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 2iv9_1_A DATA FIRST_RESID 702 DATA SEQUENCE MAPGGYVAPK AVWLPAVKAK GLEISGTFTH RQGHIYMEMN FTNKALQHMT DATA SEQUENCE DFAIQFNKNS FGVIPSTPLA IHTPLMPNQS IDVSLPLNTL GPVMKMEPLN DATA SEQUENCE NLQVAVKNNI DVFYFSCLIP LNVLFVEDGK MERQVFLATW KDIPNENELQ DATA SEQUENCE FQIKECHLNA DTVSSKLQNN NVYTIAKRNV EGQDMLYQSL KLTNGIWILA DATA SEQUENCE ELRIQPGNPN YTLSLKCRAP EVSQYIYQVY DSILKN 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 702 M HA 0.000 nan 4.480 nan 0.000 0.227 702 M C 0.000 176.316 176.300 0.027 0.000 1.140 702 M CA 0.000 55.325 55.300 0.041 0.000 0.988 702 M CB 0.000 32.616 32.600 0.027 0.000 1.302 703 A N 4.825 127.662 122.820 0.028 0.000 2.435 703 A HA 1.005 5.343 4.320 0.031 0.000 0.304 703 A C -3.058 174.531 177.584 0.009 0.000 1.064 703 A CA -1.498 50.547 52.037 0.013 0.000 0.727 703 A CB 1.666 20.669 19.000 0.005 0.000 1.284 703 A HN 0.435 nan 8.150 nan 0.000 0.415 704 P HA 0.345 nan 4.420 nan 0.000 0.265 704 P C 1.093 178.388 177.300 -0.008 0.000 1.193 704 P CA 1.962 65.060 63.100 -0.003 0.000 0.765 704 P CB 0.849 32.547 31.700 -0.003 0.000 0.823 705 G N 1.538 110.326 108.800 -0.020 0.000 2.345 705 G HA2 0.073 4.052 3.960 0.031 0.000 0.218 705 G HA3 0.073 4.052 3.960 0.031 0.000 0.218 705 G C 0.515 175.420 174.900 0.010 0.000 1.058 705 G CA 0.121 45.206 45.100 -0.026 0.000 0.632 705 G HN 1.053 nan 8.290 nan 0.000 0.508 706 G N -0.955 107.858 108.800 0.022 0.000 2.472 706 G HA2 0.277 4.256 3.960 0.031 0.000 0.205 706 G HA3 0.277 4.256 3.960 0.031 0.000 0.205 706 G C -0.243 174.706 174.900 0.081 0.000 1.270 706 G CA 0.148 45.280 45.100 0.053 0.000 0.974 706 G HN 1.819 nan 8.290 nan 0.000 0.542 707 Y N 0.815 121.105 120.300 -0.017 0.000 2.436 707 Y HA 0.510 5.079 4.550 0.030 0.000 0.336 707 Y C 0.491 176.392 175.900 0.002 0.000 1.049 707 Y CA -0.214 57.877 58.100 -0.014 0.000 1.294 707 Y CB 0.750 39.193 38.460 -0.029 0.000 1.179 707 Y HN 0.522 nan 8.280 nan 0.000 0.520 708 V N 7.139 126.668 119.914 -0.643 0.000 2.384 708 V HA 0.621 4.760 4.120 0.031 0.000 0.287 708 V C 0.182 175.744 176.094 -0.886 0.000 1.020 708 V CA -0.899 61.068 62.300 -0.554 0.000 0.850 708 V CB 0.874 32.555 31.823 -0.237 0.000 0.987 708 V HN 1.009 nan 8.190 nan 0.000 0.436 709 A N 8.036 130.467 122.820 -0.648 0.000 2.407 709 A HA 0.645 4.984 4.320 0.031 0.000 0.248 709 A C -2.043 175.436 177.584 -0.174 0.000 1.082 709 A CA -1.061 50.769 52.037 -0.344 0.000 0.785 709 A CB -0.177 18.809 19.000 -0.024 0.000 1.020 709 A HN 0.661 nan 8.150 nan 0.000 0.489 710 P HA 0.074 nan 4.420 nan 0.000 0.268 710 P C -0.585 176.654 177.300 -0.102 0.000 1.208 710 P CA -0.080 62.967 63.100 -0.088 0.000 0.777 710 P CB 0.362 32.034 31.700 -0.047 0.000 0.875 711 K N 0.746 121.050 120.400 -0.160 0.000 2.489 711 K HA 0.351 4.690 4.320 0.031 0.000 0.278 711 K C 0.285 176.746 176.600 -0.231 0.000 1.000 711 K CA 0.151 56.279 56.287 -0.265 0.000 1.012 711 K CB 0.234 32.550 32.500 -0.307 0.000 0.903 711 K HN 0.522 nan 8.250 nan 0.000 0.485 712 A N 2.504 125.140 122.820 -0.308 0.000 2.355 712 A HA 0.385 4.724 4.320 0.031 0.000 0.324 712 A C -0.461 176.908 177.584 -0.358 0.000 1.117 712 A CA -0.833 51.088 52.037 -0.193 0.000 0.785 712 A CB 1.148 20.166 19.000 0.030 0.000 1.254 712 A HN 0.443 nan 8.150 nan 0.000 0.453 713 V N 2.412 122.213 119.914 -0.188 0.000 2.485 713 V HA -0.041 4.097 4.120 0.031 0.000 0.287 713 V C 0.427 176.502 176.094 -0.032 0.000 1.022 713 V CA 0.483 62.673 62.300 -0.184 0.000 1.067 713 V CB -0.218 31.539 31.823 -0.110 0.000 0.967 713 V HN 1.007 nan 8.190 nan 0.000 0.479 714 W N 3.977 125.094 121.300 -0.305 0.000 2.640 714 W HA 0.350 5.027 4.660 0.029 0.000 0.271 714 W C 0.245 176.441 176.519 -0.538 0.000 1.218 714 W CA -0.228 56.857 57.345 -0.432 0.000 1.382 714 W CB 0.171 29.190 29.460 -0.735 0.000 1.067 714 W HN 0.399 nan 8.180 nan 0.000 0.590 715 L N 1.974 122.991 121.223 -0.342 0.000 2.415 715 L HA 0.482 4.841 4.340 0.031 0.000 0.268 715 L C -2.723 174.028 176.870 -0.198 0.000 0.984 715 L CA -1.907 52.774 54.840 -0.265 0.000 0.853 715 L CB 1.420 43.273 42.059 -0.345 0.000 1.215 715 L HN -0.366 nan 8.230 nan 0.000 0.419 716 P HA 0.214 nan 4.420 nan 0.000 0.275 716 P C 0.276 177.498 177.300 -0.129 0.000 1.227 716 P CA -0.178 62.858 63.100 -0.106 0.000 0.781 716 P CB 1.194 32.859 31.700 -0.057 0.000 0.906 717 A N 3.362 126.106 122.820 -0.127 0.000 1.986 717 A HA -0.193 4.146 4.320 0.031 0.000 0.220 717 A C 1.840 179.354 177.584 -0.116 0.000 1.171 717 A CA 2.227 54.183 52.037 -0.134 0.000 0.640 717 A CB -1.737 17.204 19.000 -0.097 0.000 0.811 717 A HN 0.439 nan 8.150 nan 0.000 0.451 718 V N -0.455 119.412 119.914 -0.077 0.000 2.490 718 V HA -0.215 3.924 4.120 0.031 0.000 0.250 718 V C 1.996 178.066 176.094 -0.040 0.000 1.061 718 V CA 2.085 64.357 62.300 -0.047 0.000 1.064 718 V CB -0.702 31.106 31.823 -0.026 0.000 0.670 718 V HN 0.487 nan 8.190 nan 0.000 0.461 719 K N 0.366 120.735 120.400 -0.052 0.000 2.404 719 K HA 0.391 4.729 4.320 0.031 0.000 0.194 719 K C 1.091 177.653 176.600 -0.064 0.000 1.023 719 K CA 0.804 57.082 56.287 -0.014 0.000 1.094 719 K CB 0.612 33.127 32.500 0.025 0.000 0.841 719 K HN 0.479 nan 8.250 nan 0.000 0.523 720 A N 1.326 123.993 122.820 -0.254 0.000 2.585 720 A HA 0.167 4.506 4.320 0.031 0.000 0.281 720 A C -0.400 176.772 177.584 -0.687 0.000 0.945 720 A CA -0.414 51.155 52.037 -0.779 0.000 1.031 720 A CB -0.003 18.393 19.000 -1.007 0.000 1.221 720 A HN 0.212 nan 8.150 nan 0.000 0.496 721 K N -0.737 119.527 120.400 -0.226 0.000 3.077 721 K HA -0.258 4.081 4.320 0.031 0.000 0.264 721 K C 1.006 177.544 176.600 -0.104 0.000 1.008 721 K CA 0.821 57.061 56.287 -0.078 0.000 0.740 721 K CB -2.103 30.443 32.500 0.076 0.000 1.273 721 K HN 1.817 nan 8.250 nan 0.000 0.477 722 G N -0.454 108.267 108.800 -0.132 0.000 2.254 722 G HA2 -0.280 3.698 3.960 0.031 0.000 0.225 722 G HA3 -0.280 3.698 3.960 0.031 0.000 0.225 722 G C -0.076 174.758 174.900 -0.110 0.000 1.003 722 G CA -0.057 44.989 45.100 -0.090 0.000 0.622 722 G HN 0.283 nan 8.290 nan 0.000 0.507 723 L N 2.101 123.206 121.223 -0.196 0.000 2.313 723 L HA 0.742 5.100 4.340 0.031 0.000 0.282 723 L C 0.191 176.925 176.870 -0.226 0.000 1.092 723 L CA -0.412 54.324 54.840 -0.175 0.000 0.831 723 L CB 0.985 42.924 42.059 -0.201 0.000 1.159 723 L HN 0.318 nan 8.230 nan 0.000 0.442 724 E N 5.399 125.489 120.200 -0.183 0.000 2.158 724 E HA 0.528 4.897 4.350 0.031 0.000 0.271 724 E C -1.336 175.084 176.600 -0.300 0.000 0.911 724 E CA -0.500 55.771 56.400 -0.216 0.000 0.767 724 E CB 0.988 30.596 29.700 -0.154 0.000 1.120 724 E HN 0.690 nan 8.360 nan 0.000 0.405 725 I N 3.892 124.231 120.570 -0.385 0.000 2.436 725 I HA 0.283 4.472 4.170 0.031 0.000 0.289 725 I C -0.425 175.426 176.117 -0.443 0.000 1.010 725 I CA -0.683 60.321 61.300 -0.493 0.000 1.098 725 I CB 1.849 39.450 38.000 -0.666 0.000 1.266 725 I HN 0.484 nan 8.210 nan 0.000 0.434 726 S N 3.961 119.390 115.700 -0.451 0.000 2.568 726 S HA 0.983 5.471 4.470 0.031 0.000 0.302 726 S C -0.395 173.661 174.600 -0.906 0.000 1.082 726 S CA -0.711 57.111 58.200 -0.631 0.000 1.009 726 S CB 2.426 65.371 63.200 -0.426 0.000 1.069 726 S HN 0.887 nan 8.310 nan 0.000 0.500 727 G N -0.359 107.495 108.800 -1.576 0.000 2.649 727 G HA2 0.693 4.672 3.960 0.031 0.000 0.290 727 G HA3 0.693 4.672 3.960 0.031 0.000 0.290 727 G C -1.179 172.980 174.900 -1.235 0.000 1.426 727 G CA -0.350 43.678 45.100 -1.787 0.000 0.794 727 G HN 0.970 nan 8.290 nan 0.000 0.483 728 T N -1.459 112.734 114.554 -0.602 0.000 2.711 728 T HA 0.714 5.083 4.350 0.031 0.000 0.302 728 T C -1.932 172.721 174.700 -0.078 0.000 1.373 728 T CA -0.479 61.574 62.100 -0.078 0.000 1.000 728 T CB 1.158 69.975 68.868 -0.085 0.000 1.483 728 T HN 0.393 nan 8.240 nan 0.000 0.499 729 F N 1.387 121.440 119.950 0.172 0.000 2.546 729 F HA 0.684 5.228 4.527 0.028 0.000 0.320 729 F C 0.762 176.618 175.800 0.093 0.000 1.076 729 F CA -0.456 57.642 58.000 0.164 0.000 0.928 729 F CB 2.534 41.613 39.000 0.131 0.000 1.189 729 F HN 0.672 nan 8.300 nan 0.000 0.465 730 T N -1.981 112.768 114.554 0.324 0.000 2.901 730 T HA 0.441 4.810 4.350 0.031 0.000 0.293 730 T C -1.497 173.408 174.700 0.342 0.000 1.084 730 T CA -0.702 61.551 62.100 0.255 0.000 1.008 730 T CB 1.928 70.917 68.868 0.203 0.000 1.170 730 T HN 0.813 nan 8.240 nan 0.000 0.509 731 H N 0.896 120.055 119.070 0.147 0.000 2.970 731 H HA 0.459 5.034 4.556 0.031 0.000 0.315 731 H C -0.991 174.422 175.328 0.143 0.000 0.992 731 H CA -0.863 55.260 56.048 0.125 0.000 1.363 731 H CB 0.702 30.487 29.762 0.038 0.000 1.532 731 H HN 0.521 nan 8.280 nan 0.000 0.514 732 R N 4.278 124.873 120.500 0.158 0.000 2.483 732 R HA 0.113 4.471 4.340 0.031 0.000 0.303 732 R C -0.471 175.899 176.300 0.117 0.000 0.987 732 R CA -0.824 55.336 56.100 0.100 0.000 0.881 732 R CB 1.670 32.081 30.300 0.185 0.000 1.177 732 R HN 0.679 nan 8.270 nan 0.000 0.451 733 Q N 1.071 120.860 119.800 -0.019 0.000 2.452 733 Q HA -0.253 4.106 4.340 0.031 0.000 0.318 733 Q C 0.772 176.782 176.000 0.015 0.000 1.386 733 Q CA 1.378 57.200 55.803 0.031 0.000 0.872 733 Q CB -1.772 27.038 28.738 0.120 0.000 1.151 733 Q HN 1.251 nan 8.270 nan 0.000 0.417 734 G N -0.993 107.731 108.800 -0.126 0.000 2.383 734 G HA2 -0.295 3.684 3.960 0.031 0.000 0.229 734 G HA3 -0.295 3.684 3.960 0.031 0.000 0.229 734 G C 0.060 174.904 174.900 -0.094 0.000 1.089 734 G CA 0.310 45.325 45.100 -0.142 0.000 0.640 734 G HN 0.596 nan 8.290 nan 0.000 0.510 735 H N 0.650 119.771 119.070 0.085 0.000 2.487 735 H HA 0.590 5.164 4.556 0.031 0.000 0.333 735 H C 0.276 175.567 175.328 -0.062 0.000 1.114 735 H CA -0.055 55.957 56.048 -0.060 0.000 1.310 735 H CB 1.326 30.959 29.762 -0.216 0.000 1.462 735 H HN 0.272 nan 8.280 nan 0.000 0.516 736 I N 3.124 123.639 120.570 -0.091 0.000 2.385 736 I HA 0.197 4.386 4.170 0.031 0.000 0.294 736 I C -0.705 175.238 176.117 -0.290 0.000 0.988 736 I CA -0.420 60.854 61.300 -0.043 0.000 1.265 736 I CB 0.674 38.671 38.000 -0.005 0.000 1.388 736 I HN 0.394 nan 8.210 nan 0.000 0.480 737 Y N 4.874 125.307 120.300 0.222 0.000 2.512 737 Y HA 0.456 5.024 4.550 0.030 0.000 0.348 737 Y C -0.107 175.902 175.900 0.181 0.000 0.990 737 Y CA -0.893 57.311 58.100 0.173 0.000 1.033 737 Y CB 2.018 40.538 38.460 0.100 0.000 1.259 737 Y HN 0.428 nan 8.280 nan 0.000 0.461 738 M N 3.782 123.554 119.600 0.287 0.000 2.069 738 M HA 0.345 4.843 4.480 0.031 0.000 0.349 738 M C -1.229 175.119 176.300 0.080 0.000 1.194 738 M CA -0.069 55.266 55.300 0.059 0.000 1.081 738 M CB 0.323 33.018 32.600 0.158 0.000 1.500 738 M HN 0.676 nan 8.290 nan 0.000 0.438 739 E N 6.469 126.655 120.200 -0.023 0.000 2.115 739 E HA 0.419 4.787 4.350 0.031 0.000 0.282 739 E C -1.091 175.422 176.600 -0.145 0.000 0.987 739 E CA -0.176 56.187 56.400 -0.061 0.000 0.797 739 E CB 1.638 31.290 29.700 -0.081 0.000 1.086 739 E HN 0.739 nan 8.360 nan 0.000 0.397 740 M N 2.305 121.860 119.600 -0.074 0.000 2.644 740 M HA 0.318 4.816 4.480 0.031 0.000 0.304 740 M C -0.418 175.871 176.300 -0.017 0.000 1.215 740 M CA -0.836 54.429 55.300 -0.059 0.000 0.871 740 M CB 2.339 35.079 32.600 0.232 0.000 1.740 740 M HN 0.309 nan 8.290 nan 0.000 0.464 741 N N 1.387 120.068 118.700 -0.032 0.000 2.354 741 N HA 0.414 5.173 4.740 0.031 0.000 0.287 741 N C -2.197 173.391 175.510 0.130 0.000 1.016 741 N CA -0.233 52.827 53.050 0.016 0.000 0.871 741 N CB 1.225 39.656 38.487 -0.095 0.000 1.299 741 N HN 0.363 nan 8.380 nan 0.000 0.482 742 F N 1.322 121.163 119.950 -0.181 0.000 2.415 742 F HA 0.374 4.923 4.527 0.037 0.000 0.348 742 F C 0.561 176.281 175.800 -0.132 0.000 1.119 742 F CA -0.351 57.544 58.000 -0.176 0.000 1.069 742 F CB 1.767 40.599 39.000 -0.280 0.000 1.124 742 F HN 0.170 nan 8.300 nan 0.000 0.472 743 T N 2.971 117.532 114.554 0.012 0.000 2.812 743 T HA 0.195 4.564 4.350 0.031 0.000 0.282 743 T C -0.553 174.157 174.700 0.017 0.000 0.990 743 T CA -0.837 61.266 62.100 0.005 0.000 0.960 743 T CB 1.144 69.989 68.868 -0.038 0.000 0.948 743 T HN 0.338 nan 8.240 nan 0.000 0.438 744 N N 2.418 121.150 118.700 0.053 0.000 2.437 744 N HA 0.175 4.934 4.740 0.031 0.000 0.243 744 N C 0.317 175.844 175.510 0.028 0.000 1.041 744 N CA -0.334 52.756 53.050 0.066 0.000 0.940 744 N CB 0.548 39.106 38.487 0.118 0.000 1.133 744 N HN 0.483 nan 8.380 nan 0.000 0.506 745 K N 1.461 121.862 120.400 0.001 0.000 2.437 745 K HA 0.287 4.625 4.320 0.031 0.000 0.205 745 K C 0.086 176.684 176.600 -0.003 0.000 1.026 745 K CA -0.352 55.929 56.287 -0.008 0.000 1.153 745 K CB 0.646 33.129 32.500 -0.029 0.000 0.863 745 K HN 0.495 nan 8.250 nan 0.000 0.502 746 A N 0.383 123.209 122.820 0.010 0.000 2.247 746 A HA 0.426 4.764 4.320 0.031 0.000 0.313 746 A C 0.769 178.369 177.584 0.026 0.000 1.109 746 A CA -0.490 51.556 52.037 0.014 0.000 0.890 746 A CB 0.415 19.423 19.000 0.014 0.000 1.239 746 A HN 0.234 nan 8.150 nan 0.000 0.506 747 L N -1.185 120.054 121.223 0.026 0.000 2.585 747 L HA 0.175 4.534 4.340 0.031 0.000 0.226 747 L C 0.781 177.682 176.870 0.050 0.000 1.113 747 L CA 0.356 55.216 54.840 0.034 0.000 0.876 747 L CB -0.043 42.032 42.059 0.025 0.000 1.072 747 L HN 0.755 nan 8.230 nan 0.000 0.468 748 Q N 0.410 120.239 119.800 0.048 0.000 2.345 748 Q HA 0.227 4.586 4.340 0.031 0.000 0.268 748 Q C -0.230 175.813 176.000 0.073 0.000 1.054 748 Q CA -0.731 55.108 55.803 0.059 0.000 0.835 748 Q CB 1.025 29.765 28.738 0.004 0.000 1.339 748 Q HN 0.205 nan 8.270 nan 0.000 0.447 749 H N 2.093 121.186 119.070 0.038 0.000 2.671 749 H HA 0.386 4.962 4.556 0.032 0.000 0.372 749 H C -0.850 174.511 175.328 0.055 0.000 1.227 749 H CA -0.105 55.976 56.048 0.055 0.000 1.426 749 H CB 0.609 30.403 29.762 0.052 0.000 1.480 749 H HN 0.630 nan 8.280 nan 0.000 0.611 750 M N 1.748 121.409 119.600 0.100 0.000 2.393 750 M HA 0.316 4.814 4.480 0.031 0.000 0.316 750 M C -0.518 175.809 176.300 0.044 0.000 1.087 750 M CA -0.480 54.818 55.300 -0.003 0.000 0.937 750 M CB 2.408 35.111 32.600 0.172 0.000 1.668 750 M HN 0.965 nan 8.290 nan 0.000 0.438 751 T N -2.956 111.466 114.554 -0.220 0.000 2.681 751 T HA 0.484 4.853 4.350 0.031 0.000 0.296 751 T C -0.830 173.669 174.700 -0.334 0.000 1.157 751 T CA -0.794 61.238 62.100 -0.114 0.000 1.025 751 T CB 1.257 70.138 68.868 0.022 0.000 1.441 751 T HN 0.696 nan 8.240 nan 0.000 0.504 752 D N -0.283 120.056 120.400 -0.102 0.000 2.723 752 D HA -0.127 4.532 4.640 0.031 0.000 0.236 752 D C -0.866 175.375 176.300 -0.097 0.000 1.138 752 D CA 0.648 54.603 54.000 -0.076 0.000 0.676 752 D CB -1.817 38.929 40.800 -0.091 0.000 1.069 752 D HN 0.487 nan 8.370 nan 0.000 0.430 753 F N 0.629 120.612 119.950 0.054 0.000 2.484 753 F HA 0.480 5.024 4.527 0.028 0.000 0.360 753 F C 1.165 176.997 175.800 0.054 0.000 1.101 753 F CA 0.308 58.359 58.000 0.086 0.000 1.251 753 F CB 1.043 40.095 39.000 0.087 0.000 1.132 753 F HN 0.116 nan 8.300 nan 0.000 0.570 754 A N 4.148 127.138 122.820 0.283 0.000 2.604 754 A HA 0.784 5.122 4.320 0.031 0.000 0.295 754 A C -1.801 175.895 177.584 0.187 0.000 1.067 754 A CA -0.596 51.541 52.037 0.167 0.000 0.683 754 A CB 1.412 20.461 19.000 0.081 0.000 1.281 754 A HN 0.735 nan 8.150 nan 0.000 0.407 755 I N -0.061 120.585 120.570 0.128 0.000 2.730 755 I HA 0.642 4.830 4.170 0.031 0.000 0.298 755 I C -0.944 175.194 176.117 0.035 0.000 1.089 755 I CA -0.329 61.051 61.300 0.134 0.000 1.041 755 I CB 2.165 40.282 38.000 0.194 0.000 1.235 755 I HN 0.815 nan 8.210 nan 0.000 0.423 756 Q N 4.927 124.770 119.800 0.071 0.000 2.379 756 Q HA 0.509 4.868 4.340 0.031 0.000 0.278 756 Q C -1.810 174.353 176.000 0.272 0.000 1.068 756 Q CA -0.674 55.158 55.803 0.048 0.000 0.816 756 Q CB 2.798 31.564 28.738 0.047 0.000 1.387 756 Q HN 0.388 nan 8.270 nan 0.000 0.413 757 F N 0.908 120.858 119.950 -0.000 0.000 2.450 757 F HA 0.377 4.923 4.527 0.031 0.000 0.332 757 F C 0.614 176.407 175.800 -0.011 0.000 1.093 757 F CA -1.532 56.456 58.000 -0.019 0.000 1.003 757 F CB 1.065 40.065 39.000 -0.001 0.000 1.151 757 F HN 0.460 nan 8.300 nan 0.000 0.474 758 N N 2.113 120.902 118.700 0.149 0.000 2.453 758 N HA -0.001 4.758 4.740 0.031 0.000 0.253 758 N C -0.289 175.263 175.510 0.071 0.000 1.252 758 N CA -0.066 53.030 53.050 0.076 0.000 0.917 758 N CB 0.558 39.054 38.487 0.016 0.000 1.117 758 N HN 0.439 nan 8.380 nan 0.000 0.442 759 K N 1.372 121.797 120.400 0.043 0.000 2.559 759 K HA -0.076 4.263 4.320 0.031 0.000 0.279 759 K C -0.159 176.438 176.600 -0.006 0.000 0.967 759 K CA 0.558 56.858 56.287 0.023 0.000 1.000 759 K CB -0.132 32.369 32.500 0.001 0.000 0.890 759 K HN 0.803 nan 8.250 nan 0.000 0.501 760 N N -1.575 117.115 118.700 -0.016 0.000 2.934 760 N HA 0.140 4.898 4.740 0.031 0.000 0.253 760 N C -0.243 175.209 175.510 -0.097 0.000 1.466 760 N CA -0.887 52.132 53.050 -0.052 0.000 0.858 760 N CB 1.007 39.470 38.487 -0.040 0.000 1.459 760 N HN 0.148 nan 8.380 nan 0.000 0.532 761 S N -0.972 114.624 115.700 -0.173 0.000 2.402 761 S HA 0.039 4.528 4.470 0.031 0.000 0.229 761 S C 0.343 174.609 174.600 -0.558 0.000 1.021 761 S CA 1.050 59.007 58.200 -0.405 0.000 0.974 761 S CB -0.575 62.273 63.200 -0.586 0.000 0.800 761 S HN 0.513 nan 8.310 nan 0.000 0.484 762 F N 0.592 120.494 119.950 -0.079 0.000 2.639 762 F HA 0.375 4.920 4.527 0.030 0.000 0.302 762 F C 1.556 177.333 175.800 -0.038 0.000 1.097 762 F CA -0.180 57.781 58.000 -0.065 0.000 1.294 762 F CB -0.017 38.930 39.000 -0.089 0.000 1.027 762 F HN 0.227 nan 8.300 nan 0.000 0.550 763 G N 1.145 109.990 108.800 0.075 0.000 2.198 763 G HA2 -0.270 3.709 3.960 0.031 0.000 0.260 763 G HA3 -0.270 3.709 3.960 0.031 0.000 0.260 763 G C 0.106 175.069 174.900 0.106 0.000 1.025 763 G CA 0.124 45.265 45.100 0.068 0.000 0.769 763 G HN 0.158 nan 8.290 nan 0.000 0.507 764 V N 0.501 120.500 119.914 0.143 0.000 2.637 764 V HA 0.615 4.754 4.120 0.031 0.000 0.296 764 V C 0.847 177.127 176.094 0.309 0.000 1.046 764 V CA 0.601 63.021 62.300 0.199 0.000 1.066 764 V CB 1.584 33.521 31.823 0.189 0.000 0.968 764 V HN 0.517 nan 8.190 nan 0.000 0.483 765 I N 5.748 126.463 120.570 0.242 0.000 2.842 765 I HA 0.456 4.645 4.170 0.031 0.000 0.297 765 I C -2.779 173.261 176.117 -0.129 0.000 1.380 765 I CA -2.165 59.166 61.300 0.052 0.000 1.018 765 I CB 3.183 41.192 38.000 0.016 0.000 1.311 765 I HN 0.455 nan 8.210 nan 0.000 0.439 766 P HA 0.205 nan 4.420 nan 0.000 0.269 766 P C -0.388 176.833 177.300 -0.131 0.000 1.209 766 P CA -0.025 62.903 63.100 -0.287 0.000 0.776 766 P CB 0.798 32.255 31.700 -0.404 0.000 0.876 767 S N -0.627 115.033 115.700 -0.067 0.000 2.501 767 S HA 0.066 4.555 4.470 0.031 0.000 0.220 767 S C 0.769 175.351 174.600 -0.030 0.000 0.997 767 S CA 0.617 58.797 58.200 -0.033 0.000 0.919 767 S CB -0.313 62.882 63.200 -0.009 0.000 0.778 767 S HN 0.734 nan 8.310 nan 0.000 0.523 768 T N -0.284 114.246 114.554 -0.040 0.000 2.843 768 T HA 0.586 4.954 4.350 0.031 0.000 0.302 768 T C -3.438 171.234 174.700 -0.046 0.000 1.232 768 T CA -2.041 60.040 62.100 -0.031 0.000 1.009 768 T CB 1.198 70.057 68.868 -0.015 0.000 1.254 768 T HN -0.269 nan 8.240 nan 0.000 0.504 769 P HA 0.352 nan 4.420 nan 0.000 0.272 769 P C -0.635 176.638 177.300 -0.045 0.000 1.223 769 P CA -0.789 62.290 63.100 -0.035 0.000 0.784 769 P CB 0.246 31.934 31.700 -0.019 0.000 0.923 770 L N 1.971 123.173 121.223 -0.035 0.000 2.477 770 L HA 0.313 4.671 4.340 0.031 0.000 0.272 770 L C 0.170 176.975 176.870 -0.108 0.000 1.157 770 L CA 0.351 55.154 54.840 -0.062 0.000 0.889 770 L CB -0.743 41.315 42.059 -0.002 0.000 1.158 770 L HN 0.455 nan 8.230 nan 0.000 0.473 771 A N 7.311 130.017 122.820 -0.191 0.000 2.664 771 A HA 0.581 4.920 4.320 0.031 0.000 0.338 771 A C -0.456 176.886 177.584 -0.403 0.000 1.280 771 A CA -0.374 51.451 52.037 -0.352 0.000 0.809 771 A CB -0.288 18.501 19.000 -0.351 0.000 1.114 771 A HN 0.620 nan 8.150 nan 0.000 0.479 772 I N 1.919 122.303 120.570 -0.309 0.000 2.347 772 I HA 0.237 4.425 4.170 0.031 0.000 0.283 772 I C 0.644 176.704 176.117 -0.095 0.000 1.058 772 I CA -0.204 60.972 61.300 -0.206 0.000 1.202 772 I CB 0.710 38.588 38.000 -0.203 0.000 1.386 772 I HN 0.754 nan 8.210 nan 0.000 0.475 773 H N 2.413 121.490 119.070 0.013 0.000 2.548 773 H HA 0.137 4.712 4.556 0.032 0.000 0.265 773 H C 0.132 175.482 175.328 0.036 0.000 0.969 773 H CA 0.196 56.260 56.048 0.027 0.000 1.155 773 H CB 0.478 30.244 29.762 0.008 0.000 1.394 773 H HN 0.401 nan 8.280 nan 0.000 0.570 774 T N 1.855 116.489 114.554 0.132 0.000 2.823 774 T HA 0.237 4.606 4.350 0.031 0.000 0.279 774 T C -2.419 172.358 174.700 0.129 0.000 0.998 774 T CA -1.651 60.509 62.100 0.100 0.000 0.994 774 T CB 1.883 70.784 68.868 0.056 0.000 0.960 774 T HN -0.047 nan 8.240 nan 0.000 0.448 775 P HA 0.102 nan 4.420 nan 0.000 0.264 775 P C -0.737 176.681 177.300 0.197 0.000 1.183 775 P CA -0.567 62.663 63.100 0.217 0.000 0.763 775 P CB 0.335 32.141 31.700 0.176 0.000 0.807 776 L N 5.001 126.395 121.223 0.285 0.000 2.312 776 L HA 0.194 4.553 4.340 0.031 0.000 0.287 776 L C -0.030 176.968 176.870 0.214 0.000 1.091 776 L CA 0.065 55.043 54.840 0.229 0.000 0.846 776 L CB -0.434 41.810 42.059 0.308 0.000 1.219 776 L HN 0.261 nan 8.230 nan 0.000 0.439 777 M N 6.046 125.729 119.600 0.138 0.000 2.226 777 M HA 0.283 4.782 4.480 0.031 0.000 0.324 777 M C -1.963 174.400 176.300 0.105 0.000 1.112 777 M CA -2.606 52.766 55.300 0.120 0.000 1.176 777 M CB -0.645 31.990 32.600 0.057 0.000 1.430 777 M HN 0.303 nan 8.290 nan 0.000 0.462 778 P HA 0.009 nan 4.420 nan 0.000 0.262 778 P C 0.331 177.657 177.300 0.044 0.000 1.182 778 P CA 0.833 63.973 63.100 0.067 0.000 0.761 778 P CB 0.187 31.922 31.700 0.058 0.000 0.795 779 N N 0.398 119.118 118.700 0.034 0.000 2.936 779 N HA -0.220 4.539 4.740 0.031 0.000 0.236 779 N C -0.240 175.280 175.510 0.016 0.000 0.930 779 N CA 1.103 54.164 53.050 0.017 0.000 0.966 779 N CB -1.194 37.299 38.487 0.010 0.000 1.090 779 N HN 0.534 nan 8.380 nan 0.000 0.592 780 Q N 0.101 119.918 119.800 0.029 0.000 2.340 780 Q HA 0.403 4.761 4.340 0.031 0.000 0.249 780 Q C -0.644 175.367 176.000 0.018 0.000 0.957 780 Q CA 0.134 55.950 55.803 0.023 0.000 0.882 780 Q CB 1.337 30.097 28.738 0.036 0.000 1.235 780 Q HN 0.258 nan 8.270 nan 0.000 0.439 781 S N 2.510 118.209 115.700 -0.001 0.000 2.557 781 S HA 0.655 5.143 4.470 0.031 0.000 0.291 781 S C -0.926 173.656 174.600 -0.029 0.000 1.116 781 S CA -0.776 57.418 58.200 -0.010 0.000 0.992 781 S CB 0.508 63.694 63.200 -0.024 0.000 1.028 781 S HN 0.526 nan 8.310 nan 0.000 0.484 782 I N 0.878 121.424 120.570 -0.039 0.000 2.608 782 I HA 0.675 4.863 4.170 0.031 0.000 0.295 782 I C -1.145 174.912 176.117 -0.101 0.000 1.049 782 I CA -0.896 60.351 61.300 -0.089 0.000 1.063 782 I CB 1.956 39.868 38.000 -0.147 0.000 1.248 782 I HN 0.291 nan 8.210 nan 0.000 0.424 783 D N 4.885 125.218 120.400 -0.112 0.000 2.277 783 D HA 0.496 5.155 4.640 0.031 0.000 0.249 783 D C -0.613 175.590 176.300 -0.163 0.000 1.134 783 D CA 0.014 53.944 54.000 -0.118 0.000 0.863 783 D CB 2.308 43.044 40.800 -0.106 0.000 1.143 783 D HN 0.320 nan 8.370 nan 0.000 0.458 784 V N 1.818 121.630 119.914 -0.169 0.000 2.531 784 V HA 0.311 4.449 4.120 0.031 0.000 0.301 784 V C -0.025 176.002 176.094 -0.110 0.000 1.034 784 V CA -0.696 61.479 62.300 -0.208 0.000 0.865 784 V CB 1.984 33.566 31.823 -0.401 0.000 0.995 784 V HN 0.458 nan 8.190 nan 0.000 0.424 785 S N 5.044 120.687 115.700 -0.095 0.000 2.461 785 S HA 0.605 5.094 4.470 0.031 0.000 0.322 785 S C -0.862 173.777 174.600 0.066 0.000 1.063 785 S CA -0.425 57.750 58.200 -0.041 0.000 1.120 785 S CB 0.467 63.579 63.200 -0.147 0.000 0.968 785 S HN 0.563 nan 8.310 nan 0.000 0.467 786 L N 8.808 130.122 121.223 0.152 0.000 2.276 786 L HA 0.617 4.976 4.340 0.031 0.000 0.286 786 L C -2.363 174.647 176.870 0.234 0.000 1.024 786 L CA -1.931 53.003 54.840 0.156 0.000 0.826 786 L CB 1.304 43.449 42.059 0.143 0.000 1.211 786 L HN 0.371 nan 8.230 nan 0.000 0.422 787 P HA 0.242 nan 4.420 nan 0.000 0.275 787 P C -1.179 176.119 177.300 -0.003 0.000 1.227 787 P CA -0.121 62.992 63.100 0.021 0.000 0.781 787 P CB 1.167 32.871 31.700 0.006 0.000 0.906 788 L N 2.518 123.721 121.223 -0.033 0.000 2.333 788 L HA 0.564 4.922 4.340 0.031 0.000 0.263 788 L C 0.475 177.351 176.870 0.009 0.000 1.014 788 L CA -0.858 54.007 54.840 0.042 0.000 0.820 788 L CB 2.011 44.178 42.059 0.179 0.000 1.352 788 L HN 0.477 nan 8.230 nan 0.000 0.421 789 N N -2.478 116.240 118.700 0.029 0.000 2.697 789 N HA 0.482 5.240 4.740 0.031 0.000 0.272 789 N C -0.372 175.161 175.510 0.038 0.000 1.381 789 N CA -0.550 52.511 53.050 0.018 0.000 0.797 789 N CB 1.614 40.108 38.487 0.011 0.000 1.523 789 N HN 0.511 nan 8.380 nan 0.000 0.518 790 T N -2.368 112.201 114.554 0.025 0.000 3.248 790 T HA 0.267 4.635 4.350 0.031 0.000 0.271 790 T C 0.388 175.112 174.700 0.041 0.000 1.005 790 T CA -0.439 61.687 62.100 0.043 0.000 0.902 790 T CB -0.555 68.332 68.868 0.032 0.000 1.102 790 T HN 0.439 nan 8.240 nan 0.000 0.548 791 L N 0.837 122.078 121.223 0.030 0.000 2.653 791 L HA 0.408 4.767 4.340 0.031 0.000 0.231 791 L C 1.342 178.226 176.870 0.024 0.000 1.153 791 L CA -0.369 54.484 54.840 0.023 0.000 0.933 791 L CB -0.734 41.334 42.059 0.015 0.000 1.175 791 L HN 0.430 nan 8.230 nan 0.000 0.473 792 G N 0.954 109.775 108.800 0.035 0.000 2.557 792 G HA2 0.419 4.398 3.960 0.031 0.000 0.292 792 G HA3 0.419 4.398 3.960 0.031 0.000 0.292 792 G C -2.402 172.515 174.900 0.029 0.000 1.237 792 G CA -0.823 44.297 45.100 0.034 0.000 0.978 792 G HN -0.042 nan 8.290 nan 0.000 0.498 793 P HA 0.216 nan 4.420 nan 0.000 0.269 793 P C -0.606 176.697 177.300 0.006 0.000 1.209 793 P CA -0.197 62.910 63.100 0.012 0.000 0.776 793 P CB 1.179 32.887 31.700 0.013 0.000 0.876 794 V N 4.391 124.296 119.914 -0.015 0.000 2.459 794 V HA 0.561 4.700 4.120 0.031 0.000 0.295 794 V C 0.170 176.233 176.094 -0.052 0.000 1.029 794 V CA -0.383 61.892 62.300 -0.041 0.000 0.874 794 V CB 1.338 33.127 31.823 -0.057 0.000 0.985 794 V HN 0.608 nan 8.190 nan 0.000 0.438 795 M N 4.247 123.806 119.600 -0.069 0.000 2.322 795 M HA 0.544 5.042 4.480 0.031 0.000 0.286 795 M C -0.913 175.326 176.300 -0.102 0.000 1.111 795 M CA -0.947 54.311 55.300 -0.071 0.000 0.941 795 M CB 1.835 34.406 32.600 -0.048 0.000 1.671 795 M HN 0.495 nan 8.290 nan 0.000 0.470 796 K N 4.324 124.660 120.400 -0.106 0.000 2.453 796 K HA 0.215 4.554 4.320 0.031 0.000 0.280 796 K C -0.880 175.659 176.600 -0.103 0.000 1.045 796 K CA 0.670 56.881 56.287 -0.126 0.000 1.059 796 K CB 0.373 32.812 32.500 -0.101 0.000 0.901 796 K HN 0.640 nan 8.250 nan 0.000 0.475 797 M N 2.675 122.202 119.600 -0.122 0.000 2.471 797 M HA 0.297 4.796 4.480 0.031 0.000 0.309 797 M C -0.436 175.825 176.300 -0.066 0.000 1.186 797 M CA -0.694 54.551 55.300 -0.091 0.000 1.008 797 M CB 1.408 33.947 32.600 -0.102 0.000 1.551 797 M HN 0.602 nan 8.290 nan 0.000 0.477 798 E N 1.939 122.117 120.200 -0.036 0.000 2.283 798 E HA 0.506 4.875 4.350 0.031 0.000 0.258 798 E C -2.567 174.043 176.600 0.016 0.000 0.893 798 E CA -1.468 54.934 56.400 0.003 0.000 0.798 798 E CB 1.169 30.873 29.700 0.007 0.000 1.242 798 E HN 0.258 nan 8.360 nan 0.000 0.414 799 P HA 0.055 nan 4.420 nan 0.000 0.271 799 P C 0.658 177.948 177.300 -0.016 0.000 1.244 799 P CA -0.552 62.615 63.100 0.111 0.000 0.793 799 P CB 0.643 32.470 31.700 0.211 0.000 0.984 800 L N 1.287 122.437 121.223 -0.123 0.000 2.079 800 L HA -0.191 4.168 4.340 0.031 0.000 0.210 800 L C 1.357 178.047 176.870 -0.299 0.000 1.081 800 L CA 2.053 56.693 54.840 -0.332 0.000 0.752 800 L CB -0.898 40.804 42.059 -0.595 0.000 0.896 800 L HN 0.456 nan 8.230 nan 0.000 0.433 801 N N -1.297 117.200 118.700 -0.337 0.000 2.313 801 N HA -0.017 4.742 4.740 0.031 0.000 0.207 801 N C 0.158 175.589 175.510 -0.131 0.000 1.141 801 N CA -0.149 52.796 53.050 -0.176 0.000 0.830 801 N CB -1.023 37.349 38.487 -0.190 0.000 1.008 801 N HN 0.289 nan 8.380 nan 0.000 0.481 802 N N 0.712 119.348 118.700 -0.107 0.000 2.492 802 N HA 0.172 4.930 4.740 0.031 0.000 0.260 802 N C -1.228 174.192 175.510 -0.149 0.000 1.215 802 N CA -0.246 52.741 53.050 -0.105 0.000 0.923 802 N CB 0.469 38.913 38.487 -0.071 0.000 1.092 802 N HN 0.290 nan 8.380 nan 0.000 0.448 803 L N 2.436 123.539 121.223 -0.200 0.000 2.404 803 L HA 0.399 4.758 4.340 0.031 0.000 0.272 803 L C -1.048 175.631 176.870 -0.319 0.000 0.980 803 L CA -0.359 54.312 54.840 -0.283 0.000 0.836 803 L CB 1.521 43.350 42.059 -0.383 0.000 1.238 803 L HN 0.566 nan 8.230 nan 0.000 0.408 804 Q N 3.815 123.457 119.800 -0.264 0.000 2.278 804 Q HA 0.691 5.050 4.340 0.031 0.000 0.257 804 Q C -1.236 174.595 176.000 -0.283 0.000 0.928 804 Q CA -0.671 54.988 55.803 -0.239 0.000 0.932 804 Q CB 2.529 31.199 28.738 -0.113 0.000 1.221 804 Q HN 0.511 nan 8.270 nan 0.000 0.434 805 V N 1.239 120.884 119.914 -0.449 0.000 2.656 805 V HA 0.752 4.890 4.120 0.031 0.000 0.307 805 V C -0.768 175.140 176.094 -0.310 0.000 1.051 805 V CA -0.869 61.156 62.300 -0.459 0.000 0.893 805 V CB 1.863 33.070 31.823 -1.026 0.000 0.999 805 V HN 0.832 nan 8.190 nan 0.000 0.426 806 A N 3.491 126.258 122.820 -0.089 0.000 2.318 806 A HA 0.860 5.199 4.320 0.031 0.000 0.324 806 A C -0.958 176.591 177.584 -0.057 0.000 1.170 806 A CA -0.661 51.252 52.037 -0.207 0.000 0.810 806 A CB 1.723 20.596 19.000 -0.213 0.000 1.198 806 A HN 1.023 nan 8.150 nan 0.000 0.484 807 V N 3.342 123.248 119.914 -0.013 0.000 2.531 807 V HA 0.602 4.741 4.120 0.031 0.000 0.301 807 V C -0.501 175.676 176.094 0.138 0.000 1.034 807 V CA -0.674 61.739 62.300 0.188 0.000 0.865 807 V CB 1.603 33.651 31.823 0.376 0.000 0.995 807 V HN 0.933 nan 8.190 nan 0.000 0.424 808 K N 5.514 125.987 120.400 0.122 0.000 2.221 808 K HA 0.563 4.902 4.320 0.031 0.000 0.258 808 K C -0.627 176.000 176.600 0.045 0.000 0.944 808 K CA -0.519 55.776 56.287 0.013 0.000 0.823 808 K CB 1.550 34.023 32.500 -0.044 0.000 1.113 808 K HN 0.943 nan 8.250 nan 0.000 0.431 809 N N 1.510 120.176 118.700 -0.057 0.000 3.369 809 N HA 0.095 4.854 4.740 0.031 0.000 0.362 809 N C 0.423 175.799 175.510 -0.222 0.000 1.523 809 N CA -0.516 52.343 53.050 -0.317 0.000 0.684 809 N CB -0.270 37.903 38.487 -0.523 0.000 1.796 809 N HN 0.629 nan 8.380 nan 0.000 0.641 810 N N -0.305 118.244 118.700 -0.253 0.000 2.459 810 N HA -0.027 4.732 4.740 0.031 0.000 0.181 810 N C 1.082 176.527 175.510 -0.108 0.000 1.046 810 N CA 0.716 53.668 53.050 -0.162 0.000 0.904 810 N CB -0.060 38.322 38.487 -0.174 0.000 0.964 810 N HN 0.586 nan 8.380 nan 0.000 0.444 811 I N -0.616 119.914 120.570 -0.066 0.000 2.364 811 I HA 0.046 4.235 4.170 0.031 0.000 0.241 811 I C 0.611 176.686 176.117 -0.071 0.000 1.082 811 I CA 0.796 62.093 61.300 -0.006 0.000 1.401 811 I CB 0.004 38.072 38.000 0.113 0.000 1.126 811 I HN 0.017 nan 8.210 nan 0.000 0.429 812 D N -1.530 118.745 120.400 -0.208 0.000 2.838 812 D HA 0.324 4.982 4.640 0.031 0.000 0.334 812 D C -1.441 174.369 176.300 -0.817 0.000 1.315 812 D CA -0.274 53.407 54.000 -0.532 0.000 0.917 812 D CB 2.230 42.634 40.800 -0.660 0.000 1.435 812 D HN -0.316 nan 8.370 nan 0.000 0.517 813 V N 1.773 121.205 119.914 -0.803 0.000 2.398 813 V HA 0.546 4.684 4.120 0.031 0.000 0.286 813 V C -0.616 174.952 176.094 -0.876 0.000 1.026 813 V CA -0.412 61.479 62.300 -0.682 0.000 0.868 813 V CB 0.858 32.448 31.823 -0.388 0.000 0.982 813 V HN 0.293 nan 8.190 nan 0.000 0.443 814 F N 3.728 123.540 119.950 -0.229 0.000 2.546 814 F HA 0.717 5.254 4.527 0.016 0.000 0.320 814 F C -0.479 175.164 175.800 -0.262 0.000 1.076 814 F CA -1.001 56.932 58.000 -0.112 0.000 0.928 814 F CB 1.601 40.619 39.000 0.029 0.000 1.189 814 F HN 0.311 nan 8.300 nan 0.000 0.465 815 Y N 1.881 122.355 120.300 0.289 0.000 2.485 815 Y HA 0.683 5.250 4.550 0.029 0.000 0.345 815 Y C -0.462 175.589 175.900 0.251 0.000 0.998 815 Y CA -1.265 56.928 58.100 0.156 0.000 1.059 815 Y CB 2.016 40.514 38.460 0.063 0.000 1.234 815 Y HN 0.510 nan 8.280 nan 0.000 0.461 816 F N -1.086 118.983 119.950 0.199 0.000 2.745 816 F HA 0.863 5.402 4.527 0.021 0.000 0.316 816 F C -1.108 174.698 175.800 0.010 0.000 1.155 816 F CA -1.249 56.809 58.000 0.096 0.000 0.937 816 F CB 1.274 40.320 39.000 0.077 0.000 1.361 816 F HN 0.344 nan 8.300 nan 0.000 0.472 817 S N 0.262 116.070 115.700 0.180 0.000 2.599 817 S HA 0.925 5.413 4.470 0.031 0.000 0.294 817 S C -0.776 173.819 174.600 -0.009 0.000 1.094 817 S CA -0.260 57.919 58.200 -0.034 0.000 0.931 817 S CB 1.310 64.482 63.200 -0.046 0.000 1.093 817 S HN 1.822 nan 8.310 nan 0.000 0.488 818 C N 0.318 119.483 119.300 -0.225 0.000 3.291 818 C HA 0.805 5.284 4.460 0.031 0.000 0.316 818 C C -1.304 173.571 174.990 -0.192 0.000 1.391 818 C CA -1.162 57.649 59.018 -0.344 0.000 1.394 818 C CB -0.237 26.832 27.740 -1.118 0.000 1.744 818 C HN 0.941 nan 8.230 nan 0.000 0.461 819 L N 1.835 123.013 121.223 -0.074 0.000 2.296 819 L HA 0.550 4.909 4.340 0.031 0.000 0.286 819 L C -0.260 176.532 176.870 -0.130 0.000 1.023 819 L CA -0.548 54.255 54.840 -0.062 0.000 0.812 819 L CB 1.288 43.363 42.059 0.026 0.000 1.223 819 L HN 0.607 nan 8.230 nan 0.000 0.421 820 I N 5.729 126.099 120.570 -0.334 0.000 2.396 820 I HA 0.163 4.351 4.170 0.031 0.000 0.289 820 I C -1.833 174.061 176.117 -0.371 0.000 1.056 820 I CA -1.614 59.288 61.300 -0.662 0.000 1.365 820 I CB 0.676 38.232 38.000 -0.740 0.000 1.407 820 I HN 0.335 nan 8.210 nan 0.000 0.509 821 P HA 0.103 nan 4.420 nan 0.000 0.276 821 P C 0.632 177.750 177.300 -0.303 0.000 1.243 821 P CA -0.178 62.822 63.100 -0.168 0.000 0.768 821 P CB 1.127 32.797 31.700 -0.049 0.000 0.856 822 L N 2.497 123.551 121.223 -0.281 0.000 2.275 822 L HA -0.161 4.198 4.340 0.031 0.000 0.215 822 L C 2.390 178.745 176.870 -0.859 0.000 1.119 822 L CA 1.003 55.596 54.840 -0.411 0.000 0.790 822 L CB -0.891 41.083 42.059 -0.141 0.000 0.919 822 L HN 0.480 nan 8.230 nan 0.000 0.443 823 N N 1.292 119.358 118.700 -1.057 0.000 2.192 823 N HA -0.190 4.569 4.740 0.031 0.000 0.188 823 N C 1.652 176.664 175.510 -0.830 0.000 1.013 823 N CA 1.980 54.104 53.050 -1.542 0.000 0.863 823 N CB -0.997 37.059 38.487 -0.718 0.000 0.990 823 N HN 0.402 nan 8.380 nan 0.000 0.430 824 V N -1.726 117.897 119.914 -0.486 0.000 3.078 824 V HA 0.027 4.165 4.120 0.031 0.000 0.265 824 V C 1.872 177.683 176.094 -0.473 0.000 1.122 824 V CA 1.014 63.128 62.300 -0.309 0.000 1.141 824 V CB -0.802 30.939 31.823 -0.136 0.000 0.735 824 V HN 0.211 nan 8.190 nan 0.000 0.498 825 L N -0.949 119.983 121.223 -0.486 0.000 2.667 825 L HA 0.398 4.757 4.340 0.031 0.000 0.232 825 L C 0.162 176.973 176.870 -0.099 0.000 1.138 825 L CA -0.330 54.281 54.840 -0.380 0.000 0.921 825 L CB -0.113 41.645 42.059 -0.502 0.000 1.180 825 L HN 0.174 nan 8.230 nan 0.000 0.487 826 F N 1.820 121.636 119.950 -0.223 0.000 2.445 826 F HA 0.245 4.791 4.527 0.031 0.000 0.359 826 F C 0.693 176.461 175.800 -0.053 0.000 1.101 826 F CA -1.479 56.454 58.000 -0.111 0.000 1.177 826 F CB 0.413 39.394 39.000 -0.032 0.000 1.110 826 F HN -0.272 nan 8.300 nan 0.000 0.522 827 V N 0.425 120.414 119.914 0.125 0.000 2.785 827 V HA 0.330 4.468 4.120 0.031 0.000 0.300 827 V C 1.010 177.216 176.094 0.187 0.000 1.062 827 V CA -0.490 61.877 62.300 0.112 0.000 1.029 827 V CB 1.472 33.288 31.823 -0.011 0.000 1.024 827 V HN 0.740 nan 8.190 nan 0.000 0.477 828 E N 1.052 121.374 120.200 0.202 0.000 2.160 828 E HA -0.236 4.133 4.350 0.031 0.000 0.195 828 E C 1.273 177.968 176.600 0.157 0.000 0.991 828 E CA 1.661 58.193 56.400 0.219 0.000 0.810 828 E CB -0.455 29.331 29.700 0.144 0.000 0.742 828 E HN 1.002 nan 8.360 nan 0.000 0.466 829 D N -0.561 119.872 120.400 0.054 0.000 2.977 829 D HA 0.141 4.799 4.640 0.031 0.000 0.241 829 D C 0.550 176.815 176.300 -0.057 0.000 1.206 829 D CA 0.533 54.526 54.000 -0.011 0.000 0.902 829 D CB -0.354 40.440 40.800 -0.010 0.000 1.131 829 D HN 0.358 nan 8.370 nan 0.000 0.447 830 G N 0.496 109.270 108.800 -0.044 0.000 3.774 830 G HA2 0.004 3.983 3.960 0.031 0.000 0.287 830 G HA3 0.004 3.983 3.960 0.031 0.000 0.287 830 G C 0.515 175.548 174.900 0.221 0.000 1.030 830 G CA -0.373 44.738 45.100 0.018 0.000 0.824 830 G HN 0.078 nan 8.290 nan 0.000 0.518 831 K N 1.297 121.645 120.400 -0.088 0.000 2.292 831 K HA 0.442 4.781 4.320 0.031 0.000 0.270 831 K C -0.060 176.606 176.600 0.110 0.000 1.062 831 K CA -0.633 55.569 56.287 -0.141 0.000 0.916 831 K CB 0.710 32.883 32.500 -0.544 0.000 1.166 831 K HN 0.138 nan 8.250 nan 0.000 0.458 832 M N 3.125 122.805 119.600 0.133 0.000 2.242 832 M HA 0.105 4.603 4.480 0.031 0.000 0.344 832 M C -0.309 175.965 176.300 -0.043 0.000 1.140 832 M CA 0.075 55.315 55.300 -0.101 0.000 1.160 832 M CB 0.757 33.247 32.600 -0.183 0.000 1.491 832 M HN 0.538 nan 8.290 nan 0.000 0.459 833 E N 2.205 122.357 120.200 -0.081 0.000 2.373 833 E HA 0.051 4.419 4.350 0.031 0.000 0.267 833 E C 0.593 177.183 176.600 -0.016 0.000 1.032 833 E CA -0.089 56.284 56.400 -0.045 0.000 0.889 833 E CB 0.855 30.525 29.700 -0.051 0.000 0.984 833 E HN 0.627 nan 8.360 nan 0.000 0.425 834 R N 2.064 122.550 120.500 -0.023 0.000 2.081 834 R HA -0.231 4.128 4.340 0.031 0.000 0.235 834 R C 2.189 178.496 176.300 0.012 0.000 1.131 834 R CA 1.417 57.500 56.100 -0.028 0.000 0.960 834 R CB -0.127 30.122 30.300 -0.084 0.000 0.856 834 R HN 0.613 nan 8.270 nan 0.000 0.436 835 Q N 0.634 120.428 119.800 -0.009 0.000 2.096 835 Q HA -0.152 4.206 4.340 0.031 0.000 0.204 835 Q C 2.001 178.005 176.000 0.007 0.000 0.982 835 Q CA 1.574 57.374 55.803 -0.005 0.000 0.850 835 Q CB 0.162 28.889 28.738 -0.019 0.000 0.901 835 Q HN 0.185 nan 8.270 nan 0.000 0.422 836 V N 0.291 120.199 119.914 -0.010 0.000 2.453 836 V HA -0.194 3.945 4.120 0.031 0.000 0.247 836 V C 1.874 177.964 176.094 -0.007 0.000 1.048 836 V CA 1.493 63.765 62.300 -0.045 0.000 1.049 836 V CB -0.672 31.077 31.823 -0.123 0.000 0.672 836 V HN 0.401 nan 8.190 nan 0.000 0.457 837 F N 0.694 120.593 119.950 -0.084 0.000 2.069 837 F HA -0.224 4.321 4.527 0.031 0.000 0.298 837 F C 2.008 177.840 175.800 0.053 0.000 1.113 837 F CA 1.840 59.831 58.000 -0.014 0.000 1.214 837 F CB -0.304 38.688 39.000 -0.014 0.000 0.978 837 F HN 0.033 nan 8.300 nan 0.000 0.474 838 L N 0.015 121.409 121.223 0.285 0.000 1.994 838 L HA -0.217 4.141 4.340 0.031 0.000 0.208 838 L C 2.807 179.742 176.870 0.109 0.000 1.071 838 L CA 1.635 56.592 54.840 0.195 0.000 0.745 838 L CB -1.319 40.796 42.059 0.093 0.000 0.892 838 L HN 0.223 nan 8.230 nan 0.000 0.431 839 A N -0.652 122.198 122.820 0.050 0.000 1.865 839 A HA -0.247 4.092 4.320 0.031 0.000 0.217 839 A C 2.390 179.971 177.584 -0.005 0.000 1.191 839 A CA 2.605 54.652 52.037 0.017 0.000 0.623 839 A CB -1.180 17.816 19.000 -0.007 0.000 0.826 839 A HN 0.450 nan 8.150 nan 0.000 0.444 840 T N -1.422 113.103 114.554 -0.049 0.000 2.746 840 T HA -0.186 4.183 4.350 0.031 0.000 0.267 840 T C 1.646 176.287 174.700 -0.098 0.000 1.039 840 T CA 1.138 63.179 62.100 -0.099 0.000 1.142 840 T CB -0.368 68.401 68.868 -0.164 0.000 0.866 840 T HN 0.658 nan 8.240 nan 0.000 0.444 841 W N 2.568 123.689 121.300 -0.299 0.000 2.338 841 W HA -0.143 4.535 4.660 0.031 0.000 0.304 841 W C 1.909 178.366 176.519 -0.103 0.000 1.212 841 W CA 1.350 58.545 57.345 -0.249 0.000 1.264 841 W CB -0.304 28.986 29.460 -0.284 0.000 1.142 841 W HN 0.290 nan 8.180 nan 0.000 0.512 842 K N -0.150 120.348 120.400 0.162 0.000 2.009 842 K HA -0.213 4.126 4.320 0.031 0.000 0.210 842 K C 1.542 178.134 176.600 -0.013 0.000 1.049 842 K CA 2.126 58.470 56.287 0.094 0.000 0.929 842 K CB -0.471 32.080 32.500 0.085 0.000 0.714 842 K HN -0.040 nan 8.250 nan 0.000 0.440 843 D N 0.844 121.223 120.400 -0.036 0.000 2.097 843 D HA -0.064 4.595 4.640 0.031 0.000 0.197 843 D C 0.743 176.988 176.300 -0.092 0.000 0.984 843 D CA 0.697 54.664 54.000 -0.055 0.000 0.826 843 D CB -0.291 40.480 40.800 -0.049 0.000 0.973 843 D HN 0.120 nan 8.370 nan 0.000 0.460 844 I N 2.984 123.469 120.570 -0.142 0.000 2.828 844 I HA -0.063 4.125 4.170 0.031 0.000 0.292 844 I C -2.026 173.980 176.117 -0.185 0.000 1.206 844 I CA -1.151 60.043 61.300 -0.177 0.000 1.420 844 I CB 0.138 37.985 38.000 -0.254 0.000 1.368 844 I HN -0.199 nan 8.210 nan 0.000 0.556 845 P HA -0.045 nan 4.420 nan 0.000 0.265 845 P C 0.241 177.456 177.300 -0.142 0.000 1.187 845 P CA 0.165 63.200 63.100 -0.110 0.000 0.766 845 P CB 0.457 32.110 31.700 -0.078 0.000 0.820 846 N N 2.328 120.956 118.700 -0.119 0.000 2.585 846 N HA -0.169 4.590 4.740 0.031 0.000 0.188 846 N C 1.744 177.192 175.510 -0.102 0.000 1.102 846 N CA 1.338 54.315 53.050 -0.122 0.000 0.920 846 N CB -0.204 38.240 38.487 -0.073 0.000 0.963 846 N HN 0.492 nan 8.380 nan 0.000 0.447 847 E N 0.069 120.217 120.200 -0.086 0.000 2.204 847 E HA -0.099 4.269 4.350 0.031 0.000 0.194 847 E C 1.637 178.191 176.600 -0.076 0.000 0.989 847 E CA 1.356 57.715 56.400 -0.069 0.000 0.824 847 E CB -0.817 28.851 29.700 -0.053 0.000 0.756 847 E HN 0.504 nan 8.360 nan 0.000 0.477 848 N N 0.159 118.800 118.700 -0.100 0.000 2.457 848 N HA 0.030 4.788 4.740 0.031 0.000 0.180 848 N C 0.565 176.005 175.510 -0.117 0.000 1.050 848 N CA 0.436 53.427 53.050 -0.098 0.000 0.906 848 N CB 0.283 38.702 38.487 -0.113 0.000 0.968 848 N HN 0.642 nan 8.380 nan 0.000 0.445 849 E N 0.858 120.962 120.200 -0.160 0.000 2.324 849 E HA 0.149 4.517 4.350 0.031 0.000 0.271 849 E C -0.846 175.697 176.600 -0.095 0.000 1.028 849 E CA 0.002 56.307 56.400 -0.158 0.000 0.890 849 E CB 0.328 29.917 29.700 -0.186 0.000 1.004 849 E HN 0.130 nan 8.360 nan 0.000 0.431 850 L N 4.199 125.390 121.223 -0.053 0.000 2.365 850 L HA 0.372 4.731 4.340 0.031 0.000 0.273 850 L C -0.261 176.472 176.870 -0.229 0.000 1.000 850 L CA -0.735 54.015 54.840 -0.150 0.000 0.819 850 L CB 2.012 44.041 42.059 -0.051 0.000 1.284 850 L HN 0.498 nan 8.230 nan 0.000 0.418 851 Q N 2.363 121.854 119.800 -0.514 0.000 2.309 851 Q HA 0.678 5.036 4.340 0.031 0.000 0.264 851 Q C -1.603 173.887 176.000 -0.850 0.000 1.008 851 Q CA -0.583 54.970 55.803 -0.416 0.000 0.853 851 Q CB 2.771 31.388 28.738 -0.202 0.000 1.314 851 Q HN 0.342 nan 8.270 nan 0.000 0.448 852 F N -0.009 119.837 119.950 -0.174 0.000 2.613 852 F HA 0.361 4.907 4.527 0.030 0.000 0.314 852 F C -0.211 175.463 175.800 -0.210 0.000 1.075 852 F CA -1.040 56.754 58.000 -0.345 0.000 0.945 852 F CB 1.770 40.389 39.000 -0.634 0.000 1.310 852 F HN 0.189 nan 8.300 nan 0.000 0.467 853 Q N 2.140 121.911 119.800 -0.050 0.000 2.333 853 Q HA 0.511 4.869 4.340 0.031 0.000 0.268 853 Q C -0.937 175.152 176.000 0.148 0.000 1.007 853 Q CA -0.388 55.437 55.803 0.036 0.000 0.810 853 Q CB 2.813 31.547 28.738 -0.007 0.000 1.264 853 Q HN 0.600 nan 8.270 nan 0.000 0.452 854 I N 2.776 123.449 120.570 0.172 0.000 2.297 854 I HA 0.241 4.430 4.170 0.031 0.000 0.291 854 I C 0.225 176.305 176.117 -0.062 0.000 1.033 854 I CA -0.151 61.239 61.300 0.150 0.000 1.253 854 I CB 0.595 38.698 38.000 0.173 0.000 1.396 854 I HN 0.156 nan 8.210 nan 0.000 0.476 855 K N 5.395 125.765 120.400 -0.049 0.000 2.156 855 K HA 0.457 4.796 4.320 0.031 0.000 0.254 855 K C -0.154 176.340 176.600 -0.176 0.000 0.950 855 K CA -0.721 55.495 56.287 -0.118 0.000 0.849 855 K CB 1.302 33.779 32.500 -0.038 0.000 1.100 855 K HN 0.473 nan 8.250 nan 0.000 0.434 856 E N -0.374 119.678 120.200 -0.246 0.000 2.553 856 E HA -0.228 4.140 4.350 0.031 0.000 0.264 856 E C -1.076 175.237 176.600 -0.477 0.000 1.068 856 E CA 0.114 56.349 56.400 -0.274 0.000 0.774 856 E CB -1.425 28.223 29.700 -0.087 0.000 1.349 856 E HN 0.441 nan 8.360 nan 0.000 0.404 857 C N 0.622 119.497 119.300 -0.708 0.000 2.379 857 C HA 0.415 4.893 4.460 0.031 0.000 0.323 857 C C 0.881 175.427 174.990 -0.739 0.000 1.262 857 C CA -0.513 58.134 59.018 -0.619 0.000 1.581 857 C CB 0.469 27.907 27.740 -0.504 0.000 2.221 857 C HN 0.444 nan 8.230 nan 0.000 0.497 858 H N 4.727 123.793 119.070 -0.007 0.000 2.785 858 H HA 0.238 4.812 4.556 0.031 0.000 0.268 858 H C 0.052 175.463 175.328 0.139 0.000 1.153 858 H CA 0.027 56.117 56.048 0.070 0.000 1.111 858 H CB 0.135 29.915 29.762 0.030 0.000 1.633 858 H HN 0.510 nan 8.280 nan 0.000 0.576 859 L N 2.502 123.872 121.223 0.245 0.000 2.439 859 L HA 0.039 4.398 4.340 0.031 0.000 0.269 859 L C 0.838 177.812 176.870 0.172 0.000 1.179 859 L CA -0.466 54.487 54.840 0.188 0.000 0.828 859 L CB 0.403 42.553 42.059 0.151 0.000 1.106 859 L HN 0.284 nan 8.230 nan 0.000 0.467 860 N N 1.389 120.143 118.700 0.089 0.000 2.347 860 N HA 0.249 5.007 4.740 0.031 0.000 0.253 860 N C 0.595 176.093 175.510 -0.020 0.000 1.274 860 N CA -0.008 53.062 53.050 0.032 0.000 0.941 860 N CB 0.695 39.198 38.487 0.027 0.000 1.200 860 N HN 0.614 nan 8.380 nan 0.000 0.514 861 A N -0.401 122.383 122.820 -0.059 0.000 1.969 861 A HA -0.145 4.193 4.320 0.031 0.000 0.218 861 A C 1.399 178.957 177.584 -0.044 0.000 1.169 861 A CA 1.376 53.361 52.037 -0.085 0.000 0.635 861 A CB -0.717 18.227 19.000 -0.093 0.000 0.810 861 A HN 0.753 nan 8.150 nan 0.000 0.445 862 D N -0.488 119.899 120.400 -0.022 0.000 2.117 862 D HA -0.082 4.577 4.640 0.031 0.000 0.197 862 D C 1.939 178.236 176.300 -0.005 0.000 0.987 862 D CA 1.900 55.894 54.000 -0.010 0.000 0.829 862 D CB -0.502 40.296 40.800 -0.003 0.000 0.961 862 D HN 0.393 nan 8.370 nan 0.000 0.460 863 T N 0.279 114.835 114.554 0.002 0.000 2.896 863 T HA -0.029 4.340 4.350 0.031 0.000 0.263 863 T C 2.264 176.968 174.700 0.007 0.000 1.050 863 T CA 0.330 62.437 62.100 0.010 0.000 1.140 863 T CB -0.139 68.744 68.868 0.025 0.000 0.877 863 T HN -0.057 nan 8.240 nan 0.000 0.457 864 V N 1.553 121.472 119.914 0.008 0.000 2.255 864 V HA -0.210 3.929 4.120 0.031 0.000 0.247 864 V C 2.738 178.822 176.094 -0.017 0.000 1.051 864 V CA 2.137 64.442 62.300 0.008 0.000 1.018 864 V CB -0.937 30.883 31.823 -0.005 0.000 0.641 864 V HN 0.503 nan 8.190 nan 0.000 0.445 865 S N -0.737 114.950 115.700 -0.022 0.000 2.359 865 S HA -0.258 4.231 4.470 0.031 0.000 0.224 865 S C 2.334 176.911 174.600 -0.038 0.000 1.035 865 S CA 2.305 60.490 58.200 -0.025 0.000 1.018 865 S CB -0.442 62.749 63.200 -0.014 0.000 0.876 865 S HN 0.635 nan 8.310 nan 0.000 0.448 866 S N 0.524 116.209 115.700 -0.026 0.000 2.355 866 S HA -0.075 4.413 4.470 0.031 0.000 0.222 866 S C 1.920 176.496 174.600 -0.040 0.000 1.031 866 S CA 1.401 59.585 58.200 -0.027 0.000 0.993 866 S CB -0.435 62.759 63.200 -0.010 0.000 0.859 866 S HN 0.602 nan 8.310 nan 0.000 0.453 867 K N 0.479 120.858 120.400 -0.035 0.000 2.032 867 K HA -0.038 4.301 4.320 0.031 0.000 0.209 867 K C 2.161 178.715 176.600 -0.076 0.000 1.048 867 K CA 1.580 57.843 56.287 -0.040 0.000 0.927 867 K CB -0.432 32.050 32.500 -0.030 0.000 0.712 867 K HN 0.383 nan 8.250 nan 0.000 0.441 868 L N 0.940 122.098 121.223 -0.108 0.000 2.083 868 L HA -0.210 4.149 4.340 0.031 0.000 0.209 868 L C 2.788 179.543 176.870 -0.191 0.000 1.083 868 L CA 1.213 55.950 54.840 -0.173 0.000 0.752 868 L CB -0.342 41.585 42.059 -0.220 0.000 0.899 868 L HN 0.293 nan 8.230 nan 0.000 0.433 869 Q N 0.298 119.984 119.800 -0.191 0.000 2.170 869 Q HA -0.256 4.103 4.340 0.031 0.000 0.203 869 Q C 1.834 177.693 176.000 -0.236 0.000 0.976 869 Q CA 1.697 57.318 55.803 -0.303 0.000 0.858 869 Q CB -0.023 28.598 28.738 -0.195 0.000 0.907 869 Q HN 0.398 nan 8.270 nan 0.000 0.433 870 N N 0.276 118.905 118.700 -0.119 0.000 2.520 870 N HA -0.088 4.670 4.740 0.031 0.000 0.185 870 N C 0.392 175.878 175.510 -0.039 0.000 1.068 870 N CA 0.882 53.895 53.050 -0.061 0.000 0.911 870 N CB 0.141 38.612 38.487 -0.026 0.000 0.961 870 N HN 0.237 nan 8.380 nan 0.000 0.446 871 N N 0.122 118.791 118.700 -0.051 0.000 2.282 871 N HA 0.090 4.848 4.740 0.031 0.000 0.240 871 N C -0.693 174.872 175.510 0.092 0.000 1.182 871 N CA -0.075 52.993 53.050 0.030 0.000 0.874 871 N CB 0.391 38.902 38.487 0.041 0.000 1.126 871 N HN 0.130 nan 8.380 nan 0.000 0.516 872 N N 0.168 118.818 118.700 -0.084 0.000 2.776 872 N HA -0.129 4.630 4.740 0.031 0.000 0.250 872 N C -0.894 174.504 175.510 -0.187 0.000 1.112 872 N CA 0.442 53.411 53.050 -0.133 0.000 0.733 872 N CB -1.361 37.257 38.487 0.217 0.000 1.097 872 N HN 0.017 nan 8.380 nan 0.000 0.558 873 V N 1.684 121.422 119.914 -0.293 0.000 2.347 873 V HA 0.353 4.492 4.120 0.031 0.000 0.280 873 V C 0.039 175.983 176.094 -0.250 0.000 1.021 873 V CA -0.555 61.632 62.300 -0.189 0.000 0.847 873 V CB 0.584 32.283 31.823 -0.207 0.000 0.990 873 V HN 0.058 nan 8.190 nan 0.000 0.444 874 Y N 1.897 122.237 120.300 0.066 0.000 2.342 874 Y HA 0.460 5.029 4.550 0.031 0.000 0.334 874 Y C 0.988 176.927 175.900 0.065 0.000 1.067 874 Y CA -0.524 57.618 58.100 0.070 0.000 1.128 874 Y CB 1.714 40.232 38.460 0.096 0.000 1.200 874 Y HN 0.474 nan 8.280 nan 0.000 0.464 875 T N 5.185 119.840 114.554 0.168 0.000 2.781 875 T HA 0.247 4.616 4.350 0.031 0.000 0.305 875 T C 1.152 175.899 174.700 0.078 0.000 1.001 875 T CA -0.428 61.728 62.100 0.093 0.000 0.950 875 T CB -0.108 68.786 68.868 0.044 0.000 0.955 875 T HN 0.693 nan 8.240 nan 0.000 0.471 876 I N 0.456 121.043 120.570 0.029 0.000 3.645 876 I HA 0.681 4.869 4.170 0.031 0.000 0.300 876 I C 0.719 176.790 176.117 -0.076 0.000 1.260 876 I CA -0.282 61.007 61.300 -0.018 0.000 1.365 876 I CB 0.273 38.247 38.000 -0.043 0.000 1.077 876 I HN 0.480 nan 8.210 nan 0.000 0.439 877 A N 1.042 123.817 122.820 -0.076 0.000 2.606 877 A HA 0.747 5.086 4.320 0.031 0.000 0.293 877 A C -1.238 176.395 177.584 0.083 0.000 1.082 877 A CA -0.698 51.300 52.037 -0.065 0.000 0.685 877 A CB 1.596 20.439 19.000 -0.261 0.000 1.284 877 A HN 0.186 nan 8.150 nan 0.000 0.408 878 K N 0.900 121.339 120.400 0.064 0.000 2.468 878 K HA 0.681 5.020 4.320 0.031 0.000 0.252 878 K C -1.297 175.352 176.600 0.081 0.000 0.932 878 K CA -0.529 55.806 56.287 0.079 0.000 0.794 878 K CB 1.733 34.243 32.500 0.016 0.000 1.241 878 K HN 0.765 nan 8.250 nan 0.000 0.428 879 R N 2.328 122.889 120.500 0.103 0.000 2.574 879 R HA 0.237 4.596 4.340 0.031 0.000 0.288 879 R C -1.205 175.107 176.300 0.020 0.000 1.004 879 R CA -0.746 55.400 56.100 0.076 0.000 0.895 879 R CB 1.861 32.256 30.300 0.158 0.000 1.191 879 R HN 0.613 nan 8.270 nan 0.000 0.444 880 N N 1.961 120.666 118.700 0.007 0.000 2.558 880 N HA 0.305 5.063 4.740 0.031 0.000 0.242 880 N C -1.449 174.060 175.510 -0.002 0.000 0.979 880 N CA -0.395 52.652 53.050 -0.006 0.000 0.931 880 N CB 1.158 39.640 38.487 -0.008 0.000 1.122 880 N HN 0.139 nan 8.380 nan 0.000 0.508 881 V N 2.902 122.814 119.914 -0.004 0.000 2.444 881 V HA 0.271 4.410 4.120 0.031 0.000 0.294 881 V C 0.216 176.309 176.094 -0.001 0.000 1.022 881 V CA -0.747 61.553 62.300 0.000 0.000 0.850 881 V CB 1.267 33.093 31.823 0.004 0.000 0.992 881 V HN 0.760 nan 8.190 nan 0.000 0.426 882 E N 3.610 123.811 120.200 0.002 0.000 2.160 882 E HA -0.269 4.100 4.350 0.031 0.000 0.180 882 E C 1.318 177.920 176.600 0.004 0.000 1.452 882 E CA 0.825 57.227 56.400 0.004 0.000 0.683 882 E CB -1.052 28.652 29.700 0.005 0.000 1.072 882 E HN 1.487 nan 8.360 nan 0.000 0.332 883 G N 0.722 109.524 108.800 0.003 0.000 2.184 883 G HA2 -0.372 3.606 3.960 0.031 0.000 0.264 883 G HA3 -0.372 3.606 3.960 0.031 0.000 0.264 883 G C 0.053 174.953 174.900 -0.000 0.000 0.975 883 G CA 0.580 45.683 45.100 0.005 0.000 0.642 883 G HN 0.423 nan 8.290 nan 0.000 0.536 884 Q N 1.081 120.876 119.800 -0.008 0.000 2.348 884 Q HA 0.417 4.776 4.340 0.031 0.000 0.265 884 Q C -1.273 174.702 176.000 -0.042 0.000 0.998 884 Q CA -0.790 55.000 55.803 -0.022 0.000 0.831 884 Q CB 1.545 30.274 28.738 -0.016 0.000 1.251 884 Q HN 0.299 nan 8.270 nan 0.000 0.456 885 D N 2.906 123.264 120.400 -0.070 0.000 2.312 885 D HA 0.179 4.838 4.640 0.031 0.000 0.252 885 D C -0.617 175.607 176.300 -0.127 0.000 1.150 885 D CA -0.038 53.907 54.000 -0.091 0.000 0.870 885 D CB 1.021 41.751 40.800 -0.116 0.000 1.153 885 D HN 0.308 nan 8.370 nan 0.000 0.457 886 M N 3.677 123.199 119.600 -0.130 0.000 2.125 886 M HA 0.299 4.798 4.480 0.031 0.000 0.321 886 M C -1.645 174.482 176.300 -0.289 0.000 0.983 886 M CA -0.460 54.689 55.300 -0.251 0.000 0.934 886 M CB 0.910 33.329 32.600 -0.301 0.000 1.542 886 M HN 0.166 nan 8.290 nan 0.000 0.424 887 L N 6.195 127.230 121.223 -0.313 0.000 2.287 887 L HA 0.437 4.795 4.340 0.031 0.000 0.287 887 L C -1.287 175.378 176.870 -0.342 0.000 1.022 887 L CA -0.800 53.915 54.840 -0.209 0.000 0.814 887 L CB 0.703 42.703 42.059 -0.098 0.000 1.217 887 L HN 0.648 nan 8.230 nan 0.000 0.420 888 Y N 2.205 122.367 120.300 -0.230 0.000 2.341 888 Y HA 0.432 5.001 4.550 0.031 0.000 0.340 888 Y C 0.213 175.924 175.900 -0.316 0.000 0.997 888 Y CA -0.502 57.341 58.100 -0.428 0.000 1.149 888 Y CB 1.296 39.256 38.460 -0.833 0.000 1.171 888 Y HN 0.528 nan 8.280 nan 0.000 0.494 889 Q N 1.795 121.614 119.800 0.032 0.000 2.421 889 Q HA 0.670 5.029 4.340 0.031 0.000 0.280 889 Q C -1.186 175.050 176.000 0.394 0.000 1.085 889 Q CA -1.174 54.745 55.803 0.194 0.000 0.807 889 Q CB 2.753 31.631 28.738 0.233 0.000 1.405 889 Q HN 0.726 nan 8.270 nan 0.000 0.419 890 S N 1.582 117.515 115.700 0.388 0.000 2.570 890 S HA 0.886 5.375 4.470 0.031 0.000 0.286 890 S C -0.910 173.931 174.600 0.401 0.000 1.099 890 S CA -0.746 57.743 58.200 0.483 0.000 0.913 890 S CB 1.608 65.139 63.200 0.551 0.000 1.085 890 S HN 0.562 nan 8.310 nan 0.000 0.480 891 L N -1.341 120.079 121.223 0.328 0.000 2.568 891 L HA 0.759 5.117 4.340 0.031 0.000 0.257 891 L C -1.327 175.483 176.870 -0.101 0.000 1.024 891 L CA -0.752 54.117 54.840 0.049 0.000 0.854 891 L CB 1.009 42.863 42.059 -0.341 0.000 1.460 891 L HN 1.056 nan 8.230 nan 0.000 0.409 892 K N 1.277 121.471 120.400 -0.345 0.000 2.501 892 K HA 0.727 5.065 4.320 0.031 0.000 0.252 892 K C -1.517 174.910 176.600 -0.289 0.000 0.934 892 K CA -0.640 55.311 56.287 -0.559 0.000 0.797 892 K CB 2.609 34.413 32.500 -1.160 0.000 1.270 892 K HN 0.790 nan 8.250 nan 0.000 0.431 893 L N 1.869 122.971 121.223 -0.202 0.000 2.431 893 L HA 0.316 4.675 4.340 0.031 0.000 0.260 893 L C 1.939 178.752 176.870 -0.094 0.000 1.098 893 L CA -0.597 54.194 54.840 -0.081 0.000 0.800 893 L CB 1.209 43.255 42.059 -0.022 0.000 1.210 893 L HN 0.890 nan 8.230 nan 0.000 0.465 894 T N -2.664 111.839 114.554 -0.084 0.000 2.881 894 T HA -0.140 4.228 4.350 0.031 0.000 0.270 894 T C 1.133 175.834 174.700 0.002 0.000 1.068 894 T CA 1.280 63.343 62.100 -0.060 0.000 1.131 894 T CB -0.526 68.294 68.868 -0.081 0.000 0.871 894 T HN 0.728 nan 8.240 nan 0.000 0.479 895 N N 1.362 120.107 118.700 0.074 0.000 2.314 895 N HA 0.262 5.021 4.740 0.031 0.000 0.200 895 N C 1.436 176.969 175.510 0.037 0.000 1.135 895 N CA 0.496 53.601 53.050 0.090 0.000 0.835 895 N CB -0.263 38.330 38.487 0.176 0.000 0.989 895 N HN 0.624 nan 8.380 nan 0.000 0.478 896 G N 0.106 108.889 108.800 -0.027 0.000 2.217 896 G HA2 -0.253 3.725 3.960 0.031 0.000 0.246 896 G HA3 -0.253 3.725 3.960 0.031 0.000 0.246 896 G C -0.081 174.770 174.900 -0.081 0.000 0.990 896 G CA 0.028 45.086 45.100 -0.069 0.000 0.627 896 G HN 0.381 nan 8.290 nan 0.000 0.522 897 I N 0.846 121.406 120.570 -0.017 0.000 2.587 897 I HA 0.216 4.405 4.170 0.031 0.000 0.284 897 I C 0.515 176.628 176.117 -0.007 0.000 1.134 897 I CA -0.115 61.216 61.300 0.051 0.000 1.410 897 I CB 0.239 38.307 38.000 0.112 0.000 1.392 897 I HN 0.173 nan 8.210 nan 0.000 0.545 898 W N 7.295 128.624 121.300 0.048 0.000 2.365 898 W HA 0.504 5.183 4.660 0.032 0.000 0.316 898 W C -0.393 176.153 176.519 0.044 0.000 1.164 898 W CA -0.373 56.999 57.345 0.044 0.000 1.204 898 W CB 0.953 30.439 29.460 0.043 0.000 1.213 898 W HN 0.224 nan 8.180 nan 0.000 0.539 899 I N 4.036 124.799 120.570 0.321 0.000 2.474 899 I HA 0.324 4.513 4.170 0.031 0.000 0.294 899 I C -0.696 175.613 176.117 0.320 0.000 1.005 899 I CA -0.683 60.760 61.300 0.238 0.000 1.113 899 I CB 1.082 39.170 38.000 0.146 0.000 1.289 899 I HN 0.035 nan 8.210 nan 0.000 0.436 900 L N 5.872 127.270 121.223 0.292 0.000 2.322 900 L HA 0.876 5.235 4.340 0.031 0.000 0.281 900 L C -0.091 177.124 176.870 0.574 0.000 1.014 900 L CA -0.189 54.908 54.840 0.428 0.000 0.815 900 L CB 1.680 43.830 42.059 0.152 0.000 1.247 900 L HN 0.715 nan 8.230 nan 0.000 0.421 901 A N 2.635 125.843 122.820 0.648 0.000 2.401 901 A HA 0.836 5.175 4.320 0.031 0.000 0.310 901 A C -0.957 176.823 177.584 0.326 0.000 1.075 901 A CA -0.568 51.754 52.037 0.475 0.000 0.746 901 A CB 1.208 20.387 19.000 0.299 0.000 1.277 901 A HN 0.679 nan 8.150 nan 0.000 0.425 902 E N 0.858 121.132 120.200 0.124 0.000 2.185 902 E HA 0.429 4.798 4.350 0.031 0.000 0.261 902 E C -1.734 174.795 176.600 -0.117 0.000 0.879 902 E CA -0.622 55.653 56.400 -0.208 0.000 0.756 902 E CB 2.275 31.698 29.700 -0.462 0.000 1.152 902 E HN 0.453 nan 8.360 nan 0.000 0.416 903 L N 3.431 124.562 121.223 -0.154 0.000 2.305 903 L HA 0.409 4.768 4.340 0.031 0.000 0.284 903 L C -0.745 176.040 176.870 -0.141 0.000 1.013 903 L CA -0.364 54.430 54.840 -0.076 0.000 0.819 903 L CB 1.100 43.166 42.059 0.012 0.000 1.227 903 L HN 0.426 nan 8.230 nan 0.000 0.417 904 R N 5.724 126.173 120.500 -0.086 0.000 2.387 904 R HA 0.640 4.999 4.340 0.031 0.000 0.314 904 R C -1.480 174.772 176.300 -0.080 0.000 0.958 904 R CA -0.568 55.475 56.100 -0.095 0.000 0.846 904 R CB 0.956 31.224 30.300 -0.053 0.000 1.147 904 R HN 0.757 nan 8.270 nan 0.000 0.447 905 I N 4.409 124.887 120.570 -0.155 0.000 2.362 905 I HA 0.245 4.433 4.170 0.031 0.000 0.289 905 I C -0.305 175.801 176.117 -0.018 0.000 0.994 905 I CA -0.589 60.592 61.300 -0.199 0.000 1.158 905 I CB 1.980 39.683 38.000 -0.494 0.000 1.315 905 I HN 0.502 nan 8.210 nan 0.000 0.451 906 Q N 7.510 127.376 119.800 0.110 0.000 2.309 906 Q HA 0.499 4.858 4.340 0.031 0.000 0.264 906 Q C -2.505 173.563 176.000 0.114 0.000 1.008 906 Q CA -1.926 53.930 55.803 0.089 0.000 0.853 906 Q CB 2.324 31.111 28.738 0.082 0.000 1.314 906 Q HN 0.306 nan 8.270 nan 0.000 0.448 907 P HA 0.170 nan 4.420 nan 0.000 0.288 907 P C 0.355 177.697 177.300 0.071 0.000 1.267 907 P CA 0.135 63.283 63.100 0.079 0.000 0.815 907 P CB 1.201 32.933 31.700 0.053 0.000 0.989 908 G N 2.150 110.997 108.800 0.077 0.000 2.179 908 G HA2 -0.265 3.714 3.960 0.031 0.000 0.260 908 G HA3 -0.265 3.714 3.960 0.031 0.000 0.260 908 G C 0.114 175.056 174.900 0.070 0.000 0.977 908 G CA -0.054 45.084 45.100 0.064 0.000 0.641 908 G HN 0.650 nan 8.290 nan 0.000 0.533 909 N N 0.924 119.676 118.700 0.088 0.000 2.476 909 N HA 0.543 5.301 4.740 0.031 0.000 0.257 909 N C -1.395 174.149 175.510 0.056 0.000 0.970 909 N CA -1.682 51.412 53.050 0.073 0.000 0.938 909 N CB 1.913 40.454 38.487 0.090 0.000 1.144 909 N HN -0.004 nan 8.380 nan 0.000 0.500 910 P HA 0.043 nan 4.420 nan 0.000 0.253 910 P C -1.415 175.683 177.300 -0.336 0.000 1.281 910 P CA 0.321 63.359 63.100 -0.103 0.000 0.792 910 P CB -0.282 31.434 31.700 0.027 0.000 1.193 911 N N -0.703 117.846 118.700 -0.251 0.000 2.287 911 N HA 0.335 5.094 4.740 0.031 0.000 0.289 911 N C -1.267 174.181 175.510 -0.104 0.000 1.066 911 N CA -0.892 51.980 53.050 -0.298 0.000 0.841 911 N CB 0.596 39.003 38.487 -0.133 0.000 1.599 911 N HN -0.236 nan 8.380 nan 0.000 0.476 912 Y N -0.381 119.925 120.300 0.010 0.000 2.419 912 Y HA 0.570 5.139 4.550 0.031 0.000 0.328 912 Y C 0.368 176.286 175.900 0.029 0.000 1.162 912 Y CA -1.222 56.890 58.100 0.019 0.000 1.174 912 Y CB 1.350 39.828 38.460 0.030 0.000 1.228 912 Y HN 0.416 nan 8.280 nan 0.000 0.473 913 T N 4.122 118.785 114.554 0.182 0.000 2.733 913 T HA 0.375 4.744 4.350 0.031 0.000 0.294 913 T C -0.755 174.001 174.700 0.094 0.000 0.956 913 T CA -0.431 61.730 62.100 0.102 0.000 0.987 913 T CB 0.296 69.196 68.868 0.054 0.000 0.920 913 T HN 0.364 nan 8.240 nan 0.000 0.470 914 L N 3.983 125.272 121.223 0.110 0.000 2.265 914 L HA 0.537 4.895 4.340 0.031 0.000 0.289 914 L C -0.324 176.640 176.870 0.156 0.000 1.033 914 L CA 0.044 54.934 54.840 0.084 0.000 0.814 914 L CB 0.969 43.043 42.059 0.025 0.000 1.203 914 L HN 0.500 nan 8.230 nan 0.000 0.423 915 S N 6.399 122.196 115.700 0.161 0.000 2.456 915 S HA 0.676 5.165 4.470 0.031 0.000 0.316 915 S C -0.537 174.285 174.600 0.371 0.000 1.089 915 S CA -0.510 57.844 58.200 0.256 0.000 1.101 915 S CB 0.816 64.195 63.200 0.300 0.000 0.995 915 S HN 0.511 nan 8.310 nan 0.000 0.468 916 L N 3.403 124.803 121.223 0.295 0.000 2.341 916 L HA 0.581 4.940 4.340 0.031 0.000 0.278 916 L C -0.081 176.820 176.870 0.050 0.000 1.005 916 L CA -0.612 54.373 54.840 0.242 0.000 0.818 916 L CB 1.562 43.763 42.059 0.237 0.000 1.259 916 L HN 0.376 nan 8.230 nan 0.000 0.418 917 K N 2.316 122.674 120.400 -0.070 0.000 2.345 917 K HA 0.655 4.993 4.320 0.031 0.000 0.255 917 K C -1.579 174.965 176.600 -0.094 0.000 0.934 917 K CA -0.466 55.653 56.287 -0.281 0.000 0.801 917 K CB 2.306 34.317 32.500 -0.816 0.000 1.137 917 K HN 0.588 nan 8.250 nan 0.000 0.424 918 C N 2.865 122.127 119.300 -0.063 0.000 2.811 918 C HA 0.322 4.800 4.460 0.031 0.000 0.352 918 C C 1.098 176.087 174.990 -0.001 0.000 1.098 918 C CA -0.662 58.366 59.018 0.016 0.000 1.295 918 C CB 1.127 28.913 27.740 0.077 0.000 1.758 918 C HN 1.023 nan 8.230 nan 0.000 0.488 919 R N 2.651 123.160 120.500 0.015 0.000 2.293 919 R HA -0.006 4.353 4.340 0.031 0.000 0.219 919 R C 0.874 177.189 176.300 0.025 0.000 1.091 919 R CA 1.217 57.323 56.100 0.010 0.000 1.004 919 R CB 0.067 30.378 30.300 0.018 0.000 0.865 919 R HN 0.711 nan 8.270 nan 0.000 0.469 920 A N 1.625 124.475 122.820 0.049 0.000 3.047 920 A HA 0.285 4.623 4.320 0.031 0.000 0.337 920 A C -1.919 175.711 177.584 0.077 0.000 1.143 920 A CA -1.327 50.742 52.037 0.055 0.000 0.905 920 A CB 0.552 19.589 19.000 0.062 0.000 1.088 920 A HN -0.067 nan 8.150 nan 0.000 0.488 921 P HA -0.200 nan 4.420 nan 0.000 0.225 921 P C 1.114 178.490 177.300 0.127 0.000 1.148 921 P CA 1.057 64.205 63.100 0.081 0.000 0.779 921 P CB 0.234 31.959 31.700 0.042 0.000 0.780 922 E N 1.123 121.398 120.200 0.124 0.000 2.267 922 E HA -0.119 4.250 4.350 0.031 0.000 0.197 922 E C 1.772 178.547 176.600 0.291 0.000 0.998 922 E CA 1.604 58.108 56.400 0.174 0.000 0.830 922 E CB -1.354 28.422 29.700 0.127 0.000 0.751 922 E HN 0.282 nan 8.360 nan 0.000 0.491 923 V N -1.126 118.946 119.914 0.262 0.000 2.871 923 V HA -0.065 4.074 4.120 0.031 0.000 0.256 923 V C 2.232 178.541 176.094 0.359 0.000 1.082 923 V CA 1.219 63.730 62.300 0.352 0.000 1.105 923 V CB -0.314 31.676 31.823 0.279 0.000 0.713 923 V HN 0.066 nan 8.190 nan 0.000 0.473 924 S N 1.709 117.561 115.700 0.254 0.000 2.365 924 S HA -0.338 4.151 4.470 0.031 0.000 0.225 924 S C 2.006 176.617 174.600 0.020 0.000 1.039 924 S CA 2.384 60.695 58.200 0.186 0.000 1.033 924 S CB -0.535 62.825 63.200 0.266 0.000 0.887 924 S HN 0.962 nan 8.310 nan 0.000 0.447 925 Q N 0.012 119.846 119.800 0.057 0.000 2.181 925 Q HA -0.185 4.174 4.340 0.031 0.000 0.205 925 Q C 1.628 177.508 176.000 -0.199 0.000 0.980 925 Q CA 1.762 57.468 55.803 -0.163 0.000 0.862 925 Q CB -0.695 28.003 28.738 -0.067 0.000 0.905 925 Q HN 0.646 nan 8.270 nan 0.000 0.429 926 Y N 0.783 121.111 120.300 0.047 0.000 2.314 926 Y HA -0.086 4.481 4.550 0.029 0.000 0.293 926 Y C 2.254 178.181 175.900 0.045 0.000 1.129 926 Y CA 0.407 58.536 58.100 0.049 0.000 1.201 926 Y CB -0.034 38.475 38.460 0.082 0.000 0.999 926 Y HN 0.118 nan 8.280 nan 0.000 0.541 927 I N -0.619 120.079 120.570 0.214 0.000 2.226 927 I HA -0.318 3.871 4.170 0.031 0.000 0.245 927 I C 2.317 178.522 176.117 0.146 0.000 1.100 927 I CA 1.488 62.935 61.300 0.246 0.000 1.374 927 I CB -1.468 36.660 38.000 0.214 0.000 1.057 927 I HN 0.291 nan 8.210 nan 0.000 0.413 928 Y N 2.465 122.610 120.300 -0.258 0.000 2.081 928 Y HA -0.316 4.252 4.550 0.030 0.000 0.280 928 Y C 2.676 178.507 175.900 -0.115 0.000 1.163 928 Y CA 1.993 59.851 58.100 -0.404 0.000 1.135 928 Y CB -0.752 37.038 38.460 -1.115 0.000 0.970 928 Y HN 0.234 nan 8.280 nan 0.000 0.498 929 Q N -0.446 119.014 119.800 -0.567 0.000 2.152 929 Q HA -0.189 4.169 4.340 0.031 0.000 0.206 929 Q C 2.386 178.218 176.000 -0.280 0.000 0.985 929 Q CA 2.150 57.647 55.803 -0.511 0.000 0.863 929 Q CB -0.434 28.201 28.738 -0.173 0.000 0.904 929 Q HN 0.446 nan 8.270 nan 0.000 0.422 930 V N -0.140 119.722 119.914 -0.086 0.000 2.261 930 V HA -0.292 3.847 4.120 0.031 0.000 0.246 930 V C 1.737 177.834 176.094 0.005 0.000 1.047 930 V CA 1.872 64.172 62.300 0.001 0.000 1.015 930 V CB -0.623 31.264 31.823 0.106 0.000 0.642 930 V HN 0.376 nan 8.190 nan 0.000 0.446 931 Y N 0.535 120.788 120.300 -0.078 0.000 2.069 931 Y HA -0.368 4.200 4.550 0.030 0.000 0.278 931 Y C 2.496 178.313 175.900 -0.138 0.000 1.175 931 Y CA 2.377 60.445 58.100 -0.055 0.000 1.134 931 Y CB -0.368 38.092 38.460 -0.001 0.000 0.965 931 Y HN 0.389 nan 8.280 nan 0.000 0.498 932 D N -0.915 119.427 120.400 -0.097 0.000 2.092 932 D HA -0.189 4.470 4.640 0.031 0.000 0.193 932 D C 2.188 178.376 176.300 -0.187 0.000 0.994 932 D CA 2.022 55.914 54.000 -0.180 0.000 0.828 932 D CB -0.189 40.366 40.800 -0.409 0.000 0.963 932 D HN 0.170 nan 8.370 nan 0.000 0.450 933 S N -0.571 114.987 115.700 -0.237 0.000 2.359 933 S HA -0.154 4.335 4.470 0.031 0.000 0.224 933 S C 2.127 176.391 174.600 -0.560 0.000 1.035 933 S CA 0.983 58.966 58.200 -0.362 0.000 1.018 933 S CB -0.359 62.662 63.200 -0.298 0.000 0.876 933 S HN 0.336 nan 8.310 nan 0.000 0.448 934 I N 1.208 121.539 120.570 -0.398 0.000 2.226 934 I HA -0.163 4.026 4.170 0.031 0.000 0.245 934 I C 1.803 177.788 176.117 -0.220 0.000 1.100 934 I CA 1.201 62.301 61.300 -0.333 0.000 1.374 934 I CB -0.299 37.590 38.000 -0.185 0.000 1.057 934 I HN 0.221 nan 8.210 nan 0.000 0.413 935 L N -0.079 121.061 121.223 -0.137 0.000 2.492 935 L HA -0.025 4.334 4.340 0.031 0.000 0.223 935 L C 2.055 178.884 176.870 -0.068 0.000 1.132 935 L CA 0.658 55.466 54.840 -0.054 0.000 0.850 935 L CB -0.295 41.789 42.059 0.042 0.000 0.966 935 L HN 0.142 nan 8.230 nan 0.000 0.454 936 K N -0.579 119.747 120.400 -0.125 0.000 2.361 936 K HA 0.146 4.485 4.320 0.031 0.000 0.194 936 K C 0.234 176.771 176.600 -0.105 0.000 1.032 936 K CA 0.078 56.304 56.287 -0.103 0.000 1.048 936 K CB 0.454 32.890 32.500 -0.106 0.000 0.842 936 K HN 0.297 nan 8.250 nan 0.000 0.526 937 N N 0.000 118.597 118.700 -0.172 0.000 1.763 937 N HA 0.000 4.759 4.740 0.031 0.000 0.220 937 N CA 0.000 52.975 53.050 -0.126 0.000 0.885 937 N CB 0.000 38.332 38.487 -0.258 0.000 1.341 937 N HN 0.000 nan 8.380 nan 0.000 0.667