REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2iv9_1_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 3.928 3.960 -0.053 0.000 0.244 705 G C 0.000 174.910 174.900 0.017 0.000 0.946 705 G CA 0.000 45.102 45.100 0.004 0.000 0.502 706 G N -0.858 107.959 108.800 0.030 0.000 2.543 706 G HA2 0.520 4.448 3.960 -0.053 0.000 0.290 706 G HA3 0.520 4.448 3.960 -0.053 0.000 0.290 706 G C -0.346 174.600 174.900 0.076 0.000 1.310 706 G CA -0.692 44.444 45.100 0.060 0.000 1.025 706 G HN 1.134 nan 8.290 nan 0.000 0.502 707 Y N 0.067 120.356 120.300 -0.017 0.000 2.632 707 Y HA 0.358 4.875 4.550 -0.055 0.000 0.329 707 Y C -0.268 175.631 175.900 -0.001 0.000 1.174 707 Y CA -0.017 58.071 58.100 -0.020 0.000 1.469 707 Y CB 0.515 38.951 38.460 -0.040 0.000 1.242 707 Y HN 0.163 nan 8.280 nan 0.000 0.540 708 V N 7.064 126.588 119.914 -0.649 0.000 2.487 708 V HA 0.626 4.714 4.120 -0.053 0.000 0.298 708 V C 0.076 175.641 176.094 -0.882 0.000 1.028 708 V CA -0.864 61.076 62.300 -0.599 0.000 0.860 708 V CB 0.995 32.670 31.823 -0.247 0.000 0.991 708 V HN 1.053 nan 8.190 nan 0.000 0.427 709 A N 6.934 129.309 122.820 -0.743 0.000 2.445 709 A HA 0.625 4.913 4.320 -0.053 0.000 0.242 709 A C -2.290 175.184 177.584 -0.183 0.000 1.075 709 A CA -0.996 50.813 52.037 -0.379 0.000 0.777 709 A CB -0.275 18.716 19.000 -0.014 0.000 1.013 709 A HN 0.680 nan 8.150 nan 0.000 0.493 710 P HA 0.028 nan 4.420 nan 0.000 0.266 710 P C -0.273 176.964 177.300 -0.106 0.000 1.193 710 P CA 0.182 63.230 63.100 -0.086 0.000 0.770 710 P CB 0.370 32.046 31.700 -0.039 0.000 0.836 711 K N 1.389 121.692 120.400 -0.162 0.000 2.469 711 K HA 0.371 4.659 4.320 -0.053 0.000 0.274 711 K C 0.089 176.546 176.600 -0.238 0.000 0.983 711 K CA 0.224 56.353 56.287 -0.263 0.000 0.974 711 K CB 0.280 32.601 32.500 -0.299 0.000 0.913 711 K HN 0.496 nan 8.250 nan 0.000 0.493 712 A N 1.893 124.498 122.820 -0.359 0.000 2.413 712 A HA 0.401 4.690 4.320 -0.053 0.000 0.307 712 A C -0.732 176.621 177.584 -0.385 0.000 1.087 712 A CA -0.807 51.091 52.037 -0.232 0.000 0.750 712 A CB 1.387 20.383 19.000 -0.007 0.000 1.296 712 A HN 0.408 nan 8.150 nan 0.000 0.423 713 V N 2.683 122.481 119.914 -0.192 0.000 2.352 713 V HA -0.008 4.080 4.120 -0.053 0.000 0.253 713 V C 0.456 176.521 176.094 -0.049 0.000 1.083 713 V CA -0.046 62.142 62.300 -0.187 0.000 0.993 713 V CB -0.784 30.964 31.823 -0.126 0.000 1.111 713 V HN 0.963 nan 8.190 nan 0.000 0.490 714 W N 3.612 124.769 121.300 -0.238 0.000 2.436 714 W HA 0.162 4.804 4.660 -0.031 0.000 0.284 714 W C 0.469 176.714 176.519 -0.457 0.000 1.225 714 W CA 0.011 57.179 57.345 -0.295 0.000 1.271 714 W CB 0.012 29.237 29.460 -0.392 0.000 1.114 714 W HN 0.421 nan 8.180 nan 0.000 0.559 715 L N 1.146 122.184 121.223 -0.309 0.000 2.471 715 L HA 0.444 4.752 4.340 -0.053 0.000 0.263 715 L C -2.707 174.020 176.870 -0.239 0.000 0.985 715 L CA -1.878 52.758 54.840 -0.340 0.000 0.868 715 L CB 1.405 43.111 42.059 -0.587 0.000 1.203 715 L HN -0.377 nan 8.230 nan 0.000 0.429 716 P HA 0.257 nan 4.420 nan 0.000 0.275 716 P C 0.230 177.444 177.300 -0.144 0.000 1.228 716 P CA -0.159 62.867 63.100 -0.123 0.000 0.786 716 P CB 1.133 32.791 31.700 -0.069 0.000 0.927 717 A N 2.958 125.698 122.820 -0.132 0.000 1.908 717 A HA -0.182 4.107 4.320 -0.053 0.000 0.218 717 A C 1.852 179.366 177.584 -0.116 0.000 1.181 717 A CA 2.489 54.444 52.037 -0.136 0.000 0.627 717 A CB -1.959 16.983 19.000 -0.097 0.000 0.818 717 A HN 0.512 nan 8.150 nan 0.000 0.445 718 V N -2.780 117.090 119.914 -0.073 0.000 2.867 718 V HA -0.113 3.976 4.120 -0.053 0.000 0.260 718 V C 1.681 177.754 176.094 -0.034 0.000 1.099 718 V CA 2.334 64.608 62.300 -0.043 0.000 1.122 718 V CB -0.778 31.032 31.823 -0.023 0.000 0.708 718 V HN 0.473 nan 8.190 nan 0.000 0.490 719 K N 0.643 121.009 120.400 -0.056 0.000 2.367 719 K HA 0.550 4.838 4.320 -0.053 0.000 0.194 719 K C 1.260 177.818 176.600 -0.069 0.000 1.027 719 K CA 0.683 56.958 56.287 -0.020 0.000 1.075 719 K CB 0.563 33.068 32.500 0.007 0.000 0.845 719 K HN 0.539 nan 8.250 nan 0.000 0.529 720 A N 0.887 123.553 122.820 -0.257 0.000 2.585 720 A HA 0.212 4.501 4.320 -0.053 0.000 0.281 720 A C -0.667 176.538 177.584 -0.633 0.000 0.945 720 A CA -0.426 51.147 52.037 -0.773 0.000 1.031 720 A CB -0.128 18.245 19.000 -1.045 0.000 1.221 720 A HN 0.189 nan 8.150 nan 0.000 0.496 721 K N -0.658 119.633 120.400 -0.181 0.000 3.148 721 K HA -0.243 4.045 4.320 -0.053 0.000 0.267 721 K C 1.068 177.629 176.600 -0.065 0.000 0.996 721 K CA 0.818 57.084 56.287 -0.034 0.000 0.737 721 K CB -1.849 30.729 32.500 0.130 0.000 1.308 721 K HN 1.816 nan 8.250 nan 0.000 0.470 722 G N -0.593 108.148 108.800 -0.100 0.000 2.258 722 G HA2 -0.303 3.625 3.960 -0.053 0.000 0.233 722 G HA3 -0.303 3.625 3.960 -0.053 0.000 0.233 722 G C -0.060 174.784 174.900 -0.093 0.000 1.006 722 G CA -0.008 45.052 45.100 -0.066 0.000 0.620 722 G HN 0.297 nan 8.290 nan 0.000 0.511 723 L N 2.055 123.170 121.223 -0.180 0.000 2.369 723 L HA 0.712 5.020 4.340 -0.053 0.000 0.279 723 L C 0.235 176.961 176.870 -0.240 0.000 1.108 723 L CA -0.210 54.524 54.840 -0.177 0.000 0.852 723 L CB 0.892 42.812 42.059 -0.231 0.000 1.169 723 L HN 0.354 nan 8.230 nan 0.000 0.452 724 E N 5.169 125.254 120.200 -0.192 0.000 2.187 724 E HA 0.561 4.879 4.350 -0.053 0.000 0.268 724 E C -1.359 175.048 176.600 -0.320 0.000 0.896 724 E CA -0.513 55.748 56.400 -0.232 0.000 0.766 724 E CB 1.091 30.694 29.700 -0.163 0.000 1.142 724 E HN 0.657 nan 8.360 nan 0.000 0.408 725 I N 3.164 123.490 120.570 -0.408 0.000 2.439 725 I HA 0.273 4.411 4.170 -0.053 0.000 0.285 725 I C -0.424 175.427 176.117 -0.444 0.000 1.021 725 I CA -0.653 60.338 61.300 -0.516 0.000 1.091 725 I CB 2.024 39.609 38.000 -0.691 0.000 1.242 725 I HN 0.381 nan 8.210 nan 0.000 0.439 726 S N 3.314 118.759 115.700 -0.427 0.000 2.565 726 S HA 0.886 5.325 4.470 -0.053 0.000 0.290 726 S C 0.001 174.150 174.600 -0.752 0.000 1.150 726 S CA -0.535 57.350 58.200 -0.526 0.000 1.058 726 S CB 1.937 64.924 63.200 -0.354 0.000 1.032 726 S HN 0.850 nan 8.310 nan 0.000 0.510 727 G N 0.376 108.430 108.800 -1.244 0.000 2.698 727 G HA2 0.629 4.558 3.960 -0.053 0.000 0.293 727 G HA3 0.629 4.558 3.960 -0.053 0.000 0.293 727 G C -1.151 173.011 174.900 -1.230 0.000 1.437 727 G CA -0.383 43.745 45.100 -1.620 0.000 0.852 727 G HN 0.699 nan 8.290 nan 0.000 0.499 728 T N -1.090 113.083 114.554 -0.636 0.000 2.731 728 T HA 0.741 5.060 4.350 -0.053 0.000 0.300 728 T C -1.865 172.766 174.700 -0.115 0.000 1.283 728 T CA -0.494 61.521 62.100 -0.143 0.000 1.005 728 T CB 1.190 69.994 68.868 -0.106 0.000 1.420 728 T HN 0.356 nan 8.240 nan 0.000 0.503 729 F N 1.558 121.619 119.950 0.186 0.000 2.520 729 F HA 0.639 5.135 4.527 -0.052 0.000 0.322 729 F C 0.749 176.610 175.800 0.101 0.000 1.103 729 F CA -0.476 57.631 58.000 0.178 0.000 0.926 729 F CB 2.477 41.569 39.000 0.153 0.000 1.154 729 F HN 0.643 nan 8.300 nan 0.000 0.453 730 T N -1.228 113.521 114.554 0.325 0.000 2.916 730 T HA 0.511 4.829 4.350 -0.053 0.000 0.292 730 T C -1.674 173.245 174.700 0.366 0.000 1.055 730 T CA -0.715 61.539 62.100 0.256 0.000 1.009 730 T CB 1.813 70.785 68.868 0.174 0.000 1.118 730 T HN 0.650 nan 8.240 nan 0.000 0.497 731 H N 0.686 119.857 119.070 0.169 0.000 2.991 731 H HA 0.644 5.170 4.556 -0.050 0.000 0.304 731 H C -1.039 174.392 175.328 0.172 0.000 1.040 731 H CA -0.677 55.468 56.048 0.160 0.000 1.410 731 H CB 0.676 30.481 29.762 0.072 0.000 1.529 731 H HN 0.591 nan 8.280 nan 0.000 0.509 732 R N 2.925 123.523 120.500 0.163 0.000 2.480 732 R HA 0.484 4.792 4.340 -0.053 0.000 0.306 732 R C -0.338 176.015 176.300 0.089 0.000 0.958 732 R CA 0.230 56.382 56.100 0.088 0.000 0.861 732 R CB 1.645 32.031 30.300 0.144 0.000 1.171 732 R HN 0.849 nan 8.270 nan 0.000 0.445 733 Q N 1.679 121.471 119.800 -0.014 0.000 2.426 733 Q HA -0.169 4.139 4.340 -0.053 0.000 0.359 733 Q C 0.915 176.983 176.000 0.114 0.000 1.381 733 Q CA 1.629 57.459 55.803 0.045 0.000 1.060 733 Q CB -2.638 26.160 28.738 0.099 0.000 1.253 733 Q HN 1.458 nan 8.270 nan 0.000 0.363 734 G N -0.833 107.918 108.800 -0.082 0.000 2.175 734 G HA2 -0.265 3.663 3.960 -0.053 0.000 0.265 734 G HA3 -0.265 3.663 3.960 -0.053 0.000 0.265 734 G C 0.078 174.962 174.900 -0.027 0.000 0.979 734 G CA 0.651 45.749 45.100 -0.003 0.000 0.663 734 G HN 1.596 nan 8.290 nan 0.000 0.533 735 H N -0.752 118.373 119.070 0.092 0.000 2.495 735 H HA 0.521 5.045 4.556 -0.053 0.000 0.348 735 H C 0.161 175.515 175.328 0.043 0.000 1.113 735 H CA -0.663 55.385 56.048 -0.000 0.000 1.195 735 H CB 1.602 31.282 29.762 -0.137 0.000 1.521 735 H HN 0.166 nan 8.280 nan 0.000 0.509 736 I N 3.438 124.000 120.570 -0.014 0.000 2.353 736 I HA 0.181 4.319 4.170 -0.053 0.000 0.293 736 I C -0.759 175.245 176.117 -0.188 0.000 0.992 736 I CA -0.386 60.937 61.300 0.038 0.000 1.268 736 I CB 0.538 38.554 38.000 0.026 0.000 1.387 736 I HN 0.359 nan 8.210 nan 0.000 0.478 737 Y N 5.133 125.578 120.300 0.243 0.000 2.462 737 Y HA 0.464 4.982 4.550 -0.052 0.000 0.346 737 Y C -0.009 176.022 175.900 0.218 0.000 0.976 737 Y CA -0.891 57.327 58.100 0.196 0.000 1.044 737 Y CB 2.011 40.544 38.460 0.120 0.000 1.230 737 Y HN 0.458 nan 8.280 nan 0.000 0.455 738 M N 4.039 123.835 119.600 0.327 0.000 2.077 738 M HA 0.293 4.742 4.480 -0.053 0.000 0.348 738 M C -1.034 175.326 176.300 0.101 0.000 1.252 738 M CA -0.143 55.228 55.300 0.118 0.000 1.096 738 M CB 0.332 33.073 32.600 0.235 0.000 1.568 738 M HN 0.590 nan 8.290 nan 0.000 0.456 739 E N 7.060 127.251 120.200 -0.015 0.000 2.046 739 E HA 0.363 4.681 4.350 -0.053 0.000 0.279 739 E C -1.075 175.448 176.600 -0.129 0.000 0.989 739 E CA -0.025 56.347 56.400 -0.047 0.000 0.798 739 E CB 1.259 30.915 29.700 -0.074 0.000 1.086 739 E HN 0.787 nan 8.360 nan 0.000 0.399 740 M N 2.103 121.679 119.600 -0.040 0.000 2.535 740 M HA 0.299 4.747 4.480 -0.053 0.000 0.314 740 M C -0.333 175.982 176.300 0.024 0.000 1.153 740 M CA -0.778 54.505 55.300 -0.030 0.000 0.924 740 M CB 2.189 34.934 32.600 0.242 0.000 1.710 740 M HN 0.214 nan 8.290 nan 0.000 0.451 741 N N 1.152 119.829 118.700 -0.039 0.000 2.479 741 N HA 0.480 5.189 4.740 -0.053 0.000 0.261 741 N C -1.941 173.605 175.510 0.060 0.000 0.979 741 N CA -0.367 52.684 53.050 0.000 0.000 0.930 741 N CB 0.899 39.323 38.487 -0.105 0.000 1.172 741 N HN 0.340 nan 8.380 nan 0.000 0.499 742 F N 2.028 121.868 119.950 -0.183 0.000 2.405 742 F HA 0.363 4.858 4.527 -0.054 0.000 0.355 742 F C 0.388 176.104 175.800 -0.139 0.000 1.121 742 F CA -0.453 57.440 58.000 -0.179 0.000 1.112 742 F CB 1.667 40.490 39.000 -0.295 0.000 1.126 742 F HN 0.242 nan 8.300 nan 0.000 0.481 743 T N 3.134 117.696 114.554 0.014 0.000 2.807 743 T HA 0.194 4.512 4.350 -0.053 0.000 0.279 743 T C -0.452 174.266 174.700 0.030 0.000 0.993 743 T CA -0.845 61.259 62.100 0.006 0.000 0.970 743 T CB 1.119 69.964 68.868 -0.039 0.000 0.950 743 T HN 0.339 nan 8.240 nan 0.000 0.441 744 N N 2.338 121.076 118.700 0.062 0.000 2.469 744 N HA 0.176 4.884 4.740 -0.053 0.000 0.239 744 N C 0.358 175.892 175.510 0.041 0.000 1.053 744 N CA -0.333 52.766 53.050 0.082 0.000 0.937 744 N CB 0.564 39.128 38.487 0.129 0.000 1.163 744 N HN 0.499 nan 8.380 nan 0.000 0.509 745 K N 1.434 121.843 120.400 0.016 0.000 2.372 745 K HA 0.273 4.562 4.320 -0.053 0.000 0.200 745 K C 0.376 176.983 176.600 0.011 0.000 1.022 745 K CA -0.361 55.928 56.287 0.003 0.000 1.125 745 K CB 0.702 33.188 32.500 -0.023 0.000 0.855 745 K HN 0.497 nan 8.250 nan 0.000 0.524 746 A N 0.550 123.387 122.820 0.029 0.000 2.257 746 A HA 0.359 4.647 4.320 -0.053 0.000 0.290 746 A C 0.956 178.566 177.584 0.044 0.000 1.201 746 A CA -0.323 51.734 52.037 0.033 0.000 0.863 746 A CB 0.242 19.268 19.000 0.043 0.000 1.256 746 A HN 0.200 nan 8.150 nan 0.000 0.506 747 L N -1.321 119.924 121.223 0.036 0.000 2.513 747 L HA 0.207 4.515 4.340 -0.053 0.000 0.222 747 L C 1.330 178.218 176.870 0.029 0.000 1.096 747 L CA 0.289 55.148 54.840 0.033 0.000 0.857 747 L CB -0.254 41.813 42.059 0.013 0.000 1.026 747 L HN 0.689 nan 8.230 nan 0.000 0.469 748 Q N 0.141 119.957 119.800 0.027 0.000 2.214 748 Q HA 0.206 4.514 4.340 -0.053 0.000 0.251 748 Q C -0.647 175.420 176.000 0.112 0.000 0.936 748 Q CA -0.825 54.970 55.803 -0.013 0.000 0.894 748 Q CB 1.134 29.862 28.738 -0.017 0.000 1.252 748 Q HN 0.190 nan 8.270 nan 0.000 0.448 749 H N 1.839 120.933 119.070 0.040 0.000 2.771 749 H HA 0.157 4.681 4.556 -0.053 0.000 0.364 749 H C -0.277 175.087 175.328 0.059 0.000 1.133 749 H CA 0.550 56.631 56.048 0.055 0.000 1.423 749 H CB 0.306 30.097 29.762 0.048 0.000 1.425 749 H HN 0.515 nan 8.280 nan 0.000 0.606 750 M N 1.602 121.340 119.600 0.230 0.000 2.294 750 M HA 0.331 4.779 4.480 -0.053 0.000 0.335 750 M C 0.033 176.410 176.300 0.129 0.000 1.079 750 M CA -0.440 54.943 55.300 0.137 0.000 0.982 750 M CB 1.920 34.670 32.600 0.249 0.000 1.651 750 M HN 0.815 nan 8.290 nan 0.000 0.437 751 T N -2.767 111.733 114.554 -0.090 0.000 2.696 751 T HA 0.442 4.761 4.350 -0.053 0.000 0.291 751 T C -0.546 174.009 174.700 -0.242 0.000 1.095 751 T CA -0.778 61.296 62.100 -0.043 0.000 1.026 751 T CB 1.435 70.320 68.868 0.029 0.000 1.390 751 T HN 0.760 nan 8.240 nan 0.000 0.513 752 D N -0.168 120.191 120.400 -0.069 0.000 2.800 752 D HA -0.134 4.474 4.640 -0.053 0.000 0.232 752 D C -0.841 175.406 176.300 -0.090 0.000 1.137 752 D CA 0.537 54.496 54.000 -0.068 0.000 0.718 752 D CB -1.542 39.210 40.800 -0.080 0.000 1.084 752 D HN 0.501 nan 8.370 nan 0.000 0.432 753 F N 0.803 120.773 119.950 0.033 0.000 2.529 753 F HA 0.396 4.889 4.527 -0.055 0.000 0.365 753 F C 1.195 177.020 175.800 0.041 0.000 1.102 753 F CA 0.394 58.439 58.000 0.075 0.000 1.271 753 F CB 0.918 39.950 39.000 0.054 0.000 1.120 753 F HN 0.089 nan 8.300 nan 0.000 0.579 754 A N 4.455 127.434 122.820 0.264 0.000 2.606 754 A HA 0.809 5.097 4.320 -0.053 0.000 0.293 754 A C -1.700 176.003 177.584 0.198 0.000 1.082 754 A CA -0.638 51.496 52.037 0.162 0.000 0.685 754 A CB 1.554 20.601 19.000 0.078 0.000 1.284 754 A HN 0.750 nan 8.150 nan 0.000 0.408 755 I N 0.001 120.660 120.570 0.148 0.000 2.769 755 I HA 0.638 4.776 4.170 -0.053 0.000 0.298 755 I C -0.971 175.200 176.117 0.089 0.000 1.128 755 I CA -0.425 60.980 61.300 0.175 0.000 1.031 755 I CB 2.087 40.245 38.000 0.264 0.000 1.235 755 I HN 0.816 nan 8.210 nan 0.000 0.423 756 Q N 5.177 125.053 119.800 0.128 0.000 2.315 756 Q HA 0.447 4.755 4.340 -0.053 0.000 0.273 756 Q C -2.065 174.125 176.000 0.317 0.000 1.053 756 Q CA -0.684 55.187 55.803 0.114 0.000 0.817 756 Q CB 2.101 30.877 28.738 0.064 0.000 1.326 756 Q HN 0.502 nan 8.270 nan 0.000 0.423 757 F N 2.031 121.974 119.950 -0.012 0.000 2.420 757 F HA 0.362 4.856 4.527 -0.055 0.000 0.342 757 F C 0.730 176.518 175.800 -0.020 0.000 1.113 757 F CA -1.262 56.721 58.000 -0.029 0.000 1.059 757 F CB 1.066 40.063 39.000 -0.005 0.000 1.128 757 F HN 0.537 nan 8.300 nan 0.000 0.475 758 N N 2.453 121.227 118.700 0.124 0.000 2.415 758 N HA -0.007 4.701 4.740 -0.053 0.000 0.248 758 N C -0.267 175.280 175.510 0.062 0.000 1.271 758 N CA -0.075 53.015 53.050 0.067 0.000 0.913 758 N CB 0.550 39.047 38.487 0.017 0.000 1.129 758 N HN 0.451 nan 8.380 nan 0.000 0.444 759 K N 1.209 121.631 120.400 0.037 0.000 2.561 759 K HA -0.093 4.195 4.320 -0.053 0.000 0.280 759 K C -0.236 176.358 176.600 -0.010 0.000 0.975 759 K CA 0.685 56.982 56.287 0.017 0.000 1.024 759 K CB -0.196 32.303 32.500 -0.002 0.000 0.883 759 K HN 0.795 nan 8.250 nan 0.000 0.496 760 N N -1.333 117.357 118.700 -0.018 0.000 2.853 760 N HA 0.169 4.877 4.740 -0.053 0.000 0.258 760 N C -0.139 175.313 175.510 -0.097 0.000 1.444 760 N CA -0.908 52.109 53.050 -0.054 0.000 0.837 760 N CB 1.071 39.531 38.487 -0.046 0.000 1.489 760 N HN 0.131 nan 8.380 nan 0.000 0.529 761 S N -0.862 114.739 115.700 -0.165 0.000 2.370 761 S HA -0.023 4.415 4.470 -0.053 0.000 0.226 761 S C 0.437 174.712 174.600 -0.541 0.000 1.033 761 S CA 1.228 59.195 58.200 -0.388 0.000 1.011 761 S CB -0.591 62.288 63.200 -0.535 0.000 0.852 761 S HN 0.520 nan 8.310 nan 0.000 0.457 762 F N 0.584 120.482 119.950 -0.086 0.000 2.639 762 F HA 0.381 4.886 4.527 -0.036 0.000 0.302 762 F C 1.580 177.354 175.800 -0.044 0.000 1.097 762 F CA -0.097 57.860 58.000 -0.071 0.000 1.294 762 F CB -0.047 38.897 39.000 -0.094 0.000 1.027 762 F HN 0.248 nan 8.300 nan 0.000 0.550 763 G N 1.032 109.874 108.800 0.070 0.000 2.198 763 G HA2 -0.276 3.652 3.960 -0.053 0.000 0.260 763 G HA3 -0.276 3.652 3.960 -0.053 0.000 0.260 763 G C 0.111 175.069 174.900 0.097 0.000 1.025 763 G CA 0.133 45.270 45.100 0.062 0.000 0.769 763 G HN 0.162 nan 8.290 nan 0.000 0.507 764 V N 0.502 120.498 119.914 0.137 0.000 2.655 764 V HA 0.585 4.673 4.120 -0.053 0.000 0.300 764 V C 0.836 177.106 176.094 0.294 0.000 1.044 764 V CA 0.647 63.064 62.300 0.194 0.000 1.095 764 V CB 1.506 33.448 31.823 0.198 0.000 0.952 764 V HN 0.526 nan 8.190 nan 0.000 0.485 765 I N 5.892 126.568 120.570 0.177 0.000 2.787 765 I HA 0.473 4.612 4.170 -0.053 0.000 0.294 765 I C -2.766 173.213 176.117 -0.231 0.000 1.365 765 I CA -2.226 59.049 61.300 -0.042 0.000 1.029 765 I CB 3.193 41.181 38.000 -0.019 0.000 1.313 765 I HN 0.449 nan 8.210 nan 0.000 0.431 766 P HA 0.189 nan 4.420 nan 0.000 0.268 766 P C -0.335 176.873 177.300 -0.154 0.000 1.205 766 P CA 0.016 62.912 63.100 -0.340 0.000 0.771 766 P CB 0.792 32.246 31.700 -0.410 0.000 0.858 767 S N -0.304 115.346 115.700 -0.084 0.000 2.501 767 S HA 0.055 4.493 4.470 -0.053 0.000 0.220 767 S C 0.778 175.361 174.600 -0.029 0.000 0.997 767 S CA 0.637 58.812 58.200 -0.042 0.000 0.919 767 S CB -0.352 62.838 63.200 -0.016 0.000 0.778 767 S HN 0.719 nan 8.310 nan 0.000 0.523 768 T N -0.410 114.123 114.554 -0.035 0.000 2.843 768 T HA 0.557 4.875 4.350 -0.053 0.000 0.302 768 T C -3.416 171.264 174.700 -0.033 0.000 1.232 768 T CA -2.071 60.017 62.100 -0.020 0.000 1.009 768 T CB 1.044 69.915 68.868 0.004 0.000 1.254 768 T HN -0.284 nan 8.240 nan 0.000 0.504 769 P HA 0.191 nan 4.420 nan 0.000 0.268 769 P C 0.869 178.155 177.300 -0.022 0.000 1.208 769 P CA -0.626 62.462 63.100 -0.019 0.000 0.777 769 P CB 0.398 32.093 31.700 -0.008 0.000 0.875 770 L N 3.419 124.633 121.223 -0.016 0.000 2.127 770 L HA -0.026 4.282 4.340 -0.053 0.000 0.211 770 L C 0.813 177.622 176.870 -0.103 0.000 1.089 770 L CA 1.820 56.640 54.840 -0.033 0.000 0.757 770 L CB -1.385 40.684 42.059 0.017 0.000 0.899 770 L HN 0.629 nan 8.230 nan 0.000 0.434 771 A N -0.352 122.388 122.820 -0.134 0.000 2.136 771 A HA -0.228 4.060 4.320 -0.053 0.000 0.274 771 A C 0.141 177.479 177.584 -0.410 0.000 1.388 771 A CA 0.971 52.829 52.037 -0.299 0.000 0.741 771 A CB -2.498 16.421 19.000 -0.134 0.000 1.173 771 A HN 0.345 nan 8.150 nan 0.000 0.329 772 I N 2.814 123.163 120.570 -0.368 0.000 2.330 772 I HA 0.327 4.465 4.170 -0.053 0.000 0.286 772 I C 1.381 177.348 176.117 -0.249 0.000 1.025 772 I CA -0.734 60.392 61.300 -0.291 0.000 1.197 772 I CB 0.881 38.713 38.000 -0.280 0.000 1.358 772 I HN 0.597 nan 8.210 nan 0.000 0.467 773 H N 2.489 121.560 119.070 0.002 0.000 2.344 773 H HA 0.017 4.541 4.556 -0.052 0.000 0.307 773 H C 1.183 176.527 175.328 0.027 0.000 1.057 773 H CA 0.544 56.604 56.048 0.020 0.000 1.373 773 H CB 0.173 29.937 29.762 0.003 0.000 1.421 773 H HN 0.420 nan 8.280 nan 0.000 0.532 774 T N 3.832 118.461 114.554 0.125 0.000 2.902 774 T HA 0.104 4.422 4.350 -0.053 0.000 0.301 774 T C -2.302 172.435 174.700 0.063 0.000 1.012 774 T CA -1.295 60.844 62.100 0.065 0.000 1.151 774 T CB 0.627 69.510 68.868 0.025 0.000 0.946 774 T HN 0.032 nan 8.240 nan 0.000 0.542 775 P HA 0.265 nan 4.420 nan 0.000 0.271 775 P C -1.017 176.318 177.300 0.058 0.000 1.218 775 P CA -0.655 62.495 63.100 0.082 0.000 0.780 775 P CB 0.397 32.123 31.700 0.043 0.000 0.901 776 L N 3.733 125.043 121.223 0.145 0.000 2.257 776 L HA 0.340 4.648 4.340 -0.053 0.000 0.290 776 L C -0.328 176.589 176.870 0.078 0.000 1.044 776 L CA -0.159 54.748 54.840 0.111 0.000 0.810 776 L CB 0.225 42.402 42.059 0.197 0.000 1.193 776 L HN 0.243 nan 8.230 nan 0.000 0.425 777 M N 6.125 125.719 119.600 -0.010 0.000 2.288 777 M HA 0.399 4.847 4.480 -0.053 0.000 0.334 777 M C -2.129 174.205 176.300 0.056 0.000 1.150 777 M CA -2.662 52.612 55.300 -0.044 0.000 1.118 777 M CB 0.205 32.729 32.600 -0.128 0.000 1.501 777 M HN 0.313 nan 8.290 nan 0.000 0.462 778 P HA 0.009 nan 4.420 nan 0.000 0.260 778 P C -0.171 177.157 177.300 0.046 0.000 1.172 778 P CA 0.849 64.002 63.100 0.089 0.000 0.760 778 P CB 0.186 31.949 31.700 0.105 0.000 0.773 779 N N -0.801 117.919 118.700 0.033 0.000 2.936 779 N HA -0.208 4.500 4.740 -0.053 0.000 0.236 779 N C 0.044 175.557 175.510 0.004 0.000 0.930 779 N CA 1.051 54.108 53.050 0.013 0.000 0.966 779 N CB -1.538 36.954 38.487 0.008 0.000 1.090 779 N HN 0.600 nan 8.380 nan 0.000 0.592 780 Q N 0.898 120.703 119.800 0.009 0.000 2.235 780 Q HA 0.555 4.863 4.340 -0.053 0.000 0.250 780 Q C -0.321 175.679 176.000 -0.001 0.000 0.909 780 Q CA -0.359 55.442 55.803 -0.004 0.000 0.910 780 Q CB 0.993 29.724 28.738 -0.011 0.000 1.223 780 Q HN 0.343 nan 8.270 nan 0.000 0.432 781 S N 3.798 119.487 115.700 -0.018 0.000 2.568 781 S HA 0.780 5.218 4.470 -0.053 0.000 0.293 781 S C -0.466 174.107 174.600 -0.045 0.000 1.089 781 S CA -0.904 57.284 58.200 -0.021 0.000 0.945 781 S CB 1.039 64.221 63.200 -0.029 0.000 1.077 781 S HN 0.638 nan 8.310 nan 0.000 0.485 782 I N -0.801 119.734 120.570 -0.059 0.000 2.608 782 I HA 0.620 4.758 4.170 -0.053 0.000 0.295 782 I C -1.549 174.508 176.117 -0.100 0.000 1.049 782 I CA -0.921 60.314 61.300 -0.108 0.000 1.063 782 I CB 2.081 39.968 38.000 -0.189 0.000 1.248 782 I HN 0.356 nan 8.210 nan 0.000 0.424 783 D N 5.223 125.559 120.400 -0.106 0.000 2.317 783 D HA 0.434 5.042 4.640 -0.053 0.000 0.234 783 D C -0.388 175.836 176.300 -0.126 0.000 1.112 783 D CA -0.076 53.866 54.000 -0.097 0.000 0.840 783 D CB 2.345 43.090 40.800 -0.092 0.000 1.078 783 D HN 0.266 nan 8.370 nan 0.000 0.486 784 V N 1.723 121.562 119.914 -0.125 0.000 2.483 784 V HA 0.375 4.464 4.120 -0.053 0.000 0.295 784 V C 0.315 176.374 176.094 -0.058 0.000 1.035 784 V CA -0.595 61.617 62.300 -0.145 0.000 0.896 784 V CB 1.915 33.577 31.823 -0.268 0.000 0.986 784 V HN 0.413 nan 8.190 nan 0.000 0.447 785 S N 4.876 120.551 115.700 -0.042 0.000 2.601 785 S HA 0.491 4.930 4.470 -0.053 0.000 0.312 785 S C -0.641 174.045 174.600 0.143 0.000 1.107 785 S CA -0.321 57.890 58.200 0.019 0.000 1.129 785 S CB 0.852 63.992 63.200 -0.101 0.000 0.982 785 S HN 0.554 nan 8.310 nan 0.000 0.469 786 L N 6.799 128.142 121.223 0.201 0.000 2.255 786 L HA 0.500 4.808 4.340 -0.053 0.000 0.289 786 L C -2.417 174.593 176.870 0.233 0.000 1.046 786 L CA -1.925 53.029 54.840 0.190 0.000 0.816 786 L CB 0.585 42.743 42.059 0.165 0.000 1.197 786 L HN 0.253 nan 8.230 nan 0.000 0.427 787 P HA 0.184 nan 4.420 nan 0.000 0.276 787 P C -1.138 176.143 177.300 -0.032 0.000 1.230 787 P CA -0.002 63.074 63.100 -0.039 0.000 0.776 787 P CB 0.926 32.616 31.700 -0.017 0.000 0.888 788 L N 3.022 124.211 121.223 -0.056 0.000 2.341 788 L HA 0.540 4.849 4.340 -0.053 0.000 0.267 788 L C 0.610 177.469 176.870 -0.018 0.000 1.009 788 L CA -0.849 53.998 54.840 0.012 0.000 0.819 788 L CB 1.955 44.105 42.059 0.150 0.000 1.323 788 L HN 0.459 nan 8.230 nan 0.000 0.425 789 N N -2.256 116.441 118.700 -0.005 0.000 2.509 789 N HA 0.477 5.186 4.740 -0.053 0.000 0.280 789 N C -0.292 175.227 175.510 0.015 0.000 1.306 789 N CA -0.591 52.452 53.050 -0.011 0.000 0.782 789 N CB 1.673 40.147 38.487 -0.021 0.000 1.493 789 N HN 0.508 nan 8.380 nan 0.000 0.498 790 T N -2.301 112.256 114.554 0.006 0.000 3.248 790 T HA 0.299 4.617 4.350 -0.053 0.000 0.271 790 T C 0.221 174.938 174.700 0.028 0.000 1.005 790 T CA -0.249 61.869 62.100 0.030 0.000 0.902 790 T CB -0.503 68.380 68.868 0.024 0.000 1.102 790 T HN 0.308 nan 8.240 nan 0.000 0.548 791 L N 1.531 122.763 121.223 0.016 0.000 2.700 791 L HA 0.492 4.801 4.340 -0.053 0.000 0.234 791 L C 1.502 178.379 176.870 0.013 0.000 1.156 791 L CA -0.143 54.704 54.840 0.011 0.000 0.946 791 L CB -0.218 41.842 42.059 0.002 0.000 1.216 791 L HN 0.488 nan 8.230 nan 0.000 0.493 792 G N -0.138 108.675 108.800 0.022 0.000 2.588 792 G HA2 0.407 4.335 3.960 -0.053 0.000 0.281 792 G HA3 0.407 4.335 3.960 -0.053 0.000 0.281 792 G C -2.373 172.540 174.900 0.021 0.000 1.236 792 G CA -0.779 44.335 45.100 0.023 0.000 0.969 792 G HN -0.029 nan 8.290 nan 0.000 0.504 793 P HA 0.263 nan 4.420 nan 0.000 0.271 793 P C -0.669 176.632 177.300 0.001 0.000 1.218 793 P CA -0.199 62.905 63.100 0.008 0.000 0.780 793 P CB 1.392 33.098 31.700 0.009 0.000 0.901 794 V N 4.116 124.020 119.914 -0.018 0.000 2.555 794 V HA 0.604 4.692 4.120 -0.053 0.000 0.302 794 V C 0.217 176.279 176.094 -0.053 0.000 1.038 794 V CA -0.497 61.777 62.300 -0.044 0.000 0.887 794 V CB 1.512 33.298 31.823 -0.061 0.000 0.991 794 V HN 0.641 nan 8.190 nan 0.000 0.434 795 M N 3.842 123.399 119.600 -0.073 0.000 2.322 795 M HA 0.461 4.910 4.480 -0.053 0.000 0.285 795 M C -0.970 175.266 176.300 -0.107 0.000 1.119 795 M CA -0.664 54.592 55.300 -0.074 0.000 0.953 795 M CB 1.916 34.485 32.600 -0.052 0.000 1.701 795 M HN 0.608 nan 8.290 nan 0.000 0.479 796 K N 4.383 124.718 120.400 -0.109 0.000 2.412 796 K HA 0.238 4.526 4.320 -0.053 0.000 0.284 796 K C -0.811 175.727 176.600 -0.104 0.000 1.046 796 K CA 0.027 56.236 56.287 -0.130 0.000 0.999 796 K CB 0.578 33.014 32.500 -0.106 0.000 0.941 796 K HN 0.647 nan 8.250 nan 0.000 0.474 797 M N 2.745 122.271 119.600 -0.122 0.000 2.444 797 M HA 0.215 4.663 4.480 -0.053 0.000 0.319 797 M C -0.314 175.947 176.300 -0.065 0.000 1.183 797 M CA -0.574 54.672 55.300 -0.091 0.000 1.032 797 M CB 1.369 33.908 32.600 -0.102 0.000 1.569 797 M HN 0.505 nan 8.290 nan 0.000 0.468 798 E N 3.155 123.335 120.200 -0.033 0.000 2.216 798 E HA 0.518 4.836 4.350 -0.053 0.000 0.260 798 E C -2.418 174.193 176.600 0.017 0.000 0.880 798 E CA -1.703 54.700 56.400 0.006 0.000 0.765 798 E CB 1.071 30.778 29.700 0.011 0.000 1.174 798 E HN 0.305 nan 8.360 nan 0.000 0.417 799 P HA 0.011 nan 4.420 nan 0.000 0.272 799 P C 0.767 178.062 177.300 -0.008 0.000 1.254 799 P CA -0.456 62.715 63.100 0.119 0.000 0.795 799 P CB 0.825 32.661 31.700 0.228 0.000 1.022 800 L N 0.906 122.050 121.223 -0.133 0.000 2.079 800 L HA -0.181 4.127 4.340 -0.053 0.000 0.210 800 L C 1.505 178.189 176.870 -0.309 0.000 1.081 800 L CA 2.057 56.684 54.840 -0.355 0.000 0.752 800 L CB -0.901 40.781 42.059 -0.630 0.000 0.896 800 L HN 0.475 nan 8.230 nan 0.000 0.433 801 N N -1.283 117.203 118.700 -0.356 0.000 2.276 801 N HA 0.001 4.709 4.740 -0.053 0.000 0.212 801 N C -0.020 175.409 175.510 -0.136 0.000 1.127 801 N CA -0.172 52.767 53.050 -0.186 0.000 0.834 801 N CB -0.962 37.409 38.487 -0.193 0.000 1.014 801 N HN 0.315 nan 8.380 nan 0.000 0.491 802 N N 0.532 119.166 118.700 -0.109 0.000 2.514 802 N HA 0.274 4.982 4.740 -0.053 0.000 0.277 802 N C -1.286 174.132 175.510 -0.153 0.000 1.126 802 N CA -0.542 52.443 53.050 -0.108 0.000 0.978 802 N CB 0.622 39.072 38.487 -0.062 0.000 1.106 802 N HN 0.255 nan 8.380 nan 0.000 0.461 803 L N 2.431 123.526 121.223 -0.213 0.000 2.349 803 L HA 0.418 4.726 4.340 -0.053 0.000 0.278 803 L C -0.948 175.734 176.870 -0.314 0.000 0.996 803 L CA -0.399 54.271 54.840 -0.284 0.000 0.825 803 L CB 1.562 43.381 42.059 -0.400 0.000 1.243 803 L HN 0.581 nan 8.230 nan 0.000 0.412 804 Q N 3.737 123.385 119.800 -0.253 0.000 2.279 804 Q HA 0.618 4.927 4.340 -0.053 0.000 0.256 804 Q C -1.173 174.641 176.000 -0.310 0.000 0.937 804 Q CA -0.522 55.142 55.803 -0.231 0.000 0.933 804 Q CB 2.144 30.819 28.738 -0.105 0.000 1.189 804 Q HN 0.558 nan 8.270 nan 0.000 0.417 805 V N 0.994 120.623 119.914 -0.474 0.000 2.823 805 V HA 0.803 4.891 4.120 -0.053 0.000 0.312 805 V C -0.858 174.949 176.094 -0.478 0.000 1.072 805 V CA -0.921 61.042 62.300 -0.562 0.000 0.937 805 V CB 1.990 33.164 31.823 -1.081 0.000 1.013 805 V HN 0.817 nan 8.190 nan 0.000 0.430 806 A N 3.068 125.741 122.820 -0.245 0.000 2.356 806 A HA 0.894 5.182 4.320 -0.053 0.000 0.310 806 A C -1.164 176.381 177.584 -0.064 0.000 1.075 806 A CA -0.547 51.308 52.037 -0.303 0.000 0.746 806 A CB 1.717 20.457 19.000 -0.433 0.000 1.221 806 A HN 0.685 nan 8.150 nan 0.000 0.443 807 V N 2.689 122.647 119.914 0.074 0.000 2.604 807 V HA 0.509 4.597 4.120 -0.053 0.000 0.305 807 V C -0.004 176.216 176.094 0.211 0.000 1.043 807 V CA -0.688 61.772 62.300 0.267 0.000 0.888 807 V CB 1.887 33.997 31.823 0.479 0.000 0.995 807 V HN 0.915 nan 8.190 nan 0.000 0.429 808 K N 3.714 124.217 120.400 0.171 0.000 2.259 808 K HA 0.609 4.897 4.320 -0.053 0.000 0.249 808 K C -0.836 175.789 176.600 0.043 0.000 0.942 808 K CA -0.465 55.844 56.287 0.036 0.000 0.816 808 K CB 1.909 34.398 32.500 -0.017 0.000 1.155 808 K HN 0.957 nan 8.250 nan 0.000 0.428 809 N N 0.610 119.263 118.700 -0.078 0.000 3.479 809 N HA 0.085 4.793 4.740 -0.053 0.000 0.336 809 N C 0.220 175.612 175.510 -0.196 0.000 1.623 809 N CA -0.538 52.326 53.050 -0.311 0.000 0.759 809 N CB -0.256 37.892 38.487 -0.565 0.000 2.016 809 N HN 0.581 nan 8.380 nan 0.000 0.637 810 N N -0.273 118.304 118.700 -0.204 0.000 2.512 810 N HA -0.006 4.702 4.740 -0.053 0.000 0.183 810 N C 1.012 176.486 175.510 -0.060 0.000 1.073 810 N CA 0.748 53.735 53.050 -0.105 0.000 0.911 810 N CB -0.004 38.436 38.487 -0.079 0.000 0.964 810 N HN 0.600 nan 8.380 nan 0.000 0.447 811 I N -0.733 119.820 120.570 -0.030 0.000 2.556 811 I HA 0.073 4.211 4.170 -0.053 0.000 0.251 811 I C 0.425 176.512 176.117 -0.051 0.000 1.105 811 I CA 0.679 61.991 61.300 0.021 0.000 1.436 811 I CB 0.053 38.133 38.000 0.132 0.000 1.139 811 I HN -0.004 nan 8.210 nan 0.000 0.438 812 D N -1.532 118.752 120.400 -0.193 0.000 2.738 812 D HA 0.283 4.891 4.640 -0.053 0.000 0.308 812 D C -1.450 174.366 176.300 -0.806 0.000 1.311 812 D CA -0.275 53.422 54.000 -0.505 0.000 0.799 812 D CB 2.131 42.561 40.800 -0.617 0.000 1.332 812 D HN -0.319 nan 8.370 nan 0.000 0.441 813 V N 1.817 121.289 119.914 -0.736 0.000 2.394 813 V HA 0.565 4.653 4.120 -0.053 0.000 0.282 813 V C -0.490 175.152 176.094 -0.753 0.000 1.031 813 V CA -0.392 61.534 62.300 -0.624 0.000 0.881 813 V CB 0.744 32.369 31.823 -0.330 0.000 0.982 813 V HN 0.297 nan 8.190 nan 0.000 0.451 814 F N 3.544 123.408 119.950 -0.143 0.000 2.532 814 F HA 0.680 5.174 4.527 -0.056 0.000 0.321 814 F C -0.485 175.208 175.800 -0.178 0.000 1.089 814 F CA -0.966 57.020 58.000 -0.025 0.000 0.926 814 F CB 1.534 40.587 39.000 0.089 0.000 1.168 814 F HN 0.320 nan 8.300 nan 0.000 0.459 815 Y N 2.597 123.081 120.300 0.305 0.000 2.393 815 Y HA 0.655 5.169 4.550 -0.060 0.000 0.341 815 Y C -0.394 175.659 175.900 0.254 0.000 0.988 815 Y CA -1.168 57.028 58.100 0.160 0.000 1.078 815 Y CB 1.664 40.164 38.460 0.067 0.000 1.203 815 Y HN 0.518 nan 8.280 nan 0.000 0.453 816 F N -0.780 119.277 119.950 0.178 0.000 2.745 816 F HA 0.861 5.366 4.527 -0.037 0.000 0.316 816 F C -0.961 174.843 175.800 0.006 0.000 1.155 816 F CA -1.274 56.779 58.000 0.089 0.000 0.937 816 F CB 1.344 40.387 39.000 0.071 0.000 1.361 816 F HN 0.318 nan 8.300 nan 0.000 0.472 817 S N 0.299 116.077 115.700 0.129 0.000 2.599 817 S HA 0.926 5.364 4.470 -0.053 0.000 0.294 817 S C -0.769 173.787 174.600 -0.074 0.000 1.094 817 S CA -0.257 57.897 58.200 -0.077 0.000 0.931 817 S CB 1.331 64.494 63.200 -0.061 0.000 1.093 817 S HN 1.716 nan 8.310 nan 0.000 0.488 818 C N 0.655 119.780 119.300 -0.293 0.000 3.291 818 C HA 0.859 5.288 4.460 -0.053 0.000 0.316 818 C C -1.006 173.831 174.990 -0.254 0.000 1.391 818 C CA -1.029 57.702 59.018 -0.479 0.000 1.394 818 C CB 0.146 27.024 27.740 -1.437 0.000 1.744 818 C HN 0.989 nan 8.230 nan 0.000 0.461 819 L N 1.562 122.727 121.223 -0.096 0.000 2.282 819 L HA 0.676 4.984 4.340 -0.053 0.000 0.288 819 L C -0.420 176.419 176.870 -0.051 0.000 1.033 819 L CA -0.594 54.235 54.840 -0.018 0.000 0.807 819 L CB 0.644 42.757 42.059 0.090 0.000 1.209 819 L HN 0.672 nan 8.230 nan 0.000 0.423 820 I N 7.591 127.987 120.570 -0.290 0.000 2.301 820 I HA 0.298 4.436 4.170 -0.053 0.000 0.292 820 I C -2.001 173.939 176.117 -0.294 0.000 1.046 820 I CA -1.788 59.158 61.300 -0.590 0.000 1.282 820 I CB 0.840 38.405 38.000 -0.724 0.000 1.409 820 I HN 0.494 nan 8.210 nan 0.000 0.484 821 P HA 0.127 nan 4.420 nan 0.000 0.276 821 P C 0.740 177.893 177.300 -0.244 0.000 1.235 821 P CA -0.260 62.790 63.100 -0.084 0.000 0.772 821 P CB 0.838 32.576 31.700 0.065 0.000 0.871 822 L N 2.262 123.332 121.223 -0.255 0.000 2.456 822 L HA -0.129 4.179 4.340 -0.053 0.000 0.224 822 L C 2.054 178.397 176.870 -0.879 0.000 1.148 822 L CA 0.951 55.548 54.840 -0.405 0.000 0.825 822 L CB -0.680 41.296 42.059 -0.139 0.000 0.937 822 L HN 0.519 nan 8.230 nan 0.000 0.450 823 N N 0.969 119.067 118.700 -1.002 0.000 2.289 823 N HA -0.158 4.550 4.740 -0.053 0.000 0.184 823 N C 1.655 176.718 175.510 -0.746 0.000 1.016 823 N CA 1.744 53.913 53.050 -1.468 0.000 0.872 823 N CB -0.850 37.248 38.487 -0.649 0.000 0.973 823 N HN 0.363 nan 8.380 nan 0.000 0.433 824 V N -1.394 118.259 119.914 -0.436 0.000 2.913 824 V HA 0.025 4.114 4.120 -0.053 0.000 0.260 824 V C 1.866 177.676 176.094 -0.473 0.000 1.098 824 V CA 1.016 63.148 62.300 -0.280 0.000 1.121 824 V CB -0.797 30.967 31.823 -0.098 0.000 0.714 824 V HN 0.200 nan 8.190 nan 0.000 0.487 825 L N -0.873 120.069 121.223 -0.469 0.000 2.628 825 L HA 0.368 4.677 4.340 -0.053 0.000 0.229 825 L C 0.254 177.072 176.870 -0.086 0.000 1.137 825 L CA -0.303 54.318 54.840 -0.364 0.000 0.909 825 L CB -0.233 41.544 42.059 -0.471 0.000 1.137 825 L HN 0.186 nan 8.230 nan 0.000 0.470 826 F N 1.714 121.530 119.950 -0.223 0.000 2.438 826 F HA 0.244 4.738 4.527 -0.056 0.000 0.356 826 F C 0.688 176.457 175.800 -0.051 0.000 1.099 826 F CA -1.473 56.463 58.000 -0.106 0.000 1.185 826 F CB 0.476 39.462 39.000 -0.022 0.000 1.115 826 F HN -0.276 nan 8.300 nan 0.000 0.526 827 V N 0.406 120.402 119.914 0.137 0.000 2.863 827 V HA 0.647 4.735 4.120 -0.053 0.000 0.307 827 V C 0.936 177.153 176.094 0.205 0.000 1.061 827 V CA -0.163 62.211 62.300 0.123 0.000 1.024 827 V CB 0.819 32.642 31.823 0.000 0.000 1.049 827 V HN 0.840 nan 8.190 nan 0.000 0.471 828 E N 1.355 121.686 120.200 0.218 0.000 2.077 828 E HA -0.229 4.089 4.350 -0.053 0.000 0.193 828 E C 1.336 178.064 176.600 0.214 0.000 0.989 828 E CA 1.614 58.164 56.400 0.250 0.000 0.800 828 E CB -0.570 29.232 29.700 0.170 0.000 0.746 828 E HN 1.017 nan 8.360 nan 0.000 0.452 829 D N -0.171 120.286 120.400 0.095 0.000 2.934 829 D HA 0.265 4.873 4.640 -0.053 0.000 0.237 829 D C 0.757 177.066 176.300 0.015 0.000 1.158 829 D CA 0.426 54.445 54.000 0.031 0.000 0.971 829 D CB -0.442 40.375 40.800 0.028 0.000 1.123 829 D HN 0.223 nan 8.370 nan 0.000 0.467 830 G N 0.986 109.830 108.800 0.072 0.000 3.774 830 G HA2 0.022 3.950 3.960 -0.053 0.000 0.287 830 G HA3 0.022 3.950 3.960 -0.053 0.000 0.287 830 G C 0.356 175.483 174.900 0.378 0.000 1.030 830 G CA -0.498 44.706 45.100 0.173 0.000 0.824 830 G HN 0.168 nan 8.290 nan 0.000 0.518 831 K N 1.234 121.629 120.400 -0.009 0.000 2.264 831 K HA 0.463 4.751 4.320 -0.053 0.000 0.277 831 K C -0.088 176.581 176.600 0.115 0.000 1.067 831 K CA -0.646 55.596 56.287 -0.075 0.000 0.900 831 K CB 0.773 32.987 32.500 -0.476 0.000 1.124 831 K HN 0.159 nan 8.250 nan 0.000 0.469 832 M N 3.569 123.239 119.600 0.118 0.000 2.235 832 M HA 0.126 4.574 4.480 -0.053 0.000 0.351 832 M C -0.259 176.014 176.300 -0.046 0.000 1.178 832 M CA -0.074 55.159 55.300 -0.110 0.000 1.143 832 M CB 0.785 33.282 32.600 -0.173 0.000 1.530 832 M HN 0.544 nan 8.290 nan 0.000 0.461 833 E N 2.916 123.068 120.200 -0.081 0.000 2.392 833 E HA -0.023 4.296 4.350 -0.053 0.000 0.264 833 E C 0.428 177.021 176.600 -0.012 0.000 1.024 833 E CA -0.067 56.306 56.400 -0.045 0.000 0.903 833 E CB 0.849 30.518 29.700 -0.051 0.000 0.963 833 E HN 0.658 nan 8.360 nan 0.000 0.432 834 R N 2.629 123.115 120.500 -0.023 0.000 2.096 834 R HA -0.227 4.081 4.340 -0.053 0.000 0.235 834 R C 2.144 178.456 176.300 0.020 0.000 1.127 834 R CA 1.743 57.828 56.100 -0.026 0.000 0.968 834 R CB 0.030 30.275 30.300 -0.092 0.000 0.861 834 R HN 0.625 nan 8.270 nan 0.000 0.440 835 Q N -0.033 119.765 119.800 -0.004 0.000 2.050 835 Q HA -0.140 4.168 4.340 -0.053 0.000 0.202 835 Q C 1.933 177.940 176.000 0.012 0.000 0.980 835 Q CA 1.997 57.799 55.803 -0.001 0.000 0.840 835 Q CB 0.114 28.842 28.738 -0.016 0.000 0.898 835 Q HN 0.241 nan 8.270 nan 0.000 0.424 836 V N 0.558 120.468 119.914 -0.008 0.000 2.427 836 V HA -0.209 3.879 4.120 -0.053 0.000 0.248 836 V C 1.971 178.057 176.094 -0.013 0.000 1.051 836 V CA 1.661 63.934 62.300 -0.044 0.000 1.048 836 V CB -0.785 30.967 31.823 -0.119 0.000 0.666 836 V HN 0.412 nan 8.190 nan 0.000 0.456 837 F N 0.477 120.376 119.950 -0.086 0.000 2.065 837 F HA -0.258 4.237 4.527 -0.053 0.000 0.298 837 F C 2.054 177.883 175.800 0.049 0.000 1.112 837 F CA 1.902 59.892 58.000 -0.016 0.000 1.212 837 F CB -0.336 38.650 39.000 -0.024 0.000 0.975 837 F HN 0.055 nan 8.300 nan 0.000 0.476 838 L N 0.293 121.678 121.223 0.270 0.000 2.046 838 L HA -0.122 4.186 4.340 -0.053 0.000 0.208 838 L C 2.695 179.625 176.870 0.100 0.000 1.077 838 L CA 1.992 56.945 54.840 0.189 0.000 0.747 838 L CB -1.789 40.328 42.059 0.097 0.000 0.896 838 L HN 0.262 nan 8.230 nan 0.000 0.432 839 A N -1.768 121.078 122.820 0.044 0.000 1.930 839 A HA -0.163 4.125 4.320 -0.053 0.000 0.217 839 A C 2.319 179.897 177.584 -0.011 0.000 1.175 839 A CA 2.091 54.137 52.037 0.014 0.000 0.627 839 A CB -0.888 18.108 19.000 -0.006 0.000 0.815 839 A HN 0.437 nan 8.150 nan 0.000 0.443 840 T N -1.315 113.208 114.554 -0.051 0.000 2.737 840 T HA -0.169 4.149 4.350 -0.053 0.000 0.265 840 T C 1.657 176.296 174.700 -0.100 0.000 1.038 840 T CA 1.048 63.089 62.100 -0.098 0.000 1.144 840 T CB -0.369 68.407 68.868 -0.154 0.000 0.866 840 T HN 0.671 nan 8.240 nan 0.000 0.434 841 W N 2.725 123.844 121.300 -0.302 0.000 2.318 841 W HA -0.158 4.471 4.660 -0.052 0.000 0.313 841 W C 2.220 178.672 176.519 -0.112 0.000 1.221 841 W CA 1.601 58.791 57.345 -0.258 0.000 1.266 841 W CB -0.358 28.919 29.460 -0.306 0.000 1.150 841 W HN 0.228 nan 8.180 nan 0.000 0.496 842 K N 0.176 120.653 120.400 0.129 0.000 2.026 842 K HA -0.244 4.045 4.320 -0.053 0.000 0.208 842 K C 1.791 178.368 176.600 -0.038 0.000 1.048 842 K CA 2.155 58.481 56.287 0.064 0.000 0.929 842 K CB -0.550 31.999 32.500 0.083 0.000 0.713 842 K HN -0.073 nan 8.250 nan 0.000 0.439 843 D N 0.401 120.769 120.400 -0.054 0.000 2.117 843 D HA -0.045 4.563 4.640 -0.053 0.000 0.198 843 D C 0.327 176.565 176.300 -0.103 0.000 0.982 843 D CA 0.521 54.482 54.000 -0.066 0.000 0.828 843 D CB 0.044 40.811 40.800 -0.054 0.000 0.967 843 D HN 0.139 nan 8.370 nan 0.000 0.464 844 I N 2.804 123.279 120.570 -0.158 0.000 2.742 844 I HA 0.012 4.150 4.170 -0.053 0.000 0.287 844 I C -1.885 174.113 176.117 -0.199 0.000 1.186 844 I CA -1.372 59.815 61.300 -0.188 0.000 1.417 844 I CB 0.474 38.319 38.000 -0.258 0.000 1.377 844 I HN 0.030 nan 8.210 nan 0.000 0.556 845 P HA -0.033 nan 4.420 nan 0.000 0.262 845 P C 0.012 177.219 177.300 -0.155 0.000 1.182 845 P CA 0.102 63.130 63.100 -0.121 0.000 0.761 845 P CB 0.406 32.055 31.700 -0.085 0.000 0.795 846 N N 2.624 121.240 118.700 -0.139 0.000 2.348 846 N HA -0.171 4.537 4.740 -0.053 0.000 0.185 846 N C 1.475 176.915 175.510 -0.116 0.000 1.019 846 N CA 1.104 54.068 53.050 -0.143 0.000 0.880 846 N CB -0.085 38.348 38.487 -0.090 0.000 0.965 846 N HN 0.651 nan 8.380 nan 0.000 0.437 847 E N 0.419 120.564 120.200 -0.092 0.000 2.265 847 E HA -0.132 4.186 4.350 -0.053 0.000 0.196 847 E C 0.695 177.246 176.600 -0.082 0.000 0.996 847 E CA 1.006 57.361 56.400 -0.076 0.000 0.832 847 E CB -0.222 29.444 29.700 -0.058 0.000 0.756 847 E HN 0.177 nan 8.360 nan 0.000 0.491 848 N N 0.957 119.595 118.700 -0.104 0.000 2.461 848 N HA -0.007 4.701 4.740 -0.053 0.000 0.188 848 N C -0.299 175.138 175.510 -0.122 0.000 1.134 848 N CA 0.330 53.321 53.050 -0.099 0.000 0.878 848 N CB 0.290 38.710 38.487 -0.111 0.000 0.972 848 N HN 0.361 nan 8.380 nan 0.000 0.456 849 E N 0.875 120.982 120.200 -0.155 0.000 2.229 849 E HA 0.262 4.581 4.350 -0.053 0.000 0.283 849 E C -0.934 175.604 176.600 -0.102 0.000 1.030 849 E CA -0.221 56.085 56.400 -0.156 0.000 0.836 849 E CB 0.456 30.045 29.700 -0.184 0.000 1.068 849 E HN 0.085 nan 8.360 nan 0.000 0.401 850 L N 3.942 125.126 121.223 -0.066 0.000 2.381 850 L HA 0.405 4.713 4.340 -0.053 0.000 0.268 850 L C -0.436 176.274 176.870 -0.266 0.000 0.997 850 L CA -0.691 54.038 54.840 -0.183 0.000 0.818 850 L CB 2.116 44.111 42.059 -0.107 0.000 1.310 850 L HN 0.542 nan 8.230 nan 0.000 0.416 851 Q N 2.291 121.752 119.800 -0.564 0.000 2.365 851 Q HA 0.692 5.000 4.340 -0.053 0.000 0.269 851 Q C -1.657 173.853 176.000 -0.817 0.000 1.061 851 Q CA -0.586 54.965 55.803 -0.419 0.000 0.816 851 Q CB 2.909 31.525 28.738 -0.202 0.000 1.325 851 Q HN 0.338 nan 8.270 nan 0.000 0.446 852 F N 0.007 119.822 119.950 -0.225 0.000 2.629 852 F HA 0.384 4.879 4.527 -0.054 0.000 0.316 852 F C -0.226 175.432 175.800 -0.238 0.000 1.081 852 F CA -1.066 56.676 58.000 -0.430 0.000 0.954 852 F CB 1.770 40.217 39.000 -0.922 0.000 1.337 852 F HN 0.201 nan 8.300 nan 0.000 0.474 853 Q N 1.825 121.611 119.800 -0.023 0.000 2.316 853 Q HA 0.483 4.791 4.340 -0.053 0.000 0.264 853 Q C -1.095 175.027 176.000 0.204 0.000 0.987 853 Q CA -0.657 55.193 55.803 0.078 0.000 0.852 853 Q CB 2.807 31.568 28.738 0.038 0.000 1.287 853 Q HN 0.506 nan 8.270 nan 0.000 0.448 854 I N 2.479 123.172 120.570 0.205 0.000 2.291 854 I HA 0.163 4.301 4.170 -0.053 0.000 0.290 854 I C 0.329 176.425 176.117 -0.035 0.000 1.050 854 I CA 0.085 61.482 61.300 0.162 0.000 1.245 854 I CB 0.481 38.597 38.000 0.194 0.000 1.405 854 I HN 0.120 nan 8.210 nan 0.000 0.478 855 K N 5.639 126.022 120.400 -0.027 0.000 2.172 855 K HA 0.302 4.590 4.320 -0.053 0.000 0.276 855 K C -0.011 176.488 176.600 -0.167 0.000 1.013 855 K CA -0.591 55.650 56.287 -0.077 0.000 0.913 855 K CB 0.826 33.319 32.500 -0.012 0.000 1.055 855 K HN 0.361 nan 8.250 nan 0.000 0.461 856 E N 0.178 120.267 120.200 -0.185 0.000 2.228 856 E HA -0.247 4.071 4.350 -0.053 0.000 0.213 856 E C -0.713 175.576 176.600 -0.517 0.000 1.282 856 E CA 0.436 56.703 56.400 -0.222 0.000 0.707 856 E CB -1.533 28.103 29.700 -0.106 0.000 1.150 856 E HN 0.544 nan 8.360 nan 0.000 0.362 857 C N 1.350 120.334 119.300 -0.526 0.000 2.435 857 C HA 0.253 4.682 4.460 -0.053 0.000 0.375 857 C C 1.337 176.132 174.990 -0.325 0.000 1.281 857 C CA -0.486 58.207 59.018 -0.540 0.000 1.963 857 C CB -0.067 27.236 27.740 -0.727 0.000 2.490 857 C HN 0.345 nan 8.230 nan 0.000 0.557 858 H N 5.120 124.160 119.070 -0.051 0.000 2.487 858 H HA 0.321 4.846 4.556 -0.052 0.000 0.290 858 H C -0.169 175.200 175.328 0.070 0.000 1.081 858 H CA 0.103 56.161 56.048 0.017 0.000 1.116 858 H CB -0.226 29.540 29.762 0.006 0.000 1.560 858 H HN 0.517 nan 8.280 nan 0.000 0.548 859 L N 2.004 123.346 121.223 0.199 0.000 2.309 859 L HA 0.214 4.522 4.340 -0.053 0.000 0.282 859 L C 0.485 177.489 176.870 0.223 0.000 1.036 859 L CA -1.174 53.776 54.840 0.183 0.000 0.806 859 L CB 1.124 43.270 42.059 0.145 0.000 1.220 859 L HN 0.166 nan 8.230 nan 0.000 0.429 860 N N 1.703 120.480 118.700 0.128 0.000 2.424 860 N HA 0.185 4.893 4.740 -0.053 0.000 0.257 860 N C 0.781 176.311 175.510 0.032 0.000 1.250 860 N CA -0.001 53.093 53.050 0.073 0.000 0.946 860 N CB 0.712 39.225 38.487 0.045 0.000 1.175 860 N HN 0.660 nan 8.380 nan 0.000 0.477 861 A N 0.117 122.920 122.820 -0.030 0.000 1.948 861 A HA -0.233 4.055 4.320 -0.053 0.000 0.220 861 A C 1.522 179.095 177.584 -0.018 0.000 1.177 861 A CA 1.731 53.734 52.037 -0.057 0.000 0.636 861 A CB -0.741 18.210 19.000 -0.082 0.000 0.815 861 A HN 0.816 nan 8.150 nan 0.000 0.449 862 D N -1.034 119.363 120.400 -0.004 0.000 2.149 862 D HA -0.074 4.534 4.640 -0.053 0.000 0.201 862 D C 1.831 178.136 176.300 0.009 0.000 0.972 862 D CA 1.726 55.728 54.000 0.003 0.000 0.835 862 D CB -0.261 40.543 40.800 0.006 0.000 0.966 862 D HN 0.426 nan 8.370 nan 0.000 0.476 863 T N 1.014 115.579 114.554 0.019 0.000 2.821 863 T HA -0.074 4.245 4.350 -0.053 0.000 0.267 863 T C 2.342 177.050 174.700 0.013 0.000 1.046 863 T CA 0.394 62.506 62.100 0.021 0.000 1.139 863 T CB -0.190 68.700 68.868 0.036 0.000 0.871 863 T HN -0.041 nan 8.240 nan 0.000 0.454 864 V N 1.395 121.323 119.914 0.024 0.000 2.287 864 V HA -0.191 3.897 4.120 -0.053 0.000 0.248 864 V C 2.741 178.819 176.094 -0.027 0.000 1.053 864 V CA 2.091 64.399 62.300 0.013 0.000 1.027 864 V CB -0.832 31.022 31.823 0.052 0.000 0.646 864 V HN 0.504 nan 8.190 nan 0.000 0.447 865 S N -0.969 114.722 115.700 -0.014 0.000 2.368 865 S HA -0.208 4.230 4.470 -0.053 0.000 0.224 865 S C 2.317 176.902 174.600 -0.027 0.000 1.029 865 S CA 2.037 60.227 58.200 -0.016 0.000 0.988 865 S CB -0.344 62.857 63.200 0.002 0.000 0.838 865 S HN 0.597 nan 8.310 nan 0.000 0.462 866 S N 0.613 116.304 115.700 -0.016 0.000 2.355 866 S HA -0.059 4.380 4.470 -0.053 0.000 0.222 866 S C 1.936 176.519 174.600 -0.030 0.000 1.031 866 S CA 1.290 59.482 58.200 -0.014 0.000 0.993 866 S CB -0.412 62.788 63.200 -0.000 0.000 0.859 866 S HN 0.559 nan 8.310 nan 0.000 0.453 867 K N 0.508 120.887 120.400 -0.035 0.000 2.009 867 K HA -0.075 4.213 4.320 -0.053 0.000 0.210 867 K C 2.153 178.707 176.600 -0.077 0.000 1.049 867 K CA 1.681 57.941 56.287 -0.046 0.000 0.929 867 K CB -0.484 31.985 32.500 -0.051 0.000 0.714 867 K HN 0.388 nan 8.250 nan 0.000 0.440 868 L N 0.881 122.033 121.223 -0.119 0.000 2.083 868 L HA -0.216 4.092 4.340 -0.053 0.000 0.209 868 L C 2.789 179.566 176.870 -0.155 0.000 1.083 868 L CA 1.178 55.921 54.840 -0.161 0.000 0.752 868 L CB -0.332 41.600 42.059 -0.212 0.000 0.899 868 L HN 0.328 nan 8.230 nan 0.000 0.433 869 Q N 0.497 120.207 119.800 -0.150 0.000 2.124 869 Q HA -0.212 4.096 4.340 -0.053 0.000 0.202 869 Q C 1.724 177.620 176.000 -0.174 0.000 0.977 869 Q CA 1.647 57.311 55.803 -0.231 0.000 0.850 869 Q CB -0.023 28.652 28.738 -0.105 0.000 0.901 869 Q HN 0.592 nan 8.270 nan 0.000 0.429 870 N N 0.146 118.799 118.700 -0.078 0.000 2.519 870 N HA -0.081 4.628 4.740 -0.053 0.000 0.186 870 N C 0.410 175.914 175.510 -0.009 0.000 1.062 870 N CA 0.402 53.434 53.050 -0.030 0.000 0.910 870 N CB 0.116 38.599 38.487 -0.008 0.000 0.958 870 N HN 0.228 nan 8.380 nan 0.000 0.445 871 N N 0.761 119.448 118.700 -0.021 0.000 2.275 871 N HA 0.088 4.796 4.740 -0.053 0.000 0.236 871 N C -0.609 174.974 175.510 0.123 0.000 1.154 871 N CA 0.005 53.094 53.050 0.065 0.000 0.866 871 N CB 0.585 39.119 38.487 0.078 0.000 1.093 871 N HN 0.079 nan 8.380 nan 0.000 0.515 872 N N 0.174 118.836 118.700 -0.064 0.000 2.747 872 N HA -0.134 4.574 4.740 -0.053 0.000 0.249 872 N C -0.935 174.416 175.510 -0.266 0.000 1.107 872 N CA 0.480 53.428 53.050 -0.170 0.000 0.707 872 N CB -1.405 37.202 38.487 0.200 0.000 1.054 872 N HN 0.034 nan 8.380 nan 0.000 0.555 873 V N 1.628 121.343 119.914 -0.332 0.000 2.334 873 V HA 0.321 4.409 4.120 -0.053 0.000 0.281 873 V C -0.094 175.838 176.094 -0.270 0.000 1.016 873 V CA -0.603 61.588 62.300 -0.182 0.000 0.832 873 V CB 0.528 32.329 31.823 -0.037 0.000 0.999 873 V HN 0.061 nan 8.190 nan 0.000 0.439 874 Y N 1.972 122.336 120.300 0.107 0.000 2.326 874 Y HA 0.407 4.924 4.550 -0.054 0.000 0.337 874 Y C 1.098 177.048 175.900 0.083 0.000 1.023 874 Y CA -0.555 57.603 58.100 0.096 0.000 1.143 874 Y CB 1.479 40.008 38.460 0.115 0.000 1.183 874 Y HN 0.493 nan 8.280 nan 0.000 0.485 875 T N 5.445 120.103 114.554 0.174 0.000 2.739 875 T HA 0.199 4.517 4.350 -0.053 0.000 0.298 875 T C 1.435 176.186 174.700 0.085 0.000 0.929 875 T CA -0.352 61.809 62.100 0.101 0.000 1.014 875 T CB -0.118 68.783 68.868 0.056 0.000 0.914 875 T HN 0.721 nan 8.240 nan 0.000 0.509 876 I N 0.350 120.937 120.570 0.028 0.000 3.427 876 I HA 0.614 4.752 4.170 -0.053 0.000 0.288 876 I C 0.702 176.772 176.117 -0.077 0.000 1.249 876 I CA -0.245 61.041 61.300 -0.023 0.000 1.421 876 I CB 0.223 38.188 38.000 -0.059 0.000 1.086 876 I HN 0.475 nan 8.210 nan 0.000 0.448 877 A N 1.426 124.203 122.820 -0.072 0.000 2.574 877 A HA 0.664 4.952 4.320 -0.053 0.000 0.297 877 A C -1.131 176.511 177.584 0.096 0.000 1.062 877 A CA -0.692 51.312 52.037 -0.054 0.000 0.686 877 A CB 1.467 20.317 19.000 -0.250 0.000 1.285 877 A HN 0.221 nan 8.150 nan 0.000 0.403 878 K N 1.989 122.430 120.400 0.069 0.000 2.545 878 K HA 0.582 4.870 4.320 -0.053 0.000 0.252 878 K C -1.097 175.550 176.600 0.079 0.000 0.948 878 K CA -0.434 55.899 56.287 0.076 0.000 0.827 878 K CB 1.178 33.688 32.500 0.017 0.000 1.128 878 K HN 0.760 nan 8.250 nan 0.000 0.429 879 R N 2.838 123.419 120.500 0.135 0.000 2.534 879 R HA 0.213 4.521 4.340 -0.053 0.000 0.301 879 R C -0.955 175.368 176.300 0.039 0.000 0.961 879 R CA -0.869 55.293 56.100 0.103 0.000 0.871 879 R CB 1.622 32.041 30.300 0.199 0.000 1.170 879 R HN 0.609 nan 8.270 nan 0.000 0.446 880 N N 1.627 120.336 118.700 0.015 0.000 2.422 880 N HA 0.245 4.953 4.740 -0.053 0.000 0.266 880 N C -1.295 174.217 175.510 0.004 0.000 1.007 880 N CA -0.394 52.655 53.050 -0.001 0.000 0.941 880 N CB 1.089 39.572 38.487 -0.007 0.000 1.115 880 N HN 0.161 nan 8.380 nan 0.000 0.492 881 V N 3.673 123.587 119.914 -0.001 0.000 2.376 881 V HA 0.255 4.344 4.120 -0.053 0.000 0.287 881 V C 0.118 176.210 176.094 -0.002 0.000 1.015 881 V CA -0.613 61.688 62.300 0.003 0.000 0.834 881 V CB 0.984 32.812 31.823 0.008 0.000 1.001 881 V HN 0.900 nan 8.190 nan 0.000 0.428 882 E N 3.635 123.835 120.200 0.000 0.000 2.440 882 E HA -0.310 4.008 4.350 -0.053 0.000 0.246 882 E C 1.330 177.929 176.600 -0.002 0.000 1.165 882 E CA 0.695 57.096 56.400 0.000 0.000 0.726 882 E CB -1.205 28.496 29.700 0.002 0.000 1.271 882 E HN 1.478 nan 8.360 nan 0.000 0.397 883 G N -0.402 108.396 108.800 -0.005 0.000 2.299 883 G HA2 -0.361 3.567 3.960 -0.053 0.000 0.237 883 G HA3 -0.361 3.567 3.960 -0.053 0.000 0.237 883 G C 0.161 175.052 174.900 -0.016 0.000 1.027 883 G CA 0.330 45.426 45.100 -0.007 0.000 0.619 883 G HN 0.305 nan 8.290 nan 0.000 0.513 884 Q N 1.621 121.409 119.800 -0.019 0.000 2.296 884 Q HA 0.398 4.706 4.340 -0.053 0.000 0.262 884 Q C -1.011 174.958 176.000 -0.051 0.000 0.981 884 Q CA -0.290 55.492 55.803 -0.035 0.000 0.905 884 Q CB 0.925 29.645 28.738 -0.029 0.000 1.186 884 Q HN 0.311 nan 8.270 nan 0.000 0.399 885 D N 2.492 122.844 120.400 -0.080 0.000 2.304 885 D HA 0.245 4.853 4.640 -0.053 0.000 0.250 885 D C -0.688 175.529 176.300 -0.139 0.000 1.107 885 D CA -0.069 53.873 54.000 -0.097 0.000 0.885 885 D CB 0.823 41.553 40.800 -0.117 0.000 1.192 885 D HN 0.293 nan 8.370 nan 0.000 0.436 886 M N 3.149 122.658 119.600 -0.152 0.000 2.190 886 M HA 0.361 4.809 4.480 -0.053 0.000 0.312 886 M C -1.982 174.095 176.300 -0.371 0.000 0.990 886 M CA -0.598 54.517 55.300 -0.308 0.000 0.927 886 M CB 1.190 33.573 32.600 -0.362 0.000 1.571 886 M HN 0.088 nan 8.290 nan 0.000 0.427 887 L N 6.364 127.357 121.223 -0.383 0.000 2.296 887 L HA 0.496 4.804 4.340 -0.053 0.000 0.286 887 L C -1.414 175.226 176.870 -0.384 0.000 1.023 887 L CA -0.027 54.663 54.840 -0.250 0.000 0.812 887 L CB 1.021 43.017 42.059 -0.105 0.000 1.223 887 L HN 0.583 nan 8.230 nan 0.000 0.421 888 Y N 2.419 122.587 120.300 -0.220 0.000 2.331 888 Y HA 0.634 5.152 4.550 -0.053 0.000 0.338 888 Y C 0.097 175.804 175.900 -0.322 0.000 0.976 888 Y CA -0.588 57.263 58.100 -0.415 0.000 1.137 888 Y CB 1.194 39.171 38.460 -0.806 0.000 1.172 888 Y HN 0.517 nan 8.280 nan 0.000 0.478 889 Q N 1.681 121.497 119.800 0.026 0.000 2.423 889 Q HA 0.743 5.051 4.340 -0.053 0.000 0.278 889 Q C -1.174 175.052 176.000 0.377 0.000 1.097 889 Q CA -1.196 54.716 55.803 0.181 0.000 0.809 889 Q CB 2.787 31.651 28.738 0.210 0.000 1.391 889 Q HN 0.720 nan 8.270 nan 0.000 0.428 890 S N 1.202 117.127 115.700 0.374 0.000 2.595 890 S HA 0.886 5.324 4.470 -0.053 0.000 0.281 890 S C -1.162 173.678 174.600 0.399 0.000 1.117 890 S CA -0.809 57.671 58.200 0.466 0.000 0.873 890 S CB 1.654 65.171 63.200 0.527 0.000 1.108 890 S HN 0.576 nan 8.310 nan 0.000 0.477 891 L N -1.338 120.086 121.223 0.336 0.000 2.622 891 L HA 0.737 5.045 4.340 -0.053 0.000 0.258 891 L C -1.356 175.470 176.870 -0.073 0.000 0.996 891 L CA -0.721 54.158 54.840 0.065 0.000 0.858 891 L CB 1.070 42.925 42.059 -0.339 0.000 1.449 891 L HN 1.031 nan 8.230 nan 0.000 0.411 892 K N 1.469 121.664 120.400 -0.342 0.000 2.422 892 K HA 0.752 5.040 4.320 -0.053 0.000 0.251 892 K C -1.327 175.095 176.600 -0.297 0.000 0.933 892 K CA -0.705 55.238 56.287 -0.574 0.000 0.798 892 K CB 2.540 34.331 32.500 -1.181 0.000 1.238 892 K HN 0.782 nan 8.250 nan 0.000 0.428 893 L N 1.928 123.028 121.223 -0.205 0.000 2.416 893 L HA 0.257 4.565 4.340 -0.053 0.000 0.262 893 L C 1.934 178.752 176.870 -0.087 0.000 1.093 893 L CA -0.501 54.294 54.840 -0.074 0.000 0.801 893 L CB 1.329 43.394 42.059 0.011 0.000 1.191 893 L HN 0.895 nan 8.230 nan 0.000 0.459 894 T N -2.525 111.986 114.554 -0.071 0.000 2.897 894 T HA -0.159 4.160 4.350 -0.053 0.000 0.271 894 T C 1.141 175.843 174.700 0.002 0.000 1.084 894 T CA 1.381 63.449 62.100 -0.053 0.000 1.123 894 T CB -0.518 68.306 68.868 -0.073 0.000 0.865 894 T HN 0.739 nan 8.240 nan 0.000 0.496 895 N N 1.319 120.063 118.700 0.073 0.000 2.322 895 N HA 0.251 4.959 4.740 -0.053 0.000 0.194 895 N C 1.460 176.989 175.510 0.032 0.000 1.126 895 N CA 0.558 53.660 53.050 0.087 0.000 0.845 895 N CB -0.248 38.342 38.487 0.171 0.000 0.976 895 N HN 0.635 nan 8.380 nan 0.000 0.475 896 G N 0.168 108.951 108.800 -0.029 0.000 2.194 896 G HA2 -0.249 3.680 3.960 -0.053 0.000 0.236 896 G HA3 -0.249 3.680 3.960 -0.053 0.000 0.236 896 G C -0.089 174.760 174.900 -0.084 0.000 0.987 896 G CA 0.013 45.068 45.100 -0.074 0.000 0.635 896 G HN 0.374 nan 8.290 nan 0.000 0.520 897 I N 0.801 121.360 120.570 -0.019 0.000 2.598 897 I HA 0.211 4.349 4.170 -0.053 0.000 0.284 897 I C 0.605 176.709 176.117 -0.022 0.000 1.140 897 I CA -0.102 61.224 61.300 0.043 0.000 1.420 897 I CB 0.269 38.334 38.000 0.108 0.000 1.387 897 I HN 0.177 nan 8.210 nan 0.000 0.553 898 W N 7.178 128.508 121.300 0.050 0.000 2.365 898 W HA 0.502 5.132 4.660 -0.050 0.000 0.316 898 W C -0.444 176.101 176.519 0.045 0.000 1.164 898 W CA -0.385 56.988 57.345 0.046 0.000 1.204 898 W CB 0.879 30.367 29.460 0.047 0.000 1.213 898 W HN 0.203 nan 8.180 nan 0.000 0.539 899 I N 4.023 124.780 120.570 0.312 0.000 2.433 899 I HA 0.287 4.425 4.170 -0.053 0.000 0.292 899 I C -0.685 175.614 176.117 0.303 0.000 1.001 899 I CA -0.657 60.780 61.300 0.229 0.000 1.119 899 I CB 1.023 39.100 38.000 0.129 0.000 1.289 899 I HN 0.031 nan 8.210 nan 0.000 0.438 900 L N 5.960 127.352 121.223 0.283 0.000 2.309 900 L HA 0.878 5.186 4.340 -0.053 0.000 0.282 900 L C 0.017 177.220 176.870 0.555 0.000 1.036 900 L CA -0.142 54.944 54.840 0.412 0.000 0.806 900 L CB 1.534 43.717 42.059 0.208 0.000 1.220 900 L HN 0.729 nan 8.230 nan 0.000 0.429 901 A N 2.661 125.841 122.820 0.601 0.000 2.475 901 A HA 0.832 5.120 4.320 -0.053 0.000 0.301 901 A C -1.023 176.717 177.584 0.261 0.000 1.059 901 A CA -0.579 51.711 52.037 0.423 0.000 0.710 901 A CB 1.289 20.442 19.000 0.255 0.000 1.288 901 A HN 0.668 nan 8.150 nan 0.000 0.408 902 E N 0.750 120.991 120.200 0.069 0.000 2.218 902 E HA 0.454 4.772 4.350 -0.053 0.000 0.263 902 E C -1.781 174.744 176.600 -0.125 0.000 0.879 902 E CA -0.656 55.610 56.400 -0.223 0.000 0.762 902 E CB 2.457 31.877 29.700 -0.467 0.000 1.166 902 E HN 0.467 nan 8.360 nan 0.000 0.415 903 L N 3.182 124.312 121.223 -0.156 0.000 2.305 903 L HA 0.392 4.701 4.340 -0.053 0.000 0.284 903 L C -0.699 176.089 176.870 -0.137 0.000 1.013 903 L CA -0.361 54.443 54.840 -0.062 0.000 0.819 903 L CB 1.095 43.190 42.059 0.060 0.000 1.227 903 L HN 0.398 nan 8.230 nan 0.000 0.417 904 R N 5.815 126.263 120.500 -0.087 0.000 2.229 904 R HA 0.564 4.872 4.340 -0.053 0.000 0.328 904 R C -1.279 174.946 176.300 -0.126 0.000 1.009 904 R CA -0.454 55.580 56.100 -0.110 0.000 0.864 904 R CB 0.625 30.888 30.300 -0.061 0.000 1.085 904 R HN 0.719 nan 8.270 nan 0.000 0.453 905 I N 4.600 125.034 120.570 -0.227 0.000 2.390 905 I HA 0.162 4.301 4.170 -0.053 0.000 0.283 905 I C -0.231 175.789 176.117 -0.161 0.000 1.016 905 I CA -0.437 60.643 61.300 -0.366 0.000 1.151 905 I CB 1.773 39.392 38.000 -0.634 0.000 1.293 905 I HN 0.478 nan 8.210 nan 0.000 0.458 906 Q N 9.239 129.012 119.800 -0.045 0.000 2.340 906 Q HA 0.397 4.705 4.340 -0.053 0.000 0.259 906 Q C -2.355 173.667 176.000 0.036 0.000 0.964 906 Q CA -1.887 53.918 55.803 0.003 0.000 0.900 906 Q CB 1.491 30.247 28.738 0.030 0.000 1.228 906 Q HN 0.281 nan 8.270 nan 0.000 0.449 907 P HA -0.035 nan 4.420 nan 0.000 0.264 907 P C 0.464 177.794 177.300 0.050 0.000 1.183 907 P CA 1.363 64.485 63.100 0.037 0.000 0.763 907 P CB 0.623 32.334 31.700 0.018 0.000 0.807 908 G N 1.529 110.369 108.800 0.066 0.000 2.176 908 G HA2 -0.236 3.692 3.960 -0.053 0.000 0.253 908 G HA3 -0.236 3.692 3.960 -0.053 0.000 0.253 908 G C 0.192 175.136 174.900 0.073 0.000 0.979 908 G CA 0.006 45.142 45.100 0.060 0.000 0.641 908 G HN 0.748 nan 8.290 nan 0.000 0.530 909 N N 0.394 119.157 118.700 0.105 0.000 2.483 909 N HA 0.525 5.233 4.740 -0.053 0.000 0.267 909 N C -1.474 174.151 175.510 0.192 0.000 0.998 909 N CA -2.024 51.099 53.050 0.122 0.000 0.918 909 N CB 2.202 40.758 38.487 0.114 0.000 1.215 909 N HN 0.014 nan 8.380 nan 0.000 0.500 910 P HA 0.135 nan 4.420 nan 0.000 0.249 910 P C -0.762 176.456 177.300 -0.136 0.000 1.229 910 P CA 0.162 63.300 63.100 0.064 0.000 0.788 910 P CB 0.229 31.975 31.700 0.076 0.000 1.072 911 N N 0.735 119.434 118.700 -0.002 0.000 2.469 911 N HA 0.198 4.906 4.740 -0.053 0.000 0.253 911 N C -0.735 174.881 175.510 0.177 0.000 0.970 911 N CA -0.466 52.568 53.050 -0.027 0.000 0.940 911 N CB 0.343 38.841 38.487 0.019 0.000 1.128 911 N HN -0.059 nan 8.380 nan 0.000 0.503 912 Y N 0.206 120.540 120.300 0.056 0.000 2.308 912 Y HA 0.323 4.840 4.550 -0.054 0.000 0.329 912 Y C 1.050 176.984 175.900 0.056 0.000 1.111 912 Y CA -0.980 57.154 58.100 0.056 0.000 1.179 912 Y CB 0.522 39.028 38.460 0.077 0.000 1.201 912 Y HN 0.194 nan 8.280 nan 0.000 0.483 913 T N 5.161 119.830 114.554 0.192 0.000 2.743 913 T HA 0.349 4.667 4.350 -0.053 0.000 0.293 913 T C -0.541 174.215 174.700 0.094 0.000 0.945 913 T CA -0.432 61.732 62.100 0.107 0.000 1.030 913 T CB 0.318 69.220 68.868 0.057 0.000 0.912 913 T HN 0.357 nan 8.240 nan 0.000 0.483 914 L N 3.981 125.263 121.223 0.098 0.000 2.265 914 L HA 0.546 4.854 4.340 -0.053 0.000 0.289 914 L C -0.280 176.669 176.870 0.131 0.000 1.033 914 L CA 0.039 54.913 54.840 0.057 0.000 0.814 914 L CB 1.122 43.144 42.059 -0.061 0.000 1.203 914 L HN 0.495 nan 8.230 nan 0.000 0.423 915 S N 6.167 121.957 115.700 0.150 0.000 2.437 915 S HA 0.706 5.144 4.470 -0.053 0.000 0.305 915 S C -0.580 174.247 174.600 0.377 0.000 1.109 915 S CA -0.521 57.833 58.200 0.257 0.000 1.099 915 S CB 0.937 64.337 63.200 0.333 0.000 1.004 915 S HN 0.522 nan 8.310 nan 0.000 0.475 916 L N 3.338 124.745 121.223 0.306 0.000 2.365 916 L HA 0.596 4.904 4.340 -0.053 0.000 0.273 916 L C -0.224 176.695 176.870 0.082 0.000 1.000 916 L CA -0.618 54.382 54.840 0.266 0.000 0.819 916 L CB 1.746 43.957 42.059 0.253 0.000 1.284 916 L HN 0.396 nan 8.230 nan 0.000 0.418 917 K N 2.220 122.611 120.400 -0.015 0.000 2.397 917 K HA 0.685 4.973 4.320 -0.053 0.000 0.253 917 K C -1.627 174.926 176.600 -0.078 0.000 0.932 917 K CA -0.470 55.670 56.287 -0.246 0.000 0.795 917 K CB 2.531 34.553 32.500 -0.796 0.000 1.159 917 K HN 0.593 nan 8.250 nan 0.000 0.424 918 C N 1.929 121.195 119.300 -0.057 0.000 3.171 918 C HA 0.350 4.778 4.460 -0.053 0.000 0.336 918 C C 0.832 175.820 174.990 -0.004 0.000 1.198 918 C CA -0.616 58.413 59.018 0.019 0.000 1.319 918 C CB 1.474 29.260 27.740 0.077 0.000 1.682 918 C HN 1.031 nan 8.230 nan 0.000 0.497 919 R N 2.039 122.551 120.500 0.019 0.000 2.307 919 R HA 0.147 4.455 4.340 -0.053 0.000 0.199 919 R C 0.698 177.011 176.300 0.022 0.000 1.000 919 R CA 0.941 57.047 56.100 0.009 0.000 1.023 919 R CB 0.146 30.455 30.300 0.015 0.000 0.908 919 R HN 0.669 nan 8.270 nan 0.000 0.473 920 A N 1.517 124.364 122.820 0.045 0.000 2.938 920 A HA 0.302 4.590 4.320 -0.053 0.000 0.344 920 A C -2.005 175.624 177.584 0.074 0.000 1.142 920 A CA -1.312 50.756 52.037 0.052 0.000 0.841 920 A CB 0.554 19.590 19.000 0.059 0.000 1.083 920 A HN -0.072 nan 8.150 nan 0.000 0.479 921 P HA -0.192 nan 4.420 nan 0.000 0.228 921 P C 1.113 178.484 177.300 0.118 0.000 1.151 921 P CA 1.043 64.187 63.100 0.074 0.000 0.770 921 P CB 0.236 31.956 31.700 0.032 0.000 0.786 922 E N 0.967 121.238 120.200 0.119 0.000 2.265 922 E HA -0.106 4.212 4.350 -0.053 0.000 0.196 922 E C 1.757 178.530 176.600 0.289 0.000 0.996 922 E CA 1.412 57.913 56.400 0.168 0.000 0.832 922 E CB -1.346 28.432 29.700 0.129 0.000 0.756 922 E HN 0.281 nan 8.360 nan 0.000 0.491 923 V N -0.812 119.265 119.914 0.271 0.000 2.970 923 V HA -0.081 4.007 4.120 -0.053 0.000 0.260 923 V C 2.122 178.443 176.094 0.378 0.000 1.100 923 V CA 1.266 63.799 62.300 0.389 0.000 1.122 923 V CB -0.386 31.619 31.823 0.303 0.000 0.721 923 V HN 0.070 nan 8.190 nan 0.000 0.483 924 S N 1.806 117.657 115.700 0.252 0.000 2.359 924 S HA -0.327 4.111 4.470 -0.053 0.000 0.224 924 S C 1.982 176.582 174.600 0.001 0.000 1.035 924 S CA 2.241 60.555 58.200 0.191 0.000 1.018 924 S CB -0.554 62.830 63.200 0.306 0.000 0.876 924 S HN 0.958 nan 8.310 nan 0.000 0.448 925 Q N 0.251 120.041 119.800 -0.016 0.000 2.135 925 Q HA -0.201 4.107 4.340 -0.053 0.000 0.204 925 Q C 1.663 177.494 176.000 -0.281 0.000 0.981 925 Q CA 1.780 57.431 55.803 -0.253 0.000 0.856 925 Q CB -0.733 27.867 28.738 -0.230 0.000 0.902 925 Q HN 0.646 nan 8.270 nan 0.000 0.425 926 Y N 0.940 121.261 120.300 0.035 0.000 2.263 926 Y HA -0.094 4.433 4.550 -0.039 0.000 0.292 926 Y C 2.308 178.224 175.900 0.027 0.000 1.130 926 Y CA 0.464 58.584 58.100 0.034 0.000 1.179 926 Y CB -0.103 38.404 38.460 0.078 0.000 0.998 926 Y HN 0.108 nan 8.280 nan 0.000 0.532 927 I N -0.687 120.001 120.570 0.197 0.000 2.163 927 I HA -0.313 3.825 4.170 -0.053 0.000 0.240 927 I C 2.338 178.504 176.117 0.082 0.000 1.081 927 I CA 1.526 62.953 61.300 0.211 0.000 1.353 927 I CB -1.559 36.549 38.000 0.180 0.000 1.054 927 I HN 0.272 nan 8.210 nan 0.000 0.407 928 Y N 2.361 122.483 120.300 -0.297 0.000 2.114 928 Y HA -0.306 4.211 4.550 -0.055 0.000 0.282 928 Y C 2.691 178.483 175.900 -0.179 0.000 1.165 928 Y CA 1.966 59.794 58.100 -0.454 0.000 1.148 928 Y CB -0.671 37.044 38.460 -1.242 0.000 0.972 928 Y HN 0.250 nan 8.280 nan 0.000 0.504 929 Q N -0.800 118.689 119.800 -0.518 0.000 2.050 929 Q HA -0.177 4.131 4.340 -0.053 0.000 0.202 929 Q C 2.465 178.261 176.000 -0.341 0.000 0.980 929 Q CA 1.954 57.439 55.803 -0.530 0.000 0.840 929 Q CB -0.507 28.101 28.738 -0.217 0.000 0.898 929 Q HN 0.483 nan 8.270 nan 0.000 0.424 930 V N -0.194 119.626 119.914 -0.157 0.000 2.548 930 V HA -0.223 3.865 4.120 -0.053 0.000 0.249 930 V C 1.817 177.829 176.094 -0.138 0.000 1.055 930 V CA 1.341 63.551 62.300 -0.150 0.000 1.065 930 V CB -0.392 31.377 31.823 -0.090 0.000 0.681 930 V HN 0.390 nan 8.190 nan 0.000 0.462 931 Y N 1.396 121.610 120.300 -0.144 0.000 2.114 931 Y HA -0.304 4.213 4.550 -0.054 0.000 0.282 931 Y C 2.291 178.078 175.900 -0.189 0.000 1.165 931 Y CA 2.587 60.631 58.100 -0.094 0.000 1.148 931 Y CB -0.429 38.018 38.460 -0.022 0.000 0.972 931 Y HN 0.539 nan 8.280 nan 0.000 0.504 932 D N -1.199 119.139 120.400 -0.103 0.000 2.092 932 D HA -0.195 4.413 4.640 -0.053 0.000 0.193 932 D C 2.235 178.386 176.300 -0.248 0.000 0.994 932 D CA 2.022 55.903 54.000 -0.199 0.000 0.828 932 D CB -0.227 40.294 40.800 -0.465 0.000 0.963 932 D HN 0.300 nan 8.370 nan 0.000 0.450 933 S N -0.613 114.870 115.700 -0.363 0.000 2.370 933 S HA -0.153 4.285 4.470 -0.053 0.000 0.226 933 S C 2.066 176.310 174.600 -0.593 0.000 1.033 933 S CA 0.881 58.766 58.200 -0.525 0.000 1.011 933 S CB -0.334 62.376 63.200 -0.816 0.000 0.852 933 S HN 0.336 nan 8.310 nan 0.000 0.457 934 I N 1.196 121.457 120.570 -0.514 0.000 2.226 934 I HA -0.160 3.978 4.170 -0.053 0.000 0.245 934 I C 1.778 177.778 176.117 -0.195 0.000 1.100 934 I CA 1.147 62.251 61.300 -0.327 0.000 1.374 934 I CB -0.291 37.562 38.000 -0.244 0.000 1.057 934 I HN 0.230 nan 8.210 nan 0.000 0.413 935 L N 0.068 121.179 121.223 -0.187 0.000 2.492 935 L HA -0.038 4.270 4.340 -0.053 0.000 0.223 935 L C 1.744 178.557 176.870 -0.094 0.000 1.132 935 L CA 0.477 55.250 54.840 -0.111 0.000 0.850 935 L CB -0.358 41.661 42.059 -0.066 0.000 0.966 935 L HN 0.115 nan 8.230 nan 0.000 0.454 936 K N -0.215 120.112 120.400 -0.121 0.000 2.374 936 K HA 0.239 4.527 4.320 -0.053 0.000 0.196 936 K C 0.089 176.659 176.600 -0.050 0.000 1.023 936 K CA 0.127 56.358 56.287 -0.095 0.000 1.103 936 K CB 0.102 32.538 32.500 -0.107 0.000 0.848 936 K HN 0.320 nan 8.250 nan 0.000 0.528 937 N N 0.000 118.678 118.700 -0.037 0.000 1.763 937 N HA 0.000 4.708 4.740 -0.053 0.000 0.220 937 N CA 0.000 53.073 53.050 0.039 0.000 0.885 937 N CB 0.000 38.575 38.487 0.147 0.000 1.341 937 N HN 0.000 nan 8.380 nan 0.000 0.667