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 1wb4_1_B DATA FIRST_RESID 803 DATA SEQUENCE SFKYESAVQY RPAPDSYLNP CPQAGRIVKE TYTGINGTKS LNVYLPYGYD DATA SEQUENCE PNKKYNIFYL MHGGGENENT IFSNDVKLQN ILDHAIMNGE LEPLIVVTPT DATA SEQUENCE FNGGNCTAQN FYQEFRQNVI PFVESKYSTY AESTTPQGIA ASRMHRGFGG DATA SEQUENCE FAMGGLTTWY VMVNCLDYVA YFMPLSGDYW YGNSPQDKAN SIAEAINRSG DATA SEQUENCE LSKREYFVFA ATGSEDIAYA NMNPQIEAMK ALPHFDYTSD FSKGNFYFLV DATA SEQUENCE APGATHWWGY VRHYIYDALP YFFHELEHHH HHH 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 803 S HA 0.000 nan 4.470 nan 0.000 0.327 803 S C 0.000 174.595 174.600 -0.008 0.000 1.055 803 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 803 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 804 F N 4.282 124.155 119.950 -0.127 0.000 2.538 804 F HA 0.565 5.091 4.527 -0.001 0.000 0.371 804 F C 0.042 175.730 175.800 -0.186 0.000 1.087 804 F CA 0.462 58.328 58.000 -0.225 0.000 1.250 804 F CB 0.457 39.203 39.000 -0.423 0.000 1.110 804 F HN 0.288 nan 8.300 nan 0.000 0.570 805 K N 6.537 126.220 120.400 -1.195 0.000 2.426 805 K HA 0.195 4.514 4.320 -0.001 0.000 0.254 805 K C -1.345 174.471 176.600 -1.307 0.000 0.936 805 K CA -0.747 54.966 56.287 -0.957 0.000 0.801 805 K CB 1.409 33.656 32.500 -0.422 0.000 1.139 805 K HN 0.511 nan 8.250 nan 0.000 0.424 806 Y N 1.442 121.198 120.300 -0.906 0.000 2.610 806 Y HA -0.017 4.532 4.550 -0.001 0.000 0.332 806 Y C 1.106 176.852 175.900 -0.257 0.000 1.201 806 Y CA 0.679 58.449 58.100 -0.550 0.000 1.465 806 Y CB 0.385 38.743 38.460 -0.170 0.000 1.283 806 Y HN 0.381 nan 8.280 nan 0.000 0.563 807 E N 0.373 120.636 120.200 0.105 0.000 2.227 807 E HA 0.221 4.571 4.350 -0.001 0.000 0.268 807 E C 0.377 176.996 176.600 0.032 0.000 0.990 807 E CA -0.071 56.367 56.400 0.062 0.000 0.856 807 E CB 1.335 31.066 29.700 0.052 0.000 1.159 807 E HN 0.681 nan 8.360 nan 0.000 0.401 808 S N 0.331 116.013 115.700 -0.029 0.000 2.470 808 S HA 0.115 4.585 4.470 -0.001 0.000 0.225 808 S C 0.911 175.409 174.600 -0.170 0.000 1.006 808 S CA 0.164 58.316 58.200 -0.080 0.000 0.934 808 S CB 0.357 63.549 63.200 -0.014 0.000 0.778 808 S HN 0.449 nan 8.310 nan 0.000 0.517 809 A N 1.344 124.085 122.820 -0.133 0.000 3.370 809 A HA 0.634 4.954 4.320 -0.001 0.000 0.295 809 A C -0.218 177.328 177.584 -0.064 0.000 1.030 809 A CA -0.493 51.497 52.037 -0.078 0.000 0.883 809 A CB 0.386 19.456 19.000 0.116 0.000 1.191 809 A HN 0.370 nan 8.150 nan 0.000 0.507 810 V N 1.659 121.402 119.914 -0.286 0.000 2.694 810 V HA 0.112 4.231 4.120 -0.001 0.000 0.306 810 V C -0.161 175.979 176.094 0.076 0.000 1.054 810 V CA 0.668 62.908 62.300 -0.101 0.000 1.161 810 V CB 0.878 32.577 31.823 -0.206 0.000 0.916 810 V HN 0.756 nan 8.190 nan 0.000 0.490 811 Q N 4.395 124.245 119.800 0.083 0.000 2.257 811 Q HA 0.281 4.620 4.340 -0.001 0.000 0.262 811 Q C -0.717 175.366 176.000 0.138 0.000 0.997 811 Q CA -0.655 55.216 55.803 0.115 0.000 0.873 811 Q CB 1.682 30.467 28.738 0.079 0.000 1.312 811 Q HN 0.806 nan 8.270 nan 0.000 0.450 812 Y N 1.731 122.056 120.300 0.040 0.000 2.717 812 Y HA 0.062 4.611 4.550 -0.001 0.000 0.330 812 Y C -0.241 175.700 175.900 0.069 0.000 1.217 812 Y CA 0.697 58.834 58.100 0.062 0.000 1.506 812 Y CB 0.435 38.918 38.460 0.038 0.000 1.268 812 Y HN 0.508 nan 8.280 nan 0.000 0.561 813 R N 8.427 128.559 120.500 -0.612 0.000 2.518 813 R HA 0.386 4.726 4.340 -0.001 0.000 0.287 813 R C -3.170 172.773 176.300 -0.595 0.000 1.135 813 R CA -2.016 53.755 56.100 -0.548 0.000 0.967 813 R CB 1.652 31.840 30.300 -0.186 0.000 1.212 813 R HN 0.434 nan 8.270 nan 0.000 0.422 814 P HA 0.082 nan 4.420 nan 0.000 0.272 814 P C -0.509 176.538 177.300 -0.421 0.000 1.223 814 P CA -0.172 62.532 63.100 -0.659 0.000 0.784 814 P CB 0.815 32.045 31.700 -0.783 0.000 0.923 815 A N 4.251 126.798 122.820 -0.455 0.000 2.520 815 A HA 0.285 4.604 4.320 -0.001 0.000 0.235 815 A C -1.937 175.253 177.584 -0.657 0.000 1.065 815 A CA -0.772 50.734 52.037 -0.884 0.000 0.764 815 A CB -1.701 16.709 19.000 -0.984 0.000 1.002 815 A HN 0.431 nan 8.150 nan 0.000 0.502 816 P HA 0.004 nan 4.420 nan 0.000 0.267 816 P C 0.122 177.248 177.300 -0.291 0.000 1.201 816 P CA -0.057 62.764 63.100 -0.465 0.000 0.775 816 P CB 0.441 31.860 31.700 -0.469 0.000 0.854 817 D N 0.356 120.655 120.400 -0.168 0.000 2.182 817 D HA -0.139 4.500 4.640 -0.001 0.000 0.201 817 D C 1.810 178.079 176.300 -0.051 0.000 0.986 817 D CA 1.748 55.694 54.000 -0.090 0.000 0.847 817 D CB -0.469 40.294 40.800 -0.062 0.000 0.942 817 D HN 0.422 nan 8.370 nan 0.000 0.467 818 S N -0.327 115.339 115.700 -0.057 0.000 2.442 818 S HA -0.195 4.275 4.470 -0.001 0.000 0.236 818 S C 1.849 176.379 174.600 -0.117 0.000 1.007 818 S CA 0.517 58.677 58.200 -0.067 0.000 0.965 818 S CB -0.592 62.559 63.200 -0.082 0.000 0.773 818 S HN 0.200 nan 8.310 nan 0.000 0.504 819 Y N 1.649 121.750 120.300 -0.331 0.000 2.571 819 Y HA 0.313 4.863 4.550 -0.001 0.000 0.294 819 Y C 1.807 177.701 175.900 -0.010 0.000 1.141 819 Y CA -0.392 57.546 58.100 -0.271 0.000 1.308 819 Y CB -0.501 37.803 38.460 -0.261 0.000 1.002 819 Y HN 0.302 nan 8.280 nan 0.000 0.551 820 L N -0.608 120.671 121.223 0.093 0.000 2.509 820 L HA 0.008 4.347 4.340 -0.001 0.000 0.222 820 L C 0.230 177.132 176.870 0.053 0.000 1.123 820 L CA 0.146 55.017 54.840 0.052 0.000 0.856 820 L CB -0.252 41.813 42.059 0.012 0.000 0.985 820 L HN 0.041 nan 8.230 nan 0.000 0.456 821 N N 0.024 118.776 118.700 0.086 0.000 2.489 821 N HA 0.316 5.056 4.740 -0.001 0.000 0.284 821 N C -2.452 173.140 175.510 0.137 0.000 1.158 821 N CA -1.807 51.292 53.050 0.083 0.000 0.965 821 N CB 0.510 39.032 38.487 0.059 0.000 1.195 821 N HN -0.265 nan 8.380 nan 0.000 0.506 822 P HA -0.018 nan 4.420 nan 0.000 0.265 822 P C -0.172 177.075 177.300 -0.089 0.000 1.193 822 P CA -0.079 62.994 63.100 -0.046 0.000 0.765 822 P CB 0.397 32.066 31.700 -0.052 0.000 0.823 823 C N 6.751 125.834 119.300 -0.362 0.000 2.350 823 C HA 0.433 4.893 4.460 -0.001 0.000 0.348 823 C C -0.829 173.973 174.990 -0.312 0.000 1.260 823 C CA -2.083 56.622 59.018 -0.521 0.000 1.966 823 C CB 0.389 27.474 27.740 -1.092 0.000 2.380 823 C HN 0.563 nan 8.230 nan 0.000 0.535 824 P HA -0.087 nan 4.420 nan 0.000 0.223 824 P C 0.127 177.229 177.300 -0.329 0.000 1.151 824 P CA 1.235 64.210 63.100 -0.209 0.000 0.787 824 P CB 0.045 31.654 31.700 -0.151 0.000 0.788 825 Q N 0.500 119.981 119.800 -0.532 0.000 3.181 825 Q HA 0.443 4.783 4.340 -0.001 0.000 0.293 825 Q C -0.167 175.484 176.000 -0.583 0.000 1.406 825 Q CA -0.490 54.669 55.803 -1.073 0.000 1.026 825 Q CB 0.133 28.133 28.738 -1.230 0.000 1.630 825 Q HN 0.127 nan 8.270 nan 0.000 0.553 826 A N 0.762 123.436 122.820 -0.243 0.000 2.289 826 A HA 0.617 4.936 4.320 -0.001 0.000 0.298 826 A C 0.599 178.156 177.584 -0.046 0.000 1.208 826 A CA -0.379 51.580 52.037 -0.130 0.000 0.845 826 A CB 0.726 19.650 19.000 -0.126 0.000 1.125 826 A HN 0.551 nan 8.150 nan 0.000 0.517 827 G N 1.295 109.998 108.800 -0.162 0.000 2.432 827 G HA2 0.363 4.323 3.960 -0.001 0.000 0.239 827 G HA3 0.363 4.323 3.960 -0.001 0.000 0.239 827 G C 0.321 174.947 174.900 -0.457 0.000 1.291 827 G CA -0.429 44.381 45.100 -0.484 0.000 0.863 827 G HN 0.917 nan 8.290 nan 0.000 0.560 828 R N 1.317 121.552 120.500 -0.442 0.000 2.438 828 R HA 0.303 4.643 4.340 -0.001 0.000 0.287 828 R C -0.266 175.791 176.300 -0.405 0.000 1.077 828 R CA -0.267 55.630 56.100 -0.337 0.000 1.034 828 R CB 0.316 30.456 30.300 -0.266 0.000 0.993 828 R HN 0.422 nan 8.270 nan 0.000 0.459 829 I N 4.897 125.293 120.570 -0.290 0.000 2.362 829 I HA 0.235 4.404 4.170 -0.001 0.000 0.289 829 I C -0.698 175.332 176.117 -0.144 0.000 0.994 829 I CA -0.952 60.193 61.300 -0.258 0.000 1.158 829 I CB 2.001 39.828 38.000 -0.288 0.000 1.315 829 I HN 0.278 nan 8.210 nan 0.000 0.451 830 V N 5.765 125.608 119.914 -0.119 0.000 2.384 830 V HA 0.305 4.424 4.120 -0.001 0.000 0.287 830 V C 0.072 176.196 176.094 0.050 0.000 1.020 830 V CA -0.896 61.386 62.300 -0.030 0.000 0.850 830 V CB 1.562 33.380 31.823 -0.007 0.000 0.987 830 V HN 0.576 nan 8.190 nan 0.000 0.436 831 K N 4.795 125.241 120.400 0.076 0.000 2.339 831 K HA 0.329 4.649 4.320 -0.001 0.000 0.286 831 K C -0.196 176.503 176.600 0.166 0.000 1.050 831 K CA 0.354 56.710 56.287 0.115 0.000 0.956 831 K CB 0.498 33.047 32.500 0.082 0.000 0.990 831 K HN 0.666 nan 8.250 nan 0.000 0.475 832 E N 2.693 123.036 120.200 0.239 0.000 2.277 832 E HA 0.411 4.761 4.350 -0.001 0.000 0.266 832 E C -0.803 175.965 176.600 0.281 0.000 0.901 832 E CA -0.785 55.820 56.400 0.342 0.000 0.782 832 E CB 2.132 32.182 29.700 0.583 0.000 1.228 832 E HN 0.646 nan 8.360 nan 0.000 0.424 833 T N 1.953 116.638 114.554 0.220 0.000 2.886 833 T HA 0.565 4.915 4.350 -0.001 0.000 0.292 833 T C -1.092 173.558 174.700 -0.083 0.000 1.012 833 T CA -0.723 61.399 62.100 0.038 0.000 0.982 833 T CB 0.538 69.410 68.868 0.007 0.000 1.018 833 T HN 0.427 nan 8.240 nan 0.000 0.451 834 Y N -0.868 119.215 120.300 -0.360 0.000 2.615 834 Y HA 0.833 5.383 4.550 -0.001 0.000 0.341 834 Y C -0.800 174.956 175.900 -0.240 0.000 1.089 834 Y CA -1.218 56.564 58.100 -0.530 0.000 1.049 834 Y CB 0.934 38.659 38.460 -1.225 0.000 1.296 834 Y HN 0.422 nan 8.280 nan 0.000 0.470 835 T N 1.723 116.212 114.554 -0.108 0.000 2.807 835 T HA 0.747 5.097 4.350 -0.001 0.000 0.279 835 T C -0.046 174.696 174.700 0.069 0.000 0.993 835 T CA -0.134 61.909 62.100 -0.095 0.000 0.970 835 T CB 1.230 70.069 68.868 -0.048 0.000 0.950 835 T HN 1.160 nan 8.240 nan 0.000 0.441 836 G N 1.029 109.868 108.800 0.064 0.000 3.166 836 G HA2 0.530 4.489 3.960 -0.001 0.000 0.267 836 G HA3 0.530 4.489 3.960 -0.001 0.000 0.267 836 G C 0.965 175.902 174.900 0.062 0.000 1.256 836 G CA -0.799 44.378 45.100 0.128 0.000 0.859 836 G HN 0.790 nan 8.290 nan 0.000 0.590 837 I N -2.029 118.577 120.570 0.059 0.000 2.614 837 I HA 0.053 4.223 4.170 -0.001 0.000 0.258 837 I C 0.625 176.757 176.117 0.025 0.000 1.189 837 I CA 1.003 62.320 61.300 0.028 0.000 1.462 837 I CB -0.049 37.955 38.000 0.008 0.000 1.092 837 I HN 0.062 nan 8.210 nan 0.000 0.442 838 N N 1.836 120.560 118.700 0.040 0.000 2.321 838 N HA 0.284 5.024 4.740 -0.001 0.000 0.242 838 N C 0.750 176.265 175.510 0.007 0.000 1.141 838 N CA 0.845 53.918 53.050 0.038 0.000 0.864 838 N CB 0.932 39.466 38.487 0.079 0.000 1.100 838 N HN 0.649 nan 8.380 nan 0.000 0.510 839 G N 0.279 109.070 108.800 -0.014 0.000 2.632 839 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.224 839 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.224 839 G C -0.540 174.284 174.900 -0.127 0.000 1.341 839 G CA -0.648 44.423 45.100 -0.048 0.000 0.880 839 G HN 0.160 nan 8.290 nan 0.000 0.566 840 T N 1.975 116.445 114.554 -0.140 0.000 2.794 840 T HA 0.576 4.925 4.350 -0.001 0.000 0.296 840 T C 0.420 174.954 174.700 -0.276 0.000 0.949 840 T CA 0.415 62.378 62.100 -0.228 0.000 1.101 840 T CB 0.872 69.656 68.868 -0.140 0.000 0.905 840 T HN 0.654 nan 8.240 nan 0.000 0.516 841 K N 1.444 121.534 120.400 -0.515 0.000 2.495 841 K HA 0.711 5.030 4.320 -0.001 0.000 0.268 841 K C -0.795 175.542 176.600 -0.438 0.000 1.008 841 K CA -0.892 55.139 56.287 -0.425 0.000 0.882 841 K CB 2.251 34.524 32.500 -0.377 0.000 1.443 841 K HN 0.449 nan 8.250 nan 0.000 0.447 842 S N 0.346 115.979 115.700 -0.112 0.000 2.634 842 S HA 0.761 5.231 4.470 -0.001 0.000 0.296 842 S C -1.456 173.285 174.600 0.235 0.000 1.104 842 S CA -0.868 57.372 58.200 0.067 0.000 0.920 842 S CB 1.249 64.476 63.200 0.045 0.000 1.111 842 S HN 0.480 nan 8.310 nan 0.000 0.493 843 L N -0.578 120.815 121.223 0.283 0.000 2.600 843 L HA 0.744 5.083 4.340 -0.001 0.000 0.257 843 L C -1.289 175.714 176.870 0.221 0.000 1.048 843 L CA -0.804 54.197 54.840 0.267 0.000 0.869 843 L CB 1.043 43.320 42.059 0.362 0.000 1.482 843 L HN 0.390 nan 8.230 nan 0.000 0.408 844 N N -0.049 118.766 118.700 0.192 0.000 2.361 844 N HA 0.713 5.453 4.740 -0.001 0.000 0.302 844 N C -1.418 174.204 175.510 0.187 0.000 1.074 844 N CA -0.400 52.773 53.050 0.206 0.000 0.850 844 N CB 2.821 41.492 38.487 0.306 0.000 1.228 844 N HN 0.524 nan 8.380 nan 0.000 0.491 845 V N 2.690 122.643 119.914 0.065 0.000 2.378 845 V HA 0.190 4.309 4.120 -0.001 0.000 0.288 845 V C -0.760 175.230 176.094 -0.173 0.000 1.016 845 V CA -0.851 61.383 62.300 -0.111 0.000 0.840 845 V CB 0.840 32.407 31.823 -0.428 0.000 0.994 845 V HN 0.569 nan 8.190 nan 0.000 0.431 846 Y N 6.391 126.554 120.300 -0.228 0.000 2.365 846 Y HA 0.631 5.181 4.550 -0.000 0.000 0.340 846 Y C -0.475 175.192 175.900 -0.388 0.000 1.016 846 Y CA -0.431 57.461 58.100 -0.347 0.000 1.196 846 Y CB 0.754 39.030 38.460 -0.306 0.000 1.167 846 Y HN 0.537 nan 8.280 nan 0.000 0.509 847 L N 9.511 130.212 121.223 -0.869 0.000 2.309 847 L HA 0.512 4.852 4.340 -0.001 0.000 0.282 847 L C -2.122 174.187 176.870 -0.935 0.000 1.036 847 L CA -2.334 51.984 54.840 -0.871 0.000 0.806 847 L CB 1.618 43.122 42.059 -0.925 0.000 1.220 847 L HN 0.547 nan 8.230 nan 0.000 0.429 848 P HA -0.072 nan 4.420 nan 0.000 0.272 848 P C -0.935 176.242 177.300 -0.204 0.000 1.230 848 P CA -0.246 62.658 63.100 -0.327 0.000 0.788 848 P CB 0.481 32.130 31.700 -0.085 0.000 0.949 849 Y N 1.439 121.613 120.300 -0.211 0.000 2.717 849 Y HA 0.245 4.795 4.550 -0.001 0.000 0.330 849 Y C 1.672 177.537 175.900 -0.058 0.000 1.217 849 Y CA 1.963 59.981 58.100 -0.135 0.000 1.506 849 Y CB -0.440 37.958 38.460 -0.103 0.000 1.268 849 Y HN 0.849 nan 8.280 nan 0.000 0.561 850 G N 3.863 112.344 108.800 -0.532 0.000 2.159 850 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.256 850 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.256 850 G C -0.090 174.744 174.900 -0.109 0.000 0.977 850 G CA -0.017 44.879 45.100 -0.341 0.000 0.652 850 G HN 0.984 nan 8.290 nan 0.000 0.531 851 Y N 1.974 122.137 120.300 -0.227 0.000 2.944 851 Y HA 0.331 4.880 4.550 -0.001 0.000 0.340 851 Y C 0.181 176.040 175.900 -0.068 0.000 1.275 851 Y CA 0.543 58.508 58.100 -0.225 0.000 1.590 851 Y CB 0.581 38.830 38.460 -0.352 0.000 1.218 851 Y HN 0.202 nan 8.280 nan 0.000 0.576 852 D N 8.550 128.664 120.400 -0.478 0.000 2.481 852 D HA 0.304 4.944 4.640 -0.001 0.000 0.246 852 D C -2.276 173.670 176.300 -0.590 0.000 1.109 852 D CA -2.521 51.235 54.000 -0.406 0.000 0.845 852 D CB 2.063 42.771 40.800 -0.153 0.000 1.160 852 D HN 0.275 nan 8.370 nan 0.000 0.534 853 P HA -0.015 nan 4.420 nan 0.000 0.228 853 P C 0.326 177.510 177.300 -0.194 0.000 1.151 853 P CA 0.867 63.754 63.100 -0.354 0.000 0.770 853 P CB 0.191 31.798 31.700 -0.156 0.000 0.786 854 N N -1.140 117.448 118.700 -0.186 0.000 2.463 854 N HA 0.003 4.743 4.740 -0.001 0.000 0.181 854 N C 0.469 175.867 175.510 -0.186 0.000 1.078 854 N CA 0.270 53.228 53.050 -0.153 0.000 0.902 854 N CB 0.016 38.426 38.487 -0.127 0.000 0.970 854 N HN 0.203 nan 8.380 nan 0.000 0.451 855 K N 0.882 121.148 120.400 -0.222 0.000 2.106 855 K HA 0.343 4.663 4.320 -0.001 0.000 0.246 855 K C -0.425 175.912 176.600 -0.439 0.000 0.987 855 K CA -0.454 55.623 56.287 -0.349 0.000 0.904 855 K CB 1.354 33.601 32.500 -0.422 0.000 1.071 855 K HN -0.117 nan 8.250 nan 0.000 0.453 856 K N 1.857 121.875 120.400 -0.637 0.000 2.206 856 K HA 0.307 4.626 4.320 -0.001 0.000 0.264 856 K C -1.236 174.880 176.600 -0.807 0.000 0.967 856 K CA -0.553 55.281 56.287 -0.754 0.000 0.844 856 K CB 0.988 32.726 32.500 -1.271 0.000 1.099 856 K HN 0.383 nan 8.250 nan 0.000 0.441 857 Y N 1.000 121.191 120.300 -0.181 0.000 2.429 857 Y HA 0.218 4.768 4.550 -0.001 0.000 0.342 857 Y C 0.540 176.519 175.900 0.131 0.000 1.004 857 Y CA -1.133 56.995 58.100 0.047 0.000 1.075 857 Y CB 1.191 39.707 38.460 0.093 0.000 1.214 857 Y HN 0.517 nan 8.280 nan 0.000 0.455 858 N N 2.434 121.283 118.700 0.248 0.000 2.329 858 N HA 0.074 4.814 4.740 -0.001 0.000 0.237 858 N C -0.914 174.534 175.510 -0.104 0.000 1.258 858 N CA 0.422 53.387 53.050 -0.141 0.000 0.866 858 N CB 0.700 38.820 38.487 -0.612 0.000 1.102 858 N HN 0.693 nan 8.380 nan 0.000 0.440 859 I N 0.871 121.328 120.570 -0.190 0.000 2.619 859 I HA 0.407 4.577 4.170 -0.001 0.000 0.292 859 I C -1.695 174.517 176.117 0.158 0.000 1.100 859 I CA -0.873 60.413 61.300 -0.023 0.000 1.043 859 I CB 1.266 39.265 38.000 -0.002 0.000 1.239 859 I HN 0.276 nan 8.210 nan 0.000 0.420 860 F N 8.033 127.980 119.950 -0.004 0.000 2.499 860 F HA 0.529 5.056 4.527 -0.001 0.000 0.333 860 F C -1.711 174.066 175.800 -0.038 0.000 1.138 860 F CA -0.661 57.446 58.000 0.177 0.000 0.945 860 F CB 0.942 40.105 39.000 0.273 0.000 1.181 860 F HN 0.270 nan 8.300 nan 0.000 0.435 861 Y N 6.503 126.599 120.300 -0.339 0.000 2.313 861 Y HA 0.581 5.130 4.550 -0.001 0.000 0.332 861 Y C -0.661 174.493 175.900 -1.243 0.000 1.071 861 Y CA -0.685 57.081 58.100 -0.557 0.000 1.169 861 Y CB 1.465 39.778 38.460 -0.244 0.000 1.192 861 Y HN 0.550 nan 8.280 nan 0.000 0.487 862 L N 5.355 126.105 121.223 -0.787 0.000 2.406 862 L HA 0.578 4.918 4.340 -0.001 0.000 0.272 862 L C -1.277 175.340 176.870 -0.422 0.000 0.980 862 L CA -0.981 53.424 54.840 -0.725 0.000 0.831 862 L CB 1.491 43.238 42.059 -0.521 0.000 1.253 862 L HN 0.681 nan 8.230 nan 0.000 0.406 863 M N 4.376 123.780 119.600 -0.328 0.000 2.300 863 M HA 0.425 4.905 4.480 -0.001 0.000 0.348 863 M C -0.274 176.026 176.300 0.001 0.000 1.151 863 M CA -0.110 55.063 55.300 -0.211 0.000 1.046 863 M CB 0.840 33.371 32.600 -0.114 0.000 1.647 863 M HN 0.763 nan 8.290 nan 0.000 0.451 864 H N 2.018 121.103 119.070 0.025 0.000 2.654 864 H HA 0.686 5.241 4.556 -0.001 0.000 0.376 864 H C 0.386 175.850 175.328 0.226 0.000 1.503 864 H CA -0.331 55.827 56.048 0.184 0.000 1.464 864 H CB -0.162 29.574 29.762 -0.042 0.000 1.565 864 H HN 0.729 nan 8.280 nan 0.000 0.614 865 G N -1.505 107.615 108.800 0.533 0.000 2.557 865 G HA2 0.459 4.419 3.960 -0.001 0.000 0.302 865 G HA3 0.459 4.419 3.960 -0.001 0.000 0.302 865 G C 0.075 175.274 174.900 0.498 0.000 1.311 865 G CA -0.809 44.498 45.100 0.345 0.000 1.030 865 G HN 0.887 nan 8.290 nan 0.000 0.509 866 G N -1.914 107.111 108.800 0.375 0.000 2.380 866 G HA2 0.490 4.449 3.960 -0.001 0.000 0.242 866 G HA3 0.490 4.449 3.960 -0.001 0.000 0.242 866 G C 1.249 176.315 174.900 0.277 0.000 1.298 866 G CA 0.834 46.164 45.100 0.384 0.000 0.878 866 G HN 1.969 nan 8.290 nan 0.000 0.542 867 G N 1.261 110.204 108.800 0.238 0.000 2.184 867 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.264 867 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.264 867 G C 0.353 175.278 174.900 0.043 0.000 0.975 867 G CA 0.916 46.097 45.100 0.135 0.000 0.642 867 G HN 0.779 nan 8.290 nan 0.000 0.536 868 E N -0.008 120.179 120.200 -0.023 0.000 2.601 868 E HA 0.621 4.970 4.350 -0.001 0.000 0.250 868 E C 0.327 176.439 176.600 -0.813 0.000 1.099 868 E CA -0.313 55.932 56.400 -0.259 0.000 0.968 868 E CB 0.750 30.420 29.700 -0.050 0.000 1.290 868 E HN 0.506 nan 8.360 nan 0.000 0.505 869 N N -1.447 116.702 118.700 -0.918 0.000 3.039 869 N HA -0.020 4.719 4.740 -0.001 0.000 0.257 869 N C 0.201 175.391 175.510 -0.534 0.000 1.497 869 N CA -0.675 51.871 53.050 -0.839 0.000 0.861 869 N CB 0.284 38.560 38.487 -0.353 0.000 1.479 869 N HN 0.420 nan 8.380 nan 0.000 0.547 870 E N -0.340 119.723 120.200 -0.228 0.000 2.331 870 E HA -0.182 4.167 4.350 -0.001 0.000 0.199 870 E C -0.293 176.243 176.600 -0.107 0.000 1.008 870 E CA 1.162 57.517 56.400 -0.075 0.000 0.843 870 E CB -0.508 29.203 29.700 0.018 0.000 0.761 870 E HN 0.574 nan 8.360 nan 0.000 0.507 871 N N 0.440 119.062 118.700 -0.131 0.000 2.299 871 N HA 0.029 4.768 4.740 -0.001 0.000 0.187 871 N C 1.194 176.609 175.510 -0.159 0.000 1.099 871 N CA 0.658 53.651 53.050 -0.097 0.000 0.867 871 N CB 0.309 38.763 38.487 -0.055 0.000 0.974 871 N HN 0.150 nan 8.380 nan 0.000 0.477 872 T N 1.804 116.217 114.554 -0.235 0.000 2.708 872 T HA 0.038 4.387 4.350 -0.001 0.000 0.266 872 T C 2.079 176.527 174.700 -0.419 0.000 1.037 872 T CA 0.709 62.647 62.100 -0.270 0.000 1.146 872 T CB -0.036 68.688 68.868 -0.241 0.000 0.865 872 T HN 0.154 nan 8.240 nan 0.000 0.435 873 I N 0.130 120.348 120.570 -0.586 0.000 2.361 873 I HA -0.101 4.068 4.170 -0.001 0.000 0.251 873 I C 1.229 176.999 176.117 -0.578 0.000 1.133 873 I CA 1.165 61.953 61.300 -0.852 0.000 1.413 873 I CB -0.188 37.230 38.000 -0.970 0.000 1.073 873 I HN 0.172 nan 8.210 nan 0.000 0.424 874 F N 0.483 120.276 119.950 -0.262 0.000 2.693 874 F HA 0.153 4.680 4.527 -0.001 0.000 0.303 874 F C 1.633 177.339 175.800 -0.157 0.000 1.097 874 F CA -0.781 57.107 58.000 -0.188 0.000 1.330 874 F CB -0.997 37.930 39.000 -0.122 0.000 1.067 874 F HN -0.054 nan 8.300 nan 0.000 0.565 875 S N -0.559 115.116 115.700 -0.042 0.000 2.655 875 S HA 0.111 4.581 4.470 -0.001 0.000 0.265 875 S C 1.305 175.869 174.600 -0.060 0.000 1.240 875 S CA -0.568 57.602 58.200 -0.050 0.000 0.986 875 S CB 0.668 63.819 63.200 -0.082 0.000 0.985 875 S HN 0.180 nan 8.310 nan 0.000 0.562 876 N N 0.768 119.444 118.700 -0.039 0.000 2.520 876 N HA -0.066 4.674 4.740 -0.001 0.000 0.185 876 N C 0.424 175.915 175.510 -0.032 0.000 1.068 876 N CA 0.715 53.747 53.050 -0.030 0.000 0.911 876 N CB -0.433 38.048 38.487 -0.010 0.000 0.961 876 N HN 0.587 nan 8.380 nan 0.000 0.446 877 D N -0.579 119.794 120.400 -0.045 0.000 2.347 877 D HA 0.007 4.646 4.640 -0.001 0.000 0.215 877 D C 1.566 177.804 176.300 -0.103 0.000 0.976 877 D CA 0.454 54.443 54.000 -0.019 0.000 0.884 877 D CB 0.706 41.514 40.800 0.013 0.000 0.915 877 D HN 0.112 nan 8.370 nan 0.000 0.526 878 V N -0.562 119.229 119.914 -0.206 0.000 3.177 878 V HA 0.059 4.178 4.120 -0.001 0.000 0.219 878 V C 0.498 176.442 176.094 -0.250 0.000 1.344 878 V CA -0.352 61.744 62.300 -0.340 0.000 1.324 878 V CB 0.516 31.933 31.823 -0.677 0.000 1.165 878 V HN -0.010 nan 8.190 nan 0.000 0.510 879 K N 0.074 120.372 120.400 -0.170 0.000 3.129 879 K HA -0.242 4.078 4.320 -0.001 0.000 0.273 879 K C 0.851 177.403 176.600 -0.080 0.000 1.123 879 K CA 0.653 56.888 56.287 -0.087 0.000 0.800 879 K CB -1.624 30.832 32.500 -0.074 0.000 1.238 879 K HN 0.348 nan 8.250 nan 0.000 0.492 880 L N 1.962 123.133 121.223 -0.087 0.000 2.127 880 L HA -0.232 4.107 4.340 -0.001 0.000 0.211 880 L C 2.818 179.672 176.870 -0.028 0.000 1.089 880 L CA 2.229 57.027 54.840 -0.070 0.000 0.757 880 L CB -0.284 41.705 42.059 -0.117 0.000 0.899 880 L HN 0.414 nan 8.230 nan 0.000 0.434 881 Q N -0.958 118.850 119.800 0.012 0.000 2.181 881 Q HA -0.248 4.092 4.340 -0.001 0.000 0.205 881 Q C 1.542 177.468 176.000 -0.124 0.000 0.980 881 Q CA 1.927 57.619 55.803 -0.184 0.000 0.862 881 Q CB -0.956 27.611 28.738 -0.285 0.000 0.905 881 Q HN 0.545 nan 8.270 nan 0.000 0.429 882 N N 1.293 119.943 118.700 -0.082 0.000 2.142 882 N HA -0.023 4.716 4.740 -0.001 0.000 0.186 882 N C 2.078 177.575 175.510 -0.022 0.000 1.023 882 N CA 1.349 54.355 53.050 -0.073 0.000 0.852 882 N CB -0.338 38.145 38.487 -0.006 0.000 0.998 882 N HN 0.329 nan 8.380 nan 0.000 0.424 883 I N 0.891 121.466 120.570 0.008 0.000 2.179 883 I HA -0.229 3.941 4.170 -0.001 0.000 0.242 883 I C 2.039 178.181 176.117 0.042 0.000 1.088 883 I CA 0.823 62.161 61.300 0.064 0.000 1.357 883 I CB -0.264 37.749 38.000 0.022 0.000 1.051 883 I HN 0.051 nan 8.210 nan 0.000 0.409 884 L N 0.231 121.421 121.223 -0.055 0.000 2.012 884 L HA -0.260 4.080 4.340 -0.001 0.000 0.210 884 L C 2.262 179.117 176.870 -0.025 0.000 1.073 884 L CA 1.382 56.167 54.840 -0.090 0.000 0.748 884 L CB -0.786 41.026 42.059 -0.411 0.000 0.891 884 L HN 0.266 nan 8.230 nan 0.000 0.431 885 D N -1.047 119.315 120.400 -0.065 0.000 2.104 885 D HA -0.192 4.447 4.640 -0.001 0.000 0.194 885 D C 2.189 178.349 176.300 -0.233 0.000 0.994 885 D CA 1.322 55.251 54.000 -0.119 0.000 0.830 885 D CB -0.272 40.376 40.800 -0.255 0.000 0.959 885 D HN 0.375 nan 8.370 nan 0.000 0.452 886 H N 0.171 119.076 119.070 -0.275 0.000 2.395 886 H HA 0.107 4.662 4.556 -0.001 0.000 0.299 886 H C 2.042 177.126 175.328 -0.408 0.000 1.070 886 H CA 1.126 56.864 56.048 -0.516 0.000 1.356 886 H CB -0.075 29.030 29.762 -1.096 0.000 1.401 886 H HN 0.085 nan 8.280 nan 0.000 0.524 887 A N 1.003 123.800 122.820 -0.038 0.000 1.898 887 A HA -0.091 4.229 4.320 -0.001 0.000 0.216 887 A C 2.616 180.258 177.584 0.097 0.000 1.181 887 A CA 1.018 53.166 52.037 0.185 0.000 0.620 887 A CB -0.661 18.548 19.000 0.349 0.000 0.819 887 A HN 0.260 nan 8.150 nan 0.000 0.442 888 I N -0.904 119.700 120.570 0.057 0.000 2.252 888 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 888 I C 2.700 178.837 176.117 0.033 0.000 1.102 888 I CA 1.745 63.083 61.300 0.063 0.000 1.385 888 I CB -0.244 37.814 38.000 0.098 0.000 1.064 888 I HN 0.493 nan 8.210 nan 0.000 0.414 889 M N 0.786 120.372 119.600 -0.022 0.000 2.159 889 M HA -0.247 4.233 4.480 -0.001 0.000 0.263 889 M C 1.514 177.807 176.300 -0.011 0.000 1.063 889 M CA 2.060 57.331 55.300 -0.048 0.000 1.110 889 M CB -0.356 32.163 32.600 -0.136 0.000 1.374 889 M HN 0.220 nan 8.290 nan 0.000 0.411 890 N N -0.520 118.184 118.700 0.007 0.000 2.467 890 N HA 0.092 4.832 4.740 -0.001 0.000 0.184 890 N C 0.744 176.287 175.510 0.055 0.000 1.106 890 N CA 0.443 53.519 53.050 0.043 0.000 0.892 890 N CB 0.196 38.739 38.487 0.092 0.000 0.969 890 N HN 0.674 nan 8.380 nan 0.000 0.454 891 G N 1.302 110.131 108.800 0.049 0.000 2.141 891 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.242 891 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.242 891 G C 0.603 175.531 174.900 0.047 0.000 0.982 891 G CA 0.261 45.383 45.100 0.037 0.000 0.662 891 G HN 0.425 nan 8.290 nan 0.000 0.527 892 E N -1.273 118.973 120.200 0.077 0.000 2.216 892 E HA 0.225 4.574 4.350 -0.001 0.000 0.192 892 E C 0.783 177.385 176.600 0.002 0.000 0.988 892 E CA 0.754 57.199 56.400 0.074 0.000 0.834 892 E CB 0.359 30.153 29.700 0.156 0.000 0.772 892 E HN 0.454 nan 8.360 nan 0.000 0.479 893 L N 1.325 122.556 121.223 0.013 0.000 2.409 893 L HA 0.265 4.604 4.340 -0.001 0.000 0.272 893 L C -1.006 175.880 176.870 0.028 0.000 0.980 893 L CA -0.600 54.226 54.840 -0.023 0.000 0.826 893 L CB 1.864 43.925 42.059 0.003 0.000 1.268 893 L HN -0.202 nan 8.230 nan 0.000 0.407 894 E N 5.896 126.120 120.200 0.040 0.000 2.398 894 E HA 0.210 4.560 4.350 -0.001 0.000 0.263 894 E C -2.195 174.489 176.600 0.139 0.000 1.046 894 E CA -1.531 54.927 56.400 0.097 0.000 0.908 894 E CB 0.207 29.997 29.700 0.149 0.000 0.963 894 E HN 0.454 nan 8.360 nan 0.000 0.431 895 P HA -0.020 nan 4.420 nan 0.000 0.266 895 P C -0.620 176.870 177.300 0.317 0.000 1.195 895 P CA 0.559 63.805 63.100 0.244 0.000 0.768 895 P CB 0.339 32.226 31.700 0.312 0.000 0.838 896 L N 0.377 121.749 121.223 0.248 0.000 2.568 896 L HA 0.606 4.945 4.340 -0.001 0.000 0.257 896 L C -1.096 175.852 176.870 0.130 0.000 1.024 896 L CA -1.409 53.562 54.840 0.218 0.000 0.854 896 L CB 1.502 43.657 42.059 0.159 0.000 1.460 896 L HN 0.076 nan 8.230 nan 0.000 0.409 897 I N 1.937 122.546 120.570 0.065 0.000 2.365 897 I HA 0.479 4.649 4.170 -0.001 0.000 0.291 897 I C -0.549 175.606 176.117 0.064 0.000 1.004 897 I CA -0.781 60.507 61.300 -0.020 0.000 1.311 897 I CB 1.790 39.713 38.000 -0.128 0.000 1.401 897 I HN 0.302 nan 8.210 nan 0.000 0.491 898 V N 7.137 127.132 119.914 0.135 0.000 2.487 898 V HA 0.397 4.517 4.120 -0.001 0.000 0.298 898 V C -0.158 175.977 176.094 0.069 0.000 1.028 898 V CA -0.669 61.707 62.300 0.127 0.000 0.860 898 V CB 1.970 33.901 31.823 0.180 0.000 0.991 898 V HN 0.386 nan 8.190 nan 0.000 0.427 899 V N 3.732 123.584 119.914 -0.104 0.000 2.459 899 V HA 0.593 4.713 4.120 -0.001 0.000 0.295 899 V C 0.291 176.354 176.094 -0.050 0.000 1.029 899 V CA -0.447 61.819 62.300 -0.056 0.000 0.874 899 V CB 2.205 33.945 31.823 -0.138 0.000 0.985 899 V HN 0.997 nan 8.190 nan 0.000 0.438 900 T N 3.318 117.865 114.554 -0.012 0.000 2.963 900 T HA 0.536 4.886 4.350 -0.001 0.000 0.343 900 T C -2.447 172.266 174.700 0.022 0.000 1.146 900 T CA -1.732 60.295 62.100 -0.122 0.000 1.016 900 T CB 1.658 70.299 68.868 -0.379 0.000 1.046 900 T HN 0.477 nan 8.240 nan 0.000 0.496 901 P HA 0.585 nan 4.420 nan 0.000 0.317 901 P C -0.425 176.895 177.300 0.033 0.000 1.307 901 P CA -0.320 62.879 63.100 0.165 0.000 0.749 901 P CB 1.172 33.083 31.700 0.350 0.000 1.377 902 T N -1.340 113.237 114.554 0.038 0.000 2.916 902 T HA 0.510 4.860 4.350 -0.001 0.000 0.305 902 T C -0.092 174.545 174.700 -0.105 0.000 1.119 902 T CA -0.532 61.557 62.100 -0.018 0.000 1.008 902 T CB 0.276 69.212 68.868 0.114 0.000 1.129 902 T HN 0.246 nan 8.240 nan 0.000 0.480 903 F N 1.787 121.656 119.950 -0.135 0.000 2.732 903 F HA 0.534 5.060 4.527 -0.001 0.000 0.303 903 F C 0.473 176.344 175.800 0.118 0.000 1.110 903 F CA -1.244 56.735 58.000 -0.036 0.000 1.355 903 F CB -0.839 38.071 39.000 -0.149 0.000 1.081 903 F HN 0.233 nan 8.300 nan 0.000 0.565 904 N N 1.457 120.301 118.700 0.239 0.000 2.381 904 N HA 0.497 5.237 4.740 -0.001 0.000 0.254 904 N C 0.447 176.057 175.510 0.166 0.000 1.264 904 N CA 0.835 54.009 53.050 0.206 0.000 0.942 904 N CB 0.694 39.229 38.487 0.080 0.000 1.190 904 N HN 0.477 nan 8.380 nan 0.000 0.495 905 G N -1.503 107.369 108.800 0.121 0.000 2.788 905 G HA2 0.406 4.366 3.960 -0.001 0.000 0.686 905 G HA3 0.406 4.366 3.960 -0.001 0.000 0.686 905 G C 0.350 175.297 174.900 0.078 0.000 1.147 905 G CA 0.032 45.178 45.100 0.077 0.000 0.755 905 G HN 1.007 nan 8.290 nan 0.000 0.634 906 G N 1.599 110.428 108.800 0.047 0.000 2.611 906 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.301 906 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.301 906 G C 0.954 175.884 174.900 0.050 0.000 1.233 906 G CA 1.036 46.160 45.100 0.040 0.000 0.993 906 G HN 1.811 nan 8.290 nan 0.000 0.553 907 N N -0.017 118.711 118.700 0.046 0.000 2.383 907 N HA 0.156 4.896 4.740 -0.001 0.000 0.192 907 N C 0.592 176.135 175.510 0.055 0.000 1.141 907 N CA 0.557 53.631 53.050 0.041 0.000 0.851 907 N CB -0.284 38.216 38.487 0.022 0.000 0.976 907 N HN 0.659 nan 8.380 nan 0.000 0.465 908 C N 1.170 120.528 119.300 0.095 0.000 2.605 908 C HA 0.564 5.024 4.460 -0.001 0.000 0.404 908 C C 0.868 175.944 174.990 0.144 0.000 1.284 908 C CA -0.078 59.026 59.018 0.144 0.000 2.199 908 C CB -0.582 27.304 27.740 0.243 0.000 2.647 908 C HN 0.560 nan 8.230 nan 0.000 0.604 909 T N 1.579 116.194 114.554 0.101 0.000 2.865 909 T HA 0.610 4.959 4.350 -0.001 0.000 0.294 909 T C 0.674 175.286 174.700 -0.148 0.000 1.119 909 T CA -0.069 62.021 62.100 -0.017 0.000 1.007 909 T CB 1.323 70.142 68.868 -0.083 0.000 1.225 909 T HN 0.920 nan 8.240 nan 0.000 0.515 910 A N 0.180 122.634 122.820 -0.610 0.000 1.940 910 A HA -0.128 4.192 4.320 -0.001 0.000 0.219 910 A C 2.286 179.673 177.584 -0.328 0.000 1.176 910 A CA 2.117 53.689 52.037 -0.775 0.000 0.631 910 A CB -1.109 17.193 19.000 -1.163 0.000 0.814 910 A HN 0.937 nan 8.150 nan 0.000 0.446 911 Q N 0.233 119.822 119.800 -0.352 0.000 2.083 911 Q HA -0.207 4.133 4.340 -0.001 0.000 0.198 911 Q C 1.421 177.295 176.000 -0.211 0.000 0.969 911 Q CA 1.799 57.314 55.803 -0.480 0.000 0.838 911 Q CB -0.230 28.182 28.738 -0.544 0.000 0.900 911 Q HN 0.797 nan 8.270 nan 0.000 0.436 912 N N -0.408 118.222 118.700 -0.116 0.000 2.280 912 N HA -0.082 4.657 4.740 -0.001 0.000 0.192 912 N C 1.200 176.565 175.510 -0.241 0.000 1.109 912 N CA 0.013 52.955 53.050 -0.181 0.000 0.855 912 N CB -0.667 37.727 38.487 -0.155 0.000 0.974 912 N HN 0.235 nan 8.380 nan 0.000 0.482 913 F N 2.068 121.950 119.950 -0.114 0.000 2.192 913 F HA -0.224 4.302 4.527 -0.001 0.000 0.301 913 F C 1.860 177.654 175.800 -0.009 0.000 1.079 913 F CA 1.358 59.355 58.000 -0.006 0.000 1.303 913 F CB -0.526 38.543 39.000 0.115 0.000 1.024 913 F HN 0.173 nan 8.300 nan 0.000 0.494 914 Y N -0.044 120.237 120.300 -0.032 0.000 2.241 914 Y HA -0.259 4.291 4.550 -0.001 0.000 0.286 914 Y C 2.074 177.932 175.900 -0.070 0.000 1.166 914 Y CA 1.419 59.480 58.100 -0.065 0.000 1.203 914 Y CB -1.491 36.974 38.460 0.009 0.000 0.977 914 Y HN 0.162 nan 8.280 nan 0.000 0.529 915 Q N 1.034 120.433 119.800 -0.668 0.000 2.046 915 Q HA -0.202 4.137 4.340 -0.001 0.000 0.200 915 Q C 2.256 178.126 176.000 -0.216 0.000 0.975 915 Q CA 1.743 57.322 55.803 -0.373 0.000 0.836 915 Q CB -0.476 27.980 28.738 -0.470 0.000 0.896 915 Q HN 0.803 nan 8.270 nan 0.000 0.428 916 E N 0.170 120.202 120.200 -0.280 0.000 2.110 916 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 916 E C 1.824 178.276 176.600 -0.246 0.000 0.988 916 E CA 0.603 56.877 56.400 -0.209 0.000 0.804 916 E CB -0.125 29.479 29.700 -0.160 0.000 0.745 916 E HN 0.204 nan 8.360 nan 0.000 0.458 917 F N 1.809 121.363 119.950 -0.661 0.000 2.069 917 F HA -0.180 4.347 4.527 -0.001 0.000 0.298 917 F C 2.230 177.936 175.800 -0.156 0.000 1.113 917 F CA 1.822 59.536 58.000 -0.477 0.000 1.214 917 F CB -0.235 38.469 39.000 -0.492 0.000 0.978 917 F HN -0.099 nan 8.300 nan 0.000 0.474 918 R N -0.340 120.056 120.500 -0.174 0.000 2.066 918 R HA -0.133 4.206 4.340 -0.001 0.000 0.232 918 R C 2.297 178.582 176.300 -0.024 0.000 1.131 918 R CA 1.830 57.887 56.100 -0.071 0.000 0.955 918 R CB -0.502 29.832 30.300 0.058 0.000 0.851 918 R HN 0.450 nan 8.270 nan 0.000 0.432 919 Q N -0.714 119.064 119.800 -0.036 0.000 2.302 919 Q HA 0.024 4.363 4.340 -0.001 0.000 0.202 919 Q C 0.894 176.889 176.000 -0.009 0.000 0.936 919 Q CA 1.016 56.818 55.803 -0.002 0.000 0.886 919 Q CB 0.407 29.146 28.738 0.000 0.000 0.986 919 Q HN 0.435 nan 8.270 nan 0.000 0.487 920 N N -1.442 117.237 118.700 -0.037 0.000 2.672 920 N HA 0.002 4.742 4.740 -0.001 0.000 0.229 920 N C 1.542 176.997 175.510 -0.092 0.000 1.043 920 N CA 0.219 53.262 53.050 -0.013 0.000 0.932 920 N CB 0.447 38.977 38.487 0.072 0.000 1.500 920 N HN -0.151 nan 8.380 nan 0.000 0.445 921 V N 1.927 121.752 119.914 -0.147 0.000 2.270 921 V HA -0.148 3.972 4.120 -0.001 0.000 0.245 921 V C 2.108 178.194 176.094 -0.013 0.000 1.043 921 V CA 1.468 63.695 62.300 -0.122 0.000 1.014 921 V CB -0.541 31.338 31.823 0.093 0.000 0.645 921 V HN 0.262 nan 8.190 nan 0.000 0.447 922 I N 0.353 120.802 120.570 -0.202 0.000 2.127 922 I HA -0.163 4.007 4.170 -0.001 0.000 0.241 922 I C -0.138 175.965 176.117 -0.023 0.000 1.075 922 I CA 1.791 62.999 61.300 -0.153 0.000 1.334 922 I CB -1.543 36.206 38.000 -0.418 0.000 1.040 922 I HN 0.364 nan 8.210 nan 0.000 0.405 923 P HA -0.190 nan 4.420 nan 0.000 0.218 923 P C 1.690 179.019 177.300 0.049 0.000 1.149 923 P CA 1.434 64.535 63.100 0.000 0.000 0.817 923 P CB -0.159 31.546 31.700 0.007 0.000 0.785 924 F N 0.608 120.528 119.950 -0.049 0.000 2.075 924 F HA -0.181 4.345 4.527 -0.001 0.000 0.297 924 F C 2.008 177.823 175.800 0.026 0.000 1.113 924 F CA 1.509 59.491 58.000 -0.032 0.000 1.218 924 F CB -0.904 38.026 39.000 -0.117 0.000 0.984 924 F HN -0.318 nan 8.300 nan 0.000 0.472 925 V N 0.627 120.565 119.914 0.040 0.000 2.307 925 V HA -0.257 3.862 4.120 -0.001 0.000 0.245 925 V C 2.053 178.178 176.094 0.050 0.000 1.045 925 V CA 2.313 64.657 62.300 0.073 0.000 1.024 925 V CB -0.704 31.305 31.823 0.310 0.000 0.651 925 V HN 0.352 nan 8.190 nan 0.000 0.449 926 E N 0.474 120.715 120.200 0.068 0.000 2.481 926 E HA -0.079 4.271 4.350 -0.001 0.000 0.195 926 E C 2.220 178.808 176.600 -0.020 0.000 1.047 926 E CA 0.974 57.410 56.400 0.061 0.000 0.867 926 E CB -0.069 29.686 29.700 0.092 0.000 0.858 926 E HN 0.737 nan 8.360 nan 0.000 0.513 927 S N 1.110 116.758 115.700 -0.087 0.000 2.406 927 S HA -0.123 4.347 4.470 -0.001 0.000 0.228 927 S C 1.954 176.436 174.600 -0.196 0.000 1.020 927 S CA 0.907 59.033 58.200 -0.123 0.000 0.965 927 S CB 0.088 63.213 63.200 -0.124 0.000 0.798 927 S HN 0.092 nan 8.310 nan 0.000 0.488 928 K N -0.675 119.531 120.400 -0.324 0.000 2.168 928 K HA 0.190 4.510 4.320 -0.001 0.000 0.201 928 K C -0.604 175.650 176.600 -0.577 0.000 1.049 928 K CA 0.244 56.198 56.287 -0.555 0.000 0.974 928 K CB 0.155 32.126 32.500 -0.883 0.000 0.792 928 K HN 0.403 nan 8.250 nan 0.000 0.463 929 Y N 0.330 120.592 120.300 -0.062 0.000 2.446 929 Y HA 0.317 4.867 4.550 -0.001 0.000 0.338 929 Y C -0.257 175.692 175.900 0.081 0.000 1.055 929 Y CA -1.092 57.011 58.100 0.006 0.000 1.101 929 Y CB 2.154 40.548 38.460 -0.111 0.000 1.221 929 Y HN -0.213 nan 8.280 nan 0.000 0.460 930 S N 2.054 117.979 115.700 0.376 0.000 2.485 930 S HA 0.224 4.694 4.470 -0.001 0.000 0.312 930 S C 0.316 175.048 174.600 0.219 0.000 1.102 930 S CA -0.557 57.781 58.200 0.231 0.000 1.066 930 S CB -0.548 62.764 63.200 0.187 0.000 1.102 930 S HN 0.770 nan 8.310 nan 0.000 0.519 931 T N 0.725 115.346 114.554 0.111 0.000 2.892 931 T HA 0.396 4.745 4.350 -0.001 0.000 0.280 931 T C 0.656 175.316 174.700 -0.068 0.000 1.004 931 T CA -0.514 61.640 62.100 0.089 0.000 0.950 931 T CB 0.182 69.145 68.868 0.159 0.000 1.309 931 T HN 0.392 nan 8.240 nan 0.000 0.592 932 Y N 0.361 120.665 120.300 0.007 0.000 2.529 932 Y HA 0.442 4.992 4.550 -0.000 0.000 0.290 932 Y C 1.791 177.685 175.900 -0.009 0.000 1.177 932 Y CA 0.125 58.187 58.100 -0.064 0.000 1.305 932 Y CB -0.550 37.826 38.460 -0.141 0.000 1.047 932 Y HN 0.767 nan 8.280 nan 0.000 0.522 933 A N 0.727 123.623 122.820 0.126 0.000 2.491 933 A HA 0.052 4.372 4.320 -0.001 0.000 0.261 933 A C 1.097 178.689 177.584 0.014 0.000 1.101 933 A CA -0.173 51.906 52.037 0.069 0.000 0.772 933 A CB 0.107 19.134 19.000 0.046 0.000 1.043 933 A HN 0.553 nan 8.150 nan 0.000 0.501 934 E N 1.239 121.444 120.200 0.009 0.000 2.230 934 E HA -0.009 4.340 4.350 -0.001 0.000 0.192 934 E C 0.660 177.250 176.600 -0.017 0.000 0.987 934 E CA 1.075 57.465 56.400 -0.017 0.000 0.841 934 E CB 0.120 29.812 29.700 -0.013 0.000 0.783 934 E HN 0.813 nan 8.360 nan 0.000 0.481 935 S N -0.966 114.728 115.700 -0.010 0.000 2.651 935 S HA 0.254 4.724 4.470 -0.001 0.000 0.279 935 S C 0.256 174.842 174.600 -0.023 0.000 1.148 935 S CA -0.622 57.568 58.200 -0.016 0.000 0.837 935 S CB 1.623 64.818 63.200 -0.010 0.000 1.138 935 S HN 0.002 nan 8.310 nan 0.000 0.478 936 T N -1.365 113.172 114.554 -0.029 0.000 3.214 936 T HA 0.303 4.653 4.350 -0.001 0.000 0.264 936 T C 0.846 175.520 174.700 -0.043 0.000 1.012 936 T CA 0.215 62.287 62.100 -0.046 0.000 0.901 936 T CB -1.132 67.712 68.868 -0.039 0.000 1.070 936 T HN 0.985 nan 8.240 nan 0.000 0.561 937 T N -0.302 114.238 114.554 -0.023 0.000 2.813 937 T HA 0.259 4.609 4.350 -0.001 0.000 0.297 937 T C -1.618 173.076 174.700 -0.009 0.000 1.036 937 T CA -1.212 60.886 62.100 -0.003 0.000 1.044 937 T CB 0.589 69.464 68.868 0.012 0.000 0.993 937 T HN -0.155 nan 8.240 nan 0.000 0.535 938 P HA -0.136 nan 4.420 nan 0.000 0.216 938 P C 1.625 178.994 177.300 0.115 0.000 1.153 938 P CA 1.223 64.407 63.100 0.139 0.000 0.858 938 P CB -0.015 31.804 31.700 0.199 0.000 0.789 939 Q N -0.989 118.859 119.800 0.079 0.000 2.084 939 Q HA -0.049 4.290 4.340 -0.001 0.000 0.202 939 Q C 2.425 178.452 176.000 0.045 0.000 0.978 939 Q CA 1.959 57.804 55.803 0.071 0.000 0.844 939 Q CB -1.638 27.132 28.738 0.054 0.000 0.898 939 Q HN 0.260 nan 8.270 nan 0.000 0.426 940 G N 0.122 108.930 108.800 0.013 0.000 2.422 940 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.218 940 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.218 940 G C 1.394 176.283 174.900 -0.019 0.000 1.140 940 G CA 0.562 45.665 45.100 0.005 0.000 0.775 940 G HN 0.288 nan 8.290 nan 0.000 0.545 941 I N 1.240 121.741 120.570 -0.115 0.000 2.202 941 I HA -0.100 4.070 4.170 -0.001 0.000 0.242 941 I C 3.263 179.302 176.117 -0.131 0.000 1.091 941 I CA 0.915 62.059 61.300 -0.260 0.000 1.368 941 I CB -0.203 37.358 38.000 -0.733 0.000 1.058 941 I HN 0.217 nan 8.210 nan 0.000 0.410 942 A N 0.826 123.648 122.820 0.003 0.000 1.933 942 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 942 A C 2.459 180.128 177.584 0.142 0.000 1.175 942 A CA 1.779 53.926 52.037 0.183 0.000 0.628 942 A CB -0.773 18.373 19.000 0.244 0.000 0.814 942 A HN 0.432 nan 8.150 nan 0.000 0.444 943 A N -0.058 122.829 122.820 0.111 0.000 2.172 943 A HA 0.082 4.401 4.320 -0.001 0.000 0.216 943 A C 1.962 179.650 177.584 0.172 0.000 1.154 943 A CA 1.684 53.796 52.037 0.126 0.000 0.701 943 A CB -0.521 18.540 19.000 0.101 0.000 0.789 943 A HN 0.945 nan 8.150 nan 0.000 0.465 944 S N -0.688 115.122 115.700 0.183 0.000 2.593 944 S HA 0.100 4.570 4.470 -0.001 0.000 0.236 944 S C 1.409 176.167 174.600 0.263 0.000 0.991 944 S CA 0.083 58.460 58.200 0.295 0.000 0.963 944 S CB -0.172 63.196 63.200 0.279 0.000 0.865 944 S HN 0.758 nan 8.310 nan 0.000 0.488 945 R N 0.858 121.469 120.500 0.184 0.000 2.152 945 R HA 0.066 4.405 4.340 -0.001 0.000 0.232 945 R C 1.511 177.895 176.300 0.140 0.000 1.117 945 R CA 1.157 57.371 56.100 0.190 0.000 0.981 945 R CB -0.657 29.766 30.300 0.205 0.000 0.870 945 R HN 0.298 nan 8.270 nan 0.000 0.451 946 M N 1.385 120.961 119.600 -0.040 0.000 2.632 946 M HA -0.033 4.447 4.480 -0.001 0.000 0.256 946 M C 0.510 176.647 176.300 -0.272 0.000 1.080 946 M CA 1.216 56.411 55.300 -0.175 0.000 1.084 946 M CB -0.529 31.852 32.600 -0.364 0.000 1.439 946 M HN 0.317 nan 8.290 nan 0.000 0.509 947 H N -1.220 117.977 119.070 0.212 0.000 2.512 947 H HA 0.414 4.970 4.556 -0.001 0.000 0.276 947 H C -0.057 175.287 175.328 0.026 0.000 1.126 947 H CA -0.071 55.998 56.048 0.035 0.000 1.060 947 H CB 0.541 30.197 29.762 -0.176 0.000 1.646 947 H HN 0.255 nan 8.280 nan 0.000 0.571 948 R N 0.453 121.184 120.500 0.385 0.000 2.628 948 R HA 0.561 4.901 4.340 -0.001 0.000 0.288 948 R C -0.781 175.934 176.300 0.691 0.000 0.980 948 R CA -0.633 55.754 56.100 0.478 0.000 0.891 948 R CB 1.972 32.532 30.300 0.433 0.000 1.188 948 R HN 0.314 nan 8.270 nan 0.000 0.450 949 G N 2.042 111.333 108.800 0.817 0.000 2.642 949 G HA2 0.631 4.590 3.960 -0.001 0.000 0.293 949 G HA3 0.631 4.590 3.960 -0.001 0.000 0.293 949 G C -2.110 173.221 174.900 0.719 0.000 1.341 949 G CA -0.433 45.120 45.100 0.756 0.000 0.916 949 G HN 0.401 nan 8.290 nan 0.000 0.474 950 F N 0.034 120.209 119.950 0.374 0.000 2.581 950 F HA 0.746 5.273 4.527 -0.001 0.000 0.311 950 F C 0.233 176.196 175.800 0.272 0.000 1.113 950 F CA -0.095 58.019 58.000 0.190 0.000 0.935 950 F CB 2.371 41.435 39.000 0.107 0.000 1.232 950 F HN 0.872 nan 8.300 nan 0.000 0.445 951 G N 1.397 110.102 108.800 -0.159 0.000 2.727 951 G HA2 0.722 4.682 3.960 -0.001 0.000 0.289 951 G HA3 0.722 4.682 3.960 -0.001 0.000 0.289 951 G C -1.239 173.644 174.900 -0.030 0.000 1.418 951 G CA -0.537 44.665 45.100 0.169 0.000 0.818 951 G HN 1.227 nan 8.290 nan 0.000 0.486 952 G N -1.800 107.094 108.800 0.157 0.000 2.355 952 G HA2 0.540 4.500 3.960 -0.001 0.000 0.296 952 G HA3 0.540 4.500 3.960 -0.001 0.000 0.296 952 G C -2.165 172.873 174.900 0.230 0.000 1.507 952 G CA -0.628 44.571 45.100 0.165 0.000 0.823 952 G HN 1.215 nan 8.290 nan 0.000 0.569 953 F N 1.760 121.722 119.950 0.019 0.000 2.458 953 F HA 0.747 5.273 4.527 -0.001 0.000 0.336 953 F C 0.759 176.540 175.800 -0.032 0.000 1.114 953 F CA 0.855 58.768 58.000 -0.146 0.000 0.987 953 F CB 1.354 39.963 39.000 -0.652 0.000 1.130 953 F HN 2.147 nan 8.300 nan 0.000 0.458 954 A N 5.696 128.243 122.820 -0.455 0.000 5.167 954 A HA -0.320 4.000 4.320 -0.001 0.000 0.301 954 A C 1.502 178.993 177.584 -0.155 0.000 2.015 954 A CA 1.359 53.125 52.037 -0.451 0.000 0.715 954 A CB -1.542 16.857 19.000 -1.002 0.000 1.256 954 A HN 0.692 nan 8.150 nan 0.000 0.360 955 M N 0.388 119.918 119.600 -0.116 0.000 2.267 955 M HA -0.092 4.387 4.480 -0.001 0.000 0.263 955 M C 2.213 178.488 176.300 -0.042 0.000 1.063 955 M CA 2.206 57.429 55.300 -0.128 0.000 1.090 955 M CB -2.034 30.502 32.600 -0.107 0.000 1.392 955 M HN 1.047 nan 8.290 nan 0.000 0.422 956 G N -0.619 108.244 108.800 0.105 0.000 2.484 956 G HA2 0.001 3.961 3.960 -0.001 0.000 0.218 956 G HA3 0.001 3.961 3.960 -0.001 0.000 0.218 956 G C 1.577 176.562 174.900 0.141 0.000 1.130 956 G CA 0.817 46.010 45.100 0.155 0.000 0.784 956 G HN 0.548 nan 8.290 nan 0.000 0.543 957 G N 1.002 109.861 108.800 0.098 0.000 2.402 957 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.216 957 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.216 957 G C 1.717 176.707 174.900 0.150 0.000 1.162 957 G CA 0.786 45.955 45.100 0.113 0.000 0.777 957 G HN 0.422 nan 8.290 nan 0.000 0.539 958 L N 0.685 121.976 121.223 0.112 0.000 2.012 958 L HA -0.113 4.227 4.340 -0.001 0.000 0.210 958 L C 3.001 179.993 176.870 0.204 0.000 1.073 958 L CA 2.272 57.185 54.840 0.122 0.000 0.748 958 L CB -0.572 41.279 42.059 -0.347 0.000 0.891 958 L HN 0.214 nan 8.230 nan 0.000 0.431 959 T N -0.942 113.664 114.554 0.087 0.000 2.699 959 T HA -0.217 4.132 4.350 -0.001 0.000 0.268 959 T C 1.727 176.501 174.700 0.124 0.000 1.036 959 T CA 2.001 64.180 62.100 0.132 0.000 1.147 959 T CB -0.540 68.424 68.868 0.160 0.000 0.862 959 T HN 0.480 nan 8.240 nan 0.000 0.446 960 T N 0.494 115.142 114.554 0.157 0.000 2.684 960 T HA -0.136 4.213 4.350 -0.001 0.000 0.267 960 T C 1.606 176.275 174.700 -0.052 0.000 1.036 960 T CA 1.397 63.559 62.100 0.103 0.000 1.148 960 T CB -0.506 68.444 68.868 0.136 0.000 0.863 960 T HN 0.592 nan 8.240 nan 0.000 0.436 961 W N -0.051 121.247 121.300 -0.004 0.000 2.358 961 W HA -0.027 4.632 4.660 -0.001 0.000 0.303 961 W C 2.062 178.305 176.519 -0.460 0.000 1.208 961 W CA 0.146 57.315 57.345 -0.293 0.000 1.274 961 W CB -0.527 28.767 29.460 -0.276 0.000 1.138 961 W HN 0.264 nan 8.180 nan 0.000 0.515 962 Y N -0.325 119.964 120.300 -0.017 0.000 2.242 962 Y HA -0.218 4.331 4.550 -0.001 0.000 0.291 962 Y C 2.366 178.089 175.900 -0.295 0.000 1.137 962 Y CA 1.276 59.297 58.100 -0.131 0.000 1.181 962 Y CB -1.016 37.478 38.460 0.058 0.000 0.989 962 Y HN -0.271 nan 8.280 nan 0.000 0.527 963 V N 0.107 119.963 119.914 -0.097 0.000 2.343 963 V HA -0.392 3.728 4.120 -0.001 0.000 0.247 963 V C 2.390 178.402 176.094 -0.137 0.000 1.051 963 V CA 2.157 64.355 62.300 -0.171 0.000 1.036 963 V CB -0.598 30.885 31.823 -0.567 0.000 0.654 963 V HN 0.488 nan 8.190 nan 0.000 0.451 964 M N 0.549 119.980 119.600 -0.282 0.000 2.065 964 M HA -0.166 4.313 4.480 -0.001 0.000 0.259 964 M C 2.162 178.168 176.300 -0.490 0.000 1.069 964 M CA 2.697 57.597 55.300 -0.667 0.000 1.110 964 M CB -0.149 31.783 32.600 -1.114 0.000 1.328 964 M HN 0.360 nan 8.290 nan 0.000 0.405 965 V N -1.661 117.947 119.914 -0.509 0.000 2.809 965 V HA -0.094 4.026 4.120 -0.001 0.000 0.256 965 V C 1.352 177.206 176.094 -0.400 0.000 1.080 965 V CA 1.801 63.812 62.300 -0.482 0.000 1.102 965 V CB -1.083 30.394 31.823 -0.576 0.000 0.705 965 V HN 0.526 nan 8.190 nan 0.000 0.475 966 N N -0.706 117.737 118.700 -0.428 0.000 2.236 966 N HA 0.171 4.911 4.740 -0.001 0.000 0.196 966 N C 0.528 175.909 175.510 -0.214 0.000 1.114 966 N CA 0.973 53.781 53.050 -0.403 0.000 0.859 966 N CB 0.771 38.744 38.487 -0.856 0.000 0.982 966 N HN 0.575 nan 8.380 nan 0.000 0.493 967 C N 0.386 119.616 119.300 -0.117 0.000 3.245 967 C HA 0.350 4.809 4.460 -0.001 0.000 0.254 967 C C 2.016 177.088 174.990 0.137 0.000 1.931 967 C CA -0.585 58.443 59.018 0.017 0.000 1.726 967 C CB -1.038 26.832 27.740 0.217 0.000 3.348 967 C HN 0.298 nan 8.230 nan 0.000 0.458 968 L N 2.055 123.309 121.223 0.051 0.000 2.127 968 L HA -0.174 4.166 4.340 -0.001 0.000 0.211 968 L C 2.515 179.477 176.870 0.154 0.000 1.089 968 L CA 2.053 56.972 54.840 0.132 0.000 0.757 968 L CB -0.214 41.823 42.059 -0.036 0.000 0.899 968 L HN 0.523 nan 8.230 nan 0.000 0.434 969 D N -1.212 119.229 120.400 0.068 0.000 2.221 969 D HA -0.265 4.374 4.640 -0.001 0.000 0.204 969 D C 1.604 178.109 176.300 0.342 0.000 0.982 969 D CA 1.608 55.679 54.000 0.119 0.000 0.857 969 D CB -0.294 40.499 40.800 -0.010 0.000 0.934 969 D HN 0.321 nan 8.370 nan 0.000 0.475 970 Y N -0.090 120.290 120.300 0.133 0.000 2.462 970 Y HA 0.361 4.911 4.550 -0.001 0.000 0.253 970 Y C 0.585 176.610 175.900 0.209 0.000 1.095 970 Y CA -0.727 57.458 58.100 0.142 0.000 1.283 970 Y CB 0.823 39.340 38.460 0.094 0.000 1.138 970 Y HN -0.191 nan 8.280 nan 0.000 0.522 971 V N -0.358 119.801 119.914 0.408 0.000 2.686 971 V HA 0.632 4.752 4.120 -0.001 0.000 0.306 971 V C 0.379 176.585 176.094 0.187 0.000 1.065 971 V CA -0.366 62.120 62.300 0.311 0.000 0.894 971 V CB 1.510 33.536 31.823 0.339 0.000 1.004 971 V HN 0.050 nan 8.190 nan 0.000 0.424 972 A N 3.275 126.145 122.820 0.083 0.000 2.085 972 A HA 0.404 4.724 4.320 -0.001 0.000 0.208 972 A C 0.196 177.605 177.584 -0.292 0.000 1.191 972 A CA 0.638 52.687 52.037 0.019 0.000 0.799 972 A CB 0.243 19.273 19.000 0.050 0.000 0.877 972 A HN 0.668 nan 8.150 nan 0.000 0.473 973 Y N -1.026 119.013 120.300 -0.434 0.000 2.364 973 Y HA 0.621 5.171 4.550 -0.001 0.000 0.340 973 Y C -0.955 174.512 175.900 -0.722 0.000 0.975 973 Y CA -1.032 56.692 58.100 -0.627 0.000 1.089 973 Y CB 1.374 39.151 38.460 -1.138 0.000 1.192 973 Y HN 0.131 nan 8.280 nan 0.000 0.454 974 F N 3.568 123.635 119.950 0.195 0.000 2.529 974 F HA 0.519 5.046 4.527 -0.001 0.000 0.320 974 F C -0.057 176.038 175.800 0.492 0.000 1.118 974 F CA -0.935 57.264 58.000 0.333 0.000 0.915 974 F CB 1.950 41.031 39.000 0.135 0.000 1.161 974 F HN 0.319 nan 8.300 nan 0.000 0.445 975 M N 6.233 126.234 119.600 0.669 0.000 2.389 975 M HA 0.323 4.803 4.480 -0.001 0.000 0.206 975 M C -2.879 173.625 176.300 0.339 0.000 0.976 975 M CA -1.789 53.859 55.300 0.581 0.000 0.648 975 M CB 0.926 33.876 32.600 0.584 0.000 1.474 975 M HN 0.130 nan 8.290 nan 0.000 0.398 976 P HA 0.236 nan 4.420 nan 0.000 0.276 976 P C -1.346 176.074 177.300 0.199 0.000 1.243 976 P CA 0.017 63.089 63.100 -0.048 0.000 0.768 976 P CB 0.702 31.974 31.700 -0.712 0.000 0.856 977 L N 2.721 124.098 121.223 0.258 0.000 2.319 977 L HA 0.265 4.605 4.340 -0.001 0.000 0.281 977 L C 0.530 177.635 176.870 0.393 0.000 1.005 977 L CA -0.681 54.370 54.840 0.352 0.000 0.828 977 L CB 1.184 43.444 42.059 0.334 0.000 1.227 977 L HN 0.355 nan 8.230 nan 0.000 0.415 978 S N 1.814 117.765 115.700 0.419 0.000 3.631 978 S HA -0.133 4.336 4.470 -0.001 0.000 0.366 978 S C 0.202 175.016 174.600 0.355 0.000 0.993 978 S CA 0.695 59.153 58.200 0.430 0.000 1.167 978 S CB -1.028 62.481 63.200 0.515 0.000 0.909 978 S HN 1.086 nan 8.310 nan 0.000 0.478 979 G N 0.738 109.765 108.800 0.378 0.000 2.755 979 G HA2 0.554 4.514 3.960 -0.001 0.000 0.297 979 G HA3 0.554 4.514 3.960 -0.001 0.000 0.297 979 G C -1.267 173.963 174.900 0.549 0.000 1.441 979 G CA -0.425 44.890 45.100 0.358 0.000 0.964 979 G HN 0.275 nan 8.290 nan 0.000 0.540 980 D N -0.319 120.339 120.400 0.431 0.000 2.385 980 D HA 0.358 4.998 4.640 -0.001 0.000 0.254 980 D C -0.997 175.370 176.300 0.111 0.000 1.053 980 D CA -0.842 53.318 54.000 0.266 0.000 0.992 980 D CB 1.869 42.802 40.800 0.222 0.000 1.145 980 D HN 0.192 nan 8.370 nan 0.000 0.523 981 Y N 0.756 120.751 120.300 -0.508 0.000 2.452 981 Y HA 0.255 4.804 4.550 -0.001 0.000 0.348 981 Y C -0.958 175.015 175.900 0.122 0.000 0.985 981 Y CA -1.770 56.112 58.100 -0.364 0.000 1.214 981 Y CB 0.309 38.307 38.460 -0.770 0.000 1.136 981 Y HN 0.264 nan 8.280 nan 0.000 0.523 982 W N 8.256 129.562 121.300 0.010 0.000 2.072 982 W HA 0.247 4.907 4.660 -0.001 0.000 0.413 982 W C -1.119 175.313 176.519 -0.144 0.000 0.865 982 W CA -1.156 56.153 57.345 -0.059 0.000 1.579 982 W CB -1.119 28.390 29.460 0.081 0.000 1.720 982 W HN 0.551 nan 8.180 nan 0.000 0.301 983 Y N 1.489 121.484 120.300 -0.508 0.000 2.412 983 Y HA 0.511 5.060 4.550 -0.001 0.000 0.339 983 Y C 0.076 175.692 175.900 -0.474 0.000 1.151 983 Y CA -0.282 57.470 58.100 -0.579 0.000 1.355 983 Y CB 0.721 38.532 38.460 -1.081 0.000 1.120 983 Y HN 0.427 nan 8.280 nan 0.000 0.529 984 G N 3.134 111.637 108.800 -0.495 0.000 2.326 984 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.478 984 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.478 984 G C -0.679 174.065 174.900 -0.260 0.000 1.551 984 G CA -0.836 44.023 45.100 -0.401 0.000 0.946 984 G HN 0.350 nan 8.290 nan 0.000 0.671 985 N N -0.558 118.010 118.700 -0.220 0.000 2.336 985 N HA 0.160 4.899 4.740 -0.001 0.000 0.189 985 N C 0.925 176.353 175.510 -0.137 0.000 1.113 985 N CA 1.011 53.960 53.050 -0.168 0.000 0.858 985 N CB 0.631 39.029 38.487 -0.149 0.000 0.970 985 N HN 1.057 nan 8.380 nan 0.000 0.471 986 S N -1.401 114.219 115.700 -0.134 0.000 2.638 986 S HA 0.503 4.972 4.470 -0.001 0.000 0.274 986 S C -2.522 172.015 174.600 -0.105 0.000 1.157 986 S CA -1.117 57.019 58.200 -0.107 0.000 0.826 986 S CB 2.566 65.713 63.200 -0.089 0.000 1.139 986 S HN -0.318 nan 8.310 nan 0.000 0.474 987 P HA -0.044 nan 4.420 nan 0.000 0.218 987 P C 1.115 178.369 177.300 -0.076 0.000 1.149 987 P CA 1.272 64.321 63.100 -0.085 0.000 0.817 987 P CB -0.000 31.658 31.700 -0.069 0.000 0.785 988 Q N -0.386 119.375 119.800 -0.065 0.000 2.079 988 Q HA -0.147 4.193 4.340 -0.001 0.000 0.200 988 Q C 1.806 177.769 176.000 -0.061 0.000 0.974 988 Q CA 1.495 57.266 55.803 -0.053 0.000 0.840 988 Q CB -1.082 27.629 28.738 -0.045 0.000 0.898 988 Q HN 0.268 nan 8.270 nan 0.000 0.430 989 D N 0.439 120.790 120.400 -0.082 0.000 2.123 989 D HA -0.150 4.490 4.640 -0.001 0.000 0.196 989 D C 1.557 177.819 176.300 -0.063 0.000 0.992 989 D CA 1.206 55.150 54.000 -0.093 0.000 0.833 989 D CB -0.083 40.622 40.800 -0.158 0.000 0.954 989 D HN 0.249 nan 8.370 nan 0.000 0.455 990 K N 0.620 120.971 120.400 -0.083 0.000 2.002 990 K HA -0.055 4.264 4.320 -0.001 0.000 0.209 990 K C 2.208 178.823 176.600 0.024 0.000 1.048 990 K CA 1.299 57.569 56.287 -0.028 0.000 0.930 990 K CB -0.192 32.252 32.500 -0.093 0.000 0.714 990 K HN 0.047 nan 8.250 nan 0.000 0.438 991 A N 2.051 124.843 122.820 -0.048 0.000 1.902 991 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 991 A C 1.799 179.343 177.584 -0.067 0.000 1.181 991 A CA 1.744 53.745 52.037 -0.060 0.000 0.623 991 A CB -0.530 18.444 19.000 -0.044 0.000 0.818 991 A HN 0.242 nan 8.150 nan 0.000 0.443 992 N N -0.074 118.594 118.700 -0.053 0.000 2.244 992 N HA -0.110 4.630 4.740 -0.001 0.000 0.183 992 N C 1.972 177.444 175.510 -0.063 0.000 1.016 992 N CA 1.418 54.427 53.050 -0.068 0.000 0.866 992 N CB -0.463 37.998 38.487 -0.043 0.000 0.980 992 N HN 0.511 nan 8.380 nan 0.000 0.430 993 S N 0.663 116.371 115.700 0.013 0.000 2.355 993 S HA 0.029 4.499 4.470 -0.001 0.000 0.222 993 S C 1.971 176.519 174.600 -0.086 0.000 1.031 993 S CA 0.544 58.774 58.200 0.050 0.000 0.993 993 S CB -0.199 63.173 63.200 0.287 0.000 0.859 993 S HN 0.214 nan 8.310 nan 0.000 0.453 994 I N 1.800 122.302 120.570 -0.113 0.000 2.163 994 I HA -0.174 3.996 4.170 -0.001 0.000 0.243 994 I C 2.881 178.803 176.117 -0.325 0.000 1.085 994 I CA 1.176 62.331 61.300 -0.241 0.000 1.347 994 I CB -0.602 37.283 38.000 -0.192 0.000 1.044 994 I HN 0.406 nan 8.210 nan 0.000 0.408 995 A N 0.521 123.117 122.820 -0.374 0.000 1.883 995 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 995 A C 2.210 179.540 177.584 -0.423 0.000 1.186 995 A CA 1.921 53.540 52.037 -0.696 0.000 0.624 995 A CB -0.650 17.891 19.000 -0.766 0.000 0.822 995 A HN 0.464 nan 8.150 nan 0.000 0.444 996 E N -0.368 119.684 120.200 -0.246 0.000 2.110 996 E HA -0.078 4.271 4.350 -0.001 0.000 0.193 996 E C 2.288 178.788 176.600 -0.167 0.000 0.988 996 E CA 0.879 57.187 56.400 -0.153 0.000 0.804 996 E CB -0.282 29.360 29.700 -0.096 0.000 0.745 996 E HN 0.633 nan 8.360 nan 0.000 0.458 997 A N 1.092 123.781 122.820 -0.218 0.000 1.902 997 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 997 A C 2.163 179.599 177.584 -0.248 0.000 1.181 997 A CA 1.075 52.971 52.037 -0.234 0.000 0.623 997 A CB -0.554 18.271 19.000 -0.292 0.000 0.818 997 A HN 0.139 nan 8.150 nan 0.000 0.443 998 I N 0.102 120.476 120.570 -0.325 0.000 2.179 998 I HA -0.318 3.852 4.170 -0.001 0.000 0.242 998 I C 2.282 178.305 176.117 -0.157 0.000 1.088 998 I CA 1.716 62.807 61.300 -0.349 0.000 1.357 998 I CB -0.586 37.108 38.000 -0.510 0.000 1.051 998 I HN 0.456 nan 8.210 nan 0.000 0.409 999 N N 0.287 118.931 118.700 -0.095 0.000 2.069 999 N HA -0.177 4.563 4.740 -0.001 0.000 0.191 999 N C 1.952 177.431 175.510 -0.051 0.000 1.031 999 N CA 0.848 53.879 53.050 -0.031 0.000 0.852 999 N CB -0.071 38.413 38.487 -0.005 0.000 1.018 999 N HN 0.228 nan 8.380 nan 0.000 0.423 1000 R N 0.910 121.365 120.500 -0.075 0.000 2.096 1000 R HA -0.069 4.271 4.340 -0.001 0.000 0.235 1000 R C 2.476 178.739 176.300 -0.061 0.000 1.127 1000 R CA 1.232 57.292 56.100 -0.066 0.000 0.968 1000 R CB -0.802 29.449 30.300 -0.081 0.000 0.861 1000 R HN 0.380 nan 8.270 nan 0.000 0.440 1001 S N -0.769 114.884 115.700 -0.078 0.000 2.447 1001 S HA -0.041 4.429 4.470 -0.001 0.000 0.233 1001 S C 1.630 176.217 174.600 -0.022 0.000 1.006 1001 S CA 1.157 59.323 58.200 -0.055 0.000 0.957 1001 S CB -0.107 63.049 63.200 -0.073 0.000 0.773 1001 S HN 0.507 nan 8.310 nan 0.000 0.507 1002 G N 0.828 109.614 108.800 -0.023 0.000 2.189 1002 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.267 1002 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.267 1002 G C 0.038 174.945 174.900 0.012 0.000 0.975 1002 G CA 0.519 45.615 45.100 -0.006 0.000 0.644 1002 G HN 0.589 nan 8.290 nan 0.000 0.537 1003 L N 1.588 122.829 121.223 0.030 0.000 2.461 1003 L HA 0.450 4.789 4.340 -0.001 0.000 0.272 1003 L C 1.572 178.492 176.870 0.083 0.000 1.197 1003 L CA 0.197 55.082 54.840 0.075 0.000 0.836 1003 L CB 0.916 43.066 42.059 0.152 0.000 1.105 1003 L HN 0.453 nan 8.230 nan 0.000 0.477 1004 S N 1.446 117.160 115.700 0.022 0.000 2.614 1004 S HA 0.158 4.627 4.470 -0.001 0.000 0.265 1004 S C 0.737 175.229 174.600 -0.181 0.000 1.303 1004 S CA -0.628 57.543 58.200 -0.048 0.000 1.000 1004 S CB 0.938 64.095 63.200 -0.071 0.000 0.935 1004 S HN 0.604 nan 8.310 nan 0.000 0.551 1005 K N 0.203 120.436 120.400 -0.279 0.000 2.442 1005 K HA 0.042 4.361 4.320 -0.001 0.000 0.198 1005 K C 1.351 177.505 176.600 -0.743 0.000 1.044 1005 K CA 0.599 56.525 56.287 -0.601 0.000 0.948 1005 K CB -0.071 32.225 32.500 -0.340 0.000 0.762 1005 K HN 0.370 nan 8.250 nan 0.000 0.472 1006 R N 0.808 121.042 120.500 -0.444 0.000 2.334 1006 R HA 0.051 4.391 4.340 -0.001 0.000 0.220 1006 R C 0.347 176.473 176.300 -0.289 0.000 0.917 1006 R CA 0.488 56.406 56.100 -0.304 0.000 1.073 1006 R CB 0.128 30.387 30.300 -0.069 0.000 1.056 1006 R HN 0.343 nan 8.270 nan 0.000 0.506 1007 E N -0.400 119.499 120.200 -0.502 0.000 2.630 1007 E HA 0.100 4.450 4.350 -0.001 0.000 0.218 1007 E C -0.927 175.524 176.600 -0.247 0.000 0.977 1007 E CA -0.140 56.135 56.400 -0.209 0.000 1.038 1007 E CB 0.703 30.379 29.700 -0.040 0.000 1.051 1007 E HN 0.193 nan 8.360 nan 0.000 0.487 1008 Y N -2.132 117.768 120.300 -0.668 0.000 2.581 1008 Y HA 0.658 5.208 4.550 -0.001 0.000 0.337 1008 Y C -1.323 173.938 175.900 -1.065 0.000 1.108 1008 Y CA -1.808 55.981 58.100 -0.519 0.000 1.033 1008 Y CB 0.856 39.219 38.460 -0.161 0.000 1.318 1008 Y HN -0.259 nan 8.280 nan 0.000 0.459 1009 F N 1.224 121.075 119.950 -0.165 0.000 2.588 1009 F HA 0.659 5.186 4.527 -0.001 0.000 0.314 1009 F C -1.196 174.634 175.800 0.050 0.000 1.134 1009 F CA -1.162 56.610 58.000 -0.381 0.000 0.961 1009 F CB 2.508 40.897 39.000 -1.018 0.000 1.239 1009 F HN 0.436 nan 8.300 nan 0.000 0.448 1010 V N 3.646 123.781 119.914 0.370 0.000 2.443 1010 V HA 0.367 4.487 4.120 -0.001 0.000 0.293 1010 V C -1.322 175.236 176.094 0.773 0.000 1.021 1010 V CA -0.677 61.954 62.300 0.552 0.000 0.848 1010 V CB 1.814 33.873 31.823 0.393 0.000 0.998 1010 V HN 0.556 nan 8.190 nan 0.000 0.424 1011 F N 5.163 125.533 119.950 0.700 0.000 2.359 1011 F HA 0.799 5.325 4.527 -0.001 0.000 0.369 1011 F C 0.419 176.508 175.800 0.481 0.000 1.084 1011 F CA -0.985 57.428 58.000 0.689 0.000 1.096 1011 F CB 0.787 40.278 39.000 0.818 0.000 1.335 1011 F HN 0.565 nan 8.300 nan 0.000 0.457 1012 A N 3.744 126.946 122.820 0.638 0.000 2.279 1012 A HA 0.945 5.265 4.320 -0.001 0.000 0.303 1012 A C -0.780 177.162 177.584 0.597 0.000 1.108 1012 A CA 0.122 52.486 52.037 0.546 0.000 0.830 1012 A CB 0.700 19.971 19.000 0.452 0.000 1.106 1012 A HN 1.206 nan 8.150 nan 0.000 0.493 1013 A N 0.073 123.176 122.820 0.473 0.000 2.604 1013 A HA 0.837 5.157 4.320 -0.001 0.000 0.295 1013 A C -0.410 177.217 177.584 0.071 0.000 1.067 1013 A CA 0.199 52.323 52.037 0.145 0.000 0.683 1013 A CB 1.427 20.408 19.000 -0.031 0.000 1.281 1013 A HN 1.623 nan 8.150 nan 0.000 0.407 1014 T N -0.879 113.473 114.554 -0.338 0.000 2.665 1014 T HA 0.691 5.041 4.350 -0.001 0.000 0.303 1014 T C -0.136 174.261 174.700 -0.506 0.000 1.334 1014 T CA 0.243 62.225 62.100 -0.196 0.000 1.011 1014 T CB 1.358 70.287 68.868 0.101 0.000 1.573 1014 T HN 1.849 nan 8.240 nan 0.000 0.492 1015 G N 0.457 109.145 108.800 -0.186 0.000 2.417 1015 G HA2 0.479 4.439 3.960 -0.001 0.000 0.334 1015 G HA3 0.479 4.439 3.960 -0.001 0.000 0.334 1015 G C 1.097 175.814 174.900 -0.305 0.000 1.150 1015 G CA 0.250 45.197 45.100 -0.255 0.000 0.923 1015 G HN 0.934 nan 8.290 nan 0.000 0.485 1016 S N -0.271 115.256 115.700 -0.287 0.000 2.481 1016 S HA -0.022 4.448 4.470 -0.001 0.000 0.231 1016 S C 0.985 175.636 174.600 0.085 0.000 0.996 1016 S CA 0.951 59.101 58.200 -0.084 0.000 0.942 1016 S CB 0.118 63.296 63.200 -0.037 0.000 0.768 1016 S HN 0.506 nan 8.310 nan 0.000 0.520 1017 E N 1.242 121.450 120.200 0.013 0.000 2.501 1017 E HA 0.211 4.561 4.350 -0.001 0.000 0.200 1017 E C -0.636 176.034 176.600 0.117 0.000 1.016 1017 E CA -0.048 56.388 56.400 0.060 0.000 0.921 1017 E CB 0.100 29.810 29.700 0.016 0.000 1.034 1017 E HN 0.528 nan 8.360 nan 0.000 0.468 1018 D N 1.257 121.752 120.400 0.159 0.000 2.274 1018 D HA 0.078 4.718 4.640 -0.001 0.000 0.239 1018 D C 1.719 178.175 176.300 0.261 0.000 1.104 1018 D CA -0.357 53.795 54.000 0.254 0.000 0.840 1018 D CB 1.061 42.033 40.800 0.288 0.000 1.100 1018 D HN 0.016 nan 8.370 nan 0.000 0.477 1019 I N 1.717 122.401 120.570 0.191 0.000 2.381 1019 I HA -0.265 3.904 4.170 -0.001 0.000 0.255 1019 I C 1.813 178.030 176.117 0.166 0.000 1.140 1019 I CA 1.328 62.701 61.300 0.122 0.000 1.404 1019 I CB -0.365 37.641 38.000 0.010 0.000 1.075 1019 I HN 0.263 nan 8.210 nan 0.000 0.433 1020 A N 0.260 123.226 122.820 0.244 0.000 2.121 1020 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 1020 A C 2.258 180.059 177.584 0.363 0.000 1.154 1020 A CA 0.935 53.150 52.037 0.297 0.000 0.679 1020 A CB -0.988 18.242 19.000 0.383 0.000 0.795 1020 A HN 0.622 nan 8.150 nan 0.000 0.458 1021 Y N 0.942 121.370 120.300 0.213 0.000 2.165 1021 Y HA -0.203 4.346 4.550 -0.001 0.000 0.286 1021 Y C 2.605 178.606 175.900 0.169 0.000 1.155 1021 Y CA 0.777 59.009 58.100 0.220 0.000 1.164 1021 Y CB -0.982 37.568 38.460 0.151 0.000 0.978 1021 Y HN 0.345 nan 8.280 nan 0.000 0.513 1022 A N 0.313 123.235 122.820 0.171 0.000 1.978 1022 A HA -0.247 4.073 4.320 -0.001 0.000 0.220 1022 A C 1.847 179.459 177.584 0.045 0.000 1.170 1022 A CA 2.051 54.102 52.037 0.023 0.000 0.636 1022 A CB -0.668 18.341 19.000 0.014 0.000 0.810 1022 A HN 0.640 nan 8.150 nan 0.000 0.448 1023 N N -0.950 117.818 118.700 0.112 0.000 2.402 1023 N HA 0.113 4.853 4.740 -0.001 0.000 0.174 1023 N C 1.554 177.132 175.510 0.113 0.000 1.027 1023 N CA 1.039 54.148 53.050 0.098 0.000 0.891 1023 N CB -0.372 38.204 38.487 0.148 0.000 1.016 1023 N HN 0.436 nan 8.380 nan 0.000 0.439 1024 M N 0.388 120.103 119.600 0.193 0.000 2.099 1024 M HA -0.061 4.418 4.480 -0.001 0.000 0.262 1024 M C 1.735 178.047 176.300 0.019 0.000 1.067 1024 M CA 1.229 56.613 55.300 0.140 0.000 1.124 1024 M CB -0.350 32.407 32.600 0.260 0.000 1.353 1024 M HN 0.126 nan 8.290 nan 0.000 0.410 1025 N N 0.231 119.024 118.700 0.154 0.000 2.069 1025 N HA -0.110 4.630 4.740 -0.001 0.000 0.191 1025 N C -1.083 174.427 175.510 -0.001 0.000 1.031 1025 N CA 1.620 54.749 53.050 0.133 0.000 0.852 1025 N CB -0.923 37.646 38.487 0.136 0.000 1.018 1025 N HN 0.073 nan 8.380 nan 0.000 0.423 1026 P HA -0.165 nan 4.420 nan 0.000 0.216 1026 P C 1.128 178.394 177.300 -0.057 0.000 1.150 1026 P CA 1.200 64.275 63.100 -0.041 0.000 0.837 1026 P CB -0.078 31.595 31.700 -0.045 0.000 0.786 1027 Q N -0.526 119.226 119.800 -0.080 0.000 2.079 1027 Q HA -0.144 4.195 4.340 -0.001 0.000 0.200 1027 Q C 1.934 177.873 176.000 -0.102 0.000 0.974 1027 Q CA 1.337 57.066 55.803 -0.124 0.000 0.840 1027 Q CB -0.361 28.255 28.738 -0.202 0.000 0.898 1027 Q HN 0.079 nan 8.270 nan 0.000 0.430 1028 I N 1.446 121.950 120.570 -0.111 0.000 2.226 1028 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 1028 I C 2.235 178.380 176.117 0.047 0.000 1.100 1028 I CA 1.351 62.635 61.300 -0.027 0.000 1.374 1028 I CB -1.220 36.572 38.000 -0.347 0.000 1.057 1028 I HN 0.309 nan 8.210 nan 0.000 0.413 1029 E N 0.919 121.110 120.200 -0.014 0.000 2.077 1029 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 1029 E C 2.315 178.928 176.600 0.023 0.000 0.989 1029 E CA 1.439 57.836 56.400 -0.006 0.000 0.800 1029 E CB -0.190 29.497 29.700 -0.021 0.000 0.746 1029 E HN 0.472 nan 8.360 nan 0.000 0.452 1030 A N 0.874 123.697 122.820 0.005 0.000 1.930 1030 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 1030 A C 2.277 179.887 177.584 0.044 0.000 1.175 1030 A CA 1.470 53.511 52.037 0.008 0.000 0.627 1030 A CB -0.470 18.515 19.000 -0.026 0.000 0.815 1030 A HN 0.164 nan 8.150 nan 0.000 0.443 1031 M N -0.652 118.973 119.600 0.041 0.000 2.159 1031 M HA -0.151 4.329 4.480 -0.001 0.000 0.263 1031 M C 2.055 178.494 176.300 0.232 0.000 1.063 1031 M CA 1.577 56.901 55.300 0.039 0.000 1.110 1031 M CB -0.324 32.102 32.600 -0.289 0.000 1.374 1031 M HN 0.293 nan 8.290 nan 0.000 0.411 1032 K N 0.367 120.961 120.400 0.323 0.000 2.152 1032 K HA -0.105 4.215 4.320 -0.001 0.000 0.206 1032 K C 1.963 178.707 176.600 0.241 0.000 1.048 1032 K CA 1.413 57.913 56.287 0.354 0.000 0.933 1032 K CB -0.250 32.339 32.500 0.149 0.000 0.721 1032 K HN 0.320 nan 8.250 nan 0.000 0.447 1033 A N 1.159 124.076 122.820 0.161 0.000 2.119 1033 A HA 0.010 4.330 4.320 -0.001 0.000 0.217 1033 A C 0.938 178.610 177.584 0.147 0.000 1.153 1033 A CA 0.416 52.527 52.037 0.123 0.000 0.692 1033 A CB -0.299 18.746 19.000 0.074 0.000 0.799 1033 A HN 0.113 nan 8.150 nan 0.000 0.458 1034 L N 0.428 121.775 121.223 0.207 0.000 2.426 1034 L HA 0.144 4.484 4.340 -0.001 0.000 0.271 1034 L C -0.965 176.044 176.870 0.232 0.000 1.169 1034 L CA -1.521 53.466 54.840 0.245 0.000 0.836 1034 L CB 0.552 42.794 42.059 0.305 0.000 1.112 1034 L HN 0.126 nan 8.230 nan 0.000 0.465 1035 P HA -0.136 nan 4.420 nan 0.000 0.226 1035 P C 0.847 178.093 177.300 -0.090 0.000 1.153 1035 P CA 1.290 64.392 63.100 0.003 0.000 0.777 1035 P CB 0.062 31.700 31.700 -0.104 0.000 0.794 1036 H N -1.268 117.725 119.070 -0.128 0.000 2.521 1036 H HA 0.101 4.657 4.556 -0.001 0.000 0.286 1036 H C 0.239 175.262 175.328 -0.509 0.000 1.034 1036 H CA 0.702 56.545 56.048 -0.341 0.000 1.278 1036 H CB -0.617 28.798 29.762 -0.578 0.000 1.386 1036 H HN 0.161 nan 8.280 nan 0.000 0.567 1037 F N 0.450 120.499 119.950 0.165 0.000 2.507 1037 F HA 0.305 4.832 4.527 -0.001 0.000 0.325 1037 F C -0.588 175.337 175.800 0.207 0.000 1.116 1037 F CA -1.379 56.709 58.000 0.147 0.000 0.930 1037 F CB 1.642 40.682 39.000 0.067 0.000 1.146 1037 F HN -0.161 nan 8.300 nan 0.000 0.447 1038 D N 2.302 122.930 120.400 0.380 0.000 2.414 1038 D HA 0.099 4.739 4.640 -0.001 0.000 0.232 1038 D C -1.082 175.462 176.300 0.407 0.000 1.070 1038 D CA -0.264 53.923 54.000 0.311 0.000 0.839 1038 D CB 0.927 41.825 40.800 0.163 0.000 1.079 1038 D HN 0.398 nan 8.370 nan 0.000 0.521 1039 Y N 2.489 122.979 120.300 0.317 0.000 2.436 1039 Y HA 0.384 4.934 4.550 -0.001 0.000 0.343 1039 Y C 0.122 176.161 175.900 0.232 0.000 1.008 1039 Y CA 0.518 58.787 58.100 0.282 0.000 1.241 1039 Y CB 0.648 39.215 38.460 0.180 0.000 1.153 1039 Y HN 0.278 nan 8.280 nan 0.000 0.521 1040 T N 2.427 116.879 114.554 -0.169 0.000 3.121 1040 T HA 0.105 4.454 4.350 -0.001 0.000 0.377 1040 T C 0.290 174.865 174.700 -0.209 0.000 1.820 1040 T CA -0.142 61.889 62.100 -0.114 0.000 1.098 1040 T CB -0.159 68.730 68.868 0.035 0.000 1.681 1040 T HN 0.574 nan 8.240 nan 0.000 0.492 1041 S N 1.571 116.907 115.700 -0.606 0.000 2.561 1041 S HA 0.108 4.578 4.470 -0.001 0.000 0.225 1041 S C 0.565 174.907 174.600 -0.429 0.000 0.977 1041 S CA 0.406 58.090 58.200 -0.860 0.000 0.926 1041 S CB -0.108 62.199 63.200 -1.490 0.000 0.769 1041 S HN 0.701 nan 8.310 nan 0.000 0.533 1042 D N 1.313 121.592 120.400 -0.202 0.000 2.435 1042 D HA 0.141 4.780 4.640 -0.001 0.000 0.230 1042 D C -0.246 175.917 176.300 -0.229 0.000 1.215 1042 D CA -0.796 53.058 54.000 -0.244 0.000 0.947 1042 D CB -0.339 40.397 40.800 -0.107 0.000 1.048 1042 D HN 0.107 nan 8.370 nan 0.000 0.512 1043 F N 1.253 120.830 119.950 -0.621 0.000 2.771 1043 F HA -0.053 4.474 4.527 -0.001 0.000 0.299 1043 F C 2.506 178.143 175.800 -0.271 0.000 1.177 1043 F CA 0.186 58.042 58.000 -0.241 0.000 1.450 1043 F CB -0.953 38.048 39.000 0.002 0.000 1.114 1043 F HN 0.351 nan 8.300 nan 0.000 0.587 1044 S N -0.869 114.595 115.700 -0.393 0.000 2.522 1044 S HA -0.042 4.428 4.470 -0.001 0.000 0.227 1044 S C 1.499 176.125 174.600 0.044 0.000 0.986 1044 S CA 0.556 58.741 58.200 -0.026 0.000 0.929 1044 S CB -0.128 63.118 63.200 0.077 0.000 0.769 1044 S HN 0.417 nan 8.310 nan 0.000 0.529 1045 K N -0.159 120.263 120.400 0.036 0.000 2.502 1045 K HA 0.389 4.709 4.320 -0.001 0.000 0.211 1045 K C 0.794 177.452 176.600 0.097 0.000 1.259 1045 K CA 0.345 56.669 56.287 0.062 0.000 0.983 1045 K CB 1.442 33.967 32.500 0.042 0.000 1.054 1045 K HN 0.398 nan 8.250 nan 0.000 0.572 1046 G N 1.222 110.119 108.800 0.161 0.000 2.650 1046 G HA2 0.135 4.094 3.960 -0.001 0.000 0.310 1046 G HA3 0.135 4.094 3.960 -0.001 0.000 0.310 1046 G C -1.235 173.821 174.900 0.258 0.000 1.270 1046 G CA -0.401 44.806 45.100 0.178 0.000 0.810 1046 G HN 0.092 nan 8.290 nan 0.000 0.493 1047 N N -1.699 117.128 118.700 0.211 0.000 2.110 1047 N HA 0.289 5.029 4.740 -0.001 0.000 0.230 1047 N C -0.934 174.720 175.510 0.241 0.000 1.353 1047 N CA -0.200 52.821 53.050 -0.048 0.000 0.807 1047 N CB 0.842 39.006 38.487 -0.538 0.000 1.244 1047 N HN 0.406 nan 8.380 nan 0.000 0.504 1048 F N 1.181 121.299 119.950 0.279 0.000 2.605 1048 F HA 0.647 5.174 4.527 -0.001 0.000 0.320 1048 F C -2.096 173.749 175.800 0.074 0.000 1.159 1048 F CA -1.444 56.703 58.000 0.246 0.000 0.999 1048 F CB 1.174 40.319 39.000 0.243 0.000 1.258 1048 F HN -0.003 nan 8.300 nan 0.000 0.464 1049 Y N 5.998 126.101 120.300 -0.329 0.000 2.581 1049 Y HA 0.606 5.155 4.550 -0.001 0.000 0.337 1049 Y C -2.316 173.338 175.900 -0.410 0.000 1.108 1049 Y CA -1.740 55.877 58.100 -0.805 0.000 1.033 1049 Y CB 1.691 39.612 38.460 -0.899 0.000 1.318 1049 Y HN 0.446 nan 8.280 nan 0.000 0.459 1050 F N 7.017 126.389 119.950 -0.963 0.000 2.577 1050 F HA 0.488 5.015 4.527 -0.001 0.000 0.344 1050 F C -1.935 173.442 175.800 -0.704 0.000 1.145 1050 F CA -1.410 56.263 58.000 -0.546 0.000 0.996 1050 F CB 0.795 39.629 39.000 -0.277 0.000 1.248 1050 F HN 0.483 nan 8.300 nan 0.000 0.447 1051 L N 7.087 128.020 121.223 -0.482 0.000 2.265 1051 L HA 0.671 5.011 4.340 -0.001 0.000 0.288 1051 L C -1.321 175.129 176.870 -0.699 0.000 1.058 1051 L CA -0.339 54.253 54.840 -0.415 0.000 0.809 1051 L CB 0.865 42.972 42.059 0.080 0.000 1.179 1051 L HN 0.388 nan 8.230 nan 0.000 0.429 1052 V N 5.540 125.032 119.914 -0.702 0.000 2.378 1052 V HA 0.534 4.654 4.120 -0.001 0.000 0.288 1052 V C 0.334 176.107 176.094 -0.536 0.000 1.016 1052 V CA -0.571 61.250 62.300 -0.799 0.000 0.840 1052 V CB 1.320 32.600 31.823 -0.906 0.000 0.994 1052 V HN 0.887 nan 8.190 nan 0.000 0.431 1053 A N 7.754 130.196 122.820 -0.629 0.000 2.302 1053 A HA 0.725 5.044 4.320 -0.001 0.000 0.295 1053 A C -2.541 174.768 177.584 -0.459 0.000 1.235 1053 A CA -1.511 50.119 52.037 -0.679 0.000 0.876 1053 A CB 0.166 18.467 19.000 -1.166 0.000 1.133 1053 A HN 0.605 nan 8.150 nan 0.000 0.533 1054 P HA 0.284 nan 4.420 nan 0.000 0.267 1054 P C 1.102 178.314 177.300 -0.147 0.000 1.209 1054 P CA 1.612 64.629 63.100 -0.138 0.000 0.763 1054 P CB 0.917 32.600 31.700 -0.028 0.000 0.816 1055 G N 2.258 110.973 108.800 -0.141 0.000 2.205 1055 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.261 1055 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.261 1055 G C 0.411 175.126 174.900 -0.308 0.000 0.980 1055 G CA 0.039 45.059 45.100 -0.134 0.000 0.632 1055 G HN 0.850 nan 8.290 nan 0.000 0.533 1056 A N 0.615 123.131 122.820 -0.506 0.000 2.354 1056 A HA 0.765 5.085 4.320 -0.001 0.000 0.269 1056 A C 0.834 178.161 177.584 -0.428 0.000 1.109 1056 A CA 1.115 52.562 52.037 -0.983 0.000 0.800 1056 A CB 0.445 18.981 19.000 -0.774 0.000 1.045 1056 A HN 1.638 nan 8.150 nan 0.000 0.489 1057 T N -0.738 113.655 114.554 -0.268 0.000 2.923 1057 T HA 0.412 4.761 4.350 -0.001 0.000 0.281 1057 T C 0.027 174.941 174.700 0.357 0.000 0.995 1057 T CA -0.347 61.856 62.100 0.173 0.000 0.985 1057 T CB 0.542 69.590 68.868 0.300 0.000 1.114 1057 T HN 0.638 nan 8.240 nan 0.000 0.548 1058 H N 0.239 119.493 119.070 0.307 0.000 3.216 1058 H HA 0.405 4.960 4.556 -0.001 0.000 0.263 1058 H C -1.428 174.199 175.328 0.498 0.000 1.601 1058 H CA -0.065 56.217 56.048 0.390 0.000 1.509 1058 H CB -0.451 29.502 29.762 0.319 0.000 1.759 1058 H HN 0.575 nan 8.280 nan 0.000 0.533 1059 W N 4.824 126.154 121.300 0.050 0.000 3.573 1059 W HA 0.142 4.802 4.660 -0.001 0.000 0.306 1059 W C -1.026 175.331 176.519 -0.270 0.000 1.227 1059 W CA -1.896 55.454 57.345 0.008 0.000 1.212 1059 W CB 0.016 29.569 29.460 0.154 0.000 1.331 1059 W HN 0.495 nan 8.180 nan 0.000 0.524 1060 W N 3.168 124.079 121.300 -0.649 0.000 2.387 1060 W HA -0.045 4.615 4.660 -0.000 0.000 0.272 1060 W C 2.255 178.066 176.519 -1.180 0.000 1.224 1060 W CA 1.928 58.739 57.345 -0.889 0.000 1.210 1060 W CB -0.263 28.868 29.460 -0.548 0.000 1.125 1060 W HN 0.713 nan 8.180 nan 0.000 0.572 1061 G N -0.756 106.863 108.800 -1.968 0.000 2.442 1061 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.219 1061 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.219 1061 G C 0.972 175.146 174.900 -1.210 0.000 1.141 1061 G CA 1.177 44.997 45.100 -2.134 0.000 0.763 1061 G HN 0.286 nan 8.290 nan 0.000 0.554 1062 Y N -0.107 119.752 120.300 -0.735 0.000 2.262 1062 Y HA 0.103 4.653 4.550 -0.001 0.000 0.295 1062 Y C 2.951 178.373 175.900 -0.796 0.000 1.121 1062 Y CA 0.319 58.178 58.100 -0.400 0.000 1.144 1062 Y CB -0.522 37.817 38.460 -0.201 0.000 1.043 1062 Y HN 0.016 nan 8.280 nan 0.000 0.528 1063 V N 1.891 121.288 119.914 -0.861 0.000 2.490 1063 V HA -0.303 3.817 4.120 -0.001 0.000 0.250 1063 V C 2.368 178.085 176.094 -0.628 0.000 1.061 1063 V CA 2.115 63.704 62.300 -1.186 0.000 1.064 1063 V CB -0.769 30.244 31.823 -1.350 0.000 0.670 1063 V HN 0.453 nan 8.190 nan 0.000 0.461 1064 R N -0.080 120.192 120.500 -0.380 0.000 2.127 1064 R HA -0.217 4.123 4.340 -0.001 0.000 0.238 1064 R C 2.016 178.165 176.300 -0.251 0.000 1.134 1064 R CA 2.045 58.002 56.100 -0.240 0.000 0.975 1064 R CB -0.909 29.178 30.300 -0.356 0.000 0.865 1064 R HN 0.549 nan 8.270 nan 0.000 0.447 1065 H N -0.147 118.879 119.070 -0.073 0.000 2.457 1065 H HA -0.065 4.491 4.556 -0.001 0.000 0.294 1065 H C 1.629 177.144 175.328 0.312 0.000 1.064 1065 H CA 1.161 57.289 56.048 0.133 0.000 1.330 1065 H CB -0.214 29.670 29.762 0.204 0.000 1.395 1065 H HN 0.272 nan 8.280 nan 0.000 0.541 1066 Y N 0.774 121.216 120.300 0.237 0.000 2.242 1066 Y HA -0.107 4.443 4.550 -0.001 0.000 0.291 1066 Y C 2.697 178.596 175.900 -0.002 0.000 1.137 1066 Y CA 0.020 58.209 58.100 0.147 0.000 1.181 1066 Y CB -0.909 37.607 38.460 0.093 0.000 0.989 1066 Y HN 0.121 nan 8.280 nan 0.000 0.527 1067 I N -1.376 119.273 120.570 0.131 0.000 2.252 1067 I HA -0.336 3.834 4.170 -0.001 0.000 0.245 1067 I C 2.341 178.431 176.117 -0.046 0.000 1.102 1067 I CA 1.479 62.773 61.300 -0.010 0.000 1.385 1067 I CB -0.644 37.393 38.000 0.060 0.000 1.064 1067 I HN 0.090 nan 8.210 nan 0.000 0.414 1068 Y N 2.220 122.493 120.300 -0.045 0.000 2.151 1068 Y HA -0.329 4.221 4.550 -0.001 0.000 0.284 1068 Y C 2.073 177.945 175.900 -0.048 0.000 1.166 1068 Y CA 1.848 59.934 58.100 -0.025 0.000 1.163 1068 Y CB -0.423 38.068 38.460 0.051 0.000 0.974 1068 Y HN 0.218 nan 8.280 nan 0.000 0.511 1069 D N -0.394 119.936 120.400 -0.116 0.000 2.149 1069 D HA -0.041 4.599 4.640 -0.001 0.000 0.201 1069 D C 2.161 178.264 176.300 -0.328 0.000 0.972 1069 D CA 1.494 55.371 54.000 -0.205 0.000 0.835 1069 D CB -0.406 40.406 40.800 0.019 0.000 0.966 1069 D HN 0.458 nan 8.370 nan 0.000 0.476 1070 A N 0.191 122.676 122.820 -0.558 0.000 1.956 1070 A HA 0.054 4.373 4.320 -0.001 0.000 0.212 1070 A C 1.992 178.994 177.584 -0.971 0.000 1.188 1070 A CA 0.176 51.511 52.037 -1.170 0.000 0.675 1070 A CB -0.502 17.553 19.000 -1.575 0.000 0.845 1070 A HN 0.159 nan 8.150 nan 0.000 0.455 1071 L N 0.639 121.359 121.223 -0.840 0.000 2.079 1071 L HA -0.038 4.301 4.340 -0.001 0.000 0.210 1071 L C -1.033 175.459 176.870 -0.629 0.000 1.081 1071 L CA 2.078 56.368 54.840 -0.918 0.000 0.752 1071 L CB -1.053 40.595 42.059 -0.684 0.000 0.896 1071 L HN 0.164 nan 8.230 nan 0.000 0.433 1072 P HA -0.174 nan 4.420 nan 0.000 0.223 1072 P C 0.807 177.572 177.300 -0.891 0.000 1.144 1072 P CA 1.356 64.101 63.100 -0.591 0.000 0.783 1072 P CB -0.134 31.262 31.700 -0.506 0.000 0.771 1073 Y N -2.549 117.404 120.300 -0.578 0.000 2.544 1073 Y HA 0.072 4.622 4.550 -0.001 0.000 0.286 1073 Y C 1.085 177.070 175.900 0.141 0.000 1.141 1073 Y CA 0.131 58.142 58.100 -0.149 0.000 1.299 1073 Y CB -0.447 38.084 38.460 0.118 0.000 1.030 1073 Y HN -0.155 nan 8.280 nan 0.000 0.543 1074 F N -0.461 119.190 119.950 -0.498 0.000 2.371 1074 F HA 0.268 4.795 4.527 -0.001 0.000 0.329 1074 F C 0.276 175.253 175.800 -1.370 0.000 1.107 1074 F CA -1.775 55.524 58.000 -1.168 0.000 1.137 1074 F CB 0.118 38.075 39.000 -1.737 0.000 1.214 1074 F HN -0.028 nan 8.300 nan 0.000 0.536 1075 F N -0.018 119.169 119.950 -1.271 0.000 2.844 1075 F HA -0.247 4.280 4.527 -0.000 0.000 0.288 1075 F C 1.169 176.664 175.800 -0.509 0.000 0.732 1075 F CA 0.175 57.696 58.000 -0.798 0.000 1.378 1075 F CB -2.310 36.408 39.000 -0.470 0.000 1.597 1075 F HN 0.621 nan 8.300 nan 0.000 0.376 1076 H N -0.911 118.209 119.070 0.082 0.000 2.654 1076 H HA 0.197 4.752 4.556 -0.001 0.000 0.264 1076 H C 0.802 176.273 175.328 0.238 0.000 0.954 1076 H CA 0.429 56.601 56.048 0.207 0.000 1.199 1076 H CB 0.438 30.307 29.762 0.180 0.000 1.446 1076 H HN 0.218 nan 8.280 nan 0.000 0.516 1077 E N 1.766 122.123 120.200 0.262 0.000 2.223 1077 E HA 0.098 4.447 4.350 -0.001 0.000 0.282 1077 E C 0.914 177.590 176.600 0.126 0.000 1.046 1077 E CA -0.239 56.279 56.400 0.197 0.000 0.857 1077 E CB 1.151 30.904 29.700 0.088 0.000 1.055 1077 E HN 0.270 nan 8.360 nan 0.000 0.409 1078 L N 1.481 122.759 121.223 0.091 0.000 3.865 1078 L HA -0.288 4.051 4.340 -0.001 0.000 0.408 1078 L C 0.855 177.652 176.870 -0.122 0.000 1.209 1078 L CA 0.585 55.413 54.840 -0.019 0.000 0.940 1078 L CB -1.658 40.388 42.059 -0.021 0.000 1.971 1078 L HN 0.600 nan 8.230 nan 0.000 0.899 1079 E N -0.757 119.438 120.200 -0.009 0.000 2.371 1079 E HA 0.142 4.491 4.350 -0.001 0.000 0.257 1079 E C 0.598 177.078 176.600 -0.200 0.000 1.134 1079 E CA -0.592 55.797 56.400 -0.017 0.000 0.919 1079 E CB 0.634 30.433 29.700 0.167 0.000 1.025 1079 E HN 0.285 nan 8.360 nan 0.000 0.438 1080 H N -0.217 118.845 119.070 -0.014 0.000 2.563 1080 H HA 0.093 4.649 4.556 -0.001 0.000 0.264 1080 H C 0.166 175.399 175.328 -0.158 0.000 0.957 1080 H CA 0.184 56.183 56.048 -0.081 0.000 1.173 1080 H CB 0.216 29.927 29.762 -0.086 0.000 1.420 1080 H HN 0.436 nan 8.280 nan 0.000 0.551 1081 H N 0.262 119.307 119.070 -0.043 0.000 2.505 1081 H HA 0.066 4.621 4.556 -0.001 0.000 0.355 1081 H C -0.095 175.111 175.328 -0.203 0.000 1.179 1081 H CA -0.146 55.783 56.048 -0.198 0.000 1.343 1081 H CB 1.247 30.705 29.762 -0.507 0.000 1.501 1081 H HN 0.308 nan 8.280 nan 0.000 0.569 1082 H N 2.136 121.170 119.070 -0.060 0.000 2.908 1082 H HA 0.200 4.755 4.556 -0.001 0.000 0.269 1082 H C -0.602 174.756 175.328 0.051 0.000 1.303 1082 H CA -0.254 55.794 56.048 -0.000 0.000 1.341 1082 H CB -0.308 29.470 29.762 0.027 0.000 1.519 1082 H HN 0.557 nan 8.280 nan 0.000 0.505 1083 H N 3.038 122.233 119.070 0.209 0.000 2.622 1083 H HA 0.232 4.788 4.556 -0.001 0.000 0.363 1083 H C -0.645 174.666 175.328 -0.028 0.000 1.151 1083 H CA -1.022 54.963 56.048 -0.104 0.000 1.184 1083 H CB 1.736 31.363 29.762 -0.225 0.000 1.643 1083 H HN 0.683 nan 8.280 nan 0.000 0.531 1084 H N 2.352 121.273 119.070 -0.249 0.000 2.638 1084 H HA 0.226 4.782 4.556 -0.001 0.000 0.317 1084 H C -0.310 174.791 175.328 -0.378 0.000 1.006 1084 H CA -0.815 55.110 56.048 -0.205 0.000 1.222 1084 H CB 0.810 30.508 29.762 -0.106 0.000 1.419 1084 H HN 0.506 nan 8.280 nan 0.000 0.489 1085 H N 0.000 119.108 119.070 0.064 0.000 2.539 1085 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 1085 H CA 0.000 55.947 56.048 -0.168 0.000 1.023 1085 H CB 0.000 29.530 29.762 -0.386 0.000 1.292 1085 H HN 0.000 nan 8.280 nan 0.000 0.496