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 2b49_1_A DATA FIRST_RESID 646 DATA SEQUENCE VLIQFEQLYR KKPGLAITFA KLPQNLDKNR YKDVLPYDTT RVLLQGNEDY DATA SEQUENCE INASYVNMEI PAANLVNKYI ATQGPLPHTC AQFWQVVWDQ KLSLIVMLTT DATA SEQUENCE LTERGRTKCH QYWPDPPDVM NHGGFHIQCQ SEDCTIAYVS REMLVTNTQT DATA SEQUENCE GEEHTVTHLQ YVAWPDHGVP DDSSDFLEFV NYVRSLRVDS EPVLVHCSAG DATA SEQUENCE IGRTGVLVTM ETAMCLTERN LPIYPLDIVR KMRDQRAMMV QTSSQYKFVC DATA SEQUENCE EAILRVYEE 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 646 V HA 0.000 nan 4.120 nan 0.000 0.244 646 V C 0.000 176.252 176.094 0.263 0.000 1.182 646 V CA 0.000 62.404 62.300 0.173 0.000 1.235 646 V CB 0.000 31.886 31.823 0.104 0.000 1.184 647 L N 0.371 121.718 121.223 0.206 0.000 2.622 647 L HA 0.264 4.560 4.340 -0.072 0.000 0.233 647 L C 1.865 178.851 176.870 0.193 0.000 1.156 647 L CA 2.029 57.010 54.840 0.234 0.000 0.866 647 L CB -1.156 40.995 42.059 0.154 0.000 0.980 647 L HN 0.452 nan 8.230 nan 0.000 0.448 648 I N -1.813 118.841 120.570 0.140 0.000 3.172 648 I HA -0.052 4.074 4.170 -0.072 0.000 0.278 648 I C 2.408 178.563 176.117 0.064 0.000 1.174 648 I CA 0.713 62.067 61.300 0.091 0.000 1.445 648 I CB -0.805 37.232 38.000 0.062 0.000 1.175 648 I HN 0.491 nan 8.210 nan 0.000 0.447 649 Q N 0.278 120.121 119.800 0.072 0.000 2.187 649 Q HA -0.133 4.164 4.340 -0.072 0.000 0.199 649 Q C 2.128 178.112 176.000 -0.027 0.000 0.957 649 Q CA 1.173 56.991 55.803 0.024 0.000 0.857 649 Q CB -0.221 28.543 28.738 0.043 0.000 0.929 649 Q HN 0.387 nan 8.270 nan 0.000 0.453 650 F N 2.502 122.335 119.950 -0.194 0.000 2.091 650 F HA -0.229 4.255 4.527 -0.071 0.000 0.299 650 F C 1.781 177.433 175.800 -0.247 0.000 1.103 650 F CA 1.711 59.469 58.000 -0.402 0.000 1.228 650 F CB -0.010 38.511 39.000 -0.798 0.000 0.984 650 F HN 0.008 nan 8.300 nan 0.000 0.477 651 E N -0.516 119.560 120.200 -0.207 0.000 2.204 651 E HA -0.190 4.117 4.350 -0.072 0.000 0.194 651 E C 1.975 178.440 176.600 -0.225 0.000 0.989 651 E CA 0.882 57.127 56.400 -0.258 0.000 0.824 651 E CB -0.295 29.383 29.700 -0.038 0.000 0.756 651 E HN 0.567 nan 8.360 nan 0.000 0.477 652 Q N 0.422 120.125 119.800 -0.162 0.000 2.245 652 Q HA 0.023 4.320 4.340 -0.072 0.000 0.201 652 Q C 1.130 177.038 176.000 -0.155 0.000 0.955 652 Q CA 0.130 55.862 55.803 -0.118 0.000 0.870 652 Q CB -0.389 28.310 28.738 -0.066 0.000 0.945 652 Q HN 0.204 nan 8.270 nan 0.000 0.461 653 L N 2.326 123.399 121.223 -0.251 0.000 2.485 653 L HA -0.009 4.288 4.340 -0.072 0.000 0.275 653 L C -0.256 176.453 176.870 -0.269 0.000 1.207 653 L CA -0.448 54.201 54.840 -0.319 0.000 0.855 653 L CB 0.060 41.873 42.059 -0.409 0.000 1.114 653 L HN 0.112 nan 8.230 nan 0.000 0.485 654 Y N 2.879 123.118 120.300 -0.100 0.000 2.578 654 Y HA 0.403 4.910 4.550 -0.071 0.000 0.339 654 Y C 1.382 177.232 175.900 -0.082 0.000 1.231 654 Y CA -0.020 58.035 58.100 -0.075 0.000 1.461 654 Y CB -0.216 38.224 38.460 -0.033 0.000 1.323 654 Y HN 0.700 nan 8.280 nan 0.000 0.590 655 R N 3.201 123.798 120.500 0.162 0.000 2.066 655 R HA 0.159 4.456 4.340 -0.072 0.000 0.224 655 R C 0.396 176.819 176.300 0.206 0.000 1.122 655 R CA 1.401 57.558 56.100 0.094 0.000 0.974 655 R CB -0.824 29.488 30.300 0.021 0.000 0.871 655 R HN 0.781 nan 8.270 nan 0.000 0.435 656 K N 0.771 121.296 120.400 0.209 0.000 2.207 656 K HA 0.343 4.620 4.320 -0.072 0.000 0.255 656 K C -0.976 175.634 176.600 0.016 0.000 0.941 656 K CA -0.821 55.599 56.287 0.221 0.000 0.825 656 K CB 2.403 35.005 32.500 0.170 0.000 1.119 656 K HN 0.162 nan 8.250 nan 0.000 0.430 657 K N 3.248 123.612 120.400 -0.060 0.000 2.412 657 K HA 0.109 4.385 4.320 -0.072 0.000 0.284 657 K C -2.291 174.071 176.600 -0.397 0.000 1.046 657 K CA -1.494 54.457 56.287 -0.560 0.000 0.999 657 K CB 0.288 32.542 32.500 -0.410 0.000 0.941 657 K HN 0.214 nan 8.250 nan 0.000 0.474 658 P HA 0.010 nan 4.420 nan 0.000 0.266 658 P C 0.411 177.597 177.300 -0.189 0.000 1.195 658 P CA 0.586 63.544 63.100 -0.236 0.000 0.768 658 P CB 0.825 32.401 31.700 -0.207 0.000 0.838 659 G N 1.759 110.486 108.800 -0.121 0.000 2.268 659 G HA2 -0.226 3.691 3.960 -0.072 0.000 0.240 659 G HA3 -0.226 3.691 3.960 -0.072 0.000 0.240 659 G C -0.059 174.782 174.900 -0.099 0.000 1.010 659 G CA -0.399 44.642 45.100 -0.098 0.000 0.618 659 G HN 0.485 nan 8.290 nan 0.000 0.516 660 L N 1.889 123.024 121.223 -0.146 0.000 2.315 660 L HA 0.585 4.882 4.340 -0.072 0.000 0.283 660 L C 1.112 177.987 176.870 0.009 0.000 1.089 660 L CA -0.017 54.720 54.840 -0.171 0.000 0.833 660 L CB 1.161 42.885 42.059 -0.559 0.000 1.170 660 L HN 0.418 nan 8.230 nan 0.000 0.442 661 A N 6.172 129.018 122.820 0.043 0.000 2.388 661 A HA 0.593 4.870 4.320 -0.072 0.000 0.257 661 A C -0.168 177.519 177.584 0.173 0.000 1.095 661 A CA -0.242 51.846 52.037 0.085 0.000 0.791 661 A CB 0.207 19.241 19.000 0.056 0.000 1.029 661 A HN 0.716 nan 8.150 nan 0.000 0.489 662 I N 3.170 123.823 120.570 0.139 0.000 2.495 662 I HA 0.231 4.358 4.170 -0.072 0.000 0.277 662 I C 1.000 177.153 176.117 0.060 0.000 1.045 662 I CA -0.067 61.318 61.300 0.142 0.000 1.135 662 I CB 1.600 39.669 38.000 0.116 0.000 1.241 662 I HN 0.933 nan 8.210 nan 0.000 0.469 663 T N 0.766 115.345 114.554 0.040 0.000 3.174 663 T HA 0.142 4.449 4.350 -0.072 0.000 0.252 663 T C 1.404 176.004 174.700 -0.167 0.000 0.984 663 T CA 0.304 62.334 62.100 -0.117 0.000 1.113 663 T CB -0.286 68.431 68.868 -0.251 0.000 1.088 663 T HN 0.208 nan 8.240 nan 0.000 0.442 664 F N 2.891 122.838 119.950 -0.004 0.000 2.134 664 F HA 0.230 4.714 4.527 -0.072 0.000 0.299 664 F C 3.032 178.671 175.800 -0.268 0.000 1.097 664 F CA 1.138 59.102 58.000 -0.061 0.000 1.264 664 F CB -0.751 38.285 39.000 0.061 0.000 1.001 664 F HN 0.330 nan 8.300 nan 0.000 0.479 665 A N -0.238 122.575 122.820 -0.012 0.000 2.076 665 A HA -0.182 4.095 4.320 -0.072 0.000 0.220 665 A C 1.963 179.418 177.584 -0.216 0.000 1.160 665 A CA 1.499 53.394 52.037 -0.237 0.000 0.653 665 A CB -0.589 18.484 19.000 0.122 0.000 0.801 665 A HN 0.420 nan 8.150 nan 0.000 0.455 666 K N -0.774 119.547 120.400 -0.132 0.000 2.358 666 K HA 0.313 4.590 4.320 -0.072 0.000 0.197 666 K C -0.284 176.248 176.600 -0.114 0.000 1.025 666 K CA -0.317 55.911 56.287 -0.099 0.000 1.104 666 K CB 0.143 32.606 32.500 -0.062 0.000 0.855 666 K HN 0.380 nan 8.250 nan 0.000 0.531 667 L N 2.357 123.490 121.223 -0.150 0.000 2.514 667 L HA -0.011 4.285 4.340 -0.072 0.000 0.280 667 L C -1.489 175.324 176.870 -0.095 0.000 1.223 667 L CA -1.187 53.582 54.840 -0.120 0.000 0.864 667 L CB 0.273 42.267 42.059 -0.109 0.000 1.118 667 L HN -0.132 nan 8.230 nan 0.000 0.494 668 P HA -0.231 nan 4.420 nan 0.000 0.216 668 P C 1.232 178.513 177.300 -0.033 0.000 1.150 668 P CA 1.082 64.156 63.100 -0.043 0.000 0.843 668 P CB 0.008 31.689 31.700 -0.031 0.000 0.787 669 Q N -1.153 118.630 119.800 -0.027 0.000 2.291 669 Q HA -0.105 4.192 4.340 -0.072 0.000 0.205 669 Q C 0.954 176.952 176.000 -0.004 0.000 0.970 669 Q CA 1.377 57.178 55.803 -0.003 0.000 0.876 669 Q CB -1.027 27.719 28.738 0.014 0.000 0.935 669 Q HN 0.295 nan 8.270 nan 0.000 0.455 670 N N 0.416 119.072 118.700 -0.073 0.000 2.299 670 N HA 0.169 4.866 4.740 -0.072 0.000 0.187 670 N C 1.746 177.208 175.510 -0.080 0.000 1.099 670 N CA 0.077 53.043 53.050 -0.140 0.000 0.867 670 N CB 0.181 38.354 38.487 -0.523 0.000 0.974 670 N HN 0.211 nan 8.380 nan 0.000 0.477 671 L N 1.010 122.205 121.223 -0.046 0.000 2.046 671 L HA -0.192 4.105 4.340 -0.072 0.000 0.208 671 L C 1.564 178.459 176.870 0.042 0.000 1.077 671 L CA 1.454 56.285 54.840 -0.015 0.000 0.747 671 L CB -0.329 41.720 42.059 -0.016 0.000 0.896 671 L HN 0.154 nan 8.230 nan 0.000 0.432 672 D N -0.714 119.733 120.400 0.079 0.000 2.349 672 D HA -0.129 4.468 4.640 -0.072 0.000 0.224 672 D C 1.462 177.931 176.300 0.281 0.000 1.029 672 D CA 0.562 54.642 54.000 0.134 0.000 0.879 672 D CB -0.172 40.664 40.800 0.059 0.000 0.906 672 D HN 0.209 nan 8.370 nan 0.000 0.528 673 K N -0.312 120.211 120.400 0.204 0.000 2.487 673 K HA 0.079 4.356 4.320 -0.072 0.000 0.192 673 K C -0.034 176.633 176.600 0.111 0.000 1.027 673 K CA -0.031 56.318 56.287 0.102 0.000 1.054 673 K CB 0.023 32.640 32.500 0.195 0.000 0.824 673 K HN 0.075 nan 8.250 nan 0.000 0.510 674 N N 1.316 120.085 118.700 0.115 0.000 2.419 674 N HA 0.096 4.792 4.740 -0.072 0.000 0.277 674 N C 0.334 175.844 175.510 -0.000 0.000 1.006 674 N CA -0.104 52.997 53.050 0.086 0.000 0.923 674 N CB 1.729 40.277 38.487 0.102 0.000 1.140 674 N HN 0.017 nan 8.380 nan 0.000 0.488 675 R N 1.962 122.423 120.500 -0.064 0.000 2.075 675 R HA -0.036 4.261 4.340 -0.072 0.000 0.232 675 R C -0.336 175.683 176.300 -0.469 0.000 1.126 675 R CA 1.468 57.397 56.100 -0.285 0.000 0.963 675 R CB 0.180 30.267 30.300 -0.356 0.000 0.858 675 R HN 0.524 nan 8.270 nan 0.000 0.435 676 Y N 0.085 120.398 120.300 0.021 0.000 2.361 676 Y HA 0.187 4.694 4.550 -0.072 0.000 0.337 676 Y C 0.515 176.425 175.900 0.016 0.000 0.965 676 Y CA -1.068 57.041 58.100 0.015 0.000 1.091 676 Y CB 1.883 40.347 38.460 0.007 0.000 1.182 676 Y HN -0.058 nan 8.280 nan 0.000 0.450 677 K N -0.006 120.482 120.400 0.145 0.000 2.283 677 K HA -0.133 4.144 4.320 -0.072 0.000 0.202 677 K C 0.203 176.848 176.600 0.074 0.000 1.048 677 K CA 1.954 58.290 56.287 0.083 0.000 0.948 677 K CB 0.122 32.656 32.500 0.056 0.000 0.742 677 K HN 0.710 nan 8.250 nan 0.000 0.458 678 D N 0.868 121.322 120.400 0.090 0.000 2.369 678 D HA 0.003 4.599 4.640 -0.072 0.000 0.211 678 D C -0.015 176.305 176.300 0.034 0.000 1.077 678 D CA -0.209 53.821 54.000 0.049 0.000 0.842 678 D CB 0.329 41.148 40.800 0.032 0.000 0.947 678 D HN 0.022 nan 8.370 nan 0.000 0.509 679 V N 1.856 121.810 119.914 0.067 0.000 2.275 679 V HA 0.363 4.440 4.120 -0.072 0.000 0.272 679 V C -0.263 175.855 176.094 0.039 0.000 1.028 679 V CA -0.569 61.751 62.300 0.035 0.000 0.810 679 V CB 0.937 32.788 31.823 0.046 0.000 1.043 679 V HN 0.087 nan 8.190 nan 0.000 0.453 680 L N 6.564 127.782 121.223 -0.009 0.000 2.381 680 L HA 0.657 4.954 4.340 -0.072 0.000 0.268 680 L C -2.402 174.424 176.870 -0.074 0.000 0.997 680 L CA -1.906 52.943 54.840 0.015 0.000 0.818 680 L CB 3.034 45.116 42.059 0.039 0.000 1.310 680 L HN 0.337 nan 8.230 nan 0.000 0.416 681 P HA 0.130 nan 4.420 nan 0.000 0.275 681 P C -1.256 176.049 177.300 0.009 0.000 1.228 681 P CA -0.233 62.832 63.100 -0.058 0.000 0.786 681 P CB 0.449 32.157 31.700 0.013 0.000 0.927 682 Y N 0.667 121.024 120.300 0.094 0.000 2.397 682 Y HA -0.010 4.496 4.550 -0.073 0.000 0.335 682 Y C 1.947 177.928 175.900 0.134 0.000 1.213 682 Y CA 0.365 58.525 58.100 0.100 0.000 1.391 682 Y CB -0.233 38.272 38.460 0.075 0.000 1.293 682 Y HN 0.364 nan 8.280 nan 0.000 0.557 683 D N 0.225 120.833 120.400 0.346 0.000 2.123 683 D HA -0.175 4.422 4.640 -0.072 0.000 0.196 683 D C 2.035 178.466 176.300 0.218 0.000 0.992 683 D CA 2.236 56.431 54.000 0.325 0.000 0.833 683 D CB -0.536 40.501 40.800 0.395 0.000 0.954 683 D HN 0.758 nan 8.370 nan 0.000 0.455 684 T N -1.781 112.890 114.554 0.195 0.000 2.904 684 T HA -0.092 4.214 4.350 -0.072 0.000 0.267 684 T C 1.815 176.607 174.700 0.153 0.000 1.059 684 T CA 1.677 63.856 62.100 0.131 0.000 1.137 684 T CB -0.438 68.469 68.868 0.065 0.000 0.879 684 T HN 0.205 nan 8.240 nan 0.000 0.467 685 T N -0.406 114.276 114.554 0.213 0.000 3.085 685 T HA 0.269 4.576 4.350 -0.072 0.000 0.264 685 T C 0.664 175.486 174.700 0.203 0.000 1.019 685 T CA -0.904 61.347 62.100 0.252 0.000 0.910 685 T CB -0.276 68.753 68.868 0.269 0.000 1.059 685 T HN 0.680 nan 8.240 nan 0.000 0.542 686 R N 1.051 121.626 120.500 0.124 0.000 2.643 686 R HA 0.478 4.775 4.340 -0.072 0.000 0.270 686 R C -0.693 175.537 176.300 -0.117 0.000 1.061 686 R CA -0.639 55.448 56.100 -0.021 0.000 1.107 686 R CB 0.284 30.592 30.300 0.013 0.000 0.999 686 R HN 0.013 nan 8.270 nan 0.000 0.460 687 V N 4.642 124.340 119.914 -0.361 0.000 2.555 687 V HA 0.132 4.209 4.120 -0.072 0.000 0.286 687 V C 0.516 176.490 176.094 -0.201 0.000 1.044 687 V CA -0.284 61.752 62.300 -0.442 0.000 1.026 687 V CB 0.714 32.175 31.823 -0.603 0.000 0.981 687 V HN 0.543 nan 8.190 nan 0.000 0.480 688 L N 6.053 127.239 121.223 -0.062 0.000 2.309 688 L HA 0.562 4.859 4.340 -0.072 0.000 0.282 688 L C -0.339 176.510 176.870 -0.035 0.000 1.036 688 L CA -0.438 54.368 54.840 -0.057 0.000 0.806 688 L CB 1.180 43.222 42.059 -0.028 0.000 1.220 688 L HN 0.405 nan 8.230 nan 0.000 0.429 689 L N 2.601 123.804 121.223 -0.034 0.000 2.325 689 L HA 0.399 4.696 4.340 -0.072 0.000 0.279 689 L C -0.080 176.806 176.870 0.026 0.000 1.054 689 L CA -0.677 54.165 54.840 0.003 0.000 0.804 689 L CB 1.246 43.309 42.059 0.006 0.000 1.200 689 L HN 0.586 nan 8.230 nan 0.000 0.436 690 Q N 1.418 121.248 119.800 0.049 0.000 2.327 690 Q HA 0.618 4.915 4.340 -0.072 0.000 0.254 690 Q C 0.324 176.358 176.000 0.056 0.000 0.952 690 Q CA 0.259 56.093 55.803 0.052 0.000 0.884 690 Q CB 1.429 30.206 28.738 0.065 0.000 1.224 690 Q HN 0.857 nan 8.270 nan 0.000 0.422 691 G N 1.244 110.073 108.800 0.048 0.000 2.361 691 G HA2 -0.148 3.769 3.960 -0.072 0.000 0.331 691 G HA3 -0.148 3.769 3.960 -0.072 0.000 0.331 691 G C -0.313 174.615 174.900 0.046 0.000 1.324 691 G CA -0.821 44.307 45.100 0.048 0.000 0.984 691 G HN 0.527 nan 8.290 nan 0.000 0.586 692 N N -0.004 118.724 118.700 0.047 0.000 2.331 692 N HA 0.017 4.714 4.740 -0.072 0.000 0.180 692 N C 0.379 175.926 175.510 0.061 0.000 1.019 692 N CA 1.208 54.287 53.050 0.049 0.000 0.881 692 N CB 0.191 38.704 38.487 0.044 0.000 0.972 692 N HN 0.562 nan 8.380 nan 0.000 0.435 693 E N 0.504 120.744 120.200 0.068 0.000 2.145 693 E HA 0.082 4.389 4.350 -0.072 0.000 0.262 693 E C -0.422 176.230 176.600 0.087 0.000 0.883 693 E CA -0.386 56.066 56.400 0.087 0.000 0.748 693 E CB 1.126 30.883 29.700 0.095 0.000 1.140 693 E HN 0.156 nan 8.360 nan 0.000 0.417 694 D N 2.182 122.635 120.400 0.088 0.000 2.328 694 D HA -0.098 4.499 4.640 -0.072 0.000 0.221 694 D C -0.286 176.046 176.300 0.054 0.000 1.072 694 D CA -0.203 53.825 54.000 0.047 0.000 0.850 694 D CB -0.188 40.610 40.800 -0.003 0.000 0.922 694 D HN 0.307 nan 8.370 nan 0.000 0.516 695 Y N 0.716 121.008 120.300 -0.014 0.000 2.320 695 Y HA 0.519 5.026 4.550 -0.072 0.000 0.334 695 Y C -0.822 175.059 175.900 -0.032 0.000 1.055 695 Y CA -1.173 56.916 58.100 -0.019 0.000 1.143 695 Y CB 0.730 39.206 38.460 0.028 0.000 1.193 695 Y HN -0.042 nan 8.280 nan 0.000 0.477 696 I N 5.844 125.879 120.570 -0.893 0.000 2.769 696 I HA 0.291 4.418 4.170 -0.072 0.000 0.298 696 I C -1.126 174.345 176.117 -1.077 0.000 1.128 696 I CA -0.962 59.863 61.300 -0.792 0.000 1.031 696 I CB 1.715 39.481 38.000 -0.389 0.000 1.235 696 I HN 0.635 nan 8.210 nan 0.000 0.423 697 N N 6.155 124.464 118.700 -0.652 0.000 2.739 697 N HA 0.466 5.163 4.740 -0.072 0.000 0.266 697 N C -1.245 174.122 175.510 -0.239 0.000 1.168 697 N CA 0.190 53.045 53.050 -0.326 0.000 1.055 697 N CB 0.172 38.625 38.487 -0.056 0.000 1.393 697 N HN 0.652 nan 8.380 nan 0.000 0.514 698 A N 1.353 124.005 122.820 -0.280 0.000 2.574 698 A HA 0.676 4.953 4.320 -0.072 0.000 0.297 698 A C -1.007 176.425 177.584 -0.254 0.000 1.062 698 A CA -0.635 51.255 52.037 -0.244 0.000 0.686 698 A CB 1.214 20.035 19.000 -0.298 0.000 1.285 698 A HN 0.331 nan 8.150 nan 0.000 0.403 699 S N 0.226 115.803 115.700 -0.205 0.000 2.536 699 S HA 0.645 5.072 4.470 -0.072 0.000 0.287 699 S C -1.384 173.129 174.600 -0.146 0.000 1.101 699 S CA -0.344 57.765 58.200 -0.152 0.000 0.950 699 S CB 0.830 64.012 63.200 -0.030 0.000 1.056 699 S HN 0.478 nan 8.310 nan 0.000 0.481 700 Y N 1.140 121.456 120.300 0.027 0.000 2.402 700 Y HA 0.413 4.919 4.550 -0.073 0.000 0.333 700 Y C 0.142 176.087 175.900 0.075 0.000 1.076 700 Y CA -0.468 57.657 58.100 0.042 0.000 1.299 700 Y CB 0.382 38.858 38.460 0.027 0.000 1.197 700 Y HN 0.265 nan 8.280 nan 0.000 0.517 701 V N 5.076 125.142 119.914 0.253 0.000 2.447 701 V HA 0.348 4.424 4.120 -0.072 0.000 0.292 701 V C -0.800 175.460 176.094 0.276 0.000 1.021 701 V CA -1.075 61.351 62.300 0.210 0.000 0.850 701 V CB 1.314 33.209 31.823 0.120 0.000 1.005 701 V HN 0.719 nan 8.190 nan 0.000 0.426 702 N N 5.411 124.234 118.700 0.206 0.000 2.372 702 N HA 0.578 5.275 4.740 -0.072 0.000 0.285 702 N C -0.913 174.695 175.510 0.162 0.000 1.008 702 N CA -0.616 52.542 53.050 0.179 0.000 0.880 702 N CB 2.160 40.703 38.487 0.094 0.000 1.239 702 N HN 0.414 nan 8.380 nan 0.000 0.484 703 M N 1.650 121.363 119.600 0.189 0.000 2.047 703 M HA 0.316 4.753 4.480 -0.072 0.000 0.342 703 M C -0.248 176.110 176.300 0.097 0.000 1.058 703 M CA -0.698 54.693 55.300 0.152 0.000 0.991 703 M CB 0.376 33.102 32.600 0.209 0.000 1.474 703 M HN 0.237 nan 8.290 nan 0.000 0.419 704 E N 3.307 123.550 120.200 0.071 0.000 2.227 704 E HA 0.505 4.812 4.350 -0.072 0.000 0.282 704 E C -0.443 176.185 176.600 0.047 0.000 1.015 704 E CA 0.062 56.491 56.400 0.047 0.000 0.823 704 E CB 1.322 31.043 29.700 0.035 0.000 1.081 704 E HN 0.525 nan 8.360 nan 0.000 0.396 705 I N 5.339 125.931 120.570 0.037 0.000 2.750 705 I HA 0.188 4.315 4.170 -0.072 0.000 0.279 705 I C -1.773 174.359 176.117 0.025 0.000 1.206 705 I CA -1.693 59.629 61.300 0.037 0.000 1.101 705 I CB 1.326 39.349 38.000 0.039 0.000 1.431 705 I HN 0.378 nan 8.210 nan 0.000 0.551 706 P HA -0.160 nan 4.420 nan 0.000 0.220 706 P C 1.464 178.773 177.300 0.014 0.000 1.148 706 P CA 1.032 64.141 63.100 0.014 0.000 0.803 706 P CB 0.346 32.053 31.700 0.013 0.000 0.782 707 A N -0.205 122.627 122.820 0.020 0.000 2.216 707 A HA 0.167 4.444 4.320 -0.072 0.000 0.214 707 A C 1.998 179.593 177.584 0.018 0.000 1.160 707 A CA 1.465 53.514 52.037 0.021 0.000 0.725 707 A CB -0.951 18.067 19.000 0.029 0.000 0.784 707 A HN 0.254 nan 8.150 nan 0.000 0.472 708 A N -1.225 121.605 122.820 0.016 0.000 2.571 708 A HA 0.413 4.690 4.320 -0.072 0.000 0.274 708 A C 0.627 178.213 177.584 0.004 0.000 1.196 708 A CA 0.320 52.363 52.037 0.010 0.000 0.957 708 A CB -0.306 18.702 19.000 0.013 0.000 1.150 708 A HN 0.496 nan 8.150 nan 0.000 0.539 709 N N -0.729 117.974 118.700 0.004 0.000 2.688 709 N HA -0.167 4.530 4.740 -0.072 0.000 0.258 709 N C -0.881 174.626 175.510 -0.005 0.000 1.016 709 N CA 0.821 53.871 53.050 -0.001 0.000 0.747 709 N CB -1.304 37.181 38.487 -0.004 0.000 0.895 709 N HN 0.532 nan 8.380 nan 0.000 0.543 710 L N 0.117 121.339 121.223 -0.001 0.000 2.455 710 L HA 0.740 5.037 4.340 -0.072 0.000 0.264 710 L C -1.241 175.628 176.870 -0.001 0.000 0.968 710 L CA -0.879 53.958 54.840 -0.005 0.000 0.827 710 L CB 2.312 44.370 42.059 -0.001 0.000 1.317 710 L HN -0.095 nan 8.230 nan 0.000 0.407 711 V N 4.283 124.189 119.914 -0.013 0.000 2.525 711 V HA 0.564 4.641 4.120 -0.072 0.000 0.299 711 V C -0.740 175.332 176.094 -0.036 0.000 1.034 711 V CA -0.760 61.535 62.300 -0.009 0.000 0.863 711 V CB 1.864 33.679 31.823 -0.012 0.000 0.999 711 V HN 0.730 nan 8.190 nan 0.000 0.423 712 N N 4.096 122.782 118.700 -0.024 0.000 2.457 712 N HA 0.393 5.090 4.740 -0.072 0.000 0.250 712 N C -0.486 174.927 175.510 -0.162 0.000 0.982 712 N CA -0.386 52.591 53.050 -0.121 0.000 0.941 712 N CB 1.648 40.099 38.487 -0.059 0.000 1.120 712 N HN 0.594 nan 8.380 nan 0.000 0.505 713 K N 2.241 122.485 120.400 -0.260 0.000 2.156 713 K HA 0.410 4.687 4.320 -0.072 0.000 0.271 713 K C -0.809 175.586 176.600 -0.341 0.000 0.995 713 K CA -0.389 55.805 56.287 -0.155 0.000 0.890 713 K CB 1.161 33.609 32.500 -0.086 0.000 1.073 713 K HN 0.401 nan 8.250 nan 0.000 0.454 714 Y N 0.780 121.102 120.300 0.037 0.000 2.576 714 Y HA 0.473 4.978 4.550 -0.074 0.000 0.346 714 Y C -0.137 175.788 175.900 0.042 0.000 1.018 714 Y CA -1.019 57.095 58.100 0.023 0.000 1.050 714 Y CB 1.585 40.055 38.460 0.018 0.000 1.280 714 Y HN 0.310 nan 8.280 nan 0.000 0.474 715 I N 2.162 122.828 120.570 0.160 0.000 2.382 715 I HA 0.624 4.751 4.170 -0.072 0.000 0.286 715 I C -0.608 175.526 176.117 0.029 0.000 1.002 715 I CA -0.760 60.556 61.300 0.027 0.000 1.135 715 I CB 1.365 39.307 38.000 -0.096 0.000 1.288 715 I HN 0.706 nan 8.210 nan 0.000 0.448 716 A N 4.641 127.463 122.820 0.003 0.000 2.292 716 A HA 0.820 5.096 4.320 -0.072 0.000 0.319 716 A C -0.274 177.293 177.584 -0.029 0.000 1.206 716 A CA -0.324 51.715 52.037 0.002 0.000 0.835 716 A CB 1.415 20.406 19.000 -0.015 0.000 1.164 716 A HN 0.623 nan 8.150 nan 0.000 0.505 717 T N 0.592 115.155 114.554 0.014 0.000 2.816 717 T HA 0.488 4.795 4.350 -0.072 0.000 0.299 717 T C -0.650 174.080 174.700 0.050 0.000 1.230 717 T CA -0.513 61.583 62.100 -0.006 0.000 1.007 717 T CB 1.227 70.067 68.868 -0.046 0.000 1.289 717 T HN 0.917 nan 8.240 nan 0.000 0.508 718 Q N 0.992 120.797 119.800 0.007 0.000 2.318 718 Q HA 0.596 4.893 4.340 -0.072 0.000 0.222 718 Q C 0.568 176.520 176.000 -0.079 0.000 1.003 718 Q CA -0.804 55.017 55.803 0.029 0.000 0.936 718 Q CB 0.210 28.965 28.738 0.029 0.000 1.204 718 Q HN 0.764 nan 8.270 nan 0.000 0.524 719 G N 2.075 110.859 108.800 -0.028 0.000 2.313 719 G HA2 0.260 4.177 3.960 -0.072 0.000 0.250 719 G HA3 0.260 4.177 3.960 -0.072 0.000 0.250 719 G C -2.292 172.472 174.900 -0.228 0.000 1.281 719 G CA -0.901 44.094 45.100 -0.175 0.000 0.917 719 G HN 0.507 nan 8.290 nan 0.000 0.501 720 P HA 0.090 nan 4.420 nan 0.000 0.267 720 P C 0.133 177.344 177.300 -0.150 0.000 1.200 720 P CA -0.031 62.862 63.100 -0.345 0.000 0.772 720 P CB 0.932 32.255 31.700 -0.628 0.000 0.855 721 L N 4.620 125.743 121.223 -0.166 0.000 2.431 721 L HA 0.316 4.613 4.340 -0.072 0.000 0.260 721 L C -1.140 175.603 176.870 -0.212 0.000 1.098 721 L CA -2.080 52.687 54.840 -0.121 0.000 0.800 721 L CB 0.487 42.494 42.059 -0.088 0.000 1.210 721 L HN 0.215 nan 8.230 nan 0.000 0.465 722 P HA -0.198 nan 4.420 nan 0.000 0.216 722 P C 0.766 177.991 177.300 -0.126 0.000 1.150 722 P CA 1.489 64.248 63.100 -0.568 0.000 0.843 722 P CB -0.068 31.368 31.700 -0.441 0.000 0.787 723 H N -2.770 116.208 119.070 -0.154 0.000 2.549 723 H HA 0.257 4.770 4.556 -0.072 0.000 0.279 723 H C 0.649 175.962 175.328 -0.025 0.000 1.018 723 H CA 1.072 57.086 56.048 -0.057 0.000 1.175 723 H CB -0.867 28.875 29.762 -0.034 0.000 1.485 723 H HN 0.114 nan 8.280 nan 0.000 0.543 724 T N -3.470 110.867 114.554 -0.361 0.000 3.044 724 T HA 0.124 4.431 4.350 -0.072 0.000 0.260 724 T C 1.616 176.231 174.700 -0.140 0.000 1.019 724 T CA 0.166 62.100 62.100 -0.276 0.000 0.921 724 T CB -0.996 67.672 68.868 -0.332 0.000 1.053 724 T HN 0.250 nan 8.240 nan 0.000 0.533 725 C N 1.759 120.976 119.300 -0.139 0.000 2.413 725 C HA 0.166 4.583 4.460 -0.072 0.000 0.277 725 C C 3.228 178.282 174.990 0.106 0.000 1.265 725 C CA 0.845 59.765 59.018 -0.162 0.000 1.752 725 C CB -1.389 26.054 27.740 -0.495 0.000 1.998 725 C HN 0.796 nan 8.230 nan 0.000 0.489 726 A N 0.227 123.155 122.820 0.180 0.000 1.908 726 A HA -0.256 4.021 4.320 -0.072 0.000 0.218 726 A C 2.012 179.760 177.584 0.274 0.000 1.181 726 A CA 2.009 54.239 52.037 0.322 0.000 0.627 726 A CB -0.557 18.593 19.000 0.250 0.000 0.818 726 A HN 0.669 nan 8.150 nan 0.000 0.445 727 Q N -1.545 118.336 119.800 0.134 0.000 2.079 727 Q HA -0.046 4.251 4.340 -0.072 0.000 0.200 727 Q C 1.796 177.810 176.000 0.024 0.000 0.974 727 Q CA 1.524 57.369 55.803 0.070 0.000 0.840 727 Q CB -0.489 28.243 28.738 -0.009 0.000 0.898 727 Q HN 0.719 nan 8.270 nan 0.000 0.430 728 F N -0.607 119.227 119.950 -0.193 0.000 2.065 728 F HA -0.266 4.217 4.527 -0.072 0.000 0.298 728 F C 1.383 176.989 175.800 -0.323 0.000 1.112 728 F CA 1.697 59.475 58.000 -0.370 0.000 1.212 728 F CB -0.263 38.364 39.000 -0.623 0.000 0.975 728 F HN 0.121 nan 8.300 nan 0.000 0.476 729 W N 0.085 121.433 121.300 0.080 0.000 2.425 729 W HA -0.132 4.485 4.660 -0.072 0.000 0.277 729 W C 2.580 178.903 176.519 -0.327 0.000 1.231 729 W CA 0.825 58.116 57.345 -0.090 0.000 1.248 729 W CB -0.482 29.012 29.460 0.057 0.000 1.117 729 W HN 0.104 nan 8.180 nan 0.000 0.568 730 Q N 0.562 120.422 119.800 0.101 0.000 2.084 730 Q HA -0.177 4.120 4.340 -0.072 0.000 0.202 730 Q C 1.951 177.978 176.000 0.044 0.000 0.978 730 Q CA 2.158 58.045 55.803 0.140 0.000 0.844 730 Q CB -0.676 28.206 28.738 0.240 0.000 0.898 730 Q HN 0.138 nan 8.270 nan 0.000 0.426 731 V N -0.616 119.243 119.914 -0.091 0.000 2.287 731 V HA -0.267 3.810 4.120 -0.072 0.000 0.248 731 V C 2.274 178.266 176.094 -0.170 0.000 1.053 731 V CA 1.708 63.909 62.300 -0.164 0.000 1.027 731 V CB -0.692 30.946 31.823 -0.308 0.000 0.646 731 V HN 0.265 nan 8.190 nan 0.000 0.447 732 V N -0.818 118.945 119.914 -0.251 0.000 2.324 732 V HA -0.323 3.754 4.120 -0.072 0.000 0.250 732 V C 2.090 178.167 176.094 -0.029 0.000 1.060 732 V CA 2.544 64.760 62.300 -0.140 0.000 1.042 732 V CB -0.720 31.063 31.823 -0.067 0.000 0.650 732 V HN 0.767 nan 8.190 nan 0.000 0.450 733 W N 1.067 122.250 121.300 -0.196 0.000 2.378 733 W HA -0.161 4.457 4.660 -0.071 0.000 0.313 733 W C 2.258 178.702 176.519 -0.125 0.000 1.197 733 W CA 1.951 59.178 57.345 -0.197 0.000 1.304 733 W CB -0.287 29.002 29.460 -0.286 0.000 1.148 733 W HN 0.347 nan 8.180 nan 0.000 0.494 734 D N -0.038 120.430 120.400 0.113 0.000 2.149 734 D HA -0.202 4.395 4.640 -0.072 0.000 0.198 734 D C 2.017 178.262 176.300 -0.091 0.000 0.990 734 D CA 1.460 55.489 54.000 0.047 0.000 0.839 734 D CB -0.505 40.352 40.800 0.094 0.000 0.948 734 D HN 0.326 nan 8.370 nan 0.000 0.460 735 Q N 0.127 119.860 119.800 -0.112 0.000 2.360 735 Q HA 0.029 4.326 4.340 -0.072 0.000 0.202 735 Q C 0.087 175.968 176.000 -0.199 0.000 0.915 735 Q CA 0.057 55.792 55.803 -0.113 0.000 0.943 735 Q CB 0.593 29.297 28.738 -0.057 0.000 1.064 735 Q HN 0.078 nan 8.270 nan 0.000 0.511 736 K N 1.046 121.225 120.400 -0.369 0.000 3.311 736 K HA -0.173 4.104 4.320 -0.072 0.000 0.270 736 K C -0.363 176.093 176.600 -0.239 0.000 0.927 736 K CA 0.511 56.440 56.287 -0.596 0.000 0.706 736 K CB -2.239 29.912 32.500 -0.581 0.000 1.418 736 K HN 0.364 nan 8.250 nan 0.000 0.459 737 L N -0.006 121.174 121.223 -0.072 0.000 2.426 737 L HA 0.058 4.355 4.340 -0.072 0.000 0.271 737 L C 1.494 178.505 176.870 0.236 0.000 1.169 737 L CA -0.027 54.839 54.840 0.045 0.000 0.836 737 L CB 0.877 42.927 42.059 -0.014 0.000 1.112 737 L HN 0.077 nan 8.230 nan 0.000 0.465 738 S N 2.512 118.276 115.700 0.107 0.000 2.559 738 S HA 0.256 4.683 4.470 -0.072 0.000 0.226 738 S C -0.202 174.399 174.600 0.000 0.000 1.000 738 S CA -0.206 58.022 58.200 0.047 0.000 0.948 738 S CB 0.246 63.453 63.200 0.010 0.000 0.870 738 S HN 0.377 nan 8.310 nan 0.000 0.497 739 L N 1.670 122.890 121.223 -0.006 0.000 2.439 739 L HA 0.607 4.904 4.340 -0.072 0.000 0.270 739 L C -1.668 175.191 176.870 -0.019 0.000 0.972 739 L CA -0.469 54.347 54.840 -0.041 0.000 0.836 739 L CB 1.280 43.272 42.059 -0.113 0.000 1.255 739 L HN 0.015 nan 8.230 nan 0.000 0.404 740 I N 5.457 126.036 120.570 0.015 0.000 2.378 740 I HA 0.531 4.658 4.170 -0.072 0.000 0.291 740 I C -0.819 175.248 176.117 -0.084 0.000 0.992 740 I CA -0.931 60.393 61.300 0.040 0.000 1.154 740 I CB 2.002 40.139 38.000 0.229 0.000 1.315 740 I HN 0.243 nan 8.210 nan 0.000 0.448 741 V N 7.062 126.932 119.914 -0.073 0.000 2.378 741 V HA 0.416 4.493 4.120 -0.072 0.000 0.288 741 V C -0.184 175.793 176.094 -0.195 0.000 1.016 741 V CA -0.521 61.719 62.300 -0.101 0.000 0.840 741 V CB 1.651 33.450 31.823 -0.040 0.000 0.994 741 V HN 0.713 nan 8.190 nan 0.000 0.431 742 M N 5.886 125.310 119.600 -0.294 0.000 2.227 742 M HA 0.542 4.979 4.480 -0.072 0.000 0.335 742 M C -0.706 175.484 176.300 -0.184 0.000 1.053 742 M CA -0.456 54.548 55.300 -0.493 0.000 0.973 742 M CB 1.327 33.691 32.600 -0.393 0.000 1.623 742 M HN 0.584 nan 8.290 nan 0.000 0.434 743 L N 3.885 125.004 121.223 -0.173 0.000 2.872 743 L HA 0.338 4.635 4.340 -0.072 0.000 0.245 743 L C 0.223 177.068 176.870 -0.043 0.000 1.211 743 L CA -0.067 54.741 54.840 -0.055 0.000 1.013 743 L CB 0.380 42.371 42.059 -0.113 0.000 1.326 743 L HN 0.760 nan 8.230 nan 0.000 0.525 744 T N -0.879 113.680 114.554 0.009 0.000 2.843 744 T HA 0.450 4.757 4.350 -0.072 0.000 0.302 744 T C -0.171 174.593 174.700 0.107 0.000 1.232 744 T CA -0.330 61.800 62.100 0.051 0.000 1.009 744 T CB 1.691 70.591 68.868 0.054 0.000 1.254 744 T HN 0.154 nan 8.240 nan 0.000 0.504 745 T N 1.408 116.026 114.554 0.106 0.000 2.847 745 T HA 0.461 4.768 4.350 -0.072 0.000 0.279 745 T C 1.880 176.658 174.700 0.130 0.000 0.984 745 T CA -0.826 61.348 62.100 0.123 0.000 0.988 745 T CB 0.444 69.366 68.868 0.090 0.000 1.040 745 T HN 0.510 nan 8.240 nan 0.000 0.528 746 L N 0.547 121.848 121.223 0.129 0.000 2.079 746 L HA 0.057 4.354 4.340 -0.072 0.000 0.210 746 L C 1.650 178.563 176.870 0.071 0.000 1.081 746 L CA 1.198 56.096 54.840 0.096 0.000 0.752 746 L CB -0.839 41.236 42.059 0.028 0.000 0.896 746 L HN 0.962 nan 8.230 nan 0.000 0.433 747 T N -2.619 111.969 114.554 0.057 0.000 2.893 747 T HA 0.596 4.903 4.350 -0.072 0.000 0.291 747 T C -0.657 174.069 174.700 0.043 0.000 1.028 747 T CA -0.832 61.295 62.100 0.046 0.000 0.995 747 T CB 2.712 71.599 68.868 0.032 0.000 1.051 747 T HN 0.059 nan 8.240 nan 0.000 0.470 748 E N 1.274 121.493 120.200 0.033 0.000 2.275 748 E HA 0.379 4.685 4.350 -0.072 0.000 0.270 748 E C -0.568 176.031 176.600 -0.002 0.000 0.882 748 E CA -1.255 55.154 56.400 0.016 0.000 0.758 748 E CB 1.902 31.606 29.700 0.007 0.000 1.195 748 E HN 0.875 nan 8.360 nan 0.000 0.419 749 R N 1.428 121.925 120.500 -0.005 0.000 3.266 749 R HA -0.276 4.021 4.340 -0.072 0.000 0.245 749 R C 0.548 176.861 176.300 0.021 0.000 0.941 749 R CA 0.705 56.809 56.100 0.006 0.000 0.638 749 R CB -2.655 27.631 30.300 -0.023 0.000 1.019 749 R HN 1.002 nan 8.270 nan 0.000 0.462 750 G N -0.640 108.174 108.800 0.024 0.000 2.153 750 G HA2 -0.348 3.569 3.960 -0.072 0.000 0.252 750 G HA3 -0.348 3.569 3.960 -0.072 0.000 0.252 750 G C -0.098 174.818 174.900 0.028 0.000 0.994 750 G CA 0.459 45.575 45.100 0.026 0.000 0.698 750 G HN 0.495 nan 8.290 nan 0.000 0.521 751 R N 0.205 120.722 120.500 0.029 0.000 2.562 751 R HA 0.547 4.844 4.340 -0.072 0.000 0.298 751 R C -0.125 176.201 176.300 0.043 0.000 0.961 751 R CA -0.533 55.590 56.100 0.037 0.000 0.881 751 R CB 1.059 31.385 30.300 0.044 0.000 1.159 751 R HN 0.125 nan 8.270 nan 0.000 0.450 752 T N 3.665 118.243 114.554 0.041 0.000 2.814 752 T HA 0.163 4.470 4.350 -0.072 0.000 0.297 752 T C 1.103 175.840 174.700 0.060 0.000 0.956 752 T CA -0.207 61.919 62.100 0.044 0.000 1.123 752 T CB 0.782 69.671 68.868 0.034 0.000 0.902 752 T HN 0.158 nan 8.240 nan 0.000 0.528 753 K N 0.807 121.254 120.400 0.079 0.000 2.399 753 K HA 0.277 4.553 4.320 -0.072 0.000 0.196 753 K C 0.381 177.052 176.600 0.117 0.000 1.103 753 K CA 0.096 56.450 56.287 0.111 0.000 0.986 753 K CB 0.569 33.135 32.500 0.111 0.000 0.952 753 K HN 0.576 nan 8.250 nan 0.000 0.541 754 C N 0.731 120.099 119.300 0.113 0.000 3.181 754 C HA 0.365 4.781 4.460 -0.072 0.000 0.362 754 C C -1.143 173.925 174.990 0.130 0.000 1.125 754 C CA -0.885 58.217 59.018 0.140 0.000 1.265 754 C CB 0.839 28.725 27.740 0.243 0.000 1.632 754 C HN 0.575 nan 8.230 nan 0.000 0.525 755 H N 2.098 121.183 119.070 0.025 0.000 2.582 755 H HA 0.379 4.892 4.556 -0.072 0.000 0.345 755 H C 0.114 175.422 175.328 -0.033 0.000 1.104 755 H CA 0.696 56.738 56.048 -0.010 0.000 1.390 755 H CB 0.972 30.723 29.762 -0.019 0.000 1.461 755 H HN 0.753 nan 8.280 nan 0.000 0.551 756 Q N 4.671 124.052 119.800 -0.698 0.000 2.348 756 Q HA 0.026 4.323 4.340 -0.072 0.000 0.251 756 Q C -0.458 175.172 176.000 -0.617 0.000 1.113 756 Q CA -0.280 54.991 55.803 -0.886 0.000 0.902 756 Q CB 0.046 28.169 28.738 -1.026 0.000 1.333 756 Q HN 0.872 nan 8.270 nan 0.000 0.457 757 Y N 2.451 122.630 120.300 -0.201 0.000 2.457 757 Y HA 0.284 4.791 4.550 -0.073 0.000 0.263 757 Y C -0.684 175.540 175.900 0.539 0.000 1.164 757 Y CA -1.248 56.936 58.100 0.139 0.000 1.274 757 Y CB -0.164 38.243 38.460 -0.088 0.000 1.097 757 Y HN 0.469 nan 8.280 nan 0.000 0.523 758 W N 0.804 122.104 121.300 0.001 0.000 2.864 758 W HA 0.827 5.445 4.660 -0.070 0.000 0.343 758 W C -3.213 173.290 176.519 -0.026 0.000 1.109 758 W CA -3.140 54.240 57.345 0.058 0.000 1.192 758 W CB 1.054 30.434 29.460 -0.133 0.000 1.426 758 W HN -0.333 nan 8.180 nan 0.000 0.529 759 P HA 0.127 nan 4.420 nan 0.000 0.281 759 P C -0.567 176.734 177.300 0.003 0.000 1.249 759 P CA -0.086 62.969 63.100 -0.075 0.000 0.810 759 P CB 1.291 32.970 31.700 -0.035 0.000 1.008 760 D N 2.957 123.319 120.400 -0.063 0.000 2.351 760 D HA 0.226 4.822 4.640 -0.072 0.000 0.251 760 D C -2.006 174.315 176.300 0.034 0.000 1.137 760 D CA -1.158 52.855 54.000 0.021 0.000 0.879 760 D CB -0.230 40.556 40.800 -0.023 0.000 1.181 760 D HN 0.216 nan 8.370 nan 0.000 0.448 761 P HA 0.113 nan 4.420 nan 0.000 0.269 761 P C -1.908 175.408 177.300 0.027 0.000 1.209 761 P CA -1.007 62.120 63.100 0.045 0.000 0.776 761 P CB -0.053 31.680 31.700 0.055 0.000 0.876 762 P HA 0.188 nan 4.420 nan 0.000 0.249 762 P C -0.571 176.737 177.300 0.013 0.000 1.583 762 P CA 0.033 63.146 63.100 0.021 0.000 0.988 762 P CB 0.278 31.991 31.700 0.021 0.000 1.530 763 D N 0.806 121.207 120.400 0.002 0.000 2.371 763 D HA 0.200 4.797 4.640 -0.072 0.000 0.242 763 D C 0.631 176.912 176.300 -0.032 0.000 1.218 763 D CA -0.028 53.965 54.000 -0.013 0.000 0.945 763 D CB 1.450 42.232 40.800 -0.030 0.000 1.137 763 D HN 0.017 nan 8.370 nan 0.000 0.464 764 V N -2.772 117.113 119.914 -0.050 0.000 3.074 764 V HA 0.746 4.823 4.120 -0.072 0.000 0.314 764 V C -0.577 175.432 176.094 -0.140 0.000 1.117 764 V CA -0.875 61.341 62.300 -0.141 0.000 1.014 764 V CB 2.118 33.857 31.823 -0.140 0.000 1.057 764 V HN 0.443 nan 8.190 nan 0.000 0.438 765 M N 2.212 121.675 119.600 -0.229 0.000 2.619 765 M HA 0.576 5.013 4.480 -0.072 0.000 0.297 765 M C -1.206 174.946 176.300 -0.247 0.000 1.229 765 M CA -0.602 54.568 55.300 -0.215 0.000 0.860 765 M CB 2.695 35.192 32.600 -0.172 0.000 1.741 765 M HN 0.795 nan 8.290 nan 0.000 0.462 766 N N 1.361 119.882 118.700 -0.298 0.000 2.410 766 N HA 0.414 5.111 4.740 -0.072 0.000 0.287 766 N C -1.827 173.487 175.510 -0.327 0.000 1.044 766 N CA -0.549 52.389 53.050 -0.187 0.000 0.881 766 N CB 1.654 40.113 38.487 -0.047 0.000 1.405 766 N HN 0.594 nan 8.380 nan 0.000 0.490 767 H N 0.090 119.234 119.070 0.123 0.000 2.924 767 H HA 0.238 4.751 4.556 -0.072 0.000 0.333 767 H C 0.793 176.277 175.328 0.260 0.000 0.979 767 H CA -0.353 55.828 56.048 0.222 0.000 1.326 767 H CB 1.759 31.753 29.762 0.386 0.000 1.600 767 H HN 0.903 nan 8.280 nan 0.000 0.520 768 G N 2.099 111.072 108.800 0.287 0.000 2.283 768 G HA2 -0.222 3.695 3.960 -0.072 0.000 0.280 768 G HA3 -0.222 3.695 3.960 -0.072 0.000 0.280 768 G C 1.146 175.999 174.900 -0.078 0.000 1.029 768 G CA 1.017 46.225 45.100 0.180 0.000 0.840 768 G HN 1.425 nan 8.290 nan 0.000 0.505 769 G N -2.553 106.163 108.800 -0.140 0.000 2.159 769 G HA2 -0.166 3.751 3.960 -0.072 0.000 0.256 769 G HA3 -0.166 3.751 3.960 -0.072 0.000 0.256 769 G C 0.186 174.725 174.900 -0.601 0.000 0.977 769 G CA 0.466 45.347 45.100 -0.364 0.000 0.652 769 G HN 1.227 nan 8.290 nan 0.000 0.531 770 F N 1.236 121.134 119.950 -0.087 0.000 2.427 770 F HA 0.502 4.986 4.527 -0.071 0.000 0.346 770 F C 0.710 176.449 175.800 -0.103 0.000 1.120 770 F CA -1.160 56.752 58.000 -0.148 0.000 1.033 770 F CB 1.148 40.056 39.000 -0.155 0.000 1.126 770 F HN 0.126 nan 8.300 nan 0.000 0.462 771 H N 4.438 123.483 119.070 -0.041 0.000 2.620 771 H HA 0.507 5.020 4.556 -0.072 0.000 0.313 771 H C -1.076 174.192 175.328 -0.101 0.000 1.075 771 H CA -0.477 55.526 56.048 -0.075 0.000 1.397 771 H CB 0.916 30.641 29.762 -0.061 0.000 1.446 771 H HN 0.516 nan 8.280 nan 0.000 0.493 772 I N 4.750 125.037 120.570 -0.470 0.000 2.433 772 I HA 0.185 4.312 4.170 -0.072 0.000 0.292 772 I C -0.504 175.372 176.117 -0.402 0.000 1.001 772 I CA -0.355 60.699 61.300 -0.411 0.000 1.119 772 I CB 1.950 39.697 38.000 -0.422 0.000 1.289 772 I HN 0.526 nan 8.210 nan 0.000 0.438 773 Q N 4.295 123.958 119.800 -0.227 0.000 2.375 773 Q HA 0.501 4.798 4.340 -0.072 0.000 0.271 773 Q C -1.351 174.641 176.000 -0.012 0.000 1.074 773 Q CA -0.731 54.999 55.803 -0.122 0.000 0.808 773 Q CB 2.935 31.635 28.738 -0.064 0.000 1.327 773 Q HN 0.722 nan 8.270 nan 0.000 0.441 774 C N 2.867 122.186 119.300 0.031 0.000 2.239 774 C HA 0.228 4.645 4.460 -0.072 0.000 0.325 774 C C 1.163 176.187 174.990 0.057 0.000 1.231 774 C CA -0.268 58.793 59.018 0.071 0.000 1.652 774 C CB 0.042 27.855 27.740 0.121 0.000 2.284 774 C HN 0.826 nan 8.230 nan 0.000 0.499 775 Q N 2.595 122.427 119.800 0.054 0.000 2.212 775 Q HA 0.101 4.397 4.340 -0.072 0.000 0.199 775 Q C 0.909 176.939 176.000 0.050 0.000 0.950 775 Q CA 0.893 56.725 55.803 0.049 0.000 0.863 775 Q CB 0.091 28.857 28.738 0.046 0.000 0.944 775 Q HN 0.915 nan 8.270 nan 0.000 0.465 776 S N -0.987 114.748 115.700 0.058 0.000 2.565 776 S HA 0.571 4.998 4.470 -0.072 0.000 0.269 776 S C -1.352 173.289 174.600 0.068 0.000 1.153 776 S CA -0.983 57.252 58.200 0.058 0.000 0.835 776 S CB 2.791 66.024 63.200 0.055 0.000 1.122 776 S HN 0.086 nan 8.310 nan 0.000 0.462 777 E N 0.523 120.762 120.200 0.065 0.000 2.294 777 E HA 0.423 4.730 4.350 -0.072 0.000 0.272 777 E C -2.146 174.489 176.600 0.058 0.000 0.896 777 E CA -0.438 56.005 56.400 0.072 0.000 0.802 777 E CB 1.266 31.014 29.700 0.079 0.000 1.267 777 E HN 0.672 nan 8.360 nan 0.000 0.406 778 D N 3.659 124.097 120.400 0.063 0.000 2.757 778 D HA 0.307 4.904 4.640 -0.072 0.000 0.249 778 D C -0.851 175.459 176.300 0.017 0.000 1.168 778 D CA -0.300 53.722 54.000 0.036 0.000 0.870 778 D CB 1.608 42.433 40.800 0.042 0.000 1.411 778 D HN 0.366 nan 8.370 nan 0.000 0.525 779 C N 1.380 120.664 119.300 -0.027 0.000 2.366 779 C HA 0.749 5.166 4.460 -0.072 0.000 0.345 779 C C 1.064 175.951 174.990 -0.172 0.000 1.209 779 C CA -0.472 58.496 59.018 -0.083 0.000 2.050 779 C CB 1.131 28.834 27.740 -0.062 0.000 2.359 779 C HN 0.719 nan 8.230 nan 0.000 0.527 780 T N -1.002 113.358 114.554 -0.323 0.000 2.841 780 T HA 0.533 4.840 4.350 -0.072 0.000 0.276 780 T C 1.163 175.677 174.700 -0.310 0.000 1.003 780 T CA -0.659 61.205 62.100 -0.394 0.000 0.995 780 T CB 0.474 68.887 68.868 -0.758 0.000 1.260 780 T HN 0.451 nan 8.240 nan 0.000 0.581 781 I N 0.457 120.877 120.570 -0.249 0.000 2.151 781 I HA -0.120 4.007 4.170 -0.072 0.000 0.243 781 I C 2.686 178.688 176.117 -0.192 0.000 1.080 781 I CA 2.069 63.270 61.300 -0.165 0.000 1.339 781 I CB -0.533 37.407 38.000 -0.101 0.000 1.039 781 I HN 0.828 nan 8.210 nan 0.000 0.409 782 A N -1.207 121.466 122.820 -0.244 0.000 2.288 782 A HA 0.203 4.480 4.320 -0.072 0.000 0.216 782 A C 0.288 177.641 177.584 -0.386 0.000 1.199 782 A CA 0.043 51.900 52.037 -0.299 0.000 0.891 782 A CB 0.029 18.941 19.000 -0.147 0.000 0.923 782 A HN 0.533 nan 8.150 nan 0.000 0.500 783 Y N -4.351 115.805 120.300 -0.240 0.000 2.670 783 Y HA 0.701 5.208 4.550 -0.072 0.000 0.334 783 Y C -1.185 174.705 175.900 -0.017 0.000 1.185 783 Y CA -1.772 56.226 58.100 -0.170 0.000 1.053 783 Y CB 0.898 39.319 38.460 -0.066 0.000 1.298 783 Y HN -0.145 nan 8.280 nan 0.000 0.459 784 V N 1.442 121.497 119.914 0.235 0.000 2.604 784 V HA 0.622 4.699 4.120 -0.072 0.000 0.305 784 V C -0.640 175.633 176.094 0.298 0.000 1.043 784 V CA -0.680 61.724 62.300 0.174 0.000 0.888 784 V CB 1.591 33.476 31.823 0.103 0.000 0.995 784 V HN 0.824 nan 8.190 nan 0.000 0.429 785 S N 4.645 120.508 115.700 0.271 0.000 2.449 785 S HA 0.722 5.149 4.470 -0.072 0.000 0.310 785 S C -0.540 174.163 174.600 0.172 0.000 1.096 785 S CA -0.722 57.645 58.200 0.279 0.000 1.095 785 S CB 0.584 64.009 63.200 0.375 0.000 1.007 785 S HN 0.740 nan 8.310 nan 0.000 0.474 786 R N 2.558 123.148 120.500 0.150 0.000 2.686 786 R HA 0.488 4.785 4.340 -0.072 0.000 0.286 786 R C -1.162 175.202 176.300 0.107 0.000 0.969 786 R CA -0.992 55.169 56.100 0.102 0.000 0.898 786 R CB 1.416 31.733 30.300 0.028 0.000 1.183 786 R HN 0.500 nan 8.270 nan 0.000 0.456 787 E N 3.210 123.462 120.200 0.086 0.000 2.134 787 E HA 0.303 4.609 4.350 -0.072 0.000 0.278 787 E C -0.362 176.284 176.600 0.076 0.000 0.959 787 E CA -0.434 56.012 56.400 0.077 0.000 0.783 787 E CB 1.561 31.297 29.700 0.061 0.000 1.095 787 E HN 0.303 nan 8.360 nan 0.000 0.399 788 M N 2.719 122.374 119.600 0.092 0.000 2.336 788 M HA 0.340 4.777 4.480 -0.072 0.000 0.342 788 M C -0.331 176.006 176.300 0.060 0.000 1.128 788 M CA -1.237 54.121 55.300 0.096 0.000 1.016 788 M CB 1.160 33.874 32.600 0.190 0.000 1.665 788 M HN 0.299 nan 8.290 nan 0.000 0.445 789 L N 4.462 125.709 121.223 0.040 0.000 2.265 789 L HA 0.561 4.858 4.340 -0.072 0.000 0.289 789 L C -1.078 175.818 176.870 0.043 0.000 1.033 789 L CA -0.393 54.478 54.840 0.052 0.000 0.814 789 L CB 1.091 43.187 42.059 0.061 0.000 1.203 789 L HN 0.474 nan 8.230 nan 0.000 0.423 790 V N 4.211 124.198 119.914 0.121 0.000 2.398 790 V HA 0.573 4.650 4.120 -0.072 0.000 0.286 790 V C 0.107 176.391 176.094 0.317 0.000 1.026 790 V CA -0.427 61.962 62.300 0.148 0.000 0.868 790 V CB 1.586 33.555 31.823 0.244 0.000 0.982 790 V HN 0.831 nan 8.190 nan 0.000 0.443 791 T N 4.006 118.690 114.554 0.217 0.000 2.812 791 T HA 0.286 4.593 4.350 -0.072 0.000 0.282 791 T C -0.123 174.581 174.700 0.008 0.000 0.990 791 T CA -0.482 61.724 62.100 0.178 0.000 0.960 791 T CB 1.022 69.984 68.868 0.157 0.000 0.948 791 T HN 0.610 nan 8.240 nan 0.000 0.438 792 N N 2.361 120.931 118.700 -0.217 0.000 2.401 792 N HA 0.037 4.734 4.740 -0.072 0.000 0.255 792 N C 1.458 176.791 175.510 -0.296 0.000 1.110 792 N CA -0.110 52.624 53.050 -0.526 0.000 0.949 792 N CB 1.178 39.210 38.487 -0.758 0.000 1.110 792 N HN 0.733 nan 8.380 nan 0.000 0.490 793 T N 0.721 115.083 114.554 -0.321 0.000 3.007 793 T HA -0.075 4.232 4.350 -0.072 0.000 0.270 793 T C 1.255 175.846 174.700 -0.183 0.000 1.107 793 T CA 0.835 62.810 62.100 -0.209 0.000 1.118 793 T CB 0.103 68.855 68.868 -0.195 0.000 0.889 793 T HN 0.385 nan 8.240 nan 0.000 0.506 794 Q N 1.387 121.052 119.800 -0.224 0.000 2.137 794 Q HA -0.011 4.286 4.340 -0.072 0.000 0.198 794 Q C 2.465 178.413 176.000 -0.087 0.000 0.960 794 Q CA 1.982 57.695 55.803 -0.150 0.000 0.847 794 Q CB -0.231 28.407 28.738 -0.167 0.000 0.915 794 Q HN 0.873 nan 8.270 nan 0.000 0.448 795 T N -5.372 109.137 114.554 -0.074 0.000 2.975 795 T HA 0.352 4.659 4.350 -0.072 0.000 0.257 795 T C 1.342 176.058 174.700 0.027 0.000 1.003 795 T CA 0.735 62.836 62.100 0.002 0.000 0.932 795 T CB 0.866 69.774 68.868 0.067 0.000 1.087 795 T HN 0.336 nan 8.240 nan 0.000 0.512 796 G N 1.565 110.369 108.800 0.006 0.000 2.184 796 G HA2 -0.300 3.617 3.960 -0.072 0.000 0.264 796 G HA3 -0.300 3.617 3.960 -0.072 0.000 0.264 796 G C -0.107 174.861 174.900 0.112 0.000 0.975 796 G CA 0.389 45.512 45.100 0.037 0.000 0.642 796 G HN 0.857 nan 8.290 nan 0.000 0.536 797 E N 0.934 121.246 120.200 0.186 0.000 2.392 797 E HA 0.403 4.710 4.350 -0.072 0.000 0.264 797 E C 0.163 177.033 176.600 0.450 0.000 1.024 797 E CA 0.037 56.635 56.400 0.329 0.000 0.903 797 E CB 0.269 30.270 29.700 0.500 0.000 0.963 797 E HN 0.545 nan 8.360 nan 0.000 0.432 798 E N 1.903 122.329 120.200 0.377 0.000 2.207 798 E HA 0.305 4.612 4.350 -0.072 0.000 0.270 798 E C -1.246 175.580 176.600 0.376 0.000 0.927 798 E CA -0.784 55.843 56.400 0.379 0.000 0.799 798 E CB 1.572 31.403 29.700 0.218 0.000 1.172 798 E HN 0.399 nan 8.360 nan 0.000 0.404 799 H N 0.086 119.315 119.070 0.265 0.000 2.865 799 H HA 0.352 4.864 4.556 -0.072 0.000 0.362 799 H C -1.446 173.957 175.328 0.124 0.000 1.114 799 H CA -0.463 55.643 56.048 0.097 0.000 1.208 799 H CB 1.494 31.210 29.762 -0.078 0.000 1.727 799 H HN 0.331 nan 8.280 nan 0.000 0.534 800 T N 4.747 119.073 114.554 -0.380 0.000 2.829 800 T HA 0.522 4.829 4.350 -0.072 0.000 0.282 800 T C -0.678 173.764 174.700 -0.431 0.000 0.990 800 T CA -0.639 61.305 62.100 -0.261 0.000 1.028 800 T CB 0.985 69.788 68.868 -0.108 0.000 0.951 800 T HN 0.348 nan 8.240 nan 0.000 0.460 801 V N 3.032 122.854 119.914 -0.152 0.000 2.577 801 V HA 0.399 4.476 4.120 -0.072 0.000 0.303 801 V C 0.193 176.331 176.094 0.072 0.000 1.042 801 V CA -0.906 61.380 62.300 -0.024 0.000 0.872 801 V CB 2.161 34.100 31.823 0.194 0.000 0.998 801 V HN 0.956 nan 8.190 nan 0.000 0.423 802 T N 4.418 119.001 114.554 0.049 0.000 2.780 802 T HA 0.299 4.606 4.350 -0.072 0.000 0.294 802 T C -0.399 174.368 174.700 0.113 0.000 0.949 802 T CA 0.011 62.149 62.100 0.064 0.000 1.074 802 T CB -0.029 68.835 68.868 -0.007 0.000 0.910 802 T HN 0.680 nan 8.240 nan 0.000 0.501 803 H N 4.393 123.479 119.070 0.026 0.000 2.587 803 H HA 0.430 4.943 4.556 -0.071 0.000 0.325 803 H C -1.201 174.126 175.328 -0.002 0.000 1.012 803 H CA -0.696 55.355 56.048 0.005 0.000 1.213 803 H CB 0.628 30.352 29.762 -0.062 0.000 1.431 803 H HN 0.442 nan 8.280 nan 0.000 0.492 804 L N 5.103 126.176 121.223 -0.249 0.000 2.305 804 L HA 0.323 4.620 4.340 -0.072 0.000 0.284 804 L C -0.075 176.734 176.870 -0.101 0.000 1.013 804 L CA -0.462 54.367 54.840 -0.019 0.000 0.819 804 L CB 2.019 44.116 42.059 0.063 0.000 1.227 804 L HN 0.502 nan 8.230 nan 0.000 0.417 805 Q N 2.932 122.738 119.800 0.011 0.000 2.341 805 Q HA 0.266 4.563 4.340 -0.072 0.000 0.268 805 Q C -1.656 174.357 176.000 0.023 0.000 1.013 805 Q CA -0.741 55.042 55.803 -0.033 0.000 0.798 805 Q CB 1.893 30.609 28.738 -0.036 0.000 1.253 805 Q HN 0.524 nan 8.270 nan 0.000 0.457 806 Y N 4.053 124.220 120.300 -0.221 0.000 2.365 806 Y HA 0.187 4.694 4.550 -0.072 0.000 0.340 806 Y C 0.644 176.499 175.900 -0.075 0.000 1.016 806 Y CA 0.198 58.093 58.100 -0.341 0.000 1.196 806 Y CB 1.040 39.163 38.460 -0.561 0.000 1.167 806 Y HN 0.549 nan 8.280 nan 0.000 0.509 807 V N 1.890 121.600 119.914 -0.341 0.000 3.605 807 V HA 0.368 4.445 4.120 -0.072 0.000 0.284 807 V C 1.188 177.204 176.094 -0.130 0.000 1.386 807 V CA 0.951 63.170 62.300 -0.134 0.000 1.053 807 V CB 0.077 31.850 31.823 -0.084 0.000 0.857 807 V HN 0.779 nan 8.190 nan 0.000 0.436 808 A N -0.874 121.739 122.820 -0.345 0.000 2.275 808 A HA 0.210 4.487 4.320 -0.072 0.000 0.212 808 A C 0.751 178.424 177.584 0.148 0.000 1.201 808 A CA -0.402 51.554 52.037 -0.135 0.000 0.843 808 A CB -0.364 18.489 19.000 -0.244 0.000 0.873 808 A HN 0.688 nan 8.150 nan 0.000 0.492 809 W N 2.980 124.371 121.300 0.153 0.000 2.253 809 W HA 0.265 4.880 4.660 -0.074 0.000 0.322 809 W C -2.511 174.006 176.519 -0.003 0.000 1.342 809 W CA -1.963 55.437 57.345 0.092 0.000 1.218 809 W CB 0.756 30.240 29.460 0.039 0.000 1.205 809 W HN 0.132 nan 8.180 nan 0.000 0.551 810 P HA -0.001 nan 4.420 nan 0.000 0.272 810 P C 0.182 177.571 177.300 0.148 0.000 1.230 810 P CA 0.202 63.321 63.100 0.032 0.000 0.788 810 P CB 1.131 32.780 31.700 -0.085 0.000 0.949 811 D N -1.100 119.345 120.400 0.074 0.000 2.269 811 D HA -0.060 4.537 4.640 -0.072 0.000 0.208 811 D C 0.418 176.580 176.300 -0.230 0.000 0.963 811 D CA 1.457 55.432 54.000 -0.041 0.000 0.864 811 D CB -0.073 40.681 40.800 -0.077 0.000 0.936 811 D HN 0.445 nan 8.370 nan 0.000 0.505 812 H N -1.202 117.908 119.070 0.067 0.000 2.572 812 H HA 0.473 4.986 4.556 -0.072 0.000 0.359 812 H C 1.264 176.612 175.328 0.033 0.000 1.134 812 H CA -0.056 56.024 56.048 0.052 0.000 1.187 812 H CB 1.811 31.590 29.762 0.027 0.000 1.597 812 H HN 0.112 nan 8.280 nan 0.000 0.524 813 G N 1.211 110.109 108.800 0.164 0.000 2.566 813 G HA2 -0.239 3.678 3.960 -0.072 0.000 0.280 813 G HA3 -0.239 3.678 3.960 -0.072 0.000 0.280 813 G C -0.226 174.672 174.900 -0.004 0.000 1.225 813 G CA 0.493 45.638 45.100 0.074 0.000 0.966 813 G HN 0.932 nan 8.290 nan 0.000 0.560 814 V N -3.531 116.241 119.914 -0.235 0.000 3.040 814 V HA 0.817 4.893 4.120 -0.072 0.000 0.312 814 V C -2.610 173.033 176.094 -0.753 0.000 1.115 814 V CA -1.894 59.962 62.300 -0.740 0.000 0.998 814 V CB 1.717 33.136 31.823 -0.673 0.000 1.042 814 V HN 0.784 nan 8.190 nan 0.000 0.433 815 P HA 0.128 nan 4.420 nan 0.000 0.263 815 P C -0.104 177.085 177.300 -0.184 0.000 1.175 815 P CA 0.385 63.159 63.100 -0.544 0.000 0.761 815 P CB 0.393 31.787 31.700 -0.511 0.000 0.794 816 D N 0.424 120.763 120.400 -0.101 0.000 2.144 816 D HA -0.097 4.500 4.640 -0.072 0.000 0.200 816 D C 0.368 176.679 176.300 0.018 0.000 0.978 816 D CA 1.669 55.652 54.000 -0.028 0.000 0.833 816 D CB -0.019 40.764 40.800 -0.028 0.000 0.961 816 D HN 0.382 nan 8.370 nan 0.000 0.470 817 D N -0.825 119.594 120.400 0.032 0.000 2.492 817 D HA 0.195 4.791 4.640 -0.072 0.000 0.248 817 D C 0.191 176.562 176.300 0.118 0.000 1.101 817 D CA -0.328 53.706 54.000 0.057 0.000 0.840 817 D CB 1.659 42.485 40.800 0.043 0.000 1.209 817 D HN -0.298 nan 8.370 nan 0.000 0.524 818 S N 1.464 117.237 115.700 0.122 0.000 2.561 818 S HA -0.086 4.341 4.470 -0.072 0.000 0.225 818 S C 1.844 176.570 174.600 0.210 0.000 0.977 818 S CA 0.126 58.440 58.200 0.189 0.000 0.926 818 S CB 0.169 63.338 63.200 -0.052 0.000 0.769 818 S HN 0.514 nan 8.310 nan 0.000 0.533 819 S N 2.309 118.097 115.700 0.148 0.000 2.359 819 S HA -0.203 4.224 4.470 -0.072 0.000 0.222 819 S C 1.552 176.276 174.600 0.206 0.000 1.038 819 S CA 1.652 59.935 58.200 0.138 0.000 1.051 819 S CB -0.463 62.795 63.200 0.097 0.000 0.944 819 S HN 0.429 nan 8.310 nan 0.000 0.433 820 D N -0.060 120.491 120.400 0.251 0.000 2.123 820 D HA -0.074 4.523 4.640 -0.072 0.000 0.196 820 D C 1.559 178.159 176.300 0.499 0.000 0.992 820 D CA 0.893 55.099 54.000 0.343 0.000 0.833 820 D CB -0.473 40.517 40.800 0.317 0.000 0.954 820 D HN 0.479 nan 8.370 nan 0.000 0.455 821 F N 1.021 121.181 119.950 0.350 0.000 2.186 821 F HA -0.061 4.422 4.527 -0.072 0.000 0.299 821 F C 2.092 178.049 175.800 0.261 0.000 1.090 821 F CA 0.897 59.053 58.000 0.261 0.000 1.307 821 F CB -0.169 38.940 39.000 0.182 0.000 1.019 821 F HN -0.103 nan 8.300 nan 0.000 0.489 822 L N -0.219 121.139 121.223 0.225 0.000 2.056 822 L HA -0.199 4.098 4.340 -0.072 0.000 0.207 822 L C 2.417 179.311 176.870 0.040 0.000 1.078 822 L CA 1.563 56.449 54.840 0.075 0.000 0.749 822 L CB -0.769 41.346 42.059 0.093 0.000 0.901 822 L HN 0.133 nan 8.230 nan 0.000 0.433 823 E N -0.350 119.928 120.200 0.130 0.000 2.118 823 E HA -0.264 4.043 4.350 -0.072 0.000 0.195 823 E C 2.023 178.708 176.600 0.142 0.000 0.992 823 E CA 1.366 57.853 56.400 0.145 0.000 0.804 823 E CB -0.088 29.742 29.700 0.218 0.000 0.741 823 E HN 0.356 nan 8.360 nan 0.000 0.458 824 F N 0.777 120.715 119.950 -0.020 0.000 2.102 824 F HA -0.198 4.286 4.527 -0.071 0.000 0.298 824 F C 2.045 177.686 175.800 -0.265 0.000 1.105 824 F CA 1.034 58.919 58.000 -0.192 0.000 1.239 824 F CB -0.329 38.585 39.000 -0.143 0.000 0.991 824 F HN -0.194 nan 8.300 nan 0.000 0.474 825 V N 1.059 120.738 119.914 -0.391 0.000 2.407 825 V HA -0.331 3.745 4.120 -0.072 0.000 0.248 825 V C 2.213 178.146 176.094 -0.268 0.000 1.055 825 V CA 2.052 64.099 62.300 -0.423 0.000 1.049 825 V CB -0.946 30.672 31.823 -0.341 0.000 0.662 825 V HN 0.366 nan 8.190 nan 0.000 0.455 826 N N -0.406 118.207 118.700 -0.145 0.000 2.104 826 N HA -0.214 4.483 4.740 -0.072 0.000 0.190 826 N C 1.783 177.264 175.510 -0.048 0.000 1.024 826 N CA 1.773 54.782 53.050 -0.068 0.000 0.853 826 N CB -0.521 37.962 38.487 -0.007 0.000 1.008 826 N HN 0.613 nan 8.380 nan 0.000 0.424 827 Y N 2.068 122.226 120.300 -0.236 0.000 2.163 827 Y HA -0.092 4.413 4.550 -0.074 0.000 0.288 827 Y C 2.268 177.974 175.900 -0.323 0.000 1.136 827 Y CA 0.688 58.639 58.100 -0.249 0.000 1.147 827 Y CB -0.655 37.634 38.460 -0.284 0.000 0.987 827 Y HN -0.204 nan 8.280 nan 0.000 0.509 828 V N 1.214 120.774 119.914 -0.590 0.000 2.282 828 V HA -0.371 3.706 4.120 -0.072 0.000 0.249 828 V C 2.509 178.392 176.094 -0.352 0.000 1.057 828 V CA 2.451 64.395 62.300 -0.592 0.000 1.032 828 V CB -0.665 30.805 31.823 -0.588 0.000 0.645 828 V HN 0.348 nan 8.190 nan 0.000 0.447 829 R N 0.762 121.116 120.500 -0.244 0.000 2.105 829 R HA -0.164 4.133 4.340 -0.072 0.000 0.239 829 R C 2.575 178.795 176.300 -0.132 0.000 1.135 829 R CA 1.748 57.755 56.100 -0.155 0.000 0.967 829 R CB -0.668 29.570 30.300 -0.103 0.000 0.861 829 R HN 0.716 nan 8.270 nan 0.000 0.442 830 S N 0.711 116.342 115.700 -0.115 0.000 2.419 830 S HA -0.072 4.354 4.470 -0.072 0.000 0.233 830 S C 1.844 176.386 174.600 -0.097 0.000 1.016 830 S CA 0.930 59.093 58.200 -0.062 0.000 0.974 830 S CB -0.160 63.061 63.200 0.035 0.000 0.786 830 S HN 0.275 nan 8.310 nan 0.000 0.492 831 L N 0.219 121.327 121.223 -0.192 0.000 2.554 831 L HA 0.317 4.614 4.340 -0.072 0.000 0.225 831 L C 1.479 178.251 176.870 -0.163 0.000 1.104 831 L CA -0.289 54.435 54.840 -0.193 0.000 0.866 831 L CB -0.138 41.731 42.059 -0.316 0.000 1.047 831 L HN 0.221 nan 8.230 nan 0.000 0.468 832 R N 1.066 121.466 120.500 -0.167 0.000 2.623 832 R HA 0.228 4.525 4.340 -0.072 0.000 0.271 832 R C -0.951 175.280 176.300 -0.115 0.000 1.043 832 R CA 0.022 56.029 56.100 -0.154 0.000 1.083 832 R CB 0.776 30.976 30.300 -0.166 0.000 0.974 832 R HN -0.150 nan 8.270 nan 0.000 0.436 833 V N 3.877 123.726 119.914 -0.107 0.000 2.581 833 V HA 0.078 4.155 4.120 -0.072 0.000 0.303 833 V C -0.220 175.825 176.094 -0.083 0.000 1.041 833 V CA -0.823 61.428 62.300 -0.081 0.000 0.907 833 V CB 1.713 33.496 31.823 -0.066 0.000 0.994 833 V HN 0.831 nan 8.190 nan 0.000 0.442 834 D N 3.176 123.535 120.400 -0.067 0.000 2.533 834 D HA 0.025 4.621 4.640 -0.072 0.000 0.236 834 D C 1.053 177.313 176.300 -0.067 0.000 1.137 834 D CA 1.703 55.664 54.000 -0.064 0.000 0.867 834 D CB 0.553 41.323 40.800 -0.049 0.000 1.170 834 D HN 1.068 nan 8.370 nan 0.000 0.474 835 S N 1.361 117.016 115.700 -0.074 0.000 3.382 835 S HA -0.299 4.128 4.470 -0.072 0.000 0.293 835 S C 0.186 174.739 174.600 -0.077 0.000 1.262 835 S CA 1.221 59.378 58.200 -0.071 0.000 0.969 835 S CB -1.851 61.314 63.200 -0.058 0.000 1.136 835 S HN 0.692 nan 8.310 nan 0.000 0.635 836 E N 1.750 121.896 120.200 -0.089 0.000 2.176 836 E HA 0.563 4.870 4.350 -0.072 0.000 0.267 836 E C -2.866 173.669 176.600 -0.108 0.000 0.893 836 E CA -2.754 53.596 56.400 -0.085 0.000 0.761 836 E CB 1.489 31.145 29.700 -0.075 0.000 1.133 836 E HN 0.250 nan 8.360 nan 0.000 0.409 837 P HA 0.050 nan 4.420 nan 0.000 0.274 837 P C -0.933 176.301 177.300 -0.110 0.000 1.231 837 P CA -0.368 62.673 63.100 -0.098 0.000 0.790 837 P CB 0.769 32.466 31.700 -0.005 0.000 0.951 838 V N 3.701 123.521 119.914 -0.156 0.000 2.394 838 V HA 0.171 4.248 4.120 -0.072 0.000 0.282 838 V C 0.268 176.362 176.094 -0.000 0.000 1.031 838 V CA -0.655 61.582 62.300 -0.104 0.000 0.881 838 V CB 1.170 32.897 31.823 -0.160 0.000 0.982 838 V HN 0.380 nan 8.190 nan 0.000 0.451 839 L N 7.366 128.582 121.223 -0.011 0.000 2.313 839 L HA 0.519 4.816 4.340 -0.072 0.000 0.282 839 L C -0.296 176.615 176.870 0.067 0.000 1.092 839 L CA 0.574 55.417 54.840 0.005 0.000 0.831 839 L CB 1.115 43.124 42.059 -0.083 0.000 1.159 839 L HN 0.455 nan 8.230 nan 0.000 0.442 840 V N 5.409 125.386 119.914 0.105 0.000 2.588 840 V HA 0.583 4.660 4.120 -0.072 0.000 0.304 840 V C -0.837 175.340 176.094 0.139 0.000 1.042 840 V CA -0.634 61.721 62.300 0.090 0.000 0.877 840 V CB 1.650 33.526 31.823 0.087 0.000 0.996 840 V HN 1.011 nan 8.190 nan 0.000 0.425 841 H N 1.903 121.010 119.070 0.061 0.000 2.980 841 H HA 0.862 5.375 4.556 -0.071 0.000 0.367 841 H C -0.218 175.131 175.328 0.036 0.000 1.206 841 H CA -0.372 55.707 56.048 0.051 0.000 1.126 841 H CB 1.504 31.317 29.762 0.085 0.000 1.838 841 H HN 0.791 nan 8.280 nan 0.000 0.552 842 C N 0.610 120.002 119.300 0.153 0.000 4.212 842 C HA 0.640 5.057 4.460 -0.072 0.000 0.235 842 C C 1.955 177.062 174.990 0.194 0.000 3.607 842 C CA 0.356 59.414 59.018 0.066 0.000 1.820 842 C CB 0.785 28.466 27.740 -0.097 0.000 4.340 842 C HN 0.972 nan 8.230 nan 0.000 0.498 843 S N 1.602 117.370 115.700 0.114 0.000 2.356 843 S HA 0.166 4.593 4.470 -0.072 0.000 0.219 843 S C 1.721 176.485 174.600 0.273 0.000 1.036 843 S CA 1.265 59.588 58.200 0.205 0.000 0.965 843 S CB -0.980 62.353 63.200 0.222 0.000 0.864 843 S HN 1.437 nan 8.310 nan 0.000 0.471 844 A N 0.487 123.414 122.820 0.178 0.000 2.220 844 A HA 0.609 4.886 4.320 -0.072 0.000 0.211 844 A C 1.680 179.306 177.584 0.071 0.000 1.176 844 A CA 0.500 52.636 52.037 0.166 0.000 0.834 844 A CB -0.846 18.112 19.000 -0.071 0.000 0.868 844 A HN 1.583 nan 8.150 nan 0.000 0.488 845 G N 0.009 108.837 108.800 0.046 0.000 2.176 845 G HA2 -0.298 3.619 3.960 -0.072 0.000 0.252 845 G HA3 -0.298 3.619 3.960 -0.072 0.000 0.252 845 G C 0.657 175.546 174.900 -0.019 0.000 1.024 845 G CA 0.906 46.021 45.100 0.025 0.000 0.755 845 G HN 1.298 nan 8.290 nan 0.000 0.507 846 I N -4.769 115.775 120.570 -0.044 0.000 4.398 846 I HA 0.483 4.610 4.170 -0.072 0.000 0.310 846 I C 1.916 178.000 176.117 -0.055 0.000 1.232 846 I CA 0.796 62.068 61.300 -0.047 0.000 1.312 846 I CB -0.272 37.700 38.000 -0.047 0.000 1.347 846 I HN 0.057 nan 8.210 nan 0.000 0.454 847 G N 1.691 110.434 108.800 -0.096 0.000 2.624 847 G HA2 0.044 3.960 3.960 -0.072 0.000 0.216 847 G HA3 0.044 3.960 3.960 -0.072 0.000 0.216 847 G C 1.613 176.405 174.900 -0.180 0.000 1.274 847 G CA 0.271 45.304 45.100 -0.113 0.000 0.856 847 G HN 0.150 nan 8.290 nan 0.000 0.555 848 R N -0.081 120.213 120.500 -0.342 0.000 2.115 848 R HA -0.007 4.289 4.340 -0.072 0.000 0.230 848 R C 2.803 178.963 176.300 -0.234 0.000 1.111 848 R CA 1.532 57.317 56.100 -0.525 0.000 0.976 848 R CB -0.559 29.241 30.300 -0.834 0.000 0.870 848 R HN 0.289 nan 8.270 nan 0.000 0.445 849 T N -0.032 114.433 114.554 -0.149 0.000 2.720 849 T HA -0.130 4.177 4.350 -0.072 0.000 0.268 849 T C 1.903 176.563 174.700 -0.068 0.000 1.037 849 T CA 1.570 63.624 62.100 -0.075 0.000 1.144 849 T CB -0.467 68.370 68.868 -0.053 0.000 0.864 849 T HN 0.543 nan 8.240 nan 0.000 0.444 850 G N 0.963 109.730 108.800 -0.054 0.000 2.418 850 G HA2 -0.162 3.755 3.960 -0.072 0.000 0.217 850 G HA3 -0.162 3.755 3.960 -0.072 0.000 0.217 850 G C 1.713 176.631 174.900 0.030 0.000 1.158 850 G CA 0.820 45.910 45.100 -0.017 0.000 0.771 850 G HN 0.430 nan 8.290 nan 0.000 0.545 851 V N 1.286 121.230 119.914 0.050 0.000 2.287 851 V HA -0.164 3.913 4.120 -0.072 0.000 0.248 851 V C 2.679 178.917 176.094 0.239 0.000 1.053 851 V CA 1.600 63.989 62.300 0.149 0.000 1.027 851 V CB -0.529 31.379 31.823 0.142 0.000 0.646 851 V HN 0.357 nan 8.190 nan 0.000 0.447 852 L N 0.307 121.673 121.223 0.238 0.000 1.994 852 L HA -0.126 4.171 4.340 -0.072 0.000 0.208 852 L C 2.491 179.413 176.870 0.088 0.000 1.071 852 L CA 2.204 57.205 54.840 0.269 0.000 0.745 852 L CB -0.921 41.264 42.059 0.210 0.000 0.892 852 L HN 0.231 nan 8.230 nan 0.000 0.431 853 V N 0.294 120.165 119.914 -0.071 0.000 2.332 853 V HA -0.299 3.778 4.120 -0.072 0.000 0.248 853 V C 2.686 178.756 176.094 -0.040 0.000 1.055 853 V CA 2.172 64.326 62.300 -0.244 0.000 1.038 853 V CB -1.102 30.406 31.823 -0.526 0.000 0.651 853 V HN 0.515 nan 8.190 nan 0.000 0.450 854 T N -0.478 114.089 114.554 0.022 0.000 2.746 854 T HA -0.184 4.123 4.350 -0.072 0.000 0.267 854 T C 1.974 176.719 174.700 0.075 0.000 1.039 854 T CA 1.488 63.626 62.100 0.062 0.000 1.142 854 T CB -0.279 68.639 68.868 0.085 0.000 0.866 854 T HN 0.170 nan 8.240 nan 0.000 0.444 855 M N 1.077 120.743 119.600 0.110 0.000 2.086 855 M HA -0.042 4.394 4.480 -0.072 0.000 0.261 855 M C 2.358 178.696 176.300 0.064 0.000 1.067 855 M CA 1.439 56.801 55.300 0.105 0.000 1.116 855 M CB -1.078 31.637 32.600 0.192 0.000 1.348 855 M HN 0.375 nan 8.290 nan 0.000 0.407 856 E N -0.537 119.705 120.200 0.071 0.000 2.077 856 E HA -0.164 4.143 4.350 -0.072 0.000 0.193 856 E C 1.662 178.308 176.600 0.077 0.000 0.989 856 E CA 1.907 58.347 56.400 0.066 0.000 0.800 856 E CB 0.145 29.921 29.700 0.126 0.000 0.746 856 E HN 0.437 nan 8.360 nan 0.000 0.452 857 T N 0.573 115.185 114.554 0.097 0.000 2.708 857 T HA -0.136 4.170 4.350 -0.072 0.000 0.266 857 T C 1.913 176.650 174.700 0.062 0.000 1.037 857 T CA 1.380 63.533 62.100 0.089 0.000 1.146 857 T CB -0.385 68.540 68.868 0.095 0.000 0.865 857 T HN 0.356 nan 8.240 nan 0.000 0.435 858 A N 1.218 124.069 122.820 0.051 0.000 1.933 858 A HA -0.023 4.253 4.320 -0.072 0.000 0.218 858 A C 2.335 179.937 177.584 0.030 0.000 1.175 858 A CA 1.428 53.486 52.037 0.035 0.000 0.628 858 A CB -0.696 18.314 19.000 0.016 0.000 0.814 858 A HN 0.460 nan 8.150 nan 0.000 0.444 859 M N -1.240 118.375 119.600 0.026 0.000 2.175 859 M HA -0.161 4.276 4.480 -0.072 0.000 0.264 859 M C 2.266 178.573 176.300 0.012 0.000 1.063 859 M CA 1.146 56.454 55.300 0.013 0.000 1.119 859 M CB -0.525 32.076 32.600 0.002 0.000 1.377 859 M HN 0.561 nan 8.290 nan 0.000 0.415 860 C N 0.255 119.566 119.300 0.019 0.000 2.446 860 C HA -0.096 4.321 4.460 -0.072 0.000 0.277 860 C C 2.623 177.626 174.990 0.022 0.000 1.275 860 C CA 0.598 59.626 59.018 0.017 0.000 1.727 860 C CB -1.029 26.725 27.740 0.024 0.000 2.010 860 C HN 0.511 nan 8.230 nan 0.000 0.486 861 L N 0.300 121.543 121.223 0.033 0.000 2.027 861 L HA -0.140 4.157 4.340 -0.072 0.000 0.206 861 L C 2.739 179.630 176.870 0.034 0.000 1.074 861 L CA 1.737 56.600 54.840 0.039 0.000 0.745 861 L CB -1.201 40.889 42.059 0.052 0.000 0.898 861 L HN 0.320 nan 8.230 nan 0.000 0.433 862 T N -0.920 113.654 114.554 0.032 0.000 2.684 862 T HA -0.283 4.024 4.350 -0.072 0.000 0.267 862 T C 1.763 176.463 174.700 -0.001 0.000 1.036 862 T CA 1.729 63.846 62.100 0.027 0.000 1.148 862 T CB -0.218 68.667 68.868 0.028 0.000 0.863 862 T HN 0.367 nan 8.240 nan 0.000 0.436 863 E N 0.551 120.749 120.200 -0.003 0.000 2.160 863 E HA -0.155 4.152 4.350 -0.072 0.000 0.195 863 E C 1.803 178.397 176.600 -0.011 0.000 0.991 863 E CA 0.825 57.217 56.400 -0.013 0.000 0.810 863 E CB 0.152 29.845 29.700 -0.010 0.000 0.742 863 E HN 0.169 nan 8.360 nan 0.000 0.466 864 R N 0.410 120.910 120.500 0.000 0.000 2.388 864 R HA 0.051 4.348 4.340 -0.072 0.000 0.247 864 R C 0.269 176.573 176.300 0.007 0.000 0.931 864 R CA 0.236 56.337 56.100 0.003 0.000 1.082 864 R CB -0.344 29.961 30.300 0.009 0.000 1.135 864 R HN 0.168 nan 8.270 nan 0.000 0.525 865 N N 0.789 119.493 118.700 0.006 0.000 2.758 865 N HA -0.181 4.516 4.740 -0.072 0.000 0.248 865 N C -1.257 174.273 175.510 0.035 0.000 1.076 865 N CA 0.457 53.515 53.050 0.013 0.000 0.696 865 N CB -1.295 37.193 38.487 0.001 0.000 0.979 865 N HN 0.250 nan 8.380 nan 0.000 0.550 866 L N 0.207 121.456 121.223 0.043 0.000 2.334 866 L HA 0.668 4.965 4.340 -0.072 0.000 0.272 866 L C -1.589 175.323 176.870 0.069 0.000 1.020 866 L CA -1.937 52.937 54.840 0.057 0.000 0.812 866 L CB 1.328 43.419 42.059 0.054 0.000 1.264 866 L HN 0.034 nan 8.230 nan 0.000 0.439 867 P HA 0.196 nan 4.420 nan 0.000 0.271 867 P C -0.930 176.417 177.300 0.078 0.000 1.216 867 P CA 0.153 63.303 63.100 0.084 0.000 0.776 867 P CB 0.790 32.628 31.700 0.230 0.000 0.881 868 I N 3.218 123.723 120.570 -0.107 0.000 2.410 868 I HA 0.247 4.374 4.170 -0.072 0.000 0.286 868 I C -0.640 175.313 176.117 -0.274 0.000 1.009 868 I CA -0.730 60.524 61.300 -0.077 0.000 1.111 868 I CB 1.061 39.016 38.000 -0.075 0.000 1.262 868 I HN 0.252 nan 8.210 nan 0.000 0.443 869 Y N 7.229 127.542 120.300 0.023 0.000 2.555 869 Y HA 0.321 4.830 4.550 -0.069 0.000 0.326 869 Y C -1.861 174.073 175.900 0.057 0.000 0.984 869 Y CA -2.109 56.010 58.100 0.032 0.000 1.298 869 Y CB 0.875 39.356 38.460 0.035 0.000 1.094 869 Y HN 0.426 nan 8.280 nan 0.000 0.500 870 P HA -0.226 nan 4.420 nan 0.000 0.216 870 P C 1.882 179.357 177.300 0.292 0.000 1.150 870 P CA 1.111 64.305 63.100 0.156 0.000 0.837 870 P CB 0.516 32.224 31.700 0.012 0.000 0.786 871 L N 0.022 121.442 121.223 0.327 0.000 2.131 871 L HA -0.163 4.134 4.340 -0.072 0.000 0.210 871 L C 1.320 178.276 176.870 0.142 0.000 1.092 871 L CA 2.222 57.212 54.840 0.251 0.000 0.759 871 L CB -1.241 40.940 42.059 0.202 0.000 0.903 871 L HN -0.021 nan 8.230 nan 0.000 0.435 872 D N -0.047 120.444 120.400 0.152 0.000 2.117 872 D HA -0.163 4.434 4.640 -0.072 0.000 0.198 872 D C 2.294 178.655 176.300 0.102 0.000 0.982 872 D CA 1.249 55.308 54.000 0.098 0.000 0.828 872 D CB 0.012 40.868 40.800 0.094 0.000 0.967 872 D HN 0.393 nan 8.370 nan 0.000 0.464 873 I N 0.425 121.075 120.570 0.134 0.000 2.226 873 I HA -0.214 3.912 4.170 -0.072 0.000 0.245 873 I C 2.406 178.591 176.117 0.114 0.000 1.100 873 I CA 0.566 61.936 61.300 0.118 0.000 1.374 873 I CB -0.143 37.928 38.000 0.119 0.000 1.057 873 I HN -0.116 nan 8.210 nan 0.000 0.413 874 V N 0.781 120.782 119.914 0.145 0.000 2.295 874 V HA -0.275 3.802 4.120 -0.072 0.000 0.246 874 V C 2.633 178.773 176.094 0.078 0.000 1.049 874 V CA 1.890 64.274 62.300 0.141 0.000 1.024 874 V CB -0.793 31.160 31.823 0.217 0.000 0.648 874 V HN 0.408 nan 8.190 nan 0.000 0.447 875 R N 0.424 120.943 120.500 0.031 0.000 2.091 875 R HA -0.260 4.037 4.340 -0.072 0.000 0.238 875 R C 2.376 178.722 176.300 0.078 0.000 1.136 875 R CA 2.115 58.200 56.100 -0.024 0.000 0.959 875 R CB -0.219 30.029 30.300 -0.086 0.000 0.856 875 R HN 0.390 nan 8.270 nan 0.000 0.437 876 K N 0.636 121.085 120.400 0.082 0.000 2.063 876 K HA -0.103 4.173 4.320 -0.072 0.000 0.208 876 K C 1.999 178.665 176.600 0.110 0.000 1.048 876 K CA 1.873 58.217 56.287 0.095 0.000 0.928 876 K CB -0.184 32.366 32.500 0.083 0.000 0.713 876 K HN 0.200 nan 8.250 nan 0.000 0.442 877 M N -0.106 119.554 119.600 0.100 0.000 2.117 877 M HA -0.112 4.324 4.480 -0.072 0.000 0.262 877 M C 2.160 178.547 176.300 0.144 0.000 1.065 877 M CA 1.638 56.995 55.300 0.096 0.000 1.114 877 M CB -0.228 32.407 32.600 0.058 0.000 1.361 877 M HN 0.083 nan 8.290 nan 0.000 0.408 878 R N 0.258 120.856 120.500 0.165 0.000 2.189 878 R HA -0.101 4.195 4.340 -0.072 0.000 0.223 878 R C 1.151 177.673 176.300 0.370 0.000 1.092 878 R CA 0.867 57.113 56.100 0.242 0.000 0.989 878 R CB -0.376 30.056 30.300 0.220 0.000 0.876 878 R HN 0.363 nan 8.270 nan 0.000 0.457 879 D N 0.460 121.030 120.400 0.284 0.000 2.350 879 D HA -0.109 4.488 4.640 -0.072 0.000 0.216 879 D C 1.374 177.780 176.300 0.177 0.000 0.968 879 D CA 1.105 55.210 54.000 0.175 0.000 0.894 879 D CB 0.215 41.087 40.800 0.120 0.000 0.909 879 D HN 0.382 nan 8.370 nan 0.000 0.520 880 Q N -1.025 118.965 119.800 0.317 0.000 2.342 880 Q HA 0.221 4.518 4.340 -0.072 0.000 0.261 880 Q C 0.590 176.823 176.000 0.387 0.000 0.841 880 Q CA -0.087 55.911 55.803 0.326 0.000 0.969 880 Q CB 1.745 30.603 28.738 0.199 0.000 1.136 880 Q HN -0.071 nan 8.270 nan 0.000 0.528 881 R N 0.600 121.261 120.500 0.268 0.000 2.510 881 R HA 0.549 4.846 4.340 -0.072 0.000 0.287 881 R C -1.587 174.688 176.300 -0.043 0.000 1.084 881 R CA -0.253 55.838 56.100 -0.015 0.000 0.934 881 R CB 1.446 31.734 30.300 -0.021 0.000 1.201 881 R HN 0.101 nan 8.270 nan 0.000 0.431 882 A N 3.842 126.481 122.820 -0.302 0.000 2.425 882 A HA 0.315 4.591 4.320 -0.072 0.000 0.242 882 A C 0.821 178.385 177.584 -0.033 0.000 1.077 882 A CA 0.342 52.332 52.037 -0.078 0.000 0.781 882 A CB -0.012 18.898 19.000 -0.149 0.000 1.020 882 A HN 1.120 nan 8.150 nan 0.000 0.494 883 M N -0.917 118.698 119.600 0.026 0.000 2.970 883 M HA -0.156 4.281 4.480 -0.072 0.000 0.202 883 M C 0.005 176.318 176.300 0.022 0.000 0.601 883 M CA 0.493 55.796 55.300 0.005 0.000 0.767 883 M CB -1.846 30.739 32.600 -0.025 0.000 2.747 883 M HN 0.677 nan 8.290 nan 0.000 0.312 884 M N 1.352 120.975 119.600 0.038 0.000 2.251 884 M HA 0.166 4.603 4.480 -0.072 0.000 0.343 884 M C 0.905 177.268 176.300 0.105 0.000 1.245 884 M CA 0.822 56.149 55.300 0.046 0.000 1.061 884 M CB 0.151 32.776 32.600 0.042 0.000 1.723 884 M HN 0.209 nan 8.290 nan 0.000 0.449 885 V N 3.202 123.178 119.914 0.103 0.000 4.190 885 V HA -0.250 3.827 4.120 -0.072 0.000 0.437 885 V C 1.074 177.319 176.094 0.252 0.000 0.680 885 V CA 0.956 63.361 62.300 0.175 0.000 1.799 885 V CB -1.553 30.425 31.823 0.258 0.000 2.188 885 V HN 1.070 nan 8.190 nan 0.000 0.488 886 Q N 1.968 121.859 119.800 0.151 0.000 2.123 886 Q HA -0.007 4.289 4.340 -0.072 0.000 0.196 886 Q C 1.165 177.292 176.000 0.212 0.000 0.958 886 Q CA 1.548 57.425 55.803 0.123 0.000 0.841 886 Q CB 0.464 29.212 28.738 0.017 0.000 0.915 886 Q HN 1.048 nan 8.270 nan 0.000 0.455 887 T N -3.433 111.261 114.554 0.233 0.000 2.932 887 T HA 0.361 4.668 4.350 -0.072 0.000 0.289 887 T C 0.629 175.509 174.700 0.301 0.000 1.039 887 T CA -0.528 61.716 62.100 0.240 0.000 1.024 887 T CB 1.785 70.733 68.868 0.134 0.000 1.090 887 T HN -0.072 nan 8.240 nan 0.000 0.496 888 S N 0.944 116.836 115.700 0.321 0.000 2.399 888 S HA -0.081 4.346 4.470 -0.072 0.000 0.231 888 S C 2.288 176.940 174.600 0.087 0.000 1.022 888 S CA 1.305 59.633 58.200 0.214 0.000 0.983 888 S CB -0.600 62.748 63.200 0.246 0.000 0.803 888 S HN 0.757 nan 8.310 nan 0.000 0.480 889 S N 1.451 117.214 115.700 0.104 0.000 2.368 889 S HA -0.159 4.268 4.470 -0.072 0.000 0.225 889 S C 2.009 176.670 174.600 0.102 0.000 1.030 889 S CA 1.134 59.386 58.200 0.086 0.000 0.999 889 S CB -0.287 62.962 63.200 0.081 0.000 0.844 889 S HN 0.532 nan 8.310 nan 0.000 0.459 890 Q N -0.769 119.098 119.800 0.111 0.000 2.050 890 Q HA -0.145 4.152 4.340 -0.072 0.000 0.202 890 Q C 1.959 178.027 176.000 0.114 0.000 0.980 890 Q CA 1.678 57.568 55.803 0.145 0.000 0.840 890 Q CB -0.288 28.524 28.738 0.124 0.000 0.898 890 Q HN 0.622 nan 8.270 nan 0.000 0.424 891 Y N 1.545 121.704 120.300 -0.236 0.000 2.145 891 Y HA -0.244 4.265 4.550 -0.070 0.000 0.286 891 Y C 2.283 178.040 175.900 -0.238 0.000 1.145 891 Y CA 1.729 59.559 58.100 -0.451 0.000 1.148 891 Y CB -0.034 37.649 38.460 -1.295 0.000 0.981 891 Y HN -0.083 nan 8.280 nan 0.000 0.507 892 K N -0.663 119.665 120.400 -0.121 0.000 2.063 892 K HA -0.254 4.023 4.320 -0.072 0.000 0.208 892 K C 2.189 178.729 176.600 -0.100 0.000 1.048 892 K CA 1.745 57.961 56.287 -0.120 0.000 0.928 892 K CB -0.704 31.788 32.500 -0.013 0.000 0.713 892 K HN 0.362 nan 8.250 nan 0.000 0.442 893 F N 1.266 121.130 119.950 -0.143 0.000 2.095 893 F HA -0.222 4.264 4.527 -0.067 0.000 0.298 893 F C 1.799 177.518 175.800 -0.135 0.000 1.104 893 F CA 1.390 59.312 58.000 -0.130 0.000 1.232 893 F CB -0.382 38.549 39.000 -0.115 0.000 0.987 893 F HN -0.190 nan 8.300 nan 0.000 0.475 894 V N -0.235 119.608 119.914 -0.119 0.000 2.287 894 V HA -0.393 3.684 4.120 -0.072 0.000 0.248 894 V C 2.679 178.578 176.094 -0.325 0.000 1.053 894 V CA 1.987 64.166 62.300 -0.202 0.000 1.027 894 V CB -1.145 30.605 31.823 -0.122 0.000 0.646 894 V HN 0.610 nan 8.190 nan 0.000 0.447 895 C N -0.195 118.860 119.300 -0.407 0.000 2.413 895 C HA -0.177 4.240 4.460 -0.072 0.000 0.277 895 C C 2.699 177.520 174.990 -0.281 0.000 1.228 895 C CA 1.228 60.021 59.018 -0.376 0.000 1.731 895 C CB -1.104 26.372 27.740 -0.441 0.000 2.042 895 C HN 0.632 nan 8.230 nan 0.000 0.468 896 E N 0.909 120.944 120.200 -0.275 0.000 2.085 896 E HA -0.184 4.123 4.350 -0.072 0.000 0.194 896 E C 2.360 178.810 176.600 -0.251 0.000 0.994 896 E CA 1.368 57.630 56.400 -0.232 0.000 0.801 896 E CB -0.310 29.264 29.700 -0.210 0.000 0.743 896 E HN 0.671 nan 8.360 nan 0.000 0.453 897 A N 1.240 123.836 122.820 -0.374 0.000 1.908 897 A HA -0.197 4.080 4.320 -0.072 0.000 0.218 897 A C 2.184 179.664 177.584 -0.173 0.000 1.181 897 A CA 1.174 53.014 52.037 -0.328 0.000 0.627 897 A CB -0.607 18.091 19.000 -0.502 0.000 0.818 897 A HN 0.156 nan 8.150 nan 0.000 0.445 898 I N -0.358 120.111 120.570 -0.168 0.000 2.226 898 I HA -0.281 3.846 4.170 -0.072 0.000 0.245 898 I C 3.022 179.098 176.117 -0.068 0.000 1.100 898 I CA 1.338 62.577 61.300 -0.100 0.000 1.374 898 I CB -0.394 37.532 38.000 -0.122 0.000 1.057 898 I HN 0.394 nan 8.210 nan 0.000 0.413 899 L N -0.113 121.043 121.223 -0.112 0.000 2.141 899 L HA -0.128 4.169 4.340 -0.072 0.000 0.209 899 L C 2.610 179.477 176.870 -0.005 0.000 1.094 899 L CA 1.771 56.557 54.840 -0.090 0.000 0.763 899 L CB -1.459 40.517 42.059 -0.139 0.000 0.908 899 L HN 0.184 nan 8.230 nan 0.000 0.437 900 R N -0.081 120.397 120.500 -0.037 0.000 2.070 900 R HA -0.127 4.169 4.340 -0.072 0.000 0.233 900 R C 2.446 178.758 176.300 0.021 0.000 1.137 900 R CA 1.885 57.977 56.100 -0.014 0.000 0.945 900 R CB -0.572 29.699 30.300 -0.047 0.000 0.845 900 R HN 0.727 nan 8.270 nan 0.000 0.430 901 V N -1.349 118.574 119.914 0.016 0.000 2.407 901 V HA -0.264 3.813 4.120 -0.072 0.000 0.248 901 V C 2.017 178.137 176.094 0.045 0.000 1.055 901 V CA 1.753 64.066 62.300 0.021 0.000 1.049 901 V CB -1.133 30.698 31.823 0.012 0.000 0.662 901 V HN 0.305 nan 8.190 nan 0.000 0.455 902 Y N 2.216 122.486 120.300 -0.050 0.000 2.070 902 Y HA -0.201 4.344 4.550 -0.009 0.000 0.280 902 Y C 2.601 178.478 175.900 -0.040 0.000 1.148 902 Y CA 2.542 60.614 58.100 -0.047 0.000 1.125 902 Y CB -0.427 37.998 38.460 -0.059 0.000 0.975 902 Y HN 0.349 nan 8.280 nan 0.000 0.492 903 E N 0.246 120.603 120.200 0.262 0.000 2.204 903 E HA -0.047 4.260 4.350 -0.072 0.000 0.194 903 E C 1.096 177.707 176.600 0.019 0.000 0.989 903 E CA 0.665 57.157 56.400 0.152 0.000 0.824 903 E CB -0.112 29.670 29.700 0.137 0.000 0.756 903 E HN 0.632 nan 8.360 nan 0.000 0.477 904 E N 0.000 120.203 120.200 0.005 0.000 2.725 904 E HA 0.000 4.307 4.350 -0.072 0.000 0.291 904 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 904 E CB 0.000 29.698 29.700 -0.002 0.000 0.812 904 E HN 0.000 nan 8.360 nan 0.000 0.440