0.318 176.989 176.600 0.119 0.000 0.993 837 E CA 1.323 57.766 56.400 0.071 0.000 0.819 837 E CB -0.190 29.523 29.700 0.022 0.000 0.745 837 E HN 0.674 nan 8.360 nan 0.000 0.477 838 D N 0.315 120.794 120.400 0.130 0.000 2.371 838 D HA -0.052 4.587 4.640 -0.002 0.000 0.221 838 D C 0.998 177.436 176.300 0.229 0.000 0.986 838 D CA 0.596 54.702 54.000 0.176 0.000 0.899 838 D CB 0.030 40.922 40.800 0.154 0.000 0.902 838 D HN 0.333 nan 8.370 nan 0.000 0.530 839 C N 0.559 119.955 119.300 0.159 0.000 2.626 839 C HA 0.022 4.481 4.460 -0.002 0.000 0.266 839 C C 2.155 177.078 174.990 -0.112 0.000 1.317 839 C CA -0.762 58.260 59.018 0.007 0.000 1.716 839 C CB -1.783 25.998 27.740 0.069 0.000 1.819 839 C HN 0.275 nan 8.230 nan 0.000 0.578 840 F N 3.733 123.618 119.950 -0.108 0.000 2.115 840 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 840 F C -0.715 174.974 175.800 -0.186 0.000 1.092 840 F CA 1.789 59.715 58.000 -0.123 0.000 1.245 840 F CB -1.539 37.419 39.000 -0.070 0.000 0.995 840 F HN 0.182 nan 8.300 nan 0.000 0.481 841 P HA -0.191 nan 4.420 nan 0.000 0.218 841 P C 2.034 178.961 177.300 -0.621 0.000 1.146 841 P CA 1.590 64.398 63.100 -0.487 0.000 0.813 841 P CB -0.169 31.435 31.700 -0.160 0.000 0.778 842 L N -1.650 119.117 121.223 -0.761 0.000 2.027 842 L HA -0.165 4.174 4.340 -0.002 0.000 0.206 842 L C 2.345 178.780 176.870 -0.725 0.000 1.074 842 L CA 1.063 55.446 54.840 -0.762 0.000 0.745 842 L CB -1.029 40.573 42.059 -0.761 0.000 0.898 842 L HN 0.016 nan 8.230 nan 0.000 0.433 843 L N 0.103 120.984 121.223 -0.570 0.000 2.046 843 L HA -0.228 4.111 4.340 -0.002 0.000 0.208 843 L C 2.109 178.683 176.870 -0.494 0.000 1.077 843 L CA 1.916 56.512 54.840 -0.406 0.000 0.747 843 L CB -0.726 41.183 42.059 -0.249 0.000 0.896 843 L HN 0.201 nan 8.230 nan 0.000 0.432 844 D N -0.697 119.205 120.400 -0.829 0.000 2.123 844 D HA -0.149 4.490 4.640 -0.002 0.000 0.196 844 D C 2.122 178.217 176.300 -0.341 0.000 0.992 844 D CA 1.452 55.061 54.000 -0.651 0.000 0.833 844 D CB -0.407 39.882 40.800 -0.852 0.000 0.954 844 D HN 0.441 nan 8.370 nan 0.000 0.455 845 G N -0.206 108.388 108.800 -0.343 0.000 2.408 845 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.217 845 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.217 845 G C 2.071 176.878 174.900 -0.154 0.000 1.150 845 G CA 0.976 45.951 45.100 -0.208 0.000 0.776 845 G HN 0.462 nan 8.290 nan 0.000 0.542 846 C N 0.520 119.687 119.300 -0.223 0.000 2.432 846 C HA 0.041 4.500 4.460 -0.002 0.000 0.277 846 C C 3.032 178.006 174.990 -0.027 0.000 1.249 846 C CA 1.137 60.086 59.018 -0.115 0.000 1.725 846 C CB -0.864 26.791 27.740 -0.141 0.000 2.028 846 C HN 0.497 nan 8.230 nan 0.000 0.477 847 R N 0.385 120.845 120.500 -0.068 0.000 2.096 847 R HA -0.110 4.229 4.340 -0.002 0.000 0.235 847 R C 2.379 178.669 176.300 -0.017 0.000 1.127 847 R CA 1.548 57.631 56.100 -0.029 0.000 0.968 847 R CB -0.263 30.011 30.300 -0.044 0.000 0.861 847 R HN 0.596 nan 8.270 nan 0.000 0.440 848 K N 0.143 120.519 120.400 -0.040 0.000 2.057 848 K HA -0.066 4.253 4.320 -0.002 0.000 0.206 848 K C 1.784 178.372 176.600 -0.020 0.000 1.050 848 K CA 1.142 57.404 56.287 -0.042 0.000 0.935 848 K CB -0.054 32.418 32.500 -0.048 0.000 0.715 848 K HN 0.133 nan 8.250 nan 0.000 0.439 849 N N 0.806 119.544 118.700 0.064 0.000 2.188 849 N HA -0.150 4.589 4.740 -0.002 0.000 0.184 849 N C 1.680 177.331 175.510 0.236 0.000 1.018 849 N CA 0.766 53.929 53.050 0.189 0.000 0.858 849 N CB -0.121 38.549 38.487 0.306 0.000 0.989 849 N HN 0.172 nan 8.380 nan 0.000 0.426 850 R N 1.425 122.039 120.500 0.190 0.000 2.083 850 R HA -0.103 4.236 4.340 -0.002 0.000 0.237 850 R C 1.804 178.175 176.300 0.119 0.000 1.137 850 R CA 1.400 57.617 56.100 0.195 0.000 0.951 850 R CB -0.068 30.301 30.300 0.115 0.000 0.851 850 R HN 0.395 nan 8.270 nan 0.000 0.434 851 Q N -0.146 119.664 119.800 0.016 0.000 2.084 851 Q HA -0.137 4.202 4.340 -0.002 0.000 0.202 851 Q C 2.177 178.092 176.000 -0.140 0.000 0.978 851 Q CA 1.320 57.092 55.803 -0.052 0.000 0.844 851 Q CB 0.020 28.709 28.738 -0.083 0.000 0.898 851 Q HN 0.185 nan 8.270 nan 0.000 0.426 852 K N -0.114 120.114 120.400 -0.287 0.000 2.057 852 K HA -0.143 4.176 4.320 -0.002 0.000 0.206 852 K C 1.724 178.041 176.600 -0.471 0.000 1.050 852 K CA 1.064 56.949 56.287 -0.670 0.000 0.935 852 K CB -0.270 31.355 32.500 -1.458 0.000 0.715 852 K HN 0.355 nan 8.250 nan 0.000 0.439 853 W N 1.656 122.878 121.300 -0.129 0.000 2.388 853 W HA -0.181 4.478 4.660 -0.002 0.000 0.294 853 W C 2.580 179.101 176.519 0.003 0.000 1.212 853 W CA 0.646 58.017 57.345 0.044 0.000 1.271 853 W CB -0.177 29.370 29.460 0.146 0.000 1.126 853 W HN 0.191 nan 8.180 nan 0.000 0.535 854 Q N 0.948 120.872 119.800 0.207 0.000 2.167 854 Q HA -0.116 4.223 4.340 -0.002 0.000 0.202 854 Q C 2.090 178.123 176.000 0.055 0.000 0.970 854 Q CA 2.135 58.009 55.803 0.118 0.000 0.855 854 Q CB -0.637 28.147 28.738 0.075 0.000 0.911 854 Q HN 0.167 nan 8.270 nan 0.000 0.438 855 A N 0.012 122.825 122.820 -0.012 0.000 1.972 855 A HA -0.101 4.218 4.320 -0.002 0.000 0.219 855 A C 2.014 179.591 177.584 -0.011 0.000 1.169 855 A CA 1.306 53.315 52.037 -0.046 0.000 0.635 855 A CB -0.580 18.344 19.000 -0.127 0.000 0.810 855 A HN 0.456 nan 8.150 nan 0.000 0.446 856 L N -1.219 120.022 121.223 0.030 0.000 2.095 856 L HA -0.088 4.251 4.340 -0.002 0.000 0.204 856 L C 3.029 179.968 176.870 0.115 0.000 1.080 856 L CA 0.937 55.831 54.840 0.091 0.000 0.759 856 L CB -0.525 41.647 42.059 0.187 0.000 0.914 856 L HN 0.414 nan 8.230 nan 0.000 0.439 857 A N -0.168 122.735 122.820 0.137 0.000 1.968 857 A HA -0.134 4.184 4.320 -0.002 0.000 0.217 857 A C 1.354 178.981 177.584 0.071 0.000 1.169 857 A CA 0.711 52.816 52.037 0.113 0.000 0.638 857 A CB -0.346 18.725 19.000 0.118 0.000 0.812 857 A HN 0.517 nan 8.150 nan 0.000 0.446 858 E N 0.000 120.233 120.200 0.055 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 29.716 29.700 0.026 0.000 0.812 858 E HN 0.000 nan 8.360 nan 0.000 0.440