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 1e42_1_B 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 3.959 3.960 -0.001 0.000 0.244 705 G C 0.000 174.920 174.900 0.033 0.000 0.946 705 G CA 0.000 45.127 45.100 0.044 0.000 0.502 706 G N -1.495 107.324 108.800 0.031 0.000 2.553 706 G HA2 0.465 4.424 3.960 -0.001 0.000 0.278 706 G HA3 0.465 4.424 3.960 -0.001 0.000 0.278 706 G C -0.420 174.520 174.900 0.066 0.000 1.349 706 G CA -0.302 44.816 45.100 0.030 0.000 1.037 706 G HN 1.068 nan 8.290 nan 0.000 0.508 707 Y N -0.206 120.065 120.300 -0.049 0.000 2.442 707 Y HA 0.416 4.965 4.550 -0.001 0.000 0.330 707 Y C -0.312 175.577 175.900 -0.017 0.000 1.129 707 Y CA -0.548 57.529 58.100 -0.039 0.000 1.365 707 Y CB 0.708 39.132 38.460 -0.059 0.000 1.233 707 Y HN 0.149 nan 8.280 nan 0.000 0.529 708 V N 7.078 126.616 119.914 -0.627 0.000 2.443 708 V HA 0.602 4.721 4.120 -0.001 0.000 0.293 708 V C -0.012 175.622 176.094 -0.768 0.000 1.021 708 V CA -0.921 61.016 62.300 -0.606 0.000 0.848 708 V CB 0.898 32.582 31.823 -0.232 0.000 0.998 708 V HN 1.060 nan 8.190 nan 0.000 0.424 709 A N 7.575 129.936 122.820 -0.765 0.000 2.462 709 A HA 0.639 4.958 4.320 -0.001 0.000 0.243 709 A C -2.250 175.247 177.584 -0.144 0.000 1.076 709 A CA -0.935 50.900 52.037 -0.336 0.000 0.773 709 A CB -0.201 18.747 19.000 -0.086 0.000 1.010 709 A HN 0.641 nan 8.150 nan 0.000 0.493 710 P HA 0.056 nan 4.420 nan 0.000 0.268 710 P C -0.332 176.911 177.300 -0.095 0.000 1.208 710 P CA 0.028 63.088 63.100 -0.066 0.000 0.777 710 P CB 0.352 32.036 31.700 -0.027 0.000 0.875 711 K N 0.965 121.275 120.400 -0.151 0.000 2.469 711 K HA 0.364 4.683 4.320 -0.001 0.000 0.274 711 K C 0.137 176.606 176.600 -0.218 0.000 0.983 711 K CA 0.209 56.344 56.287 -0.252 0.000 0.974 711 K CB 0.200 32.521 32.500 -0.297 0.000 0.913 711 K HN 0.501 nan 8.250 nan 0.000 0.493 712 A N 2.086 124.721 122.820 -0.308 0.000 2.380 712 A HA 0.401 4.720 4.320 -0.001 0.000 0.315 712 A C -0.656 176.747 177.584 -0.303 0.000 1.101 712 A CA -0.829 51.106 52.037 -0.171 0.000 0.771 712 A CB 1.263 20.295 19.000 0.053 0.000 1.287 712 A HN 0.420 nan 8.150 nan 0.000 0.436 713 V N 2.221 122.048 119.914 -0.146 0.000 2.450 713 V HA -0.029 4.091 4.120 -0.001 0.000 0.281 713 V C 0.379 176.473 176.094 -0.000 0.000 1.019 713 V CA 0.478 62.686 62.300 -0.153 0.000 1.062 713 V CB -0.092 31.673 31.823 -0.097 0.000 0.979 713 V HN 0.997 nan 8.190 nan 0.000 0.477 714 W N 4.226 125.345 121.300 -0.302 0.000 2.683 714 W HA 0.347 5.005 4.660 -0.003 0.000 0.267 714 W C 0.188 176.363 176.519 -0.574 0.000 1.243 714 W CA -0.245 56.838 57.345 -0.437 0.000 1.380 714 W CB 0.157 29.190 29.460 -0.711 0.000 1.063 714 W HN 0.397 nan 8.180 nan 0.000 0.599 715 L N 1.953 122.974 121.223 -0.337 0.000 2.457 715 L HA 0.486 4.825 4.340 -0.001 0.000 0.266 715 L C -2.810 173.936 176.870 -0.207 0.000 0.979 715 L CA -2.009 52.659 54.840 -0.287 0.000 0.857 715 L CB 1.537 43.357 42.059 -0.399 0.000 1.213 715 L HN -0.361 nan 8.230 nan 0.000 0.418 716 P HA 0.286 nan 4.420 nan 0.000 0.280 716 P C 0.287 177.508 177.300 -0.132 0.000 1.244 716 P CA -0.303 62.731 63.100 -0.110 0.000 0.784 716 P CB 1.384 33.049 31.700 -0.058 0.000 0.913 717 A N 3.745 126.486 122.820 -0.131 0.000 1.927 717 A HA -0.223 4.096 4.320 -0.001 0.000 0.220 717 A C 1.907 179.421 177.584 -0.118 0.000 1.185 717 A CA 2.779 54.733 52.037 -0.137 0.000 0.639 717 A CB -1.954 16.988 19.000 -0.097 0.000 0.820 717 A HN 0.519 nan 8.150 nan 0.000 0.451 718 V N -2.779 117.091 119.914 -0.074 0.000 2.759 718 V HA -0.105 4.014 4.120 -0.001 0.000 0.256 718 V C 1.719 177.793 176.094 -0.035 0.000 1.080 718 V CA 2.252 64.526 62.300 -0.044 0.000 1.101 718 V CB -0.693 31.116 31.823 -0.023 0.000 0.698 718 V HN 0.521 nan 8.190 nan 0.000 0.477 719 K N 1.070 121.441 120.400 -0.049 0.000 2.400 719 K HA 0.423 4.742 4.320 -0.001 0.000 0.194 719 K C 1.286 177.866 176.600 -0.034 0.000 1.033 719 K CA 0.816 57.099 56.287 -0.007 0.000 1.021 719 K CB 0.257 32.767 32.500 0.016 0.000 0.808 719 K HN 0.581 nan 8.250 nan 0.000 0.505 720 A N 1.298 123.983 122.820 -0.225 0.000 2.674 720 A HA 0.189 4.508 4.320 -0.001 0.000 0.286 720 A C -0.586 176.633 177.584 -0.608 0.000 0.980 720 A CA -0.458 51.150 52.037 -0.714 0.000 1.028 720 A CB -0.119 18.195 19.000 -1.144 0.000 1.199 720 A HN 0.205 nan 8.150 nan 0.000 0.499 721 K N -0.644 119.668 120.400 -0.146 0.000 3.071 721 K HA -0.255 4.064 4.320 -0.001 0.000 0.262 721 K C 1.015 177.570 176.600 -0.076 0.000 0.977 721 K CA 0.812 57.081 56.287 -0.030 0.000 0.721 721 K CB -1.989 30.593 32.500 0.137 0.000 1.293 721 K HN 1.809 nan 8.250 nan 0.000 0.475 722 G N -0.688 108.041 108.800 -0.119 0.000 2.213 722 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.236 722 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.236 722 G C -0.114 174.715 174.900 -0.118 0.000 0.991 722 G CA -0.046 45.002 45.100 -0.085 0.000 0.629 722 G HN 0.265 nan 8.290 nan 0.000 0.517 723 L N 1.989 123.075 121.223 -0.228 0.000 2.315 723 L HA 0.718 5.057 4.340 -0.001 0.000 0.283 723 L C 0.231 176.943 176.870 -0.263 0.000 1.089 723 L CA -0.508 54.195 54.840 -0.228 0.000 0.833 723 L CB 0.896 42.766 42.059 -0.314 0.000 1.170 723 L HN 0.318 nan 8.230 nan 0.000 0.442 724 E N 5.383 125.462 120.200 -0.202 0.000 2.129 724 E HA 0.495 4.845 4.350 -0.001 0.000 0.268 724 E C -1.293 175.130 176.600 -0.295 0.000 0.900 724 E CA -0.426 55.843 56.400 -0.219 0.000 0.755 724 E CB 0.842 30.452 29.700 -0.149 0.000 1.117 724 E HN 0.673 nan 8.360 nan 0.000 0.410 725 I N 3.397 123.742 120.570 -0.374 0.000 2.406 725 I HA 0.304 4.473 4.170 -0.001 0.000 0.290 725 I C -0.457 175.414 176.117 -0.411 0.000 0.999 725 I CA -0.545 60.483 61.300 -0.454 0.000 1.124 725 I CB 2.035 39.677 38.000 -0.597 0.000 1.289 725 I HN 0.408 nan 8.210 nan 0.000 0.441 726 S N 3.249 118.694 115.700 -0.425 0.000 2.532 726 S HA 0.924 5.393 4.470 -0.001 0.000 0.301 726 S C -0.074 174.014 174.600 -0.853 0.000 1.083 726 S CA -0.715 57.131 58.200 -0.589 0.000 1.025 726 S CB 2.141 65.108 63.200 -0.388 0.000 1.056 726 S HN 0.878 nan 8.310 nan 0.000 0.494 727 G N 0.019 107.954 108.800 -1.442 0.000 2.623 727 G HA2 0.665 4.625 3.960 -0.001 0.000 0.290 727 G HA3 0.665 4.625 3.960 -0.001 0.000 0.290 727 G C -1.222 172.944 174.900 -1.224 0.000 1.437 727 G CA -0.415 43.692 45.100 -1.655 0.000 0.798 727 G HN 0.729 nan 8.290 nan 0.000 0.488 728 T N -1.380 112.780 114.554 -0.657 0.000 2.731 728 T HA 0.744 5.093 4.350 -0.001 0.000 0.300 728 T C -1.894 172.684 174.700 -0.204 0.000 1.283 728 T CA -0.500 61.492 62.100 -0.180 0.000 1.005 728 T CB 1.190 69.976 68.868 -0.137 0.000 1.420 728 T HN 0.400 nan 8.240 nan 0.000 0.503 729 F N 1.339 121.359 119.950 0.116 0.000 2.532 729 F HA 0.675 5.201 4.527 -0.001 0.000 0.321 729 F C 0.735 176.559 175.800 0.041 0.000 1.089 729 F CA -0.461 57.608 58.000 0.114 0.000 0.926 729 F CB 2.564 41.622 39.000 0.096 0.000 1.168 729 F HN 0.692 nan 8.300 nan 0.000 0.459 730 T N -1.581 113.143 114.554 0.284 0.000 2.901 730 T HA 0.526 4.875 4.350 -0.001 0.000 0.293 730 T C -1.704 173.166 174.700 0.283 0.000 1.084 730 T CA -0.770 61.452 62.100 0.203 0.000 1.008 730 T CB 1.835 70.784 68.868 0.135 0.000 1.170 730 T HN 0.771 nan 8.240 nan 0.000 0.509 731 H N 0.101 119.246 119.070 0.126 0.000 2.658 731 H HA 0.687 5.242 4.556 -0.001 0.000 0.337 731 H C -0.839 174.577 175.328 0.146 0.000 1.009 731 H CA -0.797 55.331 56.048 0.133 0.000 1.231 731 H CB 0.995 30.778 29.762 0.035 0.000 1.508 731 H HN 0.599 nan 8.280 nan 0.000 0.517 732 R N 3.987 124.569 120.500 0.136 0.000 2.514 732 R HA 0.170 4.509 4.340 -0.001 0.000 0.296 732 R C -0.698 175.675 176.300 0.122 0.000 1.012 732 R CA -0.762 55.446 56.100 0.181 0.000 0.897 732 R CB 1.672 32.046 30.300 0.123 0.000 1.184 732 R HN 0.832 nan 8.270 nan 0.000 0.440 733 Q N 1.159 121.046 119.800 0.145 0.000 2.439 733 Q HA -0.259 4.080 4.340 -0.001 0.000 0.325 733 Q C 0.589 176.589 176.000 0.001 0.000 1.372 733 Q CA 0.966 56.838 55.803 0.115 0.000 0.909 733 Q CB -1.230 27.588 28.738 0.133 0.000 1.167 733 Q HN 1.217 nan 8.270 nan 0.000 0.418 734 G N -0.833 107.890 108.800 -0.129 0.000 2.159 734 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.256 734 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.256 734 G C -0.210 174.200 174.900 -0.818 0.000 0.977 734 G CA 0.367 45.252 45.100 -0.358 0.000 0.652 734 G HN 0.603 nan 8.290 nan 0.000 0.531 735 H N -0.843 117.990 119.070 -0.395 0.000 2.690 735 H HA 0.594 5.150 4.556 -0.001 0.000 0.368 735 H C -0.016 175.055 175.328 -0.428 0.000 1.150 735 H CA -0.659 55.177 56.048 -0.353 0.000 1.174 735 H CB 1.717 31.334 29.762 -0.241 0.000 1.684 735 H HN 0.170 nan 8.280 nan 0.000 0.538 736 I N 2.523 122.923 120.570 -0.284 0.000 2.428 736 I HA 0.230 4.399 4.170 -0.001 0.000 0.296 736 I C -0.810 175.097 176.117 -0.351 0.000 0.985 736 I CA -0.416 60.793 61.300 -0.152 0.000 1.260 736 I CB 0.741 38.727 38.000 -0.022 0.000 1.389 736 I HN 0.348 nan 8.210 nan 0.000 0.484 737 Y N 4.881 125.267 120.300 0.143 0.000 2.492 737 Y HA 0.472 5.021 4.550 -0.002 0.000 0.346 737 Y C -0.223 175.770 175.900 0.153 0.000 0.997 737 Y CA -0.871 57.305 58.100 0.126 0.000 1.025 737 Y CB 1.973 40.466 38.460 0.054 0.000 1.263 737 Y HN 0.406 nan 8.280 nan 0.000 0.454 738 M N 3.487 123.242 119.600 0.258 0.000 2.061 738 M HA 0.385 4.864 4.480 -0.001 0.000 0.346 738 M C -1.224 175.106 176.300 0.050 0.000 1.112 738 M CA -0.299 55.035 55.300 0.057 0.000 1.021 738 M CB 0.509 33.197 32.600 0.146 0.000 1.530 738 M HN 0.576 nan 8.290 nan 0.000 0.437 739 E N 6.497 126.658 120.200 -0.065 0.000 2.081 739 E HA 0.437 4.786 4.350 -0.001 0.000 0.276 739 E C -1.091 175.395 176.600 -0.189 0.000 0.950 739 E CA -0.004 56.342 56.400 -0.091 0.000 0.776 739 E CB 1.666 31.309 29.700 -0.096 0.000 1.094 739 E HN 0.816 nan 8.360 nan 0.000 0.402 740 M N 1.980 121.513 119.600 -0.113 0.000 2.716 740 M HA 0.358 4.838 4.480 -0.001 0.000 0.307 740 M C -0.130 176.142 176.300 -0.047 0.000 1.223 740 M CA -0.811 54.427 55.300 -0.103 0.000 0.871 740 M CB 2.269 34.966 32.600 0.161 0.000 1.739 740 M HN 0.161 nan 8.290 nan 0.000 0.475 741 N N 1.177 119.859 118.700 -0.029 0.000 2.399 741 N HA 0.424 5.163 4.740 -0.001 0.000 0.284 741 N C -2.256 173.339 175.510 0.143 0.000 1.025 741 N CA -0.208 52.848 53.050 0.010 0.000 0.885 741 N CB 1.279 39.713 38.487 -0.088 0.000 1.339 741 N HN 0.352 nan 8.380 nan 0.000 0.487 742 F N 1.179 121.024 119.950 -0.176 0.000 2.427 742 F HA 0.417 4.941 4.527 -0.004 0.000 0.346 742 F C 0.564 176.292 175.800 -0.120 0.000 1.120 742 F CA -0.401 57.502 58.000 -0.161 0.000 1.033 742 F CB 1.934 40.787 39.000 -0.246 0.000 1.126 742 F HN 0.156 nan 8.300 nan 0.000 0.462 743 T N 2.759 117.339 114.554 0.043 0.000 2.848 743 T HA 0.212 4.561 4.350 -0.001 0.000 0.285 743 T C -0.667 174.051 174.700 0.030 0.000 0.995 743 T CA -0.831 61.280 62.100 0.019 0.000 0.970 743 T CB 1.308 70.160 68.868 -0.026 0.000 0.976 743 T HN 0.360 nan 8.240 nan 0.000 0.441 744 N N 2.310 121.046 118.700 0.059 0.000 2.437 744 N HA 0.191 4.930 4.740 -0.001 0.000 0.243 744 N C 0.232 175.760 175.510 0.030 0.000 1.041 744 N CA -0.361 52.731 53.050 0.069 0.000 0.940 744 N CB 0.536 39.090 38.487 0.112 0.000 1.133 744 N HN 0.485 nan 8.380 nan 0.000 0.506 745 K N 1.500 121.902 120.400 0.003 0.000 2.437 745 K HA 0.304 4.623 4.320 -0.001 0.000 0.205 745 K C 0.048 176.647 176.600 -0.001 0.000 1.026 745 K CA -0.382 55.901 56.287 -0.007 0.000 1.153 745 K CB 0.717 33.200 32.500 -0.027 0.000 0.863 745 K HN 0.486 nan 8.250 nan 0.000 0.502 746 A N 0.497 123.326 122.820 0.014 0.000 2.247 746 A HA 0.468 4.787 4.320 -0.001 0.000 0.313 746 A C 0.550 178.150 177.584 0.026 0.000 1.109 746 A CA -0.532 51.516 52.037 0.018 0.000 0.890 746 A CB 0.432 19.449 19.000 0.029 0.000 1.239 746 A HN 0.263 nan 8.150 nan 0.000 0.506 747 L N -0.546 120.690 121.223 0.023 0.000 2.700 747 L HA 0.170 4.510 4.340 -0.001 0.000 0.234 747 L C -0.287 176.595 176.870 0.020 0.000 1.156 747 L CA 0.102 54.954 54.840 0.019 0.000 0.946 747 L CB -0.240 41.824 42.059 0.009 0.000 1.216 747 L HN 0.629 nan 8.230 nan 0.000 0.493 748 Q N -0.711 119.112 119.800 0.038 0.000 2.348 748 Q HA 0.297 4.637 4.340 -0.001 0.000 0.271 748 Q C -0.291 175.781 176.000 0.120 0.000 1.067 748 Q CA -0.563 55.262 55.803 0.038 0.000 0.839 748 Q CB 1.222 29.982 28.738 0.037 0.000 1.354 748 Q HN 0.218 nan 8.270 nan 0.000 0.447 749 H N 0.220 119.307 119.070 0.029 0.000 2.652 749 H HA 0.524 5.075 4.556 -0.008 0.000 0.349 749 H C -0.717 174.634 175.328 0.037 0.000 1.099 749 H CA -0.571 55.503 56.048 0.043 0.000 1.417 749 H CB 0.797 30.584 29.762 0.042 0.000 1.457 749 H HN 0.439 nan 8.280 nan 0.000 0.568 750 M N 3.772 123.477 119.600 0.175 0.000 2.268 750 M HA 0.247 4.726 4.480 -0.001 0.000 0.344 750 M C -0.411 175.868 176.300 -0.034 0.000 1.106 750 M CA -0.423 54.908 55.300 0.052 0.000 1.010 750 M CB 2.027 34.717 32.600 0.149 0.000 1.649 750 M HN 0.921 nan 8.290 nan 0.000 0.443 751 T N -2.621 111.817 114.554 -0.193 0.000 2.716 751 T HA 0.411 4.760 4.350 -0.001 0.000 0.286 751 T C -0.519 174.020 174.700 -0.267 0.000 1.052 751 T CA -0.858 61.153 62.100 -0.148 0.000 1.024 751 T CB 1.276 70.074 68.868 -0.115 0.000 1.349 751 T HN 0.739 nan 8.240 nan 0.000 0.525 752 D N 0.072 120.419 120.400 -0.089 0.000 2.689 752 D HA -0.139 4.501 4.640 -0.001 0.000 0.237 752 D C -0.901 175.347 176.300 -0.087 0.000 1.148 752 D CA 0.576 54.536 54.000 -0.066 0.000 0.656 752 D CB -1.405 39.353 40.800 -0.071 0.000 1.050 752 D HN 0.462 nan 8.370 nan 0.000 0.426 753 F N 0.693 120.663 119.950 0.033 0.000 2.484 753 F HA 0.413 4.945 4.527 0.008 0.000 0.360 753 F C 1.168 176.995 175.800 0.044 0.000 1.101 753 F CA 0.328 58.373 58.000 0.075 0.000 1.251 753 F CB 1.019 40.068 39.000 0.081 0.000 1.132 753 F HN 0.133 nan 8.300 nan 0.000 0.570 754 A N 4.278 127.252 122.820 0.256 0.000 2.606 754 A HA 0.833 5.152 4.320 -0.001 0.000 0.293 754 A C -1.757 175.921 177.584 0.158 0.000 1.082 754 A CA -0.640 51.484 52.037 0.145 0.000 0.685 754 A CB 1.586 20.623 19.000 0.061 0.000 1.284 754 A HN 0.741 nan 8.150 nan 0.000 0.408 755 I N 0.008 120.632 120.570 0.089 0.000 2.802 755 I HA 0.625 4.795 4.170 -0.001 0.000 0.298 755 I C -1.095 174.991 176.117 -0.052 0.000 1.176 755 I CA -0.360 60.987 61.300 0.078 0.000 1.025 755 I CB 2.199 40.288 38.000 0.149 0.000 1.243 755 I HN 0.996 nan 8.210 nan 0.000 0.424 756 Q N 4.557 124.330 119.800 -0.045 0.000 2.511 756 Q HA 0.545 4.884 4.340 -0.001 0.000 0.289 756 Q C -2.105 173.921 176.000 0.044 0.000 1.021 756 Q CA -0.792 54.925 55.803 -0.143 0.000 0.785 756 Q CB 2.297 31.002 28.738 -0.056 0.000 1.472 756 Q HN 0.403 nan 8.270 nan 0.000 0.411 757 F N 1.273 121.223 119.950 -0.001 0.000 2.556 757 F HA 0.422 4.949 4.527 -0.000 0.000 0.327 757 F C 0.444 176.235 175.800 -0.016 0.000 1.059 757 F CA -1.396 56.590 58.000 -0.022 0.000 0.953 757 F CB 1.023 40.018 39.000 -0.009 0.000 1.227 757 F HN 0.738 nan 8.300 nan 0.000 0.478 758 N N 1.201 120.008 118.700 0.179 0.000 2.326 758 N HA 0.017 4.756 4.740 -0.001 0.000 0.239 758 N C -0.700 174.863 175.510 0.089 0.000 1.301 758 N CA -0.302 52.801 53.050 0.088 0.000 0.909 758 N CB 0.294 38.797 38.487 0.026 0.000 1.156 758 N HN 0.508 nan 8.380 nan 0.000 0.462 759 K N 0.058 120.485 120.400 0.044 0.000 2.382 759 K HA 0.084 4.403 4.320 -0.001 0.000 0.275 759 K C -0.184 176.417 176.600 0.003 0.000 1.009 759 K CA 0.002 56.306 56.287 0.028 0.000 0.970 759 K CB -0.028 32.475 32.500 0.005 0.000 0.934 759 K HN 0.902 nan 8.250 nan 0.000 0.479 760 N N -1.475 117.221 118.700 -0.006 0.000 2.934 760 N HA 0.144 4.883 4.740 -0.001 0.000 0.253 760 N C -0.172 175.281 175.510 -0.096 0.000 1.466 760 N CA -0.901 52.123 53.050 -0.043 0.000 0.858 760 N CB 1.087 39.559 38.487 -0.025 0.000 1.459 760 N HN 0.155 nan 8.380 nan 0.000 0.532 761 S N -0.848 114.746 115.700 -0.177 0.000 2.382 761 S HA -0.013 4.456 4.470 -0.001 0.000 0.228 761 S C 0.405 174.657 174.600 -0.580 0.000 1.027 761 S CA 1.170 59.117 58.200 -0.422 0.000 0.991 761 S CB -0.595 62.238 63.200 -0.612 0.000 0.823 761 S HN 0.528 nan 8.310 nan 0.000 0.469 762 F N 0.569 120.479 119.950 -0.066 0.000 2.639 762 F HA 0.387 4.913 4.527 -0.002 0.000 0.302 762 F C 1.580 177.366 175.800 -0.023 0.000 1.097 762 F CA -0.184 57.787 58.000 -0.049 0.000 1.294 762 F CB -0.013 38.945 39.000 -0.069 0.000 1.027 762 F HN 0.245 nan 8.300 nan 0.000 0.550 763 G N 1.137 109.978 108.800 0.068 0.000 2.198 763 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.260 763 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.260 763 G C 0.097 175.063 174.900 0.111 0.000 1.025 763 G CA 0.137 45.279 45.100 0.070 0.000 0.769 763 G HN 0.152 nan 8.290 nan 0.000 0.507 764 V N 0.473 120.472 119.914 0.142 0.000 2.572 764 V HA 0.604 4.723 4.120 -0.001 0.000 0.291 764 V C 0.827 177.113 176.094 0.319 0.000 1.039 764 V CA 0.659 63.074 62.300 0.191 0.000 1.055 764 V CB 1.495 33.400 31.823 0.138 0.000 0.969 764 V HN 0.525 nan 8.190 nan 0.000 0.482 765 I N 5.936 126.681 120.570 0.292 0.000 2.842 765 I HA 0.484 4.654 4.170 -0.001 0.000 0.297 765 I C -2.767 173.364 176.117 0.024 0.000 1.380 765 I CA -2.246 59.144 61.300 0.150 0.000 1.018 765 I CB 3.225 41.253 38.000 0.047 0.000 1.311 765 I HN 0.441 nan 8.210 nan 0.000 0.439 766 P HA 0.217 nan 4.420 nan 0.000 0.268 766 P C -0.390 176.862 177.300 -0.080 0.000 1.205 766 P CA -0.022 62.987 63.100 -0.152 0.000 0.771 766 P CB 0.887 32.420 31.700 -0.277 0.000 0.858 767 S N -0.191 115.481 115.700 -0.047 0.000 2.470 767 S HA 0.048 4.517 4.470 -0.001 0.000 0.225 767 S C 0.869 175.442 174.600 -0.046 0.000 1.006 767 S CA 0.851 59.024 58.200 -0.045 0.000 0.934 767 S CB -0.323 62.841 63.200 -0.060 0.000 0.778 767 S HN 0.758 nan 8.310 nan 0.000 0.517 768 T N -0.746 113.780 114.554 -0.047 0.000 2.843 768 T HA 0.555 4.904 4.350 -0.001 0.000 0.302 768 T C -3.440 171.233 174.700 -0.045 0.000 1.232 768 T CA -1.997 60.080 62.100 -0.038 0.000 1.009 768 T CB 1.037 69.890 68.868 -0.024 0.000 1.254 768 T HN -0.287 nan 8.240 nan 0.000 0.504 769 P HA 0.286 nan 4.420 nan 0.000 0.268 769 P C -0.515 176.755 177.300 -0.050 0.000 1.208 769 P CA -0.699 62.378 63.100 -0.039 0.000 0.777 769 P CB 0.204 31.889 31.700 -0.026 0.000 0.875 770 L N 2.204 123.398 121.223 -0.047 0.000 2.513 770 L HA 0.262 4.601 4.340 -0.001 0.000 0.272 770 L C 0.114 176.883 176.870 -0.168 0.000 1.187 770 L CA 0.188 54.977 54.840 -0.085 0.000 0.895 770 L CB -0.575 41.467 42.059 -0.029 0.000 1.147 770 L HN 0.424 nan 8.230 nan 0.000 0.483 771 A N 7.749 130.424 122.820 -0.242 0.000 2.621 771 A HA 0.606 4.925 4.320 -0.001 0.000 0.329 771 A C -0.354 176.878 177.584 -0.587 0.000 1.458 771 A CA -0.298 51.492 52.037 -0.412 0.000 1.052 771 A CB -0.606 18.231 19.000 -0.272 0.000 1.142 771 A HN 0.667 nan 8.150 nan 0.000 0.523 772 I N 2.417 122.632 120.570 -0.592 0.000 2.468 772 I HA 0.313 4.482 4.170 -0.001 0.000 0.285 772 I C 0.217 176.117 176.117 -0.362 0.000 1.039 772 I CA -0.456 60.572 61.300 -0.454 0.000 1.074 772 I CB 1.743 39.497 38.000 -0.411 0.000 1.228 772 I HN 0.693 nan 8.210 nan 0.000 0.436 773 H N 3.138 122.174 119.070 -0.056 0.000 2.740 773 H HA 0.201 4.755 4.556 -0.002 0.000 0.265 773 H C 0.375 175.691 175.328 -0.020 0.000 0.978 773 H CA 0.278 56.309 56.048 -0.030 0.000 1.198 773 H CB 0.941 30.680 29.762 -0.037 0.000 1.467 773 H HN 0.571 nan 8.280 nan 0.000 0.511 774 T N -0.968 113.631 114.554 0.075 0.000 2.887 774 T HA 0.460 4.809 4.350 -0.001 0.000 0.292 774 T C -2.931 171.774 174.700 0.008 0.000 1.087 774 T CA -2.186 59.934 62.100 0.033 0.000 1.009 774 T CB 2.338 71.222 68.868 0.027 0.000 1.203 774 T HN -0.220 nan 8.240 nan 0.000 0.518 775 P HA 0.340 nan 4.420 nan 0.000 0.271 775 P C -0.930 176.366 177.300 -0.007 0.000 1.216 775 P CA -0.658 62.370 63.100 -0.119 0.000 0.771 775 P CB 0.229 31.678 31.700 -0.418 0.000 0.864 776 L N 4.400 125.682 121.223 0.098 0.000 2.283 776 L HA 0.232 4.571 4.340 -0.001 0.000 0.287 776 L C 0.033 176.978 176.870 0.126 0.000 1.073 776 L CA 0.276 55.191 54.840 0.126 0.000 0.822 776 L CB -0.326 41.872 42.059 0.232 0.000 1.186 776 L HN 0.289 nan 8.230 nan 0.000 0.436 777 M N 5.675 125.332 119.600 0.095 0.000 2.267 777 M HA 0.394 4.873 4.480 -0.001 0.000 0.303 777 M C -2.075 174.282 176.300 0.094 0.000 1.164 777 M CA -1.808 53.560 55.300 0.113 0.000 1.060 777 M CB 0.078 32.732 32.600 0.089 0.000 1.455 777 M HN 0.323 nan 8.290 nan 0.000 0.483 778 P HA -0.010 nan 4.420 nan 0.000 0.262 778 P C 0.292 177.617 177.300 0.042 0.000 1.182 778 P CA 1.015 64.151 63.100 0.060 0.000 0.761 778 P CB 0.191 31.921 31.700 0.049 0.000 0.795 779 N N 0.298 119.017 118.700 0.032 0.000 2.972 779 N HA -0.216 4.524 4.740 -0.001 0.000 0.225 779 N C -0.276 175.244 175.510 0.016 0.000 0.883 779 N CA 0.397 53.458 53.050 0.018 0.000 1.010 779 N CB -0.564 37.931 38.487 0.012 0.000 1.052 779 N HN 0.560 nan 8.380 nan 0.000 0.598 780 Q N 0.779 120.596 119.800 0.028 0.000 2.354 780 Q HA 0.398 4.737 4.340 -0.001 0.000 0.244 780 Q C -0.555 175.454 176.000 0.016 0.000 0.969 780 Q CA 0.314 56.128 55.803 0.020 0.000 0.885 780 Q CB 1.757 30.512 28.738 0.029 0.000 1.241 780 Q HN 0.192 nan 8.270 nan 0.000 0.461 781 S N 1.671 117.370 115.700 -0.002 0.000 2.575 781 S HA 0.675 5.144 4.470 -0.001 0.000 0.278 781 S C -1.169 173.413 174.600 -0.030 0.000 1.139 781 S CA -0.752 57.442 58.200 -0.009 0.000 0.954 781 S CB 0.607 63.794 63.200 -0.020 0.000 1.054 781 S HN 0.541 nan 8.310 nan 0.000 0.483 782 I N 0.647 121.191 120.570 -0.044 0.000 2.730 782 I HA 0.689 4.859 4.170 -0.001 0.000 0.298 782 I C -1.264 174.785 176.117 -0.112 0.000 1.089 782 I CA -0.875 60.369 61.300 -0.094 0.000 1.041 782 I CB 2.103 40.015 38.000 -0.148 0.000 1.235 782 I HN 0.300 nan 8.210 nan 0.000 0.423 783 D N 4.392 124.720 120.400 -0.119 0.000 2.225 783 D HA 0.567 5.206 4.640 -0.001 0.000 0.248 783 D C -0.623 175.573 176.300 -0.174 0.000 1.096 783 D CA -0.006 53.919 54.000 -0.124 0.000 0.863 783 D CB 2.411 43.148 40.800 -0.107 0.000 1.156 783 D HN 0.353 nan 8.370 nan 0.000 0.450 784 V N 1.382 121.180 119.914 -0.194 0.000 2.656 784 V HA 0.406 4.525 4.120 -0.001 0.000 0.307 784 V C -0.090 175.925 176.094 -0.132 0.000 1.051 784 V CA -0.786 61.369 62.300 -0.240 0.000 0.893 784 V CB 2.068 33.612 31.823 -0.465 0.000 0.999 784 V HN 0.497 nan 8.190 nan 0.000 0.426 785 S N 4.487 120.131 115.700 -0.094 0.000 2.456 785 S HA 0.706 5.175 4.470 -0.001 0.000 0.316 785 S C -1.101 173.534 174.600 0.059 0.000 1.089 785 S CA -0.467 57.726 58.200 -0.012 0.000 1.101 785 S CB 0.974 64.145 63.200 -0.049 0.000 0.995 785 S HN 0.615 nan 8.310 nan 0.000 0.468 786 L N 7.651 128.954 121.223 0.133 0.000 2.295 786 L HA 0.620 4.959 4.340 -0.001 0.000 0.281 786 L C -2.561 174.414 176.870 0.174 0.000 1.018 786 L CA -1.979 52.941 54.840 0.134 0.000 0.841 786 L CB 1.386 43.529 42.059 0.140 0.000 1.218 786 L HN 0.414 nan 8.230 nan 0.000 0.424 787 P HA 0.204 nan 4.420 nan 0.000 0.271 787 P C -0.998 176.261 177.300 -0.069 0.000 1.220 787 P CA 0.203 63.234 63.100 -0.116 0.000 0.768 787 P CB 0.566 32.198 31.700 -0.114 0.000 0.848 788 L N 3.068 124.233 121.223 -0.097 0.000 2.319 788 L HA 0.602 4.941 4.340 -0.001 0.000 0.267 788 L C 0.668 177.534 176.870 -0.006 0.000 1.011 788 L CA -0.817 54.045 54.840 0.035 0.000 0.818 788 L CB 1.778 43.948 42.059 0.184 0.000 1.316 788 L HN 0.439 nan 8.230 nan 0.000 0.432 789 N N -2.373 116.354 118.700 0.044 0.000 2.831 789 N HA 0.474 5.213 4.740 -0.001 0.000 0.276 789 N C -0.404 175.148 175.510 0.070 0.000 1.416 789 N CA -0.553 52.523 53.050 0.044 0.000 0.799 789 N CB 1.591 40.098 38.487 0.033 0.000 1.554 789 N HN 0.507 nan 8.380 nan 0.000 0.541 790 T N -2.573 112.019 114.554 0.063 0.000 3.293 790 T HA 0.304 4.653 4.350 -0.001 0.000 0.276 790 T C 0.233 174.972 174.700 0.065 0.000 1.003 790 T CA -0.405 61.742 62.100 0.078 0.000 0.916 790 T CB -0.779 68.139 68.868 0.083 0.000 1.134 790 T HN 0.424 nan 8.240 nan 0.000 0.530 791 L N 1.051 122.304 121.223 0.051 0.000 2.741 791 L HA 0.458 4.797 4.340 -0.001 0.000 0.237 791 L C 1.431 178.320 176.870 0.033 0.000 1.178 791 L CA -0.642 54.220 54.840 0.038 0.000 0.973 791 L CB -0.069 42.007 42.059 0.029 0.000 1.255 791 L HN 0.489 nan 8.230 nan 0.000 0.498 792 G N 0.137 108.963 108.800 0.043 0.000 2.557 792 G HA2 0.423 4.382 3.960 -0.001 0.000 0.292 792 G HA3 0.423 4.382 3.960 -0.001 0.000 0.292 792 G C -2.572 172.345 174.900 0.029 0.000 1.237 792 G CA -1.054 44.069 45.100 0.037 0.000 0.978 792 G HN -0.088 nan 8.290 nan 0.000 0.498 793 P HA 0.241 nan 4.420 nan 0.000 0.268 793 P C -0.541 176.762 177.300 0.005 0.000 1.205 793 P CA -0.226 62.880 63.100 0.010 0.000 0.771 793 P CB 1.070 32.776 31.700 0.009 0.000 0.858 794 V N 4.822 124.728 119.914 -0.015 0.000 2.417 794 V HA 0.500 4.620 4.120 -0.001 0.000 0.291 794 V C 0.177 176.240 176.094 -0.053 0.000 1.024 794 V CA -0.162 62.112 62.300 -0.043 0.000 0.861 794 V CB 1.082 32.870 31.823 -0.059 0.000 0.985 794 V HN 0.515 nan 8.190 nan 0.000 0.436 795 M N 3.951 123.510 119.600 -0.068 0.000 2.324 795 M HA 0.430 4.910 4.480 -0.001 0.000 0.288 795 M C -0.706 175.532 176.300 -0.104 0.000 1.097 795 M CA -0.656 54.602 55.300 -0.070 0.000 0.928 795 M CB 2.639 35.211 32.600 -0.047 0.000 1.648 795 M HN 0.538 nan 8.290 nan 0.000 0.460 796 K N 3.304 123.639 120.400 -0.109 0.000 2.383 796 K HA 0.345 4.664 4.320 -0.001 0.000 0.286 796 K C -0.901 175.638 176.600 -0.102 0.000 1.051 796 K CA 0.058 56.264 56.287 -0.135 0.000 0.974 796 K CB 0.598 33.029 32.500 -0.115 0.000 0.968 796 K HN 0.503 nan 8.250 nan 0.000 0.475 797 M N 2.627 122.156 119.600 -0.117 0.000 2.654 797 M HA 0.354 4.833 4.480 -0.001 0.000 0.310 797 M C -0.623 175.638 176.300 -0.065 0.000 1.211 797 M CA -0.921 54.329 55.300 -0.083 0.000 0.947 797 M CB 1.256 33.804 32.600 -0.086 0.000 1.647 797 M HN 0.565 nan 8.290 nan 0.000 0.481 798 E N 1.541 121.722 120.200 -0.032 0.000 2.241 798 E HA 0.623 4.973 4.350 -0.001 0.000 0.263 798 E C -2.622 173.990 176.600 0.020 0.000 0.882 798 E CA -1.610 54.796 56.400 0.009 0.000 0.769 798 E CB 1.149 30.863 29.700 0.024 0.000 1.185 798 E HN 0.296 nan 8.360 nan 0.000 0.415 799 P HA 0.044 nan 4.420 nan 0.000 0.270 799 P C 0.600 177.872 177.300 -0.048 0.000 1.223 799 P CA -0.491 62.673 63.100 0.107 0.000 0.785 799 P CB 0.597 32.409 31.700 0.187 0.000 0.923 800 L N 1.882 122.980 121.223 -0.208 0.000 2.081 800 L HA -0.191 4.148 4.340 -0.001 0.000 0.212 800 L C 1.371 178.068 176.870 -0.290 0.000 1.080 800 L CA 1.986 56.605 54.840 -0.369 0.000 0.754 800 L CB -0.830 40.855 42.059 -0.623 0.000 0.893 800 L HN 0.480 nan 8.230 nan 0.000 0.433 801 N N -1.549 116.950 118.700 -0.334 0.000 2.276 801 N HA -0.003 4.736 4.740 -0.001 0.000 0.212 801 N C 0.085 175.517 175.510 -0.129 0.000 1.127 801 N CA -0.139 52.813 53.050 -0.162 0.000 0.834 801 N CB -0.879 37.497 38.487 -0.186 0.000 1.014 801 N HN 0.249 nan 8.380 nan 0.000 0.491 802 N N 0.774 119.411 118.700 -0.104 0.000 2.520 802 N HA 0.236 4.975 4.740 -0.001 0.000 0.273 802 N C -1.330 174.100 175.510 -0.133 0.000 1.155 802 N CA -0.412 52.579 53.050 -0.097 0.000 0.967 802 N CB 0.636 39.088 38.487 -0.058 0.000 1.092 802 N HN 0.257 nan 8.380 nan 0.000 0.457 803 L N 2.882 123.996 121.223 -0.182 0.000 2.356 803 L HA 0.446 4.785 4.340 -0.001 0.000 0.277 803 L C -0.975 175.747 176.870 -0.246 0.000 0.996 803 L CA -0.509 54.184 54.840 -0.244 0.000 0.822 803 L CB 1.494 43.331 42.059 -0.370 0.000 1.256 803 L HN 0.483 nan 8.230 nan 0.000 0.413 804 Q N 3.987 123.677 119.800 -0.184 0.000 2.241 804 Q HA 0.615 4.955 4.340 -0.001 0.000 0.254 804 Q C -1.139 174.757 176.000 -0.173 0.000 0.917 804 Q CA -0.537 55.167 55.803 -0.165 0.000 0.919 804 Q CB 2.512 31.209 28.738 -0.070 0.000 1.237 804 Q HN 0.511 nan 8.270 nan 0.000 0.434 805 V N 0.579 120.296 119.914 -0.327 0.000 2.735 805 V HA 0.782 4.902 4.120 -0.001 0.000 0.310 805 V C -0.735 175.212 176.094 -0.244 0.000 1.061 805 V CA -1.002 61.089 62.300 -0.348 0.000 0.913 805 V CB 1.955 33.240 31.823 -0.897 0.000 1.005 805 V HN 0.829 nan 8.190 nan 0.000 0.428 806 A N 3.642 126.438 122.820 -0.040 0.000 2.319 806 A HA 0.865 5.184 4.320 -0.001 0.000 0.310 806 A C -1.011 176.562 177.584 -0.019 0.000 1.152 806 A CA -0.537 51.444 52.037 -0.094 0.000 0.783 806 A CB 1.515 20.502 19.000 -0.021 0.000 1.184 806 A HN 0.683 nan 8.150 nan 0.000 0.474 807 V N 3.176 123.111 119.914 0.035 0.000 2.495 807 V HA 0.481 4.600 4.120 -0.001 0.000 0.298 807 V C 0.127 176.308 176.094 0.145 0.000 1.031 807 V CA -0.602 61.822 62.300 0.206 0.000 0.871 807 V CB 1.734 33.791 31.823 0.391 0.000 0.988 807 V HN 0.944 nan 8.190 nan 0.000 0.432 808 K N 3.782 124.256 120.400 0.123 0.000 2.221 808 K HA 0.636 4.956 4.320 -0.001 0.000 0.243 808 K C -0.746 175.865 176.600 0.019 0.000 0.968 808 K CA -0.525 55.763 56.287 0.001 0.000 0.846 808 K CB 1.952 34.419 32.500 -0.055 0.000 1.141 808 K HN 0.921 nan 8.250 nan 0.000 0.434 809 N N -0.020 118.610 118.700 -0.116 0.000 3.550 809 N HA 0.106 4.845 4.740 -0.001 0.000 0.345 809 N C 0.028 175.410 175.510 -0.213 0.000 1.647 809 N CA -0.598 52.226 53.050 -0.377 0.000 0.737 809 N CB -0.240 37.893 38.487 -0.589 0.000 2.178 809 N HN 0.598 nan 8.380 nan 0.000 0.638 810 N N -0.391 118.192 118.700 -0.196 0.000 2.467 810 N HA 0.055 4.795 4.740 -0.001 0.000 0.184 810 N C 0.834 176.313 175.510 -0.051 0.000 1.106 810 N CA 0.482 53.476 53.050 -0.093 0.000 0.892 810 N CB 0.155 38.610 38.487 -0.053 0.000 0.969 810 N HN 0.585 nan 8.380 nan 0.000 0.454 811 I N -0.818 119.735 120.570 -0.030 0.000 2.556 811 I HA 0.074 4.243 4.170 -0.001 0.000 0.251 811 I C 0.300 176.393 176.117 -0.041 0.000 1.105 811 I CA 0.667 61.979 61.300 0.020 0.000 1.436 811 I CB 0.082 38.150 38.000 0.113 0.000 1.139 811 I HN 0.001 nan 8.210 nan 0.000 0.438 812 D N -1.507 118.803 120.400 -0.149 0.000 2.792 812 D HA 0.308 4.947 4.640 -0.001 0.000 0.335 812 D C -1.466 174.379 176.300 -0.758 0.000 1.353 812 D CA -0.230 53.502 54.000 -0.446 0.000 0.839 812 D CB 2.196 42.670 40.800 -0.544 0.000 1.396 812 D HN -0.316 nan 8.370 nan 0.000 0.479 813 V N 1.680 121.085 119.914 -0.848 0.000 2.459 813 V HA 0.615 4.734 4.120 -0.001 0.000 0.295 813 V C -0.561 174.850 176.094 -1.139 0.000 1.029 813 V CA -0.466 61.360 62.300 -0.790 0.000 0.874 813 V CB 1.087 32.626 31.823 -0.474 0.000 0.985 813 V HN 0.331 nan 8.190 nan 0.000 0.438 814 F N 3.282 123.017 119.950 -0.359 0.000 2.561 814 F HA 0.743 5.271 4.527 0.002 0.000 0.321 814 F C -0.593 174.941 175.800 -0.445 0.000 1.065 814 F CA -0.983 56.863 58.000 -0.258 0.000 0.934 814 F CB 1.640 40.627 39.000 -0.020 0.000 1.215 814 F HN 0.309 nan 8.300 nan 0.000 0.471 815 Y N 1.751 122.235 120.300 0.307 0.000 2.462 815 Y HA 0.667 5.216 4.550 -0.001 0.000 0.346 815 Y C -0.558 175.500 175.900 0.263 0.000 0.976 815 Y CA -1.411 56.791 58.100 0.171 0.000 1.044 815 Y CB 1.999 40.506 38.460 0.079 0.000 1.230 815 Y HN 0.506 nan 8.280 nan 0.000 0.455 816 F N -1.556 118.526 119.950 0.221 0.000 2.741 816 F HA 0.864 5.389 4.527 -0.003 0.000 0.313 816 F C -1.315 174.496 175.800 0.018 0.000 1.153 816 F CA -1.113 56.952 58.000 0.108 0.000 0.931 816 F CB 1.329 40.383 39.000 0.091 0.000 1.335 816 F HN 0.252 nan 8.300 nan 0.000 0.460 817 S N 0.350 116.161 115.700 0.184 0.000 2.568 817 S HA 0.860 5.329 4.470 -0.001 0.000 0.293 817 S C -1.153 173.403 174.600 -0.073 0.000 1.089 817 S CA -0.370 57.811 58.200 -0.032 0.000 0.945 817 S CB 1.663 64.851 63.200 -0.020 0.000 1.077 817 S HN 1.299 nan 8.310 nan 0.000 0.485 818 C N 0.846 119.998 119.300 -0.246 0.000 3.239 818 C HA 0.709 5.168 4.460 -0.001 0.000 0.317 818 C C -1.496 173.381 174.990 -0.188 0.000 1.310 818 C CA -1.172 57.627 59.018 -0.366 0.000 1.371 818 C CB -0.485 26.596 27.740 -1.097 0.000 1.714 818 C HN 0.790 nan 8.230 nan 0.000 0.473 819 L N 2.325 123.511 121.223 -0.061 0.000 2.264 819 L HA 0.514 4.853 4.340 -0.001 0.000 0.289 819 L C -0.078 176.733 176.870 -0.098 0.000 1.044 819 L CA -0.504 54.309 54.840 -0.045 0.000 0.807 819 L CB 1.120 43.200 42.059 0.034 0.000 1.192 819 L HN 0.626 nan 8.230 nan 0.000 0.425 820 I N 5.770 126.153 120.570 -0.311 0.000 2.379 820 I HA 0.156 4.326 4.170 -0.001 0.000 0.290 820 I C -1.875 174.031 176.117 -0.351 0.000 1.063 820 I CA -1.757 59.161 61.300 -0.637 0.000 1.351 820 I CB 0.589 38.156 38.000 -0.723 0.000 1.410 820 I HN 0.317 nan 8.210 nan 0.000 0.505 821 P HA 0.084 nan 4.420 nan 0.000 0.271 821 P C 0.713 177.846 177.300 -0.279 0.000 1.220 821 P CA -0.156 62.861 63.100 -0.140 0.000 0.768 821 P CB 0.939 32.620 31.700 -0.032 0.000 0.848 822 L N 2.271 123.333 121.223 -0.267 0.000 2.362 822 L HA -0.149 4.190 4.340 -0.001 0.000 0.219 822 L C 2.204 178.552 176.870 -0.869 0.000 1.134 822 L CA 1.005 55.593 54.840 -0.420 0.000 0.807 822 L CB -0.794 41.167 42.059 -0.164 0.000 0.927 822 L HN 0.504 nan 8.230 nan 0.000 0.447 823 N N 1.029 119.127 118.700 -1.003 0.000 2.289 823 N HA -0.154 4.585 4.740 -0.001 0.000 0.184 823 N C 1.633 176.594 175.510 -0.914 0.000 1.016 823 N CA 1.730 53.799 53.050 -1.635 0.000 0.872 823 N CB -0.793 37.251 38.487 -0.738 0.000 0.973 823 N HN 0.382 nan 8.380 nan 0.000 0.433 824 V N -1.513 118.119 119.914 -0.471 0.000 3.078 824 V HA 0.038 4.157 4.120 -0.001 0.000 0.265 824 V C 1.863 177.908 176.094 -0.081 0.000 1.122 824 V CA 0.918 63.128 62.300 -0.150 0.000 1.141 824 V CB -0.799 31.007 31.823 -0.028 0.000 0.735 824 V HN 0.192 nan 8.190 nan 0.000 0.498 825 L N -1.034 120.026 121.223 -0.272 0.000 2.607 825 L HA 0.362 4.701 4.340 -0.001 0.000 0.228 825 L C 0.259 177.182 176.870 0.087 0.000 1.123 825 L CA -0.210 54.553 54.840 -0.128 0.000 0.890 825 L CB -0.215 41.654 42.059 -0.316 0.000 1.103 825 L HN 0.206 nan 8.230 nan 0.000 0.468 826 F N 1.877 121.747 119.950 -0.133 0.000 2.444 826 F HA 0.237 4.763 4.527 -0.001 0.000 0.360 826 F C 0.733 176.459 175.800 -0.122 0.000 1.106 826 F CA -1.498 56.423 58.000 -0.132 0.000 1.170 826 F CB 0.274 39.187 39.000 -0.146 0.000 1.113 826 F HN -0.270 nan 8.300 nan 0.000 0.521 827 V N 0.666 120.652 119.914 0.120 0.000 3.083 827 V HA 0.301 4.420 4.120 -0.001 0.000 0.306 827 V C 1.111 177.278 176.094 0.121 0.000 1.077 827 V CA -0.301 62.055 62.300 0.093 0.000 1.073 827 V CB 1.362 33.201 31.823 0.026 0.000 1.081 827 V HN 0.704 nan 8.190 nan 0.000 0.474 828 E N 0.575 120.855 120.200 0.133 0.000 2.077 828 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 828 E C 1.170 177.861 176.600 0.152 0.000 0.989 828 E CA 1.625 58.132 56.400 0.179 0.000 0.800 828 E CB -0.482 29.300 29.700 0.137 0.000 0.746 828 E HN 1.001 nan 8.360 nan 0.000 0.452 829 D N -0.622 119.814 120.400 0.060 0.000 2.845 829 D HA 0.234 4.873 4.640 -0.001 0.000 0.235 829 D C 0.275 176.571 176.300 -0.007 0.000 1.158 829 D CA 0.424 54.430 54.000 0.010 0.000 0.990 829 D CB -0.120 40.690 40.800 0.016 0.000 1.094 829 D HN 0.321 nan 8.370 nan 0.000 0.486 830 G N 1.135 109.960 108.800 0.042 0.000 3.863 830 G HA2 0.016 3.975 3.960 -0.001 0.000 0.290 830 G HA3 0.016 3.975 3.960 -0.001 0.000 0.290 830 G C 0.452 175.562 174.900 0.350 0.000 1.018 830 G CA -0.428 44.747 45.100 0.125 0.000 0.824 830 G HN 0.146 nan 8.290 nan 0.000 0.507 831 K N 1.226 121.596 120.400 -0.050 0.000 2.292 831 K HA 0.477 4.796 4.320 -0.001 0.000 0.270 831 K C -0.134 176.524 176.600 0.095 0.000 1.062 831 K CA -0.646 55.555 56.287 -0.143 0.000 0.916 831 K CB 0.646 32.763 32.500 -0.640 0.000 1.166 831 K HN 0.105 nan 8.250 nan 0.000 0.458 832 M N 3.440 123.141 119.600 0.169 0.000 2.211 832 M HA 0.102 4.581 4.480 -0.001 0.000 0.356 832 M C -0.151 176.164 176.300 0.024 0.000 1.216 832 M CA 0.019 55.332 55.300 0.021 0.000 1.134 832 M CB 0.747 33.302 32.600 -0.075 0.000 1.564 832 M HN 0.564 nan 8.290 nan 0.000 0.463 833 E N 2.347 122.543 120.200 -0.007 0.000 2.418 833 E HA -0.053 4.296 4.350 -0.001 0.000 0.261 833 E C 0.608 177.217 176.600 0.014 0.000 1.070 833 E CA 0.021 56.418 56.400 -0.005 0.000 0.931 833 E CB 0.810 30.503 29.700 -0.012 0.000 0.954 833 E HN 0.634 nan 8.360 nan 0.000 0.439 834 R N 1.745 122.241 120.500 -0.006 0.000 2.073 834 R HA -0.241 4.098 4.340 -0.001 0.000 0.234 834 R C 2.004 178.322 176.300 0.030 0.000 1.134 834 R CA 1.976 58.069 56.100 -0.012 0.000 0.952 834 R CB 0.035 30.304 30.300 -0.052 0.000 0.850 834 R HN 0.515 nan 8.270 nan 0.000 0.433 835 Q N -0.324 119.479 119.800 0.006 0.000 2.077 835 Q HA -0.156 4.183 4.340 -0.001 0.000 0.206 835 Q C 2.113 178.121 176.000 0.014 0.000 0.989 835 Q CA 1.896 57.702 55.803 0.004 0.000 0.853 835 Q CB -0.423 28.310 28.738 -0.009 0.000 0.907 835 Q HN 0.159 nan 8.270 nan 0.000 0.418 836 V N 0.380 120.296 119.914 0.003 0.000 2.343 836 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 836 V C 1.886 177.966 176.094 -0.023 0.000 1.051 836 V CA 1.773 64.051 62.300 -0.037 0.000 1.036 836 V CB -0.642 31.131 31.823 -0.084 0.000 0.654 836 V HN 0.312 nan 8.190 nan 0.000 0.451 837 F N 0.219 120.103 119.950 -0.111 0.000 2.091 837 F HA -0.243 4.283 4.527 -0.001 0.000 0.299 837 F C 2.079 177.880 175.800 0.000 0.000 1.103 837 F CA 1.940 59.904 58.000 -0.061 0.000 1.228 837 F CB -0.312 38.662 39.000 -0.043 0.000 0.984 837 F HN 0.101 nan 8.300 nan 0.000 0.477 838 L N 0.353 121.703 121.223 0.212 0.000 2.056 838 L HA -0.038 4.302 4.340 -0.001 0.000 0.207 838 L C 2.505 179.398 176.870 0.039 0.000 1.078 838 L CA 2.011 56.912 54.840 0.101 0.000 0.749 838 L CB -1.395 40.687 42.059 0.037 0.000 0.901 838 L HN 0.193 nan 8.230 nan 0.000 0.433 839 A N -2.011 120.812 122.820 0.005 0.000 1.898 839 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 839 A C 2.244 179.800 177.584 -0.047 0.000 1.181 839 A CA 2.092 54.118 52.037 -0.018 0.000 0.620 839 A CB -0.999 17.984 19.000 -0.029 0.000 0.819 839 A HN 0.469 nan 8.150 nan 0.000 0.442 840 T N -1.347 113.144 114.554 -0.105 0.000 2.737 840 T HA -0.164 4.185 4.350 -0.001 0.000 0.265 840 T C 1.641 176.255 174.700 -0.144 0.000 1.038 840 T CA 1.017 63.020 62.100 -0.163 0.000 1.144 840 T CB -0.357 68.347 68.868 -0.274 0.000 0.866 840 T HN 0.662 nan 8.240 nan 0.000 0.434 841 W N 2.600 123.673 121.300 -0.379 0.000 2.318 841 W HA -0.177 4.483 4.660 -0.001 0.000 0.313 841 W C 1.754 178.175 176.519 -0.164 0.000 1.221 841 W CA 1.523 58.678 57.345 -0.316 0.000 1.266 841 W CB -0.264 28.979 29.460 -0.362 0.000 1.150 841 W HN 0.292 nan 8.180 nan 0.000 0.496 842 K N -0.432 120.050 120.400 0.136 0.000 2.217 842 K HA -0.170 4.149 4.320 -0.001 0.000 0.202 842 K C 1.580 178.170 176.600 -0.016 0.000 1.051 842 K CA 1.614 57.948 56.287 0.079 0.000 0.952 842 K CB -0.424 32.122 32.500 0.077 0.000 0.736 842 K HN 0.022 nan 8.250 nan 0.000 0.453 843 D N 0.831 121.202 120.400 -0.047 0.000 2.123 843 D HA -0.041 4.598 4.640 -0.001 0.000 0.200 843 D C 0.237 176.485 176.300 -0.088 0.000 0.976 843 D CA 0.461 54.425 54.000 -0.060 0.000 0.831 843 D CB 0.184 40.948 40.800 -0.061 0.000 0.974 843 D HN 0.006 nan 8.370 nan 0.000 0.469 844 I N 1.756 122.241 120.570 -0.141 0.000 2.618 844 I HA 0.081 4.251 4.170 -0.001 0.000 0.284 844 I C -1.971 174.046 176.117 -0.166 0.000 1.146 844 I CA -1.678 59.521 61.300 -0.168 0.000 1.425 844 I CB 0.656 38.505 38.000 -0.251 0.000 1.383 844 I HN -0.047 nan 8.210 nan 0.000 0.562 845 P HA -0.035 nan 4.420 nan 0.000 0.263 845 P C 0.077 177.303 177.300 -0.123 0.000 1.175 845 P CA 0.214 63.257 63.100 -0.096 0.000 0.761 845 P CB 0.377 32.035 31.700 -0.070 0.000 0.794 846 N N 2.549 121.193 118.700 -0.093 0.000 2.289 846 N HA -0.166 4.573 4.740 -0.001 0.000 0.184 846 N C 1.364 176.823 175.510 -0.085 0.000 1.016 846 N CA 1.086 54.082 53.050 -0.091 0.000 0.872 846 N CB -0.393 38.071 38.487 -0.039 0.000 0.973 846 N HN 0.641 nan 8.380 nan 0.000 0.433 847 E N -0.090 120.068 120.200 -0.069 0.000 2.478 847 E HA -0.048 4.301 4.350 -0.001 0.000 0.198 847 E C 0.512 177.070 176.600 -0.069 0.000 1.046 847 E CA 0.667 57.031 56.400 -0.060 0.000 0.870 847 E CB -0.118 29.555 29.700 -0.044 0.000 0.818 847 E HN 0.160 nan 8.360 nan 0.000 0.527 848 N N 1.203 119.848 118.700 -0.092 0.000 2.424 848 N HA -0.029 4.710 4.740 -0.001 0.000 0.178 848 N C -0.051 175.393 175.510 -0.111 0.000 1.060 848 N CA 0.307 53.303 53.050 -0.090 0.000 0.901 848 N CB 0.193 38.619 38.487 -0.103 0.000 0.979 848 N HN 0.356 nan 8.380 nan 0.000 0.451 849 E N 0.919 121.030 120.200 -0.148 0.000 2.366 849 E HA 0.126 4.475 4.350 -0.001 0.000 0.266 849 E C -0.821 175.720 176.600 -0.098 0.000 1.015 849 E CA 0.072 56.384 56.400 -0.146 0.000 0.906 849 E CB 0.339 29.952 29.700 -0.144 0.000 0.979 849 E HN 0.114 nan 8.360 nan 0.000 0.443 850 L N 4.023 125.198 121.223 -0.080 0.000 2.381 850 L HA 0.350 4.689 4.340 -0.001 0.000 0.268 850 L C -0.725 175.949 176.870 -0.326 0.000 0.997 850 L CA -0.930 53.787 54.840 -0.205 0.000 0.818 850 L CB 2.098 44.065 42.059 -0.154 0.000 1.310 850 L HN 0.536 nan 8.230 nan 0.000 0.416 851 Q N 2.042 121.500 119.800 -0.570 0.000 2.309 851 Q HA 0.728 5.067 4.340 -0.001 0.000 0.264 851 Q C -1.564 173.860 176.000 -0.960 0.000 1.008 851 Q CA -0.108 55.390 55.803 -0.509 0.000 0.853 851 Q CB 2.291 30.877 28.738 -0.255 0.000 1.314 851 Q HN 0.274 nan 8.270 nan 0.000 0.448 852 F N 0.014 119.834 119.950 -0.216 0.000 2.599 852 F HA 0.433 4.959 4.527 -0.001 0.000 0.311 852 F C -0.244 175.401 175.800 -0.259 0.000 1.076 852 F CA -1.101 56.651 58.000 -0.413 0.000 0.937 852 F CB 1.789 40.317 39.000 -0.787 0.000 1.282 852 F HN 0.160 nan 8.300 nan 0.000 0.460 853 Q N 2.503 122.253 119.800 -0.083 0.000 2.325 853 Q HA 0.480 4.820 4.340 -0.001 0.000 0.262 853 Q C -0.694 175.408 176.000 0.170 0.000 0.968 853 Q CA -0.309 55.513 55.803 0.032 0.000 0.877 853 Q CB 2.506 31.245 28.738 0.002 0.000 1.253 853 Q HN 0.624 nan 8.270 nan 0.000 0.448 854 I N 2.982 123.667 120.570 0.191 0.000 2.291 854 I HA 0.152 4.322 4.170 -0.001 0.000 0.292 854 I C 0.338 176.454 176.117 -0.003 0.000 1.064 854 I CA -0.155 61.251 61.300 0.177 0.000 1.269 854 I CB 0.510 38.607 38.000 0.163 0.000 1.418 854 I HN 0.147 nan 8.210 nan 0.000 0.485 855 K N 5.077 125.482 120.400 0.009 0.000 2.205 855 K HA 0.219 4.538 4.320 -0.001 0.000 0.279 855 K C 0.158 176.683 176.600 -0.126 0.000 1.027 855 K CA -0.406 55.852 56.287 -0.048 0.000 0.932 855 K CB 0.648 33.153 32.500 0.008 0.000 1.032 855 K HN 0.348 nan 8.250 nan 0.000 0.466 856 E N 0.964 121.053 120.200 -0.186 0.000 2.260 856 E HA -0.206 4.143 4.350 -0.001 0.000 0.204 856 E C -1.737 174.607 176.600 -0.426 0.000 1.319 856 E CA 0.180 56.440 56.400 -0.233 0.000 0.679 856 E CB -1.192 28.472 29.700 -0.059 0.000 1.158 856 E HN 0.597 nan 8.360 nan 0.000 0.376 857 C N 2.703 121.556 119.300 -0.745 0.000 2.507 857 C HA 0.677 5.136 4.460 -0.001 0.000 0.319 857 C C 0.413 174.844 174.990 -0.932 0.000 1.208 857 C CA -0.457 58.108 59.018 -0.755 0.000 1.619 857 C CB 1.149 28.357 27.740 -0.887 0.000 2.230 857 C HN 0.617 nan 8.230 nan 0.000 0.492 858 H N 4.256 123.242 119.070 -0.140 0.000 3.007 858 H HA 0.241 4.796 4.556 -0.001 0.000 0.251 858 H C -0.420 174.963 175.328 0.092 0.000 1.188 858 H CA 0.058 56.112 56.048 0.010 0.000 1.017 858 H CB 0.126 29.887 29.762 -0.002 0.000 1.805 858 H HN 0.477 nan 8.280 nan 0.000 0.659 859 L N 1.148 122.486 121.223 0.192 0.000 2.418 859 L HA 0.206 4.546 4.340 -0.001 0.000 0.265 859 L C 0.832 177.829 176.870 0.212 0.000 1.143 859 L CA -0.324 54.621 54.840 0.174 0.000 0.809 859 L CB 0.896 43.033 42.059 0.130 0.000 1.124 859 L HN 0.056 nan 8.230 nan 0.000 0.456 860 N N 0.125 118.898 118.700 0.123 0.000 2.444 860 N HA 0.155 4.895 4.740 -0.001 0.000 0.255 860 N C 0.882 176.417 175.510 0.043 0.000 1.255 860 N CA 0.176 53.271 53.050 0.075 0.000 0.933 860 N CB 1.173 39.688 38.487 0.048 0.000 1.143 860 N HN 0.794 nan 8.380 nan 0.000 0.453 861 A N 1.163 123.977 122.820 -0.011 0.000 1.940 861 A HA -0.252 4.067 4.320 -0.001 0.000 0.219 861 A C 1.687 179.263 177.584 -0.012 0.000 1.176 861 A CA 2.046 54.059 52.037 -0.040 0.000 0.631 861 A CB -0.530 18.427 19.000 -0.071 0.000 0.814 861 A HN 0.923 nan 8.150 nan 0.000 0.446 862 D N -1.019 119.380 120.400 -0.002 0.000 2.117 862 D HA -0.119 4.520 4.640 -0.001 0.000 0.198 862 D C 1.649 177.953 176.300 0.007 0.000 0.982 862 D CA 1.935 55.937 54.000 0.002 0.000 0.828 862 D CB -1.214 39.589 40.800 0.005 0.000 0.967 862 D HN 0.298 nan 8.370 nan 0.000 0.464 863 T N 0.406 114.971 114.554 0.017 0.000 2.777 863 T HA -0.045 4.304 4.350 -0.001 0.000 0.266 863 T C 2.213 176.921 174.700 0.012 0.000 1.040 863 T CA 1.161 63.272 62.100 0.018 0.000 1.141 863 T CB -0.300 68.588 68.868 0.033 0.000 0.868 863 T HN 0.020 nan 8.240 nan 0.000 0.444 864 V N 1.581 121.513 119.914 0.029 0.000 2.287 864 V HA -0.205 3.915 4.120 -0.001 0.000 0.248 864 V C 2.712 178.793 176.094 -0.022 0.000 1.053 864 V CA 1.976 64.291 62.300 0.024 0.000 1.027 864 V CB -0.852 31.018 31.823 0.077 0.000 0.646 864 V HN 0.436 nan 8.190 nan 0.000 0.447 865 S N 0.541 116.233 115.700 -0.014 0.000 2.370 865 S HA -0.208 4.261 4.470 -0.001 0.000 0.226 865 S C 2.237 176.817 174.600 -0.033 0.000 1.033 865 S CA 1.778 59.965 58.200 -0.022 0.000 1.011 865 S CB -0.396 62.799 63.200 -0.008 0.000 0.852 865 S HN 0.847 nan 8.310 nan 0.000 0.457 866 S N 1.806 117.493 115.700 -0.022 0.000 2.368 866 S HA -0.027 4.442 4.470 -0.001 0.000 0.224 866 S C 1.703 176.278 174.600 -0.042 0.000 1.029 866 S CA 0.812 58.999 58.200 -0.022 0.000 0.988 866 S CB -0.359 62.836 63.200 -0.007 0.000 0.838 866 S HN 0.408 nan 8.310 nan 0.000 0.462 867 K N 0.978 121.348 120.400 -0.049 0.000 2.057 867 K HA 0.106 4.425 4.320 -0.001 0.000 0.207 867 K C 2.177 178.715 176.600 -0.104 0.000 1.049 867 K CA 1.343 57.592 56.287 -0.064 0.000 0.931 867 K CB -0.470 31.988 32.500 -0.070 0.000 0.714 867 K HN 0.359 nan 8.250 nan 0.000 0.440 868 L N 0.999 122.138 121.223 -0.140 0.000 2.056 868 L HA -0.185 4.154 4.340 -0.001 0.000 0.207 868 L C 2.827 179.579 176.870 -0.196 0.000 1.078 868 L CA 1.029 55.752 54.840 -0.195 0.000 0.749 868 L CB -0.358 41.559 42.059 -0.236 0.000 0.901 868 L HN 0.279 nan 8.230 nan 0.000 0.433 869 Q N 0.399 120.094 119.800 -0.176 0.000 2.170 869 Q HA -0.202 4.137 4.340 -0.001 0.000 0.203 869 Q C 1.651 177.539 176.000 -0.188 0.000 0.976 869 Q CA 1.278 56.940 55.803 -0.234 0.000 0.858 869 Q CB -0.105 28.575 28.738 -0.097 0.000 0.907 869 Q HN 0.508 nan 8.270 nan 0.000 0.433 870 N N 0.906 119.542 118.700 -0.107 0.000 2.520 870 N HA -0.067 4.672 4.740 -0.001 0.000 0.185 870 N C 0.455 175.918 175.510 -0.077 0.000 1.068 870 N CA 0.635 53.647 53.050 -0.064 0.000 0.911 870 N CB -0.026 38.443 38.487 -0.030 0.000 0.961 870 N HN 0.316 nan 8.380 nan 0.000 0.446 871 N N 0.771 119.405 118.700 -0.110 0.000 2.235 871 N HA 0.066 4.805 4.740 -0.001 0.000 0.231 871 N C -0.648 174.827 175.510 -0.058 0.000 1.177 871 N CA -0.112 52.895 53.050 -0.072 0.000 0.874 871 N CB 0.454 38.932 38.487 -0.015 0.000 1.097 871 N HN -0.025 nan 8.380 nan 0.000 0.518 872 N N 0.291 118.845 118.700 -0.242 0.000 2.754 872 N HA -0.131 4.608 4.740 -0.001 0.000 0.248 872 N C -1.059 174.160 175.510 -0.484 0.000 1.093 872 N CA 0.477 53.282 53.050 -0.408 0.000 0.699 872 N CB -1.487 36.962 38.487 -0.064 0.000 1.016 872 N HN 0.028 nan 8.380 nan 0.000 0.552 873 V N 1.419 121.039 119.914 -0.490 0.000 2.357 873 V HA 0.374 4.493 4.120 -0.001 0.000 0.284 873 V C -0.185 175.701 176.094 -0.347 0.000 1.018 873 V CA -0.633 61.488 62.300 -0.299 0.000 0.841 873 V CB 0.815 32.544 31.823 -0.157 0.000 0.991 873 V HN 0.082 nan 8.190 nan 0.000 0.437 874 Y N 1.829 122.165 120.300 0.060 0.000 2.341 874 Y HA 0.440 4.989 4.550 -0.001 0.000 0.337 874 Y C 1.003 176.932 175.900 0.047 0.000 1.014 874 Y CA -0.601 57.534 58.100 0.058 0.000 1.111 874 Y CB 1.721 40.230 38.460 0.083 0.000 1.194 874 Y HN 0.494 nan 8.280 nan 0.000 0.462 875 T N 5.236 119.882 114.554 0.153 0.000 2.737 875 T HA 0.169 4.519 4.350 -0.001 0.000 0.296 875 T C 1.147 175.872 174.700 0.042 0.000 0.922 875 T CA -0.214 61.928 62.100 0.069 0.000 1.079 875 T CB 0.352 69.239 68.868 0.031 0.000 0.892 875 T HN 0.447 nan 8.240 nan 0.000 0.514 876 I N 1.784 122.328 120.570 -0.043 0.000 2.585 876 I HA 0.326 4.495 4.170 -0.001 0.000 0.254 876 I C 1.268 177.311 176.117 -0.124 0.000 1.129 876 I CA 0.343 61.570 61.300 -0.121 0.000 1.455 876 I CB -1.061 36.732 38.000 -0.344 0.000 1.111 876 I HN 0.604 nan 8.210 nan 0.000 0.433 877 A N 0.801 123.559 122.820 -0.104 0.000 2.604 877 A HA 0.626 4.945 4.320 -0.001 0.000 0.295 877 A C -0.629 176.973 177.584 0.031 0.000 1.067 877 A CA -0.650 51.359 52.037 -0.046 0.000 0.683 877 A CB 1.906 20.849 19.000 -0.095 0.000 1.281 877 A HN 0.083 nan 8.150 nan 0.000 0.407 878 K N 1.111 121.523 120.400 0.020 0.000 2.426 878 K HA 0.693 5.012 4.320 -0.001 0.000 0.254 878 K C -1.103 175.512 176.600 0.024 0.000 0.936 878 K CA -0.660 55.633 56.287 0.009 0.000 0.801 878 K CB 1.518 34.006 32.500 -0.020 0.000 1.139 878 K HN 0.599 nan 8.250 nan 0.000 0.424 879 R N 2.645 123.169 120.500 0.041 0.000 2.494 879 R HA 0.371 4.711 4.340 -0.001 0.000 0.305 879 R C -1.125 175.175 176.300 -0.000 0.000 0.959 879 R CA -0.607 55.516 56.100 0.039 0.000 0.864 879 R CB 1.042 31.410 30.300 0.113 0.000 1.159 879 R HN 0.700 nan 8.270 nan 0.000 0.446 880 N N 2.992 121.688 118.700 -0.007 0.000 2.422 880 N HA 0.330 5.069 4.740 -0.001 0.000 0.266 880 N C -1.186 174.318 175.510 -0.010 0.000 1.007 880 N CA -0.313 52.728 53.050 -0.015 0.000 0.941 880 N CB 2.093 40.571 38.487 -0.014 0.000 1.115 880 N HN 0.163 nan 8.380 nan 0.000 0.492 881 V N 1.823 121.729 119.914 -0.013 0.000 2.498 881 V HA 0.150 4.269 4.120 -0.001 0.000 0.283 881 V C 0.008 176.096 176.094 -0.009 0.000 1.015 881 V CA -0.752 61.543 62.300 -0.008 0.000 0.867 881 V CB 0.909 32.731 31.823 -0.002 0.000 1.025 881 V HN 0.729 nan 8.190 nan 0.000 0.441 882 E N 3.311 123.507 120.200 -0.006 0.000 2.297 882 E HA -0.290 4.059 4.350 -0.001 0.000 0.228 882 E C 1.339 177.936 176.600 -0.006 0.000 1.213 882 E CA 0.718 57.115 56.400 -0.004 0.000 0.712 882 E CB -1.201 28.498 29.700 -0.002 0.000 1.202 882 E HN 1.560 nan 8.360 nan 0.000 0.376 883 G N -0.320 108.475 108.800 -0.008 0.000 2.234 883 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.260 883 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.260 883 G C 0.234 175.123 174.900 -0.019 0.000 0.987 883 G CA 0.598 45.693 45.100 -0.009 0.000 0.625 883 G HN 0.376 nan 8.290 nan 0.000 0.532 884 Q N 0.964 120.750 119.800 -0.025 0.000 2.293 884 Q HA 0.447 4.786 4.340 -0.001 0.000 0.251 884 Q C -0.936 175.026 176.000 -0.063 0.000 0.930 884 Q CA -0.159 55.617 55.803 -0.045 0.000 0.893 884 Q CB 0.885 29.600 28.738 -0.039 0.000 1.215 884 Q HN 0.307 nan 8.270 nan 0.000 0.425 885 D N 2.726 123.065 120.400 -0.103 0.000 2.303 885 D HA 0.285 4.924 4.640 -0.001 0.000 0.236 885 D C -0.556 175.647 176.300 -0.161 0.000 1.068 885 D CA -0.253 53.677 54.000 -0.116 0.000 0.830 885 D CB 1.166 41.888 40.800 -0.130 0.000 1.109 885 D HN 0.272 nan 8.370 nan 0.000 0.496 886 M N 3.213 122.722 119.600 -0.151 0.000 2.072 886 M HA 0.362 4.842 4.480 -0.001 0.000 0.331 886 M C -0.416 175.670 176.300 -0.357 0.000 1.004 886 M CA -0.509 54.631 55.300 -0.265 0.000 0.952 886 M CB 1.025 33.506 32.600 -0.198 0.000 1.511 886 M HN 0.117 nan 8.290 nan 0.000 0.422 887 L N 3.503 124.485 121.223 -0.403 0.000 2.307 887 L HA 0.511 4.850 4.340 -0.001 0.000 0.282 887 L C -1.049 175.496 176.870 -0.541 0.000 1.051 887 L CA -0.792 53.856 54.840 -0.320 0.000 0.804 887 L CB 0.743 42.710 42.059 -0.153 0.000 1.197 887 L HN 0.479 nan 8.230 nan 0.000 0.431 888 Y N 1.641 121.855 120.300 -0.144 0.000 2.334 888 Y HA 0.458 5.007 4.550 -0.001 0.000 0.336 888 Y C -0.099 175.660 175.900 -0.236 0.000 0.960 888 Y CA -0.501 57.445 58.100 -0.257 0.000 1.164 888 Y CB 1.668 39.805 38.460 -0.538 0.000 1.155 888 Y HN 0.530 nan 8.280 nan 0.000 0.478 889 Q N 1.553 121.414 119.800 0.102 0.000 2.423 889 Q HA 0.737 5.076 4.340 -0.001 0.000 0.278 889 Q C -1.128 175.126 176.000 0.423 0.000 1.097 889 Q CA -1.221 54.696 55.803 0.190 0.000 0.809 889 Q CB 2.725 31.586 28.738 0.206 0.000 1.391 889 Q HN 0.659 nan 8.270 nan 0.000 0.428 890 S N 1.544 117.485 115.700 0.402 0.000 2.548 890 S HA 0.875 5.344 4.470 -0.001 0.000 0.286 890 S C -0.987 173.860 174.600 0.413 0.000 1.098 890 S CA -0.763 57.744 58.200 0.511 0.000 0.930 890 S CB 1.360 64.921 63.200 0.602 0.000 1.070 890 S HN 0.531 nan 8.310 nan 0.000 0.480 891 L N -0.947 120.471 121.223 0.326 0.000 2.479 891 L HA 0.773 5.112 4.340 -0.001 0.000 0.255 891 L C -1.073 175.763 176.870 -0.057 0.000 1.026 891 L CA -0.864 54.000 54.840 0.040 0.000 0.842 891 L CB 0.850 42.661 42.059 -0.413 0.000 1.444 891 L HN 1.065 nan 8.230 nan 0.000 0.409 892 K N 1.401 121.628 120.400 -0.289 0.000 2.501 892 K HA 0.727 5.046 4.320 -0.001 0.000 0.252 892 K C -1.501 174.945 176.600 -0.256 0.000 0.934 892 K CA -0.658 55.317 56.287 -0.520 0.000 0.797 892 K CB 2.444 34.270 32.500 -1.123 0.000 1.270 892 K HN 0.789 nan 8.250 nan 0.000 0.431 893 L N 2.524 123.645 121.223 -0.170 0.000 2.421 893 L HA 0.252 4.591 4.340 -0.001 0.000 0.263 893 L C 1.891 178.744 176.870 -0.028 0.000 1.122 893 L CA -0.548 54.278 54.840 -0.023 0.000 0.804 893 L CB 1.255 43.342 42.059 0.047 0.000 1.150 893 L HN 0.916 nan 8.230 nan 0.000 0.457 894 T N -2.274 112.291 114.554 0.019 0.000 2.869 894 T HA -0.178 4.172 4.350 -0.001 0.000 0.270 894 T C 1.160 175.892 174.700 0.053 0.000 1.082 894 T CA 1.485 63.605 62.100 0.033 0.000 1.123 894 T CB -0.563 68.333 68.868 0.047 0.000 0.856 894 T HN 0.754 nan 8.240 nan 0.000 0.499 895 N N 1.352 120.114 118.700 0.102 0.000 2.322 895 N HA 0.248 4.987 4.740 -0.001 0.000 0.194 895 N C 1.451 176.982 175.510 0.036 0.000 1.126 895 N CA 0.556 53.663 53.050 0.095 0.000 0.845 895 N CB -0.277 38.303 38.487 0.156 0.000 0.976 895 N HN 0.628 nan 8.380 nan 0.000 0.475 896 G N 0.019 108.805 108.800 -0.024 0.000 2.175 896 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.244 896 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.244 896 G C -0.167 174.657 174.900 -0.126 0.000 0.982 896 G CA 0.052 45.101 45.100 -0.084 0.000 0.641 896 G HN 0.370 nan 8.290 nan 0.000 0.527 897 I N 0.687 121.223 120.570 -0.057 0.000 2.416 897 I HA 0.333 4.502 4.170 -0.001 0.000 0.288 897 I C 0.525 176.606 176.117 -0.060 0.000 1.051 897 I CA -0.533 60.778 61.300 0.018 0.000 1.375 897 I CB 0.419 38.477 38.000 0.097 0.000 1.407 897 I HN 0.148 nan 8.210 nan 0.000 0.516 898 W N 7.039 128.364 121.300 0.042 0.000 2.316 898 W HA 0.497 5.157 4.660 -0.001 0.000 0.321 898 W C -0.455 176.077 176.519 0.022 0.000 1.203 898 W CA -0.282 57.083 57.345 0.033 0.000 1.214 898 W CB 0.853 30.330 29.460 0.028 0.000 1.169 898 W HN 0.205 nan 8.180 nan 0.000 0.561 899 I N 4.027 124.778 120.570 0.302 0.000 2.436 899 I HA 0.311 4.480 4.170 -0.001 0.000 0.289 899 I C -0.468 175.817 176.117 0.281 0.000 1.010 899 I CA -0.561 60.861 61.300 0.203 0.000 1.098 899 I CB 0.951 39.013 38.000 0.104 0.000 1.266 899 I HN 0.067 nan 8.210 nan 0.000 0.434 900 L N 5.427 126.796 121.223 0.243 0.000 2.325 900 L HA 0.922 5.262 4.340 -0.001 0.000 0.278 900 L C -0.099 177.090 176.870 0.532 0.000 1.023 900 L CA -0.735 54.349 54.840 0.407 0.000 0.811 900 L CB 1.729 43.890 42.059 0.170 0.000 1.249 900 L HN 0.708 nan 8.230 nan 0.000 0.431 901 A N 2.340 125.575 122.820 0.691 0.000 2.435 901 A HA 0.655 4.974 4.320 -0.001 0.000 0.304 901 A C -1.136 176.731 177.584 0.471 0.000 1.064 901 A CA -0.519 51.831 52.037 0.522 0.000 0.727 901 A CB 2.117 21.317 19.000 0.335 0.000 1.284 901 A HN 0.749 nan 8.150 nan 0.000 0.415 902 E N 1.668 122.048 120.200 0.300 0.000 2.218 902 E HA 0.511 4.860 4.350 -0.001 0.000 0.263 902 E C -2.111 174.440 176.600 -0.080 0.000 0.879 902 E CA -0.583 55.767 56.400 -0.082 0.000 0.762 902 E CB 1.429 31.083 29.700 -0.077 0.000 1.166 902 E HN 0.569 nan 8.360 nan 0.000 0.415 903 L N 4.889 126.008 121.223 -0.173 0.000 2.296 903 L HA 0.468 4.807 4.340 -0.001 0.000 0.286 903 L C -0.691 176.071 176.870 -0.180 0.000 1.023 903 L CA -0.397 54.382 54.840 -0.101 0.000 0.812 903 L CB 1.290 43.344 42.059 -0.008 0.000 1.223 903 L HN 0.558 nan 8.230 nan 0.000 0.421 904 R N 5.674 126.098 120.500 -0.127 0.000 2.294 904 R HA 0.614 4.953 4.340 -0.001 0.000 0.319 904 R C -1.420 174.745 176.300 -0.225 0.000 0.984 904 R CA -0.494 55.514 56.100 -0.152 0.000 0.861 904 R CB 0.808 31.065 30.300 -0.072 0.000 1.104 904 R HN 0.766 nan 8.270 nan 0.000 0.451 905 I N 4.230 124.599 120.570 -0.336 0.000 2.362 905 I HA 0.234 4.404 4.170 -0.001 0.000 0.289 905 I C -0.287 175.726 176.117 -0.174 0.000 0.994 905 I CA -0.585 60.418 61.300 -0.495 0.000 1.158 905 I CB 2.014 39.567 38.000 -0.745 0.000 1.315 905 I HN 0.555 nan 8.210 nan 0.000 0.451 906 Q N 7.245 127.026 119.800 -0.032 0.000 2.306 906 Q HA 0.466 4.805 4.340 -0.001 0.000 0.265 906 Q C -2.434 173.595 176.000 0.047 0.000 1.022 906 Q CA -1.949 53.860 55.803 0.010 0.000 0.853 906 Q CB 2.029 30.787 28.738 0.033 0.000 1.327 906 Q HN 0.299 nan 8.270 nan 0.000 0.449 907 P HA 0.075 nan 4.420 nan 0.000 0.276 907 P C 0.478 177.812 177.300 0.056 0.000 1.235 907 P CA 0.495 63.623 63.100 0.047 0.000 0.772 907 P CB 0.813 32.530 31.700 0.028 0.000 0.871 908 G N 2.093 110.937 108.800 0.073 0.000 2.234 908 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.260 908 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.260 908 G C 0.367 175.312 174.900 0.076 0.000 0.987 908 G CA -0.099 45.042 45.100 0.068 0.000 0.625 908 G HN 0.705 nan 8.290 nan 0.000 0.532 909 N N 1.052 119.804 118.700 0.087 0.000 2.419 909 N HA 0.529 5.268 4.740 -0.001 0.000 0.277 909 N C -0.977 174.591 175.510 0.098 0.000 1.006 909 N CA -1.943 51.157 53.050 0.084 0.000 0.923 909 N CB 2.037 40.573 38.487 0.082 0.000 1.140 909 N HN 0.081 nan 8.380 nan 0.000 0.488 910 P HA 0.120 nan 4.420 nan 0.000 0.245 910 P C -0.718 176.437 177.300 -0.242 0.000 1.206 910 P CA 0.313 63.360 63.100 -0.087 0.000 0.781 910 P CB 0.443 32.152 31.700 0.015 0.000 0.994 911 N N 0.131 118.781 118.700 -0.083 0.000 2.405 911 N HA 0.254 4.993 4.740 -0.001 0.000 0.299 911 N C -0.689 174.905 175.510 0.140 0.000 1.075 911 N CA -0.430 52.572 53.050 -0.080 0.000 0.884 911 N CB 0.655 39.133 38.487 -0.014 0.000 1.194 911 N HN -0.102 nan 8.380 nan 0.000 0.491 912 Y N -0.053 120.240 120.300 -0.013 0.000 2.387 912 Y HA 0.366 4.915 4.550 -0.001 0.000 0.336 912 Y C 0.723 176.627 175.900 0.007 0.000 1.067 912 Y CA -0.913 57.187 58.100 -0.000 0.000 1.114 912 Y CB 0.951 39.423 38.460 0.020 0.000 1.208 912 Y HN 0.234 nan 8.280 nan 0.000 0.458 913 T N 4.933 119.580 114.554 0.156 0.000 2.744 913 T HA 0.373 4.722 4.350 -0.001 0.000 0.291 913 T C -0.691 174.043 174.700 0.057 0.000 0.957 913 T CA -0.414 61.731 62.100 0.075 0.000 1.002 913 T CB 0.342 69.230 68.868 0.035 0.000 0.919 913 T HN 0.340 nan 8.240 nan 0.000 0.468 914 L N 3.877 125.136 121.223 0.060 0.000 2.280 914 L HA 0.570 4.909 4.340 -0.001 0.000 0.287 914 L C -0.308 176.635 176.870 0.121 0.000 1.023 914 L CA 0.017 54.870 54.840 0.022 0.000 0.819 914 L CB 1.265 43.262 42.059 -0.103 0.000 1.212 914 L HN 0.481 nan 8.230 nan 0.000 0.420 915 S N 6.239 122.021 115.700 0.138 0.000 2.433 915 S HA 0.700 5.170 4.470 -0.001 0.000 0.310 915 S C -0.576 174.195 174.600 0.284 0.000 1.097 915 S CA -0.484 57.838 58.200 0.203 0.000 1.103 915 S CB 0.714 64.068 63.200 0.257 0.000 0.992 915 S HN 0.523 nan 8.310 nan 0.000 0.469 916 L N 3.452 124.815 121.223 0.233 0.000 2.346 916 L HA 0.594 4.933 4.340 -0.001 0.000 0.276 916 L C -0.133 176.739 176.870 0.003 0.000 1.006 916 L CA -0.675 54.276 54.840 0.186 0.000 0.817 916 L CB 1.692 43.890 42.059 0.232 0.000 1.272 916 L HN 0.353 nan 8.230 nan 0.000 0.421 917 K N 2.154 122.462 120.400 -0.154 0.000 2.345 917 K HA 0.652 4.971 4.320 -0.001 0.000 0.255 917 K C -1.560 174.946 176.600 -0.156 0.000 0.934 917 K CA -0.449 55.630 56.287 -0.346 0.000 0.801 917 K CB 2.326 34.277 32.500 -0.915 0.000 1.137 917 K HN 0.605 nan 8.250 nan 0.000 0.424 918 C N 2.439 121.682 119.300 -0.094 0.000 2.985 918 C HA 0.367 4.826 4.460 -0.001 0.000 0.332 918 C C 1.069 176.050 174.990 -0.016 0.000 1.164 918 C CA -0.646 58.370 59.018 -0.005 0.000 1.347 918 C CB 1.327 29.106 27.740 0.065 0.000 1.764 918 C HN 1.023 nan 8.230 nan 0.000 0.489 919 R N 2.344 122.852 120.500 0.013 0.000 2.280 919 R HA 0.105 4.444 4.340 -0.001 0.000 0.207 919 R C 0.735 177.049 176.300 0.023 0.000 1.043 919 R CA 1.126 57.231 56.100 0.008 0.000 1.006 919 R CB 0.101 30.416 30.300 0.025 0.000 0.885 919 R HN 0.693 nan 8.270 nan 0.000 0.467 920 A N 1.401 124.250 122.820 0.047 0.000 2.978 920 A HA 0.306 4.625 4.320 -0.001 0.000 0.341 920 A C -2.056 175.576 177.584 0.080 0.000 1.105 920 A CA -1.328 50.743 52.037 0.056 0.000 0.819 920 A CB 0.708 19.746 19.000 0.063 0.000 1.080 920 A HN -0.089 nan 8.150 nan 0.000 0.476 921 P HA -0.197 nan 4.420 nan 0.000 0.222 921 P C 1.162 178.541 177.300 0.131 0.000 1.147 921 P CA 1.152 64.302 63.100 0.082 0.000 0.790 921 P CB 0.213 31.938 31.700 0.041 0.000 0.780 922 E N 0.392 120.670 120.200 0.129 0.000 2.267 922 E HA -0.098 4.251 4.350 -0.001 0.000 0.197 922 E C 1.656 178.439 176.600 0.305 0.000 0.998 922 E CA 1.052 57.561 56.400 0.182 0.000 0.830 922 E CB -1.303 28.480 29.700 0.139 0.000 0.751 922 E HN 0.134 nan 8.360 nan 0.000 0.491 923 V N 1.471 121.552 119.914 0.278 0.000 2.719 923 V HA -0.169 3.950 4.120 -0.001 0.000 0.252 923 V C 2.415 178.726 176.094 0.362 0.000 1.065 923 V CA 1.419 63.944 62.300 0.375 0.000 1.086 923 V CB -0.394 31.602 31.823 0.288 0.000 0.700 923 V HN 0.226 nan 8.190 nan 0.000 0.467 924 S N -0.180 115.666 115.700 0.243 0.000 2.372 924 S HA -0.393 4.076 4.470 -0.001 0.000 0.227 924 S C 1.988 176.573 174.600 -0.025 0.000 1.044 924 S CA 2.203 60.505 58.200 0.170 0.000 1.050 924 S CB -0.423 62.942 63.200 0.275 0.000 0.901 924 S HN 0.699 nan 8.310 nan 0.000 0.447 925 Q N -0.407 119.389 119.800 -0.006 0.000 2.133 925 Q HA -0.221 4.118 4.340 -0.001 0.000 0.208 925 Q C 1.730 177.551 176.000 -0.298 0.000 0.991 925 Q CA 1.864 57.524 55.803 -0.238 0.000 0.867 925 Q CB -0.218 28.337 28.738 -0.305 0.000 0.911 925 Q HN 0.713 nan 8.270 nan 0.000 0.417 926 Y N -0.376 119.947 120.300 0.038 0.000 2.314 926 Y HA -0.149 4.400 4.550 -0.001 0.000 0.293 926 Y C 2.109 178.027 175.900 0.031 0.000 1.129 926 Y CA 0.391 58.513 58.100 0.038 0.000 1.201 926 Y CB -0.001 38.505 38.460 0.078 0.000 0.999 926 Y HN 0.180 nan 8.280 nan 0.000 0.541 927 I N -0.722 119.957 120.570 0.181 0.000 2.202 927 I HA -0.315 3.854 4.170 -0.001 0.000 0.242 927 I C 2.316 178.494 176.117 0.102 0.000 1.091 927 I CA 1.491 62.915 61.300 0.206 0.000 1.368 927 I CB -1.520 36.581 38.000 0.169 0.000 1.058 927 I HN 0.273 nan 8.210 nan 0.000 0.410 928 Y N 2.393 122.534 120.300 -0.266 0.000 2.114 928 Y HA -0.301 4.248 4.550 -0.001 0.000 0.282 928 Y C 2.690 178.510 175.900 -0.133 0.000 1.165 928 Y CA 1.925 59.783 58.100 -0.404 0.000 1.148 928 Y CB -0.728 37.065 38.460 -1.112 0.000 0.972 928 Y HN 0.236 nan 8.280 nan 0.000 0.504 929 Q N -0.703 118.790 119.800 -0.513 0.000 2.061 929 Q HA -0.200 4.139 4.340 -0.001 0.000 0.204 929 Q C 2.417 178.250 176.000 -0.279 0.000 0.984 929 Q CA 2.167 57.681 55.803 -0.482 0.000 0.846 929 Q CB -0.538 28.096 28.738 -0.173 0.000 0.902 929 Q HN 0.476 nan 8.270 nan 0.000 0.421 930 V N -0.365 119.489 119.914 -0.100 0.000 2.951 930 V HA -0.175 3.944 4.120 -0.001 0.000 0.255 930 V C 1.665 177.741 176.094 -0.030 0.000 1.088 930 V CA 0.982 63.256 62.300 -0.043 0.000 1.109 930 V CB -0.321 31.506 31.823 0.005 0.000 0.724 930 V HN 0.393 nan 8.190 nan 0.000 0.471 931 Y N 1.389 121.621 120.300 -0.113 0.000 2.145 931 Y HA -0.234 4.315 4.550 -0.001 0.000 0.286 931 Y C 2.253 178.062 175.900 -0.151 0.000 1.145 931 Y CA 2.495 60.559 58.100 -0.061 0.000 1.148 931 Y CB -0.286 38.167 38.460 -0.010 0.000 0.981 931 Y HN 0.519 nan 8.280 nan 0.000 0.507 932 D N -1.204 119.172 120.400 -0.040 0.000 2.117 932 D HA -0.151 4.488 4.640 -0.001 0.000 0.198 932 D C 2.092 178.272 176.300 -0.200 0.000 0.982 932 D CA 1.707 55.625 54.000 -0.138 0.000 0.828 932 D CB -0.105 40.462 40.800 -0.388 0.000 0.967 932 D HN 0.295 nan 8.370 nan 0.000 0.464 933 S N -0.445 115.092 115.700 -0.272 0.000 2.382 933 S HA -0.094 4.375 4.470 -0.001 0.000 0.228 933 S C 2.088 176.311 174.600 -0.628 0.000 1.027 933 S CA 0.625 58.577 58.200 -0.413 0.000 0.991 933 S CB -0.249 62.692 63.200 -0.432 0.000 0.823 933 S HN 0.348 nan 8.310 nan 0.000 0.469 934 I N 1.242 121.505 120.570 -0.512 0.000 2.226 934 I HA -0.150 4.019 4.170 -0.001 0.000 0.245 934 I C 1.914 177.861 176.117 -0.283 0.000 1.100 934 I CA 1.127 62.164 61.300 -0.439 0.000 1.374 934 I CB -0.249 37.585 38.000 -0.276 0.000 1.057 934 I HN 0.240 nan 8.210 nan 0.000 0.413 935 L N 0.081 121.176 121.223 -0.212 0.000 2.240 935 L HA -0.097 4.242 4.340 -0.001 0.000 0.211 935 L C 1.933 178.736 176.870 -0.111 0.000 1.106 935 L CA 0.984 55.752 54.840 -0.120 0.000 0.793 935 L CB -0.335 41.701 42.059 -0.038 0.000 0.927 935 L HN 0.151 nan 8.230 nan 0.000 0.446 936 K N -0.208 120.102 120.400 -0.149 0.000 2.458 936 K HA 0.123 4.442 4.320 -0.001 0.000 0.194 936 K C -0.002 176.531 176.600 -0.112 0.000 1.024 936 K CA 0.032 56.249 56.287 -0.116 0.000 1.108 936 K CB 0.228 32.661 32.500 -0.112 0.000 0.846 936 K HN 0.345 nan 8.250 nan 0.000 0.518 937 N N 0.000 118.610 118.700 -0.149 0.000 1.763 937 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 937 N CA 0.000 52.997 53.050 -0.088 0.000 0.885 937 N CB 0.000 38.424 38.487 -0.104 0.000 1.341 937 N HN 0.000 nan 8.380 nan 0.000 0.667