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 1uk1_1_B DATA FIRST_RESID 662 DATA SEQUENCE KSKLPKPVQD LIKMIFDVES MKKAMVEYEI DLQKMPLGKL SKRQIQAAYS DATA SEQUENCE ILSEVQQAVS QGSSDSQILD LSNRFYTLIP HDFGMKKPPL LNNADSVQAK DATA SEQUENCE VEMLDNLLDI EVAYSLLRGG SDDSSKDPID VNYEKLKTDI KVVDRDSEEA DATA SEQUENCE EIIRKYVKNT HATTHNAYDL EVIDIFKIER EGECQRYKPF KQLHNRRLLW DATA SEQUENCE HGSRTTNFAG ILSQGLRIAP PEAPVTGYMF GKGIYFADMV SKSANYCHTS DATA SEQUENCE QGDPIGLILL GEVALGNMYE LKHASHISKL PKGKHSVKGL GKTTPDPSAN DATA SEQUENCE ISLDGVDVPL GTGISSGVND TSLLYNEYIV YDIAQVNLKY LLKLKFNFKT 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 662 K HA 0.000 nan 4.320 nan 0.000 0.191 662 K C 0.000 176.581 176.600 -0.032 0.000 0.988 662 K CA 0.000 56.273 56.287 -0.022 0.000 0.838 662 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 663 S N 0.385 116.063 115.700 -0.037 0.000 2.537 663 S HA 0.428 4.897 4.470 -0.001 0.000 0.271 663 S C -2.028 172.541 174.600 -0.052 0.000 1.148 663 S CA -0.649 57.518 58.200 -0.054 0.000 0.868 663 S CB 1.325 64.487 63.200 -0.064 0.000 1.115 663 S HN 0.329 nan 8.310 nan 0.000 0.461 664 K N 3.200 123.558 120.400 -0.069 0.000 3.122 664 K HA 0.484 4.804 4.320 -0.001 0.000 0.193 664 K C -1.162 175.385 176.600 -0.089 0.000 1.141 664 K CA -0.652 55.597 56.287 -0.064 0.000 0.975 664 K CB 0.143 32.615 32.500 -0.046 0.000 1.173 664 K HN 0.223 nan 8.250 nan 0.000 0.546 665 L N 2.377 123.541 121.223 -0.098 0.000 2.329 665 L HA 0.497 4.837 4.340 -0.001 0.000 0.279 665 L C -2.083 174.765 176.870 -0.036 0.000 1.014 665 L CA -2.281 52.506 54.840 -0.089 0.000 0.814 665 L CB 0.990 42.980 42.059 -0.116 0.000 1.257 665 L HN 0.296 nan 8.230 nan 0.000 0.424 666 P HA 0.049 nan 4.420 nan 0.000 0.272 666 P C 0.599 177.905 177.300 0.009 0.000 1.240 666 P CA -0.475 62.623 63.100 -0.004 0.000 0.791 666 P CB 0.918 32.616 31.700 -0.003 0.000 0.978 667 K N 1.525 121.926 120.400 0.002 0.000 2.128 667 K HA -0.213 4.107 4.320 -0.001 0.000 0.220 667 K C -0.738 175.879 176.600 0.028 0.000 1.049 667 K CA 2.761 59.053 56.287 0.009 0.000 0.948 667 K CB -1.533 30.966 32.500 -0.001 0.000 0.742 667 K HN 0.459 nan 8.250 nan 0.000 0.465 668 P HA -0.128 nan 4.420 nan 0.000 0.217 668 P C 1.679 179.097 177.300 0.195 0.000 1.150 668 P CA 1.264 64.384 63.100 0.033 0.000 0.832 668 P CB -0.111 31.527 31.700 -0.104 0.000 0.787 669 V N 0.760 120.800 119.914 0.210 0.000 2.379 669 V HA -0.206 3.913 4.120 -0.001 0.000 0.243 669 V C 2.891 179.081 176.094 0.159 0.000 1.035 669 V CA 2.089 64.574 62.300 0.309 0.000 1.035 669 V CB -1.180 30.831 31.823 0.314 0.000 0.673 669 V HN 0.137 nan 8.190 nan 0.000 0.457 670 Q N -0.306 119.534 119.800 0.066 0.000 2.096 670 Q HA -0.311 4.028 4.340 -0.001 0.000 0.208 670 Q C 1.509 177.536 176.000 0.045 0.000 0.993 670 Q CA 2.565 58.385 55.803 0.028 0.000 0.862 670 Q CB -0.897 27.833 28.738 -0.013 0.000 0.915 670 Q HN 0.545 nan 8.270 nan 0.000 0.416 671 D N 0.283 120.721 120.400 0.063 0.000 2.420 671 D HA -0.058 4.581 4.640 -0.001 0.000 0.233 671 D C 1.317 177.683 176.300 0.110 0.000 1.017 671 D CA 0.747 54.791 54.000 0.074 0.000 0.951 671 D CB 0.209 41.051 40.800 0.069 0.000 0.877 671 D HN 0.525 nan 8.370 nan 0.000 0.528 672 L N -2.405 118.897 121.223 0.130 0.000 2.885 672 L HA 0.086 4.426 4.340 -0.001 0.000 0.251 672 L C 1.616 178.537 176.870 0.085 0.000 1.071 672 L CA -0.116 54.787 54.840 0.106 0.000 0.956 672 L CB 0.204 42.330 42.059 0.112 0.000 1.483 672 L HN -0.261 nan 8.230 nan 0.000 0.525 673 I N 2.281 122.893 120.570 0.071 0.000 2.121 673 I HA -0.351 3.818 4.170 -0.001 0.000 0.243 673 I C 2.681 178.719 176.117 -0.131 0.000 1.047 673 I CA 2.314 63.632 61.300 0.031 0.000 1.308 673 I CB -1.277 36.727 38.000 0.007 0.000 1.015 673 I HN 0.559 nan 8.210 nan 0.000 0.410 674 K N 1.193 121.530 120.400 -0.105 0.000 2.067 674 K HA -0.144 4.176 4.320 -0.001 0.000 0.203 674 K C 2.072 178.703 176.600 0.052 0.000 1.048 674 K CA 1.034 57.247 56.287 -0.124 0.000 0.954 674 K CB -0.754 31.677 32.500 -0.117 0.000 0.737 674 K HN 0.145 nan 8.250 nan 0.000 0.444 675 M N 2.717 122.360 119.600 0.071 0.000 2.113 675 M HA -0.219 4.261 4.480 -0.001 0.000 0.255 675 M C 2.253 178.653 176.300 0.167 0.000 1.073 675 M CA 2.039 57.404 55.300 0.108 0.000 1.091 675 M CB -0.873 31.779 32.600 0.086 0.000 1.309 675 M HN 0.351 nan 8.290 nan 0.000 0.407 676 I N -1.794 118.899 120.570 0.204 0.000 2.181 676 I HA -0.330 3.840 4.170 -0.001 0.000 0.247 676 I C 1.981 178.309 176.117 0.351 0.000 1.081 676 I CA 1.940 63.399 61.300 0.265 0.000 1.340 676 I CB -1.422 36.736 38.000 0.263 0.000 1.036 676 I HN 0.172 nan 8.210 nan 0.000 0.417 677 F N 1.497 121.486 119.950 0.064 0.000 2.771 677 F HA 0.006 4.533 4.527 -0.001 0.000 0.299 677 F C 0.971 176.808 175.800 0.062 0.000 1.177 677 F CA -0.276 57.762 58.000 0.064 0.000 1.450 677 F CB -0.579 38.452 39.000 0.052 0.000 1.114 677 F HN 0.089 nan 8.300 nan 0.000 0.587 678 D N 1.093 121.627 120.400 0.223 0.000 2.661 678 D HA -0.089 4.550 4.640 -0.001 0.000 0.244 678 D C 1.045 177.418 176.300 0.122 0.000 1.196 678 D CA 0.254 54.339 54.000 0.142 0.000 0.881 678 D CB 0.956 41.819 40.800 0.105 0.000 1.141 678 D HN 0.008 nan 8.370 nan 0.000 0.530 679 V N 3.843 123.826 119.914 0.116 0.000 2.871 679 V HA -0.057 4.062 4.120 -0.001 0.000 0.256 679 V C 1.930 178.069 176.094 0.074 0.000 1.082 679 V CA 1.036 63.403 62.300 0.112 0.000 1.105 679 V CB -0.460 31.439 31.823 0.127 0.000 0.713 679 V HN 0.602 nan 8.190 nan 0.000 0.473 680 E N 0.643 120.876 120.200 0.056 0.000 2.419 680 E HA 0.039 4.389 4.350 -0.001 0.000 0.190 680 E C 1.851 178.464 176.600 0.023 0.000 1.040 680 E CA 0.657 57.075 56.400 0.031 0.000 0.900 680 E CB 0.380 30.093 29.700 0.021 0.000 1.054 680 E HN 0.726 nan 8.360 nan 0.000 0.462 681 S N -0.929 114.794 115.700 0.039 0.000 2.475 681 S HA 0.017 4.487 4.470 -0.001 0.000 0.224 681 S C 2.010 176.622 174.600 0.020 0.000 1.042 681 S CA -0.129 58.086 58.200 0.026 0.000 0.935 681 S CB -0.067 63.158 63.200 0.042 0.000 0.801 681 S HN 0.106 nan 8.310 nan 0.000 0.509 682 M N 2.754 122.381 119.600 0.045 0.000 2.399 682 M HA -0.206 4.273 4.480 -0.001 0.000 0.263 682 M C 2.392 178.693 176.300 0.003 0.000 1.067 682 M CA 2.403 57.726 55.300 0.039 0.000 1.084 682 M CB -0.710 31.934 32.600 0.073 0.000 1.252 682 M HN 0.450 nan 8.290 nan 0.000 0.454 683 K N 0.265 120.665 120.400 -0.000 0.000 2.211 683 K HA -0.178 4.142 4.320 -0.001 0.000 0.204 683 K C 1.864 178.434 176.600 -0.051 0.000 1.047 683 K CA 1.386 57.655 56.287 -0.030 0.000 0.935 683 K CB -0.463 32.019 32.500 -0.030 0.000 0.728 683 K HN 0.337 nan 8.250 nan 0.000 0.452 684 K N 1.261 121.634 120.400 -0.045 0.000 2.063 684 K HA -0.152 4.168 4.320 -0.001 0.000 0.208 684 K C 2.276 178.800 176.600 -0.128 0.000 1.048 684 K CA 1.338 57.582 56.287 -0.073 0.000 0.928 684 K CB -0.220 32.246 32.500 -0.055 0.000 0.713 684 K HN 0.266 nan 8.250 nan 0.000 0.442 685 A N 0.964 123.708 122.820 -0.127 0.000 1.902 685 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 685 A C 2.101 179.492 177.584 -0.322 0.000 1.181 685 A CA 1.921 53.813 52.037 -0.241 0.000 0.623 685 A CB -0.493 18.421 19.000 -0.144 0.000 0.818 685 A HN 0.332 nan 8.150 nan 0.000 0.443 686 M N -0.802 118.727 119.600 -0.120 0.000 2.132 686 M HA -0.110 4.370 4.480 -0.001 0.000 0.263 686 M C 2.081 178.334 176.300 -0.078 0.000 1.065 686 M CA 1.308 56.591 55.300 -0.028 0.000 1.122 686 M CB -0.599 31.992 32.600 -0.015 0.000 1.365 686 M HN 0.206 nan 8.290 nan 0.000 0.411 687 V N 1.762 121.607 119.914 -0.115 0.000 2.282 687 V HA -0.272 3.847 4.120 -0.001 0.000 0.249 687 V C 2.475 178.469 176.094 -0.167 0.000 1.057 687 V CA 2.337 64.561 62.300 -0.126 0.000 1.032 687 V CB -1.131 30.631 31.823 -0.103 0.000 0.645 687 V HN 0.595 nan 8.190 nan 0.000 0.447 688 E N -0.760 119.296 120.200 -0.240 0.000 2.401 688 E HA -0.236 4.113 4.350 -0.001 0.000 0.199 688 E C 1.806 178.246 176.600 -0.267 0.000 1.023 688 E CA 1.296 57.534 56.400 -0.270 0.000 0.859 688 E CB -0.406 29.117 29.700 -0.296 0.000 0.780 688 E HN 0.692 nan 8.360 nan 0.000 0.523 689 Y N 2.112 122.333 120.300 -0.130 0.000 2.519 689 Y HA -0.029 4.521 4.550 -0.001 0.000 0.287 689 Y C 0.528 176.272 175.900 -0.260 0.000 1.128 689 Y CA 0.762 58.780 58.100 -0.137 0.000 1.282 689 Y CB -0.128 38.263 38.460 -0.115 0.000 1.027 689 Y HN 0.127 nan 8.280 nan 0.000 0.551 690 E N -0.580 119.515 120.200 -0.175 0.000 2.287 690 E HA -0.222 4.128 4.350 -0.001 0.000 0.229 690 E C -0.847 175.570 176.600 -0.305 0.000 1.194 690 E CA 0.255 56.463 56.400 -0.321 0.000 0.704 690 E CB -2.532 26.818 29.700 -0.583 0.000 1.216 690 E HN 0.239 nan 8.360 nan 0.000 0.381 691 I N 2.330 122.754 120.570 -0.243 0.000 2.428 691 I HA 0.130 4.300 4.170 -0.001 0.000 0.289 691 I C 0.936 176.956 176.117 -0.161 0.000 1.019 691 I CA -0.477 60.639 61.300 -0.306 0.000 1.351 691 I CB 0.715 38.560 38.000 -0.259 0.000 1.412 691 I HN 0.220 nan 8.210 nan 0.000 0.513 692 D N 5.314 125.652 120.400 -0.103 0.000 2.393 692 D HA 0.228 4.868 4.640 -0.001 0.000 0.232 692 D C 0.807 177.066 176.300 -0.068 0.000 1.192 692 D CA -0.478 53.481 54.000 -0.067 0.000 0.882 692 D CB 0.873 41.656 40.800 -0.028 0.000 1.038 692 D HN 0.281 nan 8.370 nan 0.000 0.499 693 L N 1.885 123.062 121.223 -0.077 0.000 2.187 693 L HA -0.189 4.151 4.340 -0.001 0.000 0.213 693 L C 2.399 179.232 176.870 -0.063 0.000 1.100 693 L CA 1.222 56.015 54.840 -0.079 0.000 0.765 693 L CB -0.634 41.378 42.059 -0.078 0.000 0.904 693 L HN 0.500 nan 8.230 nan 0.000 0.437 694 Q N 0.739 120.510 119.800 -0.048 0.000 2.156 694 Q HA -0.262 4.077 4.340 -0.001 0.000 0.211 694 Q C 1.891 177.873 176.000 -0.030 0.000 0.995 694 Q CA 2.175 57.958 55.803 -0.034 0.000 0.877 694 Q CB -0.082 28.641 28.738 -0.026 0.000 0.920 694 Q HN 0.654 nan 8.270 nan 0.000 0.416 695 K N -2.689 117.693 120.400 -0.031 0.000 2.373 695 K HA 0.202 4.522 4.320 -0.001 0.000 0.200 695 K C 0.258 176.831 176.600 -0.045 0.000 1.054 695 K CA -0.135 56.134 56.287 -0.030 0.000 1.065 695 K CB 0.600 33.091 32.500 -0.015 0.000 0.886 695 K HN 0.048 nan 8.250 nan 0.000 0.546 696 M N 3.656 123.219 119.600 -0.062 0.000 2.016 696 M HA 0.367 4.846 4.480 -0.001 0.000 0.315 696 M C -2.966 173.269 176.300 -0.108 0.000 0.930 696 M CA -2.057 53.191 55.300 -0.085 0.000 0.899 696 M CB 1.559 34.100 32.600 -0.098 0.000 1.401 696 M HN -0.074 nan 8.290 nan 0.000 0.386 697 P HA 0.272 nan 4.420 nan 0.000 0.290 697 P C 0.846 177.994 177.300 -0.252 0.000 1.275 697 P CA -0.533 62.480 63.100 -0.145 0.000 0.841 697 P CB 1.518 33.154 31.700 -0.108 0.000 1.042 698 L N 2.309 123.352 121.223 -0.300 0.000 2.011 698 L HA -0.290 4.050 4.340 -0.001 0.000 0.225 698 L C 2.795 178.997 176.870 -1.114 0.000 1.084 698 L CA 2.481 56.938 54.840 -0.637 0.000 0.791 698 L CB -1.858 39.901 42.059 -0.500 0.000 0.898 698 L HN 0.578 nan 8.230 nan 0.000 0.440 699 G N -0.383 108.104 108.800 -0.523 0.000 2.931 699 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.226 699 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.226 699 G C 1.257 176.109 174.900 -0.079 0.000 1.086 699 G CA 1.620 46.619 45.100 -0.169 0.000 0.734 699 G HN 0.441 nan 8.290 nan 0.000 0.650 700 K N -0.542 119.740 120.400 -0.197 0.000 3.199 700 K HA 0.153 4.473 4.320 -0.001 0.000 0.181 700 K C 0.349 176.890 176.600 -0.098 0.000 1.067 700 K CA -0.314 55.929 56.287 -0.073 0.000 1.021 700 K CB 0.006 32.495 32.500 -0.019 0.000 0.688 700 K HN 0.449 nan 8.250 nan 0.000 0.415 701 L N -0.449 120.667 121.223 -0.179 0.000 2.473 701 L HA 0.444 4.783 4.340 -0.001 0.000 0.268 701 L C 0.159 177.013 176.870 -0.027 0.000 1.215 701 L CA 0.105 54.881 54.840 -0.108 0.000 0.823 701 L CB 1.076 43.055 42.059 -0.133 0.000 1.099 701 L HN 0.080 nan 8.230 nan 0.000 0.483 702 S N 0.590 116.277 115.700 -0.022 0.000 2.536 702 S HA 0.369 4.839 4.470 -0.001 0.000 0.287 702 S C 0.509 175.117 174.600 0.013 0.000 1.101 702 S CA -0.839 57.366 58.200 0.009 0.000 0.950 702 S CB 2.023 65.226 63.200 0.005 0.000 1.056 702 S HN 0.882 nan 8.310 nan 0.000 0.481 703 K N 1.984 122.405 120.400 0.035 0.000 2.052 703 K HA -0.200 4.119 4.320 -0.001 0.000 0.215 703 K C 2.340 178.969 176.600 0.048 0.000 1.053 703 K CA 2.084 58.399 56.287 0.046 0.000 0.934 703 K CB -0.271 32.258 32.500 0.048 0.000 0.717 703 K HN 0.683 nan 8.250 nan 0.000 0.450 704 R N 1.398 121.919 120.500 0.034 0.000 2.066 704 R HA -0.139 4.201 4.340 -0.001 0.000 0.232 704 R C 1.895 178.205 176.300 0.016 0.000 1.131 704 R CA 1.493 57.613 56.100 0.032 0.000 0.955 704 R CB -1.061 29.255 30.300 0.026 0.000 0.851 704 R HN 0.389 nan 8.270 nan 0.000 0.432 705 Q N 0.407 120.202 119.800 -0.008 0.000 2.290 705 Q HA -0.135 4.205 4.340 -0.001 0.000 0.211 705 Q C 1.866 177.824 176.000 -0.070 0.000 0.991 705 Q CA 1.518 57.295 55.803 -0.044 0.000 0.893 705 Q CB -0.116 28.584 28.738 -0.065 0.000 0.913 705 Q HN 0.369 nan 8.270 nan 0.000 0.428 706 I N -0.352 120.198 120.570 -0.034 0.000 2.867 706 I HA -0.095 4.074 4.170 -0.001 0.000 0.265 706 I C 1.977 178.145 176.117 0.085 0.000 1.162 706 I CA 0.893 62.160 61.300 -0.055 0.000 1.471 706 I CB -0.950 37.031 38.000 -0.032 0.000 1.123 706 I HN 0.193 nan 8.210 nan 0.000 0.440 707 Q N 1.247 121.144 119.800 0.161 0.000 2.046 707 Q HA -0.092 4.247 4.340 -0.001 0.000 0.200 707 Q C 2.512 178.611 176.000 0.165 0.000 0.975 707 Q CA 1.982 57.925 55.803 0.232 0.000 0.836 707 Q CB -0.250 28.575 28.738 0.145 0.000 0.896 707 Q HN 0.504 nan 8.270 nan 0.000 0.428 708 A N 1.272 124.140 122.820 0.079 0.000 1.896 708 A HA -0.318 4.002 4.320 -0.001 0.000 0.220 708 A C 2.296 179.909 177.584 0.047 0.000 1.206 708 A CA 2.186 54.251 52.037 0.045 0.000 0.647 708 A CB -1.190 17.810 19.000 0.001 0.000 0.828 708 A HN 0.457 nan 8.150 nan 0.000 0.455 709 A N -2.067 120.744 122.820 -0.015 0.000 1.930 709 A HA -0.015 4.305 4.320 -0.001 0.000 0.217 709 A C 2.068 179.763 177.584 0.184 0.000 1.175 709 A CA 1.568 53.600 52.037 -0.007 0.000 0.627 709 A CB -0.759 18.087 19.000 -0.257 0.000 0.815 709 A HN 0.582 nan 8.150 nan 0.000 0.443 710 Y N 1.500 121.871 120.300 0.118 0.000 2.128 710 Y HA -0.248 4.302 4.550 -0.001 0.000 0.284 710 Y C 3.163 179.110 175.900 0.079 0.000 1.154 710 Y CA 1.815 59.977 58.100 0.104 0.000 1.149 710 Y CB -0.533 37.977 38.460 0.083 0.000 0.976 710 Y HN 0.477 nan 8.280 nan 0.000 0.505 711 S N -0.586 115.259 115.700 0.241 0.000 2.428 711 S HA -0.116 4.353 4.470 -0.001 0.000 0.230 711 S C 1.999 176.662 174.600 0.106 0.000 1.014 711 S CA 0.935 59.220 58.200 0.141 0.000 0.957 711 S CB -0.884 62.377 63.200 0.102 0.000 0.784 711 S HN 0.441 nan 8.310 nan 0.000 0.499 712 I N 1.804 122.451 120.570 0.128 0.000 2.151 712 I HA -0.204 3.965 4.170 -0.001 0.000 0.243 712 I C 2.354 178.502 176.117 0.052 0.000 1.080 712 I CA 1.381 62.749 61.300 0.113 0.000 1.339 712 I CB -0.481 37.642 38.000 0.203 0.000 1.039 712 I HN 0.297 nan 8.210 nan 0.000 0.409 713 L N 0.145 121.406 121.223 0.064 0.000 2.127 713 L HA -0.230 4.109 4.340 -0.001 0.000 0.211 713 L C 2.660 179.511 176.870 -0.031 0.000 1.089 713 L CA 1.438 56.243 54.840 -0.058 0.000 0.757 713 L CB -0.648 41.373 42.059 -0.063 0.000 0.899 713 L HN 0.323 nan 8.230 nan 0.000 0.434 714 S N -0.451 115.267 115.700 0.031 0.000 2.335 714 S HA -0.162 4.307 4.470 -0.001 0.000 0.217 714 S C 1.672 176.272 174.600 -0.001 0.000 1.032 714 S CA 0.849 59.060 58.200 0.018 0.000 0.985 714 S CB -0.377 62.850 63.200 0.044 0.000 0.896 714 S HN 0.398 nan 8.310 nan 0.000 0.445 715 E N 0.682 120.888 120.200 0.011 0.000 2.113 715 E HA -0.226 4.123 4.350 -0.001 0.000 0.210 715 E C 2.103 178.691 176.600 -0.021 0.000 1.040 715 E CA 1.646 58.047 56.400 0.001 0.000 0.847 715 E CB -0.530 29.178 29.700 0.013 0.000 0.755 715 E HN 0.276 nan 8.360 nan 0.000 0.459 716 V N 1.173 121.063 119.914 -0.039 0.000 2.343 716 V HA -0.249 3.870 4.120 -0.001 0.000 0.247 716 V C 2.441 178.493 176.094 -0.070 0.000 1.051 716 V CA 2.045 64.306 62.300 -0.064 0.000 1.036 716 V CB -0.160 31.600 31.823 -0.104 0.000 0.654 716 V HN 0.330 nan 8.190 nan 0.000 0.451 717 Q N 0.207 119.961 119.800 -0.076 0.000 2.167 717 Q HA -0.245 4.095 4.340 -0.001 0.000 0.202 717 Q C 2.200 178.163 176.000 -0.061 0.000 0.970 717 Q CA 2.356 58.111 55.803 -0.080 0.000 0.855 717 Q CB -0.181 28.501 28.738 -0.093 0.000 0.911 717 Q HN 0.944 nan 8.270 nan 0.000 0.438 718 Q N -1.105 118.669 119.800 -0.043 0.000 2.212 718 Q HA 0.073 4.412 4.340 -0.001 0.000 0.199 718 Q C 1.968 177.951 176.000 -0.028 0.000 0.950 718 Q CA 0.903 56.687 55.803 -0.032 0.000 0.863 718 Q CB -0.425 28.302 28.738 -0.019 0.000 0.944 718 Q HN 0.235 nan 8.270 nan 0.000 0.465 719 A N 1.906 124.709 122.820 -0.027 0.000 1.873 719 A HA -0.259 4.060 4.320 -0.001 0.000 0.219 719 A C 2.384 179.947 177.584 -0.034 0.000 1.269 719 A CA 2.533 54.553 52.037 -0.028 0.000 0.671 719 A CB -1.421 17.562 19.000 -0.028 0.000 0.842 719 A HN 0.289 nan 8.150 nan 0.000 0.460 720 V N 0.712 120.600 119.914 -0.044 0.000 2.546 720 V HA -0.268 3.851 4.120 -0.001 0.000 0.254 720 V C 2.696 178.765 176.094 -0.042 0.000 1.076 720 V CA 2.472 64.744 62.300 -0.047 0.000 1.087 720 V CB -1.071 30.716 31.823 -0.060 0.000 0.674 720 V HN 0.850 nan 8.190 nan 0.000 0.470 721 S N -0.540 115.136 115.700 -0.040 0.000 2.468 721 S HA -0.029 4.440 4.470 -0.001 0.000 0.226 721 S C 1.489 176.074 174.600 -0.026 0.000 1.051 721 S CA -0.105 58.073 58.200 -0.036 0.000 0.943 721 S CB -0.318 62.857 63.200 -0.041 0.000 0.810 721 S HN 0.632 nan 8.310 nan 0.000 0.509 722 Q N 1.972 121.759 119.800 -0.022 0.000 2.425 722 Q HA 0.201 4.540 4.340 -0.001 0.000 0.213 722 Q C 0.779 176.769 176.000 -0.016 0.000 0.950 722 Q CA 0.094 55.887 55.803 -0.016 0.000 0.979 722 Q CB -1.096 27.634 28.738 -0.013 0.000 0.997 722 Q HN 0.713 nan 8.270 nan 0.000 0.509 723 G N 1.659 110.447 108.800 -0.019 0.000 2.332 723 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.275 723 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.275 723 G C -0.083 174.806 174.900 -0.018 0.000 0.825 723 G CA 0.371 45.460 45.100 -0.020 0.000 1.070 723 G HN 0.332 nan 8.290 nan 0.000 0.470 724 S N -0.618 115.071 115.700 -0.019 0.000 2.624 724 S HA 0.467 4.936 4.470 -0.001 0.000 0.263 724 S C 1.028 175.618 174.600 -0.016 0.000 1.287 724 S CA 0.003 58.193 58.200 -0.015 0.000 0.990 724 S CB 1.376 64.567 63.200 -0.014 0.000 0.950 724 S HN 0.812 nan 8.310 nan 0.000 0.561 725 S N 0.832 116.524 115.700 -0.013 0.000 2.737 725 S HA -0.064 4.406 4.470 -0.001 0.000 0.315 725 S C 0.652 175.244 174.600 -0.014 0.000 1.236 725 S CA -0.355 57.838 58.200 -0.012 0.000 1.093 725 S CB -0.563 62.632 63.200 -0.009 0.000 0.832 725 S HN 0.589 nan 8.310 nan 0.000 0.507 726 D N 4.031 124.421 120.400 -0.016 0.000 2.248 726 D HA -0.185 4.455 4.640 -0.001 0.000 0.189 726 D C 2.057 178.348 176.300 -0.016 0.000 1.011 726 D CA 2.275 56.264 54.000 -0.018 0.000 0.868 726 D CB -0.531 40.258 40.800 -0.018 0.000 0.931 726 D HN 0.648 nan 8.370 nan 0.000 0.449 727 S N 0.043 115.736 115.700 -0.012 0.000 2.414 727 S HA -0.361 4.108 4.470 -0.001 0.000 0.238 727 S C 1.946 176.542 174.600 -0.006 0.000 1.055 727 S CA 1.939 60.134 58.200 -0.008 0.000 1.174 727 S CB -0.718 62.478 63.200 -0.006 0.000 1.087 727 S HN 0.303 nan 8.310 nan 0.000 0.428 728 Q N 1.035 120.832 119.800 -0.006 0.000 2.170 728 Q HA 0.012 4.352 4.340 -0.001 0.000 0.203 728 Q C 1.902 177.898 176.000 -0.007 0.000 0.976 728 Q CA 1.303 57.104 55.803 -0.004 0.000 0.858 728 Q CB -0.560 28.176 28.738 -0.003 0.000 0.907 728 Q HN 0.703 nan 8.270 nan 0.000 0.433 729 I N -0.089 120.472 120.570 -0.015 0.000 2.208 729 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 729 I C 2.237 178.344 176.117 -0.017 0.000 1.097 729 I CA 1.027 62.313 61.300 -0.023 0.000 1.363 729 I CB -0.464 37.517 38.000 -0.033 0.000 1.051 729 I HN 0.288 nan 8.210 nan 0.000 0.413 730 L N 0.883 122.100 121.223 -0.011 0.000 2.012 730 L HA -0.292 4.047 4.340 -0.001 0.000 0.210 730 L C 2.056 178.937 176.870 0.018 0.000 1.073 730 L CA 2.071 56.911 54.840 0.000 0.000 0.748 730 L CB -0.356 41.700 42.059 -0.005 0.000 0.891 730 L HN 0.171 nan 8.230 nan 0.000 0.431 731 D N -0.820 119.589 120.400 0.015 0.000 2.144 731 D HA -0.158 4.481 4.640 -0.001 0.000 0.200 731 D C 2.276 178.600 176.300 0.040 0.000 0.978 731 D CA 0.932 54.948 54.000 0.028 0.000 0.833 731 D CB -0.010 40.802 40.800 0.020 0.000 0.961 731 D HN 0.316 nan 8.370 nan 0.000 0.470 732 L N 0.107 121.345 121.223 0.024 0.000 1.989 732 L HA -0.236 4.104 4.340 -0.001 0.000 0.211 732 L C 2.466 179.355 176.870 0.031 0.000 1.071 732 L CA 1.232 56.086 54.840 0.023 0.000 0.749 732 L CB -0.478 41.578 42.059 -0.005 0.000 0.890 732 L HN 0.025 nan 8.230 nan 0.000 0.431 733 S N 0.142 115.847 115.700 0.009 0.000 2.378 733 S HA -0.265 4.205 4.470 -0.001 0.000 0.229 733 S C 1.677 176.422 174.600 0.242 0.000 1.052 733 S CA 1.893 60.130 58.200 0.062 0.000 1.084 733 S CB -0.691 62.578 63.200 0.115 0.000 0.950 733 S HN 0.472 nan 8.310 nan 0.000 0.440 734 N N 1.225 120.043 118.700 0.198 0.000 2.104 734 N HA -0.108 4.632 4.740 -0.001 0.000 0.190 734 N C 1.760 177.375 175.510 0.174 0.000 1.024 734 N CA 1.186 54.360 53.050 0.206 0.000 0.853 734 N CB -0.281 38.271 38.487 0.109 0.000 1.008 734 N HN 0.502 nan 8.380 nan 0.000 0.424 735 R N -0.408 120.163 120.500 0.119 0.000 2.148 735 R HA 0.012 4.352 4.340 -0.001 0.000 0.223 735 R C 1.979 178.328 176.300 0.082 0.000 1.088 735 R CA 0.391 56.542 56.100 0.085 0.000 0.985 735 R CB -0.374 29.962 30.300 0.060 0.000 0.880 735 R HN 0.164 nan 8.270 nan 0.000 0.451 736 F N 0.880 120.774 119.950 -0.092 0.000 2.031 736 F HA -0.257 4.269 4.527 -0.001 0.000 0.295 736 F C 1.647 177.336 175.800 -0.184 0.000 1.133 736 F CA 1.489 59.371 58.000 -0.197 0.000 1.188 736 F CB -0.431 38.342 39.000 -0.378 0.000 0.974 736 F HN -0.128 nan 8.300 nan 0.000 0.473 737 Y N 0.920 121.372 120.300 0.252 0.000 2.271 737 Y HA -0.292 4.257 4.550 -0.001 0.000 0.284 737 Y C 2.606 178.523 175.900 0.028 0.000 1.189 737 Y CA 1.830 59.992 58.100 0.105 0.000 1.229 737 Y CB -1.773 36.740 38.460 0.088 0.000 0.973 737 Y HN 0.126 nan 8.280 nan 0.000 0.537 738 T N -0.432 114.203 114.554 0.135 0.000 2.777 738 T HA -0.151 4.198 4.350 -0.001 0.000 0.266 738 T C 1.943 176.643 174.700 -0.000 0.000 1.040 738 T CA 1.196 63.337 62.100 0.067 0.000 1.141 738 T CB -0.523 68.369 68.868 0.040 0.000 0.868 738 T HN 0.144 nan 8.240 nan 0.000 0.444 739 L N 0.315 121.485 121.223 -0.088 0.000 2.072 739 L HA 0.195 4.534 4.340 -0.001 0.000 0.205 739 L C 0.305 177.033 176.870 -0.238 0.000 1.079 739 L CA 1.373 56.111 54.840 -0.169 0.000 0.752 739 L CB -0.041 41.883 42.059 -0.224 0.000 0.906 739 L HN 0.176 nan 8.230 nan 0.000 0.436 740 I N 1.071 121.432 120.570 -0.348 0.000 2.428 740 I HA 0.291 4.460 4.170 -0.001 0.000 0.279 740 I C -2.334 173.791 176.117 0.013 0.000 1.040 740 I CA -2.329 58.805 61.300 -0.277 0.000 1.171 740 I CB 0.586 38.277 38.000 -0.515 0.000 1.312 740 I HN -0.033 nan 8.210 nan 0.000 0.470 741 P HA 0.168 nan 4.420 nan 0.000 0.269 741 P C -0.514 176.861 177.300 0.126 0.000 1.252 741 P CA 0.269 63.438 63.100 0.115 0.000 0.780 741 P CB 0.118 31.831 31.700 0.021 0.000 0.829 742 H N 0.851 120.023 119.070 0.170 0.000 2.509 742 H HA 0.350 4.905 4.556 -0.001 0.000 0.359 742 H C -0.073 175.302 175.328 0.079 0.000 1.253 742 H CA -0.269 55.872 56.048 0.156 0.000 1.373 742 H CB 0.441 30.461 29.762 0.429 0.000 1.555 742 H HN 0.289 nan 8.280 nan 0.000 0.586 743 D N 0.535 120.990 120.400 0.091 0.000 2.517 743 D HA 0.141 4.781 4.640 -0.001 0.000 0.301 743 D C -0.564 175.767 176.300 0.051 0.000 1.202 743 D CA -0.108 53.919 54.000 0.045 0.000 0.910 743 D CB -0.339 40.443 40.800 -0.029 0.000 1.021 743 D HN 0.335 nan 8.370 nan 0.000 0.499 744 F N 1.541 121.518 119.950 0.045 0.000 2.692 744 F HA 0.362 4.889 4.527 -0.001 0.000 0.303 744 F C 1.476 177.282 175.800 0.009 0.000 1.114 744 F CA 0.560 58.583 58.000 0.038 0.000 1.361 744 F CB 0.051 39.056 39.000 0.009 0.000 1.063 744 F HN 0.461 nan 8.300 nan 0.000 0.550 745 G N 1.605 110.522 108.800 0.195 0.000 2.553 745 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.242 745 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.242 745 G C -0.110 174.844 174.900 0.090 0.000 1.277 745 G CA -0.082 45.098 45.100 0.133 0.000 0.910 745 G HN 0.533 nan 8.290 nan 0.000 0.576 746 M N -2.304 117.329 119.600 0.055 0.000 2.800 746 M HA 0.596 5.075 4.480 -0.001 0.000 0.245 746 M C -0.426 175.873 176.300 -0.002 0.000 1.158 746 M CA -0.439 54.870 55.300 0.015 0.000 0.810 746 M CB 0.678 33.285 32.600 0.012 0.000 3.019 746 M HN 1.091 nan 8.290 nan 0.000 0.381 747 K N 3.129 123.518 120.400 -0.020 0.000 5.778 747 K HA -0.145 4.175 4.320 -0.001 0.000 0.585 747 K C -0.352 176.205 176.600 -0.071 0.000 1.547 747 K CA 1.125 57.386 56.287 -0.042 0.000 1.421 747 K CB 0.279 32.768 32.500 -0.018 0.000 1.834 747 K HN 0.871 nan 8.250 nan 0.000 0.313 748 K N 3.533 123.856 120.400 -0.128 0.000 2.149 748 K HA 0.332 4.651 4.320 -0.001 0.000 0.245 748 K C -2.192 174.162 176.600 -0.410 0.000 1.024 748 K CA -1.331 54.835 56.287 -0.201 0.000 0.899 748 K CB 0.005 32.398 32.500 -0.178 0.000 1.038 748 K HN 0.181 nan 8.250 nan 0.000 0.496 749 P HA 0.031 nan 4.420 nan 0.000 0.267 749 P C -2.470 174.368 177.300 -0.770 0.000 1.195 749 P CA -0.643 61.821 63.100 -1.060 0.000 0.773 749 P CB -0.820 30.112 31.700 -1.280 0.000 0.837 750 P HA 0.218 nan 4.420 nan 0.000 0.275 750 P C -0.047 177.179 177.300 -0.124 0.000 1.227 750 P CA -0.223 62.688 63.100 -0.315 0.000 0.781 750 P CB 0.454 32.013 31.700 -0.236 0.000 0.906 751 L N 3.552 124.709 121.223 -0.110 0.000 2.418 751 L HA 0.100 4.440 4.340 -0.001 0.000 0.274 751 L C 0.455 177.291 176.870 -0.057 0.000 1.135 751 L CA -0.152 54.657 54.840 -0.052 0.000 0.870 751 L CB 0.011 42.032 42.059 -0.065 0.000 1.154 751 L HN 0.274 nan 8.230 nan 0.000 0.462 752 L N 5.868 127.062 121.223 -0.048 0.000 2.480 752 L HA 0.114 4.453 4.340 -0.001 0.000 0.243 752 L C 0.713 177.511 176.870 -0.121 0.000 1.315 752 L CA -0.054 54.700 54.840 -0.143 0.000 1.231 752 L CB -0.695 41.192 42.059 -0.287 0.000 1.444 752 L HN 0.698 nan 8.230 nan 0.000 0.409 753 N N -0.558 118.085 118.700 -0.095 0.000 2.291 753 N HA 0.055 4.795 4.740 -0.001 0.000 0.244 753 N C -0.279 175.183 175.510 -0.081 0.000 1.216 753 N CA -0.269 52.732 53.050 -0.081 0.000 0.879 753 N CB 0.518 38.968 38.487 -0.061 0.000 1.167 753 N HN 0.351 nan 8.380 nan 0.000 0.515 754 N N 0.142 118.785 118.700 -0.095 0.000 2.319 754 N HA 0.396 5.135 4.740 -0.001 0.000 0.305 754 N C 0.283 175.729 175.510 -0.106 0.000 1.103 754 N CA -0.202 52.794 53.050 -0.090 0.000 0.815 754 N CB 2.468 40.904 38.487 -0.085 0.000 1.288 754 N HN 0.117 nan 8.380 nan 0.000 0.493 755 A N 2.512 125.273 122.820 -0.099 0.000 2.014 755 A HA -0.088 4.232 4.320 -0.001 0.000 0.218 755 A C 1.206 178.727 177.584 -0.104 0.000 1.163 755 A CA 1.332 53.302 52.037 -0.112 0.000 0.652 755 A CB -0.227 18.706 19.000 -0.113 0.000 0.808 755 A HN 0.768 nan 8.150 nan 0.000 0.449 756 D N 0.177 120.527 120.400 -0.083 0.000 2.092 756 D HA -0.121 4.518 4.640 -0.001 0.000 0.193 756 D C 2.031 178.285 176.300 -0.078 0.000 0.994 756 D CA 1.787 55.745 54.000 -0.069 0.000 0.828 756 D CB -0.383 40.387 40.800 -0.050 0.000 0.963 756 D HN 0.348 nan 8.370 nan 0.000 0.450 757 S N -0.193 115.453 115.700 -0.090 0.000 2.423 757 S HA -0.103 4.366 4.470 -0.001 0.000 0.231 757 S C 2.281 176.777 174.600 -0.174 0.000 1.014 757 S CA 0.827 58.960 58.200 -0.111 0.000 0.965 757 S CB -0.224 62.907 63.200 -0.115 0.000 0.785 757 S HN 0.365 nan 8.310 nan 0.000 0.495 758 V N 0.125 119.926 119.914 -0.188 0.000 2.453 758 V HA -0.152 3.967 4.120 -0.001 0.000 0.247 758 V C 2.085 178.061 176.094 -0.196 0.000 1.048 758 V CA 1.305 63.468 62.300 -0.228 0.000 1.049 758 V CB -1.012 30.677 31.823 -0.223 0.000 0.672 758 V HN 0.144 nan 8.190 nan 0.000 0.457 759 Q N 1.643 121.342 119.800 -0.168 0.000 1.954 759 Q HA -0.252 4.087 4.340 -0.001 0.000 0.215 759 Q C 2.501 178.432 176.000 -0.115 0.000 1.026 759 Q CA 3.205 58.917 55.803 -0.152 0.000 0.881 759 Q CB -1.570 27.103 28.738 -0.108 0.000 0.977 759 Q HN 0.782 nan 8.270 nan 0.000 0.416 760 A N 0.746 123.518 122.820 -0.079 0.000 1.954 760 A HA -0.287 4.032 4.320 -0.001 0.000 0.222 760 A C 1.531 179.085 177.584 -0.049 0.000 1.199 760 A CA 2.627 54.643 52.037 -0.035 0.000 0.657 760 A CB -0.545 18.453 19.000 -0.004 0.000 0.823 760 A HN 0.434 nan 8.150 nan 0.000 0.463 761 K N -0.104 120.232 120.400 -0.106 0.000 2.374 761 K HA 0.216 4.536 4.320 -0.001 0.000 0.202 761 K C 1.314 177.845 176.600 -0.115 0.000 1.040 761 K CA 0.887 57.117 56.287 -0.096 0.000 1.085 761 K CB -0.543 31.951 32.500 -0.009 0.000 0.873 761 K HN 0.521 nan 8.250 nan 0.000 0.539 762 V N -0.704 119.136 119.914 -0.122 0.000 2.379 762 V HA -0.099 4.020 4.120 -0.001 0.000 0.245 762 V C 1.980 178.063 176.094 -0.019 0.000 1.044 762 V CA 1.043 63.314 62.300 -0.047 0.000 1.036 762 V CB -0.411 31.370 31.823 -0.070 0.000 0.664 762 V HN 0.006 nan 8.190 nan 0.000 0.453 763 E N 0.162 120.328 120.200 -0.056 0.000 2.051 763 E HA -0.205 4.144 4.350 -0.001 0.000 0.192 763 E C 2.196 178.758 176.600 -0.063 0.000 0.991 763 E CA 1.679 58.083 56.400 0.007 0.000 0.799 763 E CB -0.573 29.159 29.700 0.053 0.000 0.748 763 E HN 0.510 nan 8.360 nan 0.000 0.449 764 M N 0.580 120.002 119.600 -0.296 0.000 2.147 764 M HA -0.246 4.234 4.480 -0.001 0.000 0.253 764 M C 2.252 178.302 176.300 -0.417 0.000 1.075 764 M CA 1.601 56.429 55.300 -0.787 0.000 1.085 764 M CB -0.745 31.378 32.600 -0.795 0.000 1.305 764 M HN 0.111 nan 8.290 nan 0.000 0.409 765 L N -0.586 120.475 121.223 -0.270 0.000 2.217 765 L HA -0.209 4.131 4.340 -0.001 0.000 0.211 765 L C 1.932 178.775 176.870 -0.045 0.000 1.107 765 L CA 0.682 55.331 54.840 -0.319 0.000 0.783 765 L CB -0.638 40.935 42.059 -0.810 0.000 0.919 765 L HN 0.276 nan 8.230 nan 0.000 0.442 766 D N -0.199 120.287 120.400 0.143 0.000 2.075 766 D HA -0.184 4.455 4.640 -0.001 0.000 0.196 766 D C 1.852 178.236 176.300 0.141 0.000 0.985 766 D CA 0.936 55.083 54.000 0.245 0.000 0.834 766 D CB -0.434 40.506 40.800 0.233 0.000 0.987 766 D HN 0.154 nan 8.370 nan 0.000 0.452 767 N N 0.837 119.606 118.700 0.117 0.000 2.036 767 N HA -0.155 4.584 4.740 -0.001 0.000 0.199 767 N C 2.108 177.680 175.510 0.104 0.000 1.036 767 N CA 0.938 54.066 53.050 0.131 0.000 0.870 767 N CB -0.421 38.206 38.487 0.234 0.000 1.055 767 N HN 0.194 nan 8.380 nan 0.000 0.436 768 L N 0.951 122.209 121.223 0.057 0.000 2.187 768 L HA -0.157 4.183 4.340 -0.001 0.000 0.213 768 L C 2.409 179.302 176.870 0.039 0.000 1.100 768 L CA 0.611 55.471 54.840 0.034 0.000 0.765 768 L CB -0.474 41.564 42.059 -0.035 0.000 0.904 768 L HN 0.205 nan 8.230 nan 0.000 0.437 769 L N -0.307 120.953 121.223 0.063 0.000 2.131 769 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 769 L C 2.171 179.075 176.870 0.055 0.000 1.092 769 L CA 1.057 55.945 54.840 0.079 0.000 0.759 769 L CB -0.469 41.667 42.059 0.129 0.000 0.903 769 L HN 0.346 nan 8.230 nan 0.000 0.435 770 D N 0.041 120.472 120.400 0.050 0.000 2.162 770 D HA -0.082 4.557 4.640 -0.001 0.000 0.203 770 D C 2.254 178.572 176.300 0.032 0.000 0.967 770 D CA 0.998 55.014 54.000 0.026 0.000 0.840 770 D CB 0.048 40.852 40.800 0.008 0.000 0.972 770 D HN 0.318 nan 8.370 nan 0.000 0.482 771 I N 1.292 121.896 120.570 0.055 0.000 2.530 771 I HA -0.198 3.971 4.170 -0.001 0.000 0.257 771 I C 2.395 178.568 176.117 0.093 0.000 1.179 771 I CA 0.847 62.188 61.300 0.068 0.000 1.440 771 I CB -0.085 37.956 38.000 0.069 0.000 1.087 771 I HN -0.044 nan 8.210 nan 0.000 0.440 772 E N 0.842 121.089 120.200 0.079 0.000 2.072 772 E HA -0.169 4.180 4.350 -0.001 0.000 0.190 772 E C 2.279 178.952 176.600 0.122 0.000 0.982 772 E CA 1.104 57.577 56.400 0.123 0.000 0.803 772 E CB -0.054 29.696 29.700 0.084 0.000 0.755 772 E HN 0.334 nan 8.360 nan 0.000 0.453 773 V N 0.965 120.909 119.914 0.050 0.000 2.379 773 V HA -0.164 3.956 4.120 -0.001 0.000 0.245 773 V C 2.360 178.423 176.094 -0.052 0.000 1.044 773 V CA 1.979 64.280 62.300 0.001 0.000 1.036 773 V CB -0.611 31.200 31.823 -0.019 0.000 0.664 773 V HN 0.341 nan 8.190 nan 0.000 0.453 774 A N -0.231 122.545 122.820 -0.073 0.000 1.863 774 A HA -0.376 3.944 4.320 -0.001 0.000 0.218 774 A C 2.189 179.724 177.584 -0.082 0.000 1.233 774 A CA 2.721 54.659 52.037 -0.164 0.000 0.655 774 A CB -1.581 17.355 19.000 -0.106 0.000 0.839 774 A HN 0.854 nan 8.150 nan 0.000 0.454 775 Y N 0.753 121.029 120.300 -0.038 0.000 2.139 775 Y HA -0.263 4.286 4.550 -0.001 0.000 0.282 775 Y C 2.904 178.810 175.900 0.011 0.000 1.179 775 Y CA 2.136 60.239 58.100 0.004 0.000 1.161 775 Y CB -0.538 37.925 38.460 0.006 0.000 0.970 775 Y HN 0.314 nan 8.280 nan 0.000 0.511 776 S N -0.477 115.126 115.700 -0.163 0.000 2.382 776 S HA -0.137 4.332 4.470 -0.001 0.000 0.228 776 S C 1.947 176.453 174.600 -0.157 0.000 1.027 776 S CA 1.179 59.273 58.200 -0.177 0.000 0.991 776 S CB -0.483 62.695 63.200 -0.036 0.000 0.823 776 S HN 0.438 nan 8.310 nan 0.000 0.469 777 L N 1.555 122.711 121.223 -0.112 0.000 2.017 777 L HA -0.004 4.336 4.340 -0.001 0.000 0.208 777 L C 1.538 178.415 176.870 0.012 0.000 1.073 777 L CA 1.307 56.125 54.840 -0.037 0.000 0.745 777 L CB -1.433 40.594 42.059 -0.053 0.000 0.894 777 L HN 0.363 nan 8.230 nan 0.000 0.432 778 L N 0.618 121.841 121.223 -0.001 0.000 2.962 778 L HA -0.111 4.228 4.340 -0.001 0.000 0.263 778 L C 1.983 178.744 176.870 -0.181 0.000 1.152 778 L CA 0.952 55.768 54.840 -0.041 0.000 0.954 778 L CB -1.471 40.573 42.059 -0.026 0.000 1.213 778 L HN 0.470 nan 8.230 nan 0.000 0.422 779 R N -2.023 118.371 120.500 -0.175 0.000 2.493 779 R HA 0.254 4.593 4.340 -0.001 0.000 0.177 779 R C 2.125 178.392 176.300 -0.056 0.000 0.861 779 R CA 0.557 56.579 56.100 -0.130 0.000 1.083 779 R CB -0.936 29.264 30.300 -0.168 0.000 1.328 779 R HN 0.073 nan 8.270 nan 0.000 0.615 780 G N 0.560 109.333 108.800 -0.046 0.000 2.740 780 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.224 780 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.224 780 G C 1.129 176.026 174.900 -0.004 0.000 1.156 780 G CA 2.360 47.449 45.100 -0.019 0.000 0.766 780 G HN 0.711 nan 8.290 nan 0.000 0.623 781 G N -2.047 106.755 108.800 0.004 0.000 3.532 781 G HA2 0.006 3.966 3.960 -0.001 0.000 0.196 781 G HA3 0.006 3.966 3.960 -0.001 0.000 0.196 781 G C 1.015 175.923 174.900 0.013 0.000 2.074 781 G CA 0.782 45.888 45.100 0.011 0.000 1.323 781 G HN 1.700 nan 8.290 nan 0.000 0.439 782 S N 0.691 116.394 115.700 0.004 0.000 2.941 782 S HA 0.468 4.937 4.470 -0.001 0.000 0.251 782 S C 0.620 175.223 174.600 0.004 0.000 1.029 782 S CA 1.012 59.215 58.200 0.005 0.000 1.062 782 S CB 1.044 64.246 63.200 0.003 0.000 0.977 782 S HN 0.654 nan 8.310 nan 0.000 0.552 783 D N 2.605 123.008 120.400 0.005 0.000 2.202 783 D HA -0.111 4.528 4.640 -0.001 0.000 0.214 783 D C 0.673 176.975 176.300 0.005 0.000 0.967 783 D CA 0.503 54.506 54.000 0.005 0.000 0.871 783 D CB -0.444 40.359 40.800 0.005 0.000 1.020 783 D HN 0.403 nan 8.370 nan 0.000 0.474 784 D N 1.023 121.427 120.400 0.006 0.000 3.264 784 D HA -0.210 4.430 4.640 -0.001 0.000 0.213 784 D C 1.072 177.374 176.300 0.005 0.000 1.112 784 D CA 0.832 54.836 54.000 0.006 0.000 0.777 784 D CB 0.696 41.502 40.800 0.009 0.000 1.156 784 D HN 0.251 nan 8.370 nan 0.000 0.556 785 S N 2.399 118.102 115.700 0.004 0.000 2.481 785 S HA -0.239 4.231 4.470 -0.001 0.000 0.253 785 S C 1.494 176.096 174.600 0.003 0.000 0.998 785 S CA 1.570 59.772 58.200 0.003 0.000 0.972 785 S CB -0.159 63.043 63.200 0.004 0.000 0.751 785 S HN 0.474 nan 8.310 nan 0.000 0.515 786 S N -0.581 115.121 115.700 0.004 0.000 2.629 786 S HA 0.418 4.888 4.470 -0.001 0.000 0.236 786 S C 0.209 174.811 174.600 0.003 0.000 1.010 786 S CA -0.560 57.642 58.200 0.004 0.000 0.981 786 S CB -0.006 63.197 63.200 0.005 0.000 0.919 786 S HN 0.526 nan 8.310 nan 0.000 0.514 787 K N 2.043 122.445 120.400 0.003 0.000 3.262 787 K HA 0.101 4.420 4.320 -0.001 0.000 0.166 787 K C -1.391 175.206 176.600 -0.004 0.000 1.091 787 K CA -0.198 56.090 56.287 0.002 0.000 0.798 787 K CB 0.096 32.602 32.500 0.010 0.000 0.953 787 K HN 0.135 nan 8.250 nan 0.000 0.588 788 D N 2.084 122.479 120.400 -0.009 0.000 3.898 788 D HA -0.143 4.496 4.640 -0.001 0.000 0.217 788 D C -1.588 174.695 176.300 -0.028 0.000 1.023 788 D CA 0.090 54.080 54.000 -0.018 0.000 1.163 788 D CB 0.551 41.339 40.800 -0.020 0.000 0.753 788 D HN 0.239 nan 8.370 nan 0.000 0.386 789 P HA -0.282 nan 4.420 nan 0.000 0.245 789 P C 1.700 178.955 177.300 -0.076 0.000 0.756 789 P CA 1.340 64.410 63.100 -0.050 0.000 1.075 789 P CB -0.115 31.558 31.700 -0.046 0.000 0.774 790 I N -0.752 119.766 120.570 -0.086 0.000 2.315 790 I HA -0.236 3.934 4.170 -0.001 0.000 0.251 790 I C 1.727 177.798 176.117 -0.076 0.000 1.125 790 I CA 1.844 63.077 61.300 -0.112 0.000 1.392 790 I CB -1.063 36.882 38.000 -0.092 0.000 1.065 790 I HN 0.046 nan 8.210 nan 0.000 0.424 791 D N -0.859 119.513 120.400 -0.046 0.000 2.162 791 D HA -0.079 4.561 4.640 -0.001 0.000 0.203 791 D C 2.380 178.721 176.300 0.069 0.000 0.967 791 D CA 0.824 54.826 54.000 0.004 0.000 0.840 791 D CB -0.663 40.120 40.800 -0.028 0.000 0.972 791 D HN 0.205 nan 8.370 nan 0.000 0.482 792 V N 1.273 121.200 119.914 0.022 0.000 2.407 792 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 792 V C 1.637 177.757 176.094 0.045 0.000 1.055 792 V CA 1.628 63.948 62.300 0.035 0.000 1.049 792 V CB -0.344 31.488 31.823 0.015 0.000 0.662 792 V HN 0.052 nan 8.190 nan 0.000 0.455 793 N N -0.009 118.681 118.700 -0.016 0.000 2.005 793 N HA -0.285 4.455 4.740 -0.001 0.000 0.199 793 N C 1.690 177.281 175.510 0.134 0.000 1.054 793 N CA 2.463 55.493 53.050 -0.033 0.000 0.864 793 N CB -1.056 37.159 38.487 -0.453 0.000 1.063 793 N HN 0.650 nan 8.380 nan 0.000 0.428 794 Y N 1.776 122.065 120.300 -0.018 0.000 2.133 794 Y HA -0.298 4.251 4.550 -0.001 0.000 0.279 794 Y C 2.036 177.970 175.900 0.057 0.000 1.209 794 Y CA 2.047 60.168 58.100 0.035 0.000 1.152 794 Y CB -0.319 38.145 38.460 0.006 0.000 0.961 794 Y HN 0.310 nan 8.280 nan 0.000 0.512 795 E N -0.673 119.616 120.200 0.149 0.000 2.265 795 E HA -0.190 4.160 4.350 -0.001 0.000 0.196 795 E C 1.759 178.363 176.600 0.007 0.000 0.996 795 E CA 1.288 57.715 56.400 0.044 0.000 0.832 795 E CB -0.054 29.697 29.700 0.083 0.000 0.756 795 E HN 0.538 nan 8.360 nan 0.000 0.491 796 K N 0.080 120.510 120.400 0.049 0.000 2.334 796 K HA 0.148 4.468 4.320 -0.001 0.000 0.195 796 K C 1.562 178.187 176.600 0.042 0.000 1.045 796 K CA -0.095 56.221 56.287 0.049 0.000 1.004 796 K CB 0.311 32.858 32.500 0.077 0.000 0.837 796 K HN 0.016 nan 8.250 nan 0.000 0.510 797 L N 2.865 124.135 121.223 0.078 0.000 2.772 797 L HA -0.132 4.207 4.340 -0.001 0.000 0.243 797 L C 0.275 177.099 176.870 -0.076 0.000 1.187 797 L CA 0.701 55.555 54.840 0.025 0.000 0.844 797 L CB -0.575 41.495 42.059 0.019 0.000 0.985 797 L HN 0.236 nan 8.230 nan 0.000 0.459 798 K N 0.525 120.873 120.400 -0.087 0.000 2.361 798 K HA 0.043 4.363 4.320 -0.001 0.000 0.283 798 K C 0.020 176.514 176.600 -0.176 0.000 1.078 798 K CA 0.219 56.413 56.287 -0.156 0.000 1.041 798 K CB 0.694 33.139 32.500 -0.091 0.000 0.932 798 K HN -0.093 nan 8.250 nan 0.000 0.462 799 T N 1.028 115.390 114.554 -0.320 0.000 2.676 799 T HA 0.269 4.619 4.350 -0.001 0.000 0.269 799 T C -1.479 173.141 174.700 -0.133 0.000 0.952 799 T CA -0.648 61.322 62.100 -0.217 0.000 1.040 799 T CB 1.512 70.256 68.868 -0.207 0.000 1.352 799 T HN 0.694 nan 8.240 nan 0.000 0.554 800 D N 0.763 121.152 120.400 -0.020 0.000 2.381 800 D HA 0.334 4.974 4.640 -0.001 0.000 0.245 800 D C -0.073 176.330 176.300 0.172 0.000 1.297 800 D CA -0.255 53.809 54.000 0.106 0.000 0.931 800 D CB 0.152 41.009 40.800 0.094 0.000 1.334 800 D HN 0.486 nan 8.370 nan 0.000 0.535 801 I N 1.920 122.655 120.570 0.275 0.000 3.078 801 I HA 0.183 4.352 4.170 -0.001 0.000 0.296 801 I C 0.500 176.842 176.117 0.375 0.000 1.195 801 I CA -0.521 60.934 61.300 0.258 0.000 1.542 801 I CB -0.568 37.503 38.000 0.118 0.000 1.414 801 I HN -0.068 nan 8.210 nan 0.000 0.598 802 K N 1.866 122.437 120.400 0.286 0.000 2.180 802 K HA 0.417 4.736 4.320 -0.001 0.000 0.251 802 K C -0.133 176.611 176.600 0.239 0.000 1.014 802 K CA -0.495 55.934 56.287 0.237 0.000 0.913 802 K CB 1.908 34.501 32.500 0.155 0.000 1.008 802 K HN 0.045 nan 8.250 nan 0.000 0.490 803 V N 1.637 121.630 119.914 0.131 0.000 2.394 803 V HA 0.146 4.266 4.120 -0.001 0.000 0.282 803 V C 0.163 176.261 176.094 0.007 0.000 1.031 803 V CA -1.062 61.256 62.300 0.031 0.000 0.881 803 V CB 1.603 33.398 31.823 -0.046 0.000 0.982 803 V HN 0.363 nan 8.190 nan 0.000 0.451 804 V N 4.864 124.766 119.914 -0.021 0.000 2.302 804 V HA 0.041 4.160 4.120 -0.001 0.000 0.244 804 V C 0.976 177.044 176.094 -0.044 0.000 1.160 804 V CA -0.136 62.163 62.300 -0.002 0.000 1.127 804 V CB -0.213 31.619 31.823 0.014 0.000 1.253 804 V HN 1.062 nan 8.190 nan 0.000 0.496 805 D N 5.611 125.996 120.400 -0.026 0.000 8.267 805 D HA -0.226 4.413 4.640 -0.001 0.000 0.138 805 D C 1.725 178.001 176.300 -0.041 0.000 1.262 805 D CA 0.118 54.101 54.000 -0.029 0.000 0.885 805 D CB 0.559 41.353 40.800 -0.011 0.000 1.723 805 D HN 0.693 nan 8.370 nan 0.000 0.984 806 R N 2.863 123.331 120.500 -0.054 0.000 2.438 806 R HA -0.196 4.144 4.340 -0.001 0.000 0.227 806 R C 0.031 176.304 176.300 -0.044 0.000 1.153 806 R CA 1.605 57.670 56.100 -0.057 0.000 1.059 806 R CB -0.776 29.486 30.300 -0.064 0.000 0.831 806 R HN 0.480 nan 8.270 nan 0.000 0.487 807 D N -1.013 119.366 120.400 -0.034 0.000 2.582 807 D HA 0.038 4.678 4.640 -0.001 0.000 0.246 807 D C -0.248 176.038 176.300 -0.023 0.000 1.334 807 D CA -0.265 53.718 54.000 -0.029 0.000 0.805 807 D CB 0.516 41.301 40.800 -0.025 0.000 1.087 807 D HN 0.220 nan 8.370 nan 0.000 0.499 808 S N -0.358 115.328 115.700 -0.022 0.000 2.617 808 S HA 0.150 4.620 4.470 -0.001 0.000 0.269 808 S C 1.238 175.826 174.600 -0.020 0.000 1.292 808 S CA -0.685 57.506 58.200 -0.015 0.000 1.010 808 S CB 2.335 65.532 63.200 -0.006 0.000 0.944 808 S HN 0.139 nan 8.310 nan 0.000 0.536 809 E N 1.294 121.486 120.200 -0.013 0.000 2.070 809 E HA -0.292 4.057 4.350 -0.001 0.000 0.197 809 E C 1.948 178.531 176.600 -0.029 0.000 1.004 809 E CA 1.938 58.328 56.400 -0.017 0.000 0.805 809 E CB -0.331 29.363 29.700 -0.010 0.000 0.744 809 E HN 0.941 nan 8.360 nan 0.000 0.451 810 E N 0.287 120.475 120.200 -0.019 0.000 2.065 810 E HA -0.271 4.078 4.350 -0.001 0.000 0.201 810 E C 2.007 178.525 176.600 -0.138 0.000 1.016 810 E CA 1.471 57.837 56.400 -0.057 0.000 0.818 810 E CB -0.497 29.215 29.700 0.021 0.000 0.749 810 E HN 0.277 nan 8.360 nan 0.000 0.453 811 A N 1.062 123.819 122.820 -0.105 0.000 2.172 811 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 811 A C 1.972 179.517 177.584 -0.065 0.000 1.154 811 A CA 1.177 53.152 52.037 -0.103 0.000 0.701 811 A CB -0.293 18.659 19.000 -0.080 0.000 0.789 811 A HN 0.269 nan 8.150 nan 0.000 0.465 812 E N 0.294 120.463 120.200 -0.050 0.000 2.005 812 E HA -0.135 4.214 4.350 -0.001 0.000 0.191 812 E C 1.977 178.561 176.600 -0.026 0.000 0.987 812 E CA 1.270 57.650 56.400 -0.033 0.000 0.814 812 E CB -0.509 29.175 29.700 -0.026 0.000 0.772 812 E HN 0.696 nan 8.360 nan 0.000 0.453 813 I N 1.537 122.085 120.570 -0.038 0.000 2.236 813 I HA -0.303 3.867 4.170 -0.001 0.000 0.249 813 I C 2.552 178.667 176.117 -0.004 0.000 1.102 813 I CA 1.157 62.435 61.300 -0.036 0.000 1.365 813 I CB -0.464 37.495 38.000 -0.067 0.000 1.051 813 I HN 0.070 nan 8.210 nan 0.000 0.420 814 I N 0.369 120.918 120.570 -0.035 0.000 2.179 814 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 814 I C 2.705 178.909 176.117 0.145 0.000 1.088 814 I CA 1.374 62.698 61.300 0.041 0.000 1.357 814 I CB -0.526 37.410 38.000 -0.106 0.000 1.051 814 I HN 0.157 nan 8.210 nan 0.000 0.409 815 R N 0.727 121.260 120.500 0.055 0.000 2.127 815 R HA -0.162 4.177 4.340 -0.001 0.000 0.238 815 R C 2.291 178.645 176.300 0.090 0.000 1.134 815 R CA 0.985 57.118 56.100 0.056 0.000 0.975 815 R CB -0.227 30.073 30.300 -0.001 0.000 0.865 815 R HN 0.253 nan 8.270 nan 0.000 0.447 816 K N 0.051 120.507 120.400 0.094 0.000 2.025 816 K HA -0.143 4.177 4.320 -0.001 0.000 0.207 816 K C 1.907 178.647 176.600 0.233 0.000 1.049 816 K CA 1.236 57.591 56.287 0.112 0.000 0.933 816 K CB -0.610 31.926 32.500 0.060 0.000 0.714 816 K HN 0.151 nan 8.250 nan 0.000 0.438 817 Y N 1.904 122.269 120.300 0.109 0.000 2.040 817 Y HA -0.268 4.282 4.550 -0.001 0.000 0.275 817 Y C 2.422 178.586 175.900 0.440 0.000 1.171 817 Y CA 0.993 59.243 58.100 0.250 0.000 1.123 817 Y CB -0.840 37.702 38.460 0.137 0.000 0.963 817 Y HN -0.228 nan 8.280 nan 0.000 0.493 818 V N -0.067 120.126 119.914 0.465 0.000 2.287 818 V HA -0.349 3.771 4.120 -0.001 0.000 0.248 818 V C 2.249 178.363 176.094 0.034 0.000 1.053 818 V CA 2.293 64.647 62.300 0.090 0.000 1.027 818 V CB -0.696 31.086 31.823 -0.067 0.000 0.646 818 V HN 0.212 nan 8.190 nan 0.000 0.447 819 K N 1.431 121.853 120.400 0.035 0.000 1.965 819 K HA -0.171 4.148 4.320 -0.001 0.000 0.220 819 K C 1.774 178.402 176.600 0.048 0.000 1.046 819 K CA 2.203 58.476 56.287 -0.022 0.000 0.974 819 K CB -0.870 31.614 32.500 -0.026 0.000 0.738 819 K HN 0.811 nan 8.250 nan 0.000 0.444 820 N N -0.270 118.487 118.700 0.095 0.000 2.550 820 N HA -0.108 4.632 4.740 -0.001 0.000 0.186 820 N C 0.448 176.026 175.510 0.114 0.000 1.110 820 N CA 1.113 54.220 53.050 0.094 0.000 0.912 820 N CB -0.133 38.403 38.487 0.082 0.000 0.968 820 N HN 0.227 nan 8.380 nan 0.000 0.448 821 T N -2.607 112.031 114.554 0.139 0.000 3.273 821 T HA 0.041 4.390 4.350 -0.001 0.000 0.254 821 T C 0.172 174.809 174.700 -0.105 0.000 1.002 821 T CA -0.639 61.504 62.100 0.072 0.000 0.913 821 T CB -0.582 68.375 68.868 0.148 0.000 1.056 821 T HN 0.191 nan 8.240 nan 0.000 0.576 822 H N 1.394 120.358 119.070 -0.178 0.000 2.897 822 H HA 0.494 5.049 4.556 -0.001 0.000 0.347 822 H C 0.171 175.388 175.328 -0.185 0.000 1.068 822 H CA 0.696 56.589 56.048 -0.258 0.000 1.426 822 H CB 0.963 30.577 29.762 -0.246 0.000 1.410 822 H HN 0.624 nan 8.280 nan 0.000 0.597 823 A N 2.314 124.987 122.820 -0.245 0.000 2.469 823 A HA 0.240 4.560 4.320 -0.001 0.000 0.299 823 A C 1.366 179.066 177.584 0.193 0.000 1.098 823 A CA -0.103 51.946 52.037 0.019 0.000 0.737 823 A CB 1.002 19.972 19.000 -0.050 0.000 1.312 823 A HN 0.781 nan 8.150 nan 0.000 0.414 824 T N -0.990 113.679 114.554 0.192 0.000 2.624 824 T HA -0.232 4.118 4.350 -0.001 0.000 0.268 824 T C 1.379 176.226 174.700 0.246 0.000 1.041 824 T CA 2.837 65.051 62.100 0.191 0.000 1.159 824 T CB -1.241 67.712 68.868 0.142 0.000 0.863 824 T HN 1.602 nan 8.240 nan 0.000 0.434 825 T N 0.276 114.998 114.554 0.281 0.000 3.658 825 T HA 0.107 4.457 4.350 -0.001 0.000 0.250 825 T C 0.373 175.198 174.700 0.208 0.000 1.060 825 T CA 0.309 62.529 62.100 0.201 0.000 0.962 825 T CB -0.995 67.929 68.868 0.093 0.000 1.075 825 T HN 0.954 nan 8.240 nan 0.000 0.610 826 H N -2.164 117.000 119.070 0.158 0.000 3.856 826 H HA 0.241 4.796 4.556 -0.001 0.000 0.202 826 H C -1.460 173.979 175.328 0.185 0.000 1.203 826 H CA -1.698 54.440 56.048 0.150 0.000 1.280 826 H CB -1.893 27.952 29.762 0.139 0.000 2.859 826 H HN 0.339 nan 8.280 nan 0.000 0.526 827 N N 1.514 120.370 118.700 0.261 0.000 2.589 827 N HA 0.592 5.331 4.740 -0.001 0.000 0.232 827 N C -0.619 175.029 175.510 0.230 0.000 1.015 827 N CA 0.006 53.176 53.050 0.200 0.000 0.931 827 N CB 1.377 39.937 38.487 0.121 0.000 1.150 827 N HN 0.553 nan 8.380 nan 0.000 0.512 828 A N 3.590 126.619 122.820 0.349 0.000 2.943 828 A HA 0.436 4.756 4.320 -0.001 0.000 0.327 828 A C -1.030 176.742 177.584 0.313 0.000 1.141 828 A CA -0.666 51.524 52.037 0.255 0.000 0.773 828 A CB -0.461 18.615 19.000 0.127 0.000 1.143 828 A HN 0.786 nan 8.150 nan 0.000 0.463 829 Y N -1.094 119.244 120.300 0.063 0.000 2.762 829 Y HA -0.022 4.528 4.550 -0.001 0.000 0.041 829 Y C -2.229 173.687 175.900 0.027 0.000 2.119 829 Y CA -1.047 57.078 58.100 0.040 0.000 1.264 829 Y CB -1.288 37.061 38.460 -0.185 0.000 1.945 829 Y HN 0.396 nan 8.280 nan 0.000 0.271 830 D N 4.467 124.832 120.400 -0.058 0.000 2.269 830 D HA 0.749 5.389 4.640 -0.001 0.000 0.244 830 D C -0.457 175.639 176.300 -0.339 0.000 0.992 830 D CA -0.431 53.380 54.000 -0.315 0.000 0.894 830 D CB 2.068 42.717 40.800 -0.251 0.000 1.248 830 D HN 0.442 nan 8.370 nan 0.000 0.468 831 L N 0.585 121.479 121.223 -0.549 0.000 2.397 831 L HA 0.578 4.918 4.340 -0.001 0.000 0.266 831 L C 0.019 176.689 176.870 -0.333 0.000 1.040 831 L CA -0.344 54.212 54.840 -0.472 0.000 0.800 831 L CB 0.677 42.409 42.059 -0.545 0.000 1.324 831 L HN 0.351 nan 8.230 nan 0.000 0.469 832 E N -1.042 118.964 120.200 -0.324 0.000 2.378 832 E HA 0.447 4.796 4.350 -0.001 0.000 0.283 832 E C -1.913 174.592 176.600 -0.160 0.000 0.979 832 E CA -0.497 55.784 56.400 -0.199 0.000 0.795 832 E CB 2.378 32.008 29.700 -0.117 0.000 1.221 832 E HN 0.206 nan 8.360 nan 0.000 0.428 833 V N 5.129 124.972 119.914 -0.118 0.000 2.347 833 V HA 0.256 4.375 4.120 -0.001 0.000 0.280 833 V C 0.833 176.887 176.094 -0.067 0.000 1.021 833 V CA -0.441 61.805 62.300 -0.091 0.000 0.847 833 V CB 0.850 32.623 31.823 -0.083 0.000 0.990 833 V HN 0.637 nan 8.190 nan 0.000 0.444 834 I N 0.463 121.003 120.570 -0.050 0.000 3.445 834 I HA 0.387 4.557 4.170 -0.001 0.000 0.288 834 I C -0.026 176.031 176.117 -0.100 0.000 1.198 834 I CA 0.474 61.745 61.300 -0.049 0.000 1.417 834 I CB -0.193 37.802 38.000 -0.009 0.000 1.205 834 I HN 0.448 nan 8.210 nan 0.000 0.448 835 D N 1.507 121.837 120.400 -0.116 0.000 2.575 835 D HA 0.591 5.231 4.640 -0.001 0.000 0.236 835 D C -0.381 175.714 176.300 -0.343 0.000 1.075 835 D CA -0.178 53.608 54.000 -0.358 0.000 0.860 835 D CB 2.890 43.263 40.800 -0.712 0.000 1.475 835 D HN -0.073 nan 8.370 nan 0.000 0.474 836 I N 1.689 121.990 120.570 -0.449 0.000 2.410 836 I HA 0.358 4.528 4.170 -0.001 0.000 0.286 836 I C -0.859 175.160 176.117 -0.163 0.000 1.009 836 I CA -0.654 60.529 61.300 -0.195 0.000 1.111 836 I CB 0.682 38.618 38.000 -0.106 0.000 1.262 836 I HN 0.116 nan 8.210 nan 0.000 0.443 837 F N 4.811 124.858 119.950 0.160 0.000 2.492 837 F HA 0.494 5.020 4.527 -0.001 0.000 0.327 837 F C 0.206 176.208 175.800 0.336 0.000 1.079 837 F CA -0.942 57.175 58.000 0.196 0.000 0.967 837 F CB 1.535 40.628 39.000 0.156 0.000 1.169 837 F HN 0.306 nan 8.300 nan 0.000 0.472 838 K N 2.992 123.667 120.400 0.457 0.000 2.206 838 K HA 0.746 5.066 4.320 -0.001 0.000 0.264 838 K C -1.487 175.206 176.600 0.155 0.000 0.967 838 K CA -0.373 56.070 56.287 0.259 0.000 0.844 838 K CB 0.957 33.563 32.500 0.177 0.000 1.099 838 K HN 0.628 nan 8.250 nan 0.000 0.441 839 I N 0.199 120.793 120.570 0.040 0.000 2.439 839 I HA 0.486 4.655 4.170 -0.001 0.000 0.285 839 I C -0.929 175.175 176.117 -0.022 0.000 1.021 839 I CA -0.908 60.411 61.300 0.032 0.000 1.091 839 I CB 2.100 40.121 38.000 0.036 0.000 1.242 839 I HN 0.512 nan 8.210 nan 0.000 0.439 840 E N 5.549 125.745 120.200 -0.006 0.000 2.173 840 E HA 0.347 4.696 4.350 -0.001 0.000 0.249 840 E C -0.631 175.956 176.600 -0.021 0.000 0.923 840 E CA -0.502 55.883 56.400 -0.026 0.000 0.754 840 E CB 0.684 30.373 29.700 -0.018 0.000 1.177 840 E HN 0.409 nan 8.360 nan 0.000 0.430 841 R N 2.632 123.115 120.500 -0.029 0.000 2.583 841 R HA -0.035 4.304 4.340 -0.001 0.000 0.274 841 R C 0.299 176.583 176.300 -0.026 0.000 0.998 841 R CA 0.243 56.325 56.100 -0.030 0.000 1.081 841 R CB 0.097 30.380 30.300 -0.028 0.000 0.940 841 R HN 0.608 nan 8.270 nan 0.000 0.413 842 E N 1.458 121.638 120.200 -0.033 0.000 2.492 842 E HA -0.021 4.329 4.350 -0.001 0.000 0.266 842 E C 1.024 177.619 176.600 -0.010 0.000 1.047 842 E CA 0.208 56.596 56.400 -0.020 0.000 0.968 842 E CB 0.244 29.930 29.700 -0.024 0.000 0.960 842 E HN 0.721 nan 8.360 nan 0.000 0.452 843 G N 2.096 110.896 108.800 0.001 0.000 2.623 843 G HA2 -0.516 3.444 3.960 -0.001 0.000 0.241 843 G HA3 -0.516 3.444 3.960 -0.001 0.000 0.241 843 G C 1.076 175.988 174.900 0.021 0.000 1.114 843 G CA 0.624 45.730 45.100 0.011 0.000 0.682 843 G HN 0.733 nan 8.290 nan 0.000 0.524 844 E N 0.037 120.245 120.200 0.013 0.000 2.153 844 E HA -0.132 4.218 4.350 -0.001 0.000 0.194 844 E C 2.508 179.142 176.600 0.056 0.000 0.988 844 E CA 1.486 57.898 56.400 0.020 0.000 0.811 844 E CB -0.284 29.408 29.700 -0.013 0.000 0.746 844 E HN 0.708 nan 8.360 nan 0.000 0.466 845 C N 0.814 120.144 119.300 0.049 0.000 2.466 845 C HA -0.047 4.412 4.460 -0.001 0.000 0.278 845 C C 2.566 177.625 174.990 0.116 0.000 1.288 845 C CA -0.028 59.043 59.018 0.088 0.000 1.722 845 C CB -0.745 27.024 27.740 0.048 0.000 2.017 845 C HN 0.479 nan 8.230 nan 0.000 0.488 846 Q N 1.387 121.232 119.800 0.074 0.000 1.943 846 Q HA -0.287 4.052 4.340 -0.001 0.000 0.213 846 Q C 2.325 178.383 176.000 0.097 0.000 1.017 846 Q CA 2.513 58.358 55.803 0.069 0.000 0.874 846 Q CB -0.663 28.104 28.738 0.048 0.000 0.960 846 Q HN 0.826 nan 8.270 nan 0.000 0.417 847 R N -0.640 119.921 120.500 0.102 0.000 2.241 847 R HA -0.155 4.184 4.340 -0.001 0.000 0.224 847 R C 2.020 178.445 176.300 0.208 0.000 1.101 847 R CA 1.442 57.618 56.100 0.127 0.000 0.995 847 R CB -0.779 29.580 30.300 0.098 0.000 0.870 847 R HN 0.245 nan 8.270 nan 0.000 0.463 848 Y N 2.917 123.258 120.300 0.068 0.000 2.509 848 Y HA -0.075 4.475 4.550 -0.001 0.000 0.293 848 Y C 1.893 177.874 175.900 0.135 0.000 1.133 848 Y CA 1.129 59.289 58.100 0.099 0.000 1.283 848 Y CB 0.065 38.547 38.460 0.037 0.000 1.001 848 Y HN 0.221 nan 8.280 nan 0.000 0.555 849 K N -0.497 119.922 120.400 0.031 0.000 2.097 849 K HA -0.043 4.276 4.320 -0.001 0.000 0.205 849 K C -0.812 175.671 176.600 -0.195 0.000 1.050 849 K CA 0.984 57.201 56.287 -0.117 0.000 0.938 849 K CB -1.622 30.861 32.500 -0.027 0.000 0.718 849 K HN 0.178 nan 8.250 nan 0.000 0.442 850 P HA -0.170 nan 4.420 nan 0.000 0.218 850 P C 0.723 177.713 177.300 -0.516 0.000 1.154 850 P CA 1.437 64.354 63.100 -0.305 0.000 0.872 850 P CB -0.143 31.395 31.700 -0.270 0.000 0.790 851 F N -1.273 118.463 119.950 -0.357 0.000 2.780 851 F HA 0.053 4.580 4.527 -0.001 0.000 0.299 851 F C 2.174 177.628 175.800 -0.577 0.000 1.146 851 F CA 0.467 58.218 58.000 -0.415 0.000 1.428 851 F CB -0.336 38.486 39.000 -0.296 0.000 1.115 851 F HN -0.211 nan 8.300 nan 0.000 0.583 852 K N 0.538 120.584 120.400 -0.590 0.000 2.147 852 K HA -0.129 4.190 4.320 -0.001 0.000 0.205 852 K C 1.537 178.023 176.600 -0.190 0.000 1.049 852 K CA 1.144 57.221 56.287 -0.351 0.000 0.936 852 K CB -0.153 32.191 32.500 -0.259 0.000 0.722 852 K HN 0.211 nan 8.250 nan 0.000 0.446 853 Q N 0.949 120.618 119.800 -0.219 0.000 2.515 853 Q HA -0.005 4.334 4.340 -0.001 0.000 0.214 853 Q C 0.161 176.072 176.000 -0.148 0.000 0.971 853 Q CA 0.243 55.944 55.803 -0.170 0.000 0.952 853 Q CB -0.327 28.302 28.738 -0.182 0.000 0.999 853 Q HN 0.212 nan 8.270 nan 0.000 0.524 854 L N -3.844 117.301 121.223 -0.130 0.000 2.319 854 L HA 0.493 4.832 4.340 -0.001 0.000 0.267 854 L C 0.102 176.985 176.870 0.022 0.000 1.011 854 L CA -1.523 53.276 54.840 -0.069 0.000 0.818 854 L CB 0.333 42.328 42.059 -0.106 0.000 1.316 854 L HN 0.081 nan 8.230 nan 0.000 0.432 855 H N 1.299 120.306 119.070 -0.104 0.000 2.865 855 H HA -0.237 4.319 4.556 -0.001 0.000 0.251 855 H C -0.225 175.070 175.328 -0.055 0.000 0.747 855 H CA 0.550 56.548 56.048 -0.084 0.000 1.440 855 H CB 0.224 29.912 29.762 -0.124 0.000 1.216 855 H HN 1.005 nan 8.280 nan 0.000 0.522 856 N N 5.739 124.535 118.700 0.160 0.000 2.411 856 N HA 0.061 4.801 4.740 -0.001 0.000 0.265 856 N C -0.431 175.021 175.510 -0.096 0.000 1.266 856 N CA 0.054 53.110 53.050 0.009 0.000 0.889 856 N CB 0.706 39.218 38.487 0.042 0.000 1.069 856 N HN 0.731 nan 8.380 nan 0.000 0.476 857 R N 0.477 120.922 120.500 -0.091 0.000 1.741 857 R HA -0.128 4.212 4.340 -0.001 0.000 0.395 857 R C -1.378 174.853 176.300 -0.114 0.000 1.102 857 R CA -0.055 56.000 56.100 -0.075 0.000 0.628 857 R CB -0.599 29.692 30.300 -0.016 0.000 2.310 857 R HN 0.908 nan 8.270 nan 0.000 0.486 858 R N 2.067 122.453 120.500 -0.190 0.000 2.867 858 R HA 0.538 4.877 4.340 -0.001 0.000 0.268 858 R C -0.892 175.246 176.300 -0.271 0.000 1.014 858 R CA -1.119 54.832 56.100 -0.247 0.000 0.946 858 R CB 1.205 31.293 30.300 -0.352 0.000 1.208 858 R HN 0.205 nan 8.270 nan 0.000 0.477 859 L N 2.489 123.557 121.223 -0.257 0.000 2.257 859 L HA 0.458 4.798 4.340 -0.001 0.000 0.290 859 L C -1.455 175.293 176.870 -0.203 0.000 1.044 859 L CA 0.074 54.773 54.840 -0.235 0.000 0.810 859 L CB 0.731 42.660 42.059 -0.217 0.000 1.193 859 L HN 0.394 nan 8.230 nan 0.000 0.425 860 L N 3.603 124.699 121.223 -0.212 0.000 2.370 860 L HA 0.513 4.853 4.340 -0.001 0.000 0.266 860 L C -1.102 175.837 176.870 0.114 0.000 1.002 860 L CA -0.671 54.110 54.840 -0.099 0.000 0.818 860 L CB 1.539 43.539 42.059 -0.098 0.000 1.325 860 L HN 0.467 nan 8.230 nan 0.000 0.418 861 W N 0.255 121.691 121.300 0.227 0.000 2.218 861 W HA 0.382 5.041 4.660 -0.001 0.000 0.326 861 W C 0.116 176.874 176.519 0.398 0.000 1.276 861 W CA -0.045 57.451 57.345 0.251 0.000 1.210 861 W CB 0.162 29.679 29.460 0.094 0.000 1.143 861 W HN 0.427 nan 8.180 nan 0.000 0.563 862 H N 1.323 120.725 119.070 0.553 0.000 2.762 862 H HA 0.497 5.053 4.556 -0.001 0.000 0.310 862 H C 0.194 175.696 175.328 0.290 0.000 1.004 862 H CA -0.560 55.669 56.048 0.301 0.000 1.267 862 H CB 0.441 30.244 29.762 0.068 0.000 1.437 862 H HN 0.570 nan 8.280 nan 0.000 0.498 863 G N 2.887 111.654 108.800 -0.054 0.000 2.420 863 G HA2 0.448 4.408 3.960 -0.001 0.000 0.284 863 G HA3 0.448 4.408 3.960 -0.001 0.000 0.284 863 G C -0.851 173.989 174.900 -0.101 0.000 1.177 863 G CA -0.294 44.831 45.100 0.043 0.000 0.841 863 G HN 0.626 nan 8.290 nan 0.000 0.527 864 S N -0.075 115.716 115.700 0.151 0.000 2.615 864 S HA 0.533 5.002 4.470 -0.001 0.000 0.269 864 S C -0.505 174.258 174.600 0.272 0.000 1.161 864 S CA -0.835 57.427 58.200 0.103 0.000 0.817 864 S CB 1.254 64.314 63.200 -0.233 0.000 1.131 864 S HN 0.641 nan 8.310 nan 0.000 0.467 865 R N 1.037 121.656 120.500 0.198 0.000 2.390 865 R HA 0.307 4.646 4.340 -0.001 0.000 0.291 865 R C 1.100 177.607 176.300 0.345 0.000 1.070 865 R CA 0.088 56.325 56.100 0.228 0.000 1.014 865 R CB 0.509 30.912 30.300 0.171 0.000 1.007 865 R HN 0.691 nan 8.270 nan 0.000 0.466 866 T N 0.929 115.661 114.554 0.298 0.000 2.721 866 T HA -0.218 4.131 4.350 -0.001 0.000 0.268 866 T C 1.838 176.691 174.700 0.256 0.000 1.038 866 T CA 2.222 64.503 62.100 0.301 0.000 1.145 866 T CB -0.225 68.731 68.868 0.146 0.000 0.858 866 T HN 0.826 nan 8.240 nan 0.000 0.459 867 T N 0.833 115.489 114.554 0.170 0.000 2.849 867 T HA -0.144 4.206 4.350 -0.001 0.000 0.270 867 T C 1.876 176.633 174.700 0.094 0.000 1.066 867 T CA 1.180 63.350 62.100 0.117 0.000 1.130 867 T CB -0.345 68.577 68.868 0.089 0.000 0.864 867 T HN 0.222 nan 8.240 nan 0.000 0.481 868 N N 0.851 119.616 118.700 0.108 0.000 2.135 868 N HA 0.129 4.869 4.740 -0.001 0.000 0.186 868 N C 1.419 176.923 175.510 -0.010 0.000 1.027 868 N CA 0.665 53.728 53.050 0.022 0.000 0.849 868 N CB -0.758 37.700 38.487 -0.048 0.000 1.002 868 N HN 0.445 nan 8.380 nan 0.000 0.425 869 F N 1.771 121.739 119.950 0.031 0.000 2.184 869 F HA -0.272 4.254 4.527 -0.001 0.000 0.301 869 F C 2.224 178.003 175.800 -0.036 0.000 1.076 869 F CA 0.942 58.955 58.000 0.022 0.000 1.295 869 F CB -0.302 38.728 39.000 0.050 0.000 1.026 869 F HN 0.042 nan 8.300 nan 0.000 0.494 870 A N 0.453 123.324 122.820 0.085 0.000 1.863 870 A HA -0.299 4.020 4.320 -0.001 0.000 0.218 870 A C 2.539 180.052 177.584 -0.118 0.000 1.233 870 A CA 2.390 54.330 52.037 -0.162 0.000 0.655 870 A CB -1.693 17.112 19.000 -0.325 0.000 0.839 870 A HN 0.426 nan 8.150 nan 0.000 0.454 871 G N -0.710 108.034 108.800 -0.093 0.000 2.421 871 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.217 871 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.217 871 G C 1.479 176.343 174.900 -0.061 0.000 1.143 871 G CA 0.915 45.970 45.100 -0.075 0.000 0.784 871 G HN 0.540 nan 8.290 nan 0.000 0.541 872 I N 0.530 121.056 120.570 -0.073 0.000 2.194 872 I HA -0.201 3.968 4.170 -0.001 0.000 0.246 872 I C 2.586 178.703 176.117 0.001 0.000 1.093 872 I CA 0.921 62.174 61.300 -0.077 0.000 1.355 872 I CB -0.360 37.519 38.000 -0.202 0.000 1.046 872 I HN 0.135 nan 8.210 nan 0.000 0.413 873 L N 0.534 121.792 121.223 0.058 0.000 2.201 873 L HA -0.138 4.202 4.340 -0.001 0.000 0.212 873 L C 2.366 179.231 176.870 -0.009 0.000 1.105 873 L CA 1.474 56.338 54.840 0.040 0.000 0.775 873 L CB -0.514 41.585 42.059 0.066 0.000 0.913 873 L HN 0.343 nan 8.230 nan 0.000 0.440 874 S N -1.582 114.103 115.700 -0.026 0.000 2.540 874 S HA 0.048 4.517 4.470 -0.001 0.000 0.218 874 S C 1.079 175.659 174.600 -0.033 0.000 0.977 874 S CA -0.358 57.821 58.200 -0.034 0.000 0.918 874 S CB 0.231 63.408 63.200 -0.040 0.000 0.806 874 S HN 0.637 nan 8.310 nan 0.000 0.496 875 Q N 0.249 120.027 119.800 -0.036 0.000 1.985 875 Q HA 0.470 4.809 4.340 -0.001 0.000 0.199 875 Q C 0.578 176.551 176.000 -0.045 0.000 0.776 875 Q CA -0.310 55.471 55.803 -0.036 0.000 0.988 875 Q CB 0.252 28.970 28.738 -0.033 0.000 1.224 875 Q HN 0.477 nan 8.270 nan 0.000 0.432 876 G N 1.891 110.662 108.800 -0.048 0.000 2.755 876 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.686 876 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.686 876 G C -0.411 174.430 174.900 -0.099 0.000 1.427 876 G CA -0.672 44.392 45.100 -0.060 0.000 0.873 876 G HN 0.275 nan 8.290 nan 0.000 0.580 877 L N 1.377 122.518 121.223 -0.137 0.000 2.865 877 L HA 0.023 4.362 4.340 -0.001 0.000 0.283 877 L C 1.665 178.434 176.870 -0.168 0.000 1.101 877 L CA 0.452 55.158 54.840 -0.223 0.000 1.061 877 L CB -0.418 41.432 42.059 -0.348 0.000 1.437 877 L HN 0.498 nan 8.230 nan 0.000 0.460 878 R N 2.281 122.696 120.500 -0.142 0.000 2.546 878 R HA 0.404 4.743 4.340 -0.001 0.000 0.266 878 R C -0.045 176.175 176.300 -0.132 0.000 1.086 878 R CA -0.879 55.152 56.100 -0.114 0.000 1.160 878 R CB 0.713 30.963 30.300 -0.083 0.000 1.138 878 R HN 0.380 nan 8.270 nan 0.000 0.567 879 I N 0.208 120.709 120.570 -0.115 0.000 2.754 879 I HA 0.218 4.388 4.170 -0.001 0.000 0.285 879 I C 0.369 176.405 176.117 -0.135 0.000 1.166 879 I CA -0.585 60.640 61.300 -0.126 0.000 1.417 879 I CB -0.082 37.861 38.000 -0.094 0.000 1.382 879 I HN 0.499 nan 8.210 nan 0.000 0.588 880 A N 6.343 129.049 122.820 -0.189 0.000 2.371 880 A HA 0.639 4.958 4.320 -0.001 0.000 0.257 880 A C -2.001 175.461 177.584 -0.204 0.000 1.089 880 A CA -1.064 50.842 52.037 -0.217 0.000 0.794 880 A CB -0.790 18.024 19.000 -0.310 0.000 1.029 880 A HN 0.797 nan 8.150 nan 0.000 0.488 881 P HA 0.222 nan 4.420 nan 0.000 0.274 881 P C -2.234 174.970 177.300 -0.161 0.000 1.237 881 P CA -1.307 61.685 63.100 -0.179 0.000 0.793 881 P CB 0.072 31.683 31.700 -0.148 0.000 0.977 882 P HA -0.267 nan 4.420 nan 0.000 0.209 882 P C 1.278 178.565 177.300 -0.022 0.000 1.167 882 P CA 1.856 64.935 63.100 -0.035 0.000 0.941 882 P CB -0.256 31.439 31.700 -0.010 0.000 0.787 883 E N -0.494 119.707 120.200 0.001 0.000 2.639 883 E HA -0.296 4.053 4.350 -0.001 0.000 0.252 883 E C 0.935 177.557 176.600 0.038 0.000 1.088 883 E CA 1.716 58.138 56.400 0.036 0.000 1.348 883 E CB -1.683 28.069 29.700 0.087 0.000 1.203 883 E HN 0.361 nan 8.360 nan 0.000 0.460 884 A N 1.623 124.357 122.820 -0.143 0.000 2.520 884 A HA 0.193 4.512 4.320 -0.001 0.000 0.235 884 A C -2.085 175.562 177.584 0.106 0.000 1.065 884 A CA -0.774 51.220 52.037 -0.070 0.000 0.764 884 A CB -0.129 18.724 19.000 -0.247 0.000 1.002 884 A HN 0.026 nan 8.150 nan 0.000 0.502 885 P HA 0.163 nan 4.420 nan 0.000 0.281 885 P C 0.821 178.232 177.300 0.185 0.000 1.252 885 P CA -0.245 62.917 63.100 0.103 0.000 0.778 885 P CB 1.063 32.777 31.700 0.024 0.000 0.895 886 V N 2.937 122.957 119.914 0.176 0.000 2.794 886 V HA -0.202 3.918 4.120 -0.001 0.000 0.260 886 V C 1.976 178.264 176.094 0.325 0.000 1.103 886 V CA 2.365 64.831 62.300 0.277 0.000 1.125 886 V CB -1.774 30.177 31.823 0.215 0.000 0.702 886 V HN 0.586 nan 8.190 nan 0.000 0.494 887 T N -0.134 114.457 114.554 0.062 0.000 3.088 887 T HA 0.075 4.424 4.350 -0.001 0.000 0.259 887 T C 1.566 176.170 174.700 -0.160 0.000 1.122 887 T CA 0.868 62.823 62.100 -0.242 0.000 1.095 887 T CB 0.032 68.707 68.868 -0.321 0.000 0.930 887 T HN 0.575 nan 8.240 nan 0.000 0.508 888 G N 0.667 109.377 108.800 -0.150 0.000 3.496 888 G HA2 0.415 4.374 3.960 -0.001 0.000 0.273 888 G HA3 0.415 4.374 3.960 -0.001 0.000 0.273 888 G C -0.611 173.831 174.900 -0.764 0.000 1.279 888 G CA -0.347 44.499 45.100 -0.422 0.000 1.041 888 G HN 0.512 nan 8.290 nan 0.000 0.539 889 Y N -1.900 118.478 120.300 0.129 0.000 2.314 889 Y HA 0.166 4.715 4.550 -0.001 0.000 0.317 889 Y C 0.892 176.932 175.900 0.233 0.000 1.234 889 Y CA -1.042 57.148 58.100 0.151 0.000 1.111 889 Y CB 1.323 39.912 38.460 0.216 0.000 1.283 889 Y HN 0.034 nan 8.280 nan 0.000 0.418 890 M N 1.658 121.408 119.600 0.251 0.000 2.192 890 M HA -0.199 4.281 4.480 -0.001 0.000 0.256 890 M C -0.320 175.657 176.300 -0.539 0.000 1.076 890 M CA 2.440 57.675 55.300 -0.107 0.000 1.075 890 M CB 0.012 32.491 32.600 -0.202 0.000 1.368 890 M HN 0.715 nan 8.290 nan 0.000 0.406 891 F N -0.226 119.874 119.950 0.251 0.000 2.739 891 F HA 0.433 4.959 4.527 -0.001 0.000 0.366 891 F C 0.684 176.621 175.800 0.229 0.000 1.279 891 F CA 0.118 58.193 58.000 0.125 0.000 1.151 891 F CB 0.134 39.184 39.000 0.083 0.000 1.132 891 F HN 0.285 nan 8.300 nan 0.000 0.511 892 G N 1.752 110.829 108.800 0.463 0.000 2.750 892 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.228 892 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.228 892 G C -0.880 174.148 174.900 0.214 0.000 1.367 892 G CA -0.710 44.635 45.100 0.407 0.000 0.871 892 G HN 0.241 nan 8.290 nan 0.000 0.560 893 K N -0.117 120.328 120.400 0.075 0.000 2.575 893 K HA 0.692 5.012 4.320 -0.001 0.000 0.236 893 K C 0.216 176.748 176.600 -0.112 0.000 0.976 893 K CA -0.003 56.193 56.287 -0.152 0.000 0.985 893 K CB 0.939 33.219 32.500 -0.365 0.000 1.198 893 K HN 2.505 nan 8.250 nan 0.000 0.464 894 G N 2.650 111.192 108.800 -0.431 0.000 3.313 894 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.563 894 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.563 894 G C -0.678 174.009 174.900 -0.355 0.000 1.037 894 G CA -0.935 43.788 45.100 -0.628 0.000 0.848 894 G HN 0.497 nan 8.290 nan 0.000 0.416 895 I N 2.942 123.282 120.570 -0.383 0.000 2.315 895 I HA 0.424 4.593 4.170 -0.001 0.000 0.291 895 I C -0.116 175.818 176.117 -0.305 0.000 1.006 895 I CA -0.886 60.250 61.300 -0.273 0.000 1.265 895 I CB 0.844 38.686 38.000 -0.263 0.000 1.387 895 I HN 0.376 nan 8.210 nan 0.000 0.475 896 Y N 6.426 126.501 120.300 -0.375 0.000 2.328 896 Y HA 0.558 5.107 4.550 -0.001 0.000 0.337 896 Y C -0.306 175.423 175.900 -0.285 0.000 1.008 896 Y CA -0.689 57.278 58.100 -0.221 0.000 1.129 896 Y CB 0.571 38.951 38.460 -0.134 0.000 1.185 896 Y HN 0.305 nan 8.280 nan 0.000 0.476 897 F N 0.991 121.114 119.950 0.288 0.000 2.594 897 F HA 0.886 5.412 4.527 -0.001 0.000 0.335 897 F C 0.238 176.263 175.800 0.375 0.000 1.058 897 F CA -1.054 57.145 58.000 0.330 0.000 0.981 897 F CB 1.475 40.618 39.000 0.239 0.000 1.289 897 F HN 0.490 nan 8.300 nan 0.000 0.490 898 A N 0.004 123.186 122.820 0.603 0.000 2.524 898 A HA 0.594 4.914 4.320 -0.001 0.000 0.286 898 A C -1.177 176.721 177.584 0.523 0.000 1.203 898 A CA -0.529 51.858 52.037 0.583 0.000 0.736 898 A CB 1.037 20.312 19.000 0.458 0.000 1.322 898 A HN 0.713 nan 8.150 nan 0.000 0.424 899 D N -0.910 119.796 120.400 0.510 0.000 2.559 899 D HA 0.421 5.061 4.640 -0.001 0.000 0.234 899 D C -0.411 176.089 176.300 0.333 0.000 1.226 899 D CA 0.036 54.267 54.000 0.385 0.000 0.830 899 D CB 0.098 41.118 40.800 0.366 0.000 1.028 899 D HN 0.147 nan 8.370 nan 0.000 0.492 900 M N 0.436 120.222 119.600 0.310 0.000 2.393 900 M HA 0.220 4.700 4.480 -0.001 0.000 0.316 900 M C 0.727 176.977 176.300 -0.082 0.000 1.087 900 M CA -1.063 54.287 55.300 0.084 0.000 0.937 900 M CB 2.467 35.001 32.600 -0.110 0.000 1.668 900 M HN -0.153 nan 8.290 nan 0.000 0.438 901 V N 2.065 121.729 119.914 -0.416 0.000 2.453 901 V HA -0.126 3.993 4.120 -0.001 0.000 0.247 901 V C 1.735 177.350 176.094 -0.799 0.000 1.048 901 V CA 2.507 64.147 62.300 -1.101 0.000 1.049 901 V CB -0.106 30.951 31.823 -1.278 0.000 0.672 901 V HN 1.081 nan 8.190 nan 0.000 0.457 902 S N 0.469 115.621 115.700 -0.914 0.000 2.351 902 S HA -0.361 4.108 4.470 -0.001 0.000 0.220 902 S C 2.064 176.448 174.600 -0.361 0.000 1.035 902 S CA 2.068 59.740 58.200 -0.881 0.000 1.031 902 S CB -0.830 61.417 63.200 -1.587 0.000 0.928 902 S HN 0.693 nan 8.310 nan 0.000 0.433 903 K N 1.720 122.135 120.400 0.024 0.000 2.077 903 K HA -0.183 4.137 4.320 -0.001 0.000 0.213 903 K C 2.148 178.925 176.600 0.294 0.000 1.051 903 K CA 2.109 58.622 56.287 0.377 0.000 0.929 903 K CB -0.556 32.225 32.500 0.468 0.000 0.715 903 K HN 0.564 nan 8.250 nan 0.000 0.451 904 S N -0.074 115.751 115.700 0.209 0.000 2.481 904 S HA 0.015 4.485 4.470 -0.001 0.000 0.231 904 S C 1.962 176.667 174.600 0.175 0.000 0.996 904 S CA 0.651 59.023 58.200 0.287 0.000 0.942 904 S CB 0.082 63.442 63.200 0.267 0.000 0.768 904 S HN 0.472 nan 8.310 nan 0.000 0.520 905 A N 2.515 125.350 122.820 0.024 0.000 2.072 905 A HA 0.026 4.346 4.320 -0.001 0.000 0.216 905 A C 1.922 179.531 177.584 0.042 0.000 1.156 905 A CA 0.650 52.761 52.037 0.124 0.000 0.701 905 A CB -0.482 18.624 19.000 0.177 0.000 0.816 905 A HN 0.379 nan 8.150 nan 0.000 0.458 906 N N 0.086 118.700 118.700 -0.144 0.000 2.060 906 N HA -0.228 4.512 4.740 -0.001 0.000 0.195 906 N C 1.116 176.083 175.510 -0.905 0.000 1.028 906 N CA 1.875 54.605 53.050 -0.533 0.000 0.861 906 N CB -0.818 37.353 38.487 -0.526 0.000 1.029 906 N HN 0.670 nan 8.380 nan 0.000 0.428 907 Y N 0.453 120.553 120.300 -0.334 0.000 2.736 907 Y HA -0.108 4.442 4.550 -0.001 0.000 0.298 907 Y C 2.292 178.043 175.900 -0.249 0.000 1.156 907 Y CA -0.013 57.892 58.100 -0.325 0.000 1.384 907 Y CB -0.885 37.472 38.460 -0.171 0.000 0.976 907 Y HN 0.146 nan 8.280 nan 0.000 0.556 908 C N -1.884 117.299 119.300 -0.195 0.000 2.476 908 C HA -0.113 4.347 4.460 -0.001 0.000 0.278 908 C C 0.843 175.731 174.990 -0.170 0.000 1.274 908 C CA 0.840 59.783 59.018 -0.126 0.000 1.713 908 C CB -1.257 26.377 27.740 -0.177 0.000 2.039 908 C HN 0.754 nan 8.230 nan 0.000 0.484 909 H N 0.827 119.766 119.070 -0.219 0.000 2.770 909 H HA -0.138 4.417 4.556 -0.001 0.000 0.309 909 H C 0.347 175.548 175.328 -0.211 0.000 1.206 909 H CA 0.441 56.358 56.048 -0.217 0.000 1.147 909 H CB -2.050 27.635 29.762 -0.128 0.000 1.422 909 H HN 0.649 nan 8.280 nan 0.000 0.420 910 T N -1.303 113.067 114.554 -0.308 0.000 2.919 910 T HA 0.454 4.803 4.350 -0.001 0.000 0.302 910 T C 0.754 175.502 174.700 0.079 0.000 1.031 910 T CA -0.387 61.543 62.100 -0.283 0.000 1.127 910 T CB 1.967 70.329 68.868 -0.843 0.000 0.952 910 T HN 0.484 nan 8.240 nan 0.000 0.540 911 S N 2.306 118.088 115.700 0.137 0.000 2.549 911 S HA 0.341 4.811 4.470 -0.001 0.000 0.297 911 S C -0.196 174.305 174.600 -0.164 0.000 1.115 911 S CA -1.104 57.168 58.200 0.120 0.000 1.059 911 S CB 1.298 64.495 63.200 -0.005 0.000 1.046 911 S HN 0.717 nan 8.310 nan 0.000 0.506 912 Q N 1.699 121.179 119.800 -0.532 0.000 2.844 912 Q HA 0.413 4.753 4.340 -0.001 0.000 0.235 912 Q C 0.134 175.970 176.000 -0.272 0.000 1.336 912 Q CA -0.252 55.183 55.803 -0.613 0.000 1.026 912 Q CB 0.562 28.822 28.738 -0.798 0.000 1.513 912 Q HN 0.888 nan 8.270 nan 0.000 0.577 913 G N 1.230 109.929 108.800 -0.167 0.000 2.695 913 G HA2 0.346 4.305 3.960 -0.001 0.000 0.290 913 G HA3 0.346 4.305 3.960 -0.001 0.000 0.290 913 G C -1.339 173.526 174.900 -0.059 0.000 1.410 913 G CA -0.866 44.161 45.100 -0.122 0.000 0.844 913 G HN 0.424 nan 8.290 nan 0.000 0.478 914 D N -0.267 120.116 120.400 -0.028 0.000 2.382 914 D HA 0.332 4.972 4.640 -0.001 0.000 0.245 914 D C -2.292 174.024 176.300 0.027 0.000 1.120 914 D CA -2.008 51.991 54.000 -0.001 0.000 0.890 914 D CB 1.469 42.287 40.800 0.029 0.000 1.201 914 D HN 0.059 nan 8.370 nan 0.000 0.433 915 P HA 0.174 nan 4.420 nan 0.000 0.226 915 P C -0.467 176.986 177.300 0.255 0.000 1.758 915 P CA -0.270 62.963 63.100 0.222 0.000 0.896 915 P CB -0.164 31.814 31.700 0.463 0.000 1.784 916 I N 0.559 121.215 120.570 0.143 0.000 2.243 916 I HA 0.293 4.463 4.170 -0.001 0.000 0.297 916 I C 1.060 177.284 176.117 0.178 0.000 1.161 916 I CA 0.026 61.430 61.300 0.173 0.000 1.298 916 I CB 0.037 38.106 38.000 0.115 0.000 1.475 916 I HN 0.022 nan 8.210 nan 0.000 0.561 917 G N 5.603 114.628 108.800 0.374 0.000 2.537 917 G HA2 0.712 4.672 3.960 -0.001 0.000 0.323 917 G HA3 0.712 4.672 3.960 -0.001 0.000 0.323 917 G C -1.149 173.946 174.900 0.325 0.000 1.207 917 G CA -0.487 44.834 45.100 0.369 0.000 0.976 917 G HN 0.258 nan 8.290 nan 0.000 0.487 918 L N 0.326 121.661 121.223 0.187 0.000 2.362 918 L HA 0.647 4.987 4.340 -0.001 0.000 0.275 918 L C -0.393 176.573 176.870 0.160 0.000 0.998 918 L CA -0.712 54.104 54.840 -0.040 0.000 0.820 918 L CB 1.863 43.501 42.059 -0.701 0.000 1.270 918 L HN 0.496 nan 8.230 nan 0.000 0.415 919 I N 4.163 124.828 120.570 0.159 0.000 2.560 919 I HA 0.340 4.510 4.170 -0.001 0.000 0.283 919 I C -0.917 175.461 176.117 0.435 0.000 1.115 919 I CA -0.516 60.988 61.300 0.340 0.000 1.066 919 I CB 0.961 39.078 38.000 0.195 0.000 1.221 919 I HN 0.446 nan 8.210 nan 0.000 0.450 920 L N 6.648 128.220 121.223 0.582 0.000 2.499 920 L HA 0.152 4.491 4.340 -0.001 0.000 0.281 920 L C -0.491 176.740 176.870 0.601 0.000 1.234 920 L CA 0.174 55.340 54.840 0.543 0.000 0.839 920 L CB 0.065 42.443 42.059 0.532 0.000 1.104 920 L HN 0.485 nan 8.230 nan 0.000 0.500 921 L N 1.549 123.057 121.223 0.474 0.000 2.296 921 L HA 0.617 4.956 4.340 -0.001 0.000 0.286 921 L C 0.431 177.418 176.870 0.195 0.000 1.023 921 L CA -0.190 54.828 54.840 0.297 0.000 0.812 921 L CB 1.601 43.782 42.059 0.204 0.000 1.223 921 L HN 0.678 nan 8.230 nan 0.000 0.421 922 G N 1.432 110.311 108.800 0.133 0.000 2.415 922 G HA2 0.393 4.352 3.960 -0.001 0.000 0.327 922 G HA3 0.393 4.352 3.960 -0.001 0.000 0.327 922 G C -1.066 173.698 174.900 -0.227 0.000 1.182 922 G CA -0.389 44.689 45.100 -0.037 0.000 0.924 922 G HN 0.603 nan 8.290 nan 0.000 0.470 923 E N 1.003 121.042 120.200 -0.268 0.000 2.257 923 E HA 0.330 4.679 4.350 -0.001 0.000 0.278 923 E C -0.757 175.618 176.600 -0.376 0.000 1.049 923 E CA -0.456 55.762 56.400 -0.302 0.000 0.876 923 E CB 1.333 30.879 29.700 -0.257 0.000 1.035 923 E HN 0.287 nan 8.360 nan 0.000 0.419 924 V N 3.893 123.599 119.914 -0.346 0.000 2.444 924 V HA 0.591 4.711 4.120 -0.001 0.000 0.294 924 V C -0.331 175.690 176.094 -0.121 0.000 1.022 924 V CA -0.375 61.727 62.300 -0.330 0.000 0.850 924 V CB 1.347 32.718 31.823 -0.753 0.000 0.992 924 V HN 0.800 nan 8.190 nan 0.000 0.426 925 A N 6.870 129.731 122.820 0.067 0.000 2.897 925 A HA 0.313 4.633 4.320 -0.001 0.000 0.287 925 A C 1.071 178.683 177.584 0.047 0.000 1.748 925 A CA 0.023 52.130 52.037 0.116 0.000 1.397 925 A CB -0.575 18.578 19.000 0.255 0.000 1.049 925 A HN 1.042 nan 8.150 nan 0.000 0.592 926 L N 2.020 123.228 121.223 -0.025 0.000 2.046 926 L HA -0.029 4.311 4.340 -0.001 0.000 0.208 926 L C 2.127 178.982 176.870 -0.024 0.000 1.077 926 L CA 1.205 56.034 54.840 -0.019 0.000 0.747 926 L CB -0.918 41.109 42.059 -0.054 0.000 0.896 926 L HN 0.932 nan 8.230 nan 0.000 0.432 927 G N 0.200 108.914 108.800 -0.142 0.000 2.582 927 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.288 927 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.288 927 G C 0.025 174.611 174.900 -0.523 0.000 1.247 927 G CA 0.276 45.177 45.100 -0.331 0.000 0.972 927 G HN 0.467 nan 8.290 nan 0.000 0.557 928 N N 1.410 120.016 118.700 -0.157 0.000 2.408 928 N HA 0.402 5.142 4.740 -0.001 0.000 0.257 928 N C 0.595 176.189 175.510 0.141 0.000 1.064 928 N CA -0.034 53.036 53.050 0.033 0.000 0.952 928 N CB 0.054 38.688 38.487 0.246 0.000 1.093 928 N HN 0.654 nan 8.380 nan 0.000 0.490 929 M N 3.205 122.849 119.600 0.074 0.000 2.113 929 M HA 0.233 4.713 4.480 -0.001 0.000 0.352 929 M C -0.987 175.408 176.300 0.158 0.000 1.170 929 M CA -0.864 54.501 55.300 0.108 0.000 1.053 929 M CB 1.056 33.704 32.600 0.080 0.000 1.601 929 M HN 0.326 nan 8.290 nan 0.000 0.459 930 Y N 3.514 123.816 120.300 0.003 0.000 2.637 930 Y HA 0.134 4.683 4.550 -0.001 0.000 0.350 930 Y C -0.323 175.554 175.900 -0.038 0.000 1.069 930 Y CA -0.170 57.923 58.100 -0.012 0.000 1.397 930 Y CB 0.099 38.550 38.460 -0.016 0.000 1.163 930 Y HN 0.728 nan 8.280 nan 0.000 0.527 931 E N 7.540 127.789 120.200 0.082 0.000 1.861 931 E HA 0.180 4.529 4.350 -0.001 0.000 0.263 931 E C -0.703 175.771 176.600 -0.210 0.000 1.137 931 E CA -0.223 56.127 56.400 -0.084 0.000 0.944 931 E CB 0.360 30.052 29.700 -0.013 0.000 1.092 931 E HN 0.563 nan 8.360 nan 0.000 0.420 932 L N 2.624 123.682 121.223 -0.274 0.000 2.350 932 L HA 0.203 4.543 4.340 -0.001 0.000 0.275 932 L C 1.303 178.120 176.870 -0.088 0.000 1.099 932 L CA -0.260 54.466 54.840 -0.191 0.000 0.808 932 L CB 0.900 42.921 42.059 -0.064 0.000 1.149 932 L HN 0.322 nan 8.230 nan 0.000 0.442 933 K N 1.613 121.932 120.400 -0.135 0.000 2.379 933 K HA 0.189 4.508 4.320 -0.001 0.000 0.194 933 K C -0.107 176.195 176.600 -0.497 0.000 1.031 933 K CA 0.356 56.461 56.287 -0.303 0.000 1.037 933 K CB 0.223 32.474 32.500 -0.416 0.000 0.824 933 K HN 0.563 nan 8.250 nan 0.000 0.516 934 H N -1.081 118.017 119.070 0.047 0.000 2.990 934 H HA 0.348 4.904 4.556 -0.001 0.000 0.343 934 H C -0.745 174.496 175.328 -0.145 0.000 1.270 934 H CA -1.272 54.758 56.048 -0.030 0.000 1.118 934 H CB 0.969 30.700 29.762 -0.052 0.000 1.861 934 H HN -0.003 nan 8.280 nan 0.000 0.544 935 A N 1.003 123.707 122.820 -0.193 0.000 2.615 935 A HA 0.272 4.592 4.320 -0.001 0.000 0.230 935 A C -0.172 177.191 177.584 -0.369 0.000 1.062 935 A CA 0.517 52.224 52.037 -0.551 0.000 0.758 935 A CB -0.071 18.707 19.000 -0.369 0.000 0.995 935 A HN 0.556 nan 8.150 nan 0.000 0.511 936 S N 1.273 116.625 115.700 -0.581 0.000 2.652 936 S HA 0.323 4.793 4.470 -0.001 0.000 0.273 936 S C -1.212 173.167 174.600 -0.369 0.000 1.172 936 S CA -0.626 57.406 58.200 -0.279 0.000 1.009 936 S CB 0.737 63.965 63.200 0.045 0.000 1.094 936 S HN 0.679 nan 8.310 nan 0.000 0.471 937 H N 3.072 122.201 119.070 0.099 0.000 2.741 937 H HA 0.574 5.130 4.556 -0.001 0.000 0.282 937 H C -0.417 174.982 175.328 0.119 0.000 1.122 937 H CA 0.035 56.156 56.048 0.122 0.000 1.293 937 H CB 0.521 30.333 29.762 0.083 0.000 1.415 937 H HN 0.454 nan 8.280 nan 0.000 0.472 938 I N 0.635 121.328 120.570 0.205 0.000 3.191 938 I HA 0.127 4.296 4.170 -0.001 0.000 0.313 938 I C 0.301 176.490 176.117 0.120 0.000 1.193 938 I CA -0.186 61.180 61.300 0.111 0.000 0.968 938 I CB 2.367 40.399 38.000 0.053 0.000 1.262 938 I HN 0.485 nan 8.210 nan 0.000 0.456 939 S N 0.469 116.153 115.700 -0.027 0.000 2.874 939 S HA 0.168 4.638 4.470 -0.001 0.000 0.271 939 S C 0.177 174.691 174.600 -0.144 0.000 1.061 939 S CA -0.364 57.837 58.200 0.002 0.000 1.029 939 S CB 0.279 63.496 63.200 0.027 0.000 0.925 939 S HN 0.488 nan 8.310 nan 0.000 0.459 940 K N 2.349 122.629 120.400 -0.199 0.000 2.414 940 K HA 0.383 4.703 4.320 -0.001 0.000 0.251 940 K C -0.862 175.547 176.600 -0.318 0.000 1.037 940 K CA -0.741 55.408 56.287 -0.230 0.000 0.980 940 K CB 0.333 32.762 32.500 -0.118 0.000 1.280 940 K HN 0.034 nan 8.250 nan 0.000 0.451 941 L N 5.403 126.313 121.223 -0.522 0.000 2.714 941 L HA -0.074 4.265 4.340 -0.001 0.000 0.301 941 L C -1.902 174.810 176.870 -0.263 0.000 1.248 941 L CA -0.373 54.247 54.840 -0.367 0.000 0.885 941 L CB -0.305 41.550 42.059 -0.339 0.000 1.143 941 L HN 0.620 nan 8.230 nan 0.000 0.500 942 P HA 0.084 nan 4.420 nan 0.000 0.280 942 P C -0.558 176.602 177.300 -0.233 0.000 1.244 942 P CA -0.665 62.288 63.100 -0.246 0.000 0.784 942 P CB 0.475 31.994 31.700 -0.301 0.000 0.913 943 K N 1.398 121.695 120.400 -0.171 0.000 2.563 943 K HA -0.086 4.234 4.320 -0.001 0.000 0.266 943 K C 1.485 177.999 176.600 -0.144 0.000 1.009 943 K CA 1.818 58.019 56.287 -0.144 0.000 1.093 943 K CB -0.586 31.858 32.500 -0.093 0.000 0.781 943 K HN 0.884 nan 8.250 nan 0.000 0.466 944 G N 1.922 110.654 108.800 -0.113 0.000 2.417 944 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.233 944 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.233 944 G C -0.402 174.459 174.900 -0.065 0.000 1.103 944 G CA 0.201 45.274 45.100 -0.044 0.000 0.647 944 G HN 0.453 nan 8.290 nan 0.000 0.512 945 K N 0.705 120.955 120.400 -0.249 0.000 2.185 945 K HA 0.685 5.004 4.320 -0.001 0.000 0.269 945 K C 0.346 176.676 176.600 -0.451 0.000 0.987 945 K CA -0.429 55.714 56.287 -0.240 0.000 0.865 945 K CB 1.439 33.810 32.500 -0.215 0.000 1.090 945 K HN 0.509 nan 8.250 nan 0.000 0.450 946 H N -1.226 117.875 119.070 0.052 0.000 2.594 946 H HA 0.083 4.639 4.556 -0.001 0.000 0.274 946 H C 0.453 175.863 175.328 0.137 0.000 0.982 946 H CA 0.185 56.294 56.048 0.101 0.000 1.228 946 H CB 0.702 30.533 29.762 0.115 0.000 1.447 946 H HN 0.615 nan 8.280 nan 0.000 0.485 947 S N -0.002 115.834 115.700 0.228 0.000 2.671 947 S HA 0.688 5.158 4.470 -0.001 0.000 0.299 947 S C -0.683 174.030 174.600 0.189 0.000 1.116 947 S CA -0.862 57.457 58.200 0.197 0.000 0.912 947 S CB 2.245 65.531 63.200 0.143 0.000 1.130 947 S HN -0.062 nan 8.310 nan 0.000 0.501 948 V N 1.044 121.038 119.914 0.133 0.000 2.715 948 V HA 0.608 4.727 4.120 -0.001 0.000 0.310 948 V C -0.370 175.608 176.094 -0.192 0.000 1.054 948 V CA -0.726 61.577 62.300 0.004 0.000 0.928 948 V CB 1.854 33.669 31.823 -0.013 0.000 1.007 948 V HN 0.949 nan 8.190 nan 0.000 0.437 949 K N 2.428 122.680 120.400 -0.247 0.000 2.483 949 K HA 0.567 4.887 4.320 -0.001 0.000 0.256 949 K C 0.022 176.367 176.600 -0.424 0.000 0.961 949 K CA -0.405 55.651 56.287 -0.386 0.000 0.873 949 K CB 1.367 33.719 32.500 -0.247 0.000 1.107 949 K HN 0.930 nan 8.250 nan 0.000 0.432 950 G N 4.525 113.003 108.800 -0.536 0.000 2.355 950 G HA2 0.292 4.251 3.960 -0.001 0.000 0.276 950 G HA3 0.292 4.251 3.960 -0.001 0.000 0.276 950 G C -0.218 174.576 174.900 -0.177 0.000 1.198 950 G CA -0.580 44.346 45.100 -0.290 0.000 0.876 950 G HN 0.544 nan 8.290 nan 0.000 0.478 951 L N 2.756 123.914 121.223 -0.109 0.000 2.281 951 L HA 0.425 4.765 4.340 -0.001 0.000 0.285 951 L C 1.216 178.060 176.870 -0.044 0.000 1.074 951 L CA -0.627 54.166 54.840 -0.077 0.000 0.817 951 L CB 1.023 43.041 42.059 -0.069 0.000 1.168 951 L HN 0.564 nan 8.230 nan 0.000 0.434 952 G N 1.621 110.418 108.800 -0.005 0.000 2.507 952 G HA2 0.177 4.136 3.960 -0.001 0.000 0.271 952 G HA3 0.177 4.136 3.960 -0.001 0.000 0.271 952 G C 0.525 175.431 174.900 0.011 0.000 1.189 952 G CA -0.509 44.596 45.100 0.008 0.000 0.859 952 G HN 0.731 nan 8.290 nan 0.000 0.542 953 K N -0.859 119.530 120.400 -0.018 0.000 2.209 953 K HA -0.035 4.285 4.320 -0.001 0.000 0.204 953 K C 0.457 177.095 176.600 0.063 0.000 1.048 953 K CA 0.979 57.268 56.287 0.003 0.000 0.940 953 K CB 0.033 32.511 32.500 -0.036 0.000 0.729 953 K HN 0.435 nan 8.250 nan 0.000 0.451 954 T N 0.737 115.366 114.554 0.124 0.000 2.824 954 T HA 0.265 4.614 4.350 -0.001 0.000 0.282 954 T C -0.773 174.076 174.700 0.249 0.000 0.993 954 T CA -0.792 61.441 62.100 0.221 0.000 0.967 954 T CB 1.941 71.023 68.868 0.357 0.000 0.960 954 T HN 0.070 nan 8.240 nan 0.000 0.441 955 T N 2.100 116.762 114.554 0.180 0.000 2.916 955 T HA 0.646 4.995 4.350 -0.001 0.000 0.292 955 T C -3.007 171.780 174.700 0.144 0.000 1.055 955 T CA -2.486 59.714 62.100 0.167 0.000 1.009 955 T CB 1.481 70.430 68.868 0.134 0.000 1.118 955 T HN 0.139 nan 8.240 nan 0.000 0.497 956 P HA 0.171 nan 4.420 nan 0.000 0.266 956 P C -0.465 176.897 177.300 0.103 0.000 1.195 956 P CA -0.135 63.045 63.100 0.133 0.000 0.768 956 P CB 0.201 31.997 31.700 0.160 0.000 0.838 957 D N 3.795 124.246 120.400 0.085 0.000 2.450 957 D HA 0.009 4.648 4.640 -0.001 0.000 0.247 957 D C -1.317 175.016 176.300 0.055 0.000 1.162 957 D CA -1.118 52.921 54.000 0.066 0.000 0.879 957 D CB 0.336 41.168 40.800 0.054 0.000 1.163 957 D HN 0.216 nan 8.370 nan 0.000 0.472 958 P HA -0.148 nan 4.420 nan 0.000 0.219 958 P C 1.068 178.384 177.300 0.027 0.000 1.146 958 P CA 0.910 64.034 63.100 0.041 0.000 0.808 958 P CB 0.070 31.796 31.700 0.044 0.000 0.779 959 S N -0.657 115.059 115.700 0.025 0.000 2.453 959 S HA 0.018 4.488 4.470 -0.001 0.000 0.231 959 S C 1.807 176.413 174.600 0.009 0.000 1.005 959 S CA 0.761 58.971 58.200 0.016 0.000 0.949 959 S CB -1.065 62.145 63.200 0.016 0.000 0.774 959 S HN 0.104 nan 8.310 nan 0.000 0.510 960 A N 1.573 124.401 122.820 0.014 0.000 2.359 960 A HA 0.297 4.617 4.320 -0.001 0.000 0.240 960 A C 0.591 178.167 177.584 -0.012 0.000 1.306 960 A CA -0.559 51.480 52.037 0.004 0.000 0.898 960 A CB -0.609 18.400 19.000 0.015 0.000 0.956 960 A HN 0.406 nan 8.150 nan 0.000 0.497 961 N N 0.417 119.108 118.700 -0.015 0.000 2.353 961 N HA 0.075 4.815 4.740 -0.001 0.000 0.248 961 N C -0.076 175.397 175.510 -0.063 0.000 1.240 961 N CA 0.561 53.583 53.050 -0.046 0.000 0.862 961 N CB 0.504 38.970 38.487 -0.036 0.000 1.086 961 N HN 0.323 nan 8.380 nan 0.000 0.453 962 I N 0.174 120.682 120.570 -0.104 0.000 4.499 962 I HA 0.468 4.637 4.170 -0.001 0.000 0.204 962 I C -0.189 175.868 176.117 -0.101 0.000 0.872 962 I CA -0.468 60.777 61.300 -0.092 0.000 1.678 962 I CB 0.822 38.775 38.000 -0.079 0.000 1.189 962 I HN 0.449 nan 8.210 nan 0.000 0.376 963 S N -0.762 114.881 115.700 -0.095 0.000 2.615 963 S HA 0.744 5.213 4.470 -0.001 0.000 0.269 963 S C -1.116 173.443 174.600 -0.069 0.000 1.161 963 S CA 0.221 58.372 58.200 -0.082 0.000 0.817 963 S CB 1.158 64.326 63.200 -0.054 0.000 1.131 963 S HN 0.755 nan 8.310 nan 0.000 0.467 964 L N 1.787 122.982 121.223 -0.047 0.000 1.258 964 L HA 0.136 4.475 4.340 -0.001 0.000 0.498 964 L C -0.772 176.085 176.870 -0.021 0.000 0.792 964 L CA 0.601 55.430 54.840 -0.020 0.000 1.947 964 L CB -0.621 41.428 42.059 -0.017 0.000 1.294 964 L HN 0.642 nan 8.230 nan 0.000 0.409 965 D N -0.036 120.341 120.400 -0.039 0.000 2.583 965 D HA 0.407 5.046 4.640 -0.001 0.000 0.282 965 D C 0.935 177.221 176.300 -0.022 0.000 1.485 965 D CA 1.023 55.010 54.000 -0.021 0.000 0.834 965 D CB 0.818 41.610 40.800 -0.012 0.000 1.258 965 D HN 0.466 nan 8.370 nan 0.000 0.470 966 G N 1.277 110.057 108.800 -0.034 0.000 2.368 966 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.290 966 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.290 966 G C 0.235 175.123 174.900 -0.021 0.000 1.098 966 G CA -0.035 45.048 45.100 -0.028 0.000 1.073 966 G HN 0.943 nan 8.290 nan 0.000 0.511 967 V N -1.168 118.730 119.914 -0.026 0.000 3.497 967 V HA -0.149 3.971 4.120 -0.001 0.000 0.484 967 V C 0.330 176.377 176.094 -0.079 0.000 0.682 967 V CA 0.879 63.151 62.300 -0.047 0.000 2.014 967 V CB -1.452 30.346 31.823 -0.041 0.000 2.451 967 V HN 1.479 nan 8.190 nan 0.000 0.502 968 D N 4.052 124.393 120.400 -0.099 0.000 2.268 968 D HA 0.734 5.373 4.640 -0.001 0.000 0.249 968 D C -0.167 176.013 176.300 -0.199 0.000 1.008 968 D CA -0.854 53.069 54.000 -0.128 0.000 0.939 968 D CB 2.225 42.967 40.800 -0.097 0.000 1.170 968 D HN 0.475 nan 8.370 nan 0.000 0.468 969 V N 0.613 120.381 119.914 -0.243 0.000 2.380 969 V HA 0.257 4.377 4.120 -0.001 0.000 0.272 969 V C -2.539 173.291 176.094 -0.441 0.000 1.011 969 V CA -1.530 60.509 62.300 -0.435 0.000 0.826 969 V CB 1.243 32.786 31.823 -0.467 0.000 1.040 969 V HN 0.436 nan 8.190 nan 0.000 0.441 970 P HA 0.085 nan 4.420 nan 0.000 0.254 970 P C 0.557 177.898 177.300 0.070 0.000 1.467 970 P CA 0.335 63.409 63.100 -0.042 0.000 1.281 970 P CB 0.506 32.260 31.700 0.090 0.000 1.754 971 L N 2.415 123.619 121.223 -0.031 0.000 2.298 971 L HA 0.292 4.631 4.340 -0.001 0.000 0.209 971 L C 1.469 178.421 176.870 0.137 0.000 1.084 971 L CA 0.751 55.620 54.840 0.048 0.000 0.816 971 L CB -0.730 41.284 42.059 -0.075 0.000 0.967 971 L HN 0.243 nan 8.230 nan 0.000 0.460 972 G N 0.259 109.112 108.800 0.089 0.000 2.225 972 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.245 972 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.245 972 G C 0.171 175.133 174.900 0.104 0.000 1.249 972 G CA 0.395 45.545 45.100 0.084 0.000 0.919 972 G HN 0.160 nan 8.290 nan 0.000 0.486 973 T N 1.892 116.500 114.554 0.089 0.000 2.240 973 T HA -0.024 4.326 4.350 -0.001 0.000 0.188 973 T C 1.445 176.191 174.700 0.077 0.000 1.092 973 T CA 0.670 62.816 62.100 0.077 0.000 1.595 973 T CB -0.526 68.376 68.868 0.057 0.000 1.014 973 T HN 1.104 nan 8.240 nan 0.000 0.439 974 G N 6.553 115.401 108.800 0.080 0.000 2.635 974 G HA2 0.354 4.313 3.960 -0.001 0.000 0.289 974 G HA3 0.354 4.313 3.960 -0.001 0.000 0.289 974 G C 0.543 175.499 174.900 0.094 0.000 0.705 974 G CA -0.065 45.088 45.100 0.087 0.000 2.034 974 G HN 1.074 nan 8.290 nan 0.000 0.519 975 I N -0.683 119.940 120.570 0.088 0.000 3.322 975 I HA 0.545 4.715 4.170 -0.001 0.000 0.296 975 I C 0.507 176.681 176.117 0.096 0.000 1.101 975 I CA -0.678 60.673 61.300 0.085 0.000 1.166 975 I CB 0.900 38.940 38.000 0.067 0.000 1.475 975 I HN 0.091 nan 8.210 nan 0.000 0.665 976 S N 1.470 117.219 115.700 0.081 0.000 2.565 976 S HA 0.303 4.773 4.470 -0.001 0.000 0.274 976 S C 0.080 174.720 174.600 0.067 0.000 1.309 976 S CA -0.632 57.616 58.200 0.079 0.000 1.043 976 S CB 0.749 63.990 63.200 0.068 0.000 0.939 976 S HN 0.827 nan 8.310 nan 0.000 0.504 977 S N 2.545 118.287 115.700 0.069 0.000 2.617 977 S HA 0.353 4.823 4.470 -0.001 0.000 0.259 977 S C 1.593 176.218 174.600 0.041 0.000 1.301 977 S CA -0.339 57.894 58.200 0.056 0.000 0.984 977 S CB 0.314 63.547 63.200 0.055 0.000 0.954 977 S HN 0.779 nan 8.310 nan 0.000 0.572 978 G N -0.330 108.491 108.800 0.036 0.000 2.422 978 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.218 978 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.218 978 G C 0.376 175.289 174.900 0.021 0.000 1.146 978 G CA 0.394 45.510 45.100 0.028 0.000 0.769 978 G HN 0.647 nan 8.290 nan 0.000 0.547 979 V N 2.940 122.864 119.914 0.016 0.000 2.341 979 V HA 0.022 4.141 4.120 -0.001 0.000 0.248 979 V C 1.158 177.252 176.094 -0.000 0.000 1.107 979 V CA 0.260 62.562 62.300 0.004 0.000 1.069 979 V CB 0.123 31.942 31.823 -0.006 0.000 1.177 979 V HN 0.604 nan 8.190 nan 0.000 0.492 980 N N 3.055 121.758 118.700 0.004 0.000 2.409 980 N HA -0.111 4.628 4.740 -0.001 0.000 0.179 980 N C 0.636 176.142 175.510 -0.006 0.000 1.032 980 N CA 0.498 53.549 53.050 0.002 0.000 0.898 980 N CB -0.150 38.343 38.487 0.010 0.000 0.971 980 N HN 0.614 nan 8.380 nan 0.000 0.441 981 D N 0.100 120.496 120.400 -0.007 0.000 2.977 981 D HA 0.028 4.668 4.640 -0.001 0.000 0.241 981 D C -0.077 176.212 176.300 -0.019 0.000 1.206 981 D CA 0.339 54.340 54.000 0.001 0.000 0.902 981 D CB -0.482 40.325 40.800 0.012 0.000 1.131 981 D HN 0.294 nan 8.370 nan 0.000 0.447 982 T N -2.188 112.343 114.554 -0.038 0.000 2.843 982 T HA 0.235 4.584 4.350 -0.001 0.000 0.302 982 T C 0.388 175.026 174.700 -0.104 0.000 1.232 982 T CA -0.574 61.428 62.100 -0.164 0.000 1.009 982 T CB 1.789 70.570 68.868 -0.146 0.000 1.254 982 T HN -0.191 nan 8.240 nan 0.000 0.504 983 S N 1.405 116.983 115.700 -0.203 0.000 2.593 983 S HA 0.380 4.849 4.470 -0.001 0.000 0.217 983 S C 0.158 174.748 174.600 -0.018 0.000 0.966 983 S CA -0.076 58.139 58.200 0.024 0.000 0.914 983 S CB -0.445 62.840 63.200 0.143 0.000 0.776 983 S HN 0.451 nan 8.310 nan 0.000 0.523 984 L N 2.152 123.337 121.223 -0.063 0.000 2.362 984 L HA 0.326 4.666 4.340 -0.001 0.000 0.275 984 L C 0.836 177.601 176.870 -0.175 0.000 0.998 984 L CA -1.051 53.745 54.840 -0.074 0.000 0.820 984 L CB 1.524 43.579 42.059 -0.007 0.000 1.270 984 L HN 0.023 nan 8.230 nan 0.000 0.415 985 L N 2.188 123.226 121.223 -0.308 0.000 2.059 985 L HA -0.218 4.121 4.340 -0.001 0.000 0.242 985 L C -0.153 176.196 176.870 -0.868 0.000 1.107 985 L CA 1.667 56.051 54.840 -0.760 0.000 0.836 985 L CB -1.671 39.857 42.059 -0.885 0.000 0.933 985 L HN 0.421 nan 8.230 nan 0.000 0.446 986 Y N -1.731 118.588 120.300 0.031 0.000 2.492 986 Y HA 0.511 5.061 4.550 -0.001 0.000 0.346 986 Y C 0.213 176.154 175.900 0.067 0.000 0.997 986 Y CA -2.343 55.796 58.100 0.064 0.000 1.025 986 Y CB 0.166 38.687 38.460 0.102 0.000 1.263 986 Y HN 0.072 nan 8.280 nan 0.000 0.454 987 N N 2.165 120.975 118.700 0.183 0.000 1.763 987 N HA -0.155 4.585 4.740 -0.001 0.000 0.337 987 N C -0.638 174.875 175.510 0.005 0.000 1.240 987 N CA 0.835 53.907 53.050 0.037 0.000 0.785 987 N CB 0.224 38.763 38.487 0.087 0.000 1.003 987 N HN 0.723 nan 8.380 nan 0.000 0.508 988 E N 0.529 120.599 120.200 -0.216 0.000 2.277 988 E HA 0.455 4.805 4.350 -0.001 0.000 0.266 988 E C -1.041 175.149 176.600 -0.684 0.000 0.901 988 E CA -0.634 55.633 56.400 -0.222 0.000 0.782 988 E CB 1.241 30.927 29.700 -0.024 0.000 1.228 988 E HN 0.403 nan 8.360 nan 0.000 0.424 989 Y N 0.970 121.307 120.300 0.061 0.000 2.364 989 Y HA 0.546 5.096 4.550 -0.001 0.000 0.340 989 Y C -0.490 175.389 175.900 -0.034 0.000 0.975 989 Y CA -0.822 57.283 58.100 0.008 0.000 1.089 989 Y CB 1.050 39.552 38.460 0.070 0.000 1.192 989 Y HN 0.272 nan 8.280 nan 0.000 0.454 990 I N 3.555 124.062 120.570 -0.106 0.000 2.569 990 I HA 0.555 4.724 4.170 -0.001 0.000 0.290 990 I C -0.991 174.950 176.117 -0.294 0.000 1.088 990 I CA -1.002 60.087 61.300 -0.353 0.000 1.047 990 I CB 2.094 39.593 38.000 -0.834 0.000 1.237 990 I HN 0.328 nan 8.210 nan 0.000 0.421 991 V N 2.194 121.943 119.914 -0.276 0.000 2.513 991 V HA 0.424 4.544 4.120 -0.001 0.000 0.299 991 V C -0.435 175.386 176.094 -0.455 0.000 1.035 991 V CA -0.497 61.652 62.300 -0.252 0.000 0.889 991 V CB 1.160 32.949 31.823 -0.057 0.000 0.988 991 V HN 0.672 nan 8.190 nan 0.000 0.440 992 Y N 0.887 121.150 120.300 -0.061 0.000 2.468 992 Y HA 0.394 4.943 4.550 -0.001 0.000 0.268 992 Y C 0.872 176.731 175.900 -0.069 0.000 1.177 992 Y CA -0.159 57.902 58.100 -0.064 0.000 1.265 992 Y CB 0.427 38.859 38.460 -0.047 0.000 1.103 992 Y HN 0.765 nan 8.280 nan 0.000 0.522 993 D N 0.486 120.870 120.400 -0.026 0.000 2.738 993 D HA 0.122 4.761 4.640 -0.001 0.000 0.237 993 D C 0.610 176.814 176.300 -0.160 0.000 1.123 993 D CA -0.199 53.747 54.000 -0.090 0.000 0.856 993 D CB 2.180 42.896 40.800 -0.141 0.000 1.552 993 D HN 0.143 nan 8.370 nan 0.000 0.480 994 I N 1.977 122.477 120.570 -0.116 0.000 3.030 994 I HA 0.063 4.233 4.170 -0.001 0.000 0.270 994 I C 1.441 177.492 176.117 -0.110 0.000 1.211 994 I CA 0.810 62.047 61.300 -0.104 0.000 1.479 994 I CB -0.895 37.060 38.000 -0.075 0.000 1.105 994 I HN 0.338 nan 8.210 nan 0.000 0.447 995 A N 0.799 123.533 122.820 -0.144 0.000 2.225 995 A HA -0.164 4.156 4.320 -0.001 0.000 0.215 995 A C 2.052 179.492 177.584 -0.240 0.000 1.164 995 A CA 0.880 52.840 52.037 -0.129 0.000 0.710 995 A CB -0.823 18.144 19.000 -0.054 0.000 0.780 995 A HN 0.683 nan 8.150 nan 0.000 0.473 996 Q N -0.438 119.119 119.800 -0.405 0.000 2.322 996 Q HA 0.218 4.557 4.340 -0.001 0.000 0.203 996 Q C 0.048 176.035 176.000 -0.021 0.000 0.923 996 Q CA 0.141 55.749 55.803 -0.325 0.000 0.949 996 Q CB 0.188 28.668 28.738 -0.431 0.000 1.039 996 Q HN 0.539 nan 8.270 nan 0.000 0.496 997 V N -1.630 118.258 119.914 -0.044 0.000 2.769 997 V HA 0.515 4.634 4.120 -0.001 0.000 0.312 997 V C -1.345 174.532 176.094 -0.361 0.000 1.061 997 V CA -0.930 61.259 62.300 -0.185 0.000 0.931 997 V CB 2.127 33.889 31.823 -0.101 0.000 1.010 997 V HN 0.114 nan 8.190 nan 0.000 0.433 998 N N 4.281 122.543 118.700 -0.731 0.000 2.392 998 N HA 0.446 5.186 4.740 -0.001 0.000 0.283 998 N C -1.099 174.209 175.510 -0.337 0.000 1.003 998 N CA -0.616 52.060 53.050 -0.623 0.000 0.892 998 N CB 1.709 39.590 38.487 -1.010 0.000 1.193 998 N HN 0.781 nan 8.380 nan 0.000 0.487 999 L N 3.851 124.959 121.223 -0.192 0.000 2.360 999 L HA 0.149 4.489 4.340 -0.001 0.000 0.276 999 L C 1.347 178.135 176.870 -0.137 0.000 1.121 999 L CA -0.149 54.627 54.840 -0.105 0.000 0.845 999 L CB 0.978 43.020 42.059 -0.028 0.000 1.143 999 L HN 0.492 nan 8.230 nan 0.000 0.452 1000 K N 2.720 123.042 120.400 -0.129 0.000 2.218 1000 K HA 0.163 4.482 4.320 -0.001 0.000 0.214 1000 K C -0.504 175.908 176.600 -0.315 0.000 1.033 1000 K CA 1.017 57.122 56.287 -0.303 0.000 0.949 1000 K CB 0.167 32.426 32.500 -0.401 0.000 0.993 1000 K HN 0.271 nan 8.250 nan 0.000 0.464 1001 Y N 1.166 121.532 120.300 0.110 0.000 2.376 1001 Y HA 0.285 4.834 4.550 -0.001 0.000 0.326 1001 Y C -0.450 175.592 175.900 0.238 0.000 0.970 1001 Y CA -1.361 56.842 58.100 0.173 0.000 1.248 1001 Y CB 1.012 39.573 38.460 0.168 0.000 1.117 1001 Y HN -0.096 nan 8.280 nan 0.000 0.476 1002 L N 5.307 126.761 121.223 0.385 0.000 2.485 1002 L HA 0.261 4.601 4.340 -0.001 0.000 0.279 1002 L C -0.974 176.187 176.870 0.484 0.000 1.124 1002 L CA -0.089 54.949 54.840 0.330 0.000 0.888 1002 L CB -0.447 41.644 42.059 0.053 0.000 1.217 1002 L HN 0.439 nan 8.230 nan 0.000 0.464 1003 L N 4.835 126.295 121.223 0.396 0.000 2.350 1003 L HA 0.335 4.675 4.340 -0.001 0.000 0.275 1003 L C 0.318 177.345 176.870 0.261 0.000 1.099 1003 L CA -0.076 54.962 54.840 0.330 0.000 0.808 1003 L CB 0.624 42.818 42.059 0.225 0.000 1.149 1003 L HN 0.509 nan 8.230 nan 0.000 0.442 1004 K N 3.381 123.947 120.400 0.277 0.000 2.231 1004 K HA 0.460 4.779 4.320 -0.001 0.000 0.275 1004 K C -0.904 175.742 176.600 0.076 0.000 1.105 1004 K CA -0.070 56.334 56.287 0.196 0.000 0.931 1004 K CB 0.138 32.783 32.500 0.242 0.000 1.296 1004 K HN 0.558 nan 8.250 nan 0.000 0.446 1005 L N 2.925 124.179 121.223 0.052 0.000 2.358 1005 L HA 0.589 4.929 4.340 -0.001 0.000 0.268 1005 L C -1.019 175.827 176.870 -0.040 0.000 1.032 1005 L CA -0.808 53.948 54.840 -0.140 0.000 0.805 1005 L CB 1.186 43.002 42.059 -0.405 0.000 1.253 1005 L HN 0.533 nan 8.230 nan 0.000 0.452 1006 K N 2.051 122.336 120.400 -0.190 0.000 2.507 1006 K HA 0.439 4.758 4.320 -0.001 0.000 0.252 1006 K C -1.871 174.798 176.600 0.115 0.000 0.943 1006 K CA -0.280 56.081 56.287 0.125 0.000 0.808 1006 K CB 0.878 33.426 32.500 0.080 0.000 1.142 1006 K HN 0.271 nan 8.250 nan 0.000 0.426 1007 F N 2.758 122.832 119.950 0.207 0.000 2.371 1007 F HA 0.372 4.898 4.527 -0.001 0.000 0.363 1007 F C -0.097 175.986 175.800 0.470 0.000 1.122 1007 F CA -0.992 57.206 58.000 0.331 0.000 1.129 1007 F CB 0.769 40.014 39.000 0.409 0.000 1.173 1007 F HN 0.441 nan 8.300 nan 0.000 0.489 1008 N N 4.548 123.506 118.700 0.430 0.000 2.521 1008 N HA 0.322 5.061 4.740 -0.001 0.000 0.236 1008 N C -0.935 174.862 175.510 0.479 0.000 1.067 1008 N CA -0.352 52.917 53.050 0.365 0.000 0.939 1008 N CB 0.265 38.841 38.487 0.148 0.000 1.201 1008 N HN 0.242 nan 8.380 nan 0.000 0.511 1009 F N -0.473 119.563 119.950 0.144 0.000 2.497 1009 F HA 0.554 5.080 4.527 -0.001 0.000 0.331 1009 F C 0.946 176.791 175.800 0.075 0.000 1.060 1009 F CA -1.909 56.169 58.000 0.130 0.000 0.989 1009 F CB 1.076 40.167 39.000 0.152 0.000 1.245 1009 F HN 0.105 nan 8.300 nan 0.000 0.486 1010 K N 0.777 121.342 120.400 0.275 0.000 2.832 1010 K HA 0.217 4.537 4.320 -0.001 0.000 0.211 1010 K C -0.343 176.316 176.600 0.098 0.000 1.112 1010 K CA -0.162 56.215 56.287 0.149 0.000 1.108 1010 K CB -0.221 32.372 32.500 0.155 0.000 0.899 1010 K HN 0.959 nan 8.250 nan 0.000 0.464 1011 T N 0.000 114.599 114.554 0.075 0.000 3.816 1011 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 1011 T CA 0.000 62.128 62.100 0.046 0.000 1.349 1011 T CB 0.000 68.884 68.868 0.027 0.000 0.612 1011 T HN 0.000 nan 8.240 nan 0.000 0.658