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 3hs9_1_A DATA FIRST_RESID 705 DATA SEQUENCE GGYVAPKAVW LPAVKAKGLE ISGTFTHRQG HIYMEMNFTN KALQHMTDFA DATA SEQUENCE IQFNKNSFGV IPSTPLAIHT PLMPNQSIDV SLPLNTLGPV MKMEPLNNLQ DATA SEQUENCE VAVKNNIDVF YFSCLIPLNV LFVEDGKMER QVFLATWKDI PNENELQFQI DATA SEQUENCE KECHLNADTV SSKLQNNNVY TIAKRNVEGQ DMLYQSLKLT NGIWILAELR DATA SEQUENCE IQPGNPNYTL SLKCRAPEVS QYIYQVYDSI LKN 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 705 G HA2 0.000 nan 3.960 nan 0.000 0.244 705 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 705 G C 0.000 174.930 174.900 0.049 0.000 0.946 705 G CA 0.000 45.126 45.100 0.044 0.000 0.502 706 G N -1.587 107.251 108.800 0.063 0.000 2.535 706 G HA2 0.487 4.444 3.960 -0.004 0.000 0.282 706 G HA3 0.487 4.444 3.960 -0.004 0.000 0.282 706 G C -0.683 174.259 174.900 0.070 0.000 1.350 706 G CA -0.406 44.730 45.100 0.060 0.000 1.039 706 G HN 0.972 nan 8.290 nan 0.000 0.509 707 Y N -0.212 120.069 120.300 -0.031 0.000 2.377 707 Y HA 0.441 4.988 4.550 -0.004 0.000 0.330 707 Y C -0.314 175.578 175.900 -0.013 0.000 1.108 707 Y CA -0.517 57.567 58.100 -0.027 0.000 1.308 707 Y CB 0.938 39.371 38.460 -0.044 0.000 1.216 707 Y HN 0.158 nan 8.280 nan 0.000 0.518 708 V N 7.068 126.467 119.914 -0.859 0.000 2.376 708 V HA 0.561 4.679 4.120 -0.004 0.000 0.287 708 V C 0.035 175.585 176.094 -0.906 0.000 1.015 708 V CA -0.992 60.899 62.300 -0.682 0.000 0.834 708 V CB 0.762 32.412 31.823 -0.287 0.000 1.001 708 V HN 1.060 nan 8.190 nan 0.000 0.428 709 A N 8.308 130.709 122.820 -0.698 0.000 2.540 709 A HA 0.480 4.798 4.320 -0.004 0.000 0.239 709 A C -1.936 175.543 177.584 -0.174 0.000 1.061 709 A CA -0.616 51.244 52.037 -0.295 0.000 0.758 709 A CB -0.347 18.650 19.000 -0.006 0.000 0.991 709 A HN 0.637 nan 8.150 nan 0.000 0.502 710 P HA 0.082 nan 4.420 nan 0.000 0.268 710 P C -0.333 176.896 177.300 -0.118 0.000 1.208 710 P CA 0.054 63.096 63.100 -0.096 0.000 0.777 710 P CB 0.399 32.068 31.700 -0.051 0.000 0.875 711 K N 0.779 121.070 120.400 -0.182 0.000 2.286 711 K HA 0.482 4.800 4.320 -0.004 0.000 0.256 711 K C 0.126 176.576 176.600 -0.250 0.000 0.999 711 K CA -0.120 55.993 56.287 -0.291 0.000 0.908 711 K CB 0.238 32.516 32.500 -0.370 0.000 0.981 711 K HN 0.549 nan 8.250 nan 0.000 0.500 712 A N 0.965 123.571 122.820 -0.356 0.000 2.459 712 A HA 0.331 4.649 4.320 -0.004 0.000 0.296 712 A C -0.763 176.635 177.584 -0.310 0.000 1.039 712 A CA -0.889 51.021 52.037 -0.213 0.000 0.698 712 A CB 1.066 20.050 19.000 -0.027 0.000 1.261 712 A HN 0.377 nan 8.150 nan 0.000 0.405 713 V N 2.879 122.674 119.914 -0.198 0.000 2.678 713 V HA -0.129 3.988 4.120 -0.004 0.000 0.304 713 V C 0.671 176.738 176.094 -0.046 0.000 1.086 713 V CA 1.072 63.261 62.300 -0.185 0.000 1.246 713 V CB -0.374 31.378 31.823 -0.120 0.000 0.861 713 V HN 0.992 nan 8.190 nan 0.000 0.491 714 W N 3.759 124.857 121.300 -0.337 0.000 2.777 714 W HA 0.378 5.038 4.660 0.000 0.000 0.260 714 W C 0.293 176.490 176.519 -0.537 0.000 1.194 714 W CA -0.262 56.814 57.345 -0.449 0.000 1.447 714 W CB 0.216 29.208 29.460 -0.780 0.000 1.009 714 W HN 0.434 nan 8.180 nan 0.000 0.613 715 L N 1.991 123.009 121.223 -0.343 0.000 2.442 715 L HA 0.487 4.825 4.340 -0.004 0.000 0.261 715 L C -2.663 174.095 176.870 -0.186 0.000 1.000 715 L CA -1.837 52.843 54.840 -0.266 0.000 0.882 715 L CB 1.126 42.983 42.059 -0.337 0.000 1.207 715 L HN -0.363 nan 8.230 nan 0.000 0.443 716 P HA 0.162 nan 4.420 nan 0.000 0.270 716 P C 0.154 177.382 177.300 -0.121 0.000 1.223 716 P CA 0.084 63.124 63.100 -0.100 0.000 0.785 716 P CB 0.900 32.566 31.700 -0.056 0.000 0.923 717 A N 2.217 124.973 122.820 -0.106 0.000 1.930 717 A HA -0.130 4.188 4.320 -0.004 0.000 0.217 717 A C 1.824 179.344 177.584 -0.107 0.000 1.175 717 A CA 2.082 54.053 52.037 -0.109 0.000 0.627 717 A CB -1.774 17.181 19.000 -0.074 0.000 0.815 717 A HN 0.507 nan 8.150 nan 0.000 0.443 718 V N -3.383 116.487 119.914 -0.073 0.000 3.078 718 V HA -0.026 4.091 4.120 -0.004 0.000 0.265 718 V C 1.526 177.588 176.094 -0.053 0.000 1.122 718 V CA 1.908 64.177 62.300 -0.051 0.000 1.141 718 V CB -0.573 31.234 31.823 -0.027 0.000 0.735 718 V HN 0.298 nan 8.190 nan 0.000 0.498 719 K N 1.015 121.368 120.400 -0.078 0.000 2.367 719 K HA 0.472 4.790 4.320 -0.004 0.000 0.194 719 K C 1.089 177.593 176.600 -0.160 0.000 1.027 719 K CA 0.917 57.171 56.287 -0.055 0.000 1.075 719 K CB 0.977 33.471 32.500 -0.012 0.000 0.845 719 K HN 0.611 nan 8.250 nan 0.000 0.529 720 A N 1.320 123.916 122.820 -0.373 0.000 2.843 720 A HA 0.191 4.509 4.320 -0.004 0.000 0.248 720 A C -0.269 176.905 177.584 -0.683 0.000 0.904 720 A CA -0.416 50.997 52.037 -1.039 0.000 1.091 720 A CB 0.023 18.280 19.000 -1.238 0.000 1.208 720 A HN 0.152 nan 8.150 nan 0.000 0.476 721 K N -0.471 119.785 120.400 -0.240 0.000 2.948 721 K HA -0.291 4.026 4.320 -0.004 0.000 0.253 721 K C 1.027 177.589 176.600 -0.063 0.000 0.970 721 K CA 1.151 57.401 56.287 -0.063 0.000 0.716 721 K CB -1.994 30.551 32.500 0.077 0.000 1.249 721 K HN 1.896 nan 8.250 nan 0.000 0.483 722 G N -0.633 108.106 108.800 -0.102 0.000 2.253 722 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.209 722 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.209 722 G C -0.183 174.686 174.900 -0.052 0.000 0.997 722 G CA -0.138 44.929 45.100 -0.054 0.000 0.640 722 G HN 0.227 nan 8.290 nan 0.000 0.496 723 L N 2.430 123.596 121.223 -0.094 0.000 2.369 723 L HA 0.692 5.030 4.340 -0.004 0.000 0.279 723 L C 0.273 177.080 176.870 -0.105 0.000 1.108 723 L CA -0.464 54.361 54.840 -0.026 0.000 0.852 723 L CB 0.668 42.748 42.059 0.035 0.000 1.169 723 L HN 0.353 nan 8.230 nan 0.000 0.452 724 E N 5.934 126.086 120.200 -0.080 0.000 2.158 724 E HA 0.529 4.876 4.350 -0.004 0.000 0.271 724 E C -1.375 175.085 176.600 -0.233 0.000 0.911 724 E CA -0.624 55.685 56.400 -0.152 0.000 0.767 724 E CB 1.080 30.705 29.700 -0.125 0.000 1.120 724 E HN 0.704 nan 8.360 nan 0.000 0.405 725 I N 3.035 123.390 120.570 -0.359 0.000 2.509 725 I HA 0.334 4.501 4.170 -0.004 0.000 0.293 725 I C -0.337 175.462 176.117 -0.530 0.000 1.020 725 I CA -0.813 60.146 61.300 -0.567 0.000 1.088 725 I CB 2.059 39.604 38.000 -0.758 0.000 1.267 725 I HN 0.443 nan 8.210 nan 0.000 0.430 726 S N 3.814 119.153 115.700 -0.602 0.000 2.570 726 S HA 0.965 5.432 4.470 -0.004 0.000 0.286 726 S C -0.714 173.249 174.600 -1.061 0.000 1.099 726 S CA -0.367 57.397 58.200 -0.727 0.000 0.913 726 S CB 2.261 65.175 63.200 -0.478 0.000 1.085 726 S HN 0.975 nan 8.310 nan 0.000 0.480 727 G N 0.506 108.279 108.800 -1.712 0.000 2.645 727 G HA2 0.701 4.658 3.960 -0.004 0.000 0.292 727 G HA3 0.701 4.658 3.960 -0.004 0.000 0.292 727 G C -0.929 173.245 174.900 -1.209 0.000 1.415 727 G CA -0.022 43.995 45.100 -1.805 0.000 0.785 727 G HN 0.996 nan 8.290 nan 0.000 0.483 728 T N -1.759 112.384 114.554 -0.685 0.000 2.645 728 T HA 0.780 5.127 4.350 -0.004 0.000 0.300 728 T C -1.941 172.622 174.700 -0.229 0.000 1.210 728 T CA -0.535 61.451 62.100 -0.190 0.000 1.034 728 T CB 1.114 69.895 68.868 -0.145 0.000 1.537 728 T HN 0.473 nan 8.240 nan 0.000 0.492 729 F N 0.852 120.870 119.950 0.114 0.000 2.588 729 F HA 0.665 5.188 4.527 -0.006 0.000 0.310 729 F C 0.379 176.219 175.800 0.067 0.000 1.082 729 F CA -0.560 57.519 58.000 0.133 0.000 0.929 729 F CB 2.701 41.770 39.000 0.115 0.000 1.254 729 F HN 0.758 nan 8.300 nan 0.000 0.455 730 T N -1.847 112.896 114.554 0.314 0.000 2.883 730 T HA 0.563 4.911 4.350 -0.004 0.000 0.296 730 T C -1.844 173.052 174.700 0.326 0.000 1.117 730 T CA -0.787 61.452 62.100 0.232 0.000 1.006 730 T CB 1.986 70.942 68.868 0.147 0.000 1.191 730 T HN 0.765 nan 8.240 nan 0.000 0.508 731 H N 0.625 119.787 119.070 0.154 0.000 3.092 731 H HA 0.589 5.142 4.556 -0.004 0.000 0.308 731 H C -0.630 174.795 175.328 0.161 0.000 1.047 731 H CA -0.600 55.538 56.048 0.150 0.000 1.466 731 H CB 0.667 30.459 29.762 0.051 0.000 1.597 731 H HN 0.858 nan 8.280 nan 0.000 0.512 732 R N 2.924 123.433 120.500 0.014 0.000 2.532 732 R HA 0.392 4.730 4.340 -0.004 0.000 0.297 732 R C -0.773 175.545 176.300 0.029 0.000 0.984 732 R CA -1.075 55.039 56.100 0.025 0.000 0.884 732 R CB 1.312 31.637 30.300 0.041 0.000 1.182 732 R HN 0.495 nan 8.270 nan 0.000 0.442 733 Q N 1.658 121.461 119.800 0.004 0.000 2.435 733 Q HA -0.196 4.142 4.340 -0.004 0.000 0.312 733 Q C 0.645 176.731 176.000 0.144 0.000 1.333 733 Q CA 1.296 57.136 55.803 0.062 0.000 0.883 733 Q CB -2.043 26.732 28.738 0.060 0.000 1.170 733 Q HN 1.302 nan 8.270 nan 0.000 0.443 734 G N -0.385 108.328 108.800 -0.144 0.000 2.295 734 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.287 734 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.287 734 G C -0.596 174.160 174.900 -0.240 0.000 1.055 734 G CA 0.407 45.375 45.100 -0.220 0.000 0.922 734 G HN 0.671 nan 8.290 nan 0.000 0.503 735 H N -1.583 117.301 119.070 -0.309 0.000 2.894 735 H HA 0.601 5.155 4.556 -0.004 0.000 0.367 735 H C 0.127 175.275 175.328 -0.300 0.000 1.144 735 H CA -0.868 55.028 56.048 -0.253 0.000 1.180 735 H CB 1.177 30.779 29.762 -0.267 0.000 1.758 735 H HN 0.228 nan 8.280 nan 0.000 0.541 736 I N 3.103 123.575 120.570 -0.163 0.000 2.353 736 I HA 0.273 4.441 4.170 -0.004 0.000 0.293 736 I C -0.782 175.191 176.117 -0.239 0.000 0.992 736 I CA -0.375 60.908 61.300 -0.028 0.000 1.268 736 I CB 0.467 38.521 38.000 0.090 0.000 1.387 736 I HN 0.441 nan 8.210 nan 0.000 0.478 737 Y N 5.240 125.657 120.300 0.195 0.000 2.425 737 Y HA 0.467 5.015 4.550 -0.003 0.000 0.344 737 Y C 0.028 176.047 175.900 0.197 0.000 0.969 737 Y CA -0.994 57.207 58.100 0.169 0.000 1.052 737 Y CB 1.846 40.358 38.460 0.088 0.000 1.215 737 Y HN 0.458 nan 8.280 nan 0.000 0.451 738 M N 4.083 123.879 119.600 0.327 0.000 2.156 738 M HA 0.244 4.722 4.480 -0.004 0.000 0.345 738 M C -0.917 175.430 176.300 0.078 0.000 1.398 738 M CA -0.079 55.283 55.300 0.103 0.000 1.148 738 M CB 0.345 33.075 32.600 0.217 0.000 1.663 738 M HN 0.581 nan 8.290 nan 0.000 0.464 739 E N 6.943 127.107 120.200 -0.060 0.000 2.046 739 E HA 0.324 4.672 4.350 -0.004 0.000 0.279 739 E C -0.914 175.553 176.600 -0.222 0.000 0.989 739 E CA 0.058 56.399 56.400 -0.099 0.000 0.798 739 E CB 0.984 30.613 29.700 -0.119 0.000 1.086 739 E HN 0.809 nan 8.360 nan 0.000 0.399 740 M N 1.996 121.516 119.600 -0.133 0.000 2.654 740 M HA 0.330 4.807 4.480 -0.004 0.000 0.310 740 M C 0.212 176.422 176.300 -0.151 0.000 1.211 740 M CA -0.704 54.471 55.300 -0.209 0.000 0.947 740 M CB 1.697 34.285 32.600 -0.021 0.000 1.647 740 M HN 0.186 nan 8.290 nan 0.000 0.481 741 N N 1.220 119.772 118.700 -0.247 0.000 2.371 741 N HA 0.425 5.163 4.740 -0.004 0.000 0.291 741 N C -2.218 173.185 175.510 -0.178 0.000 1.053 741 N CA -0.262 52.711 53.050 -0.128 0.000 0.870 741 N CB 1.303 39.679 38.487 -0.185 0.000 1.503 741 N HN 0.490 nan 8.380 nan 0.000 0.485 742 F N 1.139 120.971 119.950 -0.197 0.000 2.436 742 F HA 0.381 4.904 4.527 -0.005 0.000 0.340 742 F C 0.637 176.355 175.800 -0.137 0.000 1.113 742 F CA -0.539 57.347 58.000 -0.189 0.000 1.022 742 F CB 2.090 40.909 39.000 -0.300 0.000 1.128 742 F HN 0.141 nan 8.300 nan 0.000 0.466 743 T N 2.275 116.855 114.554 0.043 0.000 2.861 743 T HA 0.198 4.546 4.350 -0.004 0.000 0.287 743 T C -0.874 173.857 174.700 0.053 0.000 1.003 743 T CA -0.867 61.248 62.100 0.023 0.000 0.977 743 T CB 1.287 70.137 68.868 -0.030 0.000 0.996 743 T HN 0.370 nan 8.240 nan 0.000 0.448 744 N N 2.227 120.967 118.700 0.067 0.000 2.589 744 N HA 0.222 4.960 4.740 -0.004 0.000 0.232 744 N C 0.123 175.660 175.510 0.045 0.000 1.015 744 N CA -0.456 52.645 53.050 0.085 0.000 0.931 744 N CB 0.540 39.097 38.487 0.117 0.000 1.150 744 N HN 0.480 nan 8.380 nan 0.000 0.512 745 K N 1.246 121.660 120.400 0.023 0.000 2.437 745 K HA 0.322 4.639 4.320 -0.004 0.000 0.205 745 K C 0.052 176.657 176.600 0.008 0.000 1.026 745 K CA -0.359 55.932 56.287 0.006 0.000 1.153 745 K CB 0.755 33.247 32.500 -0.014 0.000 0.863 745 K HN 0.451 nan 8.250 nan 0.000 0.502 746 A N 0.439 123.272 122.820 0.022 0.000 2.248 746 A HA 0.281 4.599 4.320 -0.004 0.000 0.316 746 A C 0.755 178.355 177.584 0.026 0.000 1.101 746 A CA -0.501 51.548 52.037 0.020 0.000 0.875 746 A CB 0.486 19.501 19.000 0.024 0.000 1.207 746 A HN 0.119 nan 8.150 nan 0.000 0.504 747 L N -0.975 120.262 121.223 0.023 0.000 2.156 747 L HA 0.080 4.418 4.340 -0.004 0.000 0.208 747 L C 1.018 177.912 176.870 0.040 0.000 1.095 747 L CA 1.860 56.717 54.840 0.027 0.000 0.770 747 L CB -0.777 41.296 42.059 0.022 0.000 0.914 747 L HN 0.768 nan 8.230 nan 0.000 0.439 748 Q N -1.569 118.251 119.800 0.034 0.000 2.416 748 Q HA 0.264 4.601 4.340 -0.004 0.000 0.279 748 Q C -0.546 175.477 176.000 0.039 0.000 1.101 748 Q CA -0.835 54.997 55.803 0.049 0.000 0.830 748 Q CB 1.384 30.127 28.738 0.008 0.000 1.402 748 Q HN 0.293 nan 8.270 nan 0.000 0.445 749 H N 0.451 119.543 119.070 0.037 0.000 2.929 749 H HA 0.184 4.738 4.556 -0.003 0.000 0.358 749 H C -0.878 174.476 175.328 0.044 0.000 1.111 749 H CA 0.465 56.542 56.048 0.048 0.000 1.409 749 H CB 0.473 30.258 29.762 0.038 0.000 1.373 749 H HN 0.499 nan 8.280 nan 0.000 0.610 750 M N 2.370 121.997 119.600 0.045 0.000 2.393 750 M HA 0.316 4.793 4.480 -0.004 0.000 0.316 750 M C -0.358 175.938 176.300 -0.007 0.000 1.087 750 M CA -0.518 54.743 55.300 -0.065 0.000 0.937 750 M CB 2.482 35.118 32.600 0.061 0.000 1.668 750 M HN 0.934 nan 8.290 nan 0.000 0.438 751 T N -2.977 111.447 114.554 -0.216 0.000 2.804 751 T HA 0.501 4.849 4.350 -0.004 0.000 0.290 751 T C -0.827 173.673 174.700 -0.334 0.000 1.099 751 T CA -0.855 61.166 62.100 -0.133 0.000 1.011 751 T CB 1.286 70.176 68.868 0.038 0.000 1.291 751 T HN 0.721 nan 8.240 nan 0.000 0.523 752 D N -0.013 120.306 120.400 -0.136 0.000 2.737 752 D HA -0.133 4.505 4.640 -0.004 0.000 0.238 752 D C -1.032 175.183 176.300 -0.141 0.000 1.157 752 D CA 0.633 54.570 54.000 -0.106 0.000 0.694 752 D CB -1.530 39.210 40.800 -0.099 0.000 1.021 752 D HN 0.457 nan 8.370 nan 0.000 0.420 753 F N 0.692 120.634 119.950 -0.013 0.000 2.412 753 F HA 0.525 5.049 4.527 -0.005 0.000 0.348 753 F C 1.038 176.832 175.800 -0.011 0.000 1.102 753 F CA 0.001 57.991 58.000 -0.017 0.000 1.196 753 F CB 1.329 40.260 39.000 -0.115 0.000 1.144 753 F HN 0.172 nan 8.300 nan 0.000 0.541 754 A N 4.519 127.489 122.820 0.250 0.000 2.589 754 A HA 0.751 5.069 4.320 -0.004 0.000 0.296 754 A C -1.806 175.875 177.584 0.163 0.000 1.062 754 A CA -0.557 51.565 52.037 0.141 0.000 0.686 754 A CB 1.322 20.361 19.000 0.065 0.000 1.282 754 A HN 0.727 nan 8.150 nan 0.000 0.404 755 I N 0.400 121.036 120.570 0.110 0.000 2.582 755 I HA 0.548 4.715 4.170 -0.004 0.000 0.292 755 I C -0.999 175.133 176.117 0.025 0.000 1.066 755 I CA -0.337 61.034 61.300 0.118 0.000 1.053 755 I CB 2.074 40.189 38.000 0.192 0.000 1.241 755 I HN 0.793 nan 8.210 nan 0.000 0.421 756 Q N 6.014 125.850 119.800 0.059 0.000 2.323 756 Q HA 0.471 4.808 4.340 -0.004 0.000 0.271 756 Q C -1.663 174.485 176.000 0.248 0.000 1.048 756 Q CA -0.710 55.123 55.803 0.049 0.000 0.792 756 Q CB 2.732 31.483 28.738 0.022 0.000 1.280 756 Q HN 0.392 nan 8.270 nan 0.000 0.441 757 F N 1.378 121.313 119.950 -0.025 0.000 2.404 757 F HA 0.324 4.846 4.527 -0.008 0.000 0.339 757 F C 0.777 176.563 175.800 -0.023 0.000 1.105 757 F CA -1.288 56.690 58.000 -0.037 0.000 1.087 757 F CB 0.822 39.817 39.000 -0.007 0.000 1.143 757 F HN 0.497 nan 8.300 nan 0.000 0.491 758 N N 1.622 120.407 118.700 0.141 0.000 2.379 758 N HA 0.105 4.843 4.740 -0.004 0.000 0.260 758 N C -0.597 174.955 175.510 0.070 0.000 1.254 758 N CA -0.363 52.737 53.050 0.084 0.000 0.958 758 N CB 0.589 39.106 38.487 0.050 0.000 1.208 758 N HN 0.416 nan 8.380 nan 0.000 0.532 759 K N 0.453 120.880 120.400 0.044 0.000 2.484 759 K HA 0.028 4.346 4.320 -0.004 0.000 0.280 759 K C -0.707 175.897 176.600 0.008 0.000 1.013 759 K CA 0.499 56.803 56.287 0.028 0.000 1.029 759 K CB -0.152 32.355 32.500 0.012 0.000 0.902 759 K HN 0.762 nan 8.250 nan 0.000 0.481 760 N N -0.614 118.090 118.700 0.007 0.000 2.484 760 N HA 0.169 4.906 4.740 -0.004 0.000 0.269 760 N C -0.135 175.357 175.510 -0.030 0.000 1.237 760 N CA -0.877 52.166 53.050 -0.011 0.000 0.838 760 N CB 1.517 39.999 38.487 -0.008 0.000 1.593 760 N HN 0.153 nan 8.380 nan 0.000 0.485 761 S N -0.203 115.453 115.700 -0.074 0.000 2.389 761 S HA -0.172 4.296 4.470 -0.004 0.000 0.231 761 S C 0.603 174.988 174.600 -0.357 0.000 1.052 761 S CA 1.566 59.618 58.200 -0.246 0.000 1.053 761 S CB -0.633 62.351 63.200 -0.359 0.000 0.886 761 S HN 0.574 nan 8.310 nan 0.000 0.456 762 F N 0.444 120.353 119.950 -0.069 0.000 2.695 762 F HA 0.370 4.895 4.527 -0.003 0.000 0.303 762 F C 1.616 177.399 175.800 -0.028 0.000 1.091 762 F CA 0.103 58.069 58.000 -0.057 0.000 1.300 762 F CB 0.155 39.107 39.000 -0.080 0.000 1.071 762 F HN 0.284 nan 8.300 nan 0.000 0.578 763 G N 1.536 110.393 108.800 0.095 0.000 2.256 763 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.272 763 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.272 763 G C -0.145 174.822 174.900 0.112 0.000 1.076 763 G CA -0.023 45.121 45.100 0.072 0.000 0.882 763 G HN 0.125 nan 8.290 nan 0.000 0.497 764 V N 0.788 120.794 119.914 0.153 0.000 2.583 764 V HA 0.693 4.810 4.120 -0.004 0.000 0.287 764 V C 0.846 177.142 176.094 0.336 0.000 1.051 764 V CA -0.036 62.393 62.300 0.214 0.000 1.010 764 V CB 1.715 33.651 31.823 0.188 0.000 0.988 764 V HN 0.445 nan 8.190 nan 0.000 0.478 765 I N 6.389 127.108 120.570 0.249 0.000 2.722 765 I HA 0.434 4.601 4.170 -0.004 0.000 0.292 765 I C -2.623 173.420 176.117 -0.123 0.000 1.267 765 I CA -2.091 59.233 61.300 0.040 0.000 1.036 765 I CB 3.425 41.438 38.000 0.020 0.000 1.281 765 I HN 0.466 nan 8.210 nan 0.000 0.423 766 P HA 0.192 nan 4.420 nan 0.000 0.274 766 P C -0.294 176.928 177.300 -0.131 0.000 1.231 766 P CA -0.153 62.782 63.100 -0.275 0.000 0.790 766 P CB 0.981 32.438 31.700 -0.404 0.000 0.951 767 S N -0.679 114.981 115.700 -0.067 0.000 2.528 767 S HA 0.076 4.544 4.470 -0.004 0.000 0.219 767 S C 0.924 175.509 174.600 -0.024 0.000 0.985 767 S CA 0.500 58.679 58.200 -0.035 0.000 0.914 767 S CB -0.361 62.830 63.200 -0.016 0.000 0.776 767 S HN 0.796 nan 8.310 nan 0.000 0.526 768 T N -0.740 113.795 114.554 -0.031 0.000 2.792 768 T HA 0.581 4.929 4.350 -0.004 0.000 0.303 768 T C -3.410 171.273 174.700 -0.028 0.000 1.310 768 T CA -1.851 60.241 62.100 -0.014 0.000 1.007 768 T CB 0.917 69.791 68.868 0.010 0.000 1.335 768 T HN -0.253 nan 8.240 nan 0.000 0.504 769 P HA 0.399 nan 4.420 nan 0.000 0.273 769 P C -0.560 176.734 177.300 -0.010 0.000 1.250 769 P CA -0.855 62.238 63.100 -0.012 0.000 0.793 769 P CB 0.182 31.885 31.700 0.005 0.000 1.011 770 L N 0.920 122.141 121.223 -0.003 0.000 2.534 770 L HA 0.246 4.583 4.340 -0.004 0.000 0.271 770 L C 0.202 177.023 176.870 -0.082 0.000 1.178 770 L CA 0.352 55.178 54.840 -0.023 0.000 0.907 770 L CB -0.633 41.428 42.059 0.004 0.000 1.164 770 L HN 0.423 nan 8.230 nan 0.000 0.482 771 A N 7.588 130.326 122.820 -0.137 0.000 2.880 771 A HA 0.425 4.742 4.320 -0.004 0.000 0.328 771 A C -0.141 177.145 177.584 -0.496 0.000 1.440 771 A CA -0.300 51.583 52.037 -0.258 0.000 1.068 771 A CB -0.453 18.459 19.000 -0.147 0.000 1.163 771 A HN 0.616 nan 8.150 nan 0.000 0.510 772 I N 4.627 124.907 120.570 -0.483 0.000 2.714 772 I HA 0.202 4.369 4.170 -0.004 0.000 0.276 772 I C -0.395 175.570 176.117 -0.253 0.000 1.196 772 I CA -0.289 60.722 61.300 -0.482 0.000 1.068 772 I CB 0.267 37.942 38.000 -0.543 0.000 1.291 772 I HN 0.747 nan 8.210 nan 0.000 0.530 773 H N 3.515 122.577 119.070 -0.013 0.000 2.498 773 H HA 0.487 5.041 4.556 -0.004 0.000 0.239 773 H C -0.847 174.493 175.328 0.020 0.000 1.586 773 H CA -0.427 55.630 56.048 0.014 0.000 1.164 773 H CB 0.022 29.786 29.762 0.002 0.000 1.597 773 H HN 0.272 nan 8.280 nan 0.000 0.516 774 T N 2.090 116.733 114.554 0.149 0.000 2.932 774 T HA 0.257 4.605 4.350 -0.004 0.000 0.318 774 T C -2.926 171.852 174.700 0.130 0.000 1.265 774 T CA -1.247 60.923 62.100 0.117 0.000 1.036 774 T CB 2.561 71.471 68.868 0.070 0.000 1.209 774 T HN 0.232 nan 8.240 nan 0.000 0.484 775 P HA 0.446 nan 4.420 nan 0.000 0.287 775 P C -0.973 176.425 177.300 0.163 0.000 1.281 775 P CA -0.724 62.474 63.100 0.162 0.000 0.781 775 P CB 0.523 32.289 31.700 0.111 0.000 0.903 776 L N 4.624 125.988 121.223 0.235 0.000 2.283 776 L HA 0.272 4.609 4.340 -0.004 0.000 0.287 776 L C -0.073 176.907 176.870 0.184 0.000 1.073 776 L CA 0.116 55.073 54.840 0.195 0.000 0.822 776 L CB -0.109 42.105 42.059 0.258 0.000 1.186 776 L HN 0.272 nan 8.230 nan 0.000 0.436 777 M N 6.476 126.153 119.600 0.127 0.000 2.288 777 M HA 0.404 4.882 4.480 -0.004 0.000 0.334 777 M C -2.083 174.271 176.300 0.090 0.000 1.150 777 M CA -2.732 52.636 55.300 0.114 0.000 1.118 777 M CB 0.347 32.990 32.600 0.072 0.000 1.501 777 M HN 0.294 nan 8.290 nan 0.000 0.462 778 P HA -0.042 nan 4.420 nan 0.000 0.261 778 P C -0.043 177.281 177.300 0.041 0.000 1.165 778 P CA 0.810 63.945 63.100 0.058 0.000 0.759 778 P CB 0.196 31.927 31.700 0.051 0.000 0.772 779 N N -0.800 117.920 118.700 0.033 0.000 2.815 779 N HA -0.228 4.510 4.740 -0.004 0.000 0.247 779 N C 0.181 175.701 175.510 0.016 0.000 1.030 779 N CA 0.988 54.049 53.050 0.018 0.000 0.881 779 N CB -1.230 37.264 38.487 0.011 0.000 1.134 779 N HN 0.626 nan 8.380 nan 0.000 0.582 780 Q N 0.764 120.581 119.800 0.028 0.000 2.327 780 Q HA 0.370 4.707 4.340 -0.004 0.000 0.254 780 Q C -0.388 175.623 176.000 0.018 0.000 0.952 780 Q CA 0.124 55.941 55.803 0.023 0.000 0.884 780 Q CB 0.839 29.598 28.738 0.035 0.000 1.224 780 Q HN 0.222 nan 8.270 nan 0.000 0.422 781 S N 5.010 120.711 115.700 0.002 0.000 2.672 781 S HA 0.614 5.082 4.470 -0.004 0.000 0.291 781 S C -0.869 173.721 174.600 -0.017 0.000 1.145 781 S CA -0.829 57.367 58.200 -0.007 0.000 1.013 781 S CB 0.467 63.654 63.200 -0.023 0.000 1.017 781 S HN 0.582 nan 8.310 nan 0.000 0.487 782 I N 0.757 121.319 120.570 -0.012 0.000 2.647 782 I HA 0.661 4.828 4.170 -0.004 0.000 0.295 782 I C -1.485 174.624 176.117 -0.014 0.000 1.078 782 I CA -0.882 60.398 61.300 -0.034 0.000 1.048 782 I CB 2.189 40.144 38.000 -0.075 0.000 1.239 782 I HN 0.306 nan 8.210 nan 0.000 0.421 783 D N 5.432 125.808 120.400 -0.040 0.000 2.316 783 D HA 0.442 5.079 4.640 -0.004 0.000 0.245 783 D C -0.301 175.973 176.300 -0.044 0.000 1.171 783 D CA 0.051 54.025 54.000 -0.044 0.000 0.856 783 D CB 2.053 42.812 40.800 -0.068 0.000 1.090 783 D HN 0.321 nan 8.370 nan 0.000 0.476 784 V N 1.709 121.622 119.914 -0.001 0.000 2.483 784 V HA 0.413 4.530 4.120 -0.004 0.000 0.295 784 V C 0.304 176.406 176.094 0.013 0.000 1.035 784 V CA -0.667 61.630 62.300 -0.006 0.000 0.896 784 V CB 1.913 33.760 31.823 0.041 0.000 0.986 784 V HN 0.446 nan 8.190 nan 0.000 0.447 785 S N 4.547 120.249 115.700 0.005 0.000 2.577 785 S HA 0.507 4.975 4.470 -0.004 0.000 0.294 785 S C -0.855 173.830 174.600 0.141 0.000 1.161 785 S CA -0.450 57.772 58.200 0.037 0.000 1.143 785 S CB 0.305 63.462 63.200 -0.071 0.000 0.991 785 S HN 0.576 nan 8.310 nan 0.000 0.475 786 L N 8.278 129.618 121.223 0.195 0.000 2.261 786 L HA 0.609 4.947 4.340 -0.004 0.000 0.289 786 L C -2.332 174.681 176.870 0.237 0.000 1.059 786 L CA -1.737 53.217 54.840 0.191 0.000 0.816 786 L CB 0.818 42.990 42.059 0.188 0.000 1.191 786 L HN 0.326 nan 8.230 nan 0.000 0.431 787 P HA 0.286 nan 4.420 nan 0.000 0.278 787 P C -1.272 176.017 177.300 -0.019 0.000 1.238 787 P CA -0.230 62.867 63.100 -0.005 0.000 0.794 787 P CB 1.242 32.937 31.700 -0.010 0.000 0.955 788 L N 2.054 123.241 121.223 -0.060 0.000 2.333 788 L HA 0.615 4.952 4.340 -0.004 0.000 0.263 788 L C 0.326 177.193 176.870 -0.005 0.000 1.014 788 L CA -0.839 54.020 54.840 0.032 0.000 0.820 788 L CB 1.957 44.132 42.059 0.193 0.000 1.352 788 L HN 0.475 nan 8.230 nan 0.000 0.421 789 N N -2.288 116.426 118.700 0.024 0.000 2.647 789 N HA 0.492 5.230 4.740 -0.004 0.000 0.266 789 N C -0.582 174.957 175.510 0.048 0.000 1.373 789 N CA -0.589 52.468 53.050 0.012 0.000 0.807 789 N CB 1.740 40.223 38.487 -0.007 0.000 1.513 789 N HN 0.509 nan 8.380 nan 0.000 0.505 790 T N -1.987 112.591 114.554 0.040 0.000 3.313 790 T HA 0.315 4.663 4.350 -0.004 0.000 0.263 790 T C 0.346 175.073 174.700 0.045 0.000 0.983 790 T CA -0.453 61.685 62.100 0.063 0.000 0.963 790 T CB -0.892 68.019 68.868 0.073 0.000 1.141 790 T HN 0.462 nan 8.240 nan 0.000 0.526 791 L N 0.429 121.670 121.223 0.031 0.000 2.640 791 L HA 0.436 4.773 4.340 -0.004 0.000 0.230 791 L C 1.557 178.439 176.870 0.019 0.000 1.123 791 L CA -0.507 54.345 54.840 0.019 0.000 0.900 791 L CB -0.063 42.002 42.059 0.009 0.000 1.146 791 L HN 0.510 nan 8.230 nan 0.000 0.484 792 G N 0.375 109.194 108.800 0.031 0.000 2.557 792 G HA2 0.379 4.336 3.960 -0.004 0.000 0.292 792 G HA3 0.379 4.336 3.960 -0.004 0.000 0.292 792 G C -2.420 172.496 174.900 0.027 0.000 1.237 792 G CA -1.059 44.060 45.100 0.030 0.000 0.978 792 G HN -0.130 nan 8.290 nan 0.000 0.498 793 P HA 0.081 nan 4.420 nan 0.000 0.260 793 P C -0.108 177.199 177.300 0.012 0.000 1.185 793 P CA -0.056 63.053 63.100 0.015 0.000 0.763 793 P CB 0.702 32.412 31.700 0.017 0.000 0.776 794 V N 5.548 125.458 119.914 -0.008 0.000 2.686 794 V HA 0.512 4.630 4.120 -0.004 0.000 0.295 794 V C 0.573 176.643 176.094 -0.040 0.000 1.057 794 V CA -0.061 62.221 62.300 -0.031 0.000 1.012 794 V CB 0.990 32.781 31.823 -0.054 0.000 1.006 794 V HN 0.682 nan 8.190 nan 0.000 0.477 795 M N 4.412 123.978 119.600 -0.057 0.000 2.331 795 M HA 0.397 4.875 4.480 -0.004 0.000 0.249 795 M C -0.933 175.318 176.300 -0.081 0.000 1.010 795 M CA -0.528 54.737 55.300 -0.058 0.000 0.939 795 M CB 1.141 33.721 32.600 -0.034 0.000 2.126 795 M HN 0.530 nan 8.290 nan 0.000 0.472 796 K N 4.923 125.265 120.400 -0.097 0.000 2.453 796 K HA 0.177 4.495 4.320 -0.004 0.000 0.280 796 K C -0.785 175.774 176.600 -0.068 0.000 1.045 796 K CA 0.316 56.537 56.287 -0.109 0.000 1.059 796 K CB 0.504 32.943 32.500 -0.102 0.000 0.901 796 K HN 0.727 nan 8.250 nan 0.000 0.475 797 M N 2.693 122.252 119.600 -0.068 0.000 2.613 797 M HA 0.247 4.724 4.480 -0.004 0.000 0.301 797 M C -0.412 175.880 176.300 -0.014 0.000 1.205 797 M CA -0.631 54.646 55.300 -0.038 0.000 0.950 797 M CB 1.371 33.947 32.600 -0.040 0.000 1.585 797 M HN 0.532 nan 8.290 nan 0.000 0.490 798 E N 1.813 122.017 120.200 0.007 0.000 2.255 798 E HA 0.538 4.886 4.350 -0.004 0.000 0.256 798 E C -2.570 174.058 176.600 0.046 0.000 0.887 798 E CA -1.644 54.780 56.400 0.039 0.000 0.782 798 E CB 0.991 30.713 29.700 0.038 0.000 1.214 798 E HN 0.255 nan 8.360 nan 0.000 0.417 799 P HA 0.099 nan 4.420 nan 0.000 0.272 799 P C 0.655 178.000 177.300 0.076 0.000 1.223 799 P CA -0.602 62.589 63.100 0.151 0.000 0.784 799 P CB 0.669 32.495 31.700 0.210 0.000 0.923 800 L N 1.906 123.152 121.223 0.040 0.000 2.197 800 L HA -0.214 4.123 4.340 -0.004 0.000 0.215 800 L C 1.268 178.038 176.870 -0.167 0.000 1.095 800 L CA 2.091 56.818 54.840 -0.188 0.000 0.764 800 L CB -0.697 41.080 42.059 -0.470 0.000 0.897 800 L HN 0.518 nan 8.230 nan 0.000 0.436 801 N N -1.963 116.636 118.700 -0.169 0.000 2.187 801 N HA 0.008 4.746 4.740 -0.004 0.000 0.212 801 N C 0.164 175.615 175.510 -0.098 0.000 1.152 801 N CA -0.234 52.744 53.050 -0.120 0.000 0.872 801 N CB -0.762 37.614 38.487 -0.185 0.000 1.025 801 N HN 0.253 nan 8.380 nan 0.000 0.514 802 N N 0.933 119.598 118.700 -0.058 0.000 2.483 802 N HA 0.142 4.879 4.740 -0.004 0.000 0.264 802 N C -1.194 174.246 175.510 -0.115 0.000 1.197 802 N CA -0.213 52.794 53.050 -0.073 0.000 0.927 802 N CB 0.458 38.926 38.487 -0.031 0.000 1.065 802 N HN 0.278 nan 8.380 nan 0.000 0.461 803 L N 2.749 123.863 121.223 -0.180 0.000 2.349 803 L HA 0.412 4.750 4.340 -0.004 0.000 0.278 803 L C -0.888 175.818 176.870 -0.275 0.000 0.996 803 L CA -0.393 54.294 54.840 -0.255 0.000 0.825 803 L CB 1.555 43.384 42.059 -0.383 0.000 1.243 803 L HN 0.568 nan 8.230 nan 0.000 0.412 804 Q N 3.752 123.424 119.800 -0.213 0.000 2.274 804 Q HA 0.647 4.985 4.340 -0.004 0.000 0.256 804 Q C -1.128 174.717 176.000 -0.258 0.000 0.927 804 Q CA -0.576 55.114 55.803 -0.189 0.000 0.939 804 Q CB 2.270 30.972 28.738 -0.061 0.000 1.201 804 Q HN 0.532 nan 8.270 nan 0.000 0.426 805 V N 1.004 120.651 119.914 -0.445 0.000 2.864 805 V HA 0.850 4.967 4.120 -0.004 0.000 0.314 805 V C -0.799 175.041 176.094 -0.424 0.000 1.073 805 V CA -0.906 61.081 62.300 -0.521 0.000 0.956 805 V CB 1.978 33.175 31.823 -1.042 0.000 1.023 805 V HN 0.811 nan 8.190 nan 0.000 0.435 806 A N 2.911 125.586 122.820 -0.242 0.000 2.353 806 A HA 0.844 5.162 4.320 -0.004 0.000 0.299 806 A C -1.205 176.341 177.584 -0.062 0.000 1.089 806 A CA -0.483 51.371 52.037 -0.305 0.000 0.736 806 A CB 1.654 20.369 19.000 -0.475 0.000 1.195 806 A HN 0.631 nan 8.150 nan 0.000 0.447 807 V N 2.797 122.767 119.914 0.094 0.000 2.555 807 V HA 0.501 4.619 4.120 -0.004 0.000 0.302 807 V C 0.085 176.301 176.094 0.203 0.000 1.038 807 V CA -0.636 61.833 62.300 0.282 0.000 0.887 807 V CB 1.884 34.031 31.823 0.540 0.000 0.991 807 V HN 0.887 nan 8.190 nan 0.000 0.434 808 K N 3.942 124.443 120.400 0.168 0.000 2.207 808 K HA 0.558 4.876 4.320 -0.004 0.000 0.255 808 K C -0.828 175.787 176.600 0.024 0.000 0.941 808 K CA -0.519 55.779 56.287 0.018 0.000 0.825 808 K CB 1.683 34.159 32.500 -0.039 0.000 1.119 808 K HN 0.937 nan 8.250 nan 0.000 0.430 809 N N 0.532 119.152 118.700 -0.134 0.000 3.283 809 N HA 0.046 4.783 4.740 -0.004 0.000 0.338 809 N C 0.147 175.493 175.510 -0.273 0.000 1.517 809 N CA -0.628 52.178 53.050 -0.407 0.000 0.733 809 N CB -0.325 37.756 38.487 -0.677 0.000 1.797 809 N HN 0.648 nan 8.380 nan 0.000 0.637 810 N N -0.951 117.574 118.700 -0.291 0.000 2.519 810 N HA -0.064 4.674 4.740 -0.004 0.000 0.186 810 N C 0.707 176.137 175.510 -0.132 0.000 1.062 810 N CA 0.832 53.774 53.050 -0.180 0.000 0.910 810 N CB 0.042 38.428 38.487 -0.169 0.000 0.958 810 N HN 0.374 nan 8.380 nan 0.000 0.445 811 I N -0.892 119.611 120.570 -0.112 0.000 2.685 811 I HA 0.169 4.337 4.170 -0.004 0.000 0.251 811 I C 0.418 176.469 176.117 -0.111 0.000 1.102 811 I CA 0.824 62.098 61.300 -0.044 0.000 1.442 811 I CB -0.758 37.293 38.000 0.086 0.000 1.194 811 I HN 0.231 nan 8.210 nan 0.000 0.448 812 D N -1.193 119.038 120.400 -0.281 0.000 2.779 812 D HA 0.292 4.930 4.640 -0.004 0.000 0.331 812 D C -1.299 174.529 176.300 -0.787 0.000 1.331 812 D CA -0.241 53.430 54.000 -0.549 0.000 0.866 812 D CB 2.410 42.821 40.800 -0.650 0.000 1.409 812 D HN -0.297 nan 8.370 nan 0.000 0.486 813 V N 1.846 121.346 119.914 -0.691 0.000 2.394 813 V HA 0.526 4.643 4.120 -0.004 0.000 0.282 813 V C -0.607 175.108 176.094 -0.632 0.000 1.031 813 V CA -0.404 61.569 62.300 -0.546 0.000 0.881 813 V CB 0.720 32.363 31.823 -0.300 0.000 0.982 813 V HN 0.285 nan 8.190 nan 0.000 0.451 814 F N 3.946 123.870 119.950 -0.043 0.000 2.482 814 F HA 0.614 5.140 4.527 -0.003 0.000 0.331 814 F C -0.373 175.411 175.800 -0.026 0.000 1.115 814 F CA -1.050 56.989 58.000 0.065 0.000 0.955 814 F CB 1.291 40.385 39.000 0.156 0.000 1.136 814 F HN 0.331 nan 8.300 nan 0.000 0.452 815 Y N 3.551 124.032 120.300 0.300 0.000 2.330 815 Y HA 0.594 5.143 4.550 -0.003 0.000 0.336 815 Y C -0.222 175.813 175.900 0.224 0.000 1.036 815 Y CA -0.946 57.247 58.100 0.154 0.000 1.125 815 Y CB 1.311 39.821 38.460 0.084 0.000 1.194 815 Y HN 0.525 nan 8.280 nan 0.000 0.469 816 F N -1.203 118.858 119.950 0.184 0.000 2.685 816 F HA 0.883 5.411 4.527 0.001 0.000 0.315 816 F C -1.208 174.590 175.800 -0.003 0.000 1.126 816 F CA -1.160 56.896 58.000 0.092 0.000 0.950 816 F CB 1.378 40.425 39.000 0.078 0.000 1.360 816 F HN 0.219 nan 8.300 nan 0.000 0.469 817 S N 0.367 116.173 115.700 0.175 0.000 2.568 817 S HA 0.831 5.299 4.470 -0.004 0.000 0.293 817 S C -1.118 173.452 174.600 -0.049 0.000 1.089 817 S CA -0.578 57.601 58.200 -0.035 0.000 0.945 817 S CB 1.518 64.708 63.200 -0.016 0.000 1.077 817 S HN 1.209 nan 8.310 nan 0.000 0.485 818 C N 0.497 119.654 119.300 -0.238 0.000 3.239 818 C HA 0.734 5.192 4.460 -0.004 0.000 0.317 818 C C -1.338 173.546 174.990 -0.177 0.000 1.310 818 C CA -1.220 57.602 59.018 -0.326 0.000 1.371 818 C CB -0.470 26.643 27.740 -1.046 0.000 1.714 818 C HN 0.824 nan 8.230 nan 0.000 0.473 819 L N 2.406 123.600 121.223 -0.047 0.000 2.265 819 L HA 0.494 4.832 4.340 -0.004 0.000 0.289 819 L C 0.071 176.869 176.870 -0.121 0.000 1.033 819 L CA -0.497 54.313 54.840 -0.050 0.000 0.814 819 L CB 0.897 42.976 42.059 0.033 0.000 1.203 819 L HN 0.609 nan 8.230 nan 0.000 0.423 820 I N 5.649 125.994 120.570 -0.375 0.000 2.581 820 I HA 0.077 4.245 4.170 -0.004 0.000 0.285 820 I C -1.739 174.135 176.117 -0.404 0.000 1.129 820 I CA -1.577 59.280 61.300 -0.738 0.000 1.397 820 I CB 0.070 37.589 38.000 -0.802 0.000 1.399 820 I HN 0.343 nan 8.210 nan 0.000 0.537 821 P HA 0.003 nan 4.420 nan 0.000 0.266 821 P C 0.504 177.609 177.300 -0.325 0.000 1.215 821 P CA -0.224 62.767 63.100 -0.182 0.000 0.763 821 P CB 1.109 32.768 31.700 -0.069 0.000 0.806 822 L N 3.695 124.739 121.223 -0.298 0.000 2.265 822 L HA -0.181 4.156 4.340 -0.004 0.000 0.215 822 L C 2.379 178.753 176.870 -0.827 0.000 1.117 822 L CA 1.432 56.020 54.840 -0.420 0.000 0.782 822 L CB -1.111 40.866 42.059 -0.136 0.000 0.914 822 L HN 0.462 nan 8.230 nan 0.000 0.441 823 N N -0.210 117.892 118.700 -0.998 0.000 2.443 823 N HA -0.142 4.596 4.740 -0.004 0.000 0.184 823 N C 1.606 176.530 175.510 -0.976 0.000 1.037 823 N CA 1.652 53.710 53.050 -1.653 0.000 0.896 823 N CB -0.676 37.306 38.487 -0.842 0.000 0.959 823 N HN 0.402 nan 8.380 nan 0.000 0.442 824 V N -1.734 117.839 119.914 -0.569 0.000 2.871 824 V HA 0.079 4.197 4.120 -0.004 0.000 0.256 824 V C 1.997 177.880 176.094 -0.352 0.000 1.082 824 V CA 0.740 62.855 62.300 -0.309 0.000 1.105 824 V CB -0.765 31.007 31.823 -0.085 0.000 0.713 824 V HN 0.133 nan 8.190 nan 0.000 0.473 825 L N -0.743 120.221 121.223 -0.432 0.000 2.592 825 L HA 0.313 4.650 4.340 -0.004 0.000 0.227 825 L C 0.395 177.207 176.870 -0.097 0.000 1.127 825 L CA -0.168 54.496 54.840 -0.294 0.000 0.884 825 L CB -0.318 41.465 42.059 -0.460 0.000 1.065 825 L HN 0.203 nan 8.230 nan 0.000 0.457 826 F N 1.332 121.086 119.950 -0.326 0.000 2.438 826 F HA 0.246 4.770 4.527 -0.005 0.000 0.356 826 F C 0.661 176.292 175.800 -0.282 0.000 1.099 826 F CA -1.558 56.289 58.000 -0.256 0.000 1.185 826 F CB 0.344 39.223 39.000 -0.201 0.000 1.115 826 F HN -0.299 nan 8.300 nan 0.000 0.526 827 V N 0.715 120.639 119.914 0.017 0.000 2.743 827 V HA 0.358 4.476 4.120 -0.004 0.000 0.301 827 V C 0.975 177.139 176.094 0.117 0.000 1.057 827 V CA -0.780 61.537 62.300 0.030 0.000 1.006 827 V CB 1.227 33.047 31.823 -0.005 0.000 1.024 827 V HN 0.812 nan 8.190 nan 0.000 0.473 828 E N 0.499 120.807 120.200 0.180 0.000 2.455 828 E HA -0.163 4.185 4.350 -0.004 0.000 0.202 828 E C 0.189 176.910 176.600 0.203 0.000 1.045 828 E CA 1.383 57.930 56.400 0.244 0.000 0.872 828 E CB 0.134 29.959 29.700 0.209 0.000 0.792 828 E HN 0.933 nan 8.360 nan 0.000 0.542 829 D N -1.454 119.001 120.400 0.093 0.000 2.891 829 D HA 0.138 4.775 4.640 -0.004 0.000 0.312 829 D C 0.672 176.939 176.300 -0.054 0.000 1.354 829 D CA -0.103 53.897 54.000 -0.001 0.000 0.838 829 D CB 0.426 41.231 40.800 0.009 0.000 1.117 829 D HN 0.095 nan 8.370 nan 0.000 0.473 830 G N 0.143 108.918 108.800 -0.041 0.000 3.126 830 G HA2 -0.041 3.917 3.960 -0.004 0.000 0.224 830 G HA3 -0.041 3.917 3.960 -0.004 0.000 0.224 830 G C 0.736 175.761 174.900 0.209 0.000 1.142 830 G CA -0.373 44.731 45.100 0.006 0.000 0.759 830 G HN 0.126 nan 8.290 nan 0.000 0.550 831 K N 1.571 121.760 120.400 -0.352 0.000 2.167 831 K HA 0.276 4.594 4.320 -0.004 0.000 0.275 831 K C 0.461 177.104 176.600 0.072 0.000 1.103 831 K CA -0.449 55.664 56.287 -0.289 0.000 0.963 831 K CB -0.076 31.976 32.500 -0.747 0.000 1.243 831 K HN 0.146 nan 8.250 nan 0.000 0.407 832 M N 2.658 122.396 119.600 0.230 0.000 2.252 832 M HA -0.044 4.433 4.480 -0.004 0.000 0.329 832 M C 0.470 176.801 176.300 0.053 0.000 1.101 832 M CA 0.645 55.973 55.300 0.047 0.000 1.117 832 M CB 0.533 33.119 32.600 -0.023 0.000 1.563 832 M HN 0.482 nan 8.290 nan 0.000 0.445 833 E N 3.112 123.315 120.200 0.005 0.000 2.383 833 E HA 0.036 4.383 4.350 -0.004 0.000 0.264 833 E C 0.448 177.075 176.600 0.044 0.000 1.050 833 E CA 0.038 56.447 56.400 0.014 0.000 0.896 833 E CB 0.783 30.479 29.700 -0.006 0.000 0.982 833 E HN 0.725 nan 8.360 nan 0.000 0.424 834 R N 2.114 122.631 120.500 0.028 0.000 2.083 834 R HA -0.185 4.153 4.340 -0.004 0.000 0.237 834 R C 2.042 178.373 176.300 0.051 0.000 1.137 834 R CA 1.235 57.350 56.100 0.026 0.000 0.951 834 R CB -0.169 30.115 30.300 -0.028 0.000 0.851 834 R HN 0.493 nan 8.270 nan 0.000 0.434 835 Q N 0.593 120.404 119.800 0.018 0.000 2.084 835 Q HA -0.081 4.257 4.340 -0.004 0.000 0.202 835 Q C 2.398 178.404 176.000 0.010 0.000 0.978 835 Q CA 1.325 57.134 55.803 0.009 0.000 0.844 835 Q CB -0.496 28.238 28.738 -0.007 0.000 0.898 835 Q HN 0.253 nan 8.270 nan 0.000 0.426 836 V N 0.671 120.583 119.914 -0.004 0.000 2.343 836 V HA -0.218 3.900 4.120 -0.004 0.000 0.247 836 V C 2.057 178.120 176.094 -0.052 0.000 1.051 836 V CA 1.650 63.917 62.300 -0.055 0.000 1.036 836 V CB -0.853 30.907 31.823 -0.105 0.000 0.654 836 V HN 0.150 nan 8.190 nan 0.000 0.451 837 F N 0.323 120.212 119.950 -0.102 0.000 2.069 837 F HA -0.226 4.298 4.527 -0.004 0.000 0.298 837 F C 2.231 178.030 175.800 -0.000 0.000 1.113 837 F CA 1.957 59.926 58.000 -0.052 0.000 1.214 837 F CB -0.227 38.755 39.000 -0.029 0.000 0.978 837 F HN 0.025 nan 8.300 nan 0.000 0.474 838 L N 0.125 121.496 121.223 0.246 0.000 1.997 838 L HA -0.295 4.042 4.340 -0.004 0.000 0.216 838 L C 2.586 179.495 176.870 0.065 0.000 1.074 838 L CA 1.959 56.880 54.840 0.135 0.000 0.763 838 L CB -0.782 41.304 42.059 0.045 0.000 0.890 838 L HN 0.271 nan 8.230 nan 0.000 0.434 839 A N -1.932 120.894 122.820 0.010 0.000 1.930 839 A HA -0.163 4.154 4.320 -0.004 0.000 0.217 839 A C 2.222 179.774 177.584 -0.053 0.000 1.175 839 A CA 2.051 54.077 52.037 -0.018 0.000 0.627 839 A CB -0.840 18.140 19.000 -0.034 0.000 0.815 839 A HN 0.504 nan 8.150 nan 0.000 0.443 840 T N -1.500 112.986 114.554 -0.115 0.000 2.812 840 T HA -0.135 4.213 4.350 -0.004 0.000 0.264 840 T C 1.625 176.211 174.700 -0.189 0.000 1.042 840 T CA 0.909 62.894 62.100 -0.191 0.000 1.140 840 T CB -0.294 68.387 68.868 -0.310 0.000 0.870 840 T HN 0.677 nan 8.240 nan 0.000 0.445 841 W N 2.793 123.870 121.300 -0.371 0.000 2.335 841 W HA -0.115 4.543 4.660 -0.003 0.000 0.311 841 W C 2.190 178.627 176.519 -0.137 0.000 1.213 841 W CA 1.423 58.592 57.345 -0.292 0.000 1.274 841 W CB -0.401 28.891 29.460 -0.281 0.000 1.148 841 W HN 0.206 nan 8.180 nan 0.000 0.498 842 K N 0.201 120.691 120.400 0.149 0.000 2.103 842 K HA -0.235 4.082 4.320 -0.004 0.000 0.207 842 K C 1.602 178.180 176.600 -0.037 0.000 1.048 842 K CA 2.213 58.546 56.287 0.075 0.000 0.930 842 K CB -0.332 32.205 32.500 0.062 0.000 0.716 842 K HN -0.064 nan 8.250 nan 0.000 0.444 843 D N 0.301 120.653 120.400 -0.080 0.000 2.120 843 D HA -0.004 4.634 4.640 -0.004 0.000 0.202 843 D C 0.119 176.344 176.300 -0.125 0.000 0.972 843 D CA 0.504 54.447 54.000 -0.094 0.000 0.837 843 D CB 0.027 40.769 40.800 -0.096 0.000 0.989 843 D HN 0.067 nan 8.370 nan 0.000 0.469 844 I N 2.308 122.765 120.570 -0.188 0.000 2.821 844 I HA -0.044 4.124 4.170 -0.004 0.000 0.294 844 I C -2.019 173.992 176.117 -0.176 0.000 1.210 844 I CA -0.952 60.229 61.300 -0.198 0.000 1.430 844 I CB 0.011 37.842 38.000 -0.281 0.000 1.356 844 I HN -0.058 nan 8.210 nan 0.000 0.563 845 P HA -0.102 nan 4.420 nan 0.000 0.263 845 P C 0.056 177.284 177.300 -0.119 0.000 1.162 845 P CA 0.454 63.496 63.100 -0.097 0.000 0.758 845 P CB 0.325 31.982 31.700 -0.073 0.000 0.773 846 N N 2.598 121.242 118.700 -0.093 0.000 2.457 846 N HA -0.118 4.620 4.740 -0.004 0.000 0.180 846 N C 1.192 176.656 175.510 -0.077 0.000 1.050 846 N CA 0.849 53.844 53.050 -0.091 0.000 0.906 846 N CB -0.292 38.166 38.487 -0.048 0.000 0.968 846 N HN 0.648 nan 8.380 nan 0.000 0.445 847 E N -0.128 120.033 120.200 -0.065 0.000 2.502 847 E HA 0.044 4.392 4.350 -0.004 0.000 0.194 847 E C 0.278 176.842 176.600 -0.060 0.000 1.062 847 E CA 0.331 56.699 56.400 -0.054 0.000 0.867 847 E CB -0.152 29.523 29.700 -0.041 0.000 0.888 847 E HN 0.058 nan 8.360 nan 0.000 0.510 848 N N 1.268 119.918 118.700 -0.082 0.000 2.314 848 N HA 0.040 4.777 4.740 -0.004 0.000 0.200 848 N C -0.788 174.651 175.510 -0.118 0.000 1.135 848 N CA 0.177 53.176 53.050 -0.086 0.000 0.835 848 N CB 0.473 38.902 38.487 -0.097 0.000 0.989 848 N HN 0.340 nan 8.380 nan 0.000 0.478 849 E N 0.645 120.770 120.200 -0.125 0.000 2.197 849 E HA 0.379 4.726 4.350 -0.004 0.000 0.281 849 E C -0.956 175.612 176.600 -0.053 0.000 0.995 849 E CA -0.397 55.931 56.400 -0.120 0.000 0.808 849 E CB 0.700 30.326 29.700 -0.123 0.000 1.093 849 E HN 0.063 nan 8.360 nan 0.000 0.394 850 L N 3.418 124.636 121.223 -0.009 0.000 2.370 850 L HA 0.400 4.738 4.340 -0.004 0.000 0.266 850 L C -0.586 176.226 176.870 -0.096 0.000 1.002 850 L CA -1.069 53.724 54.840 -0.077 0.000 0.818 850 L CB 2.042 44.076 42.059 -0.041 0.000 1.325 850 L HN 0.438 nan 8.230 nan 0.000 0.418 851 Q N 2.389 121.985 119.800 -0.341 0.000 2.316 851 Q HA 0.624 4.962 4.340 -0.004 0.000 0.264 851 Q C -1.365 174.264 176.000 -0.618 0.000 0.987 851 Q CA -0.284 55.359 55.803 -0.266 0.000 0.852 851 Q CB 2.654 31.296 28.738 -0.160 0.000 1.287 851 Q HN 0.337 nan 8.270 nan 0.000 0.448 852 F N 0.478 120.351 119.950 -0.128 0.000 2.599 852 F HA 0.320 4.845 4.527 -0.004 0.000 0.311 852 F C 0.150 175.862 175.800 -0.148 0.000 1.076 852 F CA -0.926 56.914 58.000 -0.265 0.000 0.937 852 F CB 1.928 40.689 39.000 -0.399 0.000 1.282 852 F HN 0.157 nan 8.300 nan 0.000 0.460 853 Q N 3.130 122.941 119.800 0.019 0.000 2.347 853 Q HA 0.410 4.748 4.340 -0.004 0.000 0.262 853 Q C -0.705 175.420 176.000 0.207 0.000 0.980 853 Q CA -0.520 55.332 55.803 0.081 0.000 0.867 853 Q CB 2.315 31.065 28.738 0.021 0.000 1.242 853 Q HN 0.430 nan 8.270 nan 0.000 0.453 854 I N 3.668 124.375 120.570 0.228 0.000 2.294 854 I HA 0.108 4.276 4.170 -0.004 0.000 0.295 854 I C 0.691 176.822 176.117 0.024 0.000 1.098 854 I CA -0.312 61.117 61.300 0.215 0.000 1.277 854 I CB -0.142 38.003 38.000 0.242 0.000 1.434 854 I HN 0.149 nan 8.210 nan 0.000 0.498 855 K N 4.810 125.230 120.400 0.033 0.000 2.180 855 K HA 0.063 4.381 4.320 -0.004 0.000 0.251 855 K C 0.736 177.252 176.600 -0.140 0.000 1.014 855 K CA -0.445 55.812 56.287 -0.052 0.000 0.913 855 K CB 0.474 32.975 32.500 0.003 0.000 1.008 855 K HN 0.319 nan 8.250 nan 0.000 0.490 856 E N -0.249 119.840 120.200 -0.184 0.000 2.068 856 E HA -0.251 4.096 4.350 -0.004 0.000 0.192 856 E C -0.304 176.111 176.600 -0.309 0.000 1.358 856 E CA 0.535 56.801 56.400 -0.224 0.000 0.696 856 E CB -1.230 28.444 29.700 -0.043 0.000 1.065 856 E HN 0.525 nan 8.360 nan 0.000 0.327 857 C N 0.228 119.220 119.300 -0.513 0.000 2.351 857 C HA 0.505 4.963 4.460 -0.004 0.000 0.326 857 C C 1.068 175.702 174.990 -0.593 0.000 1.272 857 C CA -0.528 58.245 59.018 -0.408 0.000 1.650 857 C CB 0.375 27.951 27.740 -0.272 0.000 2.257 857 C HN 0.488 nan 8.230 nan 0.000 0.505 858 H N 3.423 122.472 119.070 -0.036 0.000 2.923 858 H HA 0.363 4.916 4.556 -0.004 0.000 0.268 858 H C -0.086 175.305 175.328 0.105 0.000 1.148 858 H CA -0.224 55.837 56.048 0.020 0.000 1.146 858 H CB 0.173 29.935 29.762 -0.000 0.000 1.607 858 H HN 0.507 nan 8.280 nan 0.000 0.566 859 L N 1.980 123.342 121.223 0.230 0.000 2.371 859 L HA 0.175 4.513 4.340 -0.004 0.000 0.272 859 L C 0.476 177.452 176.870 0.177 0.000 1.124 859 L CA -0.921 54.027 54.840 0.179 0.000 0.816 859 L CB 0.559 42.702 42.059 0.140 0.000 1.129 859 L HN 0.339 nan 8.230 nan 0.000 0.448 860 N N 1.679 120.437 118.700 0.096 0.000 2.347 860 N HA 0.239 4.977 4.740 -0.004 0.000 0.253 860 N C 0.725 176.224 175.510 -0.019 0.000 1.274 860 N CA 0.010 53.087 53.050 0.044 0.000 0.941 860 N CB 0.575 39.083 38.487 0.034 0.000 1.200 860 N HN 0.632 nan 8.380 nan 0.000 0.514 861 A N 0.186 122.968 122.820 -0.063 0.000 1.892 861 A HA -0.254 4.064 4.320 -0.004 0.000 0.218 861 A C 1.446 178.996 177.584 -0.057 0.000 1.188 861 A CA 2.158 54.138 52.037 -0.096 0.000 0.631 861 A CB -1.261 17.678 19.000 -0.101 0.000 0.822 861 A HN 0.824 nan 8.150 nan 0.000 0.447 862 D N -0.617 119.763 120.400 -0.032 0.000 2.116 862 D HA -0.114 4.523 4.640 -0.004 0.000 0.193 862 D C 1.994 178.286 176.300 -0.013 0.000 0.998 862 D CA 2.002 55.991 54.000 -0.018 0.000 0.836 862 D CB -0.618 40.177 40.800 -0.007 0.000 0.951 862 D HN 0.463 nan 8.370 nan 0.000 0.449 863 T N -0.129 114.423 114.554 -0.004 0.000 2.812 863 T HA -0.068 4.279 4.350 -0.004 0.000 0.264 863 T C 2.207 176.906 174.700 -0.001 0.000 1.042 863 T CA 0.567 62.670 62.100 0.005 0.000 1.140 863 T CB -0.371 68.511 68.868 0.023 0.000 0.870 863 T HN -0.021 nan 8.240 nan 0.000 0.445 864 V N 1.892 121.801 119.914 -0.007 0.000 2.343 864 V HA -0.169 3.949 4.120 -0.004 0.000 0.247 864 V C 2.682 178.757 176.094 -0.032 0.000 1.051 864 V CA 1.906 64.198 62.300 -0.013 0.000 1.036 864 V CB -0.788 31.013 31.823 -0.037 0.000 0.654 864 V HN 0.454 nan 8.190 nan 0.000 0.451 865 S N -0.717 114.961 115.700 -0.037 0.000 2.423 865 S HA -0.167 4.300 4.470 -0.004 0.000 0.231 865 S C 2.146 176.723 174.600 -0.039 0.000 1.014 865 S CA 1.499 59.677 58.200 -0.037 0.000 0.965 865 S CB -0.221 62.962 63.200 -0.029 0.000 0.785 865 S HN 0.561 nan 8.310 nan 0.000 0.495 866 S N 1.379 117.062 115.700 -0.028 0.000 2.336 866 S HA -0.006 4.461 4.470 -0.004 0.000 0.216 866 S C 1.842 176.421 174.600 -0.035 0.000 1.032 866 S CA 0.928 59.114 58.200 -0.023 0.000 0.973 866 S CB -0.179 63.016 63.200 -0.009 0.000 0.888 866 S HN 0.405 nan 8.310 nan 0.000 0.455 867 K N 0.381 120.762 120.400 -0.032 0.000 2.113 867 K HA -0.096 4.221 4.320 -0.004 0.000 0.208 867 K C 1.904 178.462 176.600 -0.069 0.000 1.047 867 K CA 1.182 57.447 56.287 -0.036 0.000 0.928 867 K CB -0.255 32.227 32.500 -0.030 0.000 0.716 867 K HN 0.235 nan 8.250 nan 0.000 0.446 868 L N 1.210 122.372 121.223 -0.102 0.000 2.109 868 L HA -0.113 4.225 4.340 -0.004 0.000 0.207 868 L C 2.388 179.149 176.870 -0.182 0.000 1.086 868 L CA 1.610 56.348 54.840 -0.171 0.000 0.760 868 L CB -0.661 41.279 42.059 -0.198 0.000 0.910 868 L HN 0.188 nan 8.230 nan 0.000 0.437 869 Q N -0.830 118.866 119.800 -0.172 0.000 2.224 869 Q HA -0.178 4.159 4.340 -0.004 0.000 0.203 869 Q C 1.689 177.577 176.000 -0.187 0.000 0.970 869 Q CA 1.245 56.895 55.803 -0.254 0.000 0.865 869 Q CB 0.107 28.752 28.738 -0.155 0.000 0.922 869 Q HN 0.443 nan 8.270 nan 0.000 0.445 870 N N 0.628 119.273 118.700 -0.091 0.000 2.364 870 N HA -0.113 4.625 4.740 -0.004 0.000 0.183 870 N C 0.205 175.703 175.510 -0.021 0.000 1.022 870 N CA 1.158 54.187 53.050 -0.034 0.000 0.883 870 N CB -0.116 38.367 38.487 -0.006 0.000 0.965 870 N HN 0.347 nan 8.380 nan 0.000 0.438 871 N N 0.187 118.856 118.700 -0.052 0.000 2.251 871 N HA 0.159 4.897 4.740 -0.004 0.000 0.217 871 N C -0.781 174.739 175.510 0.016 0.000 1.124 871 N CA -0.141 52.899 53.050 -0.016 0.000 0.843 871 N CB 0.093 38.571 38.487 -0.015 0.000 1.024 871 N HN 0.154 nan 8.380 nan 0.000 0.501 872 N N -1.052 117.568 118.700 -0.134 0.000 2.776 872 N HA -0.142 4.596 4.740 -0.004 0.000 0.249 872 N C -1.426 173.903 175.510 -0.301 0.000 1.111 872 N CA 0.070 52.973 53.050 -0.245 0.000 0.711 872 N CB -0.972 37.563 38.487 0.079 0.000 1.065 872 N HN -0.060 nan 8.380 nan 0.000 0.556 873 V N 1.734 121.439 119.914 -0.347 0.000 2.328 873 V HA 0.339 4.456 4.120 -0.004 0.000 0.278 873 V C -0.093 175.852 176.094 -0.248 0.000 1.021 873 V CA -0.465 61.709 62.300 -0.210 0.000 0.838 873 V CB 0.187 31.887 31.823 -0.204 0.000 0.999 873 V HN 0.095 nan 8.190 nan 0.000 0.447 874 Y N 1.890 122.236 120.300 0.075 0.000 2.320 874 Y HA 0.443 4.990 4.550 -0.004 0.000 0.324 874 Y C 1.082 177.026 175.900 0.072 0.000 1.190 874 Y CA -0.381 57.768 58.100 0.081 0.000 1.215 874 Y CB 1.561 40.089 38.460 0.114 0.000 1.221 874 Y HN 0.456 nan 8.280 nan 0.000 0.486 875 T N 4.927 119.590 114.554 0.181 0.000 2.781 875 T HA 0.238 4.586 4.350 -0.004 0.000 0.305 875 T C 1.048 175.794 174.700 0.077 0.000 1.001 875 T CA -0.387 61.765 62.100 0.087 0.000 0.950 875 T CB 0.196 69.082 68.868 0.030 0.000 0.955 875 T HN 0.432 nan 8.240 nan 0.000 0.471 876 I N 1.579 122.160 120.570 0.019 0.000 2.584 876 I HA 0.298 4.466 4.170 -0.004 0.000 0.255 876 I C 1.269 177.362 176.117 -0.040 0.000 1.145 876 I CA 0.411 61.693 61.300 -0.030 0.000 1.462 876 I CB -1.077 36.816 38.000 -0.177 0.000 1.102 876 I HN 0.598 nan 8.210 nan 0.000 0.433 877 A N 0.490 123.301 122.820 -0.016 0.000 2.594 877 A HA 0.568 4.885 4.320 -0.004 0.000 0.296 877 A C -0.669 176.973 177.584 0.096 0.000 1.056 877 A CA -0.708 51.350 52.037 0.036 0.000 0.693 877 A CB 1.506 20.505 19.000 -0.002 0.000 1.278 877 A HN 0.050 nan 8.150 nan 0.000 0.408 878 K N 1.135 121.566 120.400 0.052 0.000 2.463 878 K HA 0.594 4.912 4.320 -0.004 0.000 0.255 878 K C -0.850 175.763 176.600 0.022 0.000 0.942 878 K CA -0.474 55.806 56.287 -0.012 0.000 0.814 878 K CB 1.432 33.912 32.500 -0.034 0.000 1.122 878 K HN 0.722 nan 8.250 nan 0.000 0.425 879 R N 3.220 123.725 120.500 0.008 0.000 2.439 879 R HA 0.200 4.538 4.340 -0.004 0.000 0.310 879 R C -1.219 175.067 176.300 -0.024 0.000 0.955 879 R CA -0.556 55.563 56.100 0.032 0.000 0.853 879 R CB 1.129 31.510 30.300 0.136 0.000 1.171 879 R HN 0.670 nan 8.270 nan 0.000 0.449 880 N N 3.147 121.837 118.700 -0.016 0.000 2.500 880 N HA 0.212 4.949 4.740 -0.004 0.000 0.236 880 N C -1.487 174.017 175.510 -0.010 0.000 1.022 880 N CA -0.358 52.678 53.050 -0.022 0.000 0.935 880 N CB 1.015 39.491 38.487 -0.019 0.000 1.147 880 N HN 0.149 nan 8.380 nan 0.000 0.512 881 V N 3.800 123.707 119.914 -0.011 0.000 2.349 881 V HA 0.306 4.423 4.120 -0.004 0.000 0.284 881 V C -0.245 175.847 176.094 -0.003 0.000 1.014 881 V CA -0.520 61.779 62.300 -0.002 0.000 0.826 881 V CB 1.167 32.994 31.823 0.006 0.000 1.009 881 V HN 0.759 nan 8.190 nan 0.000 0.431 882 E N 3.660 123.860 120.200 -0.000 0.000 2.497 882 E HA -0.192 4.156 4.350 -0.004 0.000 0.273 882 E C 1.250 177.851 176.600 0.002 0.000 1.045 882 E CA 0.857 57.258 56.400 0.002 0.000 0.797 882 E CB -1.297 28.405 29.700 0.004 0.000 1.352 882 E HN 1.534 nan 8.360 nan 0.000 0.399 883 G N 0.304 109.104 108.800 -0.001 0.000 2.216 883 G HA2 -0.381 3.576 3.960 -0.004 0.000 0.269 883 G HA3 -0.381 3.576 3.960 -0.004 0.000 0.269 883 G C 0.272 175.170 174.900 -0.003 0.000 0.981 883 G CA 1.218 46.318 45.100 0.000 0.000 0.658 883 G HN 0.364 nan 8.290 nan 0.000 0.539 884 Q N 0.928 120.723 119.800 -0.009 0.000 2.303 884 Q HA 0.292 4.629 4.340 -0.004 0.000 0.257 884 Q C -0.721 175.251 176.000 -0.046 0.000 0.941 884 Q CA -0.599 55.194 55.803 -0.018 0.000 0.931 884 Q CB 1.079 29.810 28.738 -0.012 0.000 1.215 884 Q HN 0.325 nan 8.270 nan 0.000 0.437 885 D N 2.565 122.924 120.400 -0.070 0.000 2.350 885 D HA 0.214 4.852 4.640 -0.004 0.000 0.249 885 D C -0.545 175.657 176.300 -0.164 0.000 1.119 885 D CA 0.146 54.080 54.000 -0.109 0.000 0.886 885 D CB 0.955 41.683 40.800 -0.121 0.000 1.195 885 D HN 0.279 nan 8.370 nan 0.000 0.437 886 M N 2.759 122.234 119.600 -0.208 0.000 2.197 886 M HA 0.340 4.818 4.480 -0.004 0.000 0.301 886 M C -1.621 174.359 176.300 -0.535 0.000 0.987 886 M CA -0.374 54.704 55.300 -0.370 0.000 0.921 886 M CB 1.361 33.745 32.600 -0.361 0.000 1.569 886 M HN 0.158 nan 8.290 nan 0.000 0.431 887 L N 5.303 126.186 121.223 -0.567 0.000 2.313 887 L HA 0.530 4.868 4.340 -0.004 0.000 0.283 887 L C -1.414 175.067 176.870 -0.649 0.000 1.013 887 L CA -0.837 53.718 54.840 -0.475 0.000 0.816 887 L CB 1.202 43.128 42.059 -0.223 0.000 1.236 887 L HN 0.578 nan 8.230 nan 0.000 0.419 888 Y N 1.885 122.061 120.300 -0.206 0.000 2.331 888 Y HA 0.513 5.061 4.550 -0.004 0.000 0.338 888 Y C -0.122 175.607 175.900 -0.285 0.000 0.976 888 Y CA -0.656 57.217 58.100 -0.379 0.000 1.137 888 Y CB 1.449 39.465 38.460 -0.740 0.000 1.172 888 Y HN 0.473 nan 8.280 nan 0.000 0.478 889 Q N 2.006 121.862 119.800 0.093 0.000 2.263 889 Q HA 0.504 4.841 4.340 -0.004 0.000 0.266 889 Q C -1.132 175.170 176.000 0.504 0.000 1.002 889 Q CA -0.888 55.073 55.803 0.262 0.000 0.790 889 Q CB 2.420 31.318 28.738 0.266 0.000 1.272 889 Q HN 0.740 nan 8.270 nan 0.000 0.435 890 S N 2.224 118.231 115.700 0.512 0.000 2.549 890 S HA 0.882 5.349 4.470 -0.004 0.000 0.297 890 S C -0.508 174.358 174.600 0.444 0.000 1.115 890 S CA -0.778 57.773 58.200 0.585 0.000 1.059 890 S CB 0.939 64.551 63.200 0.686 0.000 1.046 890 S HN 0.545 nan 8.310 nan 0.000 0.506 891 L N -0.796 120.610 121.223 0.305 0.000 2.409 891 L HA 0.768 5.105 4.340 -0.004 0.000 0.262 891 L C -0.878 175.901 176.870 -0.151 0.000 0.992 891 L CA -1.024 53.824 54.840 0.013 0.000 0.817 891 L CB 1.909 43.730 42.059 -0.396 0.000 1.350 891 L HN 0.738 nan 8.230 nan 0.000 0.411 892 K N 2.511 122.674 120.400 -0.394 0.000 2.323 892 K HA 0.652 4.969 4.320 -0.004 0.000 0.259 892 K C -0.873 175.526 176.600 -0.336 0.000 0.947 892 K CA -0.658 55.228 56.287 -0.667 0.000 0.819 892 K CB 1.426 33.252 32.500 -1.122 0.000 1.109 892 K HN 0.746 nan 8.250 nan 0.000 0.429 893 L N 1.846 122.939 121.223 -0.216 0.000 2.482 893 L HA 0.150 4.488 4.340 -0.004 0.000 0.242 893 L C 2.015 178.866 176.870 -0.031 0.000 1.210 893 L CA -0.211 54.615 54.840 -0.024 0.000 0.819 893 L CB 0.504 42.639 42.059 0.127 0.000 1.203 893 L HN 0.848 nan 8.230 nan 0.000 0.495 894 T N -2.660 111.920 114.554 0.043 0.000 2.857 894 T HA -0.110 4.238 4.350 -0.004 0.000 0.266 894 T C 1.156 175.894 174.700 0.063 0.000 1.048 894 T CA 0.931 63.056 62.100 0.042 0.000 1.139 894 T CB -0.521 68.377 68.868 0.050 0.000 0.874 894 T HN 0.688 nan 8.240 nan 0.000 0.455 895 N N 1.933 120.715 118.700 0.135 0.000 2.471 895 N HA 0.239 4.977 4.740 -0.004 0.000 0.205 895 N C 1.453 176.968 175.510 0.009 0.000 1.251 895 N CA 0.510 53.597 53.050 0.062 0.000 0.843 895 N CB -0.684 37.820 38.487 0.028 0.000 1.044 895 N HN 0.663 nan 8.380 nan 0.000 0.461 896 G N 0.084 108.863 108.800 -0.036 0.000 2.304 896 G HA2 -0.326 3.632 3.960 -0.004 0.000 0.252 896 G HA3 -0.326 3.632 3.960 -0.004 0.000 0.252 896 G C 0.144 174.953 174.900 -0.152 0.000 1.014 896 G CA 0.209 45.251 45.100 -0.096 0.000 0.619 896 G HN 0.465 nan 8.290 nan 0.000 0.525 897 I N 0.835 121.372 120.570 -0.056 0.000 2.821 897 I HA 0.046 4.214 4.170 -0.004 0.000 0.294 897 I C 0.752 176.823 176.117 -0.076 0.000 1.210 897 I CA 0.237 61.539 61.300 0.003 0.000 1.430 897 I CB 0.149 38.182 38.000 0.056 0.000 1.356 897 I HN 0.229 nan 8.210 nan 0.000 0.563 898 W N 7.290 128.600 121.300 0.017 0.000 2.376 898 W HA 0.504 5.162 4.660 -0.003 0.000 0.322 898 W C -0.389 176.133 176.519 0.005 0.000 1.160 898 W CA -0.330 57.020 57.345 0.009 0.000 1.218 898 W CB 0.742 30.200 29.460 -0.003 0.000 1.205 898 W HN 0.188 nan 8.180 nan 0.000 0.559 899 I N 3.920 124.658 120.570 0.281 0.000 2.447 899 I HA 0.257 4.425 4.170 -0.004 0.000 0.287 899 I C -0.907 175.394 176.117 0.307 0.000 1.023 899 I CA -0.551 60.874 61.300 0.210 0.000 1.083 899 I CB 0.900 38.968 38.000 0.113 0.000 1.245 899 I HN 0.006 nan 8.210 nan 0.000 0.434 900 L N 6.045 127.436 121.223 0.281 0.000 2.325 900 L HA 0.929 5.266 4.340 -0.004 0.000 0.278 900 L C 0.066 177.314 176.870 0.631 0.000 1.023 900 L CA -0.341 54.773 54.840 0.455 0.000 0.811 900 L CB 1.642 43.782 42.059 0.135 0.000 1.249 900 L HN 0.686 nan 8.230 nan 0.000 0.431 901 A N 1.884 125.164 122.820 0.767 0.000 2.435 901 A HA 0.750 5.068 4.320 -0.004 0.000 0.304 901 A C -1.076 176.788 177.584 0.465 0.000 1.064 901 A CA -0.530 51.861 52.037 0.591 0.000 0.727 901 A CB 1.626 20.838 19.000 0.353 0.000 1.284 901 A HN 0.660 nan 8.150 nan 0.000 0.415 902 E N 1.842 122.202 120.200 0.268 0.000 2.185 902 E HA 0.511 4.859 4.350 -0.004 0.000 0.261 902 E C -2.036 174.532 176.600 -0.053 0.000 0.879 902 E CA -0.543 55.833 56.400 -0.039 0.000 0.756 902 E CB 1.297 30.928 29.700 -0.115 0.000 1.152 902 E HN 0.563 nan 8.360 nan 0.000 0.416 903 L N 4.502 125.636 121.223 -0.148 0.000 2.329 903 L HA 0.511 4.849 4.340 -0.004 0.000 0.279 903 L C -0.899 175.859 176.870 -0.187 0.000 1.014 903 L CA -0.408 54.364 54.840 -0.114 0.000 0.814 903 L CB 1.448 43.481 42.059 -0.043 0.000 1.257 903 L HN 0.548 nan 8.230 nan 0.000 0.424 904 R N 5.039 125.464 120.500 -0.124 0.000 2.388 904 R HA 0.633 4.971 4.340 -0.004 0.000 0.314 904 R C -1.411 174.829 176.300 -0.100 0.000 0.959 904 R CA -0.362 55.671 56.100 -0.112 0.000 0.851 904 R CB 0.800 31.076 30.300 -0.040 0.000 1.168 904 R HN 0.685 nan 8.270 nan 0.000 0.472 905 I N 4.603 125.061 120.570 -0.186 0.000 2.404 905 I HA 0.271 4.439 4.170 -0.004 0.000 0.293 905 I C -0.517 175.595 176.117 -0.008 0.000 0.992 905 I CA -0.674 60.503 61.300 -0.205 0.000 1.149 905 I CB 1.750 39.451 38.000 -0.499 0.000 1.315 905 I HN 0.458 nan 8.210 nan 0.000 0.446 906 Q N 6.740 126.616 119.800 0.126 0.000 2.274 906 Q HA 0.563 4.901 4.340 -0.004 0.000 0.268 906 Q C -2.984 173.084 176.000 0.113 0.000 1.015 906 Q CA -2.456 53.400 55.803 0.088 0.000 0.775 906 Q CB 1.468 30.246 28.738 0.065 0.000 1.256 906 Q HN 0.201 nan 8.270 nan 0.000 0.442 907 P HA 0.184 nan 4.420 nan 0.000 0.266 907 P C 0.819 178.156 177.300 0.061 0.000 1.193 907 P CA 1.994 65.139 63.100 0.075 0.000 0.770 907 P CB 0.446 32.176 31.700 0.051 0.000 0.836 908 G N 1.818 110.653 108.800 0.059 0.000 3.922 908 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.208 908 G HA3 -0.234 3.723 3.960 -0.004 0.000 0.208 908 G C 0.281 175.205 174.900 0.040 0.000 1.491 908 G CA 0.123 45.250 45.100 0.045 0.000 1.017 908 G HN 0.743 nan 8.290 nan 0.000 0.603 909 N N 3.286 122.007 118.700 0.034 0.000 2.434 909 N HA 0.580 5.318 4.740 -0.004 0.000 0.272 909 N C -2.021 173.459 175.510 -0.050 0.000 1.040 909 N CA -1.751 51.301 53.050 0.003 0.000 0.956 909 N CB 1.905 40.396 38.487 0.007 0.000 1.108 909 N HN 0.223 nan 8.380 nan 0.000 0.481 910 P HA 0.263 nan 4.420 nan 0.000 0.227 910 P C -1.240 175.766 177.300 -0.490 0.000 1.801 910 P CA -0.185 62.684 63.100 -0.385 0.000 0.971 910 P CB -0.276 31.174 31.700 -0.418 0.000 1.653 911 N N 0.259 118.741 118.700 -0.364 0.000 2.410 911 N HA 0.289 5.027 4.740 -0.004 0.000 0.287 911 N C -1.214 174.216 175.510 -0.133 0.000 1.044 911 N CA -0.456 52.425 53.050 -0.281 0.000 0.881 911 N CB 0.893 39.314 38.487 -0.110 0.000 1.405 911 N HN -0.111 nan 8.380 nan 0.000 0.490 912 Y N 0.256 120.554 120.300 -0.004 0.000 2.334 912 Y HA 0.417 4.964 4.550 -0.004 0.000 0.328 912 Y C 0.847 176.762 175.900 0.024 0.000 1.130 912 Y CA -0.737 57.368 58.100 0.009 0.000 1.163 912 Y CB 1.050 39.522 38.460 0.020 0.000 1.207 912 Y HN 0.266 nan 8.280 nan 0.000 0.471 913 T N 4.806 119.473 114.554 0.190 0.000 2.767 913 T HA 0.425 4.773 4.350 -0.004 0.000 0.288 913 T C -0.939 173.814 174.700 0.088 0.000 0.963 913 T CA -0.446 61.718 62.100 0.107 0.000 1.019 913 T CB 0.475 69.381 68.868 0.064 0.000 0.923 913 T HN 0.351 nan 8.240 nan 0.000 0.468 914 L N 3.736 125.019 121.223 0.101 0.000 2.316 914 L HA 0.527 4.865 4.340 -0.004 0.000 0.280 914 L C -0.392 176.568 176.870 0.151 0.000 1.006 914 L CA -0.113 54.768 54.840 0.068 0.000 0.836 914 L CB 1.409 43.471 42.059 0.006 0.000 1.221 914 L HN 0.507 nan 8.230 nan 0.000 0.418 915 S N 6.474 122.276 115.700 0.171 0.000 2.420 915 S HA 0.597 5.065 4.470 -0.004 0.000 0.313 915 S C -0.395 174.449 174.600 0.408 0.000 1.079 915 S CA -0.431 57.943 58.200 0.290 0.000 1.104 915 S CB 0.328 63.740 63.200 0.355 0.000 0.969 915 S HN 0.487 nan 8.310 nan 0.000 0.471 916 L N 3.881 125.294 121.223 0.315 0.000 2.287 916 L HA 0.488 4.825 4.340 -0.004 0.000 0.287 916 L C 0.122 177.029 176.870 0.062 0.000 1.022 916 L CA -0.483 54.510 54.840 0.255 0.000 0.814 916 L CB 1.136 43.341 42.059 0.244 0.000 1.217 916 L HN 0.365 nan 8.230 nan 0.000 0.420 917 K N 3.003 123.323 120.400 -0.134 0.000 2.316 917 K HA 0.467 4.784 4.320 -0.004 0.000 0.267 917 K C -1.177 175.331 176.600 -0.153 0.000 1.025 917 K CA -0.347 55.712 56.287 -0.379 0.000 0.896 917 K CB 1.726 33.598 32.500 -1.047 0.000 1.124 917 K HN 0.562 nan 8.250 nan 0.000 0.451 918 C N 2.783 122.040 119.300 -0.071 0.000 2.634 918 C HA 0.384 4.841 4.460 -0.004 0.000 0.313 918 C C 1.744 176.724 174.990 -0.018 0.000 1.198 918 C CA -0.749 58.271 59.018 0.003 0.000 1.605 918 C CB 1.417 29.201 27.740 0.072 0.000 2.196 918 C HN 1.074 nan 8.230 nan 0.000 0.486 919 R N 2.710 123.214 120.500 0.007 0.000 2.115 919 R HA 0.116 4.454 4.340 -0.004 0.000 0.230 919 R C 0.652 176.957 176.300 0.008 0.000 1.111 919 R CA 1.641 57.739 56.100 -0.003 0.000 0.976 919 R CB -0.029 30.280 30.300 0.015 0.000 0.870 919 R HN 0.814 nan 8.270 nan 0.000 0.445 920 A N 0.922 123.760 122.820 0.030 0.000 2.394 920 A HA 0.408 4.726 4.320 -0.004 0.000 0.333 920 A C -2.262 175.359 177.584 0.061 0.000 1.397 920 A CA -1.590 50.466 52.037 0.032 0.000 0.884 920 A CB 1.165 20.177 19.000 0.021 0.000 1.147 920 A HN 0.151 nan 8.150 nan 0.000 0.505 921 P HA 0.009 nan 4.420 nan 0.000 0.249 921 P C 0.722 178.102 177.300 0.133 0.000 1.229 921 P CA 0.497 63.649 63.100 0.086 0.000 0.788 921 P CB 0.194 31.921 31.700 0.045 0.000 1.072 922 E N -0.885 119.393 120.200 0.131 0.000 2.358 922 E HA -0.038 4.309 4.350 -0.004 0.000 0.195 922 E C 1.450 178.233 176.600 0.305 0.000 1.010 922 E CA 0.429 56.940 56.400 0.185 0.000 0.856 922 E CB -0.821 28.961 29.700 0.137 0.000 0.795 922 E HN 0.012 nan 8.360 nan 0.000 0.504 923 V N 1.331 121.398 119.914 0.254 0.000 2.358 923 V HA -0.245 3.873 4.120 -0.004 0.000 0.246 923 V C 2.290 178.609 176.094 0.375 0.000 1.047 923 V CA 1.890 64.378 62.300 0.314 0.000 1.035 923 V CB -0.498 31.455 31.823 0.217 0.000 0.658 923 V HN 0.279 nan 8.190 nan 0.000 0.452 924 S N -0.236 115.624 115.700 0.266 0.000 2.407 924 S HA -0.368 4.100 4.470 -0.004 0.000 0.235 924 S C 1.996 176.640 174.600 0.074 0.000 1.036 924 S CA 2.135 60.462 58.200 0.211 0.000 1.013 924 S CB -0.442 62.928 63.200 0.282 0.000 0.820 924 S HN 0.770 nan 8.310 nan 0.000 0.476 925 Q N -0.133 119.763 119.800 0.159 0.000 2.124 925 Q HA -0.193 4.145 4.340 -0.004 0.000 0.202 925 Q C 1.510 177.453 176.000 -0.095 0.000 0.977 925 Q CA 1.601 57.390 55.803 -0.023 0.000 0.850 925 Q CB -0.267 28.459 28.738 -0.020 0.000 0.901 925 Q HN 0.693 nan 8.270 nan 0.000 0.429 926 Y N 0.034 120.376 120.300 0.070 0.000 2.395 926 Y HA -0.086 4.462 4.550 -0.003 0.000 0.293 926 Y C 2.214 178.154 175.900 0.067 0.000 1.123 926 Y CA 0.280 58.420 58.100 0.066 0.000 1.227 926 Y CB 0.148 38.662 38.460 0.091 0.000 1.012 926 Y HN 0.155 nan 8.280 nan 0.000 0.552 927 I N -0.574 120.142 120.570 0.244 0.000 2.202 927 I HA -0.318 3.850 4.170 -0.004 0.000 0.242 927 I C 2.349 178.581 176.117 0.192 0.000 1.091 927 I CA 1.579 63.033 61.300 0.257 0.000 1.368 927 I CB -1.453 36.681 38.000 0.224 0.000 1.058 927 I HN 0.301 nan 8.210 nan 0.000 0.410 928 Y N 2.172 122.344 120.300 -0.214 0.000 2.128 928 Y HA -0.312 4.235 4.550 -0.005 0.000 0.284 928 Y C 2.763 178.609 175.900 -0.089 0.000 1.154 928 Y CA 2.136 60.029 58.100 -0.346 0.000 1.149 928 Y CB -0.827 36.978 38.460 -1.090 0.000 0.976 928 Y HN 0.171 nan 8.280 nan 0.000 0.505 929 Q N -0.341 119.117 119.800 -0.571 0.000 2.173 929 Q HA -0.201 4.137 4.340 -0.004 0.000 0.208 929 Q C 2.184 178.014 176.000 -0.283 0.000 0.989 929 Q CA 2.318 57.813 55.803 -0.515 0.000 0.872 929 Q CB -0.221 28.417 28.738 -0.167 0.000 0.909 929 Q HN 0.517 nan 8.270 nan 0.000 0.420 930 V N -0.898 118.957 119.914 -0.098 0.000 2.599 930 V HA -0.167 3.951 4.120 -0.004 0.000 0.245 930 V C 1.376 177.461 176.094 -0.015 0.000 1.046 930 V CA 1.142 63.430 62.300 -0.020 0.000 1.065 930 V CB -0.368 31.498 31.823 0.072 0.000 0.703 930 V HN 0.418 nan 8.190 nan 0.000 0.464 931 Y N 0.758 121.000 120.300 -0.096 0.000 2.165 931 Y HA -0.307 4.240 4.550 -0.004 0.000 0.286 931 Y C 2.429 178.241 175.900 -0.146 0.000 1.155 931 Y CA 2.352 60.411 58.100 -0.068 0.000 1.164 931 Y CB -0.157 38.293 38.460 -0.017 0.000 0.978 931 Y HN 0.358 nan 8.280 nan 0.000 0.513 932 D N -0.900 119.418 120.400 -0.136 0.000 2.097 932 D HA -0.187 4.451 4.640 -0.004 0.000 0.195 932 D C 2.274 178.463 176.300 -0.184 0.000 0.989 932 D CA 1.770 55.648 54.000 -0.203 0.000 0.827 932 D CB -0.222 40.318 40.800 -0.433 0.000 0.966 932 D HN 0.312 nan 8.370 nan 0.000 0.456 933 S N -0.505 115.059 115.700 -0.226 0.000 2.383 933 S HA -0.113 4.355 4.470 -0.004 0.000 0.227 933 S C 2.243 176.541 174.600 -0.504 0.000 1.026 933 S CA 0.616 58.617 58.200 -0.331 0.000 0.981 933 S CB -0.649 62.388 63.200 -0.273 0.000 0.818 933 S HN 0.350 nan 8.310 nan 0.000 0.472 934 I N 1.416 121.785 120.570 -0.335 0.000 2.142 934 I HA -0.106 4.062 4.170 -0.004 0.000 0.240 934 I C 2.081 178.078 176.117 -0.199 0.000 1.078 934 I CA 1.322 62.456 61.300 -0.278 0.000 1.343 934 I CB -0.327 37.578 38.000 -0.158 0.000 1.046 934 I HN 0.275 nan 8.210 nan 0.000 0.405 935 L N 0.090 121.242 121.223 -0.117 0.000 2.610 935 L HA -0.079 4.259 4.340 -0.004 0.000 0.232 935 L C 1.895 178.736 176.870 -0.049 0.000 1.149 935 L CA 0.748 55.565 54.840 -0.038 0.000 0.872 935 L CB -0.305 41.788 42.059 0.056 0.000 0.992 935 L HN 0.160 nan 8.230 nan 0.000 0.447 936 K N -0.960 119.368 120.400 -0.121 0.000 2.391 936 K HA 0.147 4.465 4.320 -0.004 0.000 0.197 936 K C 0.121 176.648 176.600 -0.122 0.000 1.087 936 K CA -0.028 56.198 56.287 -0.103 0.000 1.012 936 K CB 0.579 33.014 32.500 -0.109 0.000 0.925 936 K HN 0.225 nan 8.250 nan 0.000 0.547 937 N N 0.000 118.574 118.700 -0.211 0.000 1.763 937 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 937 N CA 0.000 52.957 53.050 -0.155 0.000 0.885 937 N CB 0.000 38.295 38.487 -0.320 0.000 1.341 937 N HN 0.000 nan 8.380 nan 0.000 0.667