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 1wok_1_D 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 0.000 176.602 176.600 0.004 0.000 0.988 662 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 662 K CB 0.000 32.500 32.500 0.001 0.000 1.064 663 S N -0.535 115.170 115.700 0.008 0.000 2.656 663 S HA 0.424 4.894 4.470 -0.000 0.000 0.265 663 S C -1.564 173.048 174.600 0.019 0.000 1.132 663 S CA -0.063 58.148 58.200 0.019 0.000 0.819 663 S CB 1.361 64.579 63.200 0.029 0.000 1.119 663 S HN 0.162 nan 8.310 nan 0.000 0.476 664 K N 0.366 120.784 120.400 0.032 0.000 2.400 664 K HA 0.354 4.674 4.320 -0.000 0.000 0.155 664 K C -0.493 176.133 176.600 0.043 0.000 1.954 664 K CA -0.271 56.034 56.287 0.030 0.000 1.203 664 K CB -0.720 31.793 32.500 0.021 0.000 2.000 664 K HN 0.337 nan 8.250 nan 0.000 0.532 665 L N 3.930 125.193 121.223 0.066 0.000 2.628 665 L HA 0.104 4.443 4.340 -0.000 0.000 0.292 665 L C -1.859 175.031 176.870 0.033 0.000 1.250 665 L CA -0.732 54.151 54.840 0.072 0.000 0.892 665 L CB -1.044 41.078 42.059 0.105 0.000 1.138 665 L HN 0.063 nan 8.230 nan 0.000 0.502 666 P HA -0.024 nan 4.420 nan 0.000 0.270 666 P C 0.844 178.152 177.300 0.014 0.000 1.221 666 P CA -0.125 62.991 63.100 0.027 0.000 0.788 666 P CB 0.607 32.333 31.700 0.044 0.000 0.904 667 K N 2.737 123.155 120.400 0.031 0.000 2.044 667 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 667 K C -0.874 175.744 176.600 0.030 0.000 1.049 667 K CA 2.188 58.493 56.287 0.030 0.000 0.927 667 K CB -1.465 31.059 32.500 0.039 0.000 0.713 667 K HN 0.378 nan 8.250 nan 0.000 0.443 668 P HA -0.141 nan 4.420 nan 0.000 0.218 668 P C 1.186 178.432 177.300 -0.089 0.000 1.148 668 P CA 0.968 64.149 63.100 0.134 0.000 0.822 668 P CB 0.137 32.067 31.700 0.383 0.000 0.784 669 V N -0.401 119.370 119.914 -0.238 0.000 2.453 669 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 669 V C 2.476 178.443 176.094 -0.212 0.000 1.048 669 V CA 1.601 63.663 62.300 -0.397 0.000 1.049 669 V CB -1.023 30.616 31.823 -0.307 0.000 0.672 669 V HN 0.142 nan 8.190 nan 0.000 0.457 670 Q N 0.253 119.998 119.800 -0.092 0.000 1.990 670 Q HA -0.221 4.119 4.340 -0.000 0.000 0.200 670 Q C 1.901 177.887 176.000 -0.023 0.000 0.980 670 Q CA 1.770 57.553 55.803 -0.033 0.000 0.832 670 Q CB -0.771 27.967 28.738 -0.000 0.000 0.897 670 Q HN 0.620 nan 8.270 nan 0.000 0.427 671 D N 0.420 120.814 120.400 -0.010 0.000 2.417 671 D HA -0.121 4.519 4.640 -0.000 0.000 0.225 671 D C 1.487 177.787 176.300 -0.001 0.000 0.983 671 D CA 0.436 54.442 54.000 0.010 0.000 0.949 671 D CB 0.058 40.879 40.800 0.035 0.000 0.879 671 D HN 0.098 nan 8.370 nan 0.000 0.520 672 L N -0.770 120.427 121.223 -0.043 0.000 2.541 672 L HA 0.119 4.459 4.340 -0.000 0.000 0.187 672 L C 1.495 178.335 176.870 -0.049 0.000 1.098 672 L CA 0.547 55.350 54.840 -0.062 0.000 0.846 672 L CB -0.254 41.716 42.059 -0.149 0.000 1.151 672 L HN -0.145 nan 8.230 nan 0.000 0.492 673 I N 1.359 121.893 120.570 -0.060 0.000 2.300 673 I HA -0.303 3.867 4.170 -0.000 0.000 0.252 673 I C 2.315 178.532 176.117 0.167 0.000 1.119 673 I CA 1.968 63.294 61.300 0.043 0.000 1.384 673 I CB -1.478 36.549 38.000 0.045 0.000 1.062 673 I HN 0.504 nan 8.210 nan 0.000 0.426 674 K N 1.322 121.782 120.400 0.099 0.000 2.021 674 K HA -0.056 4.263 4.320 -0.000 0.000 0.205 674 K C 1.996 178.650 176.600 0.089 0.000 1.047 674 K CA 1.084 57.443 56.287 0.120 0.000 0.943 674 K CB -0.819 31.724 32.500 0.071 0.000 0.725 674 K HN 0.092 nan 8.250 nan 0.000 0.439 675 M N 0.750 120.369 119.600 0.032 0.000 2.143 675 M HA -0.161 4.319 4.480 -0.000 0.000 0.258 675 M C 1.837 178.117 176.300 -0.032 0.000 1.071 675 M CA 1.401 56.701 55.300 -0.000 0.000 1.088 675 M CB -0.578 32.008 32.600 -0.023 0.000 1.360 675 M HN 0.130 nan 8.290 nan 0.000 0.404 676 I N -1.026 119.493 120.570 -0.084 0.000 2.315 676 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 676 I C 1.590 177.436 176.117 -0.450 0.000 1.117 676 I CA 1.807 62.936 61.300 -0.285 0.000 1.404 676 I CB -1.015 36.733 38.000 -0.421 0.000 1.071 676 I HN 0.220 nan 8.210 nan 0.000 0.419 677 F N 0.184 120.161 119.950 0.045 0.000 2.661 677 F HA 0.187 4.714 4.527 -0.000 0.000 0.306 677 F C 0.755 176.588 175.800 0.056 0.000 1.094 677 F CA -1.013 57.020 58.000 0.054 0.000 1.254 677 F CB -0.256 38.769 39.000 0.043 0.000 1.040 677 F HN -0.103 nan 8.300 nan 0.000 0.562 678 D N 1.390 121.879 120.400 0.149 0.000 2.426 678 D HA -0.035 4.605 4.640 -0.000 0.000 0.271 678 D C 1.361 177.722 176.300 0.102 0.000 1.376 678 D CA 0.403 54.467 54.000 0.107 0.000 1.149 678 D CB 0.590 41.424 40.800 0.058 0.000 1.118 678 D HN 0.077 nan 8.370 nan 0.000 0.529 679 V N 3.214 123.211 119.914 0.137 0.000 2.867 679 V HA -0.202 3.918 4.120 -0.000 0.000 0.260 679 V C 2.241 178.373 176.094 0.064 0.000 1.099 679 V CA 1.458 63.840 62.300 0.136 0.000 1.122 679 V CB -0.621 31.317 31.823 0.192 0.000 0.708 679 V HN 0.538 nan 8.190 nan 0.000 0.490 680 E N 0.742 120.973 120.200 0.051 0.000 2.001 680 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 680 E C 2.451 179.054 176.600 0.005 0.000 0.994 680 E CA 1.594 58.007 56.400 0.021 0.000 0.815 680 E CB -0.151 29.561 29.700 0.020 0.000 0.770 680 E HN 0.570 nan 8.360 nan 0.000 0.453 681 S N 0.739 116.444 115.700 0.008 0.000 2.372 681 S HA -0.248 4.222 4.470 -0.000 0.000 0.227 681 S C 1.943 176.537 174.600 -0.009 0.000 1.044 681 S CA 1.824 60.020 58.200 -0.006 0.000 1.050 681 S CB -0.346 62.852 63.200 -0.002 0.000 0.901 681 S HN 0.314 nan 8.310 nan 0.000 0.447 682 M N 0.855 120.457 119.600 0.004 0.000 2.331 682 M HA -0.222 4.258 4.480 -0.000 0.000 0.260 682 M C 1.847 178.130 176.300 -0.029 0.000 1.072 682 M CA 1.433 56.731 55.300 -0.003 0.000 1.065 682 M CB -0.563 32.043 32.600 0.010 0.000 1.392 682 M HN 0.251 nan 8.290 nan 0.000 0.427 683 K N 0.296 120.673 120.400 -0.038 0.000 2.078 683 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 683 K C 1.969 178.537 176.600 -0.054 0.000 1.043 683 K CA 0.671 56.925 56.287 -0.056 0.000 0.960 683 K CB -0.198 32.268 32.500 -0.056 0.000 0.761 683 K HN 0.184 nan 8.250 nan 0.000 0.448 684 K N 1.252 121.622 120.400 -0.050 0.000 2.362 684 K HA -0.146 4.174 4.320 -0.000 0.000 0.202 684 K C 1.800 178.352 176.600 -0.081 0.000 1.045 684 K CA 1.191 57.440 56.287 -0.063 0.000 0.936 684 K CB -0.007 32.459 32.500 -0.056 0.000 0.747 684 K HN 0.166 nan 8.250 nan 0.000 0.467 685 A N 0.997 123.783 122.820 -0.057 0.000 1.878 685 A HA -0.024 4.296 4.320 -0.000 0.000 0.213 685 A C 2.027 179.610 177.584 -0.002 0.000 1.192 685 A CA 0.935 52.943 52.037 -0.049 0.000 0.619 685 A CB -0.304 18.706 19.000 0.016 0.000 0.837 685 A HN 0.303 nan 8.150 nan 0.000 0.446 686 M N -0.125 119.491 119.600 0.026 0.000 2.358 686 M HA -0.113 4.366 4.480 -0.000 0.000 0.264 686 M C 1.906 178.194 176.300 -0.019 0.000 1.064 686 M CA 0.959 56.290 55.300 0.052 0.000 1.093 686 M CB -0.392 32.189 32.600 -0.032 0.000 1.401 686 M HN 0.258 nan 8.290 nan 0.000 0.440 687 V N -0.169 119.698 119.914 -0.077 0.000 2.323 687 V HA -0.193 3.927 4.120 -0.000 0.000 0.244 687 V C 2.013 178.014 176.094 -0.154 0.000 1.041 687 V CA 1.702 63.934 62.300 -0.113 0.000 1.025 687 V CB -0.634 31.128 31.823 -0.101 0.000 0.656 687 V HN 0.334 nan 8.190 nan 0.000 0.451 688 E N -0.260 119.801 120.200 -0.231 0.000 2.233 688 E HA -0.213 4.137 4.350 -0.000 0.000 0.199 688 E C 1.686 178.027 176.600 -0.432 0.000 1.004 688 E CA 1.475 57.652 56.400 -0.371 0.000 0.819 688 E CB -0.339 29.036 29.700 -0.541 0.000 0.738 688 E HN 0.797 nan 8.360 nan 0.000 0.478 689 Y N 0.093 120.336 120.300 -0.094 0.000 2.461 689 Y HA 0.165 4.715 4.550 -0.000 0.000 0.277 689 Y C -0.136 175.642 175.900 -0.204 0.000 1.182 689 Y CA 0.340 58.388 58.100 -0.087 0.000 1.276 689 Y CB -0.127 38.279 38.460 -0.090 0.000 1.087 689 Y HN -0.051 nan 8.280 nan 0.000 0.519 690 E N -0.543 119.568 120.200 -0.149 0.000 2.468 690 E HA -0.205 4.144 4.350 -0.000 0.000 0.264 690 E C -0.651 175.607 176.600 -0.570 0.000 1.069 690 E CA 0.283 56.516 56.400 -0.277 0.000 0.768 690 E CB -2.085 27.534 29.700 -0.135 0.000 1.332 690 E HN 0.411 nan 8.360 nan 0.000 0.398 691 I N 0.675 120.996 120.570 -0.416 0.000 2.499 691 I HA 0.128 4.298 4.170 -0.000 0.000 0.296 691 I C 0.859 176.826 176.117 -0.250 0.000 0.992 691 I CA -0.505 60.558 61.300 -0.396 0.000 1.297 691 I CB 0.729 38.578 38.000 -0.252 0.000 1.410 691 I HN -0.003 nan 8.210 nan 0.000 0.507 692 D N 5.687 125.964 120.400 -0.205 0.000 2.558 692 D HA 0.036 4.676 4.640 -0.000 0.000 0.221 692 D C 0.740 176.975 176.300 -0.108 0.000 1.143 692 D CA -0.337 53.581 54.000 -0.137 0.000 1.010 692 D CB 0.389 41.126 40.800 -0.105 0.000 1.068 692 D HN 0.299 nan 8.370 nan 0.000 0.511 693 L N 2.381 123.540 121.223 -0.107 0.000 2.814 693 L HA -0.092 4.248 4.340 -0.000 0.000 0.248 693 L C 1.233 178.058 176.870 -0.074 0.000 1.169 693 L CA 1.248 56.032 54.840 -0.093 0.000 0.872 693 L CB -0.234 41.771 42.059 -0.090 0.000 1.029 693 L HN 0.335 nan 8.230 nan 0.000 0.452 694 Q N -0.874 118.886 119.800 -0.066 0.000 2.247 694 Q HA 0.147 4.487 4.340 -0.000 0.000 0.204 694 Q C 0.969 176.943 176.000 -0.044 0.000 0.872 694 Q CA 0.222 55.995 55.803 -0.050 0.000 0.951 694 Q CB 0.532 29.245 28.738 -0.043 0.000 1.099 694 Q HN 0.516 nan 8.270 nan 0.000 0.501 695 K N -0.862 119.507 120.400 -0.053 0.000 2.613 695 K HA 0.217 4.537 4.320 -0.000 0.000 0.209 695 K C -0.100 176.468 176.600 -0.055 0.000 1.556 695 K CA 0.011 56.271 56.287 -0.046 0.000 1.017 695 K CB 0.875 33.351 32.500 -0.039 0.000 1.291 695 K HN -0.047 nan 8.250 nan 0.000 0.629 696 M N 2.484 122.041 119.600 -0.071 0.000 3.269 696 M HA 0.253 4.733 4.480 -0.000 0.000 0.340 696 M C -2.942 173.299 176.300 -0.098 0.000 1.662 696 M CA -1.973 53.277 55.300 -0.082 0.000 0.547 696 M CB 1.051 33.595 32.600 -0.094 0.000 1.449 696 M HN -0.245 nan 8.290 nan 0.000 0.459 697 P HA 0.243 nan 4.420 nan 0.000 0.278 697 P C 0.723 177.906 177.300 -0.195 0.000 1.258 697 P CA -0.462 62.558 63.100 -0.135 0.000 0.811 697 P CB 1.212 32.846 31.700 -0.110 0.000 1.063 698 L N 0.496 121.527 121.223 -0.321 0.000 2.197 698 L HA -0.183 4.157 4.340 -0.000 0.000 0.215 698 L C 2.655 179.192 176.870 -0.555 0.000 1.095 698 L CA 2.152 56.670 54.840 -0.537 0.000 0.764 698 L CB -1.361 40.129 42.059 -0.948 0.000 0.897 698 L HN 0.577 nan 8.230 nan 0.000 0.436 699 G N -0.248 108.334 108.800 -0.363 0.000 2.471 699 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.219 699 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.219 699 G C 1.326 176.266 174.900 0.067 0.000 1.125 699 G CA 0.307 45.429 45.100 0.038 0.000 0.775 699 G HN 0.374 nan 8.290 nan 0.000 0.548 700 K N -0.074 120.319 120.400 -0.013 0.000 2.618 700 K HA 0.383 4.703 4.320 -0.000 0.000 0.207 700 K C 0.035 176.627 176.600 -0.014 0.000 1.058 700 K CA -0.351 55.935 56.287 -0.000 0.000 1.086 700 K CB 0.648 33.139 32.500 -0.015 0.000 0.827 700 K HN 0.178 nan 8.250 nan 0.000 0.481 701 L N 1.242 122.458 121.223 -0.011 0.000 2.479 701 L HA 0.304 4.644 4.340 -0.000 0.000 0.249 701 L C 0.337 177.216 176.870 0.015 0.000 1.178 701 L CA -0.103 54.727 54.840 -0.016 0.000 0.811 701 L CB 1.207 43.252 42.059 -0.024 0.000 1.187 701 L HN 0.227 nan 8.230 nan 0.000 0.480 702 S N -1.018 114.686 115.700 0.007 0.000 2.714 702 S HA 0.101 4.571 4.470 -0.000 0.000 0.297 702 S C -0.145 174.466 174.600 0.019 0.000 0.993 702 S CA -0.843 57.369 58.200 0.021 0.000 0.844 702 S CB 1.163 64.374 63.200 0.019 0.000 1.043 702 S HN 0.685 nan 8.310 nan 0.000 0.457 703 K N 1.506 121.925 120.400 0.032 0.000 1.978 703 K HA -0.124 4.196 4.320 -0.000 0.000 0.214 703 K C 1.830 178.457 176.600 0.045 0.000 1.049 703 K CA 1.931 58.245 56.287 0.044 0.000 0.939 703 K CB -0.352 32.175 32.500 0.045 0.000 0.721 703 K HN 0.678 nan 8.250 nan 0.000 0.441 704 R N 0.705 121.227 120.500 0.036 0.000 2.226 704 R HA -0.202 4.138 4.340 -0.000 0.000 0.246 704 R C 2.383 178.699 176.300 0.027 0.000 1.161 704 R CA 1.935 58.055 56.100 0.033 0.000 0.997 704 R CB -0.323 29.993 30.300 0.025 0.000 0.870 704 R HN 0.517 nan 8.270 nan 0.000 0.465 705 Q N 0.532 120.340 119.800 0.013 0.000 2.107 705 Q HA 0.004 4.344 4.340 -0.000 0.000 0.195 705 Q C 2.001 177.991 176.000 -0.016 0.000 0.964 705 Q CA 0.850 56.647 55.803 -0.009 0.000 0.833 705 Q CB 0.094 28.816 28.738 -0.028 0.000 0.910 705 Q HN 0.334 nan 8.270 nan 0.000 0.465 706 I N 1.134 121.692 120.570 -0.019 0.000 2.194 706 I HA -0.351 3.819 4.170 -0.000 0.000 0.246 706 I C 2.440 178.585 176.117 0.048 0.000 1.093 706 I CA 1.492 62.765 61.300 -0.045 0.000 1.355 706 I CB -0.421 37.554 38.000 -0.041 0.000 1.046 706 I HN 0.390 nan 8.210 nan 0.000 0.413 707 Q N 0.646 120.520 119.800 0.125 0.000 2.112 707 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 707 Q C 2.462 178.555 176.000 0.156 0.000 0.987 707 Q CA 1.960 57.880 55.803 0.195 0.000 0.858 707 Q CB -0.321 28.487 28.738 0.117 0.000 0.905 707 Q HN 0.619 nan 8.270 nan 0.000 0.420 708 A N 0.745 123.615 122.820 0.082 0.000 1.969 708 A HA -0.067 4.252 4.320 -0.000 0.000 0.218 708 A C 2.230 179.862 177.584 0.080 0.000 1.169 708 A CA 1.394 53.470 52.037 0.065 0.000 0.635 708 A CB -0.624 18.392 19.000 0.027 0.000 0.810 708 A HN 0.402 nan 8.150 nan 0.000 0.445 709 A N -1.192 121.657 122.820 0.049 0.000 1.855 709 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 709 A C 2.065 179.772 177.584 0.206 0.000 1.191 709 A CA 1.529 53.607 52.037 0.069 0.000 0.613 709 A CB -0.870 18.069 19.000 -0.102 0.000 0.829 709 A HN 0.501 nan 8.150 nan 0.000 0.442 710 Y N 0.311 120.671 120.300 0.101 0.000 2.114 710 Y HA -0.202 4.348 4.550 -0.000 0.000 0.282 710 Y C 3.208 179.134 175.900 0.043 0.000 1.165 710 Y CA 1.399 59.537 58.100 0.064 0.000 1.148 710 Y CB -0.712 37.772 38.460 0.040 0.000 0.972 710 Y HN 0.354 nan 8.280 nan 0.000 0.504 711 S N -0.372 115.461 115.700 0.222 0.000 2.382 711 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 711 S C 2.063 176.720 174.600 0.096 0.000 1.027 711 S CA 1.139 59.414 58.200 0.124 0.000 0.991 711 S CB -0.438 62.818 63.200 0.093 0.000 0.823 711 S HN 0.334 nan 8.310 nan 0.000 0.469 712 I N 1.649 122.290 120.570 0.119 0.000 2.286 712 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 712 I C 2.156 178.287 176.117 0.023 0.000 1.115 712 I CA 1.199 62.558 61.300 0.098 0.000 1.392 712 I CB -1.074 37.047 38.000 0.202 0.000 1.065 712 I HN 0.370 nan 8.210 nan 0.000 0.418 713 L N 0.028 121.251 121.223 0.000 0.000 2.127 713 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 713 L C 2.570 179.406 176.870 -0.057 0.000 1.089 713 L CA 1.133 55.907 54.840 -0.110 0.000 0.757 713 L CB -0.542 41.464 42.059 -0.088 0.000 0.899 713 L HN 0.173 nan 8.230 nan 0.000 0.434 714 S N -0.838 114.862 115.700 0.001 0.000 2.395 714 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 714 S C 1.759 176.353 174.600 -0.010 0.000 1.027 714 S CA 0.669 58.867 58.200 -0.004 0.000 0.965 714 S CB -0.058 63.152 63.200 0.017 0.000 0.812 714 S HN 0.389 nan 8.310 nan 0.000 0.482 715 E N 0.785 120.984 120.200 -0.001 0.000 2.515 715 E HA -0.026 4.324 4.350 -0.000 0.000 0.201 715 E C 0.838 177.429 176.600 -0.014 0.000 1.071 715 E CA 0.330 56.730 56.400 0.000 0.000 0.880 715 E CB 0.137 29.845 29.700 0.013 0.000 0.828 715 E HN 0.256 nan 8.360 nan 0.000 0.540 716 V N 0.475 120.368 119.914 -0.036 0.000 3.621 716 V HA -0.094 4.026 4.120 -0.000 0.000 0.263 716 V C 2.093 178.156 176.094 -0.051 0.000 1.272 716 V CA 0.860 63.129 62.300 -0.053 0.000 1.080 716 V CB 0.393 32.157 31.823 -0.098 0.000 0.816 716 V HN 0.342 nan 8.190 nan 0.000 0.451 717 Q N 0.926 120.697 119.800 -0.048 0.000 2.062 717 Q HA -0.230 4.110 4.340 -0.000 0.000 0.196 717 Q C 2.123 178.107 176.000 -0.027 0.000 0.967 717 Q CA 1.830 57.606 55.803 -0.045 0.000 0.832 717 Q CB -0.424 28.285 28.738 -0.049 0.000 0.899 717 Q HN 0.616 nan 8.270 nan 0.000 0.442 718 Q N 0.231 120.020 119.800 -0.017 0.000 2.437 718 Q HA -0.071 4.269 4.340 -0.000 0.000 0.210 718 Q C 1.657 177.654 176.000 -0.007 0.000 0.972 718 Q CA 0.828 56.627 55.803 -0.006 0.000 0.903 718 Q CB -0.047 28.691 28.738 -0.000 0.000 0.967 718 Q HN 0.539 nan 8.270 nan 0.000 0.486 719 A N 0.174 122.986 122.820 -0.013 0.000 1.823 719 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 719 A C 2.049 179.627 177.584 -0.011 0.000 1.225 719 A CA 1.237 53.268 52.037 -0.011 0.000 0.604 719 A CB -1.323 17.667 19.000 -0.017 0.000 0.878 719 A HN 0.323 nan 8.150 nan 0.000 0.450 720 V N 0.217 120.121 119.914 -0.017 0.000 2.252 720 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 720 V C 2.518 178.607 176.094 -0.008 0.000 1.056 720 V CA 3.172 65.464 62.300 -0.014 0.000 1.022 720 V CB -0.838 30.973 31.823 -0.021 0.000 0.641 720 V HN 0.584 nan 8.190 nan 0.000 0.445 721 S N -0.441 115.254 115.700 -0.008 0.000 2.369 721 S HA -0.364 4.106 4.470 -0.000 0.000 0.225 721 S C 1.921 176.523 174.600 0.003 0.000 1.043 721 S CA 2.352 60.551 58.200 -0.001 0.000 1.074 721 S CB -0.558 62.642 63.200 0.001 0.000 0.962 721 S HN 0.826 nan 8.310 nan 0.000 0.433 722 Q N 0.912 120.714 119.800 0.002 0.000 2.488 722 Q HA 0.109 4.449 4.340 -0.000 0.000 0.211 722 Q C 0.401 176.403 176.000 0.003 0.000 0.967 722 Q CA 0.465 56.271 55.803 0.005 0.000 0.926 722 Q CB -0.356 28.385 28.738 0.005 0.000 0.992 722 Q HN 0.566 nan 8.270 nan 0.000 0.506 723 G N 1.493 110.293 108.800 0.000 0.000 3.429 723 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.605 723 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.605 723 G C -0.477 174.423 174.900 -0.000 0.000 0.973 723 G CA 0.254 45.354 45.100 -0.000 0.000 0.774 723 G HN 0.455 nan 8.290 nan 0.000 0.422 724 S N 1.028 116.727 115.700 -0.002 0.000 2.566 724 S HA 0.852 5.322 4.470 -0.000 0.000 0.298 724 S C 0.366 174.966 174.600 -0.000 0.000 1.083 724 S CA -0.205 57.995 58.200 -0.000 0.000 0.978 724 S CB 2.093 65.292 63.200 -0.001 0.000 1.073 724 S HN 1.418 nan 8.310 nan 0.000 0.491 725 S N 2.015 117.716 115.700 0.001 0.000 2.558 725 S HA 0.037 4.507 4.470 -0.000 0.000 0.288 725 S C 0.771 175.372 174.600 0.002 0.000 1.318 725 S CA -0.370 57.831 58.200 0.002 0.000 1.056 725 S CB 0.131 63.333 63.200 0.003 0.000 0.853 725 S HN 0.753 nan 8.310 nan 0.000 0.505 726 D N 2.061 122.461 120.400 0.001 0.000 2.203 726 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 726 D C 2.044 178.346 176.300 0.004 0.000 0.997 726 D CA 1.282 55.282 54.000 0.001 0.000 0.863 726 D CB -0.286 40.514 40.800 -0.001 0.000 0.928 726 D HN 0.517 nan 8.370 nan 0.000 0.458 727 S N 0.341 116.044 115.700 0.005 0.000 2.351 727 S HA -0.251 4.219 4.470 -0.000 0.000 0.220 727 S C 1.938 176.545 174.600 0.011 0.000 1.035 727 S CA 1.577 59.782 58.200 0.008 0.000 1.031 727 S CB 0.006 63.210 63.200 0.008 0.000 0.928 727 S HN 0.078 nan 8.310 nan 0.000 0.433 728 Q N 1.028 120.834 119.800 0.009 0.000 2.050 728 Q HA 0.053 4.393 4.340 -0.000 0.000 0.202 728 Q C 2.191 178.197 176.000 0.011 0.000 0.980 728 Q CA 1.938 57.747 55.803 0.011 0.000 0.840 728 Q CB -0.522 28.220 28.738 0.007 0.000 0.898 728 Q HN 0.668 nan 8.270 nan 0.000 0.424 729 I N -0.106 120.468 120.570 0.006 0.000 2.194 729 I HA -0.308 3.862 4.170 -0.000 0.000 0.246 729 I C 2.181 178.307 176.117 0.014 0.000 1.093 729 I CA 1.133 62.435 61.300 0.003 0.000 1.355 729 I CB -0.449 37.550 38.000 -0.002 0.000 1.046 729 I HN 0.217 nan 8.210 nan 0.000 0.413 730 L N 0.520 121.754 121.223 0.018 0.000 2.005 730 L HA -0.231 4.109 4.340 -0.000 0.000 0.207 730 L C 2.425 179.322 176.870 0.044 0.000 1.072 730 L CA 1.656 56.513 54.840 0.029 0.000 0.744 730 L CB -0.564 41.507 42.059 0.020 0.000 0.895 730 L HN 0.315 nan 8.230 nan 0.000 0.433 731 D N 0.025 120.447 120.400 0.036 0.000 2.137 731 D HA -0.256 4.384 4.640 -0.000 0.000 0.189 731 D C 2.275 178.610 176.300 0.059 0.000 0.998 731 D CA 1.536 55.562 54.000 0.044 0.000 0.839 731 D CB -0.448 40.371 40.800 0.032 0.000 0.962 731 D HN 0.282 nan 8.370 nan 0.000 0.446 732 L N 1.224 122.475 121.223 0.047 0.000 1.976 732 L HA -0.292 4.048 4.340 -0.000 0.000 0.223 732 L C 2.822 179.741 176.870 0.082 0.000 1.081 732 L CA 2.060 56.930 54.840 0.050 0.000 0.784 732 L CB -1.108 40.961 42.059 0.017 0.000 0.896 732 L HN 0.111 nan 8.230 nan 0.000 0.438 733 S N -0.315 115.434 115.700 0.080 0.000 2.402 733 S HA -0.196 4.274 4.470 -0.000 0.000 0.233 733 S C 1.659 176.430 174.600 0.286 0.000 1.030 733 S CA 1.671 59.961 58.200 0.150 0.000 1.003 733 S CB -0.608 62.683 63.200 0.153 0.000 0.813 733 S HN 0.440 nan 8.310 nan 0.000 0.477 734 N N 1.976 120.795 118.700 0.199 0.000 2.171 734 N HA 0.053 4.793 4.740 -0.000 0.000 0.184 734 N C 1.900 177.516 175.510 0.176 0.000 1.021 734 N CA 1.208 54.377 53.050 0.199 0.000 0.854 734 N CB -0.405 38.151 38.487 0.115 0.000 0.994 734 N HN 0.558 nan 8.380 nan 0.000 0.426 735 R N -0.135 120.443 120.500 0.130 0.000 2.081 735 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 735 R C 1.973 178.323 176.300 0.083 0.000 1.131 735 R CA 0.986 57.141 56.100 0.092 0.000 0.960 735 R CB -0.634 29.712 30.300 0.076 0.000 0.856 735 R HN 0.175 nan 8.270 nan 0.000 0.436 736 F N 0.728 120.649 119.950 -0.048 0.000 2.126 736 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 736 F C 1.451 177.142 175.800 -0.181 0.000 1.096 736 F CA 1.433 59.336 58.000 -0.161 0.000 1.255 736 F CB -0.199 38.623 39.000 -0.296 0.000 0.997 736 F HN -0.055 nan 8.300 nan 0.000 0.479 737 Y N -0.101 120.227 120.300 0.047 0.000 2.553 737 Y HA -0.007 4.543 4.550 -0.000 0.000 0.303 737 Y C 2.118 177.986 175.900 -0.053 0.000 1.194 737 Y CA 1.003 59.082 58.100 -0.035 0.000 1.305 737 Y CB -0.685 37.829 38.460 0.090 0.000 1.045 737 Y HN 0.041 nan 8.280 nan 0.000 0.514 738 T N -0.823 113.756 114.554 0.043 0.000 3.071 738 T HA -0.007 4.343 4.350 -0.000 0.000 0.239 738 T C 1.732 176.400 174.700 -0.052 0.000 0.997 738 T CA 0.672 62.784 62.100 0.019 0.000 1.134 738 T CB -0.315 68.572 68.868 0.032 0.000 0.928 738 T HN 0.299 nan 8.240 nan 0.000 0.453 739 L N -0.552 120.605 121.223 -0.110 0.000 2.465 739 L HA 0.363 4.703 4.340 -0.000 0.000 0.224 739 L C 0.180 176.926 176.870 -0.206 0.000 1.145 739 L CA 1.190 55.950 54.840 -0.135 0.000 0.834 739 L CB -0.221 41.761 42.059 -0.127 0.000 0.944 739 L HN 0.057 nan 8.230 nan 0.000 0.451 740 I N 1.149 121.549 120.570 -0.284 0.000 2.719 740 I HA 0.410 4.580 4.170 -0.000 0.000 0.275 740 I C -2.516 173.548 176.117 -0.089 0.000 1.228 740 I CA -1.903 59.226 61.300 -0.286 0.000 1.035 740 I CB 0.947 38.588 38.000 -0.598 0.000 1.286 740 I HN -0.037 nan 8.210 nan 0.000 0.531 741 P HA 0.097 nan 4.420 nan 0.000 0.266 741 P C -0.717 176.637 177.300 0.090 0.000 1.195 741 P CA 0.578 63.701 63.100 0.037 0.000 0.768 741 P CB 0.459 32.144 31.700 -0.025 0.000 0.838 742 H N 0.387 119.371 119.070 -0.143 0.000 2.690 742 H HA 0.438 4.994 4.556 -0.000 0.000 0.368 742 H C -0.947 174.079 175.328 -0.503 0.000 1.150 742 H CA -0.412 55.404 56.048 -0.386 0.000 1.174 742 H CB 1.282 30.676 29.762 -0.614 0.000 1.684 742 H HN 0.230 nan 8.280 nan 0.000 0.538 743 D N 2.484 122.589 120.400 -0.491 0.000 2.438 743 D HA 0.170 4.810 4.640 -0.000 0.000 0.257 743 D C -0.254 175.877 176.300 -0.282 0.000 1.148 743 D CA -0.190 53.630 54.000 -0.301 0.000 0.902 743 D CB -0.001 40.690 40.800 -0.182 0.000 1.062 743 D HN 0.294 nan 8.370 nan 0.000 0.518 744 F N 1.590 121.560 119.950 0.032 0.000 2.270 744 F HA 0.327 4.854 4.527 -0.000 0.000 0.295 744 F C 2.173 177.973 175.800 -0.001 0.000 1.087 744 F CA 0.831 58.843 58.000 0.020 0.000 1.365 744 F CB -0.169 38.833 39.000 0.003 0.000 1.056 744 F HN 0.542 nan 8.300 nan 0.000 0.506 745 G N 0.115 109.012 108.800 0.162 0.000 2.222 745 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 745 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 745 G C 0.257 175.202 174.900 0.075 0.000 1.450 745 G CA 0.064 45.215 45.100 0.084 0.000 1.361 745 G HN 0.082 nan 8.290 nan 0.000 0.474 746 M N 2.298 121.933 119.600 0.059 0.000 2.848 746 M HA 0.431 4.911 4.480 -0.000 0.000 0.420 746 M C -0.112 176.198 176.300 0.016 0.000 1.304 746 M CA -0.146 55.173 55.300 0.032 0.000 0.844 746 M CB 0.194 32.804 32.600 0.016 0.000 1.451 746 M HN 0.499 nan 8.290 nan 0.000 0.511 747 K N -0.111 120.304 120.400 0.025 0.000 2.207 747 K HA 0.612 4.932 4.320 -0.000 0.000 0.255 747 K C -0.466 176.060 176.600 -0.123 0.000 0.941 747 K CA -1.032 55.234 56.287 -0.035 0.000 0.825 747 K CB 1.643 34.130 32.500 -0.022 0.000 1.119 747 K HN -0.096 nan 8.250 nan 0.000 0.430 748 K N 2.919 123.222 120.400 -0.162 0.000 2.447 748 K HA 0.085 4.405 4.320 -0.000 0.000 0.281 748 K C -2.370 173.955 176.600 -0.459 0.000 1.031 748 K CA -1.196 54.952 56.287 -0.231 0.000 1.019 748 K CB 0.054 32.457 32.500 -0.162 0.000 0.918 748 K HN 0.367 nan 8.250 nan 0.000 0.476 749 P HA 0.041 nan 4.420 nan 0.000 0.262 749 P C -2.330 174.583 177.300 -0.645 0.000 1.199 749 P CA -0.792 61.661 63.100 -1.079 0.000 0.763 749 P CB 0.105 31.343 31.700 -0.770 0.000 0.790 750 P HA -0.046 nan 4.420 nan 0.000 0.271 750 P C -0.824 176.429 177.300 -0.079 0.000 1.228 750 P CA 0.183 63.154 63.100 -0.215 0.000 0.797 750 P CB 0.457 32.105 31.700 -0.087 0.000 0.914 751 L N 0.105 121.310 121.223 -0.028 0.000 2.360 751 L HA 0.404 4.744 4.340 -0.000 0.000 0.271 751 L C 0.682 177.565 176.870 0.023 0.000 1.057 751 L CA -0.169 54.675 54.840 0.007 0.000 0.803 751 L CB 0.166 42.213 42.059 -0.019 0.000 1.207 751 L HN 0.213 nan 8.230 nan 0.000 0.445 752 L N 3.685 124.917 121.223 0.015 0.000 2.679 752 L HA 0.420 4.760 4.340 -0.000 0.000 0.238 752 L C -0.169 176.665 176.870 -0.061 0.000 1.330 752 L CA -0.049 54.760 54.840 -0.052 0.000 0.935 752 L CB -0.218 41.766 42.059 -0.126 0.000 1.243 752 L HN 0.882 nan 8.230 nan 0.000 0.484 753 N N -0.454 118.219 118.700 -0.045 0.000 2.498 753 N HA 0.043 4.783 4.740 -0.000 0.000 0.272 753 N C -0.331 175.158 175.510 -0.035 0.000 1.534 753 N CA -0.326 52.700 53.050 -0.040 0.000 0.873 753 N CB 0.023 38.494 38.487 -0.026 0.000 1.415 753 N HN 0.185 nan 8.380 nan 0.000 0.496 754 N N 0.340 119.016 118.700 -0.040 0.000 2.160 754 N HA 0.409 5.149 4.740 -0.000 0.000 0.226 754 N C 1.049 176.538 175.510 -0.036 0.000 1.256 754 N CA 0.497 53.528 53.050 -0.032 0.000 0.890 754 N CB 1.314 39.786 38.487 -0.026 0.000 1.116 754 N HN 0.344 nan 8.380 nan 0.000 0.517 755 A N 0.491 123.281 122.820 -0.049 0.000 2.068 755 A HA -0.387 3.933 4.320 -0.000 0.000 0.231 755 A C 1.401 178.951 177.584 -0.057 0.000 0.430 755 A CA 2.311 54.316 52.037 -0.055 0.000 1.105 755 A CB -1.722 17.254 19.000 -0.039 0.000 1.437 755 A HN 0.351 nan 8.150 nan 0.000 0.706 756 D N 0.230 120.606 120.400 -0.040 0.000 2.123 756 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 756 D C 2.383 178.661 176.300 -0.036 0.000 0.976 756 D CA 1.904 55.885 54.000 -0.032 0.000 0.831 756 D CB -0.684 40.106 40.800 -0.017 0.000 0.974 756 D HN 0.901 nan 8.370 nan 0.000 0.469 757 S N 1.441 117.119 115.700 -0.037 0.000 2.359 757 S HA -0.207 4.263 4.470 -0.000 0.000 0.222 757 S C 2.313 176.867 174.600 -0.076 0.000 1.038 757 S CA 1.687 59.864 58.200 -0.038 0.000 1.051 757 S CB -1.113 62.064 63.200 -0.039 0.000 0.944 757 S HN 0.193 nan 8.310 nan 0.000 0.433 758 V N 1.978 121.823 119.914 -0.114 0.000 2.287 758 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 758 V C 2.765 178.771 176.094 -0.146 0.000 1.053 758 V CA 2.829 65.024 62.300 -0.175 0.000 1.027 758 V CB -1.156 30.563 31.823 -0.173 0.000 0.646 758 V HN 0.609 nan 8.190 nan 0.000 0.447 759 Q N 0.638 120.371 119.800 -0.112 0.000 2.197 759 Q HA -0.150 4.190 4.340 -0.000 0.000 0.207 759 Q C 2.086 178.039 176.000 -0.079 0.000 0.984 759 Q CA 2.561 58.299 55.803 -0.109 0.000 0.869 759 Q CB -0.818 27.865 28.738 -0.093 0.000 0.906 759 Q HN 0.791 nan 8.270 nan 0.000 0.426 760 A N 0.324 123.116 122.820 -0.047 0.000 1.877 760 A HA -0.189 4.130 4.320 -0.000 0.000 0.216 760 A C 1.900 179.478 177.584 -0.009 0.000 1.186 760 A CA 1.696 53.734 52.037 0.002 0.000 0.620 760 A CB -0.437 18.584 19.000 0.035 0.000 0.822 760 A HN 0.233 nan 8.150 nan 0.000 0.443 761 K N -0.110 120.253 120.400 -0.063 0.000 2.097 761 K HA -0.044 4.275 4.320 -0.000 0.000 0.206 761 K C 1.993 178.518 176.600 -0.125 0.000 1.049 761 K CA 1.259 57.492 56.287 -0.091 0.000 0.933 761 K CB -1.155 31.183 32.500 -0.270 0.000 0.717 761 K HN 0.352 nan 8.250 nan 0.000 0.442 762 V N 2.138 121.979 119.914 -0.122 0.000 2.287 762 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 762 V C 2.322 178.369 176.094 -0.077 0.000 1.053 762 V CA 1.746 64.001 62.300 -0.075 0.000 1.027 762 V CB -0.409 31.366 31.823 -0.081 0.000 0.646 762 V HN 0.369 nan 8.190 nan 0.000 0.447 763 E N -0.534 119.618 120.200 -0.080 0.000 2.085 763 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 763 E C 2.139 178.656 176.600 -0.139 0.000 0.994 763 E CA 1.823 58.187 56.400 -0.060 0.000 0.801 763 E CB -0.208 29.487 29.700 -0.007 0.000 0.743 763 E HN 0.601 nan 8.360 nan 0.000 0.453 764 M N 0.809 120.280 119.600 -0.214 0.000 2.066 764 M HA -0.194 4.286 4.480 -0.000 0.000 0.259 764 M C 2.314 178.306 176.300 -0.513 0.000 1.074 764 M CA 1.476 56.434 55.300 -0.570 0.000 1.114 764 M CB -0.183 32.159 32.600 -0.431 0.000 1.306 764 M HN 0.110 nan 8.290 nan 0.000 0.411 765 L N 0.427 121.423 121.223 -0.379 0.000 2.129 765 L HA -0.299 4.041 4.340 -0.000 0.000 0.212 765 L C 1.752 178.402 176.870 -0.367 0.000 1.087 765 L CA 1.795 56.348 54.840 -0.478 0.000 0.757 765 L CB -0.878 40.681 42.059 -0.835 0.000 0.896 765 L HN 0.425 nan 8.230 nan 0.000 0.434 766 D N -0.210 120.089 120.400 -0.169 0.000 2.078 766 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 766 D C 1.771 178.057 176.300 -0.023 0.000 0.990 766 D CA 1.386 55.424 54.000 0.063 0.000 0.827 766 D CB -0.154 40.720 40.800 0.122 0.000 0.975 766 D HN 0.275 nan 8.370 nan 0.000 0.451 767 N N -0.247 118.394 118.700 -0.098 0.000 2.430 767 N HA -0.074 4.665 4.740 -0.000 0.000 0.186 767 N C 1.482 176.943 175.510 -0.082 0.000 1.032 767 N CA 0.400 53.406 53.050 -0.073 0.000 0.893 767 N CB 0.007 38.467 38.487 -0.045 0.000 0.957 767 N HN 0.190 nan 8.380 nan 0.000 0.442 768 L N 0.062 121.195 121.223 -0.149 0.000 2.007 768 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 768 L C 1.981 178.820 176.870 -0.052 0.000 1.073 768 L CA 0.738 55.505 54.840 -0.122 0.000 0.744 768 L CB -0.661 41.285 42.059 -0.188 0.000 0.898 768 L HN 0.170 nan 8.230 nan 0.000 0.435 769 L N 0.330 121.538 121.223 -0.026 0.000 2.125 769 L HA -0.420 3.920 4.340 -0.000 0.000 0.234 769 L C 2.321 179.200 176.870 0.016 0.000 1.110 769 L CA 2.244 57.099 54.840 0.025 0.000 0.832 769 L CB -0.790 41.316 42.059 0.078 0.000 0.922 769 L HN 0.481 nan 8.230 nan 0.000 0.449 770 D N -0.203 120.200 120.400 0.005 0.000 2.104 770 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 770 D C 2.112 178.419 176.300 0.011 0.000 0.994 770 D CA 1.580 55.580 54.000 -0.000 0.000 0.830 770 D CB -0.088 40.700 40.800 -0.020 0.000 0.959 770 D HN 0.362 nan 8.370 nan 0.000 0.452 771 I N 0.774 121.348 120.570 0.008 0.000 2.113 771 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 771 I C 2.563 178.710 176.117 0.051 0.000 1.064 771 I CA 1.590 62.902 61.300 0.021 0.000 1.320 771 I CB -0.756 37.244 38.000 -0.001 0.000 1.028 771 I HN 0.291 nan 8.210 nan 0.000 0.406 772 E N 1.298 121.520 120.200 0.038 0.000 2.233 772 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 772 E C 2.014 178.677 176.600 0.105 0.000 1.004 772 E CA 1.553 57.993 56.400 0.067 0.000 0.819 772 E CB -0.057 29.668 29.700 0.041 0.000 0.738 772 E HN 0.374 nan 8.360 nan 0.000 0.478 773 V N 1.459 121.422 119.914 0.082 0.000 2.239 773 V HA -0.183 3.937 4.120 -0.000 0.000 0.236 773 V C 2.675 178.847 176.094 0.129 0.000 1.040 773 V CA 1.846 64.198 62.300 0.088 0.000 0.996 773 V CB -1.375 30.481 31.823 0.055 0.000 0.640 773 V HN 0.406 nan 8.190 nan 0.000 0.456 774 A N -1.087 121.798 122.820 0.109 0.000 2.001 774 A HA -0.354 3.966 4.320 -0.000 0.000 0.224 774 A C 2.122 179.881 177.584 0.292 0.000 1.203 774 A CA 2.915 55.042 52.037 0.151 0.000 0.667 774 A CB -0.883 18.122 19.000 0.009 0.000 0.823 774 A HN 0.711 nan 8.150 nan 0.000 0.473 775 Y N 1.143 121.512 120.300 0.114 0.000 2.144 775 Y HA -0.114 4.436 4.550 -0.000 0.000 0.279 775 Y C 3.050 179.002 175.900 0.087 0.000 1.099 775 Y CA 1.977 60.139 58.100 0.103 0.000 1.087 775 Y CB -0.758 37.738 38.460 0.059 0.000 1.007 775 Y HN 0.418 nan 8.280 nan 0.000 0.482 776 S N 0.727 116.509 115.700 0.137 0.000 2.423 776 S HA -0.215 4.255 4.470 -0.000 0.000 0.238 776 S C 1.992 176.587 174.600 -0.008 0.000 1.028 776 S CA 1.547 59.764 58.200 0.028 0.000 1.000 776 S CB -1.004 62.251 63.200 0.092 0.000 0.797 776 S HN 0.531 nan 8.310 nan 0.000 0.487 777 L N -0.086 121.169 121.223 0.054 0.000 2.313 777 L HA 0.285 4.625 4.340 -0.000 0.000 0.214 777 L C 1.915 178.807 176.870 0.037 0.000 1.119 777 L CA 1.380 56.265 54.840 0.074 0.000 0.809 777 L CB -0.516 41.635 42.059 0.154 0.000 0.933 777 L HN 0.501 nan 8.230 nan 0.000 0.449 778 L N -0.158 121.065 121.223 0.001 0.000 2.556 778 L HA 0.210 4.550 4.340 -0.000 0.000 0.226 778 L C 1.914 178.656 176.870 -0.214 0.000 1.089 778 L CA 0.508 55.284 54.840 -0.107 0.000 0.864 778 L CB -0.454 41.595 42.059 -0.017 0.000 1.067 778 L HN 0.051 nan 8.230 nan 0.000 0.477 779 R N 0.845 121.151 120.500 -0.324 0.000 2.500 779 R HA 0.355 4.695 4.340 -0.000 0.000 0.212 779 R C 0.036 176.221 176.300 -0.191 0.000 1.330 779 R CA 0.535 56.412 56.100 -0.372 0.000 1.262 779 R CB -0.983 29.016 30.300 -0.502 0.000 0.998 779 R HN 0.494 nan 8.270 nan 0.000 0.484 780 G N -4.271 104.440 108.800 -0.148 0.000 2.430 780 G HA2 0.402 4.362 3.960 -0.000 0.000 0.300 780 G HA3 0.402 4.362 3.960 -0.000 0.000 0.300 780 G C 0.081 174.926 174.900 -0.092 0.000 1.330 780 G CA -0.205 44.835 45.100 -0.100 0.000 0.813 780 G HN 0.304 nan 8.290 nan 0.000 0.487 781 G N -1.230 107.529 108.800 -0.070 0.000 2.175 781 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.244 781 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.244 781 G C 0.716 175.575 174.900 -0.069 0.000 0.982 781 G CA 1.135 46.196 45.100 -0.065 0.000 0.641 781 G HN 1.968 nan 8.290 nan 0.000 0.527 782 S N 0.296 115.953 115.700 -0.071 0.000 2.695 782 S HA 0.579 5.049 4.470 -0.000 0.000 0.275 782 S C 0.499 175.070 174.600 -0.048 0.000 1.203 782 S CA 0.558 58.719 58.200 -0.066 0.000 1.061 782 S CB 0.766 63.922 63.200 -0.073 0.000 1.152 782 S HN 0.487 nan 8.310 nan 0.000 0.495 783 D N 2.870 123.245 120.400 -0.042 0.000 2.900 783 D HA 0.069 4.709 4.640 -0.000 0.000 0.175 783 D C -0.289 175.993 176.300 -0.029 0.000 1.476 783 D CA -0.108 53.873 54.000 -0.033 0.000 1.488 783 D CB -0.010 40.773 40.800 -0.029 0.000 1.426 783 D HN 0.501 nan 8.370 nan 0.000 0.295 784 D N 1.124 121.506 120.400 -0.030 0.000 2.389 784 D HA 0.052 4.692 4.640 -0.000 0.000 0.278 784 D C -0.406 175.877 176.300 -0.029 0.000 1.398 784 D CA 0.212 54.196 54.000 -0.027 0.000 1.090 784 D CB 0.024 40.808 40.800 -0.027 0.000 1.108 784 D HN 0.146 nan 8.370 nan 0.000 0.532 785 S N 2.246 117.931 115.700 -0.025 0.000 2.964 785 S HA -0.048 4.422 4.470 -0.000 0.000 0.356 785 S C 0.875 175.460 174.600 -0.025 0.000 1.118 785 S CA -0.163 58.022 58.200 -0.025 0.000 1.581 785 S CB 0.729 63.917 63.200 -0.020 0.000 1.227 785 S HN 0.387 nan 8.310 nan 0.000 0.594 786 S N 3.322 119.004 115.700 -0.030 0.000 2.790 786 S HA 0.471 4.941 4.470 -0.000 0.000 0.162 786 S C 0.248 174.832 174.600 -0.028 0.000 0.792 786 S CA 0.129 58.310 58.200 -0.032 0.000 1.089 786 S CB 0.095 63.270 63.200 -0.040 0.000 0.666 786 S HN 0.657 nan 8.310 nan 0.000 0.521 787 K N 1.344 121.727 120.400 -0.029 0.000 2.208 787 K HA 0.412 4.732 4.320 -0.000 0.000 0.241 787 K C -1.020 175.569 176.600 -0.019 0.000 1.087 787 K CA -0.822 55.452 56.287 -0.021 0.000 0.883 787 K CB 0.232 32.719 32.500 -0.020 0.000 1.360 787 K HN 0.477 nan 8.250 nan 0.000 0.496 788 D N 0.885 121.279 120.400 -0.009 0.000 2.515 788 D HA -0.073 4.567 4.640 -0.000 0.000 0.232 788 D C -1.544 174.748 176.300 -0.012 0.000 1.157 788 D CA -0.686 53.311 54.000 -0.006 0.000 0.871 788 D CB 0.718 41.521 40.800 0.006 0.000 1.200 788 D HN 0.072 nan 8.370 nan 0.000 0.466 789 P HA -0.244 nan 4.420 nan 0.000 0.222 789 P C 1.530 178.803 177.300 -0.045 0.000 1.155 789 P CA 2.177 65.252 63.100 -0.042 0.000 0.890 789 P CB -0.245 31.436 31.700 -0.031 0.000 0.790 790 I N -2.576 117.996 120.570 0.003 0.000 2.151 790 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 790 I C 1.564 177.731 176.117 0.083 0.000 1.080 790 I CA 2.267 63.598 61.300 0.051 0.000 1.339 790 I CB -1.306 36.743 38.000 0.083 0.000 1.039 790 I HN -0.129 nan 8.210 nan 0.000 0.409 791 D N 1.616 122.047 120.400 0.052 0.000 2.123 791 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 791 D C 2.338 178.623 176.300 -0.025 0.000 0.992 791 D CA 1.581 55.590 54.000 0.015 0.000 0.833 791 D CB -0.349 40.437 40.800 -0.024 0.000 0.954 791 D HN 0.297 nan 8.370 nan 0.000 0.455 792 V N 1.089 120.974 119.914 -0.049 0.000 2.759 792 V HA -0.150 3.970 4.120 -0.000 0.000 0.256 792 V C 1.685 177.714 176.094 -0.108 0.000 1.080 792 V CA 1.262 63.516 62.300 -0.078 0.000 1.101 792 V CB -0.363 31.406 31.823 -0.090 0.000 0.698 792 V HN 0.240 nan 8.190 nan 0.000 0.477 793 N N -0.732 117.886 118.700 -0.136 0.000 2.414 793 N HA -0.053 4.687 4.740 -0.000 0.000 0.189 793 N C 1.824 177.378 175.510 0.074 0.000 1.039 793 N CA 1.118 54.016 53.050 -0.254 0.000 0.889 793 N CB -0.538 37.507 38.487 -0.737 0.000 1.085 793 N HN 0.565 nan 8.380 nan 0.000 0.442 794 Y N 2.648 122.955 120.300 0.011 0.000 2.132 794 Y HA -0.371 4.179 4.550 -0.000 0.000 0.280 794 Y C 2.265 178.194 175.900 0.049 0.000 1.193 794 Y CA 2.178 60.323 58.100 0.075 0.000 1.157 794 Y CB 0.185 38.668 38.460 0.038 0.000 0.966 794 Y HN 0.176 nan 8.280 nan 0.000 0.511 795 E N 1.693 121.941 120.200 0.080 0.000 2.118 795 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 795 E C 1.664 178.294 176.600 0.050 0.000 0.992 795 E CA 2.129 58.508 56.400 -0.035 0.000 0.804 795 E CB -0.705 28.946 29.700 -0.081 0.000 0.741 795 E HN 0.657 nan 8.360 nan 0.000 0.458 796 K N 0.811 121.257 120.400 0.076 0.000 2.486 796 K HA 0.072 4.392 4.320 -0.000 0.000 0.194 796 K C 1.913 178.601 176.600 0.146 0.000 1.033 796 K CA 0.662 56.999 56.287 0.084 0.000 1.004 796 K CB -0.157 32.375 32.500 0.054 0.000 0.798 796 K HN 0.175 nan 8.250 nan 0.000 0.495 797 L N 1.105 122.458 121.223 0.217 0.000 2.191 797 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 797 L C 0.268 177.233 176.870 0.157 0.000 1.103 797 L CA 0.750 55.723 54.840 0.221 0.000 0.769 797 L CB -0.363 41.858 42.059 0.270 0.000 0.908 797 L HN 0.240 nan 8.230 nan 0.000 0.438 798 K N 0.914 121.398 120.400 0.140 0.000 3.035 798 K HA -0.169 4.151 4.320 -0.000 0.000 0.262 798 K C 0.056 176.721 176.600 0.110 0.000 1.024 798 K CA 1.196 57.543 56.287 0.100 0.000 0.748 798 K CB -2.603 29.942 32.500 0.075 0.000 1.247 798 K HN 0.577 nan 8.250 nan 0.000 0.482 799 T N -2.214 112.432 114.554 0.155 0.000 3.187 799 T HA 0.349 4.699 4.350 -0.000 0.000 0.328 799 T C -0.613 174.208 174.700 0.202 0.000 0.951 799 T CA -1.047 61.139 62.100 0.145 0.000 1.049 799 T CB 1.001 69.940 68.868 0.119 0.000 1.015 799 T HN -0.053 nan 8.240 nan 0.000 0.461 800 D N 3.905 124.405 120.400 0.166 0.000 2.389 800 D HA 0.070 4.710 4.640 -0.000 0.000 0.278 800 D C 0.850 177.261 176.300 0.184 0.000 1.398 800 D CA -0.271 53.841 54.000 0.187 0.000 1.090 800 D CB 0.147 41.021 40.800 0.123 0.000 1.108 800 D HN 0.502 nan 8.370 nan 0.000 0.532 801 I N 1.887 122.581 120.570 0.208 0.000 2.872 801 I HA -0.059 4.111 4.170 -0.000 0.000 0.278 801 I C 1.043 177.230 176.117 0.116 0.000 1.005 801 I CA -0.073 61.274 61.300 0.077 0.000 2.196 801 I CB -1.653 36.231 38.000 -0.193 0.000 1.438 801 I HN 0.174 nan 8.210 nan 0.000 0.935 802 K N 1.787 122.282 120.400 0.158 0.000 2.591 802 K HA -0.040 4.280 4.320 -0.000 0.000 0.280 802 K C -0.345 176.370 176.600 0.192 0.000 0.964 802 K CA 0.408 56.791 56.287 0.160 0.000 1.014 802 K CB 0.560 33.155 32.500 0.158 0.000 0.877 802 K HN 0.173 nan 8.250 nan 0.000 0.502 803 V N 4.824 124.843 119.914 0.174 0.000 2.617 803 V HA 0.584 4.704 4.120 -0.000 0.000 0.298 803 V C -0.882 175.316 176.094 0.172 0.000 1.048 803 V CA -0.635 61.801 62.300 0.225 0.000 0.964 803 V CB 1.672 33.599 31.823 0.174 0.000 1.004 803 V HN 0.510 nan 8.190 nan 0.000 0.466 804 V N 4.670 124.681 119.914 0.161 0.000 2.864 804 V HA 0.569 4.689 4.120 -0.000 0.000 0.314 804 V C -1.025 175.079 176.094 0.016 0.000 1.073 804 V CA -0.847 61.477 62.300 0.040 0.000 0.956 804 V CB 2.248 34.033 31.823 -0.063 0.000 1.023 804 V HN 0.951 nan 8.190 nan 0.000 0.435 805 D N 2.551 122.945 120.400 -0.010 0.000 2.175 805 D HA 0.320 4.960 4.640 -0.000 0.000 0.248 805 D C 0.868 177.143 176.300 -0.043 0.000 1.047 805 D CA -0.693 53.301 54.000 -0.011 0.000 0.883 805 D CB 1.201 42.001 40.800 -0.000 0.000 1.180 805 D HN 0.501 nan 8.370 nan 0.000 0.438 806 R N 0.373 120.849 120.500 -0.040 0.000 2.313 806 R HA 0.018 4.358 4.340 -0.000 0.000 0.199 806 R C -0.918 175.360 176.300 -0.037 0.000 0.958 806 R CA 0.251 56.320 56.100 -0.051 0.000 1.047 806 R CB -0.404 29.867 30.300 -0.049 0.000 0.955 806 R HN 0.209 nan 8.270 nan 0.000 0.481 807 D N 0.251 120.635 120.400 -0.026 0.000 2.849 807 D HA 0.125 4.765 4.640 -0.000 0.000 0.314 807 D C -0.144 176.147 176.300 -0.016 0.000 1.210 807 D CA -0.111 53.878 54.000 -0.019 0.000 0.756 807 D CB 1.341 42.134 40.800 -0.011 0.000 1.222 807 D HN 0.225 nan 8.370 nan 0.000 0.521 808 S N -0.521 115.165 115.700 -0.022 0.000 4.163 808 S HA 0.366 4.836 4.470 -0.000 0.000 0.164 808 S C 0.954 175.542 174.600 -0.020 0.000 0.896 808 S CA -0.096 58.094 58.200 -0.017 0.000 1.125 808 S CB 1.328 64.519 63.200 -0.015 0.000 1.698 808 S HN 0.063 nan 8.310 nan 0.000 0.817 809 E N 0.651 120.833 120.200 -0.030 0.000 3.706 809 E HA 0.290 4.640 4.350 -0.000 0.000 0.266 809 E C 1.502 178.072 176.600 -0.050 0.000 1.251 809 E CA 0.574 56.956 56.400 -0.029 0.000 1.870 809 E CB -0.804 28.886 29.700 -0.016 0.000 1.842 809 E HN 0.343 nan 8.360 nan 0.000 0.862 810 E N 0.992 121.154 120.200 -0.064 0.000 2.055 810 E HA -0.285 4.065 4.350 -0.000 0.000 0.209 810 E C 1.947 178.444 176.600 -0.171 0.000 1.036 810 E CA 1.772 58.103 56.400 -0.114 0.000 0.849 810 E CB -0.318 29.288 29.700 -0.157 0.000 0.767 810 E HN 0.350 nan 8.360 nan 0.000 0.461 811 A N 1.540 124.247 122.820 -0.188 0.000 1.948 811 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 811 A C 1.932 179.456 177.584 -0.099 0.000 1.177 811 A CA 1.656 53.589 52.037 -0.174 0.000 0.636 811 A CB -0.549 18.365 19.000 -0.144 0.000 0.815 811 A HN 0.187 nan 8.150 nan 0.000 0.449 812 E N -0.286 119.872 120.200 -0.071 0.000 2.108 812 E HA -0.258 4.092 4.350 -0.000 0.000 0.203 812 E C 1.853 178.435 176.600 -0.030 0.000 1.022 812 E CA 1.738 58.114 56.400 -0.041 0.000 0.823 812 E CB -0.565 29.116 29.700 -0.032 0.000 0.744 812 E HN 0.671 nan 8.360 nan 0.000 0.456 813 I N 1.177 121.722 120.570 -0.043 0.000 2.193 813 I HA -0.210 3.959 4.170 -0.000 0.000 0.240 813 I C 2.307 178.418 176.117 -0.010 0.000 1.084 813 I CA 0.611 61.891 61.300 -0.033 0.000 1.365 813 I CB -0.482 37.484 38.000 -0.057 0.000 1.064 813 I HN 0.044 nan 8.210 nan 0.000 0.410 814 I N 0.830 121.378 120.570 -0.035 0.000 2.381 814 I HA -0.333 3.837 4.170 -0.000 0.000 0.255 814 I C 2.500 178.680 176.117 0.106 0.000 1.140 814 I CA 1.570 62.886 61.300 0.026 0.000 1.404 814 I CB -1.521 36.447 38.000 -0.054 0.000 1.075 814 I HN 0.366 nan 8.210 nan 0.000 0.433 815 R N 0.761 121.291 120.500 0.049 0.000 2.082 815 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 815 R C 2.326 178.690 176.300 0.106 0.000 1.136 815 R CA 1.003 57.138 56.100 0.058 0.000 0.935 815 R CB -0.426 29.884 30.300 0.018 0.000 0.842 815 R HN 0.242 nan 8.270 nan 0.000 0.430 816 K N 0.302 120.762 120.400 0.100 0.000 2.044 816 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 816 K C 2.033 178.775 176.600 0.237 0.000 1.049 816 K CA 1.394 57.757 56.287 0.126 0.000 0.927 816 K CB -0.600 31.954 32.500 0.090 0.000 0.713 816 K HN 0.164 nan 8.250 nan 0.000 0.443 817 Y N 1.956 122.315 120.300 0.099 0.000 1.974 817 Y HA -0.324 4.226 4.550 -0.000 0.000 0.255 817 Y C 2.495 178.613 175.900 0.365 0.000 1.125 817 Y CA 1.202 59.411 58.100 0.181 0.000 1.085 817 Y CB -1.032 37.466 38.460 0.064 0.000 0.957 817 Y HN -0.201 nan 8.280 nan 0.000 0.484 818 V N 0.817 121.042 119.914 0.517 0.000 2.242 818 V HA -0.441 3.678 4.120 -0.000 0.000 0.257 818 V C 2.375 178.528 176.094 0.099 0.000 1.073 818 V CA 2.943 65.409 62.300 0.276 0.000 1.058 818 V CB -1.103 30.825 31.823 0.174 0.000 0.664 818 V HN 0.379 nan 8.190 nan 0.000 0.451 819 K N 0.890 121.347 120.400 0.095 0.000 2.059 819 K HA -0.226 4.094 4.320 -0.000 0.000 0.212 819 K C 1.751 178.375 176.600 0.040 0.000 1.050 819 K CA 2.399 58.707 56.287 0.035 0.000 0.927 819 K CB -0.540 31.981 32.500 0.035 0.000 0.714 819 K HN 0.631 nan 8.250 nan 0.000 0.447 820 N N -0.558 118.198 118.700 0.094 0.000 2.278 820 N HA -0.074 4.666 4.740 -0.000 0.000 0.181 820 N C 0.730 176.291 175.510 0.085 0.000 1.023 820 N CA 1.572 54.676 53.050 0.089 0.000 0.862 820 N CB -0.456 38.105 38.487 0.123 0.000 1.003 820 N HN 0.486 nan 8.380 nan 0.000 0.431 821 T N -0.372 114.245 114.554 0.105 0.000 3.829 821 T HA -0.074 4.276 4.350 -0.000 0.000 0.251 821 T C 0.120 174.771 174.700 -0.081 0.000 1.030 821 T CA 0.055 62.191 62.100 0.060 0.000 0.954 821 T CB -1.054 67.906 68.868 0.154 0.000 1.120 821 T HN 0.104 nan 8.240 nan 0.000 0.633 822 H N 1.141 120.106 119.070 -0.174 0.000 2.685 822 H HA 0.638 5.194 4.556 -0.000 0.000 0.307 822 H C -0.021 175.120 175.328 -0.312 0.000 1.017 822 H CA -0.955 54.930 56.048 -0.273 0.000 1.237 822 H CB 0.874 30.487 29.762 -0.247 0.000 1.409 822 H HN 0.467 nan 8.280 nan 0.000 0.488 823 A N 3.780 126.291 122.820 -0.515 0.000 2.555 823 A HA -0.002 4.317 4.320 -0.000 0.000 0.233 823 A C 1.453 178.899 177.584 -0.229 0.000 1.060 823 A CA 0.606 52.302 52.037 -0.569 0.000 0.759 823 A CB 0.121 18.241 19.000 -1.467 0.000 0.995 823 A HN 0.869 nan 8.150 nan 0.000 0.506 824 T N 0.435 114.933 114.554 -0.094 0.000 2.995 824 T HA -0.071 4.278 4.350 -0.000 0.000 0.269 824 T C 1.887 176.593 174.700 0.011 0.000 1.091 824 T CA 1.961 64.056 62.100 -0.009 0.000 1.128 824 T CB -0.397 68.489 68.868 0.030 0.000 0.891 824 T HN 0.988 nan 8.240 nan 0.000 0.492 825 T N -1.317 113.247 114.554 0.016 0.000 3.113 825 T HA 0.037 4.387 4.350 -0.000 0.000 0.256 825 T C 0.715 175.575 174.700 0.266 0.000 1.131 825 T CA 0.421 62.613 62.100 0.153 0.000 1.074 825 T CB -0.464 68.578 68.868 0.289 0.000 0.944 825 T HN 0.582 nan 8.240 nan 0.000 0.516 826 H N 2.349 121.379 119.070 -0.067 0.000 2.499 826 H HA 0.271 4.827 4.556 -0.000 0.000 0.262 826 H C 0.590 175.810 175.328 -0.181 0.000 1.363 826 H CA -0.736 55.213 56.048 -0.164 0.000 1.072 826 H CB -0.051 29.488 29.762 -0.371 0.000 1.602 826 H HN 0.321 nan 8.280 nan 0.000 0.526 827 N N 0.828 119.533 118.700 0.009 0.000 2.455 827 N HA 0.054 4.794 4.740 -0.000 0.000 0.258 827 N C 0.699 176.190 175.510 -0.031 0.000 1.158 827 N CA -0.163 52.854 53.050 -0.055 0.000 0.893 827 N CB 0.491 38.961 38.487 -0.029 0.000 1.173 827 N HN 0.331 nan 8.380 nan 0.000 0.503 828 A N -0.449 122.358 122.820 -0.022 0.000 2.348 828 A HA 0.305 4.625 4.320 -0.000 0.000 0.224 828 A C -0.210 177.526 177.584 0.254 0.000 1.227 828 A CA -0.036 52.077 52.037 0.126 0.000 0.885 828 A CB -0.226 18.889 19.000 0.191 0.000 0.933 828 A HN 0.590 nan 8.150 nan 0.000 0.506 829 Y N -4.042 116.285 120.300 0.044 0.000 2.952 829 Y HA 0.708 5.258 4.550 -0.000 0.000 0.346 829 Y C -1.811 174.029 175.900 -0.100 0.000 1.388 829 Y CA -1.553 56.499 58.100 -0.080 0.000 1.097 829 Y CB 0.342 38.590 38.460 -0.353 0.000 1.732 829 Y HN -0.057 nan 8.280 nan 0.000 0.431 830 D N 0.305 120.796 120.400 0.152 0.000 2.622 830 D HA 0.453 5.093 4.640 -0.000 0.000 0.255 830 D C -1.512 174.779 176.300 -0.015 0.000 1.246 830 D CA -0.267 53.705 54.000 -0.047 0.000 0.795 830 D CB 2.730 43.444 40.800 -0.142 0.000 1.369 830 D HN 0.553 nan 8.370 nan 0.000 0.425 831 L N 0.902 122.048 121.223 -0.128 0.000 2.440 831 L HA 0.596 4.936 4.340 -0.000 0.000 0.262 831 L C 0.034 176.798 176.870 -0.177 0.000 1.072 831 L CA -0.385 54.325 54.840 -0.217 0.000 0.798 831 L CB 0.680 42.614 42.059 -0.208 0.000 1.307 831 L HN 0.613 nan 8.230 nan 0.000 0.475 832 E N 0.033 120.123 120.200 -0.183 0.000 2.647 832 E HA 0.226 4.576 4.350 -0.000 0.000 0.387 832 E C -1.473 175.061 176.600 -0.110 0.000 0.996 832 E CA -0.257 56.070 56.400 -0.120 0.000 0.735 832 E CB 0.583 30.227 29.700 -0.095 0.000 1.559 832 E HN 0.209 nan 8.360 nan 0.000 0.385 833 V N 5.713 125.574 119.914 -0.088 0.000 2.726 833 V HA -0.082 4.038 4.120 -0.000 0.000 0.304 833 V C 1.048 177.097 176.094 -0.074 0.000 1.115 833 V CA 0.867 63.123 62.300 -0.073 0.000 1.264 833 V CB -0.041 31.754 31.823 -0.047 0.000 0.867 833 V HN 0.733 nan 8.190 nan 0.000 0.498 834 I N 1.158 121.676 120.570 -0.087 0.000 4.079 834 I HA 0.297 4.467 4.170 -0.000 0.000 0.276 834 I C 0.155 176.198 176.117 -0.123 0.000 1.146 834 I CA 0.640 61.893 61.300 -0.077 0.000 1.324 834 I CB 0.292 38.263 38.000 -0.049 0.000 1.638 834 I HN 0.536 nan 8.210 nan 0.000 0.436 835 D N 1.812 122.091 120.400 -0.202 0.000 2.757 835 D HA 0.527 5.167 4.640 -0.000 0.000 0.249 835 D C -0.915 174.941 176.300 -0.740 0.000 1.168 835 D CA -0.121 53.592 54.000 -0.478 0.000 0.870 835 D CB 3.152 43.724 40.800 -0.381 0.000 1.411 835 D HN -0.130 nan 8.370 nan 0.000 0.525 836 I N 2.180 122.228 120.570 -0.869 0.000 2.406 836 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 836 I C -0.913 174.763 176.117 -0.734 0.000 0.999 836 I CA -0.522 60.412 61.300 -0.611 0.000 1.124 836 I CB 0.994 38.802 38.000 -0.320 0.000 1.289 836 I HN 0.120 nan 8.210 nan 0.000 0.441 837 F N 4.364 124.357 119.950 0.071 0.000 2.579 837 F HA 0.360 4.887 4.527 -0.000 0.000 0.325 837 F C 0.506 176.413 175.800 0.180 0.000 1.162 837 F CA -1.280 56.773 58.000 0.089 0.000 0.946 837 F CB 1.578 40.614 39.000 0.061 0.000 1.211 837 F HN 0.331 nan 8.300 nan 0.000 0.447 838 K N 5.898 126.521 120.400 0.373 0.000 2.146 838 K HA 0.181 4.501 4.320 -0.000 0.000 0.220 838 K C 0.147 176.911 176.600 0.274 0.000 1.227 838 K CA -0.092 56.448 56.287 0.422 0.000 1.185 838 K CB -0.557 32.159 32.500 0.359 0.000 1.333 838 K HN 0.758 nan 8.250 nan 0.000 0.242 839 I N -0.293 120.426 120.570 0.248 0.000 2.752 839 I HA 0.071 4.241 4.170 -0.000 0.000 0.287 839 I C -0.667 175.511 176.117 0.102 0.000 1.188 839 I CA 0.151 61.549 61.300 0.163 0.000 1.427 839 I CB 0.539 38.635 38.000 0.160 0.000 1.365 839 I HN 0.365 nan 8.210 nan 0.000 0.585 840 E N 5.631 125.886 120.200 0.092 0.000 2.409 840 E HA 0.336 4.686 4.350 -0.000 0.000 0.259 840 E C -0.757 175.883 176.600 0.066 0.000 0.932 840 E CA -0.893 55.545 56.400 0.064 0.000 0.809 840 E CB 1.319 31.061 29.700 0.070 0.000 1.341 840 E HN 0.520 nan 8.360 nan 0.000 0.405 841 R N 1.176 121.706 120.500 0.048 0.000 3.160 841 R HA -0.088 4.252 4.340 -0.000 0.000 0.289 841 R C 0.594 176.926 176.300 0.053 0.000 1.014 841 R CA 0.306 56.435 56.100 0.049 0.000 1.188 841 R CB 0.246 30.563 30.300 0.029 0.000 1.177 841 R HN 0.506 nan 8.270 nan 0.000 0.523 842 E N 0.415 120.645 120.200 0.050 0.000 2.110 842 E HA 0.160 4.510 4.350 -0.000 0.000 0.300 842 E C 0.200 176.824 176.600 0.040 0.000 1.278 842 E CA 0.611 57.039 56.400 0.047 0.000 1.365 842 E CB -0.832 28.896 29.700 0.047 0.000 1.283 842 E HN 0.721 nan 8.360 nan 0.000 0.490 843 G N 2.937 111.761 108.800 0.041 0.000 2.160 843 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.244 843 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.244 843 G C 0.671 175.597 174.900 0.043 0.000 1.022 843 G CA 0.321 45.445 45.100 0.040 0.000 0.741 843 G HN 0.547 nan 8.290 nan 0.000 0.508 844 E N -0.828 119.397 120.200 0.041 0.000 2.516 844 E HA 0.012 4.362 4.350 -0.000 0.000 0.199 844 E C 2.321 178.966 176.600 0.076 0.000 1.069 844 E CA 0.818 57.244 56.400 0.042 0.000 0.876 844 E CB -0.415 29.295 29.700 0.016 0.000 0.843 844 E HN 0.657 nan 8.360 nan 0.000 0.530 845 C N 0.309 119.653 119.300 0.074 0.000 2.496 845 C HA -0.088 4.372 4.460 -0.000 0.000 0.281 845 C C 2.435 177.477 174.990 0.087 0.000 1.250 845 C CA 1.060 60.133 59.018 0.091 0.000 1.717 845 C CB -0.728 27.050 27.740 0.064 0.000 2.082 845 C HN 0.500 nan 8.230 nan 0.000 0.472 846 Q N -0.141 119.696 119.800 0.062 0.000 2.443 846 Q HA -0.212 4.128 4.340 -0.000 0.000 0.213 846 Q C 2.342 178.384 176.000 0.071 0.000 0.982 846 Q CA 1.313 57.147 55.803 0.052 0.000 0.894 846 Q CB -0.270 28.492 28.738 0.040 0.000 0.947 846 Q HN 0.709 nan 8.270 nan 0.000 0.480 847 R N -0.436 120.120 120.500 0.093 0.000 2.090 847 R HA -0.100 4.240 4.340 -0.000 0.000 0.219 847 R C 1.491 177.900 176.300 0.182 0.000 1.100 847 R CA 0.640 56.807 56.100 0.112 0.000 0.991 847 R CB 0.006 30.350 30.300 0.075 0.000 0.893 847 R HN 0.223 nan 8.270 nan 0.000 0.443 848 Y N 1.882 122.201 120.300 0.031 0.000 2.490 848 Y HA 0.175 4.725 4.550 -0.000 0.000 0.281 848 Y C 1.184 177.145 175.900 0.101 0.000 1.174 848 Y CA 0.334 58.459 58.100 0.041 0.000 1.295 848 Y CB 0.168 38.616 38.460 -0.020 0.000 1.062 848 Y HN -0.013 nan 8.280 nan 0.000 0.522 849 K N 0.183 120.575 120.400 -0.013 0.000 2.021 849 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 849 K C -0.703 175.835 176.600 -0.103 0.000 1.047 849 K CA 1.171 57.394 56.287 -0.107 0.000 0.943 849 K CB -1.116 31.363 32.500 -0.036 0.000 0.725 849 K HN 0.178 nan 8.250 nan 0.000 0.439 850 P HA -0.127 nan 4.420 nan 0.000 0.226 850 P C 0.081 177.241 177.300 -0.234 0.000 1.146 850 P CA 1.059 64.100 63.100 -0.099 0.000 0.773 850 P CB 0.032 31.701 31.700 -0.051 0.000 0.772 851 F N -0.773 119.050 119.950 -0.211 0.000 2.986 851 F HA 0.222 4.749 4.527 -0.000 0.000 0.297 851 F C 1.502 177.081 175.800 -0.368 0.000 1.210 851 F CA 0.189 58.050 58.000 -0.232 0.000 1.346 851 F CB 0.036 38.968 39.000 -0.112 0.000 1.007 851 F HN -0.174 nan 8.300 nan 0.000 0.512 852 K N -1.010 119.252 120.400 -0.230 0.000 2.399 852 K HA 0.002 4.322 4.320 -0.000 0.000 0.196 852 K C 1.640 178.159 176.600 -0.135 0.000 1.117 852 K CA -0.007 56.152 56.287 -0.215 0.000 0.965 852 K CB 0.161 32.537 32.500 -0.207 0.000 0.983 852 K HN -0.006 nan 8.250 nan 0.000 0.531 853 Q N 1.254 120.958 119.800 -0.160 0.000 2.592 853 Q HA -0.083 4.257 4.340 -0.000 0.000 0.219 853 Q C -0.847 175.102 176.000 -0.085 0.000 0.984 853 Q CA 0.924 56.647 55.803 -0.133 0.000 0.911 853 Q CB -0.181 28.445 28.738 -0.187 0.000 0.962 853 Q HN 0.044 nan 8.270 nan 0.000 0.532 854 L N 0.441 121.627 121.223 -0.060 0.000 2.370 854 L HA 0.349 4.689 4.340 -0.000 0.000 0.266 854 L C 0.122 177.056 176.870 0.107 0.000 1.002 854 L CA -1.054 53.812 54.840 0.043 0.000 0.818 854 L CB 1.425 43.441 42.059 -0.073 0.000 1.325 854 L HN 0.142 nan 8.230 nan 0.000 0.418 855 H N 0.566 119.649 119.070 0.020 0.000 2.430 855 H HA 0.284 4.839 4.556 -0.000 0.000 0.359 855 H C -0.464 174.890 175.328 0.044 0.000 1.672 855 H CA -0.716 55.347 56.048 0.025 0.000 1.445 855 H CB -0.011 29.768 29.762 0.029 0.000 1.642 855 H HN 0.648 nan 8.280 nan 0.000 0.593 856 N N -0.353 118.354 118.700 0.011 0.000 2.688 856 N HA -0.161 4.579 4.740 -0.000 0.000 0.261 856 N C -1.184 174.311 175.510 -0.025 0.000 1.116 856 N CA 0.085 53.106 53.050 -0.048 0.000 0.689 856 N CB -0.574 37.813 38.487 -0.166 0.000 0.882 856 N HN 0.475 nan 8.380 nan 0.000 0.554 857 R N 2.058 122.557 120.500 -0.002 0.000 2.310 857 R HA 0.489 4.829 4.340 -0.000 0.000 0.324 857 R C -0.118 176.155 176.300 -0.045 0.000 0.955 857 R CA -0.491 55.606 56.100 -0.005 0.000 0.830 857 R CB 1.139 31.451 30.300 0.021 0.000 1.154 857 R HN 0.338 nan 8.270 nan 0.000 0.458 858 R N 2.514 122.954 120.500 -0.101 0.000 2.604 858 R HA 0.352 4.691 4.340 -0.000 0.000 0.270 858 R C -1.224 174.945 176.300 -0.218 0.000 1.052 858 R CA -0.935 55.079 56.100 -0.144 0.000 0.902 858 R CB 1.176 31.403 30.300 -0.121 0.000 1.233 858 R HN 0.321 nan 8.270 nan 0.000 0.455 859 L N 4.039 125.125 121.223 -0.228 0.000 2.313 859 L HA 0.400 4.740 4.340 -0.000 0.000 0.282 859 L C -0.280 176.475 176.870 -0.191 0.000 1.092 859 L CA -0.318 54.378 54.840 -0.240 0.000 0.831 859 L CB 0.572 42.449 42.059 -0.302 0.000 1.159 859 L HN 0.484 nan 8.230 nan 0.000 0.442 860 L N 1.460 122.596 121.223 -0.145 0.000 2.257 860 L HA 0.497 4.837 4.340 -0.000 0.000 0.257 860 L C -0.283 176.608 176.870 0.034 0.000 1.033 860 L CA -0.777 54.016 54.840 -0.078 0.000 0.835 860 L CB 1.509 43.490 42.059 -0.130 0.000 1.398 860 L HN 0.464 nan 8.230 nan 0.000 0.429 861 W N -1.132 120.323 121.300 0.258 0.000 1.707 861 W HA 0.342 5.001 4.660 -0.000 0.000 0.601 861 W C -0.093 176.578 176.519 0.255 0.000 1.890 861 W CA 0.671 58.152 57.345 0.227 0.000 2.128 861 W CB 0.019 29.550 29.460 0.118 0.000 2.771 861 W HN 0.511 nan 8.180 nan 0.000 0.796 862 H N -1.271 118.010 119.070 0.351 0.000 6.330 862 H HA 0.190 4.746 4.556 -0.000 0.000 0.895 862 H C -0.483 174.933 175.328 0.148 0.000 1.982 862 H CA -0.267 55.810 56.048 0.048 0.000 1.395 862 H CB -1.064 28.537 29.762 -0.268 0.000 4.717 862 H HN 0.528 nan 8.280 nan 0.000 0.695 863 G N 1.407 110.264 108.800 0.095 0.000 2.528 863 G HA2 0.586 4.546 3.960 -0.000 0.000 0.289 863 G HA3 0.586 4.546 3.960 -0.000 0.000 0.289 863 G C -0.470 174.433 174.900 0.006 0.000 1.192 863 G CA 0.286 45.476 45.100 0.150 0.000 0.921 863 G HN 0.702 nan 8.290 nan 0.000 0.512 864 S N -1.365 114.474 115.700 0.233 0.000 2.755 864 S HA 0.544 5.014 4.470 -0.000 0.000 0.286 864 S C -1.298 173.523 174.600 0.368 0.000 1.207 864 S CA -0.808 57.485 58.200 0.156 0.000 0.892 864 S CB 0.903 63.936 63.200 -0.278 0.000 1.240 864 S HN 0.516 nan 8.310 nan 0.000 0.525 865 R N 1.592 122.248 120.500 0.261 0.000 2.312 865 R HA 0.358 4.698 4.340 -0.000 0.000 0.311 865 R C 0.925 177.406 176.300 0.300 0.000 1.004 865 R CA -0.199 56.025 56.100 0.205 0.000 0.902 865 R CB 0.267 30.626 30.300 0.098 0.000 1.073 865 R HN 0.810 nan 8.270 nan 0.000 0.457 866 T N 1.052 115.696 114.554 0.151 0.000 2.714 866 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 866 T C 1.648 176.426 174.700 0.130 0.000 1.036 866 T CA 2.160 64.301 62.100 0.068 0.000 1.148 866 T CB -0.018 68.822 68.868 -0.046 0.000 0.856 866 T HN 0.542 nan 8.240 nan 0.000 0.462 867 T N 0.967 115.576 114.554 0.091 0.000 3.007 867 T HA -0.036 4.314 4.350 -0.000 0.000 0.270 867 T C 1.737 176.474 174.700 0.061 0.000 1.107 867 T CA 0.965 63.097 62.100 0.054 0.000 1.118 867 T CB -0.357 68.533 68.868 0.037 0.000 0.889 867 T HN 0.462 nan 8.240 nan 0.000 0.506 868 N N 0.141 118.913 118.700 0.120 0.000 2.387 868 N HA 0.144 4.884 4.740 -0.000 0.000 0.176 868 N C 0.852 176.370 175.510 0.013 0.000 1.022 868 N CA 0.344 53.416 53.050 0.035 0.000 0.883 868 N CB -0.225 38.239 38.487 -0.038 0.000 1.019 868 N HN 0.253 nan 8.380 nan 0.000 0.435 869 F N 1.296 121.210 119.950 -0.060 0.000 2.649 869 F HA -0.046 4.481 4.527 -0.000 0.000 0.293 869 F C 1.813 177.554 175.800 -0.098 0.000 1.210 869 F CA 0.092 58.057 58.000 -0.059 0.000 1.486 869 F CB -0.867 38.111 39.000 -0.036 0.000 1.121 869 F HN 0.105 nan 8.300 nan 0.000 0.616 870 A N 0.131 122.942 122.820 -0.015 0.000 1.843 870 A HA 0.191 4.511 4.320 -0.000 0.000 0.213 870 A C 2.527 180.061 177.584 -0.083 0.000 1.239 870 A CA 0.973 52.917 52.037 -0.155 0.000 0.606 870 A CB -1.291 17.556 19.000 -0.256 0.000 0.903 870 A HN 0.326 nan 8.150 nan 0.000 0.455 871 G N -0.559 108.209 108.800 -0.053 0.000 2.679 871 G HA2 0.050 4.010 3.960 -0.000 0.000 0.212 871 G HA3 0.050 4.010 3.960 -0.000 0.000 0.212 871 G C 1.207 176.091 174.900 -0.027 0.000 1.137 871 G CA 0.529 45.618 45.100 -0.019 0.000 0.787 871 G HN 0.433 nan 8.290 nan 0.000 0.534 872 I N 0.121 120.657 120.570 -0.057 0.000 3.001 872 I HA -0.001 4.169 4.170 -0.000 0.000 0.268 872 I C 2.050 178.155 176.117 -0.020 0.000 1.267 872 I CA 0.581 61.834 61.300 -0.077 0.000 1.472 872 I CB 0.140 38.021 38.000 -0.199 0.000 1.089 872 I HN 0.195 nan 8.210 nan 0.000 0.468 873 L N -1.665 119.562 121.223 0.007 0.000 2.467 873 L HA 0.047 4.387 4.340 -0.000 0.000 0.213 873 L C 2.455 179.352 176.870 0.046 0.000 1.053 873 L CA 0.361 55.224 54.840 0.038 0.000 0.847 873 L CB -0.480 41.614 42.059 0.057 0.000 1.075 873 L HN 0.056 nan 8.230 nan 0.000 0.479 874 S N -0.177 115.550 115.700 0.045 0.000 2.383 874 S HA -0.226 4.244 4.470 -0.000 0.000 0.229 874 S C 1.202 175.826 174.600 0.039 0.000 1.030 874 S CA 1.563 59.797 58.200 0.057 0.000 1.002 874 S CB 0.101 63.338 63.200 0.062 0.000 0.829 874 S HN 0.481 nan 8.310 nan 0.000 0.467 875 Q N -0.223 119.591 119.800 0.023 0.000 3.576 875 Q HA 0.358 4.698 4.340 -0.000 0.000 0.249 875 Q C 0.145 176.144 176.000 -0.002 0.000 0.771 875 Q CA 0.071 55.882 55.803 0.013 0.000 0.897 875 Q CB 0.201 28.947 28.738 0.013 0.000 1.551 875 Q HN 0.513 nan 8.270 nan 0.000 0.388 876 G N 1.182 109.980 108.800 -0.003 0.000 4.071 876 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.898 876 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.898 876 G C 0.198 175.082 174.900 -0.026 0.000 1.343 876 G CA -0.187 44.904 45.100 -0.015 0.000 0.944 876 G HN 0.561 nan 8.290 nan 0.000 0.570 877 L N 0.213 121.420 121.223 -0.026 0.000 2.795 877 L HA -0.076 4.264 4.340 -0.000 0.000 0.290 877 L C 1.299 178.140 176.870 -0.048 0.000 1.206 877 L CA 0.504 55.324 54.840 -0.033 0.000 0.919 877 L CB -0.341 41.684 42.059 -0.056 0.000 1.227 877 L HN 0.477 nan 8.230 nan 0.000 0.483 878 R N 4.158 124.629 120.500 -0.049 0.000 2.856 878 R HA 0.688 5.028 4.340 -0.000 0.000 0.258 878 R C -0.369 175.884 176.300 -0.079 0.000 1.066 878 R CA -0.989 55.079 56.100 -0.055 0.000 1.045 878 R CB 1.947 32.225 30.300 -0.037 0.000 1.178 878 R HN 0.655 nan 8.270 nan 0.000 0.499 879 I N -0.837 119.677 120.570 -0.094 0.000 2.441 879 I HA 0.518 4.688 4.170 -0.000 0.000 0.295 879 I C 0.276 176.296 176.117 -0.162 0.000 0.994 879 I CA -1.245 59.967 61.300 -0.146 0.000 1.144 879 I CB 1.900 39.808 38.000 -0.155 0.000 1.314 879 I HN 0.535 nan 8.210 nan 0.000 0.445 880 A N 7.594 130.269 122.820 -0.242 0.000 2.568 880 A HA 0.078 4.398 4.320 -0.000 0.000 0.273 880 A C -1.829 175.618 177.584 -0.230 0.000 0.978 880 A CA -0.357 51.533 52.037 -0.243 0.000 0.946 880 A CB -1.251 17.552 19.000 -0.328 0.000 0.842 880 A HN 0.698 nan 8.150 nan 0.000 0.484 881 P HA -0.041 nan 4.420 nan 0.000 0.271 881 P C -2.008 175.186 177.300 -0.177 0.000 1.228 881 P CA -0.880 62.121 63.100 -0.164 0.000 0.797 881 P CB -0.144 31.480 31.700 -0.127 0.000 0.914 882 P HA -0.189 nan 4.420 nan 0.000 0.215 882 P C 1.080 178.337 177.300 -0.072 0.000 1.163 882 P CA 1.780 64.842 63.100 -0.063 0.000 0.894 882 P CB -0.285 31.399 31.700 -0.027 0.000 0.791 883 E N -0.603 119.556 120.200 -0.068 0.000 2.510 883 E HA 0.060 4.409 4.350 -0.000 0.000 0.202 883 E C 0.700 177.259 176.600 -0.069 0.000 1.072 883 E CA 0.169 56.551 56.400 -0.029 0.000 0.883 883 E CB -0.792 28.932 29.700 0.040 0.000 0.818 883 E HN 0.242 nan 8.360 nan 0.000 0.548 884 A N 2.444 125.127 122.820 -0.229 0.000 2.407 884 A HA 0.277 4.597 4.320 -0.000 0.000 0.248 884 A C -2.088 175.473 177.584 -0.040 0.000 1.082 884 A CA -1.413 50.456 52.037 -0.281 0.000 0.785 884 A CB -0.023 18.741 19.000 -0.393 0.000 1.020 884 A HN -0.037 nan 8.150 nan 0.000 0.489 885 P HA 0.063 nan 4.420 nan 0.000 0.268 885 P C 0.962 178.260 177.300 -0.003 0.000 1.204 885 P CA -0.119 62.981 63.100 -0.000 0.000 0.768 885 P CB 0.742 32.427 31.700 -0.024 0.000 0.842 886 V N 3.480 123.380 119.914 -0.022 0.000 2.233 886 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 886 V C 2.124 178.126 176.094 -0.153 0.000 1.050 886 V CA 2.547 64.831 62.300 -0.027 0.000 1.010 886 V CB -1.865 29.946 31.823 -0.020 0.000 0.637 886 V HN 0.569 nan 8.190 nan 0.000 0.444 887 T N 0.516 114.894 114.554 -0.294 0.000 3.400 887 T HA 0.073 4.423 4.350 -0.000 0.000 0.254 887 T C 1.604 176.095 174.700 -0.349 0.000 1.153 887 T CA 0.784 62.548 62.100 -0.560 0.000 1.012 887 T CB -0.344 68.292 68.868 -0.386 0.000 0.994 887 T HN 0.635 nan 8.240 nan 0.000 0.555 888 G N 0.071 108.720 108.800 -0.252 0.000 2.448 888 G HA2 0.036 3.996 3.960 -0.000 0.000 0.218 888 G HA3 0.036 3.996 3.960 -0.000 0.000 0.218 888 G C -0.033 174.414 174.900 -0.755 0.000 1.135 888 G CA 0.234 45.060 45.100 -0.457 0.000 0.784 888 G HN 0.490 nan 8.290 nan 0.000 0.543 889 Y N -1.817 118.427 120.300 -0.094 0.000 2.499 889 Y HA 0.450 5.000 4.550 -0.000 0.000 0.347 889 Y C 1.066 176.997 175.900 0.051 0.000 0.987 889 Y CA -1.034 57.034 58.100 -0.054 0.000 1.044 889 Y CB 1.980 40.425 38.460 -0.024 0.000 1.245 889 Y HN -0.105 nan 8.280 nan 0.000 0.461 890 M N 0.818 120.492 119.600 0.122 0.000 2.213 890 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 890 M C -0.225 175.831 176.300 -0.407 0.000 1.062 890 M CA 2.211 57.428 55.300 -0.139 0.000 1.105 890 M CB 0.071 32.476 32.600 -0.324 0.000 1.385 890 M HN 0.752 nan 8.290 nan 0.000 0.417 891 F N 0.043 120.261 119.950 0.446 0.000 2.775 891 F HA 0.472 4.999 4.527 -0.000 0.000 0.313 891 F C 0.770 176.787 175.800 0.363 0.000 1.121 891 F CA 0.270 58.460 58.000 0.317 0.000 1.206 891 F CB 0.303 39.407 39.000 0.174 0.000 1.052 891 F HN 0.247 nan 8.300 nan 0.000 0.524 892 G N 0.952 110.056 108.800 0.506 0.000 2.661 892 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.685 892 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.685 892 G C -0.670 174.330 174.900 0.166 0.000 1.298 892 G CA -1.288 44.039 45.100 0.378 0.000 0.855 892 G HN 0.103 nan 8.290 nan 0.000 0.560 893 K N 0.728 121.110 120.400 -0.031 0.000 2.402 893 K HA 0.514 4.834 4.320 -0.000 0.000 0.285 893 K C 0.730 177.131 176.600 -0.331 0.000 1.054 893 K CA 0.727 56.795 56.287 -0.365 0.000 1.001 893 K CB 0.733 33.094 32.500 -0.231 0.000 0.946 893 K HN 1.459 nan 8.250 nan 0.000 0.473 894 G N 2.236 110.823 108.800 -0.354 0.000 2.349 894 G HA2 0.258 4.218 3.960 -0.000 0.000 0.294 894 G HA3 0.258 4.218 3.960 -0.000 0.000 0.294 894 G C -1.257 173.531 174.900 -0.187 0.000 1.380 894 G CA -1.077 43.757 45.100 -0.442 0.000 0.811 894 G HN 0.421 nan 8.290 nan 0.000 0.519 895 I N 0.819 121.269 120.570 -0.200 0.000 2.352 895 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 895 I C -0.739 175.346 176.117 -0.054 0.000 1.036 895 I CA -0.501 60.748 61.300 -0.085 0.000 1.336 895 I CB 0.724 38.713 38.000 -0.018 0.000 1.407 895 I HN 0.273 nan 8.210 nan 0.000 0.497 896 Y N 6.160 126.299 120.300 -0.268 0.000 2.320 896 Y HA 0.541 5.091 4.550 -0.000 0.000 0.334 896 Y C -0.295 175.440 175.900 -0.276 0.000 1.055 896 Y CA -0.490 57.545 58.100 -0.108 0.000 1.143 896 Y CB 0.979 39.390 38.460 -0.082 0.000 1.193 896 Y HN 0.297 nan 8.280 nan 0.000 0.477 897 F N 0.843 120.856 119.950 0.106 0.000 2.603 897 F HA 0.836 5.363 4.527 -0.000 0.000 0.317 897 F C -0.179 175.795 175.800 0.290 0.000 1.066 897 F CA -1.210 56.873 58.000 0.138 0.000 0.941 897 F CB 1.787 40.776 39.000 -0.020 0.000 1.291 897 F HN 0.465 nan 8.300 nan 0.000 0.472 898 A N 0.286 123.393 122.820 0.478 0.000 2.454 898 A HA 0.629 4.949 4.320 -0.000 0.000 0.302 898 A C -1.124 176.720 177.584 0.434 0.000 1.079 898 A CA -0.659 51.667 52.037 0.482 0.000 0.731 898 A CB 1.104 20.372 19.000 0.447 0.000 1.299 898 A HN 0.788 nan 8.150 nan 0.000 0.413 899 D N 0.025 120.676 120.400 0.417 0.000 2.559 899 D HA 0.326 4.966 4.640 -0.000 0.000 0.234 899 D C -0.427 176.081 176.300 0.345 0.000 1.226 899 D CA 0.075 54.278 54.000 0.339 0.000 0.830 899 D CB 0.281 41.273 40.800 0.321 0.000 1.028 899 D HN 0.175 nan 8.370 nan 0.000 0.492 900 M N 1.242 121.047 119.600 0.342 0.000 2.098 900 M HA 0.124 4.604 4.480 -0.000 0.000 0.265 900 M C 0.755 176.883 176.300 -0.286 0.000 0.940 900 M CA -0.672 54.647 55.300 0.032 0.000 1.007 900 M CB 1.838 34.366 32.600 -0.121 0.000 1.823 900 M HN -0.059 nan 8.290 nan 0.000 0.453 901 V N 3.311 122.745 119.914 -0.800 0.000 2.233 901 V HA -0.333 3.787 4.120 -0.000 0.000 0.252 901 V C 2.022 177.630 176.094 -0.811 0.000 1.063 901 V CA 3.430 64.699 62.300 -1.718 0.000 1.032 901 V CB -0.031 30.750 31.823 -1.736 0.000 0.645 901 V HN 1.000 nan 8.190 nan 0.000 0.446 902 S N 0.236 115.542 115.700 -0.657 0.000 2.380 902 S HA -0.423 4.047 4.470 -0.000 0.000 0.229 902 S C 2.019 176.565 174.600 -0.090 0.000 1.050 902 S CA 2.365 60.275 58.200 -0.484 0.000 1.100 902 S CB -0.927 61.639 63.200 -1.057 0.000 0.984 902 S HN 0.764 nan 8.310 nan 0.000 0.434 903 K N 1.030 121.415 120.400 -0.026 0.000 2.059 903 K HA -0.155 4.165 4.320 -0.000 0.000 0.212 903 K C 2.377 179.046 176.600 0.116 0.000 1.050 903 K CA 1.794 58.161 56.287 0.133 0.000 0.927 903 K CB -0.611 31.983 32.500 0.157 0.000 0.714 903 K HN 0.367 nan 8.250 nan 0.000 0.447 904 S N -0.851 114.925 115.700 0.126 0.000 2.453 904 S HA 0.026 4.496 4.470 -0.000 0.000 0.231 904 S C 1.705 176.432 174.600 0.211 0.000 1.005 904 S CA 0.815 59.194 58.200 0.298 0.000 0.949 904 S CB -0.200 63.153 63.200 0.254 0.000 0.774 904 S HN 0.510 nan 8.310 nan 0.000 0.510 905 A N 1.741 124.578 122.820 0.028 0.000 1.929 905 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 905 A C 1.775 179.393 177.584 0.056 0.000 1.176 905 A CA 1.426 53.517 52.037 0.091 0.000 0.628 905 A CB -0.827 18.226 19.000 0.088 0.000 0.816 905 A HN 0.533 nan 8.150 nan 0.000 0.444 906 N N -1.189 117.451 118.700 -0.100 0.000 2.586 906 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 906 N C 0.115 175.330 175.510 -0.490 0.000 1.085 906 N CA 1.007 53.842 53.050 -0.358 0.000 0.921 906 N CB -0.450 37.698 38.487 -0.565 0.000 0.954 906 N HN 0.643 nan 8.380 nan 0.000 0.448 907 Y N -2.165 118.148 120.300 0.021 0.000 2.607 907 Y HA 0.251 4.801 4.550 -0.000 0.000 0.266 907 Y C 1.335 177.368 175.900 0.222 0.000 1.178 907 Y CA -0.552 57.638 58.100 0.150 0.000 1.226 907 Y CB -0.040 38.498 38.460 0.130 0.000 1.144 907 Y HN 0.080 nan 8.280 nan 0.000 0.528 908 C N -1.669 117.753 119.300 0.202 0.000 2.611 908 C HA 0.117 4.577 4.460 -0.000 0.000 0.282 908 C C 0.001 175.048 174.990 0.095 0.000 1.321 908 C CA 0.238 59.331 59.018 0.125 0.000 1.747 908 C CB -0.964 26.765 27.740 -0.020 0.000 2.124 908 C HN 0.653 nan 8.230 nan 0.000 0.531 909 H N 1.516 120.507 119.070 -0.133 0.000 3.025 909 H HA -0.115 4.441 4.556 -0.000 0.000 0.306 909 H C 0.122 175.328 175.328 -0.203 0.000 0.903 909 H CA 1.186 57.153 56.048 -0.134 0.000 0.966 909 H CB -1.070 28.654 29.762 -0.064 0.000 1.577 909 H HN 0.581 nan 8.280 nan 0.000 0.333 910 T N -0.241 114.205 114.554 -0.180 0.000 2.912 910 T HA 0.720 5.070 4.350 -0.000 0.000 0.299 910 T C 0.058 174.669 174.700 -0.148 0.000 1.052 910 T CA -0.454 61.537 62.100 -0.182 0.000 0.996 910 T CB 2.801 71.409 68.868 -0.435 0.000 1.070 910 T HN 0.435 nan 8.240 nan 0.000 0.465 911 S N 0.392 115.922 115.700 -0.284 0.000 2.747 911 S HA 0.276 4.746 4.470 -0.000 0.000 0.300 911 S C 1.345 175.518 174.600 -0.712 0.000 1.121 911 S CA -0.688 57.193 58.200 -0.532 0.000 0.995 911 S CB 1.238 64.257 63.200 -0.302 0.000 1.113 911 S HN 0.725 nan 8.310 nan 0.000 0.547 912 Q N 0.923 120.286 119.800 -0.729 0.000 2.217 912 Q HA -0.101 4.239 4.340 -0.000 0.000 0.209 912 Q C 1.421 177.305 176.000 -0.193 0.000 0.988 912 Q CA 1.721 57.240 55.803 -0.474 0.000 0.878 912 Q CB -1.080 27.487 28.738 -0.285 0.000 0.909 912 Q HN 0.766 nan 8.270 nan 0.000 0.424 913 G N 0.516 109.213 108.800 -0.171 0.000 3.591 913 G HA2 0.178 4.138 3.960 -0.000 0.000 0.282 913 G HA3 0.178 4.138 3.960 -0.000 0.000 0.282 913 G C -0.515 174.349 174.900 -0.061 0.000 1.238 913 G CA -0.054 44.995 45.100 -0.085 0.000 0.993 913 G HN 0.221 nan 8.290 nan 0.000 0.542 914 D N -0.488 119.888 120.400 -0.040 0.000 4.099 914 D HA 0.068 4.708 4.640 -0.000 0.000 0.262 914 D C -2.510 173.826 176.300 0.060 0.000 1.445 914 D CA -0.547 53.445 54.000 -0.014 0.000 0.779 914 D CB 0.505 41.264 40.800 -0.069 0.000 1.348 914 D HN 0.085 nan 8.370 nan 0.000 0.803 915 P HA 0.238 nan 4.420 nan 0.000 0.225 915 P C -0.171 177.303 177.300 0.291 0.000 1.768 915 P CA -0.020 63.309 63.100 0.381 0.000 0.943 915 P CB -0.941 31.042 31.700 0.470 0.000 1.936 916 I N -1.925 118.746 120.570 0.168 0.000 2.743 916 I HA 0.503 4.673 4.170 -0.000 0.000 0.268 916 I C -0.330 175.847 176.117 0.100 0.000 1.441 916 I CA -0.810 60.609 61.300 0.197 0.000 0.912 916 I CB 1.323 39.383 38.000 0.101 0.000 1.410 916 I HN -0.097 nan 8.210 nan 0.000 0.540 917 G N 4.108 113.036 108.800 0.213 0.000 2.597 917 G HA2 0.860 4.820 3.960 -0.000 0.000 0.317 917 G HA3 0.860 4.820 3.960 -0.000 0.000 0.317 917 G C -0.731 174.239 174.900 0.117 0.000 1.230 917 G CA -1.045 44.076 45.100 0.035 0.000 0.996 917 G HN 0.594 nan 8.290 nan 0.000 0.490 918 L N -1.001 120.118 121.223 -0.172 0.000 2.330 918 L HA 0.787 5.127 4.340 -0.000 0.000 0.271 918 L C -0.679 176.023 176.870 -0.279 0.000 1.013 918 L CA -1.123 53.531 54.840 -0.310 0.000 0.816 918 L CB 1.736 43.438 42.059 -0.595 0.000 1.287 918 L HN 0.297 nan 8.230 nan 0.000 0.435 919 I N 1.779 122.345 120.570 -0.006 0.000 3.264 919 I HA 0.611 4.781 4.170 -0.000 0.000 0.309 919 I C -0.975 175.391 176.117 0.414 0.000 1.099 919 I CA -1.118 60.350 61.300 0.282 0.000 0.989 919 I CB 2.490 40.633 38.000 0.238 0.000 1.250 919 I HN 0.782 nan 8.210 nan 0.000 0.478 920 L N 2.731 124.236 121.223 0.471 0.000 2.415 920 L HA 0.594 4.934 4.340 -0.000 0.000 0.256 920 L C -2.060 175.046 176.870 0.392 0.000 1.010 920 L CA -0.557 54.532 54.840 0.415 0.000 0.826 920 L CB 2.523 44.803 42.059 0.368 0.000 1.405 920 L HN 0.435 nan 8.230 nan 0.000 0.410 921 L N 2.518 123.909 121.223 0.280 0.000 2.431 921 L HA 0.894 5.234 4.340 -0.000 0.000 0.266 921 L C -0.433 176.489 176.870 0.086 0.000 0.978 921 L CA -0.401 54.539 54.840 0.167 0.000 0.822 921 L CB 2.079 44.202 42.059 0.108 0.000 1.310 921 L HN 0.784 nan 8.230 nan 0.000 0.409 922 G N 1.442 110.279 108.800 0.061 0.000 2.646 922 G HA2 0.537 4.496 3.960 -0.000 0.000 0.291 922 G HA3 0.537 4.496 3.960 -0.000 0.000 0.291 922 G C -1.964 172.845 174.900 -0.151 0.000 1.445 922 G CA -0.550 44.522 45.100 -0.046 0.000 0.814 922 G HN 0.585 nan 8.290 nan 0.000 0.495 923 E N -1.117 118.929 120.200 -0.256 0.000 2.179 923 E HA 0.677 5.027 4.350 -0.000 0.000 0.275 923 E C -0.248 176.097 176.600 -0.424 0.000 0.945 923 E CA -1.024 55.197 56.400 -0.298 0.000 0.792 923 E CB 2.379 31.977 29.700 -0.171 0.000 1.125 923 E HN 0.747 nan 8.360 nan 0.000 0.397 924 V N -0.740 118.927 119.914 -0.411 0.000 2.815 924 V HA 0.794 4.914 4.120 -0.000 0.000 0.314 924 V C 0.107 176.167 176.094 -0.057 0.000 1.064 924 V CA -0.969 61.118 62.300 -0.355 0.000 0.952 924 V CB 1.502 32.983 31.823 -0.571 0.000 1.020 924 V HN 0.870 nan 8.190 nan 0.000 0.439 925 A N 3.411 126.318 122.820 0.144 0.000 2.990 925 A HA 0.492 4.812 4.320 -0.000 0.000 0.282 925 A C 0.950 178.586 177.584 0.086 0.000 1.688 925 A CA -0.278 51.872 52.037 0.189 0.000 1.391 925 A CB -0.824 18.385 19.000 0.350 0.000 1.112 925 A HN 0.996 nan 8.150 nan 0.000 0.588 926 L N 1.805 123.036 121.223 0.013 0.000 2.191 926 L HA -0.042 4.298 4.340 -0.000 0.000 0.212 926 L C 2.177 179.057 176.870 0.017 0.000 1.103 926 L CA 1.157 56.006 54.840 0.014 0.000 0.769 926 L CB -0.733 41.331 42.059 0.009 0.000 0.908 926 L HN 0.923 nan 8.230 nan 0.000 0.438 927 G N 0.197 108.956 108.800 -0.068 0.000 2.634 927 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.309 927 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.309 927 G C 0.075 174.817 174.900 -0.264 0.000 1.265 927 G CA 0.509 45.571 45.100 -0.064 0.000 0.998 927 G HN 0.410 nan 8.290 nan 0.000 0.551 928 N N 1.731 120.456 118.700 0.042 0.000 2.521 928 N HA 0.508 5.247 4.740 -0.000 0.000 0.236 928 N C 0.735 176.197 175.510 -0.080 0.000 1.067 928 N CA -0.000 53.006 53.050 -0.073 0.000 0.939 928 N CB -0.044 38.378 38.487 -0.109 0.000 1.201 928 N HN 0.642 nan 8.380 nan 0.000 0.511 929 M N 1.506 121.087 119.600 -0.032 0.000 2.217 929 M HA 0.211 4.691 4.480 -0.000 0.000 0.354 929 M C -0.869 175.456 176.300 0.041 0.000 1.225 929 M CA -0.361 54.935 55.300 -0.006 0.000 1.137 929 M CB 0.626 33.206 32.600 -0.034 0.000 1.576 929 M HN 0.360 nan 8.290 nan 0.000 0.461 930 Y N 4.201 124.426 120.300 -0.126 0.000 2.595 930 Y HA 0.307 4.857 4.550 -0.000 0.000 0.336 930 Y C -0.666 175.132 175.900 -0.170 0.000 0.996 930 Y CA -1.590 56.432 58.100 -0.131 0.000 1.260 930 Y CB 0.355 38.738 38.460 -0.128 0.000 1.108 930 Y HN 0.773 nan 8.280 nan 0.000 0.509 931 E N 6.852 126.938 120.200 -0.190 0.000 2.194 931 E HA 0.418 4.768 4.350 -0.000 0.000 0.284 931 E C -1.074 175.273 176.600 -0.422 0.000 1.035 931 E CA -0.424 55.778 56.400 -0.329 0.000 0.836 931 E CB 1.425 31.005 29.700 -0.200 0.000 1.070 931 E HN 0.571 nan 8.360 nan 0.000 0.401 932 L N 2.199 123.107 121.223 -0.525 0.000 2.332 932 L HA 0.426 4.766 4.340 -0.000 0.000 0.269 932 L C 0.732 177.424 176.870 -0.297 0.000 1.016 932 L CA -0.990 53.546 54.840 -0.508 0.000 0.809 932 L CB 1.242 42.987 42.059 -0.524 0.000 1.280 932 L HN 0.522 nan 8.230 nan 0.000 0.447 933 K N -0.060 120.184 120.400 -0.261 0.000 2.483 933 K HA 0.244 4.564 4.320 -0.000 0.000 0.206 933 K C -0.867 175.887 176.600 0.256 0.000 1.086 933 K CA -0.310 56.026 56.287 0.081 0.000 1.052 933 K CB 0.552 33.155 32.500 0.172 0.000 0.904 933 K HN 0.564 nan 8.250 nan 0.000 0.557 934 H N -1.020 118.119 119.070 0.114 0.000 2.895 934 H HA 0.486 5.042 4.556 -0.000 0.000 0.373 934 H C -0.730 174.647 175.328 0.081 0.000 1.174 934 H CA -1.385 54.707 56.048 0.073 0.000 1.144 934 H CB 0.866 30.644 29.762 0.025 0.000 1.793 934 H HN -0.029 nan 8.280 nan 0.000 0.551 935 A N 1.395 124.225 122.820 0.017 0.000 2.540 935 A HA 0.385 4.705 4.320 -0.000 0.000 0.239 935 A C 0.318 177.758 177.584 -0.239 0.000 1.061 935 A CA 0.575 52.473 52.037 -0.232 0.000 0.758 935 A CB -0.050 18.839 19.000 -0.186 0.000 0.991 935 A HN 0.682 nan 8.150 nan 0.000 0.502 936 S N 1.012 116.514 115.700 -0.329 0.000 2.566 936 S HA 0.432 4.902 4.470 -0.000 0.000 0.273 936 S C -1.060 173.458 174.600 -0.138 0.000 1.157 936 S CA -0.769 57.281 58.200 -0.250 0.000 0.938 936 S CB 0.461 63.656 63.200 -0.009 0.000 1.087 936 S HN 0.692 nan 8.310 nan 0.000 0.474 937 H N 4.892 124.016 119.070 0.090 0.000 2.680 937 H HA 0.274 4.830 4.556 -0.000 0.000 0.224 937 H C 0.432 175.861 175.328 0.168 0.000 1.866 937 H CA -0.556 55.570 56.048 0.130 0.000 1.302 937 H CB -0.746 29.073 29.762 0.095 0.000 1.709 937 H HN 0.450 nan 8.280 nan 0.000 0.537 938 I N 1.286 122.034 120.570 0.296 0.000 2.845 938 I HA -0.169 4.001 4.170 -0.000 0.000 0.296 938 I C 1.566 177.821 176.117 0.229 0.000 1.216 938 I CA 0.680 62.127 61.300 0.244 0.000 1.438 938 I CB 0.748 38.899 38.000 0.252 0.000 1.342 938 I HN 0.397 nan 8.210 nan 0.000 0.577 939 S N 5.209 120.991 115.700 0.137 0.000 2.748 939 S HA 0.117 4.586 4.470 -0.000 0.000 0.241 939 S C 0.488 175.111 174.600 0.038 0.000 1.064 939 S CA 0.088 58.353 58.200 0.109 0.000 0.892 939 S CB 0.385 63.641 63.200 0.093 0.000 0.810 939 S HN 0.689 nan 8.310 nan 0.000 0.555 940 K N 1.624 122.028 120.400 0.005 0.000 2.324 940 K HA 0.470 4.790 4.320 -0.000 0.000 0.253 940 K C -1.247 175.305 176.600 -0.081 0.000 0.932 940 K CA -0.639 55.623 56.287 -0.041 0.000 0.799 940 K CB 1.078 33.567 32.500 -0.017 0.000 1.154 940 K HN 0.340 nan 8.250 nan 0.000 0.425 941 L N 3.033 124.173 121.223 -0.139 0.000 2.371 941 L HA 0.285 4.625 4.340 -0.000 0.000 0.272 941 L C -1.933 174.842 176.870 -0.157 0.000 1.124 941 L CA -1.945 52.802 54.840 -0.154 0.000 0.816 941 L CB 0.816 42.767 42.059 -0.181 0.000 1.129 941 L HN 0.463 nan 8.230 nan 0.000 0.448 942 P HA 0.004 nan 4.420 nan 0.000 0.266 942 P C -1.058 176.112 177.300 -0.217 0.000 1.195 942 P CA -0.326 62.602 63.100 -0.287 0.000 0.768 942 P CB 0.270 31.645 31.700 -0.542 0.000 0.838 943 K N 2.452 122.761 120.400 -0.151 0.000 2.491 943 K HA 0.155 4.475 4.320 -0.000 0.000 0.279 943 K C 1.564 178.080 176.600 -0.141 0.000 1.026 943 K CA 1.265 57.485 56.287 -0.111 0.000 1.070 943 K CB -0.883 31.571 32.500 -0.078 0.000 0.887 943 K HN 0.868 nan 8.250 nan 0.000 0.481 944 G N 2.130 110.850 108.800 -0.133 0.000 2.279 944 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.223 944 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.223 944 G C -0.084 174.563 174.900 -0.421 0.000 1.015 944 G CA -0.285 44.701 45.100 -0.190 0.000 0.621 944 G HN 0.441 nan 8.290 nan 0.000 0.506 945 K N 0.277 120.460 120.400 -0.362 0.000 2.118 945 K HA 0.679 4.999 4.320 -0.000 0.000 0.264 945 K C 0.626 177.023 176.600 -0.339 0.000 1.000 945 K CA -0.069 55.982 56.287 -0.394 0.000 0.929 945 K CB 0.960 33.301 32.500 -0.265 0.000 1.021 945 K HN 0.612 nan 8.250 nan 0.000 0.463 946 H N -1.592 117.467 119.070 -0.018 0.000 2.824 946 H HA 0.071 4.627 4.556 -0.000 0.000 0.238 946 H C 0.360 175.705 175.328 0.029 0.000 0.931 946 H CA -0.075 55.978 56.048 0.010 0.000 1.090 946 H CB 0.971 30.746 29.762 0.022 0.000 1.433 946 H HN 0.662 nan 8.280 nan 0.000 0.437 947 S N 0.175 115.951 115.700 0.127 0.000 2.851 947 S HA 0.687 5.157 4.470 -0.000 0.000 0.317 947 S C -0.858 173.781 174.600 0.065 0.000 1.144 947 S CA -0.759 57.512 58.200 0.117 0.000 0.862 947 S CB 2.414 65.673 63.200 0.098 0.000 1.259 947 S HN -0.050 nan 8.310 nan 0.000 0.564 948 V N 1.052 120.990 119.914 0.040 0.000 2.686 948 V HA 0.609 4.729 4.120 -0.000 0.000 0.306 948 V C -0.818 175.115 176.094 -0.268 0.000 1.065 948 V CA -0.621 61.614 62.300 -0.108 0.000 0.894 948 V CB 1.967 33.726 31.823 -0.106 0.000 1.004 948 V HN 0.870 nan 8.190 nan 0.000 0.424 949 K N 2.290 122.466 120.400 -0.373 0.000 2.203 949 K HA 0.721 5.041 4.320 -0.000 0.000 0.251 949 K C -0.121 176.149 176.600 -0.551 0.000 0.944 949 K CA -0.430 55.555 56.287 -0.503 0.000 0.829 949 K CB 2.093 34.320 32.500 -0.454 0.000 1.125 949 K HN 0.884 nan 8.250 nan 0.000 0.430 950 G N 4.267 112.768 108.800 -0.499 0.000 2.788 950 G HA2 0.320 4.280 3.960 -0.000 0.000 0.327 950 G HA3 0.320 4.280 3.960 -0.000 0.000 0.327 950 G C -0.294 174.514 174.900 -0.153 0.000 1.249 950 G CA -0.593 44.288 45.100 -0.366 0.000 1.063 950 G HN 0.518 nan 8.290 nan 0.000 0.497 951 L N 2.800 123.944 121.223 -0.131 0.000 2.654 951 L HA 0.221 4.561 4.340 -0.000 0.000 0.271 951 L C 1.408 178.282 176.870 0.006 0.000 1.169 951 L CA -0.086 54.720 54.840 -0.055 0.000 0.947 951 L CB 0.233 42.265 42.059 -0.045 0.000 1.232 951 L HN 0.514 nan 8.230 nan 0.000 0.486 952 G N 2.239 111.056 108.800 0.028 0.000 2.535 952 G HA2 0.224 4.184 3.960 -0.000 0.000 0.303 952 G HA3 0.224 4.184 3.960 -0.000 0.000 0.303 952 G C 0.508 175.399 174.900 -0.014 0.000 1.237 952 G CA -0.528 44.585 45.100 0.022 0.000 0.986 952 G HN 0.609 nan 8.290 nan 0.000 0.494 953 K N -1.488 118.862 120.400 -0.083 0.000 2.432 953 K HA 0.164 4.484 4.320 -0.000 0.000 0.196 953 K C 0.468 177.040 176.600 -0.047 0.000 1.038 953 K CA 0.667 56.910 56.287 -0.074 0.000 0.986 953 K CB 0.059 32.490 32.500 -0.115 0.000 0.782 953 K HN 0.400 nan 8.250 nan 0.000 0.485 954 T N -1.171 113.368 114.554 -0.025 0.000 2.900 954 T HA 0.413 4.763 4.350 -0.000 0.000 0.303 954 T C -1.372 173.421 174.700 0.155 0.000 1.142 954 T CA -0.786 61.359 62.100 0.074 0.000 1.007 954 T CB 1.980 70.928 68.868 0.134 0.000 1.156 954 T HN 0.018 nan 8.240 nan 0.000 0.490 955 T N 1.729 116.371 114.554 0.147 0.000 2.885 955 T HA 0.523 4.872 4.350 -0.000 0.000 0.322 955 T C -3.128 171.659 174.700 0.145 0.000 1.387 955 T CA -1.584 60.613 62.100 0.162 0.000 1.041 955 T CB 1.542 70.488 68.868 0.130 0.000 1.287 955 T HN 0.203 nan 8.240 nan 0.000 0.491 956 P HA 0.101 nan 4.420 nan 0.000 0.257 956 P C -0.445 176.928 177.300 0.120 0.000 1.189 956 P CA 0.048 63.238 63.100 0.149 0.000 0.780 956 P CB 0.107 31.919 31.700 0.186 0.000 0.772 957 D N 6.598 127.057 120.400 0.098 0.000 2.661 957 D HA -0.097 4.543 4.640 -0.000 0.000 0.244 957 D C -0.793 175.552 176.300 0.076 0.000 1.196 957 D CA -0.843 53.204 54.000 0.078 0.000 0.881 957 D CB 0.664 41.503 40.800 0.065 0.000 1.141 957 D HN 0.284 nan 8.370 nan 0.000 0.530 958 P HA -0.130 nan 4.420 nan 0.000 0.218 958 P C 1.255 178.586 177.300 0.051 0.000 1.149 958 P CA 0.612 63.751 63.100 0.065 0.000 0.817 958 P CB 0.246 31.982 31.700 0.060 0.000 0.785 959 S N -0.156 115.572 115.700 0.046 0.000 2.420 959 S HA -0.000 4.470 4.470 -0.000 0.000 0.237 959 S C 1.284 175.906 174.600 0.036 0.000 1.023 959 S CA 1.229 59.451 58.200 0.037 0.000 0.991 959 S CB -0.480 62.740 63.200 0.034 0.000 0.792 959 S HN 0.362 nan 8.310 nan 0.000 0.488 960 A N 1.986 124.832 122.820 0.043 0.000 2.381 960 A HA 0.684 5.004 4.320 -0.000 0.000 0.299 960 A C -0.842 176.770 177.584 0.048 0.000 1.049 960 A CA -0.954 51.107 52.037 0.040 0.000 0.715 960 A CB 0.947 19.971 19.000 0.040 0.000 1.222 960 A HN 0.409 nan 8.150 nan 0.000 0.428 961 N N 1.589 120.311 118.700 0.037 0.000 4.430 961 N HA 0.233 4.973 4.740 -0.000 0.000 0.181 961 N C -0.623 174.893 175.510 0.009 0.000 1.061 961 N CA -0.770 52.299 53.050 0.032 0.000 1.089 961 N CB 0.021 38.536 38.487 0.046 0.000 1.586 961 N HN 0.321 nan 8.380 nan 0.000 0.881 962 I N 0.568 121.133 120.570 -0.007 0.000 3.194 962 I HA 0.483 4.653 4.170 -0.000 0.000 0.195 962 I C 1.192 177.289 176.117 -0.033 0.000 1.367 962 I CA 0.285 61.572 61.300 -0.021 0.000 0.832 962 I CB -0.603 37.376 38.000 -0.035 0.000 1.698 962 I HN 1.054 nan 8.210 nan 0.000 0.987 963 S N 0.046 115.723 115.700 -0.038 0.000 2.653 963 S HA 0.629 5.099 4.470 -0.000 0.000 0.264 963 S C -1.180 173.403 174.600 -0.029 0.000 1.070 963 S CA -0.933 57.244 58.200 -0.039 0.000 0.885 963 S CB 1.412 64.599 63.200 -0.021 0.000 1.157 963 S HN 1.153 nan 8.310 nan 0.000 0.479 964 L N 0.743 121.952 121.223 -0.022 0.000 3.584 964 L HA 0.251 4.591 4.340 -0.000 0.000 0.200 964 L C -0.470 176.394 176.870 -0.009 0.000 1.016 964 L CA 0.909 55.741 54.840 -0.013 0.000 1.065 964 L CB 0.407 42.459 42.059 -0.011 0.000 1.386 964 L HN 1.382 nan 8.230 nan 0.000 0.394 965 D N 1.320 121.719 120.400 -0.002 0.000 3.067 965 D HA -0.122 4.518 4.640 -0.000 0.000 0.216 965 D C 1.094 177.394 176.300 -0.000 0.000 1.162 965 D CA 3.381 57.383 54.000 0.002 0.000 0.960 965 D CB -0.874 39.931 40.800 0.008 0.000 1.129 965 D HN 2.004 nan 8.370 nan 0.000 0.408 966 G N -1.904 106.894 108.800 -0.003 0.000 2.611 966 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.208 966 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.208 966 G C 0.649 175.545 174.900 -0.006 0.000 1.201 966 G CA 1.021 46.120 45.100 -0.001 0.000 0.739 966 G HN 1.492 nan 8.290 nan 0.000 0.528 967 V N 0.326 120.231 119.914 -0.015 0.000 3.332 967 V HA 0.551 4.671 4.120 -0.000 0.000 0.305 967 V C 0.153 176.216 176.094 -0.053 0.000 1.114 967 V CA 0.859 63.137 62.300 -0.037 0.000 1.194 967 V CB 1.361 33.148 31.823 -0.058 0.000 1.027 967 V HN 0.643 nan 8.190 nan 0.000 0.492 968 D N 0.169 120.523 120.400 -0.076 0.000 2.527 968 D HA 0.708 5.348 4.640 -0.000 0.000 0.233 968 D C -1.011 175.205 176.300 -0.141 0.000 1.063 968 D CA -0.219 53.735 54.000 -0.077 0.000 0.880 968 D CB 2.247 43.026 40.800 -0.034 0.000 1.457 968 D HN 0.991 nan 8.370 nan 0.000 0.475 969 V N 0.673 120.500 119.914 -0.144 0.000 2.488 969 V HA 0.573 4.692 4.120 -0.000 0.000 0.293 969 V C -2.702 173.349 176.094 -0.072 0.000 1.027 969 V CA -2.016 60.137 62.300 -0.245 0.000 0.862 969 V CB 1.746 33.308 31.823 -0.435 0.000 1.008 969 V HN 0.396 nan 8.190 nan 0.000 0.428 970 P HA 0.273 nan 4.420 nan 0.000 0.226 970 P C 0.004 177.464 177.300 0.267 0.000 1.783 970 P CA -0.061 63.141 63.100 0.169 0.000 0.980 970 P CB -0.288 31.537 31.700 0.208 0.000 1.967 971 L N -0.999 120.346 121.223 0.203 0.000 3.064 971 L HA 0.592 4.932 4.340 -0.000 0.000 0.233 971 L C 0.601 177.565 176.870 0.156 0.000 1.333 971 L CA -0.534 54.458 54.840 0.252 0.000 1.140 971 L CB -0.369 41.833 42.059 0.239 0.000 1.519 971 L HN -0.065 nan 8.230 nan 0.000 0.493 972 G N -1.208 107.674 108.800 0.136 0.000 2.416 972 G HA2 0.385 4.345 3.960 -0.000 0.000 0.329 972 G HA3 0.385 4.345 3.960 -0.000 0.000 0.329 972 G C -0.385 174.572 174.900 0.095 0.000 1.173 972 G CA -0.605 44.554 45.100 0.098 0.000 0.929 972 G HN 0.137 nan 8.290 nan 0.000 0.475 973 T N 1.208 115.806 114.554 0.073 0.000 2.576 973 T HA 0.181 4.531 4.350 -0.000 0.000 0.251 973 T C 1.329 176.071 174.700 0.071 0.000 1.050 973 T CA 0.496 62.633 62.100 0.063 0.000 1.286 973 T CB -0.978 67.917 68.868 0.045 0.000 1.028 973 T HN 0.946 nan 8.240 nan 0.000 0.509 974 G N 5.570 114.419 108.800 0.082 0.000 2.138 974 G HA2 0.338 4.298 3.960 -0.000 0.000 0.256 974 G HA3 0.338 4.298 3.960 -0.000 0.000 0.256 974 G C -0.019 174.932 174.900 0.085 0.000 1.141 974 G CA -0.443 44.714 45.100 0.096 0.000 0.967 974 G HN 0.797 nan 8.290 nan 0.000 0.435 975 I N 1.506 122.124 120.570 0.080 0.000 3.449 975 I HA 0.615 4.785 4.170 -0.000 0.000 0.294 975 I C 0.587 176.743 176.117 0.066 0.000 1.163 975 I CA -1.151 60.188 61.300 0.064 0.000 1.010 975 I CB 2.098 40.129 38.000 0.051 0.000 1.307 975 I HN 0.363 nan 8.210 nan 0.000 0.518 976 S N 1.445 117.174 115.700 0.048 0.000 2.465 976 S HA 0.454 4.924 4.470 -0.000 0.000 0.279 976 S C -0.078 174.543 174.600 0.035 0.000 1.201 976 S CA -0.371 57.852 58.200 0.038 0.000 1.053 976 S CB -0.301 62.914 63.200 0.025 0.000 0.953 976 S HN 0.678 nan 8.310 nan 0.000 0.488 977 S N 4.041 119.762 115.700 0.036 0.000 2.641 977 S HA 0.440 4.909 4.470 -0.000 0.000 0.261 977 S C 1.482 176.095 174.600 0.022 0.000 1.257 977 S CA -0.258 57.962 58.200 0.033 0.000 0.983 977 S CB 0.383 63.604 63.200 0.035 0.000 0.990 977 S HN 0.827 nan 8.310 nan 0.000 0.572 978 G N -0.442 108.370 108.800 0.021 0.000 2.430 978 G HA2 0.098 4.058 3.960 -0.000 0.000 0.216 978 G HA3 0.098 4.058 3.960 -0.000 0.000 0.216 978 G C 0.306 175.215 174.900 0.014 0.000 1.146 978 G CA 0.135 45.245 45.100 0.016 0.000 0.793 978 G HN 0.668 nan 8.290 nan 0.000 0.537 979 V N 3.021 122.943 119.914 0.015 0.000 2.539 979 V HA 0.017 4.137 4.120 -0.000 0.000 0.300 979 V C 0.704 176.804 176.094 0.010 0.000 1.019 979 V CA 0.857 63.166 62.300 0.015 0.000 1.160 979 V CB 0.289 32.121 31.823 0.016 0.000 0.901 979 V HN 0.700 nan 8.190 nan 0.000 0.481 980 N N 3.211 121.917 118.700 0.011 0.000 2.240 980 N HA 0.021 4.761 4.740 -0.000 0.000 0.240 980 N C 0.128 175.642 175.510 0.007 0.000 1.277 980 N CA 0.042 53.096 53.050 0.005 0.000 0.873 980 N CB 0.724 39.213 38.487 0.003 0.000 1.222 980 N HN 0.798 nan 8.380 nan 0.000 0.507 981 D N -0.321 120.088 120.400 0.015 0.000 2.623 981 D HA 0.060 4.700 4.640 -0.000 0.000 0.252 981 D C -0.262 176.060 176.300 0.037 0.000 1.294 981 D CA -0.180 53.828 54.000 0.013 0.000 0.824 981 D CB 0.241 41.042 40.800 0.002 0.000 1.070 981 D HN 0.006 nan 8.370 nan 0.000 0.487 982 T N -0.480 114.101 114.554 0.045 0.000 2.927 982 T HA 0.340 4.690 4.350 -0.000 0.000 0.281 982 T C 1.378 176.114 174.700 0.061 0.000 0.998 982 T CA 0.182 62.327 62.100 0.076 0.000 1.019 982 T CB 1.697 70.601 68.868 0.061 0.000 1.061 982 T HN 0.066 nan 8.240 nan 0.000 0.518 983 S N 2.793 118.546 115.700 0.088 0.000 2.441 983 S HA 0.261 4.731 4.470 -0.000 0.000 0.224 983 S C 0.942 175.579 174.600 0.061 0.000 1.043 983 S CA -0.224 58.017 58.200 0.069 0.000 0.948 983 S CB -0.516 62.733 63.200 0.081 0.000 0.810 983 S HN 0.613 nan 8.310 nan 0.000 0.504 984 L N 0.986 122.262 121.223 0.087 0.000 2.473 984 L HA 0.273 4.613 4.340 -0.000 0.000 0.268 984 L C 1.214 178.074 176.870 -0.017 0.000 1.215 984 L CA -0.347 54.544 54.840 0.085 0.000 0.823 984 L CB 0.467 42.619 42.059 0.155 0.000 1.099 984 L HN 0.199 nan 8.230 nan 0.000 0.483 985 L N 0.949 122.114 121.223 -0.097 0.000 2.515 985 L HA 0.239 4.579 4.340 -0.000 0.000 0.223 985 L C -0.539 175.854 176.870 -0.796 0.000 1.079 985 L CA 0.685 55.265 54.840 -0.433 0.000 0.857 985 L CB 0.270 42.035 42.059 -0.489 0.000 1.050 985 L HN 0.374 nan 8.230 nan 0.000 0.476 986 Y N -1.683 118.688 120.300 0.118 0.000 2.615 986 Y HA 0.391 4.941 4.550 -0.000 0.000 0.341 986 Y C 0.181 176.172 175.900 0.152 0.000 1.089 986 Y CA -1.799 56.375 58.100 0.124 0.000 1.049 986 Y CB 0.542 39.081 38.460 0.130 0.000 1.296 986 Y HN -0.224 nan 8.280 nan 0.000 0.470 987 N N 1.354 120.250 118.700 0.326 0.000 2.371 987 N HA 0.210 4.950 4.740 -0.000 0.000 0.243 987 N C -0.959 174.731 175.510 0.300 0.000 1.287 987 N CA 0.080 53.266 53.050 0.226 0.000 0.911 987 N CB 0.544 39.159 38.487 0.213 0.000 1.142 987 N HN 0.662 nan 8.380 nan 0.000 0.451 988 E N -0.126 120.164 120.200 0.150 0.000 2.366 988 E HA 0.348 4.698 4.350 -0.000 0.000 0.278 988 E C -1.488 175.124 176.600 0.020 0.000 0.923 988 E CA -0.513 56.043 56.400 0.260 0.000 0.761 988 E CB 1.566 31.445 29.700 0.299 0.000 1.231 988 E HN 0.375 nan 8.360 nan 0.000 0.443 989 Y N 1.082 121.422 120.300 0.066 0.000 2.373 989 Y HA 0.530 5.080 4.550 -0.000 0.000 0.336 989 Y C -0.677 175.177 175.900 -0.076 0.000 0.979 989 Y CA -0.840 57.250 58.100 -0.017 0.000 1.080 989 Y CB 1.214 39.683 38.460 0.015 0.000 1.190 989 Y HN 0.323 nan 8.280 nan 0.000 0.446 990 I N 4.101 124.636 120.570 -0.058 0.000 2.468 990 I HA 0.493 4.663 4.170 -0.000 0.000 0.285 990 I C -0.570 175.533 176.117 -0.023 0.000 1.039 990 I CA -0.782 60.373 61.300 -0.242 0.000 1.074 990 I CB 1.832 39.456 38.000 -0.628 0.000 1.228 990 I HN 0.396 nan 8.210 nan 0.000 0.436 991 V N 3.421 123.311 119.914 -0.040 0.000 2.850 991 V HA 0.552 4.672 4.120 -0.000 0.000 0.315 991 V C -0.797 175.342 176.094 0.075 0.000 1.064 991 V CA -0.229 62.163 62.300 0.153 0.000 0.979 991 V CB 1.761 33.605 31.823 0.033 0.000 1.039 991 V HN 0.595 nan 8.190 nan 0.000 0.452 992 Y N 0.782 121.070 120.300 -0.019 0.000 2.713 992 Y HA 0.566 5.116 4.550 -0.000 0.000 0.269 992 Y C 0.265 176.150 175.900 -0.024 0.000 1.106 992 Y CA -1.005 57.086 58.100 -0.016 0.000 1.174 992 Y CB 0.229 38.695 38.460 0.011 0.000 1.186 992 Y HN 0.809 nan 8.280 nan 0.000 0.555 993 D N 0.689 121.120 120.400 0.051 0.000 2.478 993 D HA 0.182 4.822 4.640 -0.000 0.000 0.240 993 D C 0.948 177.145 176.300 -0.171 0.000 1.364 993 D CA -0.082 53.889 54.000 -0.048 0.000 0.987 993 D CB 1.188 41.955 40.800 -0.056 0.000 1.328 993 D HN -0.042 nan 8.370 nan 0.000 0.584 994 I N 2.371 122.869 120.570 -0.119 0.000 2.181 994 I HA -0.277 3.893 4.170 -0.000 0.000 0.247 994 I C 2.177 178.176 176.117 -0.197 0.000 1.081 994 I CA 1.342 62.566 61.300 -0.127 0.000 1.340 994 I CB -1.403 36.551 38.000 -0.077 0.000 1.036 994 I HN 0.450 nan 8.210 nan 0.000 0.417 995 A N -0.200 122.462 122.820 -0.263 0.000 2.258 995 A HA -0.109 4.211 4.320 -0.000 0.000 0.206 995 A C 1.771 178.901 177.584 -0.756 0.000 1.222 995 A CA 0.357 52.194 52.037 -0.333 0.000 0.822 995 A CB -0.759 18.131 19.000 -0.184 0.000 0.804 995 A HN 0.593 nan 8.150 nan 0.000 0.483 996 Q N -0.234 119.136 119.800 -0.718 0.000 2.182 996 Q HA 0.494 4.834 4.340 -0.000 0.000 0.270 996 Q C -0.912 174.937 176.000 -0.252 0.000 0.861 996 Q CA 0.032 55.435 55.803 -0.667 0.000 1.098 996 Q CB 0.494 28.867 28.738 -0.608 0.000 1.188 996 Q HN 0.296 nan 8.270 nan 0.000 0.464 997 V N 0.270 119.982 119.914 -0.336 0.000 3.108 997 V HA 0.543 4.663 4.120 -0.000 0.000 0.287 997 V C -2.203 173.510 176.094 -0.636 0.000 1.436 997 V CA -0.702 61.245 62.300 -0.588 0.000 1.001 997 V CB 2.599 34.245 31.823 -0.296 0.000 1.141 997 V HN 0.441 nan 8.190 nan 0.000 0.443 998 N N 3.443 121.683 118.700 -0.766 0.000 2.369 998 N HA 0.616 5.355 4.740 -0.000 0.000 0.287 998 N C -1.522 173.816 175.510 -0.287 0.000 1.067 998 N CA -0.598 52.192 53.050 -0.434 0.000 0.888 998 N CB 1.824 40.081 38.487 -0.383 0.000 1.616 998 N HN 0.743 nan 8.380 nan 0.000 0.482 999 L N 3.128 124.264 121.223 -0.145 0.000 2.331 999 L HA 0.410 4.750 4.340 -0.000 0.000 0.278 999 L C 1.120 177.906 176.870 -0.139 0.000 1.106 999 L CA -0.510 54.276 54.840 -0.089 0.000 0.824 999 L CB 0.916 42.971 42.059 -0.005 0.000 1.142 999 L HN 0.534 nan 8.230 nan 0.000 0.443 1000 K N 2.049 122.307 120.400 -0.236 0.000 2.273 1000 K HA 0.229 4.549 4.320 -0.000 0.000 0.206 1000 K C -0.339 175.920 176.600 -0.569 0.000 1.072 1000 K CA 0.872 56.846 56.287 -0.523 0.000 0.953 1000 K CB 0.378 32.367 32.500 -0.851 0.000 1.043 1000 K HN 0.297 nan 8.250 nan 0.000 0.477 1001 Y N -0.280 120.058 120.300 0.063 0.000 2.536 1001 Y HA 0.515 5.065 4.550 -0.000 0.000 0.347 1001 Y C -0.476 175.501 175.900 0.128 0.000 1.000 1001 Y CA -1.356 56.794 58.100 0.084 0.000 1.051 1001 Y CB 1.655 40.143 38.460 0.047 0.000 1.259 1001 Y HN -0.182 nan 8.280 nan 0.000 0.468 1002 L N 3.871 125.286 121.223 0.319 0.000 2.454 1002 L HA 0.443 4.783 4.340 -0.000 0.000 0.258 1002 L C -1.268 175.712 176.870 0.183 0.000 1.025 1002 L CA -0.552 54.455 54.840 0.280 0.000 0.901 1002 L CB 0.122 42.365 42.059 0.307 0.000 1.210 1002 L HN 0.573 nan 8.230 nan 0.000 0.457 1003 L N 3.988 125.304 121.223 0.155 0.000 2.440 1003 L HA 0.424 4.764 4.340 -0.000 0.000 0.184 1003 L C 0.188 177.056 176.870 -0.005 0.000 1.111 1003 L CA 0.284 55.145 54.840 0.036 0.000 0.910 1003 L CB -0.049 42.081 42.059 0.119 0.000 1.455 1003 L HN 0.437 nan 8.230 nan 0.000 0.523 1004 K N 0.055 120.430 120.400 -0.042 0.000 2.661 1004 K HA 0.392 4.712 4.320 -0.000 0.000 0.288 1004 K C -2.346 174.216 176.600 -0.063 0.000 1.133 1004 K CA -0.322 55.938 56.287 -0.045 0.000 1.061 1004 K CB 0.189 32.679 32.500 -0.016 0.000 1.400 1004 K HN 0.435 nan 8.250 nan 0.000 0.427 1005 L N 0.729 121.905 121.223 -0.078 0.000 2.630 1005 L HA 0.683 5.023 4.340 -0.000 0.000 0.258 1005 L C -0.202 176.590 176.870 -0.130 0.000 1.072 1005 L CA -0.960 53.804 54.840 -0.128 0.000 0.885 1005 L CB 0.138 42.076 42.059 -0.202 0.000 1.502 1005 L HN 0.579 nan 8.230 nan 0.000 0.406 1006 K N -0.847 119.478 120.400 -0.124 0.000 2.090 1006 K HA 0.565 4.884 4.320 -0.000 0.000 0.250 1006 K C -0.871 175.595 176.600 -0.223 0.000 1.004 1006 K CA -0.180 56.099 56.287 -0.013 0.000 0.919 1006 K CB 0.834 33.345 32.500 0.019 0.000 1.045 1006 K HN 0.503 nan 8.250 nan 0.000 0.471 1007 F N 0.591 120.404 119.950 -0.229 0.000 2.683 1007 F HA 0.110 4.637 4.527 -0.000 0.000 0.306 1007 F C -0.110 175.373 175.800 -0.529 0.000 1.102 1007 F CA -1.109 56.579 58.000 -0.519 0.000 1.244 1007 F CB -0.240 38.165 39.000 -0.992 0.000 1.029 1007 F HN 0.603 nan 8.300 nan 0.000 0.545 1008 N N 1.876 120.565 118.700 -0.019 0.000 1.857 1008 N HA -0.278 4.462 4.740 -0.000 0.000 0.282 1008 N C -0.057 175.510 175.510 0.095 0.000 1.312 1008 N CA 0.531 53.633 53.050 0.088 0.000 0.994 1008 N CB -0.874 37.644 38.487 0.052 0.000 1.369 1008 N HN 0.122 nan 8.380 nan 0.000 0.479 1009 F N 1.224 121.252 119.950 0.131 0.000 2.185 1009 F HA 0.121 4.648 4.527 -0.000 0.000 0.272 1009 F C 1.671 177.530 175.800 0.097 0.000 1.200 1009 F CA 0.109 58.200 58.000 0.152 0.000 1.257 1009 F CB 0.172 39.234 39.000 0.104 0.000 1.570 1009 F HN 0.201 nan 8.300 nan 0.000 0.493 1010 K N 0.474 121.076 120.400 0.336 0.000 2.954 1010 K HA 0.256 4.576 4.320 -0.000 0.000 0.171 1010 K C -0.501 176.178 176.600 0.131 0.000 1.079 1010 K CA -0.254 56.137 56.287 0.174 0.000 0.908 1010 K CB -0.008 32.569 32.500 0.128 0.000 1.142 1010 K HN 0.464 nan 8.250 nan 0.000 0.613 1011 T N 0.000 114.619 114.554 0.108 0.000 3.816 1011 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1011 T CA 0.000 62.125 62.100 0.042 0.000 1.349 1011 T CB 0.000 68.878 68.868 0.016 0.000 0.612 1011 T HN 0.000 nan 8.240 nan 0.000 0.658