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_A 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 0.000 176.591 176.600 -0.015 0.000 0.988 662 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 662 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 663 S N 0.668 116.357 115.700 -0.018 0.000 2.562 663 S HA 0.269 4.736 4.470 -0.004 0.000 0.275 663 S C 0.509 175.085 174.600 -0.040 0.000 1.281 663 S CA -0.055 58.126 58.200 -0.032 0.000 1.045 663 S CB 0.751 63.930 63.200 -0.034 0.000 0.962 663 S HN 0.482 nan 8.310 nan 0.000 0.503 664 K N 3.706 124.073 120.400 -0.056 0.000 2.374 664 K HA 0.260 4.578 4.320 -0.004 0.000 0.196 664 K C -0.050 176.502 176.600 -0.080 0.000 1.023 664 K CA -0.020 56.234 56.287 -0.055 0.000 1.103 664 K CB 0.022 32.493 32.500 -0.048 0.000 0.848 664 K HN 0.625 nan 8.250 nan 0.000 0.528 665 L N 2.381 123.535 121.223 -0.115 0.000 2.418 665 L HA 0.247 4.585 4.340 -0.004 0.000 0.265 665 L C -2.173 174.650 176.870 -0.078 0.000 1.143 665 L CA -2.204 52.545 54.840 -0.152 0.000 0.809 665 L CB 0.295 42.201 42.059 -0.254 0.000 1.124 665 L HN -0.094 nan 8.230 nan 0.000 0.456 666 P HA 0.008 nan 4.420 nan 0.000 0.268 666 P C 0.260 177.566 177.300 0.011 0.000 1.204 666 P CA -0.192 62.906 63.100 -0.003 0.000 0.768 666 P CB 0.635 32.352 31.700 0.028 0.000 0.842 667 K N 5.411 125.823 120.400 0.021 0.000 2.097 667 K HA -0.226 4.092 4.320 -0.004 0.000 0.214 667 K C -0.986 175.650 176.600 0.060 0.000 1.052 667 K CA 2.377 58.683 56.287 0.032 0.000 0.932 667 K CB -1.511 31.008 32.500 0.032 0.000 0.716 667 K HN 0.352 nan 8.250 nan 0.000 0.455 668 P HA -0.177 nan 4.420 nan 0.000 0.216 668 P C 1.400 178.807 177.300 0.178 0.000 1.153 668 P CA 1.279 64.491 63.100 0.186 0.000 0.858 668 P CB 0.054 31.906 31.700 0.254 0.000 0.789 669 V N -0.337 119.624 119.914 0.078 0.000 2.307 669 V HA -0.277 3.841 4.120 -0.004 0.000 0.245 669 V C 2.497 178.564 176.094 -0.045 0.000 1.045 669 V CA 1.781 64.022 62.300 -0.097 0.000 1.024 669 V CB -1.368 30.387 31.823 -0.114 0.000 0.651 669 V HN 0.167 nan 8.190 nan 0.000 0.449 670 Q N -0.281 119.514 119.800 -0.009 0.000 2.152 670 Q HA -0.288 4.049 4.340 -0.004 0.000 0.206 670 Q C 2.001 178.024 176.000 0.038 0.000 0.985 670 Q CA 1.997 57.807 55.803 0.013 0.000 0.863 670 Q CB -0.295 28.449 28.738 0.009 0.000 0.904 670 Q HN 0.655 nan 8.270 nan 0.000 0.422 671 D N 0.348 120.777 120.400 0.048 0.000 2.117 671 D HA -0.131 4.507 4.640 -0.004 0.000 0.198 671 D C 1.897 178.229 176.300 0.053 0.000 0.982 671 D CA 0.923 54.960 54.000 0.061 0.000 0.828 671 D CB -0.187 40.663 40.800 0.083 0.000 0.967 671 D HN 0.242 nan 8.370 nan 0.000 0.464 672 L N -0.731 120.505 121.223 0.022 0.000 2.093 672 L HA -0.056 4.281 4.340 -0.004 0.000 0.208 672 L C 1.902 178.766 176.870 -0.010 0.000 1.085 672 L CA 1.325 56.150 54.840 -0.025 0.000 0.755 672 L CB -0.992 40.963 42.059 -0.172 0.000 0.904 672 L HN -0.081 nan 8.230 nan 0.000 0.435 673 I N 1.572 122.163 120.570 0.035 0.000 2.127 673 I HA -0.276 3.892 4.170 -0.004 0.000 0.241 673 I C 2.702 178.952 176.117 0.223 0.000 1.075 673 I CA 2.230 63.618 61.300 0.146 0.000 1.334 673 I CB -1.340 36.786 38.000 0.210 0.000 1.040 673 I HN 0.581 nan 8.210 nan 0.000 0.405 674 K N 1.113 121.612 120.400 0.166 0.000 2.057 674 K HA -0.216 4.101 4.320 -0.004 0.000 0.207 674 K C 2.228 178.913 176.600 0.143 0.000 1.049 674 K CA 1.633 58.019 56.287 0.166 0.000 0.931 674 K CB -0.601 31.959 32.500 0.101 0.000 0.714 674 K HN 0.235 nan 8.250 nan 0.000 0.440 675 M N 2.263 121.913 119.600 0.085 0.000 2.065 675 M HA -0.108 4.369 4.480 -0.004 0.000 0.259 675 M C 1.976 178.299 176.300 0.037 0.000 1.069 675 M CA 1.857 57.190 55.300 0.055 0.000 1.110 675 M CB -0.251 32.368 32.600 0.032 0.000 1.328 675 M HN 0.375 nan 8.290 nan 0.000 0.405 676 I N -2.707 117.849 120.570 -0.024 0.000 3.616 676 I HA -0.003 4.165 4.170 -0.004 0.000 0.306 676 I C -0.191 175.768 176.117 -0.265 0.000 1.232 676 I CA 0.369 61.590 61.300 -0.131 0.000 1.182 676 I CB -0.488 37.388 38.000 -0.207 0.000 1.007 676 I HN 0.207 nan 8.210 nan 0.000 0.479 677 F N 0.418 120.404 119.950 0.060 0.000 2.960 677 F HA 0.287 4.811 4.527 -0.004 0.000 0.345 677 F C 0.439 176.275 175.800 0.060 0.000 1.147 677 F CA -1.053 56.983 58.000 0.060 0.000 1.099 677 F CB 0.114 39.141 39.000 0.045 0.000 1.219 677 F HN 0.047 nan 8.300 nan 0.000 0.525 678 D N 1.299 121.826 120.400 0.212 0.000 2.346 678 D HA 0.049 4.687 4.640 -0.004 0.000 0.267 678 D C 1.319 177.701 176.300 0.137 0.000 1.320 678 D CA 0.489 54.576 54.000 0.145 0.000 0.951 678 D CB 1.158 42.014 40.800 0.094 0.000 1.079 678 D HN 0.029 nan 8.370 nan 0.000 0.509 679 V N 3.945 123.949 119.914 0.149 0.000 3.026 679 V HA -0.179 3.939 4.120 -0.004 0.000 0.265 679 V C 2.171 178.314 176.094 0.081 0.000 1.121 679 V CA 1.555 63.944 62.300 0.147 0.000 1.142 679 V CB -0.525 31.405 31.823 0.178 0.000 0.730 679 V HN 0.629 nan 8.190 nan 0.000 0.503 680 E N 0.837 121.075 120.200 0.062 0.000 2.060 680 E HA -0.145 4.203 4.350 -0.004 0.000 0.189 680 E C 2.324 178.935 176.600 0.019 0.000 0.974 680 E CA 1.181 57.599 56.400 0.031 0.000 0.808 680 E CB -0.042 29.674 29.700 0.026 0.000 0.768 680 E HN 0.721 nan 8.360 nan 0.000 0.453 681 S N 0.198 115.916 115.700 0.029 0.000 2.469 681 S HA -0.121 4.347 4.470 -0.004 0.000 0.238 681 S C 1.947 176.555 174.600 0.014 0.000 0.998 681 S CA 0.717 58.926 58.200 0.016 0.000 0.957 681 S CB -0.196 63.020 63.200 0.025 0.000 0.764 681 S HN 0.228 nan 8.310 nan 0.000 0.514 682 M N 1.365 120.984 119.600 0.031 0.000 2.098 682 M HA -0.007 4.470 4.480 -0.004 0.000 0.262 682 M C 2.348 178.642 176.300 -0.010 0.000 1.072 682 M CA 1.454 56.769 55.300 0.026 0.000 1.133 682 M CB -0.362 32.268 32.600 0.049 0.000 1.344 682 M HN 0.258 nan 8.290 nan 0.000 0.414 683 K N 0.008 120.395 120.400 -0.022 0.000 2.103 683 K HA -0.165 4.153 4.320 -0.004 0.000 0.207 683 K C 2.091 178.661 176.600 -0.052 0.000 1.048 683 K CA 0.930 57.190 56.287 -0.044 0.000 0.930 683 K CB -0.208 32.267 32.500 -0.041 0.000 0.716 683 K HN 0.031 nan 8.250 nan 0.000 0.444 684 K N 1.182 121.554 120.400 -0.046 0.000 2.152 684 K HA -0.120 4.198 4.320 -0.004 0.000 0.206 684 K C 1.923 178.460 176.600 -0.104 0.000 1.048 684 K CA 1.565 57.811 56.287 -0.068 0.000 0.933 684 K CB -0.319 32.148 32.500 -0.056 0.000 0.721 684 K HN 0.178 nan 8.250 nan 0.000 0.447 685 A N 1.228 123.997 122.820 -0.086 0.000 1.858 685 A HA -0.165 4.153 4.320 -0.004 0.000 0.216 685 A C 2.203 179.716 177.584 -0.117 0.000 1.190 685 A CA 1.946 53.910 52.037 -0.122 0.000 0.617 685 A CB -0.439 18.555 19.000 -0.010 0.000 0.827 685 A HN 0.254 nan 8.150 nan 0.000 0.443 686 M N -0.190 119.400 119.600 -0.017 0.000 2.108 686 M HA -0.154 4.324 4.480 -0.004 0.000 0.257 686 M C 2.116 178.390 176.300 -0.044 0.000 1.071 686 M CA 1.513 56.821 55.300 0.013 0.000 1.093 686 M CB -1.371 31.201 32.600 -0.048 0.000 1.345 686 M HN 0.240 nan 8.290 nan 0.000 0.403 687 V N -0.124 119.733 119.914 -0.095 0.000 2.548 687 V HA -0.169 3.949 4.120 -0.004 0.000 0.249 687 V C 2.242 178.253 176.094 -0.137 0.000 1.055 687 V CA 1.556 63.791 62.300 -0.108 0.000 1.065 687 V CB -0.769 30.997 31.823 -0.094 0.000 0.681 687 V HN 0.358 nan 8.190 nan 0.000 0.462 688 E N -0.013 120.044 120.200 -0.238 0.000 2.209 688 E HA -0.193 4.155 4.350 -0.004 0.000 0.196 688 E C 1.364 177.769 176.600 -0.326 0.000 0.993 688 E CA 1.406 57.596 56.400 -0.350 0.000 0.819 688 E CB -0.145 29.210 29.700 -0.576 0.000 0.745 688 E HN 0.780 nan 8.360 nan 0.000 0.477 689 Y N 0.043 120.316 120.300 -0.044 0.000 2.524 689 Y HA 0.264 4.812 4.550 -0.004 0.000 0.266 689 Y C 0.152 176.015 175.900 -0.062 0.000 1.180 689 Y CA 0.181 58.272 58.100 -0.015 0.000 1.244 689 Y CB -0.033 38.409 38.460 -0.030 0.000 1.125 689 Y HN -0.005 nan 8.280 nan 0.000 0.524 690 E N -0.944 119.251 120.200 -0.009 0.000 3.496 690 E HA -0.258 4.089 4.350 -0.004 0.000 0.300 690 E C -0.143 176.260 176.600 -0.329 0.000 0.877 690 E CA 0.468 56.787 56.400 -0.134 0.000 1.050 690 E CB -1.744 27.895 29.700 -0.102 0.000 1.532 690 E HN 0.439 nan 8.360 nan 0.000 0.447 691 I N 1.895 122.264 120.570 -0.336 0.000 2.683 691 I HA -0.061 4.107 4.170 -0.004 0.000 0.286 691 I C 0.814 176.769 176.117 -0.272 0.000 1.175 691 I CA 0.401 61.435 61.300 -0.442 0.000 1.429 691 I CB 0.166 37.999 38.000 -0.277 0.000 1.371 691 I HN 0.026 nan 8.210 nan 0.000 0.569 692 D N 7.087 127.338 120.400 -0.247 0.000 2.383 692 D HA 0.054 4.692 4.640 -0.004 0.000 0.245 692 D C 0.996 177.224 176.300 -0.121 0.000 1.263 692 D CA -0.296 53.611 54.000 -0.155 0.000 0.936 692 D CB 0.697 41.426 40.800 -0.118 0.000 1.053 692 D HN 0.279 nan 8.370 nan 0.000 0.507 693 L N 2.969 124.128 121.223 -0.107 0.000 2.265 693 L HA -0.132 4.205 4.340 -0.004 0.000 0.215 693 L C 2.145 178.971 176.870 -0.073 0.000 1.117 693 L CA 1.231 56.017 54.840 -0.091 0.000 0.782 693 L CB -0.916 41.094 42.059 -0.081 0.000 0.914 693 L HN 0.610 nan 8.230 nan 0.000 0.441 694 Q N 0.703 120.464 119.800 -0.065 0.000 1.975 694 Q HA -0.197 4.141 4.340 -0.004 0.000 0.205 694 Q C 1.707 177.679 176.000 -0.047 0.000 0.990 694 Q CA 1.600 57.373 55.803 -0.049 0.000 0.845 694 Q CB -0.028 28.685 28.738 -0.043 0.000 0.913 694 Q HN 0.299 nan 8.270 nan 0.000 0.420 695 K N -0.793 119.577 120.400 -0.051 0.000 2.410 695 K HA 0.148 4.466 4.320 -0.004 0.000 0.200 695 K C 0.055 176.621 176.600 -0.056 0.000 1.023 695 K CA -0.001 56.259 56.287 -0.044 0.000 1.149 695 K CB 0.501 32.980 32.500 -0.034 0.000 0.859 695 K HN -0.010 nan 8.250 nan 0.000 0.514 696 M N 1.361 120.917 119.600 -0.073 0.000 2.302 696 M HA 0.232 4.710 4.480 -0.004 0.000 0.207 696 M C -2.979 173.261 176.300 -0.100 0.000 1.016 696 M CA -2.076 53.171 55.300 -0.088 0.000 0.941 696 M CB 1.490 34.025 32.600 -0.108 0.000 2.701 696 M HN -0.200 nan 8.290 nan 0.000 0.377 697 P HA 0.279 nan 4.420 nan 0.000 0.296 697 P C 0.854 178.053 177.300 -0.169 0.000 1.301 697 P CA -0.563 62.468 63.100 -0.116 0.000 0.862 697 P CB 1.914 33.562 31.700 -0.085 0.000 1.046 698 L N 2.803 123.877 121.223 -0.250 0.000 2.054 698 L HA -0.326 4.011 4.340 -0.004 0.000 0.240 698 L C 2.674 179.273 176.870 -0.452 0.000 1.107 698 L CA 2.763 57.341 54.840 -0.437 0.000 0.833 698 L CB -1.577 40.032 42.059 -0.749 0.000 0.929 698 L HN 0.618 nan 8.230 nan 0.000 0.447 699 G N -1.224 107.298 108.800 -0.464 0.000 2.605 699 G HA2 -0.348 3.610 3.960 -0.004 0.000 0.222 699 G HA3 -0.348 3.610 3.960 -0.004 0.000 0.222 699 G C 1.614 176.515 174.900 0.001 0.000 1.092 699 G CA 1.291 46.363 45.100 -0.047 0.000 0.730 699 G HN 0.419 nan 8.290 nan 0.000 0.588 700 K N -0.686 119.676 120.400 -0.063 0.000 2.379 700 K HA 0.266 4.584 4.320 -0.004 0.000 0.194 700 K C 1.007 177.582 176.600 -0.041 0.000 1.031 700 K CA -0.449 55.816 56.287 -0.036 0.000 1.037 700 K CB -0.068 32.405 32.500 -0.046 0.000 0.824 700 K HN 0.248 nan 8.250 nan 0.000 0.516 701 L N 1.432 122.616 121.223 -0.065 0.000 2.489 701 L HA -0.091 4.247 4.340 -0.004 0.000 0.285 701 L C 0.031 176.892 176.870 -0.015 0.000 1.259 701 L CA 0.481 55.289 54.840 -0.054 0.000 0.828 701 L CB 0.452 42.472 42.059 -0.065 0.000 1.094 701 L HN 0.224 nan 8.230 nan 0.000 0.524 702 S N -1.037 114.654 115.700 -0.015 0.000 2.560 702 S HA 0.228 4.696 4.470 -0.004 0.000 0.283 702 S C -0.099 174.506 174.600 0.008 0.000 1.141 702 S CA -1.073 57.129 58.200 0.004 0.000 0.902 702 S CB 1.674 64.874 63.200 -0.001 0.000 1.104 702 S HN 0.490 nan 8.310 nan 0.000 0.454 703 K N 1.950 122.364 120.400 0.024 0.000 2.020 703 K HA -0.074 4.244 4.320 -0.004 0.000 0.212 703 K C 1.935 178.557 176.600 0.037 0.000 1.050 703 K CA 2.077 58.385 56.287 0.036 0.000 0.929 703 K CB -0.450 32.072 32.500 0.038 0.000 0.714 703 K HN 0.707 nan 8.250 nan 0.000 0.443 704 R N 0.370 120.886 120.500 0.026 0.000 2.083 704 R HA -0.163 4.175 4.340 -0.004 0.000 0.237 704 R C 2.544 178.853 176.300 0.015 0.000 1.137 704 R CA 1.940 58.054 56.100 0.024 0.000 0.951 704 R CB -0.566 29.743 30.300 0.015 0.000 0.851 704 R HN 0.483 nan 8.270 nan 0.000 0.434 705 Q N 1.063 120.860 119.800 -0.006 0.000 1.956 705 Q HA -0.226 4.112 4.340 -0.004 0.000 0.208 705 Q C 2.104 178.073 176.000 -0.051 0.000 0.998 705 Q CA 2.109 57.891 55.803 -0.035 0.000 0.855 705 Q CB -0.211 28.495 28.738 -0.053 0.000 0.928 705 Q HN 0.374 nan 8.270 nan 0.000 0.418 706 I N 0.721 121.257 120.570 -0.057 0.000 2.145 706 I HA -0.389 3.778 4.170 -0.004 0.000 0.244 706 I C 2.741 178.836 176.117 -0.035 0.000 1.075 706 I CA 1.859 63.099 61.300 -0.101 0.000 1.332 706 I CB -0.500 37.456 38.000 -0.073 0.000 1.033 706 I HN 0.432 nan 8.210 nan 0.000 0.410 707 Q N 0.424 120.291 119.800 0.113 0.000 2.077 707 Q HA -0.256 4.082 4.340 -0.004 0.000 0.206 707 Q C 2.473 178.580 176.000 0.178 0.000 0.989 707 Q CA 2.069 58.023 55.803 0.253 0.000 0.853 707 Q CB -0.358 28.474 28.738 0.158 0.000 0.907 707 Q HN 0.632 nan 8.270 nan 0.000 0.418 708 A N 0.817 123.683 122.820 0.076 0.000 1.978 708 A HA -0.176 4.142 4.320 -0.004 0.000 0.220 708 A C 2.226 179.841 177.584 0.052 0.000 1.170 708 A CA 1.695 53.764 52.037 0.053 0.000 0.636 708 A CB -0.737 18.271 19.000 0.014 0.000 0.810 708 A HN 0.438 nan 8.150 nan 0.000 0.448 709 A N -1.926 120.894 122.820 -0.001 0.000 2.014 709 A HA 0.031 4.349 4.320 -0.004 0.000 0.218 709 A C 2.003 179.657 177.584 0.116 0.000 1.163 709 A CA 1.268 53.309 52.037 0.007 0.000 0.652 709 A CB -0.648 18.243 19.000 -0.182 0.000 0.808 709 A HN 0.529 nan 8.150 nan 0.000 0.449 710 Y N 0.024 120.370 120.300 0.078 0.000 2.145 710 Y HA -0.177 4.371 4.550 -0.003 0.000 0.286 710 Y C 3.147 179.077 175.900 0.049 0.000 1.145 710 Y CA 1.319 59.458 58.100 0.063 0.000 1.148 710 Y CB -0.760 37.726 38.460 0.043 0.000 0.981 710 Y HN 0.342 nan 8.280 nan 0.000 0.507 711 S N -0.101 115.729 115.700 0.217 0.000 2.359 711 S HA -0.205 4.263 4.470 -0.004 0.000 0.224 711 S C 2.113 176.772 174.600 0.098 0.000 1.035 711 S CA 1.650 59.926 58.200 0.126 0.000 1.018 711 S CB -0.612 62.642 63.200 0.091 0.000 0.876 711 S HN 0.388 nan 8.310 nan 0.000 0.448 712 I N 1.137 121.769 120.570 0.104 0.000 2.127 712 I HA -0.221 3.947 4.170 -0.004 0.000 0.241 712 I C 2.281 178.430 176.117 0.053 0.000 1.075 712 I CA 1.219 62.572 61.300 0.089 0.000 1.334 712 I CB -0.437 37.650 38.000 0.146 0.000 1.040 712 I HN 0.305 nan 8.210 nan 0.000 0.405 713 L N 0.578 121.839 121.223 0.063 0.000 2.043 713 L HA -0.272 4.066 4.340 -0.004 0.000 0.212 713 L C 2.761 179.617 176.870 -0.023 0.000 1.075 713 L CA 2.062 56.876 54.840 -0.044 0.000 0.752 713 L CB -0.554 41.490 42.059 -0.025 0.000 0.891 713 L HN 0.434 nan 8.230 nan 0.000 0.432 714 S N -1.608 114.113 115.700 0.035 0.000 2.461 714 S HA -0.107 4.361 4.470 -0.004 0.000 0.228 714 S C 1.597 176.204 174.600 0.011 0.000 1.005 714 S CA 0.458 58.672 58.200 0.024 0.000 0.942 714 S CB -0.178 63.050 63.200 0.048 0.000 0.776 714 S HN 0.455 nan 8.310 nan 0.000 0.514 715 E N 0.979 121.187 120.200 0.013 0.000 2.150 715 E HA -0.046 4.301 4.350 -0.004 0.000 0.193 715 E C 1.956 178.550 176.600 -0.009 0.000 0.985 715 E CA 1.160 57.566 56.400 0.008 0.000 0.814 715 E CB -0.263 29.446 29.700 0.015 0.000 0.752 715 E HN 0.431 nan 8.360 nan 0.000 0.466 716 V N 1.779 121.674 119.914 -0.032 0.000 2.515 716 V HA -0.260 3.857 4.120 -0.004 0.000 0.250 716 V C 2.490 178.560 176.094 -0.041 0.000 1.058 716 V CA 1.783 64.052 62.300 -0.052 0.000 1.064 716 V CB -0.471 31.290 31.823 -0.104 0.000 0.675 716 V HN 0.307 nan 8.190 nan 0.000 0.461 717 Q N -0.240 119.540 119.800 -0.033 0.000 1.941 717 Q HA -0.254 4.083 4.340 -0.004 0.000 0.201 717 Q C 2.433 178.431 176.000 -0.003 0.000 0.982 717 Q CA 1.718 57.508 55.803 -0.021 0.000 0.839 717 Q CB -0.380 28.347 28.738 -0.018 0.000 0.904 717 Q HN 0.496 nan 8.270 nan 0.000 0.427 718 Q N 0.229 120.032 119.800 0.005 0.000 2.062 718 Q HA -0.200 4.137 4.340 -0.004 0.000 0.209 718 Q C 1.962 177.966 176.000 0.008 0.000 0.996 718 Q CA 2.220 58.030 55.803 0.012 0.000 0.859 718 Q CB -0.578 28.169 28.738 0.016 0.000 0.920 718 Q HN 0.549 nan 8.270 nan 0.000 0.415 719 A N -0.314 122.507 122.820 0.002 0.000 2.070 719 A HA -0.100 4.218 4.320 -0.004 0.000 0.220 719 A C 2.185 179.767 177.584 -0.002 0.000 1.159 719 A CA 1.508 53.546 52.037 0.000 0.000 0.656 719 A CB -0.451 18.547 19.000 -0.003 0.000 0.800 719 A HN 0.290 nan 8.150 nan 0.000 0.453 720 V N 0.181 120.092 119.914 -0.006 0.000 2.599 720 V HA -0.076 4.042 4.120 -0.004 0.000 0.245 720 V C 2.567 178.662 176.094 0.002 0.000 1.046 720 V CA 2.232 64.528 62.300 -0.007 0.000 1.065 720 V CB 0.028 31.841 31.823 -0.017 0.000 0.703 720 V HN 0.734 nan 8.190 nan 0.000 0.464 721 S N -1.213 114.492 115.700 0.009 0.000 2.562 721 S HA -0.002 4.466 4.470 -0.004 0.000 0.221 721 S C 1.477 176.087 174.600 0.017 0.000 0.975 721 S CA 0.509 58.720 58.200 0.017 0.000 0.918 721 S CB 0.140 63.358 63.200 0.030 0.000 0.772 721 S HN 0.562 nan 8.310 nan 0.000 0.531 722 Q N 0.944 120.752 119.800 0.013 0.000 2.194 722 Q HA 0.468 4.806 4.340 -0.004 0.000 0.214 722 Q C 0.890 176.896 176.000 0.009 0.000 0.838 722 Q CA 0.464 56.275 55.803 0.013 0.000 0.972 722 Q CB 0.890 29.636 28.738 0.014 0.000 1.131 722 Q HN 0.668 nan 8.270 nan 0.000 0.498 723 G N -0.035 108.769 108.800 0.006 0.000 2.806 723 G HA2 -0.171 3.787 3.960 -0.004 0.000 0.236 723 G HA3 -0.171 3.787 3.960 -0.004 0.000 0.236 723 G C 0.312 175.214 174.900 0.003 0.000 1.387 723 G CA 0.550 45.652 45.100 0.004 0.000 0.884 723 G HN 0.773 nan 8.290 nan 0.000 0.560 724 S N -3.514 112.188 115.700 0.002 0.000 7.096 724 S HA 0.558 5.026 4.470 -0.004 0.000 0.057 724 S C 0.624 175.225 174.600 0.001 0.000 1.415 724 S CA 1.174 59.376 58.200 0.002 0.000 1.148 724 S CB -0.451 62.750 63.200 0.002 0.000 1.386 724 S HN 3.168 nan 8.310 nan 0.000 0.540 725 S N 0.761 116.461 115.700 -0.000 0.000 2.606 725 S HA 0.417 4.885 4.470 -0.004 0.000 0.274 725 S C -1.110 173.489 174.600 -0.002 0.000 1.092 725 S CA 0.240 58.440 58.200 -0.000 0.000 1.013 725 S CB -0.184 63.016 63.200 0.001 0.000 1.223 725 S HN 0.229 nan 8.310 nan 0.000 0.464 726 D N 1.221 121.620 120.400 -0.002 0.000 2.259 726 D HA 0.191 4.829 4.640 -0.004 0.000 0.216 726 D C 2.019 178.319 176.300 -0.000 0.000 0.961 726 D CA 1.449 55.447 54.000 -0.003 0.000 0.878 726 D CB -0.351 40.447 40.800 -0.003 0.000 1.009 726 D HN 0.409 nan 8.370 nan 0.000 0.490 727 S N 0.050 115.751 115.700 0.002 0.000 2.387 727 S HA -0.224 4.244 4.470 -0.004 0.000 0.230 727 S C 1.784 176.388 174.600 0.006 0.000 1.035 727 S CA 1.298 59.501 58.200 0.005 0.000 1.014 727 S CB -0.083 63.120 63.200 0.005 0.000 0.836 727 S HN 0.071 nan 8.310 nan 0.000 0.466 728 Q N 0.829 120.632 119.800 0.004 0.000 2.049 728 Q HA 0.132 4.470 4.340 -0.004 0.000 0.198 728 Q C 2.287 178.288 176.000 0.003 0.000 0.971 728 Q CA 1.184 56.990 55.803 0.005 0.000 0.833 728 Q CB -0.798 27.942 28.738 0.004 0.000 0.896 728 Q HN 0.614 nan 8.270 nan 0.000 0.434 729 I N 0.624 121.193 120.570 -0.003 0.000 2.194 729 I HA -0.303 3.865 4.170 -0.004 0.000 0.246 729 I C 2.173 178.289 176.117 -0.001 0.000 1.093 729 I CA 1.040 62.334 61.300 -0.009 0.000 1.355 729 I CB -0.313 37.678 38.000 -0.015 0.000 1.046 729 I HN 0.135 nan 8.210 nan 0.000 0.413 730 L N 0.182 121.409 121.223 0.007 0.000 2.083 730 L HA -0.242 4.096 4.340 -0.004 0.000 0.209 730 L C 2.063 178.954 176.870 0.034 0.000 1.083 730 L CA 1.316 56.169 54.840 0.021 0.000 0.752 730 L CB -0.583 41.486 42.059 0.016 0.000 0.899 730 L HN 0.237 nan 8.230 nan 0.000 0.433 731 D N -0.243 120.172 120.400 0.026 0.000 2.149 731 D HA -0.110 4.528 4.640 -0.004 0.000 0.201 731 D C 2.377 178.700 176.300 0.037 0.000 0.972 731 D CA 1.021 55.040 54.000 0.033 0.000 0.835 731 D CB -0.086 40.728 40.800 0.024 0.000 0.966 731 D HN 0.251 nan 8.370 nan 0.000 0.476 732 L N 0.355 121.592 121.223 0.023 0.000 2.093 732 L HA -0.109 4.229 4.340 -0.004 0.000 0.208 732 L C 2.411 179.295 176.870 0.024 0.000 1.085 732 L CA 0.745 55.596 54.840 0.019 0.000 0.755 732 L CB -0.275 41.781 42.059 -0.006 0.000 0.904 732 L HN -0.058 nan 8.230 nan 0.000 0.435 733 S N -0.171 115.538 115.700 0.014 0.000 2.348 733 S HA -0.164 4.304 4.470 -0.004 0.000 0.221 733 S C 1.782 176.461 174.600 0.131 0.000 1.033 733 S CA 1.141 59.345 58.200 0.007 0.000 1.010 733 S CB -0.340 62.910 63.200 0.083 0.000 0.891 733 S HN 0.402 nan 8.310 nan 0.000 0.442 734 N N 1.359 120.157 118.700 0.164 0.000 2.021 734 N HA -0.126 4.611 4.740 -0.004 0.000 0.198 734 N C 1.771 177.366 175.510 0.141 0.000 1.041 734 N CA 1.343 54.501 53.050 0.180 0.000 0.862 734 N CB -0.324 38.228 38.487 0.109 0.000 1.048 734 N HN 0.349 nan 8.380 nan 0.000 0.427 735 R N -0.808 119.746 120.500 0.089 0.000 2.127 735 R HA -0.144 4.194 4.340 -0.004 0.000 0.238 735 R C 2.092 178.420 176.300 0.047 0.000 1.134 735 R CA 1.069 57.205 56.100 0.060 0.000 0.975 735 R CB -0.366 29.963 30.300 0.049 0.000 0.865 735 R HN 0.277 nan 8.270 nan 0.000 0.447 736 F N -0.223 119.655 119.950 -0.120 0.000 2.118 736 F HA -0.153 4.372 4.527 -0.003 0.000 0.293 736 F C 1.603 177.291 175.800 -0.186 0.000 1.102 736 F CA 1.250 59.116 58.000 -0.222 0.000 1.247 736 F CB -0.262 38.485 39.000 -0.422 0.000 1.017 736 F HN -0.116 nan 8.300 nan 0.000 0.475 737 Y N -0.192 120.183 120.300 0.126 0.000 2.274 737 Y HA -0.151 4.397 4.550 -0.003 0.000 0.290 737 Y C 2.861 178.757 175.900 -0.006 0.000 1.145 737 Y CA 1.602 59.727 58.100 0.041 0.000 1.203 737 Y CB -1.507 37.023 38.460 0.116 0.000 0.984 737 Y HN 0.091 nan 8.280 nan 0.000 0.533 738 T N -0.519 114.112 114.554 0.129 0.000 3.007 738 T HA -0.095 4.253 4.350 -0.004 0.000 0.270 738 T C 1.779 176.474 174.700 -0.009 0.000 1.107 738 T CA 0.732 62.870 62.100 0.064 0.000 1.118 738 T CB -0.359 68.541 68.868 0.054 0.000 0.889 738 T HN 0.179 nan 8.240 nan 0.000 0.506 739 L N 0.503 121.673 121.223 -0.088 0.000 2.185 739 L HA 0.431 4.768 4.340 -0.004 0.000 0.198 739 L C 0.397 177.161 176.870 -0.177 0.000 1.079 739 L CA 0.922 55.672 54.840 -0.151 0.000 0.780 739 L CB 0.237 42.155 42.059 -0.235 0.000 0.955 739 L HN 0.142 nan 8.230 nan 0.000 0.462 740 I N 1.782 122.190 120.570 -0.270 0.000 2.316 740 I HA 0.277 4.445 4.170 -0.004 0.000 0.286 740 I C -2.220 173.936 176.117 0.065 0.000 1.107 740 I CA -2.362 58.825 61.300 -0.187 0.000 1.219 740 I CB -0.186 37.615 38.000 -0.332 0.000 1.455 740 I HN 0.019 nan 8.210 nan 0.000 0.498 741 P HA 0.016 nan 4.420 nan 0.000 0.261 741 P C -0.672 176.639 177.300 0.019 0.000 1.173 741 P CA 0.802 63.943 63.100 0.068 0.000 0.760 741 P CB 0.282 31.971 31.700 -0.018 0.000 0.783 742 H N 0.771 119.767 119.070 -0.122 0.000 2.731 742 H HA 0.508 5.062 4.556 -0.003 0.000 0.368 742 H C -0.664 174.405 175.328 -0.431 0.000 1.168 742 H CA -0.445 55.385 56.048 -0.363 0.000 1.181 742 H CB 1.207 30.556 29.762 -0.688 0.000 1.743 742 H HN 0.235 nan 8.280 nan 0.000 0.547 743 D N 1.641 121.803 120.400 -0.396 0.000 2.408 743 D HA 0.150 4.788 4.640 -0.004 0.000 0.261 743 D C -0.907 175.234 176.300 -0.266 0.000 1.190 743 D CA -0.431 53.422 54.000 -0.246 0.000 0.910 743 D CB -0.111 40.605 40.800 -0.141 0.000 1.097 743 D HN 0.304 nan 8.370 nan 0.000 0.522 744 F N 2.572 122.521 119.950 -0.003 0.000 2.913 744 F HA 0.321 4.846 4.527 -0.002 0.000 0.293 744 F C 2.028 177.816 175.800 -0.020 0.000 1.223 744 F CA 0.038 58.030 58.000 -0.015 0.000 1.393 744 F CB -0.060 38.904 39.000 -0.059 0.000 1.102 744 F HN 0.558 nan 8.300 nan 0.000 0.524 745 G N 1.154 110.009 108.800 0.092 0.000 2.690 745 G HA2 -0.386 3.572 3.960 -0.004 0.000 0.362 745 G HA3 -0.386 3.572 3.960 -0.004 0.000 0.362 745 G C 1.096 176.030 174.900 0.057 0.000 1.132 745 G CA 1.327 46.460 45.100 0.056 0.000 0.922 745 G HN 0.256 nan 8.290 nan 0.000 0.595 746 M N 1.756 121.387 119.600 0.052 0.000 2.414 746 M HA 0.243 4.721 4.480 -0.004 0.000 0.357 746 M C 0.808 177.124 176.300 0.025 0.000 1.059 746 M CA 0.263 55.582 55.300 0.032 0.000 0.959 746 M CB 0.560 33.170 32.600 0.017 0.000 1.522 746 M HN 0.673 nan 8.290 nan 0.000 0.551 747 K N 0.436 120.861 120.400 0.042 0.000 2.148 747 K HA 0.447 4.764 4.320 -0.004 0.000 0.239 747 K C -0.060 176.512 176.600 -0.047 0.000 1.018 747 K CA -0.761 55.528 56.287 0.003 0.000 0.923 747 K CB 1.317 33.826 32.500 0.014 0.000 1.117 747 K HN -0.208 nan 8.250 nan 0.000 0.477 748 K N 1.863 122.203 120.400 -0.100 0.000 2.349 748 K HA 0.172 4.490 4.320 -0.004 0.000 0.289 748 K C -2.374 174.031 176.600 -0.324 0.000 1.064 748 K CA -1.742 54.453 56.287 -0.154 0.000 0.947 748 K CB 0.689 33.118 32.500 -0.118 0.000 1.007 748 K HN 0.472 nan 8.250 nan 0.000 0.478 749 P HA -0.028 nan 4.420 nan 0.000 0.253 749 P C -2.158 174.757 177.300 -0.642 0.000 1.170 749 P CA -0.567 62.043 63.100 -0.817 0.000 0.806 749 P CB -0.216 31.204 31.700 -0.467 0.000 0.775 750 P HA -0.049 nan 4.420 nan 0.000 0.266 750 P C -0.634 176.594 177.300 -0.120 0.000 1.186 750 P CA 0.075 62.978 63.100 -0.329 0.000 0.767 750 P CB 0.589 32.139 31.700 -0.250 0.000 0.820 751 L N 3.089 124.272 121.223 -0.066 0.000 2.317 751 L HA 0.370 4.708 4.340 -0.004 0.000 0.281 751 L C -0.596 176.251 176.870 -0.038 0.000 1.024 751 L CA -0.574 54.255 54.840 -0.018 0.000 0.810 751 L CB 0.939 42.977 42.059 -0.033 0.000 1.240 751 L HN 0.206 nan 8.230 nan 0.000 0.427 752 L N 6.314 127.499 121.223 -0.063 0.000 2.262 752 L HA 0.502 4.840 4.340 -0.004 0.000 0.288 752 L C -0.028 176.781 176.870 -0.102 0.000 1.035 752 L CA -0.288 54.478 54.840 -0.124 0.000 0.820 752 L CB 0.498 42.404 42.059 -0.254 0.000 1.204 752 L HN 0.910 nan 8.230 nan 0.000 0.424 753 N N 1.474 120.126 118.700 -0.080 0.000 1.874 753 N HA -0.129 4.609 4.740 -0.004 0.000 0.244 753 N C 0.351 175.832 175.510 -0.047 0.000 1.422 753 N CA -0.225 52.789 53.050 -0.060 0.000 0.727 753 N CB -0.322 38.139 38.487 -0.044 0.000 1.128 753 N HN 0.469 nan 8.380 nan 0.000 0.566 754 N N 1.919 120.590 118.700 -0.048 0.000 2.659 754 N HA 0.033 4.770 4.740 -0.004 0.000 0.194 754 N C 0.916 176.407 175.510 -0.032 0.000 1.140 754 N CA 0.873 53.901 53.050 -0.036 0.000 0.936 754 N CB -0.111 38.355 38.487 -0.035 0.000 0.970 754 N HN 0.503 nan 8.380 nan 0.000 0.449 755 A N 1.315 124.110 122.820 -0.040 0.000 3.413 755 A HA -0.252 4.066 4.320 -0.004 0.000 0.268 755 A C 1.242 178.802 177.584 -0.040 0.000 1.128 755 A CA 1.978 53.996 52.037 -0.033 0.000 1.062 755 A CB -1.675 17.319 19.000 -0.010 0.000 1.121 755 A HN 0.709 nan 8.150 nan 0.000 0.895 756 D N -2.120 118.252 120.400 -0.047 0.000 2.480 756 D HA 0.084 4.722 4.640 -0.004 0.000 0.276 756 D C 1.003 177.269 176.300 -0.056 0.000 1.294 756 D CA 1.096 55.066 54.000 -0.050 0.000 0.829 756 D CB -0.836 39.948 40.800 -0.027 0.000 1.242 756 D HN 0.828 nan 8.370 nan 0.000 0.513 757 S N 0.420 116.081 115.700 -0.064 0.000 2.527 757 S HA -0.007 4.460 4.470 -0.004 0.000 0.222 757 S C 2.036 176.569 174.600 -0.111 0.000 0.985 757 S CA 0.742 58.902 58.200 -0.067 0.000 0.921 757 S CB -0.193 62.967 63.200 -0.067 0.000 0.772 757 S HN 0.260 nan 8.310 nan 0.000 0.529 758 V N -0.353 119.482 119.914 -0.131 0.000 2.825 758 V HA 0.044 4.162 4.120 -0.004 0.000 0.246 758 V C 2.531 178.529 176.094 -0.160 0.000 1.068 758 V CA 1.258 63.448 62.300 -0.182 0.000 1.088 758 V CB -0.990 30.731 31.823 -0.168 0.000 0.733 758 V HN 0.427 nan 8.190 nan 0.000 0.468 759 Q N 2.681 122.402 119.800 -0.131 0.000 2.061 759 Q HA -0.112 4.226 4.340 -0.004 0.000 0.204 759 Q C 2.112 178.049 176.000 -0.103 0.000 0.984 759 Q CA 3.127 58.846 55.803 -0.140 0.000 0.846 759 Q CB -1.089 27.584 28.738 -0.109 0.000 0.902 759 Q HN 0.693 nan 8.270 nan 0.000 0.421 760 A N 0.293 123.076 122.820 -0.060 0.000 2.019 760 A HA -0.156 4.162 4.320 -0.004 0.000 0.219 760 A C 1.934 179.489 177.584 -0.048 0.000 1.164 760 A CA 1.627 53.657 52.037 -0.012 0.000 0.644 760 A CB -0.410 18.609 19.000 0.032 0.000 0.805 760 A HN 0.276 nan 8.150 nan 0.000 0.449 761 K N -0.372 119.965 120.400 -0.106 0.000 2.243 761 K HA 0.061 4.379 4.320 -0.004 0.000 0.201 761 K C 1.911 178.425 176.600 -0.143 0.000 1.051 761 K CA 1.001 57.203 56.287 -0.142 0.000 0.970 761 K CB -0.466 31.863 32.500 -0.286 0.000 0.755 761 K HN 0.396 nan 8.250 nan 0.000 0.465 762 V N 1.850 121.687 119.914 -0.128 0.000 2.295 762 V HA -0.236 3.882 4.120 -0.004 0.000 0.246 762 V C 2.107 178.164 176.094 -0.063 0.000 1.049 762 V CA 1.711 63.965 62.300 -0.078 0.000 1.024 762 V CB -0.533 31.178 31.823 -0.187 0.000 0.648 762 V HN 0.343 nan 8.190 nan 0.000 0.447 763 E N 0.054 120.201 120.200 -0.089 0.000 2.033 763 E HA -0.307 4.041 4.350 -0.004 0.000 0.199 763 E C 2.200 178.701 176.600 -0.164 0.000 1.011 763 E CA 1.914 58.272 56.400 -0.070 0.000 0.815 763 E CB -0.335 29.348 29.700 -0.027 0.000 0.755 763 E HN 0.548 nan 8.360 nan 0.000 0.451 764 M N 0.816 120.211 119.600 -0.341 0.000 2.255 764 M HA -0.258 4.220 4.480 -0.004 0.000 0.260 764 M C 2.287 178.339 176.300 -0.413 0.000 1.069 764 M CA 1.699 56.551 55.300 -0.747 0.000 1.089 764 M CB -0.251 31.894 32.600 -0.759 0.000 1.269 764 M HN 0.117 nan 8.290 nan 0.000 0.434 765 L N 1.173 122.216 121.223 -0.299 0.000 2.129 765 L HA -0.269 4.069 4.340 -0.004 0.000 0.212 765 L C 1.919 178.713 176.870 -0.127 0.000 1.087 765 L CA 1.895 56.544 54.840 -0.319 0.000 0.757 765 L CB -1.074 40.565 42.059 -0.700 0.000 0.896 765 L HN 0.380 nan 8.230 nan 0.000 0.434 766 D N -1.178 119.219 120.400 -0.006 0.000 2.097 766 D HA -0.182 4.456 4.640 -0.004 0.000 0.195 766 D C 2.057 178.374 176.300 0.027 0.000 0.989 766 D CA 0.920 54.980 54.000 0.100 0.000 0.827 766 D CB -0.327 40.535 40.800 0.104 0.000 0.966 766 D HN 0.230 nan 8.370 nan 0.000 0.456 767 N N 0.607 119.294 118.700 -0.022 0.000 2.043 767 N HA -0.111 4.626 4.740 -0.004 0.000 0.193 767 N C 2.040 177.551 175.510 0.001 0.000 1.037 767 N CA 0.643 53.697 53.050 0.006 0.000 0.851 767 N CB -0.394 38.130 38.487 0.062 0.000 1.027 767 N HN 0.174 nan 8.380 nan 0.000 0.422 768 L N 0.928 122.122 121.223 -0.049 0.000 2.089 768 L HA -0.229 4.108 4.340 -0.004 0.000 0.213 768 L C 2.487 179.350 176.870 -0.011 0.000 1.079 768 L CA 0.903 55.715 54.840 -0.047 0.000 0.758 768 L CB -0.436 41.557 42.059 -0.111 0.000 0.891 768 L HN 0.259 nan 8.230 nan 0.000 0.433 769 L N -0.698 120.532 121.223 0.012 0.000 1.989 769 L HA -0.265 4.073 4.340 -0.004 0.000 0.211 769 L C 2.368 179.260 176.870 0.036 0.000 1.071 769 L CA 1.556 56.420 54.840 0.041 0.000 0.749 769 L CB -0.661 41.446 42.059 0.080 0.000 0.890 769 L HN 0.361 nan 8.230 nan 0.000 0.431 770 D N 0.125 120.541 120.400 0.027 0.000 2.084 770 D HA -0.168 4.470 4.640 -0.004 0.000 0.196 770 D C 2.287 178.613 176.300 0.043 0.000 0.985 770 D CA 1.188 55.201 54.000 0.022 0.000 0.826 770 D CB -0.118 40.679 40.800 -0.005 0.000 0.978 770 D HN 0.287 nan 8.370 nan 0.000 0.456 771 I N 1.382 121.977 120.570 0.043 0.000 2.181 771 I HA -0.286 3.882 4.170 -0.004 0.000 0.247 771 I C 2.550 178.717 176.117 0.083 0.000 1.081 771 I CA 1.270 62.605 61.300 0.058 0.000 1.340 771 I CB -0.167 37.855 38.000 0.037 0.000 1.036 771 I HN 0.050 nan 8.210 nan 0.000 0.417 772 E N 0.776 121.013 120.200 0.062 0.000 2.047 772 E HA -0.169 4.179 4.350 -0.004 0.000 0.191 772 E C 2.318 178.999 176.600 0.135 0.000 0.987 772 E CA 1.405 57.856 56.400 0.085 0.000 0.799 772 E CB -0.048 29.680 29.700 0.048 0.000 0.752 772 E HN 0.296 nan 8.360 nan 0.000 0.449 773 V N 1.808 121.782 119.914 0.100 0.000 2.252 773 V HA -0.342 3.776 4.120 -0.004 0.000 0.249 773 V C 2.657 178.842 176.094 0.153 0.000 1.056 773 V CA 2.126 64.487 62.300 0.101 0.000 1.022 773 V CB -1.129 30.732 31.823 0.063 0.000 0.641 773 V HN 0.406 nan 8.190 nan 0.000 0.445 774 A N -0.880 122.044 122.820 0.175 0.000 1.859 774 A HA -0.356 3.962 4.320 -0.004 0.000 0.218 774 A C 2.149 179.947 177.584 0.357 0.000 1.209 774 A CA 2.603 54.818 52.037 0.297 0.000 0.639 774 A CB -1.145 17.997 19.000 0.236 0.000 0.835 774 A HN 0.623 nan 8.150 nan 0.000 0.450 775 Y N 0.784 121.179 120.300 0.158 0.000 2.139 775 Y HA -0.253 4.294 4.550 -0.005 0.000 0.282 775 Y C 3.068 179.006 175.900 0.063 0.000 1.179 775 Y CA 1.889 60.049 58.100 0.100 0.000 1.161 775 Y CB -0.551 37.946 38.460 0.063 0.000 0.970 775 Y HN 0.360 nan 8.280 nan 0.000 0.511 776 S N -0.421 115.368 115.700 0.148 0.000 2.356 776 S HA -0.179 4.289 4.470 -0.004 0.000 0.223 776 S C 2.124 176.719 174.600 -0.009 0.000 1.032 776 S CA 1.513 59.741 58.200 0.046 0.000 1.005 776 S CB -0.589 62.660 63.200 0.081 0.000 0.867 776 S HN 0.530 nan 8.310 nan 0.000 0.449 777 L N 0.563 121.815 121.223 0.048 0.000 2.093 777 L HA -0.019 4.319 4.340 -0.004 0.000 0.208 777 L C 2.257 179.082 176.870 -0.076 0.000 1.085 777 L CA 0.802 55.661 54.840 0.032 0.000 0.755 777 L CB -0.388 41.757 42.059 0.143 0.000 0.904 777 L HN 0.366 nan 8.230 nan 0.000 0.435 778 L N 0.424 121.568 121.223 -0.132 0.000 2.622 778 L HA -0.121 4.216 4.340 -0.004 0.000 0.233 778 L C 2.245 178.934 176.870 -0.301 0.000 1.156 778 L CA 1.312 55.958 54.840 -0.323 0.000 0.866 778 L CB -0.469 41.396 42.059 -0.323 0.000 0.980 778 L HN 0.287 nan 8.230 nan 0.000 0.448 779 R N -3.571 116.777 120.500 -0.254 0.000 2.521 779 R HA 0.322 4.660 4.340 -0.004 0.000 0.289 779 R C 1.589 177.805 176.300 -0.139 0.000 0.936 779 R CA 0.631 56.592 56.100 -0.231 0.000 1.089 779 R CB -0.631 29.486 30.300 -0.306 0.000 1.348 779 R HN 0.085 nan 8.270 nan 0.000 0.536 780 G N 0.772 109.508 108.800 -0.107 0.000 2.920 780 G HA2 0.161 4.119 3.960 -0.004 0.000 0.208 780 G HA3 0.161 4.119 3.960 -0.004 0.000 0.208 780 G C 0.492 175.353 174.900 -0.065 0.000 1.159 780 G CA 0.479 45.538 45.100 -0.068 0.000 0.784 780 G HN 0.397 nan 8.290 nan 0.000 0.535 781 G N 0.034 108.782 108.800 -0.086 0.000 4.485 781 G HA2 0.399 4.357 3.960 -0.004 0.000 0.238 781 G HA3 0.399 4.357 3.960 -0.004 0.000 0.238 781 G C 0.462 175.304 174.900 -0.097 0.000 1.216 781 G CA 0.666 45.720 45.100 -0.076 0.000 0.611 781 G HN 0.360 nan 8.290 nan 0.000 0.422 782 S N -0.608 115.032 115.700 -0.099 0.000 2.599 782 S HA 0.051 4.519 4.470 -0.004 0.000 0.236 782 S C 1.055 175.610 174.600 -0.074 0.000 1.077 782 S CA 0.678 58.814 58.200 -0.106 0.000 0.906 782 S CB 0.069 63.191 63.200 -0.130 0.000 0.804 782 S HN 0.344 nan 8.310 nan 0.000 0.497 783 D N 2.091 122.454 120.400 -0.062 0.000 2.977 783 D HA 0.181 4.819 4.640 -0.004 0.000 0.241 783 D C -0.373 175.905 176.300 -0.037 0.000 1.206 783 D CA -0.088 53.885 54.000 -0.045 0.000 0.902 783 D CB -0.405 40.372 40.800 -0.039 0.000 1.131 783 D HN 0.394 nan 8.370 nan 0.000 0.447 784 D N -0.784 119.593 120.400 -0.039 0.000 2.449 784 D HA 0.487 5.125 4.640 -0.004 0.000 0.250 784 D C -1.126 175.159 176.300 -0.026 0.000 1.050 784 D CA -0.670 53.312 54.000 -0.030 0.000 1.024 784 D CB 1.740 42.522 40.800 -0.030 0.000 1.218 784 D HN -0.074 nan 8.370 nan 0.000 0.566 785 S N 0.116 115.805 115.700 -0.019 0.000 2.572 785 S HA 0.607 5.075 4.470 -0.004 0.000 0.274 785 S C -0.621 173.972 174.600 -0.012 0.000 1.150 785 S CA -0.462 57.728 58.200 -0.016 0.000 0.944 785 S CB 1.534 64.725 63.200 -0.014 0.000 1.071 785 S HN 0.513 nan 8.310 nan 0.000 0.479 786 S N 2.720 118.413 115.700 -0.011 0.000 7.214 786 S HA 0.188 4.656 4.470 -0.004 0.000 0.053 786 S C -1.269 173.326 174.600 -0.009 0.000 1.473 786 S CA -0.099 58.096 58.200 -0.008 0.000 1.050 786 S CB -0.506 62.690 63.200 -0.006 0.000 1.190 786 S HN 0.574 nan 8.310 nan 0.000 0.542 787 K N 1.423 121.818 120.400 -0.009 0.000 2.313 787 K HA 0.416 4.734 4.320 -0.004 0.000 0.235 787 K C -1.227 175.366 176.600 -0.011 0.000 1.035 787 K CA -0.788 55.493 56.287 -0.010 0.000 0.868 787 K CB 0.759 33.253 32.500 -0.010 0.000 1.232 787 K HN 0.441 nan 8.250 nan 0.000 0.459 788 D N 1.467 121.861 120.400 -0.011 0.000 2.548 788 D HA -0.041 4.597 4.640 -0.004 0.000 0.231 788 D C -1.758 174.534 176.300 -0.014 0.000 1.142 788 D CA -0.832 53.161 54.000 -0.011 0.000 0.866 788 D CB 0.896 41.693 40.800 -0.006 0.000 1.190 788 D HN 0.099 nan 8.370 nan 0.000 0.469 789 P HA -0.142 nan 4.420 nan 0.000 0.231 789 P C 1.248 178.528 177.300 -0.033 0.000 1.154 789 P CA 0.467 63.540 63.100 -0.045 0.000 0.762 789 P CB 0.199 31.858 31.700 -0.068 0.000 0.790 790 I N -0.044 120.526 120.570 0.001 0.000 2.133 790 I HA -0.178 3.990 4.170 -0.004 0.000 0.238 790 I C 1.648 177.810 176.117 0.075 0.000 1.074 790 I CA 1.654 62.978 61.300 0.041 0.000 1.342 790 I CB -1.637 36.383 38.000 0.032 0.000 1.053 790 I HN 0.042 nan 8.210 nan 0.000 0.404 791 D N 0.899 121.324 120.400 0.042 0.000 2.263 791 D HA -0.094 4.543 4.640 -0.004 0.000 0.208 791 D C 2.331 178.692 176.300 0.102 0.000 0.971 791 D CA 0.785 54.825 54.000 0.067 0.000 0.867 791 D CB 0.034 40.842 40.800 0.012 0.000 0.929 791 D HN 0.202 nan 8.370 nan 0.000 0.492 792 V N 1.286 121.227 119.914 0.046 0.000 2.488 792 V HA -0.133 3.985 4.120 -0.004 0.000 0.246 792 V C 1.897 177.994 176.094 0.006 0.000 1.046 792 V CA 1.180 63.487 62.300 0.012 0.000 1.053 792 V CB -0.292 31.510 31.823 -0.035 0.000 0.679 792 V HN 0.123 nan 8.190 nan 0.000 0.458 793 N N -0.730 117.972 118.700 0.003 0.000 2.368 793 N HA -0.071 4.667 4.740 -0.004 0.000 0.176 793 N C 1.700 177.320 175.510 0.184 0.000 1.021 793 N CA 0.929 53.978 53.050 -0.002 0.000 0.888 793 N CB -0.382 37.981 38.487 -0.207 0.000 0.995 793 N HN 0.601 nan 8.380 nan 0.000 0.437 794 Y N 2.840 123.189 120.300 0.083 0.000 2.128 794 Y HA -0.255 4.292 4.550 -0.004 0.000 0.284 794 Y C 2.291 178.224 175.900 0.054 0.000 1.154 794 Y CA 2.151 60.294 58.100 0.073 0.000 1.149 794 Y CB -0.178 38.301 38.460 0.031 0.000 0.976 794 Y HN 0.237 nan 8.280 nan 0.000 0.505 795 E N -0.054 120.192 120.200 0.077 0.000 2.204 795 E HA -0.191 4.156 4.350 -0.004 0.000 0.194 795 E C 1.851 178.412 176.600 -0.064 0.000 0.989 795 E CA 1.357 57.742 56.400 -0.024 0.000 0.824 795 E CB -0.393 29.351 29.700 0.073 0.000 0.756 795 E HN 0.485 nan 8.360 nan 0.000 0.477 796 K N 0.888 121.280 120.400 -0.014 0.000 2.147 796 K HA -0.041 4.277 4.320 -0.004 0.000 0.205 796 K C 2.210 178.807 176.600 -0.005 0.000 1.049 796 K CA 1.164 57.454 56.287 0.006 0.000 0.936 796 K CB -0.160 32.364 32.500 0.041 0.000 0.722 796 K HN 0.207 nan 8.250 nan 0.000 0.446 797 L N 1.046 122.246 121.223 -0.039 0.000 2.191 797 L HA -0.110 4.228 4.340 -0.004 0.000 0.212 797 L C 0.308 177.108 176.870 -0.116 0.000 1.103 797 L CA 0.679 55.474 54.840 -0.075 0.000 0.769 797 L CB -0.527 41.448 42.059 -0.141 0.000 0.908 797 L HN 0.186 nan 8.230 nan 0.000 0.438 798 K N 0.637 120.942 120.400 -0.159 0.000 3.096 798 K HA -0.185 4.133 4.320 -0.004 0.000 0.266 798 K C 0.198 176.718 176.600 -0.132 0.000 1.043 798 K CA 1.078 57.290 56.287 -0.125 0.000 0.758 798 K CB -2.418 30.044 32.500 -0.064 0.000 1.260 798 K HN 0.483 nan 8.250 nan 0.000 0.481 799 T N -0.629 113.797 114.554 -0.213 0.000 3.011 799 T HA 0.272 4.620 4.350 -0.004 0.000 0.303 799 T C -1.160 173.437 174.700 -0.171 0.000 0.997 799 T CA -0.794 61.214 62.100 -0.153 0.000 1.007 799 T CB 1.767 70.564 68.868 -0.118 0.000 1.017 799 T HN 0.182 nan 8.240 nan 0.000 0.443 800 D N 3.748 124.119 120.400 -0.048 0.000 2.425 800 D HA 0.351 4.989 4.640 -0.004 0.000 0.247 800 D C -0.208 176.147 176.300 0.091 0.000 1.147 800 D CA 0.192 54.231 54.000 0.065 0.000 0.879 800 D CB 0.362 41.204 40.800 0.071 0.000 1.179 800 D HN 0.564 nan 8.370 nan 0.000 0.456 801 I N 4.021 124.722 120.570 0.217 0.000 2.466 801 I HA 0.366 4.534 4.170 -0.004 0.000 0.289 801 I C -0.208 176.000 176.117 0.152 0.000 1.026 801 I CA -0.951 60.444 61.300 0.157 0.000 1.078 801 I CB 1.538 39.621 38.000 0.140 0.000 1.249 801 I HN 0.120 nan 8.210 nan 0.000 0.429 802 K N 5.237 125.740 120.400 0.172 0.000 2.464 802 K HA 0.519 4.837 4.320 -0.004 0.000 0.253 802 K C -0.963 175.809 176.600 0.286 0.000 0.933 802 K CA -0.814 55.580 56.287 0.180 0.000 0.801 802 K CB 2.965 35.547 32.500 0.137 0.000 1.271 802 K HN 0.251 nan 8.250 nan 0.000 0.430 803 V N 1.784 121.856 119.914 0.263 0.000 2.614 803 V HA 0.146 4.264 4.120 -0.004 0.000 0.291 803 V C 0.361 176.540 176.094 0.141 0.000 1.049 803 V CA -0.805 61.653 62.300 0.263 0.000 1.038 803 V CB 1.317 33.255 31.823 0.193 0.000 0.980 803 V HN 0.373 nan 8.190 nan 0.000 0.481 804 V N 4.173 124.134 119.914 0.079 0.000 2.348 804 V HA 0.136 4.254 4.120 -0.004 0.000 0.270 804 V C 0.339 176.426 176.094 -0.010 0.000 1.037 804 V CA -0.400 61.921 62.300 0.036 0.000 0.872 804 V CB 1.151 32.973 31.823 -0.001 0.000 1.002 804 V HN 1.044 nan 8.190 nan 0.000 0.464 805 D N 3.957 124.361 120.400 0.007 0.000 2.586 805 D HA -0.079 4.559 4.640 -0.004 0.000 0.234 805 D C 1.466 177.751 176.300 -0.025 0.000 1.132 805 D CA 0.576 54.574 54.000 -0.004 0.000 0.860 805 D CB 0.568 41.371 40.800 0.006 0.000 1.159 805 D HN 0.508 nan 8.370 nan 0.000 0.490 806 R N 2.477 122.958 120.500 -0.031 0.000 2.134 806 R HA -0.197 4.141 4.340 -0.004 0.000 0.248 806 R C 0.265 176.547 176.300 -0.030 0.000 1.143 806 R CA 1.899 57.976 56.100 -0.038 0.000 0.957 806 R CB 0.061 30.343 30.300 -0.031 0.000 0.867 806 R HN 0.563 nan 8.270 nan 0.000 0.441 807 D N 0.215 120.603 120.400 -0.019 0.000 2.460 807 D HA 0.014 4.651 4.640 -0.004 0.000 0.229 807 D C -0.307 175.985 176.300 -0.014 0.000 1.170 807 D CA 0.149 54.140 54.000 -0.016 0.000 0.827 807 D CB 0.578 41.373 40.800 -0.010 0.000 0.973 807 D HN 0.127 nan 8.370 nan 0.000 0.496 808 S N 0.697 116.386 115.700 -0.018 0.000 2.548 808 S HA 0.001 4.469 4.470 -0.004 0.000 0.277 808 S C 1.450 176.037 174.600 -0.022 0.000 1.315 808 S CA -0.531 57.661 58.200 -0.015 0.000 1.050 808 S CB 2.017 65.209 63.200 -0.014 0.000 0.918 808 S HN 0.228 nan 8.310 nan 0.000 0.497 809 E N 3.314 123.505 120.200 -0.014 0.000 2.108 809 E HA -0.311 4.036 4.350 -0.004 0.000 0.203 809 E C 1.326 177.906 176.600 -0.033 0.000 1.022 809 E CA 2.219 58.609 56.400 -0.017 0.000 0.823 809 E CB -0.362 29.334 29.700 -0.007 0.000 0.744 809 E HN 0.942 nan 8.360 nan 0.000 0.456 810 E N 0.452 120.624 120.200 -0.046 0.000 2.130 810 E HA -0.225 4.123 4.350 -0.004 0.000 0.196 810 E C 2.179 178.700 176.600 -0.131 0.000 0.998 810 E CA 1.041 57.380 56.400 -0.101 0.000 0.806 810 E CB -0.297 29.319 29.700 -0.141 0.000 0.738 810 E HN 0.463 nan 8.360 nan 0.000 0.459 811 A N 1.750 124.508 122.820 -0.102 0.000 1.908 811 A HA -0.282 4.036 4.320 -0.004 0.000 0.218 811 A C 2.122 179.674 177.584 -0.054 0.000 1.181 811 A CA 1.704 53.687 52.037 -0.090 0.000 0.627 811 A CB -0.489 18.471 19.000 -0.066 0.000 0.818 811 A HN 0.279 nan 8.150 nan 0.000 0.445 812 E N -0.405 119.773 120.200 -0.037 0.000 2.204 812 E HA -0.124 4.223 4.350 -0.004 0.000 0.194 812 E C 1.806 178.403 176.600 -0.005 0.000 0.989 812 E CA 0.932 57.322 56.400 -0.016 0.000 0.824 812 E CB -0.134 29.558 29.700 -0.013 0.000 0.756 812 E HN 0.722 nan 8.360 nan 0.000 0.477 813 I N 0.516 121.075 120.570 -0.019 0.000 2.339 813 I HA -0.207 3.961 4.170 -0.004 0.000 0.245 813 I C 2.379 178.526 176.117 0.049 0.000 1.096 813 I CA 0.552 61.852 61.300 0.000 0.000 1.408 813 I CB -0.181 37.806 38.000 -0.022 0.000 1.092 813 I HN 0.120 nan 8.210 nan 0.000 0.423 814 I N 0.594 121.163 120.570 -0.001 0.000 2.163 814 I HA -0.317 3.850 4.170 -0.004 0.000 0.243 814 I C 2.791 179.008 176.117 0.167 0.000 1.085 814 I CA 1.494 62.827 61.300 0.054 0.000 1.347 814 I CB -0.530 37.417 38.000 -0.088 0.000 1.044 814 I HN 0.195 nan 8.210 nan 0.000 0.408 815 R N 0.766 121.317 120.500 0.085 0.000 2.083 815 R HA -0.216 4.122 4.340 -0.004 0.000 0.237 815 R C 2.371 178.747 176.300 0.127 0.000 1.137 815 R CA 1.556 57.709 56.100 0.088 0.000 0.951 815 R CB -0.319 29.999 30.300 0.030 0.000 0.851 815 R HN 0.312 nan 8.270 nan 0.000 0.434 816 K N -0.194 120.272 120.400 0.109 0.000 2.020 816 K HA -0.260 4.058 4.320 -0.004 0.000 0.212 816 K C 2.088 178.802 176.600 0.190 0.000 1.050 816 K CA 1.797 58.146 56.287 0.103 0.000 0.929 816 K CB -0.363 32.170 32.500 0.055 0.000 0.714 816 K HN 0.061 nan 8.250 nan 0.000 0.443 817 Y N 1.294 121.663 120.300 0.114 0.000 2.069 817 Y HA -0.321 4.228 4.550 -0.003 0.000 0.278 817 Y C 2.121 178.192 175.900 0.285 0.000 1.175 817 Y CA 1.466 59.687 58.100 0.203 0.000 1.134 817 Y CB -0.812 37.781 38.460 0.222 0.000 0.965 817 Y HN -0.111 nan 8.280 nan 0.000 0.498 818 V N 0.377 120.591 119.914 0.501 0.000 2.214 818 V HA -0.383 3.734 4.120 -0.004 0.000 0.247 818 V C 2.447 178.650 176.094 0.182 0.000 1.051 818 V CA 2.582 65.022 62.300 0.234 0.000 1.003 818 V CB -0.778 31.096 31.823 0.085 0.000 0.635 818 V HN 0.330 nan 8.190 nan 0.000 0.447 819 K N -0.435 120.051 120.400 0.143 0.000 2.173 819 K HA -0.262 4.056 4.320 -0.004 0.000 0.207 819 K C 1.802 178.467 176.600 0.108 0.000 1.046 819 K CA 2.147 58.493 56.287 0.098 0.000 0.929 819 K CB -0.129 32.404 32.500 0.056 0.000 0.720 819 K HN 0.514 nan 8.250 nan 0.000 0.453 820 N N -0.584 118.203 118.700 0.145 0.000 2.197 820 N HA -0.081 4.657 4.740 -0.004 0.000 0.184 820 N C 1.080 176.685 175.510 0.159 0.000 1.030 820 N CA 1.642 54.767 53.050 0.124 0.000 0.851 820 N CB -0.099 38.449 38.487 0.102 0.000 1.003 820 N HN 0.238 nan 8.380 nan 0.000 0.430 821 T N -1.520 113.185 114.554 0.250 0.000 3.393 821 T HA 0.013 4.361 4.350 -0.004 0.000 0.248 821 T C 0.031 174.811 174.700 0.133 0.000 0.992 821 T CA -0.237 62.016 62.100 0.255 0.000 0.929 821 T CB -0.740 68.427 68.868 0.499 0.000 1.065 821 T HN 0.112 nan 8.240 nan 0.000 0.597 822 H N 1.985 121.054 119.070 -0.003 0.000 2.640 822 H HA 0.644 5.198 4.556 -0.004 0.000 0.297 822 H C 0.103 175.339 175.328 -0.152 0.000 1.073 822 H CA -1.153 54.839 56.048 -0.094 0.000 1.305 822 H CB 0.548 30.256 29.762 -0.089 0.000 1.404 822 H HN 0.459 nan 8.280 nan 0.000 0.459 823 A N 3.974 126.733 122.820 -0.101 0.000 2.531 823 A HA -0.003 4.315 4.320 -0.004 0.000 0.236 823 A C 1.662 179.176 177.584 -0.118 0.000 1.062 823 A CA 0.673 52.523 52.037 -0.312 0.000 0.760 823 A CB 0.040 18.319 19.000 -1.202 0.000 0.995 823 A HN 0.897 nan 8.150 nan 0.000 0.501 824 T N 0.630 115.157 114.554 -0.046 0.000 2.904 824 T HA -0.120 4.228 4.350 -0.004 0.000 0.267 824 T C 1.776 176.476 174.700 -0.000 0.000 1.059 824 T CA 2.290 64.380 62.100 -0.016 0.000 1.137 824 T CB -0.603 68.276 68.868 0.018 0.000 0.879 824 T HN 1.015 nan 8.240 nan 0.000 0.467 825 T N -1.345 113.227 114.554 0.029 0.000 3.113 825 T HA 0.010 4.358 4.350 -0.004 0.000 0.263 825 T C 0.783 175.612 174.700 0.214 0.000 1.143 825 T CA 0.605 62.781 62.100 0.128 0.000 1.090 825 T CB -0.709 68.306 68.868 0.245 0.000 0.922 825 T HN 0.668 nan 8.240 nan 0.000 0.521 826 H N 2.253 121.303 119.070 -0.034 0.000 2.498 826 H HA 0.260 4.814 4.556 -0.003 0.000 0.239 826 H C 0.525 175.712 175.328 -0.234 0.000 1.586 826 H CA -0.734 55.218 56.048 -0.160 0.000 1.164 826 H CB -0.070 29.546 29.762 -0.243 0.000 1.597 826 H HN 0.382 nan 8.280 nan 0.000 0.516 827 N N 0.387 119.060 118.700 -0.045 0.000 2.313 827 N HA 0.008 4.746 4.740 -0.004 0.000 0.207 827 N C 1.040 176.497 175.510 -0.087 0.000 1.141 827 N CA 0.002 52.994 53.050 -0.097 0.000 0.830 827 N CB 0.394 38.851 38.487 -0.049 0.000 1.008 827 N HN 0.310 nan 8.380 nan 0.000 0.481 828 A N -0.309 122.448 122.820 -0.104 0.000 2.370 828 A HA 0.326 4.644 4.320 -0.004 0.000 0.238 828 A C -0.660 176.989 177.584 0.109 0.000 1.289 828 A CA -0.358 51.710 52.037 0.051 0.000 0.885 828 A CB -0.716 18.381 19.000 0.162 0.000 0.961 828 A HN 0.492 nan 8.150 nan 0.000 0.499 829 Y N -4.094 116.186 120.300 -0.032 0.000 2.554 829 Y HA 0.533 5.081 4.550 -0.003 0.000 0.338 829 Y C -1.360 174.493 175.900 -0.077 0.000 1.247 829 Y CA -2.072 55.925 58.100 -0.173 0.000 1.255 829 Y CB -0.331 37.819 38.460 -0.517 0.000 1.346 829 Y HN 0.057 nan 8.280 nan 0.000 0.481 830 D N 1.858 122.322 120.400 0.107 0.000 2.506 830 D HA 0.774 5.412 4.640 -0.004 0.000 0.272 830 D C -1.224 175.135 176.300 0.098 0.000 1.214 830 D CA -0.381 53.644 54.000 0.042 0.000 1.067 830 D CB 1.094 41.879 40.800 -0.025 0.000 1.117 830 D HN 0.698 nan 8.370 nan 0.000 0.578 831 L N 0.939 122.170 121.223 0.013 0.000 2.464 831 L HA 0.481 4.819 4.340 -0.004 0.000 0.266 831 L C -1.192 175.622 176.870 -0.092 0.000 0.965 831 L CA -0.859 53.923 54.840 -0.097 0.000 0.833 831 L CB 2.007 44.009 42.059 -0.095 0.000 1.296 831 L HN 0.405 nan 8.230 nan 0.000 0.405 832 E N 1.860 121.986 120.200 -0.123 0.000 2.246 832 E HA 0.342 4.690 4.350 -0.004 0.000 0.266 832 E C -1.309 175.233 176.600 -0.096 0.000 0.880 832 E CA -0.556 55.795 56.400 -0.082 0.000 0.762 832 E CB 2.316 31.984 29.700 -0.053 0.000 1.180 832 E HN 0.234 nan 8.360 nan 0.000 0.416 833 V N 7.319 127.185 119.914 -0.080 0.000 2.341 833 V HA 0.021 4.139 4.120 -0.004 0.000 0.248 833 V C 1.420 177.464 176.094 -0.083 0.000 1.107 833 V CA -0.066 62.183 62.300 -0.085 0.000 1.069 833 V CB -0.167 31.615 31.823 -0.068 0.000 1.177 833 V HN 0.804 nan 8.190 nan 0.000 0.492 834 I N 1.862 122.384 120.570 -0.080 0.000 2.286 834 I HA -0.022 4.146 4.170 -0.004 0.000 0.248 834 I C 0.733 176.784 176.117 -0.110 0.000 1.115 834 I CA 1.495 62.755 61.300 -0.067 0.000 1.392 834 I CB -0.225 37.754 38.000 -0.035 0.000 1.065 834 I HN 0.550 nan 8.210 nan 0.000 0.418 835 D N -0.938 119.353 120.400 -0.183 0.000 2.661 835 D HA 0.518 5.156 4.640 -0.004 0.000 0.228 835 D C -0.680 175.315 176.300 -0.508 0.000 1.210 835 D CA -0.289 53.486 54.000 -0.374 0.000 0.826 835 D CB 2.968 43.481 40.800 -0.477 0.000 1.542 835 D HN -0.204 nan 8.370 nan 0.000 0.447 836 I N 1.480 121.663 120.570 -0.645 0.000 2.499 836 I HA 0.431 4.599 4.170 -0.004 0.000 0.288 836 I C -1.120 174.667 176.117 -0.549 0.000 1.048 836 I CA -0.662 60.365 61.300 -0.456 0.000 1.062 836 I CB 1.382 39.251 38.000 -0.219 0.000 1.238 836 I HN 0.121 nan 8.210 nan 0.000 0.426 837 F N 3.859 123.885 119.950 0.127 0.000 2.577 837 F HA 0.493 5.017 4.527 -0.004 0.000 0.318 837 F C -0.002 175.955 175.800 0.262 0.000 1.065 837 F CA -1.151 56.939 58.000 0.150 0.000 0.929 837 F CB 1.787 40.851 39.000 0.107 0.000 1.237 837 F HN 0.222 nan 8.300 nan 0.000 0.468 838 K N 4.268 124.921 120.400 0.422 0.000 2.473 838 K HA 0.505 4.822 4.320 -0.004 0.000 0.246 838 K C -1.070 175.598 176.600 0.113 0.000 1.011 838 K CA -0.421 56.021 56.287 0.260 0.000 0.984 838 K CB 0.217 32.881 32.500 0.274 0.000 1.250 838 K HN 0.596 nan 8.250 nan 0.000 0.454 839 I N 0.060 120.653 120.570 0.039 0.000 2.664 839 I HA 0.529 4.697 4.170 -0.004 0.000 0.308 839 I C -0.806 175.281 176.117 -0.049 0.000 0.984 839 I CA -0.545 60.765 61.300 0.016 0.000 1.213 839 I CB 1.602 39.622 38.000 0.033 0.000 1.379 839 I HN 0.808 nan 8.210 nan 0.000 0.501 840 E N 3.594 123.774 120.200 -0.033 0.000 2.908 840 E HA 0.311 4.659 4.350 -0.004 0.000 0.291 840 E C -0.953 175.622 176.600 -0.043 0.000 1.154 840 E CA -0.523 55.848 56.400 -0.048 0.000 0.784 840 E CB 0.823 30.504 29.700 -0.032 0.000 1.500 840 E HN 0.568 nan 8.360 nan 0.000 0.382 841 R N 2.043 122.512 120.500 -0.051 0.000 2.504 841 R HA -0.042 4.296 4.340 -0.004 0.000 0.291 841 R C 0.272 176.550 176.300 -0.036 0.000 0.974 841 R CA 0.435 56.507 56.100 -0.048 0.000 1.077 841 R CB 0.415 30.686 30.300 -0.048 0.000 0.926 841 R HN 0.500 nan 8.270 nan 0.000 0.407 842 E N 1.740 121.920 120.200 -0.034 0.000 2.465 842 E HA -0.081 4.267 4.350 -0.004 0.000 0.260 842 E C 0.883 177.476 176.600 -0.011 0.000 0.980 842 E CA 1.064 57.452 56.400 -0.021 0.000 0.927 842 E CB 0.444 30.130 29.700 -0.024 0.000 0.934 842 E HN 0.792 nan 8.360 nan 0.000 0.459 843 G N 4.583 113.383 108.800 -0.000 0.000 2.383 843 G HA2 -0.444 3.514 3.960 -0.004 0.000 0.229 843 G HA3 -0.444 3.514 3.960 -0.004 0.000 0.229 843 G C 0.931 175.845 174.900 0.023 0.000 1.089 843 G CA 0.584 45.690 45.100 0.011 0.000 0.640 843 G HN 0.721 nan 8.290 nan 0.000 0.510 844 E N 0.300 120.508 120.200 0.012 0.000 2.331 844 E HA -0.119 4.229 4.350 -0.004 0.000 0.199 844 E C 2.346 178.977 176.600 0.053 0.000 1.008 844 E CA 1.805 58.219 56.400 0.022 0.000 0.843 844 E CB -0.571 29.114 29.700 -0.024 0.000 0.761 844 E HN 0.878 nan 8.360 nan 0.000 0.507 845 C N 0.096 119.421 119.300 0.041 0.000 2.432 845 C HA -0.017 4.441 4.460 -0.004 0.000 0.280 845 C C 2.568 177.629 174.990 0.119 0.000 1.353 845 C CA 1.342 60.402 59.018 0.070 0.000 1.766 845 C CB -0.734 27.028 27.740 0.037 0.000 1.924 845 C HN 0.655 nan 8.230 nan 0.000 0.509 846 Q N -0.144 119.710 119.800 0.090 0.000 2.396 846 Q HA 0.077 4.415 4.340 -0.004 0.000 0.220 846 Q C 2.301 178.353 176.000 0.087 0.000 0.900 846 Q CA 0.143 55.991 55.803 0.074 0.000 0.925 846 Q CB -0.050 28.710 28.738 0.037 0.000 1.065 846 Q HN 0.825 nan 8.270 nan 0.000 0.535 847 R N -1.081 119.489 120.500 0.117 0.000 2.316 847 R HA -0.099 4.239 4.340 -0.004 0.000 0.202 847 R C 1.313 177.774 176.300 0.269 0.000 1.029 847 R CA 1.103 57.290 56.100 0.144 0.000 1.018 847 R CB -0.301 30.075 30.300 0.127 0.000 0.888 847 R HN 0.247 nan 8.270 nan 0.000 0.471 848 Y N 1.070 121.448 120.300 0.129 0.000 2.522 848 Y HA 0.218 4.766 4.550 -0.003 0.000 0.277 848 Y C 1.887 177.882 175.900 0.159 0.000 1.104 848 Y CA 0.175 58.400 58.100 0.208 0.000 1.260 848 Y CB 0.228 38.745 38.460 0.095 0.000 1.151 848 Y HN -0.100 nan 8.280 nan 0.000 0.539 849 K N 1.324 121.736 120.400 0.020 0.000 2.097 849 K HA -0.205 4.113 4.320 -0.004 0.000 0.214 849 K C -0.980 175.469 176.600 -0.252 0.000 1.052 849 K CA 2.569 58.794 56.287 -0.102 0.000 0.932 849 K CB -1.475 31.003 32.500 -0.036 0.000 0.716 849 K HN 0.254 nan 8.250 nan 0.000 0.455 850 P HA -0.099 nan 4.420 nan 0.000 0.221 850 P C 0.401 177.290 177.300 -0.686 0.000 1.145 850 P CA 1.130 63.917 63.100 -0.520 0.000 0.795 850 P CB 0.029 31.325 31.700 -0.673 0.000 0.775 851 F N -1.310 118.415 119.950 -0.375 0.000 2.727 851 F HA 0.226 4.751 4.527 -0.003 0.000 0.302 851 F C 1.875 177.378 175.800 -0.495 0.000 1.097 851 F CA 0.181 57.931 58.000 -0.416 0.000 1.330 851 F CB -0.337 38.405 39.000 -0.430 0.000 1.084 851 F HN -0.214 nan 8.300 nan 0.000 0.578 852 K N 0.222 120.376 120.400 -0.410 0.000 2.525 852 K HA -0.067 4.251 4.320 -0.004 0.000 0.192 852 K C 1.482 178.014 176.600 -0.114 0.000 1.029 852 K CA 0.500 56.626 56.287 -0.269 0.000 1.029 852 K CB 0.186 32.575 32.500 -0.185 0.000 0.814 852 K HN 0.154 nan 8.250 nan 0.000 0.503 853 Q N 0.047 119.775 119.800 -0.120 0.000 2.376 853 Q HA 0.049 4.387 4.340 -0.004 0.000 0.206 853 Q C 0.604 176.606 176.000 0.003 0.000 0.921 853 Q CA 0.117 55.884 55.803 -0.060 0.000 0.911 853 Q CB 0.020 28.704 28.738 -0.090 0.000 1.032 853 Q HN 0.158 nan 8.270 nan 0.000 0.510 854 L N 1.904 123.126 121.223 -0.001 0.000 2.435 854 L HA -0.049 4.289 4.340 -0.004 0.000 0.258 854 L C 0.679 177.635 176.870 0.142 0.000 1.257 854 L CA 0.590 55.472 54.840 0.071 0.000 0.823 854 L CB 0.106 42.162 42.059 -0.006 0.000 1.111 854 L HN 0.317 nan 8.230 nan 0.000 0.543 855 H N -0.232 118.887 119.070 0.082 0.000 2.731 855 H HA 0.395 4.949 4.556 -0.003 0.000 0.368 855 H C -0.297 175.078 175.328 0.078 0.000 1.168 855 H CA -0.923 55.166 56.048 0.068 0.000 1.181 855 H CB 0.717 30.518 29.762 0.065 0.000 1.743 855 H HN 0.574 nan 8.280 nan 0.000 0.547 856 N N -0.150 118.585 118.700 0.059 0.000 2.816 856 N HA -0.176 4.562 4.740 -0.004 0.000 0.247 856 N C -0.873 174.625 175.510 -0.019 0.000 1.100 856 N CA 0.570 53.623 53.050 0.005 0.000 0.687 856 N CB -0.793 37.667 38.487 -0.046 0.000 1.003 856 N HN 0.730 nan 8.380 nan 0.000 0.554 857 R N 0.760 121.264 120.500 0.007 0.000 2.308 857 R HA 0.583 4.921 4.340 -0.004 0.000 0.305 857 R C 0.334 176.618 176.300 -0.027 0.000 1.053 857 R CA -0.536 55.566 56.100 0.005 0.000 0.957 857 R CB 1.185 31.525 30.300 0.067 0.000 1.022 857 R HN 0.362 nan 8.270 nan 0.000 0.461 858 R N 2.241 122.687 120.500 -0.089 0.000 2.734 858 R HA 0.345 4.683 4.340 -0.004 0.000 0.271 858 R C -1.157 175.044 176.300 -0.166 0.000 1.021 858 R CA -1.030 55.005 56.100 -0.108 0.000 0.893 858 R CB 1.148 31.381 30.300 -0.111 0.000 1.244 858 R HN 0.455 nan 8.270 nan 0.000 0.464 859 L N 2.669 123.824 121.223 -0.114 0.000 2.315 859 L HA 0.400 4.738 4.340 -0.004 0.000 0.283 859 L C -0.536 176.221 176.870 -0.189 0.000 1.089 859 L CA -0.288 54.474 54.840 -0.130 0.000 0.833 859 L CB 0.536 42.581 42.059 -0.023 0.000 1.170 859 L HN 0.417 nan 8.230 nan 0.000 0.442 860 L N 2.518 123.576 121.223 -0.275 0.000 2.388 860 L HA 0.445 4.783 4.340 -0.004 0.000 0.264 860 L C -0.790 176.097 176.870 0.029 0.000 0.998 860 L CA -0.714 54.004 54.840 -0.204 0.000 0.817 860 L CB 2.154 44.013 42.059 -0.334 0.000 1.338 860 L HN 0.478 nan 8.230 nan 0.000 0.414 861 W N 0.115 121.511 121.300 0.160 0.000 2.161 861 W HA 0.390 5.048 4.660 -0.004 0.000 0.344 861 W C -0.012 176.660 176.519 0.255 0.000 1.262 861 W CA 0.244 57.679 57.345 0.150 0.000 1.270 861 W CB 0.528 30.003 29.460 0.024 0.000 1.126 861 W HN 0.415 nan 8.180 nan 0.000 0.598 862 H N -0.096 119.188 119.070 0.356 0.000 3.149 862 H HA 0.433 4.986 4.556 -0.004 0.000 0.334 862 H C -0.520 174.896 175.328 0.148 0.000 1.000 862 H CA -0.495 55.580 56.048 0.045 0.000 1.415 862 H CB 0.753 30.375 29.762 -0.234 0.000 1.819 862 H HN 0.508 nan 8.280 nan 0.000 0.486 863 G N 2.816 111.467 108.800 -0.249 0.000 2.470 863 G HA2 0.510 4.467 3.960 -0.004 0.000 0.320 863 G HA3 0.510 4.467 3.960 -0.004 0.000 0.320 863 G C -1.092 173.760 174.900 -0.081 0.000 1.245 863 G CA -0.253 44.845 45.100 -0.003 0.000 0.935 863 G HN 0.611 nan 8.290 nan 0.000 0.476 864 S N 0.560 116.338 115.700 0.129 0.000 2.794 864 S HA 0.633 5.101 4.470 -0.004 0.000 0.299 864 S C -0.395 174.363 174.600 0.262 0.000 1.179 864 S CA -0.907 57.344 58.200 0.086 0.000 0.838 864 S CB 1.117 64.240 63.200 -0.129 0.000 1.206 864 S HN 0.541 nan 8.310 nan 0.000 0.523 865 R N 1.124 121.719 120.500 0.160 0.000 2.594 865 R HA 0.184 4.522 4.340 -0.004 0.000 0.272 865 R C 1.173 177.678 176.300 0.342 0.000 1.074 865 R CA 0.022 56.235 56.100 0.188 0.000 1.105 865 R CB 0.138 30.488 30.300 0.085 0.000 1.008 865 R HN 0.831 nan 8.270 nan 0.000 0.472 866 T N 0.667 115.380 114.554 0.265 0.000 2.701 866 T HA -0.129 4.219 4.350 -0.004 0.000 0.263 866 T C 1.623 176.449 174.700 0.209 0.000 1.040 866 T CA 2.250 64.501 62.100 0.253 0.000 1.147 866 T CB -0.145 68.779 68.868 0.093 0.000 0.865 866 T HN 0.793 nan 8.240 nan 0.000 0.426 867 T N -0.344 114.281 114.554 0.119 0.000 3.077 867 T HA -0.027 4.321 4.350 -0.004 0.000 0.269 867 T C 1.706 176.449 174.700 0.072 0.000 1.146 867 T CA 1.067 63.214 62.100 0.077 0.000 1.091 867 T CB -0.404 68.499 68.868 0.058 0.000 0.892 867 T HN 0.261 nan 8.240 nan 0.000 0.533 868 N N -0.096 118.663 118.700 0.099 0.000 2.405 868 N HA 0.276 5.014 4.740 -0.004 0.000 0.175 868 N C 0.926 176.400 175.510 -0.060 0.000 1.051 868 N CA -0.123 52.932 53.050 0.009 0.000 0.899 868 N CB -0.366 38.100 38.487 -0.035 0.000 1.000 868 N HN 0.390 nan 8.380 nan 0.000 0.451 869 F N 1.072 121.004 119.950 -0.030 0.000 2.234 869 F HA -0.009 4.516 4.527 -0.004 0.000 0.299 869 F C 2.235 177.965 175.800 -0.115 0.000 1.087 869 F CA 0.840 58.810 58.000 -0.050 0.000 1.340 869 F CB -0.420 38.559 39.000 -0.035 0.000 1.031 869 F HN 0.019 nan 8.300 nan 0.000 0.500 870 A N 0.264 123.054 122.820 -0.050 0.000 1.892 870 A HA -0.178 4.139 4.320 -0.004 0.000 0.218 870 A C 2.573 180.101 177.584 -0.093 0.000 1.188 870 A CA 2.074 53.981 52.037 -0.217 0.000 0.631 870 A CB -1.578 17.175 19.000 -0.412 0.000 0.822 870 A HN 0.406 nan 8.150 nan 0.000 0.447 871 G N -0.532 108.234 108.800 -0.056 0.000 2.430 871 G HA2 -0.059 3.899 3.960 -0.004 0.000 0.216 871 G HA3 -0.059 3.899 3.960 -0.004 0.000 0.216 871 G C 1.504 176.367 174.900 -0.061 0.000 1.146 871 G CA 0.862 45.941 45.100 -0.036 0.000 0.793 871 G HN 0.477 nan 8.290 nan 0.000 0.537 872 I N 0.360 120.866 120.570 -0.106 0.000 2.208 872 I HA -0.139 4.029 4.170 -0.004 0.000 0.245 872 I C 2.569 178.638 176.117 -0.079 0.000 1.097 872 I CA 0.859 62.072 61.300 -0.146 0.000 1.363 872 I CB -0.141 37.670 38.000 -0.314 0.000 1.051 872 I HN 0.127 nan 8.210 nan 0.000 0.413 873 L N 0.139 121.343 121.223 -0.030 0.000 2.240 873 L HA -0.108 4.230 4.340 -0.004 0.000 0.211 873 L C 2.654 179.501 176.870 -0.039 0.000 1.106 873 L CA 1.245 56.075 54.840 -0.015 0.000 0.793 873 L CB -0.341 41.719 42.059 0.003 0.000 0.927 873 L HN 0.354 nan 8.230 nan 0.000 0.446 874 S N -1.593 114.086 115.700 -0.036 0.000 2.458 874 S HA -0.035 4.432 4.470 -0.004 0.000 0.223 874 S C 1.655 176.239 174.600 -0.027 0.000 1.019 874 S CA 0.044 58.228 58.200 -0.028 0.000 0.937 874 S CB 0.148 63.345 63.200 -0.005 0.000 0.788 874 S HN 0.359 nan 8.310 nan 0.000 0.511 875 Q N 0.940 120.720 119.800 -0.034 0.000 2.246 875 Q HA 0.368 4.706 4.340 -0.004 0.000 0.222 875 Q C 1.089 177.059 176.000 -0.049 0.000 0.851 875 Q CA 0.523 56.305 55.803 -0.034 0.000 0.945 875 Q CB 0.575 29.296 28.738 -0.029 0.000 1.122 875 Q HN 0.660 nan 8.270 nan 0.000 0.508 876 G N 1.666 110.428 108.800 -0.063 0.000 2.814 876 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.677 876 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.677 876 G C -0.572 174.260 174.900 -0.114 0.000 1.429 876 G CA -0.716 44.336 45.100 -0.081 0.000 0.868 876 G HN 0.196 nan 8.290 nan 0.000 0.553 877 L N 1.016 122.145 121.223 -0.158 0.000 2.462 877 L HA 0.383 4.720 4.340 -0.004 0.000 0.272 877 L C 1.199 177.980 176.870 -0.149 0.000 1.166 877 L CA -0.145 54.562 54.840 -0.222 0.000 0.880 877 L CB 0.405 42.235 42.059 -0.381 0.000 1.142 877 L HN 0.556 nan 8.230 nan 0.000 0.473 878 R N 3.622 124.046 120.500 -0.127 0.000 2.892 878 R HA 0.611 4.949 4.340 -0.004 0.000 0.265 878 R C -0.607 175.635 176.300 -0.096 0.000 1.025 878 R CA -0.951 55.093 56.100 -0.093 0.000 0.982 878 R CB 2.088 32.347 30.300 -0.067 0.000 1.185 878 R HN 0.629 nan 8.270 nan 0.000 0.484 879 I N -0.162 120.352 120.570 -0.094 0.000 2.428 879 I HA 0.505 4.673 4.170 -0.004 0.000 0.296 879 I C 0.493 176.536 176.117 -0.123 0.000 0.985 879 I CA -0.953 60.274 61.300 -0.121 0.000 1.260 879 I CB 1.567 39.497 38.000 -0.116 0.000 1.389 879 I HN 0.529 nan 8.210 nan 0.000 0.484 880 A N 7.189 129.913 122.820 -0.160 0.000 2.609 880 A HA 0.185 4.502 4.320 -0.004 0.000 0.232 880 A C -1.855 175.609 177.584 -0.200 0.000 1.041 880 A CA -0.483 51.461 52.037 -0.155 0.000 0.753 880 A CB -0.983 17.967 19.000 -0.084 0.000 0.966 880 A HN 0.759 nan 8.150 nan 0.000 0.510 881 P HA 0.045 nan 4.420 nan 0.000 0.272 881 P C -2.165 175.011 177.300 -0.208 0.000 1.248 881 P CA -0.888 62.057 63.100 -0.259 0.000 0.799 881 P CB -0.177 31.310 31.700 -0.354 0.000 0.997 882 P HA -0.114 nan 4.420 nan 0.000 0.216 882 P C 1.369 178.633 177.300 -0.061 0.000 1.153 882 P CA 1.514 64.575 63.100 -0.064 0.000 0.844 882 P CB -0.092 31.588 31.700 -0.033 0.000 0.787 883 E N 0.381 120.538 120.200 -0.070 0.000 2.085 883 E HA -0.067 4.281 4.350 -0.004 0.000 0.194 883 E C 1.089 177.681 176.600 -0.014 0.000 0.994 883 E CA 0.827 57.223 56.400 -0.008 0.000 0.801 883 E CB -1.196 28.545 29.700 0.068 0.000 0.743 883 E HN 0.182 nan 8.360 nan 0.000 0.453 884 A N 2.408 125.100 122.820 -0.213 0.000 2.531 884 A HA 0.144 4.462 4.320 -0.004 0.000 0.236 884 A C -2.075 175.524 177.584 0.025 0.000 1.062 884 A CA -0.887 51.060 52.037 -0.151 0.000 0.760 884 A CB -0.280 18.444 19.000 -0.461 0.000 0.995 884 A HN -0.009 nan 8.150 nan 0.000 0.501 885 P HA 0.186 nan 4.420 nan 0.000 0.287 885 P C 1.076 178.418 177.300 0.070 0.000 1.281 885 P CA -0.175 62.958 63.100 0.056 0.000 0.781 885 P CB 1.222 32.935 31.700 0.022 0.000 0.903 886 V N 1.849 121.797 119.914 0.056 0.000 2.392 886 V HA -0.208 3.910 4.120 -0.004 0.000 0.249 886 V C 1.974 177.963 176.094 -0.173 0.000 1.059 886 V CA 2.278 64.611 62.300 0.055 0.000 1.051 886 V CB -2.569 29.274 31.823 0.033 0.000 0.658 886 V HN 0.417 nan 8.190 nan 0.000 0.455 887 T N 1.249 115.660 114.554 -0.238 0.000 2.848 887 T HA -0.104 4.243 4.350 -0.004 0.000 0.269 887 T C 1.714 176.226 174.700 -0.313 0.000 1.081 887 T CA 1.716 63.618 62.100 -0.330 0.000 1.125 887 T CB -0.772 68.022 68.868 -0.123 0.000 0.848 887 T HN 0.789 nan 8.240 nan 0.000 0.503 888 G N -0.784 107.811 108.800 -0.341 0.000 2.534 888 G HA2 0.069 4.026 3.960 -0.004 0.000 0.217 888 G HA3 0.069 4.026 3.960 -0.004 0.000 0.217 888 G C 0.032 174.462 174.900 -0.784 0.000 1.128 888 G CA 0.177 44.934 45.100 -0.570 0.000 0.784 888 G HN 0.476 nan 8.290 nan 0.000 0.542 889 Y N -1.998 118.217 120.300 -0.142 0.000 2.562 889 Y HA 0.502 5.050 4.550 -0.004 0.000 0.343 889 Y C 1.178 177.078 175.900 -0.001 0.000 1.025 889 Y CA -1.069 56.982 58.100 -0.082 0.000 1.082 889 Y CB 1.978 40.444 38.460 0.011 0.000 1.264 889 Y HN -0.104 nan 8.280 nan 0.000 0.478 890 M N 0.268 119.991 119.600 0.205 0.000 2.288 890 M HA 0.074 4.552 4.480 -0.004 0.000 0.266 890 M C -0.364 175.893 176.300 -0.071 0.000 1.072 890 M CA 1.942 57.259 55.300 0.029 0.000 1.132 890 M CB 0.232 32.705 32.600 -0.211 0.000 1.386 890 M HN 0.691 nan 8.290 nan 0.000 0.432 891 F N 0.745 121.012 119.950 0.529 0.000 2.814 891 F HA 0.515 5.040 4.527 -0.004 0.000 0.326 891 F C 0.643 176.715 175.800 0.455 0.000 1.159 891 F CA 0.054 58.302 58.000 0.413 0.000 1.234 891 F CB 0.258 39.422 39.000 0.273 0.000 1.016 891 F HN 0.264 nan 8.300 nan 0.000 0.510 892 G N 1.027 110.174 108.800 0.578 0.000 2.758 892 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.686 892 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.686 892 G C -0.462 174.617 174.900 0.298 0.000 1.389 892 G CA -1.231 44.132 45.100 0.438 0.000 0.845 892 G HN 0.174 nan 8.290 nan 0.000 0.572 893 K N 1.002 121.460 120.400 0.097 0.000 2.430 893 K HA 0.447 4.765 4.320 -0.004 0.000 0.280 893 K C 0.933 177.460 176.600 -0.120 0.000 1.063 893 K CA 1.075 57.227 56.287 -0.226 0.000 1.071 893 K CB 0.391 32.809 32.500 -0.138 0.000 0.899 893 K HN 1.254 nan 8.250 nan 0.000 0.473 894 G N 2.426 111.068 108.800 -0.265 0.000 2.561 894 G HA2 0.416 4.374 3.960 -0.004 0.000 0.310 894 G HA3 0.416 4.374 3.960 -0.004 0.000 0.310 894 G C -1.398 173.375 174.900 -0.212 0.000 1.292 894 G CA -0.945 43.903 45.100 -0.420 0.000 0.811 894 G HN 0.408 nan 8.290 nan 0.000 0.482 895 I N 0.810 121.244 120.570 -0.226 0.000 2.336 895 I HA 0.406 4.574 4.170 -0.004 0.000 0.292 895 I C -0.820 175.318 176.117 0.035 0.000 0.991 895 I CA -0.641 60.635 61.300 -0.040 0.000 1.227 895 I CB 1.323 39.307 38.000 -0.028 0.000 1.366 895 I HN 0.318 nan 8.210 nan 0.000 0.466 896 Y N 5.502 125.751 120.300 -0.085 0.000 2.403 896 Y HA 0.643 5.191 4.550 -0.003 0.000 0.323 896 Y C -0.329 175.532 175.900 -0.064 0.000 1.226 896 Y CA -0.618 57.506 58.100 0.040 0.000 1.235 896 Y CB 1.114 39.575 38.460 0.001 0.000 1.248 896 Y HN 0.287 nan 8.280 nan 0.000 0.489 897 F N -0.602 119.548 119.950 0.332 0.000 2.686 897 F HA 0.735 5.261 4.527 -0.003 0.000 0.311 897 F C -0.349 175.682 175.800 0.384 0.000 1.128 897 F CA -1.117 57.065 58.000 0.304 0.000 0.946 897 F CB 1.421 40.515 39.000 0.157 0.000 1.336 897 F HN 0.511 nan 8.300 nan 0.000 0.457 898 A N 0.189 123.344 122.820 0.558 0.000 2.486 898 A HA 0.715 5.033 4.320 -0.004 0.000 0.289 898 A C -1.146 176.736 177.584 0.496 0.000 1.176 898 A CA -0.373 51.985 52.037 0.534 0.000 0.757 898 A CB 1.268 20.519 19.000 0.418 0.000 1.337 898 A HN 0.774 nan 8.150 nan 0.000 0.423 899 D N -1.318 119.393 120.400 0.519 0.000 2.540 899 D HA 0.226 4.864 4.640 -0.004 0.000 0.229 899 D C -0.551 176.087 176.300 0.564 0.000 1.250 899 D CA 0.073 54.391 54.000 0.530 0.000 0.817 899 D CB 0.348 41.401 40.800 0.422 0.000 1.060 899 D HN 0.176 nan 8.370 nan 0.000 0.508 900 M N 1.631 121.480 119.600 0.415 0.000 1.987 900 M HA 0.187 4.665 4.480 -0.004 0.000 0.298 900 M C 1.050 177.326 176.300 -0.040 0.000 0.892 900 M CA -0.649 54.756 55.300 0.175 0.000 0.885 900 M CB 1.665 34.269 32.600 0.007 0.000 1.469 900 M HN -0.083 nan 8.290 nan 0.000 0.389 901 V N 2.933 122.654 119.914 -0.322 0.000 2.363 901 V HA -0.322 3.796 4.120 -0.004 0.000 0.254 901 V C 1.870 177.631 176.094 -0.555 0.000 1.074 901 V CA 3.066 64.742 62.300 -1.040 0.000 1.069 901 V CB 0.107 31.081 31.823 -1.415 0.000 0.659 901 V HN 0.908 nan 8.190 nan 0.000 0.455 902 S N -0.495 114.961 115.700 -0.405 0.000 2.370 902 S HA -0.282 4.186 4.470 -0.004 0.000 0.226 902 S C 1.895 176.509 174.600 0.023 0.000 1.033 902 S CA 1.967 60.031 58.200 -0.226 0.000 1.011 902 S CB -0.458 62.599 63.200 -0.237 0.000 0.852 902 S HN 0.757 nan 8.310 nan 0.000 0.457 903 K N 1.404 121.833 120.400 0.049 0.000 2.063 903 K HA -0.071 4.247 4.320 -0.004 0.000 0.208 903 K C 2.150 178.861 176.600 0.184 0.000 1.048 903 K CA 1.648 58.023 56.287 0.147 0.000 0.928 903 K CB -0.224 32.374 32.500 0.162 0.000 0.713 903 K HN 0.221 nan 8.250 nan 0.000 0.442 904 S N 0.219 115.996 115.700 0.128 0.000 2.414 904 S HA -0.015 4.452 4.470 -0.004 0.000 0.227 904 S C 1.928 176.600 174.600 0.120 0.000 1.022 904 S CA 0.732 59.036 58.200 0.173 0.000 0.958 904 S CB -0.145 63.117 63.200 0.103 0.000 0.797 904 S HN 0.513 nan 8.310 nan 0.000 0.493 905 A N 3.455 126.264 122.820 -0.017 0.000 1.859 905 A HA -0.229 4.089 4.320 -0.004 0.000 0.217 905 A C 1.840 179.487 177.584 0.105 0.000 1.198 905 A CA 1.823 53.880 52.037 0.034 0.000 0.629 905 A CB -1.006 17.965 19.000 -0.048 0.000 0.830 905 A HN 0.484 nan 8.150 nan 0.000 0.446 906 N N -1.086 117.611 118.700 -0.004 0.000 2.242 906 N HA -0.217 4.521 4.740 -0.004 0.000 0.191 906 N C 0.992 176.319 175.510 -0.303 0.000 1.005 906 N CA 1.654 54.584 53.050 -0.200 0.000 0.877 906 N CB -0.568 37.690 38.487 -0.381 0.000 0.983 906 N HN 0.695 nan 8.380 nan 0.000 0.439 907 Y N -0.446 119.857 120.300 0.006 0.000 2.471 907 Y HA 0.089 4.637 4.550 -0.004 0.000 0.286 907 Y C 1.801 177.817 175.900 0.193 0.000 1.188 907 Y CA -0.180 57.985 58.100 0.107 0.000 1.286 907 Y CB -0.104 38.367 38.460 0.018 0.000 1.072 907 Y HN 0.070 nan 8.280 nan 0.000 0.517 908 C N -1.312 118.112 119.300 0.206 0.000 2.618 908 C HA 0.037 4.495 4.460 -0.004 0.000 0.264 908 C C 0.360 175.416 174.990 0.110 0.000 1.334 908 C CA 0.022 59.143 59.018 0.173 0.000 1.731 908 C CB -1.752 26.085 27.740 0.162 0.000 1.852 908 C HN 0.601 nan 8.230 nan 0.000 0.566 909 H N 1.794 120.794 119.070 -0.116 0.000 2.506 909 H HA -0.147 4.407 4.556 -0.004 0.000 0.323 909 H C 0.707 175.905 175.328 -0.217 0.000 1.076 909 H CA 1.103 57.062 56.048 -0.147 0.000 1.108 909 H CB -1.394 28.323 29.762 -0.075 0.000 1.569 909 H HN 0.640 nan 8.280 nan 0.000 0.399 910 T N -2.525 111.829 114.554 -0.332 0.000 2.927 910 T HA 0.814 5.162 4.350 -0.004 0.000 0.281 910 T C 0.549 175.088 174.700 -0.269 0.000 0.998 910 T CA -0.432 61.439 62.100 -0.381 0.000 1.019 910 T CB 2.797 71.145 68.868 -0.867 0.000 1.061 910 T HN 0.239 nan 8.240 nan 0.000 0.518 911 S N -0.345 115.183 115.700 -0.287 0.000 2.685 911 S HA 0.320 4.788 4.470 -0.004 0.000 0.282 911 S C 0.829 175.050 174.600 -0.631 0.000 1.159 911 S CA -0.891 56.978 58.200 -0.552 0.000 0.833 911 S CB 1.816 64.802 63.200 -0.356 0.000 1.151 911 S HN 0.894 nan 8.310 nan 0.000 0.485 912 Q N 0.206 119.522 119.800 -0.806 0.000 2.368 912 Q HA -0.112 4.226 4.340 -0.004 0.000 0.210 912 Q C 1.506 177.388 176.000 -0.196 0.000 0.982 912 Q CA 1.762 57.288 55.803 -0.462 0.000 0.884 912 Q CB -0.483 28.039 28.738 -0.360 0.000 0.933 912 Q HN 0.861 nan 8.270 nan 0.000 0.460 913 G N -0.331 108.352 108.800 -0.196 0.000 2.447 913 G HA2 -0.118 3.840 3.960 -0.004 0.000 0.211 913 G HA3 -0.118 3.840 3.960 -0.004 0.000 0.211 913 G C -0.039 174.816 174.900 -0.075 0.000 1.184 913 G CA 0.176 45.209 45.100 -0.111 0.000 0.813 913 G HN 0.245 nan 8.290 nan 0.000 0.540 914 D N 0.323 120.666 120.400 -0.095 0.000 2.477 914 D HA 0.337 4.975 4.640 -0.004 0.000 0.239 914 D C -1.495 174.776 176.300 -0.049 0.000 1.102 914 D CA -2.220 51.745 54.000 -0.059 0.000 0.901 914 D CB 2.093 42.850 40.800 -0.071 0.000 1.026 914 D HN 0.083 nan 8.370 nan 0.000 0.515 915 P HA 0.084 nan 4.420 nan 0.000 0.239 915 P C 0.216 177.617 177.300 0.169 0.000 1.188 915 P CA 0.001 63.182 63.100 0.136 0.000 0.794 915 P CB 0.643 32.467 31.700 0.207 0.000 0.937 916 I N 0.476 121.111 120.570 0.109 0.000 2.396 916 I HA 0.540 4.708 4.170 -0.004 0.000 0.292 916 I C 1.077 177.271 176.117 0.127 0.000 0.999 916 I CA -0.215 61.171 61.300 0.142 0.000 1.310 916 I CB 1.179 39.227 38.000 0.081 0.000 1.404 916 I HN -0.121 nan 8.210 nan 0.000 0.496 917 G N 5.528 114.461 108.800 0.223 0.000 2.680 917 G HA2 0.806 4.763 3.960 -0.004 0.000 0.290 917 G HA3 0.806 4.763 3.960 -0.004 0.000 0.290 917 G C -1.504 173.440 174.900 0.073 0.000 1.355 917 G CA -0.753 44.458 45.100 0.185 0.000 0.903 917 G HN 0.426 nan 8.290 nan 0.000 0.474 918 L N 0.835 122.049 121.223 -0.015 0.000 2.362 918 L HA 0.648 4.985 4.340 -0.004 0.000 0.275 918 L C -0.633 176.251 176.870 0.023 0.000 0.998 918 L CA -0.745 53.947 54.840 -0.247 0.000 0.820 918 L CB 2.021 43.459 42.059 -1.035 0.000 1.270 918 L HN 0.415 nan 8.230 nan 0.000 0.415 919 I N 3.050 123.686 120.570 0.110 0.000 2.730 919 I HA 0.508 4.676 4.170 -0.004 0.000 0.298 919 I C -1.251 175.112 176.117 0.410 0.000 1.089 919 I CA -0.645 60.840 61.300 0.308 0.000 1.041 919 I CB 2.479 40.562 38.000 0.138 0.000 1.235 919 I HN 0.528 nan 8.210 nan 0.000 0.423 920 L N 6.476 128.006 121.223 0.511 0.000 2.334 920 L HA 0.564 4.902 4.340 -0.004 0.000 0.270 920 L C -1.069 176.040 176.870 0.398 0.000 1.018 920 L CA -0.817 54.289 54.840 0.443 0.000 0.811 920 L CB 1.912 44.207 42.059 0.394 0.000 1.271 920 L HN 0.472 nan 8.230 nan 0.000 0.443 921 L N 1.037 122.386 121.223 0.210 0.000 2.372 921 L HA 0.680 5.018 4.340 -0.004 0.000 0.274 921 L C -0.289 176.594 176.870 0.022 0.000 0.988 921 L CA -0.297 54.526 54.840 -0.028 0.000 0.833 921 L CB 1.784 43.744 42.059 -0.164 0.000 1.236 921 L HN 0.675 nan 8.230 nan 0.000 0.410 922 G N 1.818 110.634 108.800 0.027 0.000 2.563 922 G HA2 0.542 4.500 3.960 -0.004 0.000 0.302 922 G HA3 0.542 4.500 3.960 -0.004 0.000 0.302 922 G C -1.296 173.496 174.900 -0.179 0.000 1.301 922 G CA -0.442 44.636 45.100 -0.038 0.000 0.965 922 G HN 0.610 nan 8.290 nan 0.000 0.480 923 E N -0.143 119.917 120.200 -0.232 0.000 2.081 923 E HA 0.463 4.811 4.350 -0.004 0.000 0.276 923 E C -0.044 176.385 176.600 -0.285 0.000 0.950 923 E CA -0.875 55.385 56.400 -0.234 0.000 0.776 923 E CB 1.487 31.090 29.700 -0.162 0.000 1.094 923 E HN 0.490 nan 8.360 nan 0.000 0.402 924 V N 1.253 120.957 119.914 -0.351 0.000 2.539 924 V HA 0.769 4.887 4.120 -0.004 0.000 0.292 924 V C 0.171 176.195 176.094 -0.118 0.000 1.045 924 V CA -0.554 61.548 62.300 -0.329 0.000 0.945 924 V CB 1.249 32.678 31.823 -0.656 0.000 0.993 924 V HN 0.770 nan 8.190 nan 0.000 0.464 925 A N 4.715 127.537 122.820 0.004 0.000 2.478 925 A HA 0.654 4.972 4.320 -0.004 0.000 0.327 925 A C 0.602 178.164 177.584 -0.037 0.000 1.431 925 A CA -0.542 51.510 52.037 0.024 0.000 1.014 925 A CB -0.052 18.991 19.000 0.071 0.000 1.143 925 A HN 1.001 nan 8.150 nan 0.000 0.532 926 L N 2.624 123.819 121.223 -0.046 0.000 2.127 926 L HA 0.218 4.556 4.340 -0.004 0.000 0.203 926 L C 2.050 178.924 176.870 0.007 0.000 1.080 926 L CA 1.114 55.946 54.840 -0.014 0.000 0.768 926 L CB -0.775 41.289 42.059 0.008 0.000 0.924 926 L HN 0.941 nan 8.230 nan 0.000 0.444 927 G N 0.566 109.268 108.800 -0.163 0.000 2.561 927 G HA2 -0.369 3.589 3.960 -0.004 0.000 0.289 927 G HA3 -0.369 3.589 3.960 -0.004 0.000 0.289 927 G C 0.159 174.778 174.900 -0.468 0.000 1.169 927 G CA 0.208 45.101 45.100 -0.345 0.000 0.980 927 G HN 0.338 nan 8.290 nan 0.000 0.550 928 N N 1.892 120.329 118.700 -0.438 0.000 2.469 928 N HA 0.379 5.116 4.740 -0.004 0.000 0.239 928 N C 0.389 175.774 175.510 -0.208 0.000 1.053 928 N CA -0.027 52.841 53.050 -0.304 0.000 0.937 928 N CB -0.157 38.070 38.487 -0.433 0.000 1.163 928 N HN 0.466 nan 8.380 nan 0.000 0.509 929 M N 3.229 122.790 119.600 -0.065 0.000 2.200 929 M HA 0.014 4.492 4.480 -0.004 0.000 0.355 929 M C -0.201 176.120 176.300 0.036 0.000 1.283 929 M CA -0.399 54.893 55.300 -0.015 0.000 1.124 929 M CB 0.518 33.104 32.600 -0.024 0.000 1.625 929 M HN 0.360 nan 8.290 nan 0.000 0.463 930 Y N 3.923 124.164 120.300 -0.099 0.000 2.714 930 Y HA 0.220 4.768 4.550 -0.004 0.000 0.333 930 Y C -0.477 175.349 175.900 -0.123 0.000 1.220 930 Y CA -0.897 57.147 58.100 -0.095 0.000 1.513 930 Y CB -0.153 38.252 38.460 -0.092 0.000 1.435 930 Y HN 0.577 nan 8.280 nan 0.000 0.489 931 E N 6.278 126.366 120.200 -0.188 0.000 2.265 931 E HA 0.261 4.609 4.350 -0.004 0.000 0.272 931 E C -0.614 175.766 176.600 -0.367 0.000 1.067 931 E CA -0.007 56.231 56.400 -0.269 0.000 0.900 931 E CB 0.995 30.607 29.700 -0.146 0.000 1.017 931 E HN 0.618 nan 8.360 nan 0.000 0.431 932 L N 2.703 123.657 121.223 -0.448 0.000 2.260 932 L HA 0.487 4.824 4.340 -0.004 0.000 0.265 932 L C 0.812 177.552 176.870 -0.216 0.000 1.015 932 L CA -0.853 53.731 54.840 -0.426 0.000 0.826 932 L CB 1.127 42.810 42.059 -0.627 0.000 1.373 932 L HN 0.564 nan 8.230 nan 0.000 0.450 933 K N -0.167 120.162 120.400 -0.119 0.000 2.722 933 K HA 0.228 4.546 4.320 -0.004 0.000 0.174 933 K C -1.000 175.754 176.600 0.258 0.000 1.173 933 K CA -0.460 55.904 56.287 0.127 0.000 1.143 933 K CB 0.419 33.019 32.500 0.167 0.000 0.850 933 K HN 0.752 nan 8.250 nan 0.000 0.477 934 H N -0.677 118.483 119.070 0.151 0.000 3.083 934 H HA 0.422 4.975 4.556 -0.004 0.000 0.339 934 H C -0.749 174.643 175.328 0.108 0.000 1.020 934 H CA -0.718 55.388 56.048 0.096 0.000 1.360 934 H CB 0.828 30.616 29.762 0.044 0.000 1.811 934 H HN 0.179 nan 8.280 nan 0.000 0.493 935 A N 2.786 125.584 122.820 -0.037 0.000 2.592 935 A HA 0.255 4.573 4.320 -0.004 0.000 0.250 935 A C 0.558 178.020 177.584 -0.204 0.000 1.017 935 A CA 1.329 53.203 52.037 -0.271 0.000 0.794 935 A CB -0.404 18.471 19.000 -0.208 0.000 0.917 935 A HN 0.918 nan 8.150 nan 0.000 0.515 936 S N 2.817 118.388 115.700 -0.215 0.000 2.649 936 S HA 0.440 4.908 4.470 -0.004 0.000 0.274 936 S C -0.989 173.682 174.600 0.118 0.000 1.176 936 S CA -0.843 57.325 58.200 -0.054 0.000 0.988 936 S CB 0.487 63.755 63.200 0.113 0.000 1.071 936 S HN 0.683 nan 8.310 nan 0.000 0.478 937 H N 5.040 124.193 119.070 0.137 0.000 3.118 937 H HA 0.342 4.896 4.556 -0.003 0.000 0.266 937 H C 0.610 176.043 175.328 0.176 0.000 1.465 937 H CA -0.385 55.766 56.048 0.172 0.000 1.460 937 H CB -0.648 29.191 29.762 0.129 0.000 1.661 937 H HN 0.560 nan 8.280 nan 0.000 0.516 938 I N 0.766 121.532 120.570 0.326 0.000 2.948 938 I HA -0.154 4.014 4.170 -0.004 0.000 0.290 938 I C 1.341 177.523 176.117 0.108 0.000 1.226 938 I CA 0.593 62.005 61.300 0.186 0.000 1.413 938 I CB 0.808 38.872 38.000 0.106 0.000 1.352 938 I HN 0.454 nan 8.210 nan 0.000 0.597 939 S N 3.405 119.121 115.700 0.026 0.000 3.429 939 S HA 0.139 4.606 4.470 -0.004 0.000 0.237 939 S C 0.168 174.725 174.600 -0.073 0.000 1.037 939 S CA -0.238 57.964 58.200 0.004 0.000 0.806 939 S CB 0.339 63.557 63.200 0.030 0.000 0.882 939 S HN 0.682 nan 8.310 nan 0.000 0.556 940 K N 1.043 121.394 120.400 -0.082 0.000 2.156 940 K HA 0.644 4.962 4.320 -0.004 0.000 0.254 940 K C -1.384 175.097 176.600 -0.198 0.000 0.950 940 K CA -0.773 55.441 56.287 -0.121 0.000 0.849 940 K CB 1.275 33.724 32.500 -0.085 0.000 1.100 940 K HN 0.176 nan 8.250 nan 0.000 0.434 941 L N 3.667 124.756 121.223 -0.222 0.000 2.262 941 L HA 0.392 4.730 4.340 -0.004 0.000 0.288 941 L C -2.434 174.265 176.870 -0.285 0.000 1.035 941 L CA -2.165 52.504 54.840 -0.285 0.000 0.820 941 L CB 0.807 42.728 42.059 -0.230 0.000 1.204 941 L HN 0.642 nan 8.230 nan 0.000 0.424 942 P HA -0.120 nan 4.420 nan 0.000 0.262 942 P C -0.719 176.451 177.300 -0.216 0.000 1.151 942 P CA 0.201 63.069 63.100 -0.387 0.000 0.757 942 P CB 0.253 31.558 31.700 -0.658 0.000 0.754 943 K N 2.827 123.148 120.400 -0.133 0.000 2.530 943 K HA 0.216 4.533 4.320 -0.004 0.000 0.280 943 K C 1.648 178.215 176.600 -0.055 0.000 1.004 943 K CA 1.824 58.070 56.287 -0.068 0.000 1.071 943 K CB -0.828 31.645 32.500 -0.045 0.000 0.876 943 K HN 0.760 nan 8.250 nan 0.000 0.487 944 G N 1.765 110.559 108.800 -0.010 0.000 2.241 944 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.244 944 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.244 944 G C -0.302 174.526 174.900 -0.120 0.000 0.998 944 G CA -0.175 44.921 45.100 -0.005 0.000 0.621 944 G HN 0.415 nan 8.290 nan 0.000 0.519 945 K N 0.435 120.770 120.400 -0.107 0.000 2.174 945 K HA 0.612 4.930 4.320 -0.004 0.000 0.275 945 K C 0.734 177.348 176.600 0.023 0.000 1.015 945 K CA -0.165 56.029 56.287 -0.154 0.000 0.933 945 K CB 0.966 33.392 32.500 -0.124 0.000 1.025 945 K HN 0.630 nan 8.250 nan 0.000 0.463 946 H N -0.967 118.116 119.070 0.022 0.000 2.373 946 H HA 0.050 4.604 4.556 -0.004 0.000 0.290 946 H C 0.666 176.027 175.328 0.056 0.000 0.989 946 H CA -0.003 56.062 56.048 0.027 0.000 1.250 946 H CB 0.714 30.481 29.762 0.008 0.000 1.477 946 H HN 0.638 nan 8.280 nan 0.000 0.551 947 S N 0.482 116.284 115.700 0.169 0.000 2.753 947 S HA 0.639 5.107 4.470 -0.004 0.000 0.302 947 S C -0.466 174.211 174.600 0.128 0.000 1.104 947 S CA -0.750 57.539 58.200 0.148 0.000 0.968 947 S CB 2.127 65.379 63.200 0.086 0.000 1.278 947 S HN -0.003 nan 8.310 nan 0.000 0.549 948 V N 0.840 120.797 119.914 0.072 0.000 2.808 948 V HA 0.638 4.756 4.120 -0.004 0.000 0.308 948 V C -1.102 174.850 176.094 -0.236 0.000 1.099 948 V CA -0.640 61.625 62.300 -0.057 0.000 0.920 948 V CB 2.156 33.975 31.823 -0.007 0.000 1.014 948 V HN 0.850 nan 8.190 nan 0.000 0.425 949 K N 2.334 122.525 120.400 -0.348 0.000 2.426 949 K HA 0.604 4.922 4.320 -0.004 0.000 0.254 949 K C -0.141 176.179 176.600 -0.466 0.000 0.936 949 K CA -0.324 55.700 56.287 -0.439 0.000 0.801 949 K CB 1.897 34.187 32.500 -0.351 0.000 1.139 949 K HN 0.920 nan 8.250 nan 0.000 0.424 950 G N 4.528 113.075 108.800 -0.421 0.000 2.339 950 G HA2 0.394 4.352 3.960 -0.004 0.000 0.287 950 G HA3 0.394 4.352 3.960 -0.004 0.000 0.287 950 G C -0.198 174.635 174.900 -0.111 0.000 1.163 950 G CA -0.546 44.426 45.100 -0.213 0.000 0.872 950 G HN 0.488 nan 8.290 nan 0.000 0.464 951 L N 2.172 123.362 121.223 -0.054 0.000 2.326 951 L HA 0.578 4.915 4.340 -0.004 0.000 0.278 951 L C 1.013 177.900 176.870 0.028 0.000 1.092 951 L CA -0.549 54.277 54.840 -0.022 0.000 0.810 951 L CB 1.413 43.461 42.059 -0.018 0.000 1.153 951 L HN 0.584 nan 8.230 nan 0.000 0.439 952 G N 1.399 110.216 108.800 0.028 0.000 2.473 952 G HA2 0.376 4.334 3.960 -0.004 0.000 0.321 952 G HA3 0.376 4.334 3.960 -0.004 0.000 0.321 952 G C 0.228 175.108 174.900 -0.032 0.000 1.200 952 G CA -0.542 44.563 45.100 0.009 0.000 0.963 952 G HN 0.671 nan 8.290 nan 0.000 0.483 953 K N -0.834 119.508 120.400 -0.096 0.000 2.148 953 K HA 0.004 4.322 4.320 -0.004 0.000 0.204 953 K C 0.723 177.277 176.600 -0.077 0.000 1.050 953 K CA 1.205 57.440 56.287 -0.087 0.000 0.942 953 K CB -0.036 32.394 32.500 -0.116 0.000 0.724 953 K HN 0.564 nan 8.250 nan 0.000 0.446 954 T N 0.204 114.691 114.554 -0.113 0.000 2.887 954 T HA 0.452 4.800 4.350 -0.004 0.000 0.288 954 T C -0.323 174.420 174.700 0.072 0.000 1.021 954 T CA -1.026 61.059 62.100 -0.025 0.000 1.000 954 T CB 2.051 70.900 68.868 -0.032 0.000 1.034 954 T HN 0.158 nan 8.240 nan 0.000 0.467 955 T N -1.087 113.529 114.554 0.102 0.000 2.932 955 T HA 0.563 4.911 4.350 -0.004 0.000 0.318 955 T C -3.429 171.347 174.700 0.128 0.000 1.265 955 T CA -2.047 60.138 62.100 0.142 0.000 1.036 955 T CB 1.272 70.207 68.868 0.112 0.000 1.209 955 T HN 0.282 nan 8.240 nan 0.000 0.484 956 P HA 0.076 nan 4.420 nan 0.000 0.260 956 P C -0.055 177.290 177.300 0.076 0.000 1.172 956 P CA 0.108 63.277 63.100 0.115 0.000 0.760 956 P CB 0.193 31.971 31.700 0.130 0.000 0.773 957 D N 6.432 126.864 120.400 0.054 0.000 2.819 957 D HA -0.105 4.533 4.640 -0.004 0.000 0.236 957 D C -0.845 175.473 176.300 0.030 0.000 1.181 957 D CA -0.728 53.294 54.000 0.037 0.000 0.855 957 D CB 0.611 41.425 40.800 0.025 0.000 1.146 957 D HN 0.269 nan 8.370 nan 0.000 0.540 958 P HA -0.109 nan 4.420 nan 0.000 0.218 958 P C 0.716 178.027 177.300 0.018 0.000 1.148 958 P CA 0.644 63.762 63.100 0.031 0.000 0.822 958 P CB 0.276 31.996 31.700 0.033 0.000 0.784 959 S N -0.833 114.876 115.700 0.014 0.000 2.743 959 S HA 0.343 4.811 4.470 -0.004 0.000 0.230 959 S C 1.466 176.066 174.600 0.001 0.000 0.950 959 S CA 0.285 58.489 58.200 0.008 0.000 0.976 959 S CB -0.357 62.848 63.200 0.008 0.000 0.779 959 S HN 0.188 nan 8.310 nan 0.000 0.487 960 A N 1.026 123.843 122.820 -0.004 0.000 2.469 960 A HA 0.289 4.607 4.320 -0.004 0.000 0.245 960 A C 0.396 177.960 177.584 -0.033 0.000 1.221 960 A CA -0.487 51.541 52.037 -0.016 0.000 0.946 960 A CB -0.096 18.895 19.000 -0.016 0.000 1.049 960 A HN 0.474 nan 8.150 nan 0.000 0.529 961 N N 0.583 119.267 118.700 -0.028 0.000 2.232 961 N HA 0.058 4.796 4.740 -0.004 0.000 0.251 961 N C -0.856 174.628 175.510 -0.044 0.000 1.242 961 N CA 0.621 53.647 53.050 -0.040 0.000 0.837 961 N CB 0.363 38.840 38.487 -0.017 0.000 1.079 961 N HN 0.125 nan 8.380 nan 0.000 0.461 962 I N 1.828 122.360 120.570 -0.064 0.000 2.563 962 I HA 0.074 4.242 4.170 -0.004 0.000 0.276 962 I C 0.294 176.387 176.117 -0.040 0.000 1.074 962 I CA -0.183 61.086 61.300 -0.051 0.000 1.124 962 I CB 0.514 38.475 38.000 -0.065 0.000 1.225 962 I HN 0.410 nan 8.210 nan 0.000 0.482 963 S N 6.401 122.088 115.700 -0.021 0.000 2.572 963 S HA 0.480 4.948 4.470 -0.004 0.000 0.279 963 S C 0.095 174.693 174.600 -0.003 0.000 1.341 963 S CA 0.015 58.209 58.200 -0.009 0.000 1.043 963 S CB 0.515 63.715 63.200 0.001 0.000 0.887 963 S HN 0.509 nan 8.310 nan 0.000 0.516 964 L N 3.572 124.798 121.223 0.005 0.000 2.625 964 L HA 0.322 4.660 4.340 -0.004 0.000 0.255 964 L C -0.627 176.255 176.870 0.020 0.000 1.493 964 L CA -0.306 54.542 54.840 0.014 0.000 0.796 964 L CB 0.156 42.228 42.059 0.021 0.000 1.064 964 L HN 0.919 nan 8.230 nan 0.000 0.516 965 D N 1.534 121.945 120.400 0.018 0.000 4.353 965 D HA -0.109 4.529 4.640 -0.004 0.000 0.242 965 D C 1.246 177.562 176.300 0.027 0.000 1.063 965 D CA 1.386 55.399 54.000 0.022 0.000 1.224 965 D CB -0.179 40.635 40.800 0.024 0.000 0.831 965 D HN 0.829 nan 8.370 nan 0.000 0.405 966 G N 1.154 109.970 108.800 0.027 0.000 2.562 966 G HA2 -0.347 3.611 3.960 -0.004 0.000 0.241 966 G HA3 -0.347 3.611 3.960 -0.004 0.000 0.241 966 G C 0.584 175.504 174.900 0.033 0.000 1.120 966 G CA 0.322 45.443 45.100 0.035 0.000 0.673 966 G HN 1.216 nan 8.290 nan 0.000 0.519 967 V N 3.284 123.214 119.914 0.026 0.000 2.372 967 V HA 0.355 4.473 4.120 -0.004 0.000 0.261 967 V C -0.092 176.003 176.094 0.001 0.000 1.055 967 V CA -0.724 61.585 62.300 0.014 0.000 0.930 967 V CB 1.244 33.075 31.823 0.013 0.000 1.031 967 V HN 0.347 nan 8.190 nan 0.000 0.479 968 D N 3.729 124.125 120.400 -0.006 0.000 2.341 968 D HA 0.388 5.026 4.640 -0.004 0.000 0.245 968 D C -0.348 175.928 176.300 -0.041 0.000 1.106 968 D CA 0.004 53.994 54.000 -0.017 0.000 0.905 968 D CB 2.353 43.151 40.800 -0.004 0.000 1.202 968 D HN 0.277 nan 8.370 nan 0.000 0.426 969 V N 3.278 123.153 119.914 -0.065 0.000 2.482 969 V HA 0.218 4.336 4.120 -0.004 0.000 0.295 969 V C -2.340 173.625 176.094 -0.216 0.000 1.026 969 V CA -1.542 60.680 62.300 -0.131 0.000 0.856 969 V CB 2.017 33.760 31.823 -0.133 0.000 1.001 969 V HN 0.327 nan 8.190 nan 0.000 0.424 970 P HA 0.164 nan 4.420 nan 0.000 0.230 970 P C 0.406 177.441 177.300 -0.441 0.000 1.791 970 P CA -0.181 62.795 63.100 -0.206 0.000 1.020 970 P CB -0.083 31.606 31.700 -0.017 0.000 1.977 971 L N -1.993 118.951 121.223 -0.464 0.000 2.628 971 L HA 0.416 4.754 4.340 -0.004 0.000 0.229 971 L C 0.930 177.713 176.870 -0.145 0.000 1.137 971 L CA -0.301 54.273 54.840 -0.443 0.000 0.909 971 L CB -1.125 40.697 42.059 -0.394 0.000 1.137 971 L HN -0.060 nan 8.230 nan 0.000 0.470 972 G N 0.235 108.981 108.800 -0.089 0.000 2.406 972 G HA2 0.314 4.271 3.960 -0.004 0.000 0.251 972 G HA3 0.314 4.271 3.960 -0.004 0.000 0.251 972 G C 0.136 175.048 174.900 0.020 0.000 1.271 972 G CA 0.276 45.362 45.100 -0.023 0.000 0.859 972 G HN 0.296 nan 8.290 nan 0.000 0.540 973 T N 0.560 115.131 114.554 0.029 0.000 2.848 973 T HA 0.297 4.645 4.350 -0.004 0.000 0.340 973 T C 1.063 175.802 174.700 0.064 0.000 1.091 973 T CA 0.575 62.704 62.100 0.049 0.000 1.123 973 T CB 0.187 69.076 68.868 0.035 0.000 1.042 973 T HN 0.856 nan 8.240 nan 0.000 0.544 974 G N 3.446 112.295 108.800 0.083 0.000 2.320 974 G HA2 0.574 4.531 3.960 -0.004 0.000 0.300 974 G HA3 0.574 4.531 3.960 -0.004 0.000 0.300 974 G C 0.012 174.960 174.900 0.079 0.000 1.126 974 G CA -0.643 44.519 45.100 0.102 0.000 0.896 974 G HN 1.023 nan 8.290 nan 0.000 0.436 975 I N -0.181 120.430 120.570 0.068 0.000 3.690 975 I HA 0.812 4.980 4.170 -0.004 0.000 0.280 975 I C 0.181 176.323 176.117 0.041 0.000 1.145 975 I CA -1.209 60.119 61.300 0.047 0.000 1.144 975 I CB 1.801 39.822 38.000 0.035 0.000 1.378 975 I HN 0.435 nan 8.210 nan 0.000 0.478 976 S N 0.548 116.263 115.700 0.025 0.000 2.565 976 S HA 0.607 5.075 4.470 -0.004 0.000 0.290 976 S C -0.360 174.250 174.600 0.016 0.000 1.150 976 S CA -0.533 57.675 58.200 0.014 0.000 1.058 976 S CB 1.520 64.723 63.200 0.004 0.000 1.032 976 S HN 0.747 nan 8.310 nan 0.000 0.510 977 S N 0.762 116.469 115.700 0.012 0.000 2.568 977 S HA 0.629 5.096 4.470 -0.004 0.000 0.302 977 S C 1.454 176.058 174.600 0.006 0.000 1.082 977 S CA -0.212 57.996 58.200 0.013 0.000 1.009 977 S CB 0.822 64.033 63.200 0.018 0.000 1.069 977 S HN 1.051 nan 8.310 nan 0.000 0.500 978 G N 1.786 110.590 108.800 0.007 0.000 2.503 978 G HA2 -0.135 3.822 3.960 -0.004 0.000 0.221 978 G HA3 -0.135 3.822 3.960 -0.004 0.000 0.221 978 G C 0.454 175.355 174.900 0.003 0.000 1.131 978 G CA 1.027 46.130 45.100 0.004 0.000 0.756 978 G HN 0.771 nan 8.290 nan 0.000 0.572 979 V N 1.870 121.787 119.914 0.004 0.000 2.625 979 V HA -0.032 4.086 4.120 -0.004 0.000 0.305 979 V C 0.792 176.886 176.094 0.001 0.000 1.055 979 V CA 0.780 63.083 62.300 0.005 0.000 1.209 979 V CB 0.558 32.385 31.823 0.008 0.000 0.877 979 V HN 0.413 nan 8.190 nan 0.000 0.489 980 N N 2.251 120.953 118.700 0.002 0.000 2.129 980 N HA 0.013 4.751 4.740 -0.004 0.000 0.222 980 N C 0.868 176.380 175.510 0.003 0.000 1.303 980 N CA 0.400 53.450 53.050 -0.001 0.000 0.897 980 N CB 0.641 39.126 38.487 -0.003 0.000 1.093 980 N HN 0.858 nan 8.380 nan 0.000 0.501 981 D N 0.037 120.442 120.400 0.009 0.000 2.360 981 D HA -0.010 4.628 4.640 -0.004 0.000 0.210 981 D C 0.751 177.071 176.300 0.034 0.000 1.047 981 D CA 0.064 54.072 54.000 0.013 0.000 0.854 981 D CB -0.354 40.447 40.800 0.002 0.000 0.936 981 D HN -0.164 nan 8.370 nan 0.000 0.514 982 T N 0.223 114.803 114.554 0.043 0.000 2.937 982 T HA 0.044 4.392 4.350 -0.004 0.000 0.316 982 T C 1.167 175.906 174.700 0.066 0.000 1.079 982 T CA 0.023 62.167 62.100 0.072 0.000 1.131 982 T CB 0.858 69.759 68.868 0.056 0.000 1.000 982 T HN -0.046 nan 8.240 nan 0.000 0.549 983 S N 2.976 118.733 115.700 0.094 0.000 2.496 983 S HA 0.215 4.683 4.470 -0.004 0.000 0.224 983 S C 0.664 175.305 174.600 0.069 0.000 0.996 983 S CA 0.004 58.249 58.200 0.075 0.000 0.927 983 S CB -0.151 63.098 63.200 0.083 0.000 0.774 983 S HN 0.546 nan 8.310 nan 0.000 0.524 984 L N 0.941 122.215 121.223 0.084 0.000 2.399 984 L HA 0.369 4.707 4.340 -0.004 0.000 0.265 984 L C 0.956 177.828 176.870 0.004 0.000 1.089 984 L CA -0.436 54.457 54.840 0.089 0.000 0.802 984 L CB 0.661 42.811 42.059 0.151 0.000 1.180 984 L HN 0.078 nan 8.230 nan 0.000 0.454 985 L N 1.120 122.323 121.223 -0.034 0.000 2.463 985 L HA 0.261 4.599 4.340 -0.004 0.000 0.219 985 L C -0.604 175.830 176.870 -0.727 0.000 1.088 985 L CA 0.859 55.498 54.840 -0.335 0.000 0.849 985 L CB 0.149 42.045 42.059 -0.271 0.000 1.012 985 L HN 0.384 nan 8.230 nan 0.000 0.468 986 Y N -1.673 118.702 120.300 0.125 0.000 2.597 986 Y HA 0.376 4.924 4.550 -0.003 0.000 0.340 986 Y C 0.421 176.411 175.900 0.151 0.000 1.097 986 Y CA -1.689 56.493 58.100 0.136 0.000 1.037 986 Y CB 0.586 39.143 38.460 0.163 0.000 1.305 986 Y HN -0.212 nan 8.280 nan 0.000 0.463 987 N N 1.190 120.072 118.700 0.303 0.000 2.229 987 N HA 0.175 4.913 4.740 -0.004 0.000 0.242 987 N C -0.698 174.949 175.510 0.227 0.000 1.327 987 N CA 0.208 53.363 53.050 0.175 0.000 0.896 987 N CB 0.329 38.903 38.487 0.145 0.000 1.129 987 N HN 0.746 nan 8.380 nan 0.000 0.490 988 E N -1.615 118.600 120.200 0.025 0.000 2.396 988 E HA 0.342 4.690 4.350 -0.004 0.000 0.280 988 E C -1.803 174.703 176.600 -0.156 0.000 1.065 988 E CA -0.445 56.062 56.400 0.178 0.000 0.831 988 E CB 1.105 30.981 29.700 0.294 0.000 1.272 988 E HN 0.385 nan 8.360 nan 0.000 0.443 989 Y N 1.018 121.402 120.300 0.140 0.000 2.433 989 Y HA 0.563 5.111 4.550 -0.004 0.000 0.337 989 Y C -0.527 175.341 175.900 -0.054 0.000 1.026 989 Y CA -0.618 57.508 58.100 0.044 0.000 1.037 989 Y CB 1.544 40.059 38.460 0.092 0.000 1.245 989 Y HN 0.302 nan 8.280 nan 0.000 0.443 990 I N 4.296 124.823 120.570 -0.072 0.000 2.533 990 I HA 0.663 4.831 4.170 -0.004 0.000 0.290 990 I C -1.054 174.927 176.117 -0.226 0.000 1.056 990 I CA -1.294 59.808 61.300 -0.330 0.000 1.057 990 I CB 2.103 39.731 38.000 -0.620 0.000 1.240 990 I HN 0.373 nan 8.210 nan 0.000 0.423 991 V N 2.309 122.041 119.914 -0.303 0.000 2.735 991 V HA 0.473 4.591 4.120 -0.004 0.000 0.310 991 V C -1.008 174.872 176.094 -0.356 0.000 1.061 991 V CA -0.511 61.692 62.300 -0.161 0.000 0.913 991 V CB 1.641 33.409 31.823 -0.092 0.000 1.005 991 V HN 0.643 nan 8.190 nan 0.000 0.428 992 Y N 1.265 121.531 120.300 -0.056 0.000 2.708 992 Y HA 0.587 5.135 4.550 -0.003 0.000 0.287 992 Y C 0.277 176.139 175.900 -0.064 0.000 1.145 992 Y CA -0.575 57.495 58.100 -0.050 0.000 1.249 992 Y CB 0.399 38.843 38.460 -0.028 0.000 1.152 992 Y HN 0.873 nan 8.280 nan 0.000 0.532 993 D N 0.287 120.672 120.400 -0.026 0.000 2.890 993 D HA 0.189 4.827 4.640 -0.004 0.000 0.233 993 D C 0.773 176.988 176.300 -0.142 0.000 1.306 993 D CA -0.514 53.435 54.000 -0.085 0.000 0.929 993 D CB 1.066 41.772 40.800 -0.157 0.000 1.512 993 D HN 0.212 nan 8.370 nan 0.000 0.568 994 I N 1.136 121.649 120.570 -0.094 0.000 2.493 994 I HA 0.019 4.187 4.170 -0.004 0.000 0.254 994 I C 1.624 177.690 176.117 -0.085 0.000 1.160 994 I CA 0.967 62.218 61.300 -0.082 0.000 1.445 994 I CB -0.176 37.791 38.000 -0.054 0.000 1.086 994 I HN 0.283 nan 8.210 nan 0.000 0.433 995 A N 0.606 123.363 122.820 -0.106 0.000 2.209 995 A HA -0.114 4.204 4.320 -0.004 0.000 0.212 995 A C 2.156 179.637 177.584 -0.172 0.000 1.158 995 A CA 0.767 52.786 52.037 -0.029 0.000 0.742 995 A CB -0.629 18.468 19.000 0.163 0.000 0.790 995 A HN 0.663 nan 8.150 nan 0.000 0.472 996 Q N -0.213 119.347 119.800 -0.400 0.000 2.228 996 Q HA 0.322 4.660 4.340 -0.004 0.000 0.211 996 Q C -0.680 175.300 176.000 -0.034 0.000 0.890 996 Q CA 0.033 55.600 55.803 -0.393 0.000 0.953 996 Q CB 0.206 28.620 28.738 -0.540 0.000 1.053 996 Q HN 0.302 nan 8.270 nan 0.000 0.471 997 V N 0.876 120.778 119.914 -0.020 0.000 2.567 997 V HA 0.413 4.531 4.120 -0.004 0.000 0.298 997 V C -1.846 174.059 176.094 -0.315 0.000 1.047 997 V CA -0.840 61.369 62.300 -0.151 0.000 0.880 997 V CB 1.900 33.706 31.823 -0.028 0.000 1.009 997 V HN 0.250 nan 8.190 nan 0.000 0.429 998 N N 6.329 124.672 118.700 -0.594 0.000 2.621 998 N HA 0.492 5.230 4.740 -0.004 0.000 0.237 998 N C -0.412 174.905 175.510 -0.322 0.000 0.997 998 N CA -0.461 52.244 53.050 -0.575 0.000 0.918 998 N CB 0.755 38.627 38.487 -1.025 0.000 1.122 998 N HN 0.759 nan 8.380 nan 0.000 0.510 999 L N 2.448 123.555 121.223 -0.193 0.000 2.529 999 L HA -0.004 4.333 4.340 -0.004 0.000 0.287 999 L C 1.360 178.119 176.870 -0.186 0.000 1.241 999 L CA 0.296 55.062 54.840 -0.125 0.000 0.857 999 L CB 0.414 42.435 42.059 -0.064 0.000 1.113 999 L HN 0.542 nan 8.230 nan 0.000 0.504 1000 K N 1.696 121.969 120.400 -0.212 0.000 2.606 1000 K HA 0.231 4.549 4.320 -0.004 0.000 0.199 1000 K C -0.472 175.718 176.600 -0.684 0.000 1.403 1000 K CA 0.524 56.526 56.287 -0.475 0.000 1.011 1000 K CB 0.507 32.697 32.500 -0.516 0.000 1.623 1000 K HN 0.308 nan 8.250 nan 0.000 0.512 1001 Y N 0.007 120.329 120.300 0.036 0.000 2.602 1001 Y HA 0.597 5.145 4.550 -0.004 0.000 0.342 1001 Y C -0.587 175.398 175.900 0.142 0.000 1.029 1001 Y CA -1.038 57.109 58.100 0.079 0.000 1.080 1001 Y CB 1.934 40.415 38.460 0.035 0.000 1.284 1001 Y HN -0.151 nan 8.280 nan 0.000 0.485 1002 L N 2.878 124.323 121.223 0.371 0.000 2.446 1002 L HA 0.559 4.897 4.340 -0.004 0.000 0.268 1002 L C -2.043 174.984 176.870 0.263 0.000 0.975 1002 L CA -0.715 54.322 54.840 0.329 0.000 0.848 1002 L CB 0.878 43.147 42.059 0.350 0.000 1.225 1002 L HN 0.511 nan 8.230 nan 0.000 0.410 1003 L N 4.690 126.017 121.223 0.173 0.000 2.322 1003 L HA 0.494 4.832 4.340 -0.004 0.000 0.279 1003 L C -0.163 176.708 176.870 0.001 0.000 1.036 1003 L CA -0.075 54.789 54.840 0.041 0.000 0.807 1003 L CB 1.478 43.578 42.059 0.069 0.000 1.226 1003 L HN 0.443 nan 8.230 nan 0.000 0.433 1004 K N 3.731 124.096 120.400 -0.059 0.000 2.367 1004 K HA 0.708 5.025 4.320 -0.004 0.000 0.263 1004 K C -1.676 174.892 176.600 -0.053 0.000 1.000 1004 K CA -0.577 55.698 56.287 -0.020 0.000 0.891 1004 K CB 0.667 33.191 32.500 0.040 0.000 1.117 1004 K HN 0.487 nan 8.250 nan 0.000 0.443 1005 L N 1.198 122.391 121.223 -0.049 0.000 2.393 1005 L HA 0.596 4.934 4.340 -0.004 0.000 0.260 1005 L C -0.884 175.955 176.870 -0.053 0.000 1.002 1005 L CA -0.896 53.887 54.840 -0.095 0.000 0.818 1005 L CB 1.354 43.296 42.059 -0.195 0.000 1.369 1005 L HN 0.400 nan 8.230 nan 0.000 0.412 1006 K N 1.354 121.720 120.400 -0.057 0.000 2.183 1006 K HA 0.524 4.842 4.320 -0.004 0.000 0.274 1006 K C -1.303 175.273 176.600 -0.039 0.000 1.009 1006 K CA -0.440 55.870 56.287 0.038 0.000 0.888 1006 K CB 0.648 33.170 32.500 0.037 0.000 1.078 1006 K HN 0.538 nan 8.250 nan 0.000 0.459 1007 F N 1.909 121.772 119.950 -0.145 0.000 2.370 1007 F HA 0.252 4.777 4.527 -0.003 0.000 0.319 1007 F C 0.321 175.996 175.800 -0.207 0.000 1.129 1007 F CA -0.487 57.324 58.000 -0.315 0.000 1.109 1007 F CB 0.818 39.426 39.000 -0.654 0.000 1.262 1007 F HN 0.529 nan 8.300 nan 0.000 0.534 1008 N N 1.173 119.825 118.700 -0.080 0.000 2.690 1008 N HA 0.309 5.047 4.740 -0.004 0.000 0.255 1008 N C -1.452 174.080 175.510 0.037 0.000 1.195 1008 N CA -0.312 52.757 53.050 0.031 0.000 0.790 1008 N CB 0.409 38.920 38.487 0.041 0.000 1.216 1008 N HN 0.187 nan 8.380 nan 0.000 0.528 1009 F N 0.305 120.354 119.950 0.164 0.000 2.380 1009 F HA 0.380 4.905 4.527 -0.003 0.000 0.325 1009 F C 1.414 177.264 175.800 0.084 0.000 1.136 1009 F CA -0.631 57.455 58.000 0.143 0.000 1.171 1009 F CB 0.884 39.945 39.000 0.101 0.000 1.230 1009 F HN 0.037 nan 8.300 nan 0.000 0.554 1010 K N -0.581 119.976 120.400 0.262 0.000 2.455 1010 K HA 0.150 4.468 4.320 -0.004 0.000 0.206 1010 K C 0.309 176.978 176.600 0.116 0.000 1.027 1010 K CA -0.084 56.292 56.287 0.148 0.000 1.113 1010 K CB 0.556 33.114 32.500 0.097 0.000 0.850 1010 K HN 0.633 nan 8.250 nan 0.000 0.503 1011 T N 0.000 114.634 114.554 0.133 0.000 3.816 1011 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 1011 T CA 0.000 62.135 62.100 0.059 0.000 1.349 1011 T CB 0.000 68.889 68.868 0.034 0.000 0.612 1011 T HN 0.000 nan 8.240 nan 0.000 0.658