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 1gkl_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 0.000 174.592 174.600 -0.013 0.000 1.055 803 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 803 S CB 0.000 63.160 63.200 -0.066 0.000 0.593 804 F N 4.325 124.195 119.950 -0.133 0.000 2.608 804 F HA 0.416 4.943 4.527 -0.001 0.000 0.380 804 F C 0.135 175.818 175.800 -0.196 0.000 1.083 804 F CA 0.681 58.541 58.000 -0.233 0.000 1.266 804 F CB 0.397 39.133 39.000 -0.440 0.000 1.076 804 F HN 0.282 nan 8.300 nan 0.000 0.574 805 K N 6.628 126.319 120.400 -1.181 0.000 2.397 805 K HA 0.201 4.521 4.320 -0.001 0.000 0.253 805 K C -1.289 174.530 176.600 -1.302 0.000 0.932 805 K CA -0.775 54.950 56.287 -0.936 0.000 0.795 805 K CB 1.430 33.682 32.500 -0.413 0.000 1.159 805 K HN 0.477 nan 8.250 nan 0.000 0.424 806 Y N 1.420 121.175 120.300 -0.909 0.000 2.610 806 Y HA 0.011 4.560 4.550 -0.001 0.000 0.332 806 Y C 1.063 176.803 175.900 -0.266 0.000 1.201 806 Y CA 0.654 58.405 58.100 -0.582 0.000 1.465 806 Y CB 0.497 38.845 38.460 -0.186 0.000 1.283 806 Y HN 0.389 nan 8.280 nan 0.000 0.563 807 E N 0.209 120.472 120.200 0.105 0.000 2.212 807 E HA 0.233 4.582 4.350 -0.001 0.000 0.270 807 E C 0.298 176.910 176.600 0.021 0.000 0.956 807 E CA -0.148 56.284 56.400 0.053 0.000 0.825 807 E CB 1.449 31.178 29.700 0.047 0.000 1.167 807 E HN 0.669 nan 8.360 nan 0.000 0.400 808 S N 0.377 116.055 115.700 -0.036 0.000 2.470 808 S HA 0.118 4.588 4.470 -0.001 0.000 0.225 808 S C 0.894 175.388 174.600 -0.176 0.000 1.006 808 S CA 0.177 58.325 58.200 -0.086 0.000 0.934 808 S CB 0.353 63.542 63.200 -0.017 0.000 0.778 808 S HN 0.442 nan 8.310 nan 0.000 0.517 809 A N 1.315 124.050 122.820 -0.142 0.000 3.370 809 A HA 0.633 4.952 4.320 -0.001 0.000 0.295 809 A C -0.231 177.304 177.584 -0.081 0.000 1.030 809 A CA -0.489 51.493 52.037 -0.092 0.000 0.883 809 A CB 0.394 19.460 19.000 0.110 0.000 1.191 809 A HN 0.381 nan 8.150 nan 0.000 0.507 810 V N 1.643 121.373 119.914 -0.307 0.000 2.788 810 V HA 0.135 4.255 4.120 -0.001 0.000 0.307 810 V C -0.164 175.969 176.094 0.066 0.000 1.069 810 V CA 0.613 62.848 62.300 -0.108 0.000 1.173 810 V CB 0.920 32.623 31.823 -0.200 0.000 0.925 810 V HN 0.754 nan 8.190 nan 0.000 0.492 811 Q N 4.350 124.196 119.800 0.077 0.000 2.257 811 Q HA 0.280 4.619 4.340 -0.001 0.000 0.262 811 Q C -0.740 175.339 176.000 0.132 0.000 0.997 811 Q CA -0.644 55.225 55.803 0.110 0.000 0.873 811 Q CB 1.710 30.493 28.738 0.076 0.000 1.312 811 Q HN 0.811 nan 8.270 nan 0.000 0.450 812 Y N 1.695 122.016 120.300 0.034 0.000 2.620 812 Y HA 0.073 4.622 4.550 -0.001 0.000 0.330 812 Y C -0.240 175.697 175.900 0.062 0.000 1.186 812 Y CA 0.654 58.786 58.100 0.055 0.000 1.467 812 Y CB 0.453 38.931 38.460 0.029 0.000 1.262 812 Y HN 0.510 nan 8.280 nan 0.000 0.550 813 R N 8.358 128.479 120.500 -0.631 0.000 2.518 813 R HA 0.393 4.733 4.340 -0.001 0.000 0.287 813 R C -3.209 172.739 176.300 -0.586 0.000 1.135 813 R CA -1.992 53.782 56.100 -0.544 0.000 0.967 813 R CB 1.641 31.830 30.300 -0.184 0.000 1.212 813 R HN 0.430 nan 8.270 nan 0.000 0.422 814 P HA 0.114 nan 4.420 nan 0.000 0.272 814 P C -0.577 176.516 177.300 -0.346 0.000 1.223 814 P CA -0.237 62.475 63.100 -0.646 0.000 0.784 814 P CB 0.873 32.072 31.700 -0.835 0.000 0.923 815 A N 3.922 126.573 122.820 -0.281 0.000 2.483 815 A HA 0.340 4.659 4.320 -0.001 0.000 0.238 815 A C -1.998 175.248 177.584 -0.565 0.000 1.070 815 A CA -0.911 50.638 52.037 -0.812 0.000 0.770 815 A CB -1.619 16.804 19.000 -0.963 0.000 1.008 815 A HN 0.423 nan 8.150 nan 0.000 0.497 816 P HA 0.027 nan 4.420 nan 0.000 0.267 816 P C 0.032 177.184 177.300 -0.247 0.000 1.201 816 P CA -0.073 62.772 63.100 -0.424 0.000 0.775 816 P CB 0.450 31.883 31.700 -0.445 0.000 0.854 817 D N 0.522 120.839 120.400 -0.138 0.000 2.158 817 D HA -0.156 4.483 4.640 -0.001 0.000 0.197 817 D C 1.811 178.084 176.300 -0.044 0.000 0.995 817 D CA 1.876 55.835 54.000 -0.068 0.000 0.846 817 D CB -0.619 40.152 40.800 -0.049 0.000 0.941 817 D HN 0.430 nan 8.370 nan 0.000 0.456 818 S N -0.239 115.430 115.700 -0.052 0.000 2.442 818 S HA -0.204 4.266 4.470 -0.001 0.000 0.236 818 S C 1.872 176.391 174.600 -0.135 0.000 1.007 818 S CA 0.532 58.690 58.200 -0.069 0.000 0.965 818 S CB -0.628 62.526 63.200 -0.078 0.000 0.773 818 S HN 0.196 nan 8.310 nan 0.000 0.504 819 Y N 1.653 121.739 120.300 -0.358 0.000 2.571 819 Y HA 0.300 4.850 4.550 -0.001 0.000 0.294 819 Y C 1.825 177.679 175.900 -0.076 0.000 1.141 819 Y CA -0.411 57.481 58.100 -0.345 0.000 1.308 819 Y CB -0.520 37.764 38.460 -0.293 0.000 1.002 819 Y HN 0.302 nan 8.280 nan 0.000 0.551 820 L N -0.566 120.690 121.223 0.056 0.000 2.554 820 L HA -0.005 4.335 4.340 -0.001 0.000 0.226 820 L C 0.234 177.125 176.870 0.034 0.000 1.137 820 L CA 0.169 55.022 54.840 0.022 0.000 0.863 820 L CB -0.253 41.800 42.059 -0.010 0.000 0.985 820 L HN 0.053 nan 8.230 nan 0.000 0.451 821 N N -0.013 118.726 118.700 0.066 0.000 2.489 821 N HA 0.315 5.055 4.740 -0.001 0.000 0.284 821 N C -2.451 173.143 175.510 0.139 0.000 1.158 821 N CA -1.792 51.301 53.050 0.073 0.000 0.965 821 N CB 0.546 39.062 38.487 0.048 0.000 1.195 821 N HN -0.264 nan 8.380 nan 0.000 0.506 822 P HA -0.013 nan 4.420 nan 0.000 0.265 822 P C -0.186 177.071 177.300 -0.073 0.000 1.193 822 P CA -0.096 62.983 63.100 -0.035 0.000 0.765 822 P CB 0.404 32.076 31.700 -0.048 0.000 0.823 823 C N 6.751 125.846 119.300 -0.342 0.000 2.341 823 C HA 0.441 4.900 4.460 -0.001 0.000 0.338 823 C C -0.860 173.935 174.990 -0.325 0.000 1.257 823 C CA -2.112 56.579 59.018 -0.545 0.000 1.883 823 C CB 0.421 27.464 27.740 -1.161 0.000 2.334 823 C HN 0.560 nan 8.230 nan 0.000 0.524 824 P HA -0.083 nan 4.420 nan 0.000 0.223 824 P C 0.117 177.215 177.300 -0.337 0.000 1.151 824 P CA 1.232 64.202 63.100 -0.216 0.000 0.787 824 P CB 0.062 31.668 31.700 -0.157 0.000 0.788 825 Q N 0.511 119.987 119.800 -0.539 0.000 3.006 825 Q HA 0.452 4.791 4.340 -0.001 0.000 0.260 825 Q C -0.191 175.455 176.000 -0.591 0.000 1.356 825 Q CA -0.500 54.652 55.803 -1.084 0.000 1.070 825 Q CB 0.211 28.204 28.738 -1.242 0.000 1.507 825 Q HN 0.119 nan 8.270 nan 0.000 0.568 826 A N 0.827 123.493 122.820 -0.255 0.000 2.289 826 A HA 0.614 4.934 4.320 -0.001 0.000 0.298 826 A C 0.601 178.152 177.584 -0.055 0.000 1.208 826 A CA -0.366 51.590 52.037 -0.134 0.000 0.845 826 A CB 0.702 19.625 19.000 -0.129 0.000 1.125 826 A HN 0.557 nan 8.150 nan 0.000 0.517 827 G N 1.271 109.971 108.800 -0.168 0.000 2.491 827 G HA2 0.379 4.339 3.960 -0.001 0.000 0.242 827 G HA3 0.379 4.339 3.960 -0.001 0.000 0.242 827 G C 0.325 174.951 174.900 -0.457 0.000 1.266 827 G CA -0.462 44.345 45.100 -0.488 0.000 0.844 827 G HN 0.940 nan 8.290 nan 0.000 0.571 828 R N 1.358 121.592 120.500 -0.443 0.000 2.438 828 R HA 0.318 4.658 4.340 -0.001 0.000 0.287 828 R C -0.317 175.739 176.300 -0.406 0.000 1.077 828 R CA -0.306 55.592 56.100 -0.337 0.000 1.034 828 R CB 0.314 30.454 30.300 -0.266 0.000 0.993 828 R HN 0.410 nan 8.270 nan 0.000 0.459 829 I N 5.059 125.457 120.570 -0.288 0.000 2.362 829 I HA 0.235 4.405 4.170 -0.001 0.000 0.289 829 I C -0.730 175.300 176.117 -0.144 0.000 0.994 829 I CA -0.966 60.181 61.300 -0.255 0.000 1.158 829 I CB 2.001 39.832 38.000 -0.281 0.000 1.315 829 I HN 0.305 nan 8.210 nan 0.000 0.451 830 V N 5.797 125.638 119.914 -0.120 0.000 2.384 830 V HA 0.311 4.431 4.120 -0.001 0.000 0.287 830 V C 0.054 176.178 176.094 0.050 0.000 1.020 830 V CA -0.906 61.376 62.300 -0.030 0.000 0.850 830 V CB 1.590 33.407 31.823 -0.010 0.000 0.987 830 V HN 0.576 nan 8.190 nan 0.000 0.436 831 K N 4.768 125.213 120.400 0.075 0.000 2.297 831 K HA 0.340 4.660 4.320 -0.001 0.000 0.286 831 K C -0.222 176.477 176.600 0.165 0.000 1.053 831 K CA 0.343 56.698 56.287 0.113 0.000 0.940 831 K CB 0.521 33.070 32.500 0.081 0.000 1.019 831 K HN 0.671 nan 8.250 nan 0.000 0.475 832 E N 2.729 123.071 120.200 0.237 0.000 2.256 832 E HA 0.395 4.745 4.350 -0.001 0.000 0.267 832 E C -0.812 175.956 176.600 0.281 0.000 0.892 832 E CA -0.796 55.810 56.400 0.344 0.000 0.775 832 E CB 2.139 32.195 29.700 0.593 0.000 1.207 832 E HN 0.645 nan 8.360 nan 0.000 0.420 833 T N 2.030 116.716 114.554 0.221 0.000 2.861 833 T HA 0.570 4.920 4.350 -0.001 0.000 0.287 833 T C -1.062 173.592 174.700 -0.077 0.000 1.003 833 T CA -0.701 61.423 62.100 0.039 0.000 0.977 833 T CB 0.501 69.375 68.868 0.010 0.000 0.996 833 T HN 0.424 nan 8.240 nan 0.000 0.448 834 Y N -0.841 119.245 120.300 -0.357 0.000 2.644 834 Y HA 0.832 5.381 4.550 -0.001 0.000 0.338 834 Y C -0.806 174.952 175.900 -0.237 0.000 1.119 834 Y CA -1.246 56.541 58.100 -0.522 0.000 1.060 834 Y CB 0.930 38.650 38.460 -1.233 0.000 1.294 834 Y HN 0.409 nan 8.280 nan 0.000 0.472 835 T N 1.691 116.187 114.554 -0.096 0.000 2.812 835 T HA 0.727 5.077 4.350 -0.001 0.000 0.282 835 T C -0.047 174.697 174.700 0.072 0.000 0.990 835 T CA -0.149 61.901 62.100 -0.083 0.000 0.960 835 T CB 1.130 69.974 68.868 -0.040 0.000 0.948 835 T HN 1.156 nan 8.240 nan 0.000 0.438 836 G N 1.166 110.008 108.800 0.070 0.000 3.166 836 G HA2 0.537 4.497 3.960 -0.001 0.000 0.267 836 G HA3 0.537 4.497 3.960 -0.001 0.000 0.267 836 G C 0.987 175.924 174.900 0.062 0.000 1.256 836 G CA -0.833 44.343 45.100 0.127 0.000 0.859 836 G HN 0.785 nan 8.290 nan 0.000 0.590 837 I N -2.024 118.580 120.570 0.058 0.000 2.756 837 I HA 0.069 4.239 4.170 -0.001 0.000 0.262 837 I C 0.605 176.737 176.117 0.024 0.000 1.225 837 I CA 0.960 62.277 61.300 0.027 0.000 1.472 837 I CB -0.041 37.963 38.000 0.007 0.000 1.094 837 I HN 0.055 nan 8.210 nan 0.000 0.454 838 N N 1.789 120.513 118.700 0.040 0.000 2.273 838 N HA 0.288 5.028 4.740 -0.001 0.000 0.231 838 N C 0.729 176.244 175.510 0.008 0.000 1.134 838 N CA 0.848 53.921 53.050 0.038 0.000 0.856 838 N CB 1.017 39.551 38.487 0.078 0.000 1.068 838 N HN 0.644 nan 8.380 nan 0.000 0.510 839 G N 0.247 109.039 108.800 -0.012 0.000 2.615 839 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.218 839 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.218 839 G C -0.558 174.268 174.900 -0.123 0.000 1.339 839 G CA -0.689 44.383 45.100 -0.046 0.000 0.884 839 G HN 0.144 nan 8.290 nan 0.000 0.559 840 T N 2.017 116.489 114.554 -0.137 0.000 2.794 840 T HA 0.567 4.916 4.350 -0.001 0.000 0.296 840 T C 0.408 174.945 174.700 -0.273 0.000 0.949 840 T CA 0.453 62.419 62.100 -0.223 0.000 1.101 840 T CB 0.758 69.543 68.868 -0.137 0.000 0.905 840 T HN 0.648 nan 8.240 nan 0.000 0.516 841 K N 1.519 121.611 120.400 -0.514 0.000 2.495 841 K HA 0.698 5.018 4.320 -0.001 0.000 0.268 841 K C -0.810 175.515 176.600 -0.458 0.000 1.008 841 K CA -0.887 55.141 56.287 -0.432 0.000 0.882 841 K CB 2.276 34.543 32.500 -0.388 0.000 1.443 841 K HN 0.442 nan 8.250 nan 0.000 0.447 842 S N 0.389 116.013 115.700 -0.126 0.000 2.634 842 S HA 0.763 5.232 4.470 -0.001 0.000 0.296 842 S C -1.432 173.302 174.600 0.222 0.000 1.104 842 S CA -0.868 57.367 58.200 0.057 0.000 0.920 842 S CB 1.225 64.450 63.200 0.041 0.000 1.111 842 S HN 0.481 nan 8.310 nan 0.000 0.493 843 L N -0.538 120.850 121.223 0.276 0.000 2.600 843 L HA 0.749 5.089 4.340 -0.001 0.000 0.257 843 L C -1.264 175.736 176.870 0.217 0.000 1.048 843 L CA -0.798 54.200 54.840 0.263 0.000 0.869 843 L CB 1.061 43.335 42.059 0.358 0.000 1.482 843 L HN 0.387 nan 8.230 nan 0.000 0.408 844 N N -0.133 118.679 118.700 0.187 0.000 2.314 844 N HA 0.723 5.463 4.740 -0.001 0.000 0.304 844 N C -1.466 174.155 175.510 0.184 0.000 1.073 844 N CA -0.395 52.774 53.050 0.200 0.000 0.822 844 N CB 2.873 41.537 38.487 0.296 0.000 1.280 844 N HN 0.521 nan 8.380 nan 0.000 0.489 845 V N 2.684 122.637 119.914 0.065 0.000 2.378 845 V HA 0.207 4.326 4.120 -0.001 0.000 0.288 845 V C -0.785 175.207 176.094 -0.171 0.000 1.016 845 V CA -0.835 61.400 62.300 -0.107 0.000 0.840 845 V CB 0.897 32.465 31.823 -0.425 0.000 0.994 845 V HN 0.571 nan 8.190 nan 0.000 0.431 846 Y N 6.357 126.521 120.300 -0.226 0.000 2.350 846 Y HA 0.655 5.204 4.550 -0.000 0.000 0.340 846 Y C -0.528 175.137 175.900 -0.391 0.000 1.006 846 Y CA -0.471 57.420 58.100 -0.348 0.000 1.166 846 Y CB 0.842 39.116 38.460 -0.309 0.000 1.168 846 Y HN 0.535 nan 8.280 nan 0.000 0.502 847 L N 9.420 130.114 121.223 -0.882 0.000 2.317 847 L HA 0.522 4.862 4.340 -0.001 0.000 0.281 847 L C -2.143 174.156 176.870 -0.950 0.000 1.024 847 L CA -2.331 51.978 54.840 -0.885 0.000 0.810 847 L CB 1.672 43.163 42.059 -0.947 0.000 1.240 847 L HN 0.551 nan 8.230 nan 0.000 0.427 848 P HA -0.061 nan 4.420 nan 0.000 0.272 848 P C -0.951 176.227 177.300 -0.204 0.000 1.230 848 P CA -0.258 62.641 63.100 -0.334 0.000 0.788 848 P CB 0.478 32.124 31.700 -0.090 0.000 0.949 849 Y N 1.400 121.574 120.300 -0.209 0.000 2.717 849 Y HA 0.251 4.801 4.550 -0.001 0.000 0.330 849 Y C 1.659 177.524 175.900 -0.059 0.000 1.217 849 Y CA 1.950 59.968 58.100 -0.137 0.000 1.506 849 Y CB -0.434 37.962 38.460 -0.106 0.000 1.268 849 Y HN 0.849 nan 8.280 nan 0.000 0.561 850 G N 3.877 112.355 108.800 -0.536 0.000 2.159 850 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.256 850 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.256 850 G C -0.103 174.729 174.900 -0.113 0.000 0.977 850 G CA -0.022 44.865 45.100 -0.355 0.000 0.652 850 G HN 0.991 nan 8.290 nan 0.000 0.531 851 Y N 1.998 122.161 120.300 -0.229 0.000 2.916 851 Y HA 0.328 4.878 4.550 -0.001 0.000 0.344 851 Y C 0.182 176.040 175.900 -0.069 0.000 1.282 851 Y CA 0.507 58.474 58.100 -0.223 0.000 1.604 851 Y CB 0.564 38.816 38.460 -0.347 0.000 1.207 851 Y HN 0.194 nan 8.280 nan 0.000 0.561 852 D N 8.728 128.844 120.400 -0.473 0.000 2.471 852 D HA 0.299 4.939 4.640 -0.001 0.000 0.245 852 D C -2.238 173.705 176.300 -0.595 0.000 1.116 852 D CA -2.536 51.222 54.000 -0.403 0.000 0.853 852 D CB 2.007 42.714 40.800 -0.156 0.000 1.123 852 D HN 0.282 nan 8.370 nan 0.000 0.540 853 P HA -0.046 nan 4.420 nan 0.000 0.226 853 P C 0.659 177.841 177.300 -0.198 0.000 1.146 853 P CA 0.633 63.513 63.100 -0.366 0.000 0.773 853 P CB 0.354 31.957 31.700 -0.161 0.000 0.772 854 N N -0.787 117.799 118.700 -0.191 0.000 2.422 854 N HA 0.013 4.753 4.740 -0.001 0.000 0.181 854 N C 0.544 175.941 175.510 -0.188 0.000 1.080 854 N CA 0.620 53.576 53.050 -0.156 0.000 0.893 854 N CB 0.171 38.580 38.487 -0.129 0.000 0.973 854 N HN 0.309 nan 8.380 nan 0.000 0.456 855 K N 0.855 121.119 120.400 -0.227 0.000 2.095 855 K HA 0.348 4.668 4.320 -0.001 0.000 0.252 855 K C -0.100 176.228 176.600 -0.453 0.000 0.977 855 K CA -0.427 55.647 56.287 -0.355 0.000 0.900 855 K CB 1.542 33.784 32.500 -0.431 0.000 1.060 855 K HN -0.183 nan 8.250 nan 0.000 0.449 856 K N 1.936 121.949 120.400 -0.644 0.000 2.235 856 K HA 0.296 4.615 4.320 -0.001 0.000 0.266 856 K C -1.196 174.912 176.600 -0.820 0.000 0.980 856 K CA -0.523 55.298 56.287 -0.777 0.000 0.849 856 K CB 0.911 32.626 32.500 -1.308 0.000 1.098 856 K HN 0.381 nan 8.250 nan 0.000 0.445 857 Y N 0.924 121.113 120.300 -0.185 0.000 2.429 857 Y HA 0.209 4.759 4.550 -0.001 0.000 0.342 857 Y C 0.368 176.348 175.900 0.134 0.000 1.004 857 Y CA -0.907 57.223 58.100 0.051 0.000 1.075 857 Y CB 1.337 39.855 38.460 0.096 0.000 1.214 857 Y HN 0.578 nan 8.280 nan 0.000 0.455 858 N N 2.291 121.137 118.700 0.243 0.000 2.374 858 N HA 0.223 4.962 4.740 -0.001 0.000 0.241 858 N C -1.212 174.240 175.510 -0.095 0.000 1.262 858 N CA 0.087 53.048 53.050 -0.149 0.000 0.880 858 N CB 0.786 38.846 38.487 -0.712 0.000 1.105 858 N HN 0.524 nan 8.380 nan 0.000 0.438 859 I N 1.342 121.801 120.570 -0.185 0.000 2.533 859 I HA 0.424 4.593 4.170 -0.001 0.000 0.290 859 I C -1.701 174.511 176.117 0.158 0.000 1.056 859 I CA -0.815 60.472 61.300 -0.022 0.000 1.057 859 I CB 1.102 39.102 38.000 0.001 0.000 1.240 859 I HN 0.415 nan 8.210 nan 0.000 0.423 860 F N 8.149 128.098 119.950 -0.001 0.000 2.499 860 F HA 0.532 5.058 4.527 -0.001 0.000 0.333 860 F C -1.677 174.099 175.800 -0.039 0.000 1.138 860 F CA -0.668 57.439 58.000 0.179 0.000 0.945 860 F CB 0.924 40.090 39.000 0.276 0.000 1.181 860 F HN 0.272 nan 8.300 nan 0.000 0.435 861 Y N 6.469 126.560 120.300 -0.347 0.000 2.313 861 Y HA 0.580 5.130 4.550 -0.001 0.000 0.332 861 Y C -0.676 174.468 175.900 -1.260 0.000 1.071 861 Y CA -0.709 57.056 58.100 -0.559 0.000 1.169 861 Y CB 1.490 39.805 38.460 -0.243 0.000 1.192 861 Y HN 0.549 nan 8.280 nan 0.000 0.487 862 L N 5.316 126.060 121.223 -0.799 0.000 2.406 862 L HA 0.582 4.922 4.340 -0.001 0.000 0.272 862 L C -1.252 175.360 176.870 -0.429 0.000 0.980 862 L CA -0.957 53.447 54.840 -0.727 0.000 0.831 862 L CB 1.454 43.198 42.059 -0.524 0.000 1.253 862 L HN 0.684 nan 8.230 nan 0.000 0.406 863 M N 4.331 123.730 119.600 -0.335 0.000 2.300 863 M HA 0.424 4.904 4.480 -0.001 0.000 0.348 863 M C -0.273 176.028 176.300 0.002 0.000 1.151 863 M CA -0.131 55.040 55.300 -0.215 0.000 1.046 863 M CB 0.876 33.403 32.600 -0.123 0.000 1.647 863 M HN 0.764 nan 8.290 nan 0.000 0.451 864 H N 1.985 121.070 119.070 0.025 0.000 2.598 864 H HA 0.701 5.256 4.556 -0.001 0.000 0.371 864 H C 0.351 175.810 175.328 0.219 0.000 1.468 864 H CA -0.327 55.837 56.048 0.192 0.000 1.454 864 H CB -0.147 29.593 29.762 -0.036 0.000 1.579 864 H HN 0.721 nan 8.280 nan 0.000 0.611 865 G N -1.555 107.572 108.800 0.544 0.000 2.568 865 G HA2 0.465 4.424 3.960 -0.001 0.000 0.293 865 G HA3 0.465 4.424 3.960 -0.001 0.000 0.293 865 G C 0.046 175.247 174.900 0.502 0.000 1.347 865 G CA -0.840 44.465 45.100 0.342 0.000 1.039 865 G HN 0.886 nan 8.290 nan 0.000 0.523 866 G N -1.912 107.112 108.800 0.374 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 1.239 176.303 174.900 0.274 0.000 1.298 866 G CA 0.842 46.170 45.100 0.381 0.000 0.878 866 G HN 1.975 nan 8.290 nan 0.000 0.542 867 G N 1.290 110.230 108.800 0.233 0.000 2.184 867 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.264 867 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.264 867 G C 0.360 175.282 174.900 0.037 0.000 0.975 867 G CA 0.857 46.035 45.100 0.130 0.000 0.642 867 G HN 0.773 nan 8.290 nan 0.000 0.536 868 E N 0.067 120.248 120.200 -0.032 0.000 2.601 868 E HA 0.614 4.964 4.350 -0.001 0.000 0.250 868 E C 0.365 176.471 176.600 -0.824 0.000 1.099 868 E CA -0.269 55.969 56.400 -0.269 0.000 0.968 868 E CB 0.712 30.373 29.700 -0.064 0.000 1.290 868 E HN 0.526 nan 8.360 nan 0.000 0.505 869 N N -1.484 116.674 118.700 -0.902 0.000 3.243 869 N HA -0.019 4.721 4.740 -0.001 0.000 0.280 869 N C 0.158 175.373 175.510 -0.491 0.000 1.545 869 N CA -0.680 51.888 53.050 -0.803 0.000 0.854 869 N CB 0.267 38.550 38.487 -0.340 0.000 1.612 869 N HN 0.411 nan 8.380 nan 0.000 0.577 870 E N -0.410 119.668 120.200 -0.203 0.000 2.401 870 E HA -0.156 4.194 4.350 -0.001 0.000 0.199 870 E C -0.318 176.221 176.600 -0.102 0.000 1.023 870 E CA 1.077 57.437 56.400 -0.067 0.000 0.859 870 E CB -0.503 29.208 29.700 0.020 0.000 0.780 870 E HN 0.564 nan 8.360 nan 0.000 0.523 871 N N 0.455 119.080 118.700 -0.125 0.000 2.299 871 N HA 0.032 4.772 4.740 -0.001 0.000 0.187 871 N C 1.151 176.567 175.510 -0.157 0.000 1.099 871 N CA 0.585 53.578 53.050 -0.094 0.000 0.867 871 N CB 0.364 38.819 38.487 -0.054 0.000 0.974 871 N HN 0.135 nan 8.380 nan 0.000 0.477 872 T N 1.763 116.179 114.554 -0.230 0.000 2.708 872 T HA 0.048 4.398 4.350 -0.001 0.000 0.266 872 T C 2.066 176.513 174.700 -0.422 0.000 1.037 872 T CA 0.693 62.632 62.100 -0.268 0.000 1.146 872 T CB -0.011 68.715 68.868 -0.237 0.000 0.865 872 T HN 0.157 nan 8.240 nan 0.000 0.435 873 I N 0.120 120.339 120.570 -0.585 0.000 2.361 873 I HA -0.092 4.077 4.170 -0.001 0.000 0.251 873 I C 1.153 176.920 176.117 -0.583 0.000 1.133 873 I CA 1.128 61.917 61.300 -0.852 0.000 1.413 873 I CB -0.166 37.255 38.000 -0.966 0.000 1.073 873 I HN 0.174 nan 8.210 nan 0.000 0.424 874 F N 0.472 120.262 119.950 -0.268 0.000 2.641 874 F HA 0.162 4.688 4.527 -0.001 0.000 0.302 874 F C 1.592 177.296 175.800 -0.161 0.000 1.098 874 F CA -0.822 57.062 58.000 -0.194 0.000 1.318 874 F CB -0.983 37.941 39.000 -0.126 0.000 1.035 874 F HN -0.061 nan 8.300 nan 0.000 0.551 875 S N -0.836 114.833 115.700 -0.051 0.000 2.655 875 S HA 0.132 4.602 4.470 -0.001 0.000 0.265 875 S C 1.073 175.634 174.600 -0.065 0.000 1.240 875 S CA -0.448 57.719 58.200 -0.055 0.000 0.986 875 S CB 0.490 63.639 63.200 -0.084 0.000 0.985 875 S HN 0.317 nan 8.310 nan 0.000 0.562 876 N N 0.449 119.124 118.700 -0.041 0.000 2.443 876 N HA -0.061 4.678 4.740 -0.001 0.000 0.184 876 N C 0.402 175.892 175.510 -0.034 0.000 1.037 876 N CA 0.935 53.965 53.050 -0.032 0.000 0.896 876 N CB -0.128 38.351 38.487 -0.012 0.000 0.959 876 N HN 0.555 nan 8.380 nan 0.000 0.442 877 D N -0.665 119.707 120.400 -0.047 0.000 2.347 877 D HA 0.018 4.658 4.640 -0.001 0.000 0.213 877 D C 1.329 177.567 176.300 -0.103 0.000 0.985 877 D CA 0.600 54.590 54.000 -0.017 0.000 0.879 877 D CB 0.567 41.377 40.800 0.016 0.000 0.919 877 D HN 0.143 nan 8.370 nan 0.000 0.526 878 V N -0.482 119.304 119.914 -0.213 0.000 3.177 878 V HA 0.054 4.174 4.120 -0.001 0.000 0.219 878 V C 0.502 176.439 176.094 -0.263 0.000 1.344 878 V CA -0.347 61.743 62.300 -0.349 0.000 1.324 878 V CB 0.503 31.905 31.823 -0.700 0.000 1.165 878 V HN -0.007 nan 8.190 nan 0.000 0.510 879 K N 0.136 120.427 120.400 -0.182 0.000 3.117 879 K HA -0.243 4.077 4.320 -0.001 0.000 0.269 879 K C 0.849 177.390 176.600 -0.098 0.000 1.098 879 K CA 0.641 56.868 56.287 -0.101 0.000 0.785 879 K CB -1.573 30.875 32.500 -0.088 0.000 1.242 879 K HN 0.345 nan 8.250 nan 0.000 0.491 880 L N 1.895 123.056 121.223 -0.103 0.000 2.131 880 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 880 L C 2.800 179.643 176.870 -0.046 0.000 1.092 880 L CA 2.174 56.959 54.840 -0.091 0.000 0.759 880 L CB -0.271 41.709 42.059 -0.133 0.000 0.903 880 L HN 0.412 nan 8.230 nan 0.000 0.435 881 Q N -1.037 118.762 119.800 -0.002 0.000 2.181 881 Q HA -0.235 4.105 4.340 -0.001 0.000 0.205 881 Q C 1.512 177.432 176.000 -0.133 0.000 0.980 881 Q CA 1.844 57.528 55.803 -0.199 0.000 0.862 881 Q CB -0.919 27.638 28.738 -0.301 0.000 0.905 881 Q HN 0.538 nan 8.270 nan 0.000 0.429 882 N N 1.276 119.923 118.700 -0.088 0.000 2.142 882 N HA -0.009 4.731 4.740 -0.001 0.000 0.186 882 N C 2.065 177.568 175.510 -0.011 0.000 1.023 882 N CA 1.239 54.250 53.050 -0.066 0.000 0.852 882 N CB -0.312 38.175 38.487 -0.000 0.000 0.998 882 N HN 0.313 nan 8.380 nan 0.000 0.424 883 I N 0.918 121.484 120.570 -0.006 0.000 2.179 883 I HA -0.236 3.933 4.170 -0.001 0.000 0.242 883 I C 2.036 178.169 176.117 0.026 0.000 1.088 883 I CA 0.856 62.181 61.300 0.041 0.000 1.357 883 I CB -0.257 37.732 38.000 -0.019 0.000 1.051 883 I HN 0.053 nan 8.210 nan 0.000 0.409 884 L N 0.191 121.373 121.223 -0.069 0.000 2.012 884 L HA -0.262 4.078 4.340 -0.001 0.000 0.210 884 L C 2.248 179.096 176.870 -0.036 0.000 1.073 884 L CA 1.365 56.142 54.840 -0.105 0.000 0.748 884 L CB -0.770 41.032 42.059 -0.427 0.000 0.891 884 L HN 0.271 nan 8.230 nan 0.000 0.431 885 D N -1.049 119.307 120.400 -0.074 0.000 2.097 885 D HA -0.190 4.450 4.640 -0.001 0.000 0.195 885 D C 2.189 178.343 176.300 -0.244 0.000 0.989 885 D CA 1.308 55.232 54.000 -0.127 0.000 0.827 885 D CB -0.286 40.355 40.800 -0.265 0.000 0.966 885 D HN 0.370 nan 8.370 nan 0.000 0.456 886 H N 0.211 119.109 119.070 -0.287 0.000 2.389 886 H HA 0.079 4.634 4.556 -0.001 0.000 0.299 886 H C 2.029 177.114 175.328 -0.404 0.000 1.081 886 H CA 1.181 56.914 56.048 -0.526 0.000 1.345 886 H CB -0.076 29.011 29.762 -1.125 0.000 1.393 886 H HN 0.089 nan 8.280 nan 0.000 0.520 887 A N 0.971 123.765 122.820 -0.043 0.000 1.930 887 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 887 A C 2.618 180.258 177.584 0.094 0.000 1.175 887 A CA 0.955 53.101 52.037 0.182 0.000 0.627 887 A CB -0.643 18.563 19.000 0.342 0.000 0.815 887 A HN 0.257 nan 8.150 nan 0.000 0.443 888 I N -0.885 119.716 120.570 0.052 0.000 2.252 888 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 888 I C 2.695 178.830 176.117 0.031 0.000 1.102 888 I CA 1.728 63.062 61.300 0.058 0.000 1.385 888 I CB -0.227 37.828 38.000 0.092 0.000 1.064 888 I HN 0.490 nan 8.210 nan 0.000 0.414 889 M N 0.671 120.256 119.600 -0.026 0.000 2.159 889 M HA -0.240 4.239 4.480 -0.001 0.000 0.263 889 M C 1.522 177.815 176.300 -0.012 0.000 1.063 889 M CA 2.030 57.299 55.300 -0.051 0.000 1.110 889 M CB -0.333 32.182 32.600 -0.143 0.000 1.374 889 M HN 0.216 nan 8.290 nan 0.000 0.411 890 N N -0.503 118.203 118.700 0.008 0.000 2.461 890 N HA 0.086 4.826 4.740 -0.001 0.000 0.188 890 N C 0.677 176.221 175.510 0.057 0.000 1.134 890 N CA 0.433 53.511 53.050 0.047 0.000 0.878 890 N CB 0.192 38.741 38.487 0.104 0.000 0.972 890 N HN 0.673 nan 8.380 nan 0.000 0.456 891 G N 1.362 110.191 108.800 0.049 0.000 2.143 891 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.249 891 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.249 891 G C 0.576 175.503 174.900 0.046 0.000 0.981 891 G CA 0.265 45.388 45.100 0.037 0.000 0.665 891 G HN 0.441 nan 8.290 nan 0.000 0.528 892 E N -1.324 118.923 120.200 0.077 0.000 2.230 892 E HA 0.262 4.612 4.350 -0.001 0.000 0.192 892 E C 0.750 177.351 176.600 0.001 0.000 0.987 892 E CA 0.675 57.119 56.400 0.073 0.000 0.841 892 E CB 0.417 30.208 29.700 0.152 0.000 0.783 892 E HN 0.461 nan 8.360 nan 0.000 0.481 893 L N 1.239 122.468 121.223 0.011 0.000 2.438 893 L HA 0.276 4.615 4.340 -0.001 0.000 0.270 893 L C -1.076 175.809 176.870 0.024 0.000 0.972 893 L CA -0.623 54.201 54.840 -0.027 0.000 0.831 893 L CB 1.944 44.002 42.059 -0.002 0.000 1.273 893 L HN -0.212 nan 8.230 nan 0.000 0.405 894 E N 5.767 125.988 120.200 0.036 0.000 2.392 894 E HA 0.224 4.574 4.350 -0.001 0.000 0.264 894 E C -2.194 174.490 176.600 0.139 0.000 1.024 894 E CA -1.548 54.910 56.400 0.096 0.000 0.903 894 E CB 0.226 30.016 29.700 0.150 0.000 0.963 894 E HN 0.450 nan 8.360 nan 0.000 0.432 895 P HA -0.023 nan 4.420 nan 0.000 0.266 895 P C -0.625 176.864 177.300 0.315 0.000 1.195 895 P CA 0.576 63.822 63.100 0.244 0.000 0.768 895 P CB 0.294 32.182 31.700 0.312 0.000 0.838 896 L N 0.211 121.581 121.223 0.245 0.000 2.671 896 L HA 0.600 4.939 4.340 -0.001 0.000 0.259 896 L C -1.097 175.849 176.870 0.127 0.000 1.021 896 L CA -1.397 53.574 54.840 0.218 0.000 0.871 896 L CB 1.438 43.596 42.059 0.164 0.000 1.472 896 L HN 0.062 nan 8.230 nan 0.000 0.410 897 I N 1.945 122.553 120.570 0.064 0.000 2.365 897 I HA 0.467 4.637 4.170 -0.001 0.000 0.291 897 I C -0.534 175.620 176.117 0.062 0.000 1.004 897 I CA -0.739 60.549 61.300 -0.020 0.000 1.311 897 I CB 1.756 39.683 38.000 -0.122 0.000 1.401 897 I HN 0.299 nan 8.210 nan 0.000 0.491 898 V N 7.227 127.222 119.914 0.134 0.000 2.487 898 V HA 0.402 4.522 4.120 -0.001 0.000 0.298 898 V C -0.153 175.978 176.094 0.062 0.000 1.028 898 V CA -0.664 61.711 62.300 0.123 0.000 0.860 898 V CB 1.991 33.921 31.823 0.178 0.000 0.991 898 V HN 0.385 nan 8.190 nan 0.000 0.427 899 V N 3.727 123.575 119.914 -0.110 0.000 2.459 899 V HA 0.590 4.709 4.120 -0.001 0.000 0.295 899 V C 0.267 176.325 176.094 -0.058 0.000 1.029 899 V CA -0.463 61.802 62.300 -0.059 0.000 0.874 899 V CB 2.229 33.966 31.823 -0.144 0.000 0.985 899 V HN 0.994 nan 8.190 nan 0.000 0.438 900 T N 3.282 117.825 114.554 -0.020 0.000 2.963 900 T HA 0.538 4.887 4.350 -0.001 0.000 0.343 900 T C -2.458 172.249 174.700 0.012 0.000 1.146 900 T CA -1.709 60.312 62.100 -0.131 0.000 1.016 900 T CB 1.650 70.283 68.868 -0.392 0.000 1.046 900 T HN 0.482 nan 8.240 nan 0.000 0.496 901 P HA 0.597 nan 4.420 nan 0.000 0.321 901 P C -0.461 176.850 177.300 0.018 0.000 1.304 901 P CA -0.338 62.855 63.100 0.156 0.000 0.759 901 P CB 1.255 33.161 31.700 0.344 0.000 1.385 902 T N -1.320 113.250 114.554 0.027 0.000 2.916 902 T HA 0.515 4.865 4.350 -0.001 0.000 0.305 902 T C -0.085 174.550 174.700 -0.109 0.000 1.119 902 T CA -0.536 61.539 62.100 -0.042 0.000 1.008 902 T CB 0.273 69.199 68.868 0.097 0.000 1.129 902 T HN 0.245 nan 8.240 nan 0.000 0.480 903 F N 1.775 121.648 119.950 -0.128 0.000 2.732 903 F HA 0.534 5.061 4.527 -0.001 0.000 0.303 903 F C 0.475 176.350 175.800 0.125 0.000 1.110 903 F CA -1.249 56.736 58.000 -0.026 0.000 1.355 903 F CB -0.824 38.094 39.000 -0.137 0.000 1.081 903 F HN 0.234 nan 8.300 nan 0.000 0.565 904 N N 1.438 120.285 118.700 0.244 0.000 2.445 904 N HA 0.499 5.239 4.740 -0.001 0.000 0.264 904 N C 0.449 176.059 175.510 0.167 0.000 1.227 904 N CA 0.805 53.983 53.050 0.212 0.000 0.963 904 N CB 0.716 39.255 38.487 0.087 0.000 1.188 904 N HN 0.469 nan 8.380 nan 0.000 0.491 905 G N -1.472 107.402 108.800 0.122 0.000 2.788 905 G HA2 0.392 4.352 3.960 -0.001 0.000 0.686 905 G HA3 0.392 4.352 3.960 -0.001 0.000 0.686 905 G C 0.382 175.329 174.900 0.078 0.000 1.147 905 G CA 0.047 45.194 45.100 0.078 0.000 0.755 905 G HN 1.000 nan 8.290 nan 0.000 0.634 906 G N 1.602 110.431 108.800 0.047 0.000 2.634 906 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.309 906 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.309 906 G C 0.957 175.887 174.900 0.050 0.000 1.265 906 G CA 1.069 46.193 45.100 0.040 0.000 0.998 906 G HN 1.814 nan 8.290 nan 0.000 0.551 907 N N -0.006 118.722 118.700 0.046 0.000 2.383 907 N HA 0.162 4.902 4.740 -0.001 0.000 0.192 907 N C 0.543 176.085 175.510 0.055 0.000 1.141 907 N CA 0.488 53.562 53.050 0.041 0.000 0.851 907 N CB -0.276 38.224 38.487 0.022 0.000 0.976 907 N HN 0.651 nan 8.380 nan 0.000 0.465 908 C N 1.278 120.635 119.300 0.095 0.000 2.601 908 C HA 0.527 4.986 4.460 -0.001 0.000 0.409 908 C C 0.916 175.994 174.990 0.147 0.000 1.293 908 C CA -0.049 59.055 59.018 0.144 0.000 2.101 908 C CB -0.734 27.153 27.740 0.245 0.000 2.639 908 C HN 0.563 nan 8.230 nan 0.000 0.592 909 T N 1.711 116.325 114.554 0.101 0.000 2.865 909 T HA 0.614 4.964 4.350 -0.001 0.000 0.294 909 T C 0.697 175.304 174.700 -0.155 0.000 1.119 909 T CA -0.078 62.009 62.100 -0.021 0.000 1.007 909 T CB 1.333 70.151 68.868 -0.083 0.000 1.225 909 T HN 0.892 nan 8.240 nan 0.000 0.515 910 A N 0.116 122.556 122.820 -0.632 0.000 1.940 910 A HA -0.123 4.197 4.320 -0.001 0.000 0.219 910 A C 2.279 179.681 177.584 -0.303 0.000 1.176 910 A CA 2.088 53.657 52.037 -0.779 0.000 0.631 910 A CB -1.113 17.200 19.000 -1.144 0.000 0.814 910 A HN 0.934 nan 8.150 nan 0.000 0.446 911 Q N 0.156 119.759 119.800 -0.327 0.000 2.123 911 Q HA -0.200 4.140 4.340 -0.001 0.000 0.199 911 Q C 1.323 177.206 176.000 -0.196 0.000 0.966 911 Q CA 1.752 57.284 55.803 -0.452 0.000 0.845 911 Q CB -0.182 28.261 28.738 -0.493 0.000 0.907 911 Q HN 0.806 nan 8.270 nan 0.000 0.439 912 N N -0.637 117.999 118.700 -0.107 0.000 2.236 912 N HA -0.072 4.668 4.740 -0.001 0.000 0.196 912 N C 1.130 176.494 175.510 -0.243 0.000 1.114 912 N CA -0.094 52.844 53.050 -0.187 0.000 0.859 912 N CB -0.671 37.720 38.487 -0.161 0.000 0.982 912 N HN 0.209 nan 8.380 nan 0.000 0.493 913 F N 2.091 121.975 119.950 -0.110 0.000 2.192 913 F HA -0.229 4.298 4.527 -0.001 0.000 0.301 913 F C 1.862 177.660 175.800 -0.003 0.000 1.079 913 F CA 1.415 59.414 58.000 -0.000 0.000 1.303 913 F CB -0.478 38.597 39.000 0.127 0.000 1.024 913 F HN 0.170 nan 8.300 nan 0.000 0.494 914 Y N 0.052 120.337 120.300 -0.024 0.000 2.241 914 Y HA -0.258 4.292 4.550 -0.001 0.000 0.286 914 Y C 2.069 177.932 175.900 -0.063 0.000 1.166 914 Y CA 1.414 59.480 58.100 -0.056 0.000 1.203 914 Y CB -1.511 36.958 38.460 0.016 0.000 0.977 914 Y HN 0.186 nan 8.280 nan 0.000 0.529 915 Q N 1.025 120.430 119.800 -0.658 0.000 2.046 915 Q HA -0.205 4.135 4.340 -0.001 0.000 0.200 915 Q C 2.231 178.104 176.000 -0.213 0.000 0.975 915 Q CA 1.717 57.304 55.803 -0.360 0.000 0.836 915 Q CB -0.480 27.999 28.738 -0.432 0.000 0.896 915 Q HN 0.795 nan 8.270 nan 0.000 0.428 916 E N 0.269 120.300 120.200 -0.282 0.000 2.110 916 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 916 E C 1.819 178.270 176.600 -0.248 0.000 0.988 916 E CA 0.586 56.859 56.400 -0.212 0.000 0.804 916 E CB -0.113 29.484 29.700 -0.171 0.000 0.745 916 E HN 0.210 nan 8.360 nan 0.000 0.458 917 F N 1.783 121.340 119.950 -0.655 0.000 2.095 917 F HA -0.168 4.359 4.527 -0.001 0.000 0.298 917 F C 2.210 177.918 175.800 -0.153 0.000 1.104 917 F CA 1.761 59.481 58.000 -0.467 0.000 1.232 917 F CB -0.224 38.494 39.000 -0.471 0.000 0.987 917 F HN -0.104 nan 8.300 nan 0.000 0.475 918 R N -0.296 120.100 120.500 -0.173 0.000 2.066 918 R HA -0.138 4.201 4.340 -0.001 0.000 0.232 918 R C 2.309 178.592 176.300 -0.028 0.000 1.131 918 R CA 1.872 57.931 56.100 -0.069 0.000 0.955 918 R CB -0.515 29.822 30.300 0.063 0.000 0.851 918 R HN 0.447 nan 8.270 nan 0.000 0.432 919 Q N -0.693 119.085 119.800 -0.038 0.000 2.250 919 Q HA 0.014 4.353 4.340 -0.001 0.000 0.200 919 Q C 0.921 176.914 176.000 -0.012 0.000 0.941 919 Q CA 1.082 56.882 55.803 -0.004 0.000 0.872 919 Q CB 0.378 29.116 28.738 -0.001 0.000 0.965 919 Q HN 0.439 nan 8.270 nan 0.000 0.480 920 N N -1.464 117.213 118.700 -0.040 0.000 2.672 920 N HA 0.005 4.745 4.740 -0.001 0.000 0.229 920 N C 1.532 176.985 175.510 -0.094 0.000 1.043 920 N CA 0.197 53.237 53.050 -0.016 0.000 0.932 920 N CB 0.487 39.014 38.487 0.065 0.000 1.500 920 N HN -0.149 nan 8.380 nan 0.000 0.445 921 V N 1.844 121.671 119.914 -0.145 0.000 2.270 921 V HA -0.131 3.989 4.120 -0.001 0.000 0.245 921 V C 2.094 178.185 176.094 -0.005 0.000 1.043 921 V CA 1.432 63.665 62.300 -0.112 0.000 1.014 921 V CB -0.501 31.385 31.823 0.105 0.000 0.645 921 V HN 0.256 nan 8.190 nan 0.000 0.447 922 I N 0.336 120.783 120.570 -0.205 0.000 2.127 922 I HA -0.161 4.008 4.170 -0.001 0.000 0.241 922 I C -0.129 175.974 176.117 -0.023 0.000 1.075 922 I CA 1.787 62.993 61.300 -0.156 0.000 1.334 922 I CB -1.536 36.210 38.000 -0.423 0.000 1.040 922 I HN 0.362 nan 8.210 nan 0.000 0.405 923 P HA -0.200 nan 4.420 nan 0.000 0.217 923 P C 1.697 179.026 177.300 0.050 0.000 1.150 923 P CA 1.475 64.574 63.100 -0.001 0.000 0.832 923 P CB -0.161 31.542 31.700 0.005 0.000 0.787 924 F N 0.530 120.449 119.950 -0.051 0.000 2.075 924 F HA -0.178 4.348 4.527 -0.001 0.000 0.297 924 F C 2.003 177.817 175.800 0.025 0.000 1.113 924 F CA 1.496 59.476 58.000 -0.034 0.000 1.218 924 F CB -0.916 38.010 39.000 -0.123 0.000 0.984 924 F HN -0.315 nan 8.300 nan 0.000 0.472 925 V N 0.608 120.549 119.914 0.044 0.000 2.307 925 V HA -0.253 3.867 4.120 -0.001 0.000 0.245 925 V C 2.045 178.172 176.094 0.056 0.000 1.045 925 V CA 2.299 64.645 62.300 0.078 0.000 1.024 925 V CB -0.685 31.327 31.823 0.315 0.000 0.651 925 V HN 0.352 nan 8.190 nan 0.000 0.449 926 E N 0.427 120.670 120.200 0.071 0.000 2.481 926 E HA -0.074 4.276 4.350 -0.001 0.000 0.195 926 E C 2.198 178.786 176.600 -0.019 0.000 1.047 926 E CA 0.961 57.400 56.400 0.065 0.000 0.867 926 E CB -0.050 29.707 29.700 0.097 0.000 0.858 926 E HN 0.734 nan 8.360 nan 0.000 0.513 927 S N 0.948 116.595 115.700 -0.088 0.000 2.436 927 S HA -0.089 4.380 4.470 -0.001 0.000 0.228 927 S C 1.929 176.409 174.600 -0.200 0.000 1.014 927 S CA 0.777 58.904 58.200 -0.122 0.000 0.950 927 S CB 0.126 63.253 63.200 -0.122 0.000 0.784 927 S HN 0.078 nan 8.310 nan 0.000 0.504 928 K N -0.743 119.461 120.400 -0.326 0.000 2.244 928 K HA 0.215 4.535 4.320 -0.001 0.000 0.200 928 K C -0.656 175.585 176.600 -0.599 0.000 1.052 928 K CA 0.189 56.142 56.287 -0.558 0.000 0.980 928 K CB 0.204 32.167 32.500 -0.895 0.000 0.838 928 K HN 0.392 nan 8.250 nan 0.000 0.481 929 Y N 0.371 120.635 120.300 -0.060 0.000 2.446 929 Y HA 0.319 4.868 4.550 -0.001 0.000 0.338 929 Y C -0.311 175.641 175.900 0.087 0.000 1.055 929 Y CA -1.137 56.971 58.100 0.013 0.000 1.101 929 Y CB 2.171 40.568 38.460 -0.105 0.000 1.221 929 Y HN -0.210 nan 8.280 nan 0.000 0.460 930 S N 2.051 117.982 115.700 0.384 0.000 2.494 930 S HA 0.237 4.706 4.470 -0.001 0.000 0.312 930 S C 0.343 175.075 174.600 0.221 0.000 1.121 930 S CA -0.608 57.734 58.200 0.236 0.000 1.068 930 S CB -0.518 62.794 63.200 0.185 0.000 1.141 930 S HN 0.753 nan 8.310 nan 0.000 0.527 931 T N 0.198 114.821 114.554 0.115 0.000 2.892 931 T HA 0.410 4.760 4.350 -0.001 0.000 0.280 931 T C 0.624 175.293 174.700 -0.052 0.000 1.004 931 T CA -0.604 61.554 62.100 0.098 0.000 0.950 931 T CB 0.174 69.143 68.868 0.167 0.000 1.309 931 T HN 0.373 nan 8.240 nan 0.000 0.592 932 Y N 0.433 120.754 120.300 0.034 0.000 2.583 932 Y HA 0.417 4.967 4.550 -0.000 0.000 0.293 932 Y C 1.856 177.773 175.900 0.029 0.000 1.157 932 Y CA 0.220 58.312 58.100 -0.014 0.000 1.315 932 Y CB -0.582 37.854 38.460 -0.040 0.000 1.021 932 Y HN 0.769 nan 8.280 nan 0.000 0.536 933 A N 0.796 123.706 122.820 0.150 0.000 2.491 933 A HA 0.027 4.347 4.320 -0.001 0.000 0.261 933 A C 1.092 178.693 177.584 0.029 0.000 1.101 933 A CA -0.135 51.954 52.037 0.086 0.000 0.772 933 A CB 0.092 19.124 19.000 0.054 0.000 1.043 933 A HN 0.559 nan 8.150 nan 0.000 0.501 934 E N 1.189 121.403 120.200 0.023 0.000 2.230 934 E HA 0.000 4.350 4.350 -0.001 0.000 0.192 934 E C 0.637 177.230 176.600 -0.010 0.000 0.987 934 E CA 1.043 57.439 56.400 -0.006 0.000 0.841 934 E CB 0.118 29.816 29.700 -0.003 0.000 0.783 934 E HN 0.812 nan 8.360 nan 0.000 0.481 935 S N -0.978 114.720 115.700 -0.004 0.000 2.607 935 S HA 0.248 4.717 4.470 -0.001 0.000 0.273 935 S C 0.222 174.810 174.600 -0.020 0.000 1.148 935 S CA -0.639 57.554 58.200 -0.012 0.000 0.833 935 S CB 1.613 64.809 63.200 -0.007 0.000 1.130 935 S HN -0.002 nan 8.310 nan 0.000 0.470 936 T N -1.280 113.258 114.554 -0.027 0.000 3.214 936 T HA 0.308 4.658 4.350 -0.001 0.000 0.264 936 T C 0.843 175.516 174.700 -0.044 0.000 1.012 936 T CA 0.210 62.283 62.100 -0.046 0.000 0.901 936 T CB -1.119 67.725 68.868 -0.039 0.000 1.070 936 T HN 0.988 nan 8.240 nan 0.000 0.561 937 T N -0.275 114.265 114.554 -0.024 0.000 2.813 937 T HA 0.259 4.608 4.350 -0.001 0.000 0.297 937 T C -1.658 173.036 174.700 -0.010 0.000 1.036 937 T CA -1.249 60.849 62.100 -0.003 0.000 1.044 937 T CB 0.617 69.492 68.868 0.012 0.000 0.993 937 T HN -0.159 nan 8.240 nan 0.000 0.535 938 P HA -0.124 nan 4.420 nan 0.000 0.216 938 P C 1.610 178.978 177.300 0.114 0.000 1.150 938 P CA 1.149 64.331 63.100 0.135 0.000 0.843 938 P CB -0.006 31.811 31.700 0.196 0.000 0.787 939 Q N -0.942 118.904 119.800 0.078 0.000 2.084 939 Q HA -0.052 4.287 4.340 -0.001 0.000 0.202 939 Q C 2.419 178.447 176.000 0.046 0.000 0.978 939 Q CA 1.979 57.825 55.803 0.071 0.000 0.844 939 Q CB -1.660 27.110 28.738 0.053 0.000 0.898 939 Q HN 0.255 nan 8.270 nan 0.000 0.426 940 G N 0.140 108.949 108.800 0.015 0.000 2.408 940 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.217 940 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.217 940 G C 1.408 176.298 174.900 -0.016 0.000 1.150 940 G CA 0.594 45.698 45.100 0.008 0.000 0.776 940 G HN 0.289 nan 8.290 nan 0.000 0.542 941 I N 1.314 121.816 120.570 -0.113 0.000 2.202 941 I HA -0.128 4.042 4.170 -0.001 0.000 0.242 941 I C 3.283 179.327 176.117 -0.121 0.000 1.091 941 I CA 0.974 62.119 61.300 -0.259 0.000 1.368 941 I CB -0.229 37.320 38.000 -0.751 0.000 1.058 941 I HN 0.222 nan 8.210 nan 0.000 0.410 942 A N 0.784 123.612 122.820 0.012 0.000 1.933 942 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 942 A C 2.450 180.117 177.584 0.138 0.000 1.175 942 A CA 1.820 53.971 52.037 0.189 0.000 0.628 942 A CB -0.791 18.355 19.000 0.242 0.000 0.814 942 A HN 0.442 nan 8.150 nan 0.000 0.444 943 A N -0.105 122.780 122.820 0.108 0.000 2.168 943 A HA 0.098 4.418 4.320 -0.001 0.000 0.215 943 A C 1.939 179.619 177.584 0.161 0.000 1.152 943 A CA 1.650 53.758 52.037 0.119 0.000 0.716 943 A CB -0.506 18.553 19.000 0.099 0.000 0.794 943 A HN 0.949 nan 8.150 nan 0.000 0.465 944 S N -0.688 115.114 115.700 0.170 0.000 2.602 944 S HA 0.102 4.572 4.470 -0.001 0.000 0.240 944 S C 1.390 176.119 174.600 0.215 0.000 0.992 944 S CA 0.075 58.438 58.200 0.273 0.000 0.971 944 S CB -0.180 63.192 63.200 0.288 0.000 0.855 944 S HN 0.751 nan 8.310 nan 0.000 0.481 945 R N 0.800 121.390 120.500 0.150 0.000 2.159 945 R HA 0.051 4.391 4.340 -0.001 0.000 0.237 945 R C 1.501 177.864 176.300 0.105 0.000 1.131 945 R CA 1.183 57.381 56.100 0.163 0.000 0.982 945 R CB -0.663 29.749 30.300 0.187 0.000 0.868 945 R HN 0.300 nan 8.270 nan 0.000 0.453 946 M N 1.365 120.904 119.600 -0.102 0.000 2.549 946 M HA -0.031 4.449 4.480 -0.001 0.000 0.260 946 M C 0.524 176.668 176.300 -0.260 0.000 1.076 946 M CA 1.219 56.391 55.300 -0.213 0.000 1.090 946 M CB -0.514 31.837 32.600 -0.416 0.000 1.418 946 M HN 0.316 nan 8.290 nan 0.000 0.486 947 H N -1.240 117.951 119.070 0.201 0.000 2.475 947 H HA 0.416 4.972 4.556 -0.001 0.000 0.276 947 H C -0.070 175.270 175.328 0.020 0.000 1.126 947 H CA -0.074 55.990 56.048 0.027 0.000 1.023 947 H CB 0.490 30.144 29.762 -0.180 0.000 1.669 947 H HN 0.248 nan 8.280 nan 0.000 0.573 948 R N 0.499 121.222 120.500 0.371 0.000 2.628 948 R HA 0.556 4.896 4.340 -0.001 0.000 0.288 948 R C -0.773 175.936 176.300 0.681 0.000 0.980 948 R CA -0.625 55.757 56.100 0.471 0.000 0.891 948 R CB 1.921 32.478 30.300 0.429 0.000 1.188 948 R HN 0.320 nan 8.270 nan 0.000 0.450 949 G N 2.122 111.415 108.800 0.822 0.000 2.642 949 G HA2 0.632 4.591 3.960 -0.001 0.000 0.293 949 G HA3 0.632 4.591 3.960 -0.001 0.000 0.293 949 G C -2.097 173.240 174.900 0.728 0.000 1.341 949 G CA -0.433 45.125 45.100 0.765 0.000 0.916 949 G HN 0.406 nan 8.290 nan 0.000 0.474 950 F N 0.103 120.282 119.950 0.382 0.000 2.581 950 F HA 0.743 5.270 4.527 -0.001 0.000 0.311 950 F C 0.220 176.189 175.800 0.282 0.000 1.113 950 F CA -0.151 57.964 58.000 0.191 0.000 0.935 950 F CB 2.345 41.408 39.000 0.104 0.000 1.232 950 F HN 0.862 nan 8.300 nan 0.000 0.445 951 G N 1.437 110.143 108.800 -0.156 0.000 2.727 951 G HA2 0.726 4.686 3.960 -0.001 0.000 0.289 951 G HA3 0.726 4.686 3.960 -0.001 0.000 0.289 951 G C -1.238 173.650 174.900 -0.020 0.000 1.418 951 G CA -0.562 44.648 45.100 0.184 0.000 0.818 951 G HN 1.223 nan 8.290 nan 0.000 0.486 952 G N -1.777 107.120 108.800 0.161 0.000 2.355 952 G HA2 0.536 4.496 3.960 -0.001 0.000 0.296 952 G HA3 0.536 4.496 3.960 -0.001 0.000 0.296 952 G C -2.141 172.897 174.900 0.230 0.000 1.507 952 G CA -0.647 44.553 45.100 0.166 0.000 0.823 952 G HN 1.176 nan 8.290 nan 0.000 0.569 953 F N 1.881 121.840 119.950 0.015 0.000 2.444 953 F HA 0.733 5.259 4.527 -0.001 0.000 0.342 953 F C 0.779 176.558 175.800 -0.036 0.000 1.121 953 F CA 0.840 58.749 58.000 -0.151 0.000 0.997 953 F CB 1.289 39.893 39.000 -0.660 0.000 1.130 953 F HN 2.115 nan 8.300 nan 0.000 0.454 954 A N 5.754 128.335 122.820 -0.398 0.000 5.167 954 A HA -0.327 3.993 4.320 -0.001 0.000 0.301 954 A C 1.529 179.020 177.584 -0.155 0.000 2.015 954 A CA 1.418 53.211 52.037 -0.406 0.000 0.715 954 A CB -1.536 16.913 19.000 -0.919 0.000 1.256 954 A HN 0.687 nan 8.150 nan 0.000 0.360 955 M N 0.375 119.897 119.600 -0.130 0.000 2.267 955 M HA -0.092 4.388 4.480 -0.001 0.000 0.263 955 M C 2.226 178.502 176.300 -0.041 0.000 1.063 955 M CA 2.194 57.408 55.300 -0.144 0.000 1.090 955 M CB -2.077 30.452 32.600 -0.118 0.000 1.392 955 M HN 1.046 nan 8.290 nan 0.000 0.422 956 G N -0.640 108.224 108.800 0.107 0.000 2.484 956 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.218 956 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.218 956 G C 1.579 176.567 174.900 0.147 0.000 1.130 956 G CA 0.847 46.044 45.100 0.161 0.000 0.784 956 G HN 0.552 nan 8.290 nan 0.000 0.543 957 G N 0.841 109.703 108.800 0.104 0.000 2.402 957 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.216 957 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.216 957 G C 1.655 176.649 174.900 0.158 0.000 1.162 957 G CA 0.719 45.892 45.100 0.121 0.000 0.777 957 G HN 0.316 nan 8.290 nan 0.000 0.539 958 L N 1.338 122.632 121.223 0.119 0.000 2.012 958 L HA -0.109 4.230 4.340 -0.001 0.000 0.210 958 L C 2.625 179.634 176.870 0.232 0.000 1.073 958 L CA 2.671 57.594 54.840 0.139 0.000 0.748 958 L CB -1.383 40.492 42.059 -0.307 0.000 0.891 958 L HN 0.225 nan 8.230 nan 0.000 0.431 959 T N -0.127 114.493 114.554 0.110 0.000 2.699 959 T HA -0.191 4.159 4.350 -0.001 0.000 0.268 959 T C 1.799 176.578 174.700 0.132 0.000 1.036 959 T CA 2.111 64.302 62.100 0.152 0.000 1.147 959 T CB -0.427 68.553 68.868 0.185 0.000 0.862 959 T HN 0.462 nan 8.240 nan 0.000 0.446 960 T N 0.473 115.125 114.554 0.162 0.000 2.684 960 T HA -0.135 4.215 4.350 -0.001 0.000 0.267 960 T C 1.601 176.261 174.700 -0.067 0.000 1.036 960 T CA 1.383 63.544 62.100 0.101 0.000 1.148 960 T CB -0.495 68.451 68.868 0.130 0.000 0.863 960 T HN 0.587 nan 8.240 nan 0.000 0.436 961 W N -0.033 121.265 121.300 -0.004 0.000 2.358 961 W HA -0.031 4.628 4.660 -0.001 0.000 0.303 961 W C 2.049 178.287 176.519 -0.469 0.000 1.208 961 W CA 0.195 57.364 57.345 -0.294 0.000 1.274 961 W CB -0.533 28.765 29.460 -0.270 0.000 1.138 961 W HN 0.263 nan 8.180 nan 0.000 0.515 962 Y N -0.414 119.881 120.300 -0.009 0.000 2.293 962 Y HA -0.201 4.348 4.550 -0.001 0.000 0.291 962 Y C 2.345 178.070 175.900 -0.291 0.000 1.137 962 Y CA 1.209 59.237 58.100 -0.121 0.000 1.202 962 Y CB -0.953 37.551 38.460 0.074 0.000 0.990 962 Y HN -0.269 nan 8.280 nan 0.000 0.537 963 V N 0.039 119.896 119.914 -0.096 0.000 2.343 963 V HA -0.381 3.739 4.120 -0.001 0.000 0.247 963 V C 2.385 178.396 176.094 -0.138 0.000 1.051 963 V CA 2.109 64.305 62.300 -0.173 0.000 1.036 963 V CB -0.578 30.902 31.823 -0.571 0.000 0.654 963 V HN 0.480 nan 8.190 nan 0.000 0.451 964 M N 0.579 120.003 119.600 -0.293 0.000 2.080 964 M HA -0.167 4.313 4.480 -0.001 0.000 0.260 964 M C 2.128 178.133 176.300 -0.492 0.000 1.068 964 M CA 2.676 57.566 55.300 -0.682 0.000 1.109 964 M CB -0.138 31.781 32.600 -1.135 0.000 1.342 964 M HN 0.363 nan 8.290 nan 0.000 0.405 965 V N -1.886 117.722 119.914 -0.510 0.000 2.809 965 V HA -0.066 4.054 4.120 -0.001 0.000 0.256 965 V C 1.296 177.149 176.094 -0.402 0.000 1.080 965 V CA 1.673 63.684 62.300 -0.480 0.000 1.102 965 V CB -1.035 30.439 31.823 -0.581 0.000 0.705 965 V HN 0.518 nan 8.190 nan 0.000 0.475 966 N N -0.676 117.767 118.700 -0.428 0.000 2.205 966 N HA 0.183 4.922 4.740 -0.001 0.000 0.201 966 N C 0.454 175.834 175.510 -0.217 0.000 1.128 966 N CA 0.909 53.716 53.050 -0.404 0.000 0.867 966 N CB 0.824 38.801 38.487 -0.849 0.000 0.996 966 N HN 0.569 nan 8.380 nan 0.000 0.503 967 C N 0.545 119.774 119.300 -0.118 0.000 3.245 967 C HA 0.359 4.819 4.460 -0.001 0.000 0.254 967 C C 1.987 177.055 174.990 0.130 0.000 1.931 967 C CA -0.585 58.440 59.018 0.011 0.000 1.726 967 C CB -1.085 26.785 27.740 0.216 0.000 3.348 967 C HN 0.300 nan 8.230 nan 0.000 0.458 968 L N 1.970 123.221 121.223 0.046 0.000 2.187 968 L HA -0.160 4.179 4.340 -0.001 0.000 0.213 968 L C 2.487 179.446 176.870 0.147 0.000 1.100 968 L CA 1.928 56.845 54.840 0.129 0.000 0.765 968 L CB -0.168 41.870 42.059 -0.035 0.000 0.904 968 L HN 0.533 nan 8.230 nan 0.000 0.437 969 D N -1.314 119.124 120.400 0.062 0.000 2.218 969 D HA -0.257 4.383 4.640 -0.001 0.000 0.204 969 D C 1.603 178.096 176.300 0.322 0.000 0.976 969 D CA 1.514 55.577 54.000 0.105 0.000 0.853 969 D CB -0.251 40.536 40.800 -0.021 0.000 0.939 969 D HN 0.306 nan 8.370 nan 0.000 0.481 970 Y N -0.036 120.341 120.300 0.129 0.000 2.462 970 Y HA 0.357 4.907 4.550 -0.001 0.000 0.253 970 Y C 0.555 176.577 175.900 0.204 0.000 1.095 970 Y CA -0.711 57.472 58.100 0.138 0.000 1.283 970 Y CB 0.874 39.390 38.460 0.093 0.000 1.138 970 Y HN -0.198 nan 8.280 nan 0.000 0.522 971 V N -0.382 119.773 119.914 0.401 0.000 2.686 971 V HA 0.630 4.750 4.120 -0.001 0.000 0.306 971 V C 0.371 176.565 176.094 0.165 0.000 1.065 971 V CA -0.352 62.127 62.300 0.299 0.000 0.894 971 V CB 1.524 33.544 31.823 0.327 0.000 1.004 971 V HN 0.046 nan 8.190 nan 0.000 0.424 972 A N 3.237 126.095 122.820 0.064 0.000 2.108 972 A HA 0.410 4.730 4.320 -0.001 0.000 0.206 972 A C 0.192 177.595 177.584 -0.301 0.000 1.212 972 A CA 0.615 52.658 52.037 0.010 0.000 0.843 972 A CB 0.246 19.278 19.000 0.053 0.000 0.902 972 A HN 0.666 nan 8.150 nan 0.000 0.477 973 Y N -1.050 118.979 120.300 -0.451 0.000 2.364 973 Y HA 0.625 5.175 4.550 -0.001 0.000 0.340 973 Y C -0.939 174.518 175.900 -0.738 0.000 0.975 973 Y CA -1.013 56.700 58.100 -0.646 0.000 1.089 973 Y CB 1.385 39.161 38.460 -1.140 0.000 1.192 973 Y HN 0.132 nan 8.280 nan 0.000 0.454 974 F N 3.494 123.561 119.950 0.195 0.000 2.547 974 F HA 0.508 5.035 4.527 -0.001 0.000 0.316 974 F C -0.104 175.995 175.800 0.498 0.000 1.121 974 F CA -0.932 57.270 58.000 0.338 0.000 0.911 974 F CB 1.956 41.037 39.000 0.134 0.000 1.179 974 F HN 0.315 nan 8.300 nan 0.000 0.443 975 M N 6.262 126.271 119.600 0.683 0.000 2.488 975 M HA 0.336 4.816 4.480 -0.001 0.000 0.204 975 M C -2.868 173.634 176.300 0.336 0.000 0.969 975 M CA -1.813 53.835 55.300 0.580 0.000 0.720 975 M CB 0.930 33.880 32.600 0.583 0.000 1.427 975 M HN 0.123 nan 8.290 nan 0.000 0.427 976 P HA 0.228 nan 4.420 nan 0.000 0.276 976 P C -1.341 176.082 177.300 0.206 0.000 1.253 976 P CA 0.042 63.119 63.100 -0.039 0.000 0.766 976 P CB 0.618 31.911 31.700 -0.680 0.000 0.845 977 L N 2.745 124.123 121.223 0.258 0.000 2.319 977 L HA 0.269 4.609 4.340 -0.001 0.000 0.281 977 L C 0.586 177.689 176.870 0.388 0.000 1.005 977 L CA -0.661 54.386 54.840 0.345 0.000 0.828 977 L CB 1.070 43.321 42.059 0.320 0.000 1.227 977 L HN 0.348 nan 8.230 nan 0.000 0.415 978 S N 1.793 117.740 115.700 0.411 0.000 3.631 978 S HA -0.141 4.329 4.470 -0.001 0.000 0.366 978 S C 0.228 175.040 174.600 0.353 0.000 0.993 978 S CA 0.705 59.158 58.200 0.421 0.000 1.167 978 S CB -1.046 62.447 63.200 0.488 0.000 0.909 978 S HN 1.079 nan 8.310 nan 0.000 0.478 979 G N 0.729 109.752 108.800 0.372 0.000 2.759 979 G HA2 0.562 4.521 3.960 -0.001 0.000 0.297 979 G HA3 0.562 4.521 3.960 -0.001 0.000 0.297 979 G C -1.254 173.969 174.900 0.538 0.000 1.434 979 G CA -0.445 44.863 45.100 0.347 0.000 0.980 979 G HN 0.272 nan 8.290 nan 0.000 0.531 980 D N -0.292 120.360 120.400 0.419 0.000 2.385 980 D HA 0.349 4.989 4.640 -0.001 0.000 0.254 980 D C -1.010 175.363 176.300 0.123 0.000 1.053 980 D CA -0.861 53.307 54.000 0.279 0.000 0.992 980 D CB 1.930 42.872 40.800 0.236 0.000 1.145 980 D HN 0.200 nan 8.370 nan 0.000 0.523 981 Y N 0.752 120.754 120.300 -0.496 0.000 2.452 981 Y HA 0.249 4.799 4.550 -0.001 0.000 0.348 981 Y C -0.928 175.062 175.900 0.150 0.000 0.985 981 Y CA -1.709 56.183 58.100 -0.347 0.000 1.214 981 Y CB 0.303 38.291 38.460 -0.787 0.000 1.136 981 Y HN 0.268 nan 8.280 nan 0.000 0.523 982 W N 8.215 129.529 121.300 0.023 0.000 1.864 982 W HA 0.231 4.891 4.660 -0.001 0.000 0.425 982 W C -1.147 175.292 176.519 -0.133 0.000 0.791 982 W CA -1.178 56.136 57.345 -0.052 0.000 1.650 982 W CB -1.153 28.359 29.460 0.087 0.000 1.791 982 W HN 0.545 nan 8.180 nan 0.000 0.266 983 Y N 1.456 121.423 120.300 -0.554 0.000 2.379 983 Y HA 0.552 5.101 4.550 -0.001 0.000 0.342 983 Y C 0.176 175.792 175.900 -0.473 0.000 1.126 983 Y CA -0.207 57.540 58.100 -0.589 0.000 1.310 983 Y CB 0.791 38.631 38.460 -1.034 0.000 1.115 983 Y HN 0.405 nan 8.280 nan 0.000 0.505 984 G N 3.406 111.846 108.800 -0.600 0.000 2.335 984 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.592 984 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.592 984 G C -0.699 174.025 174.900 -0.294 0.000 1.442 984 G CA -0.826 43.995 45.100 -0.465 0.000 0.976 984 G HN 0.409 nan 8.290 nan 0.000 0.652 985 N N -0.449 118.107 118.700 -0.239 0.000 2.336 985 N HA 0.196 4.936 4.740 -0.001 0.000 0.189 985 N C 0.815 176.237 175.510 -0.148 0.000 1.113 985 N CA 1.001 53.942 53.050 -0.181 0.000 0.858 985 N CB 0.625 39.018 38.487 -0.157 0.000 0.970 985 N HN 1.127 nan 8.380 nan 0.000 0.471 986 S N -1.532 114.081 115.700 -0.145 0.000 2.596 986 S HA 0.477 4.947 4.470 -0.001 0.000 0.270 986 S C -2.594 171.938 174.600 -0.113 0.000 1.155 986 S CA -1.051 57.080 58.200 -0.114 0.000 0.827 986 S CB 2.500 65.644 63.200 -0.094 0.000 1.130 986 S HN -0.321 nan 8.310 nan 0.000 0.467 987 P HA -0.047 nan 4.420 nan 0.000 0.218 987 P C 1.143 178.395 177.300 -0.079 0.000 1.149 987 P CA 1.272 64.319 63.100 -0.089 0.000 0.817 987 P CB 0.018 31.675 31.700 -0.072 0.000 0.785 988 Q N -0.408 119.352 119.800 -0.067 0.000 2.084 988 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 988 Q C 1.792 177.757 176.000 -0.059 0.000 0.978 988 Q CA 1.539 57.310 55.803 -0.053 0.000 0.844 988 Q CB -1.124 27.587 28.738 -0.045 0.000 0.898 988 Q HN 0.267 nan 8.270 nan 0.000 0.426 989 D N 0.298 120.648 120.400 -0.082 0.000 2.123 989 D HA -0.139 4.501 4.640 -0.001 0.000 0.196 989 D C 1.551 177.817 176.300 -0.057 0.000 0.992 989 D CA 1.162 55.108 54.000 -0.091 0.000 0.833 989 D CB -0.059 40.643 40.800 -0.163 0.000 0.954 989 D HN 0.244 nan 8.370 nan 0.000 0.455 990 K N 0.604 120.955 120.400 -0.082 0.000 2.002 990 K HA -0.051 4.269 4.320 -0.001 0.000 0.209 990 K C 2.196 178.817 176.600 0.035 0.000 1.048 990 K CA 1.285 57.557 56.287 -0.024 0.000 0.930 990 K CB -0.183 32.259 32.500 -0.097 0.000 0.714 990 K HN 0.044 nan 8.250 nan 0.000 0.438 991 A N 2.101 124.896 122.820 -0.042 0.000 1.902 991 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 991 A C 1.819 179.367 177.584 -0.059 0.000 1.181 991 A CA 1.750 53.754 52.037 -0.055 0.000 0.623 991 A CB -0.537 18.437 19.000 -0.043 0.000 0.818 991 A HN 0.240 nan 8.150 nan 0.000 0.443 992 N N -0.057 118.616 118.700 -0.045 0.000 2.223 992 N HA -0.116 4.624 4.740 -0.001 0.000 0.185 992 N C 1.993 177.470 175.510 -0.056 0.000 1.016 992 N CA 1.460 54.474 53.050 -0.060 0.000 0.863 992 N CB -0.479 37.987 38.487 -0.035 0.000 0.983 992 N HN 0.514 nan 8.380 nan 0.000 0.429 993 S N 0.660 116.374 115.700 0.024 0.000 2.368 993 S HA 0.030 4.500 4.470 -0.001 0.000 0.224 993 S C 1.981 176.529 174.600 -0.087 0.000 1.029 993 S CA 0.525 58.757 58.200 0.054 0.000 0.988 993 S CB -0.184 63.187 63.200 0.285 0.000 0.838 993 S HN 0.215 nan 8.310 nan 0.000 0.462 994 I N 1.718 122.222 120.570 -0.109 0.000 2.226 994 I HA -0.151 4.019 4.170 -0.001 0.000 0.245 994 I C 2.878 178.802 176.117 -0.321 0.000 1.100 994 I CA 1.129 62.288 61.300 -0.236 0.000 1.374 994 I CB -0.577 37.314 38.000 -0.180 0.000 1.057 994 I HN 0.405 nan 8.210 nan 0.000 0.413 995 A N 0.537 123.135 122.820 -0.369 0.000 1.908 995 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 995 A C 2.201 179.534 177.584 -0.420 0.000 1.181 995 A CA 1.844 53.466 52.037 -0.693 0.000 0.627 995 A CB -0.622 17.929 19.000 -0.748 0.000 0.818 995 A HN 0.461 nan 8.150 nan 0.000 0.445 996 E N -0.324 119.730 120.200 -0.244 0.000 2.110 996 E HA -0.083 4.267 4.350 -0.001 0.000 0.193 996 E C 2.290 178.789 176.600 -0.169 0.000 0.988 996 E CA 0.880 57.189 56.400 -0.152 0.000 0.804 996 E CB -0.282 29.360 29.700 -0.098 0.000 0.745 996 E HN 0.632 nan 8.360 nan 0.000 0.458 997 A N 1.136 123.824 122.820 -0.221 0.000 1.902 997 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 997 A C 2.168 179.602 177.584 -0.250 0.000 1.181 997 A CA 1.032 52.927 52.037 -0.237 0.000 0.623 997 A CB -0.540 18.282 19.000 -0.296 0.000 0.818 997 A HN 0.129 nan 8.150 nan 0.000 0.443 998 I N 0.136 120.509 120.570 -0.327 0.000 2.179 998 I HA -0.321 3.849 4.170 -0.001 0.000 0.242 998 I C 2.286 178.309 176.117 -0.157 0.000 1.088 998 I CA 1.727 62.818 61.300 -0.348 0.000 1.357 998 I CB -0.614 37.081 38.000 -0.508 0.000 1.051 998 I HN 0.456 nan 8.210 nan 0.000 0.409 999 N N 0.334 118.978 118.700 -0.094 0.000 2.069 999 N HA -0.192 4.547 4.740 -0.001 0.000 0.191 999 N C 1.953 177.432 175.510 -0.052 0.000 1.031 999 N CA 0.929 53.960 53.050 -0.031 0.000 0.852 999 N CB -0.096 38.388 38.487 -0.004 0.000 1.018 999 N HN 0.234 nan 8.380 nan 0.000 0.423 1000 R N 0.877 121.331 120.500 -0.076 0.000 2.120 1000 R HA -0.069 4.271 4.340 -0.001 0.000 0.234 1000 R C 2.469 178.731 176.300 -0.062 0.000 1.123 1000 R CA 1.220 57.280 56.100 -0.068 0.000 0.975 1000 R CB -0.763 29.487 30.300 -0.083 0.000 0.866 1000 R HN 0.384 nan 8.270 nan 0.000 0.446 1001 S N -0.807 114.846 115.700 -0.079 0.000 2.447 1001 S HA -0.032 4.438 4.470 -0.001 0.000 0.233 1001 S C 1.616 176.201 174.600 -0.025 0.000 1.006 1001 S CA 1.125 59.291 58.200 -0.058 0.000 0.957 1001 S CB -0.049 63.104 63.200 -0.078 0.000 0.773 1001 S HN 0.501 nan 8.310 nan 0.000 0.507 1002 G N 0.824 109.609 108.800 -0.025 0.000 2.189 1002 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.267 1002 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.267 1002 G C 0.041 174.947 174.900 0.010 0.000 0.975 1002 G CA 0.518 45.614 45.100 -0.007 0.000 0.644 1002 G HN 0.588 nan 8.290 nan 0.000 0.537 1003 L N 1.548 122.788 121.223 0.027 0.000 2.467 1003 L HA 0.462 4.802 4.340 -0.001 0.000 0.270 1003 L C 1.544 178.464 176.870 0.083 0.000 1.205 1003 L CA 0.193 55.077 54.840 0.073 0.000 0.828 1003 L CB 0.915 43.064 42.059 0.151 0.000 1.101 1003 L HN 0.449 nan 8.230 nan 0.000 0.479 1004 S N 1.216 116.930 115.700 0.023 0.000 2.645 1004 S HA 0.188 4.657 4.470 -0.001 0.000 0.266 1004 S C 0.699 175.187 174.600 -0.187 0.000 1.258 1004 S CA -0.684 57.487 58.200 -0.049 0.000 0.990 1004 S CB 1.004 64.160 63.200 -0.073 0.000 0.967 1004 S HN 0.597 nan 8.310 nan 0.000 0.556 1005 K N 0.167 120.394 120.400 -0.288 0.000 2.442 1005 K HA 0.050 4.370 4.320 -0.001 0.000 0.198 1005 K C 1.286 177.424 176.600 -0.769 0.000 1.044 1005 K CA 0.595 56.511 56.287 -0.619 0.000 0.948 1005 K CB -0.068 32.223 32.500 -0.349 0.000 0.762 1005 K HN 0.364 nan 8.250 nan 0.000 0.472 1006 R N 0.739 120.959 120.500 -0.466 0.000 2.334 1006 R HA 0.067 4.406 4.340 -0.001 0.000 0.220 1006 R C 0.321 176.433 176.300 -0.313 0.000 0.917 1006 R CA 0.430 56.336 56.100 -0.324 0.000 1.073 1006 R CB 0.217 30.470 30.300 -0.079 0.000 1.056 1006 R HN 0.334 nan 8.270 nan 0.000 0.506 1007 E N -0.310 119.583 120.200 -0.511 0.000 2.630 1007 E HA 0.097 4.447 4.350 -0.001 0.000 0.218 1007 E C -0.905 175.544 176.600 -0.251 0.000 0.977 1007 E CA -0.131 56.136 56.400 -0.221 0.000 1.038 1007 E CB 0.695 30.369 29.700 -0.044 0.000 1.051 1007 E HN 0.193 nan 8.360 nan 0.000 0.487 1008 Y N -2.030 117.878 120.300 -0.654 0.000 2.544 1008 Y HA 0.663 5.212 4.550 -0.001 0.000 0.342 1008 Y C -1.297 173.987 175.900 -1.026 0.000 1.062 1008 Y CA -1.817 55.986 58.100 -0.495 0.000 1.023 1008 Y CB 0.853 39.224 38.460 -0.149 0.000 1.308 1008 Y HN -0.265 nan 8.280 nan 0.000 0.457 1009 F N 1.374 121.229 119.950 -0.160 0.000 2.588 1009 F HA 0.663 5.189 4.527 -0.001 0.000 0.314 1009 F C -1.177 174.662 175.800 0.064 0.000 1.134 1009 F CA -1.181 56.598 58.000 -0.368 0.000 0.961 1009 F CB 2.494 40.877 39.000 -1.028 0.000 1.239 1009 F HN 0.433 nan 8.300 nan 0.000 0.448 1010 V N 3.633 123.782 119.914 0.392 0.000 2.407 1010 V HA 0.366 4.485 4.120 -0.001 0.000 0.291 1010 V C -1.310 175.249 176.094 0.775 0.000 1.018 1010 V CA -0.687 61.952 62.300 0.565 0.000 0.842 1010 V CB 1.818 33.888 31.823 0.412 0.000 0.996 1010 V HN 0.560 nan 8.190 nan 0.000 0.426 1011 F N 5.106 125.476 119.950 0.700 0.000 2.359 1011 F HA 0.795 5.322 4.527 -0.001 0.000 0.369 1011 F C 0.429 176.512 175.800 0.473 0.000 1.084 1011 F CA -0.956 57.452 58.000 0.680 0.000 1.096 1011 F CB 0.786 40.270 39.000 0.807 0.000 1.335 1011 F HN 0.567 nan 8.300 nan 0.000 0.457 1012 A N 3.794 126.991 122.820 0.628 0.000 2.293 1012 A HA 0.939 5.259 4.320 -0.001 0.000 0.302 1012 A C -0.789 177.145 177.584 0.583 0.000 1.119 1012 A CA 0.109 52.474 52.037 0.546 0.000 0.823 1012 A CB 0.684 19.968 19.000 0.474 0.000 1.097 1012 A HN 1.182 nan 8.150 nan 0.000 0.491 1013 A N 0.228 123.322 122.820 0.456 0.000 2.594 1013 A HA 0.850 5.169 4.320 -0.001 0.000 0.295 1013 A C -0.402 177.211 177.584 0.048 0.000 1.071 1013 A CA 0.189 52.299 52.037 0.123 0.000 0.685 1013 A CB 1.491 20.470 19.000 -0.035 0.000 1.285 1013 A HN 1.666 nan 8.150 nan 0.000 0.405 1014 T N -0.811 113.535 114.554 -0.347 0.000 2.661 1014 T HA 0.684 5.033 4.350 -0.001 0.000 0.305 1014 T C -0.178 174.245 174.700 -0.462 0.000 1.441 1014 T CA 0.249 62.243 62.100 -0.177 0.000 0.999 1014 T CB 1.296 70.234 68.868 0.117 0.000 1.650 1014 T HN 1.865 nan 8.240 nan 0.000 0.489 1015 G N 0.425 109.136 108.800 -0.148 0.000 2.441 1015 G HA2 0.484 4.444 3.960 -0.001 0.000 0.334 1015 G HA3 0.484 4.444 3.960 -0.001 0.000 0.334 1015 G C 1.095 175.857 174.900 -0.230 0.000 1.161 1015 G CA 0.262 45.231 45.100 -0.218 0.000 0.935 1015 G HN 0.966 nan 8.290 nan 0.000 0.488 1016 S N -0.355 115.214 115.700 -0.218 0.000 2.481 1016 S HA -0.015 4.455 4.470 -0.001 0.000 0.231 1016 S C 0.931 175.610 174.600 0.132 0.000 0.996 1016 S CA 0.957 59.160 58.200 0.005 0.000 0.942 1016 S CB 0.129 63.333 63.200 0.006 0.000 0.768 1016 S HN 0.485 nan 8.310 nan 0.000 0.520 1017 E N 1.333 121.560 120.200 0.045 0.000 2.499 1017 E HA 0.235 4.585 4.350 -0.001 0.000 0.199 1017 E C -0.728 175.952 176.600 0.133 0.000 1.016 1017 E CA -0.064 56.383 56.400 0.078 0.000 0.933 1017 E CB 0.134 29.851 29.700 0.028 0.000 1.050 1017 E HN 0.529 nan 8.360 nan 0.000 0.462 1018 D N 1.155 121.664 120.400 0.181 0.000 2.232 1018 D HA 0.113 4.753 4.640 -0.001 0.000 0.242 1018 D C 1.014 177.480 176.300 0.275 0.000 1.093 1018 D CA -0.360 53.803 54.000 0.271 0.000 0.845 1018 D CB 1.252 42.234 40.800 0.303 0.000 1.124 1018 D HN 0.046 nan 8.370 nan 0.000 0.467 1019 I N 3.490 124.185 120.570 0.208 0.000 2.700 1019 I HA -0.226 3.943 4.170 -0.001 0.000 0.261 1019 I C 1.865 178.098 176.117 0.194 0.000 1.219 1019 I CA 0.868 62.255 61.300 0.145 0.000 1.463 1019 I CB 0.257 38.284 38.000 0.045 0.000 1.092 1019 I HN 0.479 nan 8.210 nan 0.000 0.452 1020 A N 0.144 123.132 122.820 0.279 0.000 2.070 1020 A HA -0.275 4.045 4.320 -0.001 0.000 0.220 1020 A C 2.137 179.948 177.584 0.379 0.000 1.159 1020 A CA 1.130 53.363 52.037 0.327 0.000 0.656 1020 A CB -0.896 18.349 19.000 0.408 0.000 0.800 1020 A HN 0.626 nan 8.150 nan 0.000 0.453 1021 Y N 0.810 121.243 120.300 0.222 0.000 2.207 1021 Y HA -0.179 4.371 4.550 -0.001 0.000 0.287 1021 Y C 2.643 178.645 175.900 0.169 0.000 1.156 1021 Y CA 0.699 58.935 58.100 0.227 0.000 1.182 1021 Y CB -1.003 37.552 38.460 0.158 0.000 0.979 1021 Y HN 0.351 nan 8.280 nan 0.000 0.521 1022 A N 0.416 123.341 122.820 0.176 0.000 1.940 1022 A HA -0.245 4.074 4.320 -0.001 0.000 0.219 1022 A C 1.892 179.508 177.584 0.053 0.000 1.176 1022 A CA 2.018 54.072 52.037 0.027 0.000 0.631 1022 A CB -0.623 18.386 19.000 0.016 0.000 0.814 1022 A HN 0.616 nan 8.150 nan 0.000 0.446 1023 N N -0.702 118.071 118.700 0.121 0.000 2.336 1023 N HA 0.071 4.810 4.740 -0.001 0.000 0.177 1023 N C 1.596 177.171 175.510 0.108 0.000 1.018 1023 N CA 1.264 54.376 53.050 0.103 0.000 0.878 1023 N CB -0.456 38.127 38.487 0.161 0.000 0.997 1023 N HN 0.451 nan 8.380 nan 0.000 0.433 1024 M N 0.433 120.146 119.600 0.189 0.000 2.132 1024 M HA -0.058 4.421 4.480 -0.001 0.000 0.263 1024 M C 1.744 178.038 176.300 -0.009 0.000 1.065 1024 M CA 1.175 56.546 55.300 0.119 0.000 1.122 1024 M CB -0.358 32.379 32.600 0.229 0.000 1.365 1024 M HN 0.112 nan 8.290 nan 0.000 0.411 1025 N N 0.294 119.092 118.700 0.163 0.000 2.069 1025 N HA -0.120 4.620 4.740 -0.001 0.000 0.191 1025 N C -1.081 174.433 175.510 0.007 0.000 1.031 1025 N CA 1.721 54.862 53.050 0.152 0.000 0.852 1025 N CB -0.964 37.654 38.487 0.219 0.000 1.018 1025 N HN 0.070 nan 8.380 nan 0.000 0.423 1026 P HA -0.155 nan 4.420 nan 0.000 0.216 1026 P C 1.122 178.388 177.300 -0.056 0.000 1.150 1026 P CA 1.190 64.268 63.100 -0.036 0.000 0.837 1026 P CB -0.071 31.604 31.700 -0.042 0.000 0.786 1027 Q N -0.515 119.236 119.800 -0.082 0.000 2.079 1027 Q HA -0.143 4.196 4.340 -0.001 0.000 0.200 1027 Q C 1.938 177.875 176.000 -0.105 0.000 0.974 1027 Q CA 1.341 57.068 55.803 -0.127 0.000 0.840 1027 Q CB -0.365 28.249 28.738 -0.206 0.000 0.898 1027 Q HN 0.076 nan 8.270 nan 0.000 0.430 1028 I N 1.455 121.955 120.570 -0.117 0.000 2.208 1028 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 1028 I C 2.241 178.387 176.117 0.050 0.000 1.097 1028 I CA 1.357 62.642 61.300 -0.025 0.000 1.363 1028 I CB -1.225 36.565 38.000 -0.350 0.000 1.051 1028 I HN 0.310 nan 8.210 nan 0.000 0.413 1029 E N 0.927 121.119 120.200 -0.013 0.000 2.077 1029 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 1029 E C 2.322 178.937 176.600 0.025 0.000 0.989 1029 E CA 1.471 57.869 56.400 -0.003 0.000 0.800 1029 E CB -0.220 29.469 29.700 -0.017 0.000 0.746 1029 E HN 0.471 nan 8.360 nan 0.000 0.452 1030 A N 0.840 123.663 122.820 0.006 0.000 1.933 1030 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 1030 A C 2.276 179.885 177.584 0.042 0.000 1.175 1030 A CA 1.535 53.577 52.037 0.009 0.000 0.628 1030 A CB -0.475 18.510 19.000 -0.026 0.000 0.814 1030 A HN 0.171 nan 8.150 nan 0.000 0.444 1031 M N -0.835 118.787 119.600 0.037 0.000 2.175 1031 M HA -0.137 4.342 4.480 -0.001 0.000 0.264 1031 M C 2.056 178.483 176.300 0.212 0.000 1.063 1031 M CA 1.557 56.871 55.300 0.024 0.000 1.119 1031 M CB -0.296 32.116 32.600 -0.313 0.000 1.377 1031 M HN 0.293 nan 8.290 nan 0.000 0.415 1032 K N 0.446 121.035 120.400 0.315 0.000 2.103 1032 K HA -0.122 4.198 4.320 -0.001 0.000 0.207 1032 K C 1.932 178.678 176.600 0.244 0.000 1.048 1032 K CA 1.482 57.980 56.287 0.351 0.000 0.930 1032 K CB -0.265 32.327 32.500 0.153 0.000 0.716 1032 K HN 0.320 nan 8.250 nan 0.000 0.444 1033 A N 0.950 123.868 122.820 0.163 0.000 2.168 1033 A HA 0.019 4.339 4.320 -0.001 0.000 0.215 1033 A C 0.823 178.497 177.584 0.149 0.000 1.152 1033 A CA 0.423 52.535 52.037 0.124 0.000 0.716 1033 A CB -0.303 18.743 19.000 0.075 0.000 0.794 1033 A HN 0.112 nan 8.150 nan 0.000 0.465 1034 L N 0.374 121.723 121.223 0.209 0.000 2.397 1034 L HA 0.167 4.507 4.340 -0.001 0.000 0.271 1034 L C -1.037 175.977 176.870 0.240 0.000 1.148 1034 L CA -1.610 53.381 54.840 0.251 0.000 0.825 1034 L CB 0.662 42.909 42.059 0.314 0.000 1.117 1034 L HN 0.107 nan 8.230 nan 0.000 0.456 1035 P HA -0.123 nan 4.420 nan 0.000 0.230 1035 P C 0.794 178.037 177.300 -0.094 0.000 1.158 1035 P CA 1.222 64.323 63.100 0.002 0.000 0.769 1035 P CB 0.070 31.703 31.700 -0.112 0.000 0.807 1036 H N -1.310 117.686 119.070 -0.123 0.000 2.524 1036 H HA 0.124 4.679 4.556 -0.001 0.000 0.282 1036 H C 0.213 175.238 175.328 -0.505 0.000 1.016 1036 H CA 0.656 56.503 56.048 -0.335 0.000 1.270 1036 H CB -0.594 28.823 29.762 -0.575 0.000 1.394 1036 H HN 0.150 nan 8.280 nan 0.000 0.568 1037 F N 0.556 120.605 119.950 0.165 0.000 2.507 1037 F HA 0.300 4.826 4.527 -0.001 0.000 0.325 1037 F C -0.558 175.367 175.800 0.207 0.000 1.116 1037 F CA -1.368 56.721 58.000 0.148 0.000 0.930 1037 F CB 1.614 40.649 39.000 0.058 0.000 1.146 1037 F HN -0.152 nan 8.300 nan 0.000 0.447 1038 D N 2.438 123.066 120.400 0.379 0.000 2.414 1038 D HA 0.091 4.730 4.640 -0.001 0.000 0.232 1038 D C -1.030 175.517 176.300 0.413 0.000 1.070 1038 D CA -0.265 53.922 54.000 0.312 0.000 0.839 1038 D CB 0.922 41.822 40.800 0.167 0.000 1.079 1038 D HN 0.400 nan 8.370 nan 0.000 0.521 1039 Y N 2.505 122.999 120.300 0.323 0.000 2.480 1039 Y HA 0.366 4.915 4.550 -0.001 0.000 0.341 1039 Y C 0.179 176.219 175.900 0.233 0.000 1.031 1039 Y CA 0.552 58.824 58.100 0.286 0.000 1.295 1039 Y CB 0.600 39.171 38.460 0.185 0.000 1.162 1039 Y HN 0.276 nan 8.280 nan 0.000 0.523 1040 T N 2.329 116.786 114.554 -0.162 0.000 3.094 1040 T HA 0.118 4.468 4.350 -0.001 0.000 0.373 1040 T C 0.240 174.813 174.700 -0.212 0.000 1.806 1040 T CA -0.151 61.883 62.100 -0.110 0.000 1.107 1040 T CB -0.131 68.758 68.868 0.035 0.000 1.632 1040 T HN 0.552 nan 8.240 nan 0.000 0.488 1041 S N 1.445 116.780 115.700 -0.609 0.000 2.562 1041 S HA 0.136 4.606 4.470 -0.001 0.000 0.221 1041 S C 0.516 174.843 174.600 -0.455 0.000 0.975 1041 S CA 0.252 57.918 58.200 -0.891 0.000 0.918 1041 S CB -0.082 62.206 63.200 -1.521 0.000 0.772 1041 S HN 0.699 nan 8.310 nan 0.000 0.531 1042 D N 1.342 121.611 120.400 -0.219 0.000 2.435 1042 D HA 0.151 4.790 4.640 -0.001 0.000 0.230 1042 D C -0.203 175.955 176.300 -0.237 0.000 1.215 1042 D CA -0.815 53.029 54.000 -0.260 0.000 0.947 1042 D CB -0.285 40.444 40.800 -0.119 0.000 1.048 1042 D HN 0.093 nan 8.370 nan 0.000 0.512 1043 F N 1.297 120.870 119.950 -0.629 0.000 2.771 1043 F HA -0.063 4.463 4.527 -0.001 0.000 0.299 1043 F C 2.505 178.162 175.800 -0.239 0.000 1.177 1043 F CA 0.243 58.102 58.000 -0.235 0.000 1.450 1043 F CB -0.925 38.083 39.000 0.014 0.000 1.114 1043 F HN 0.354 nan 8.300 nan 0.000 0.587 1044 S N -0.908 114.585 115.700 -0.345 0.000 2.527 1044 S HA -0.020 4.449 4.470 -0.001 0.000 0.222 1044 S C 1.447 176.081 174.600 0.058 0.000 0.985 1044 S CA 0.441 58.644 58.200 0.004 0.000 0.921 1044 S CB -0.125 63.139 63.200 0.107 0.000 0.772 1044 S HN 0.408 nan 8.310 nan 0.000 0.529 1045 K N -0.050 120.376 120.400 0.043 0.000 2.491 1045 K HA 0.392 4.711 4.320 -0.001 0.000 0.211 1045 K C 0.749 177.411 176.600 0.104 0.000 1.210 1045 K CA 0.293 56.621 56.287 0.068 0.000 1.003 1045 K CB 1.472 34.001 32.500 0.047 0.000 1.009 1045 K HN 0.395 nan 8.250 nan 0.000 0.577 1046 G N 1.277 110.181 108.800 0.174 0.000 2.650 1046 G HA2 0.148 4.108 3.960 -0.001 0.000 0.310 1046 G HA3 0.148 4.108 3.960 -0.001 0.000 0.310 1046 G C -1.244 173.817 174.900 0.268 0.000 1.270 1046 G CA -0.436 44.777 45.100 0.190 0.000 0.810 1046 G HN 0.094 nan 8.290 nan 0.000 0.493 1047 N N -1.677 117.155 118.700 0.220 0.000 2.162 1047 N HA 0.288 5.028 4.740 -0.001 0.000 0.232 1047 N C -0.964 174.702 175.510 0.260 0.000 1.361 1047 N CA -0.230 52.802 53.050 -0.030 0.000 0.786 1047 N CB 0.768 38.935 38.487 -0.534 0.000 1.290 1047 N HN 0.412 nan 8.380 nan 0.000 0.505 1048 F N 1.149 121.277 119.950 0.296 0.000 2.605 1048 F HA 0.644 5.170 4.527 -0.001 0.000 0.320 1048 F C -2.130 173.710 175.800 0.067 0.000 1.159 1048 F CA -1.385 56.767 58.000 0.253 0.000 0.999 1048 F CB 1.147 40.296 39.000 0.249 0.000 1.258 1048 F HN 0.001 nan 8.300 nan 0.000 0.464 1049 Y N 6.015 126.103 120.300 -0.354 0.000 2.581 1049 Y HA 0.621 5.171 4.550 -0.001 0.000 0.337 1049 Y C -2.301 173.348 175.900 -0.418 0.000 1.108 1049 Y CA -1.710 55.901 58.100 -0.815 0.000 1.033 1049 Y CB 1.734 39.651 38.460 -0.906 0.000 1.318 1049 Y HN 0.452 nan 8.280 nan 0.000 0.459 1050 F N 6.951 126.306 119.950 -0.991 0.000 2.610 1050 F HA 0.475 5.001 4.527 -0.001 0.000 0.355 1050 F C -1.989 173.387 175.800 -0.707 0.000 1.140 1050 F CA -1.374 56.293 58.000 -0.555 0.000 1.037 1050 F CB 0.779 39.602 39.000 -0.295 0.000 1.287 1050 F HN 0.478 nan 8.300 nan 0.000 0.457 1051 L N 7.031 127.942 121.223 -0.520 0.000 2.281 1051 L HA 0.660 5.000 4.340 -0.001 0.000 0.285 1051 L C -1.286 175.153 176.870 -0.718 0.000 1.074 1051 L CA -0.328 54.251 54.840 -0.436 0.000 0.817 1051 L CB 0.834 42.935 42.059 0.071 0.000 1.168 1051 L HN 0.389 nan 8.230 nan 0.000 0.434 1052 V N 5.541 125.025 119.914 -0.717 0.000 2.378 1052 V HA 0.535 4.655 4.120 -0.001 0.000 0.288 1052 V C 0.344 176.125 176.094 -0.522 0.000 1.016 1052 V CA -0.572 61.248 62.300 -0.801 0.000 0.840 1052 V CB 1.320 32.593 31.823 -0.916 0.000 0.994 1052 V HN 0.885 nan 8.190 nan 0.000 0.431 1053 A N 7.737 130.192 122.820 -0.608 0.000 2.302 1053 A HA 0.720 5.040 4.320 -0.001 0.000 0.295 1053 A C -2.533 174.787 177.584 -0.439 0.000 1.235 1053 A CA -1.545 50.104 52.037 -0.646 0.000 0.876 1053 A CB 0.158 18.470 19.000 -1.147 0.000 1.133 1053 A HN 0.613 nan 8.150 nan 0.000 0.533 1054 P HA 0.262 nan 4.420 nan 0.000 0.267 1054 P C 1.105 178.317 177.300 -0.148 0.000 1.209 1054 P CA 1.683 64.703 63.100 -0.134 0.000 0.763 1054 P CB 0.819 32.500 31.700 -0.031 0.000 0.816 1055 G N 2.305 111.023 108.800 -0.137 0.000 2.199 1055 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.254 1055 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.254 1055 G C 0.414 175.132 174.900 -0.303 0.000 0.982 1055 G CA 0.021 45.041 45.100 -0.132 0.000 0.632 1055 G HN 0.849 nan 8.290 nan 0.000 0.529 1056 A N 0.582 123.107 122.820 -0.492 0.000 2.354 1056 A HA 0.764 5.083 4.320 -0.001 0.000 0.269 1056 A C 0.844 178.188 177.584 -0.400 0.000 1.109 1056 A CA 1.137 52.601 52.037 -0.954 0.000 0.800 1056 A CB 0.433 18.958 19.000 -0.792 0.000 1.045 1056 A HN 1.634 nan 8.150 nan 0.000 0.489 1057 T N -0.800 113.611 114.554 -0.238 0.000 2.922 1057 T HA 0.419 4.768 4.350 -0.001 0.000 0.281 1057 T C 0.004 174.926 174.700 0.370 0.000 1.005 1057 T CA -0.351 61.862 62.100 0.188 0.000 0.982 1057 T CB 0.565 69.617 68.868 0.307 0.000 1.158 1057 T HN 0.643 nan 8.240 nan 0.000 0.566 1058 H N 0.184 119.444 119.070 0.317 0.000 3.216 1058 H HA 0.411 4.966 4.556 -0.001 0.000 0.263 1058 H C -1.428 174.207 175.328 0.511 0.000 1.601 1058 H CA -0.127 56.159 56.048 0.396 0.000 1.509 1058 H CB -0.431 29.522 29.762 0.318 0.000 1.759 1058 H HN 0.580 nan 8.280 nan 0.000 0.533 1059 W N 4.832 126.177 121.300 0.076 0.000 3.573 1059 W HA 0.144 4.804 4.660 -0.001 0.000 0.306 1059 W C -1.002 175.366 176.519 -0.251 0.000 1.227 1059 W CA -1.882 55.482 57.345 0.032 0.000 1.212 1059 W CB 0.021 29.582 29.460 0.167 0.000 1.331 1059 W HN 0.487 nan 8.180 nan 0.000 0.524 1060 W N 3.182 124.109 121.300 -0.621 0.000 2.341 1060 W HA -0.069 4.591 4.660 -0.000 0.000 0.283 1060 W C 2.270 178.095 176.519 -1.155 0.000 1.215 1060 W CA 2.017 58.840 57.345 -0.870 0.000 1.211 1060 W CB -0.297 28.846 29.460 -0.529 0.000 1.131 1060 W HN 0.719 nan 8.180 nan 0.000 0.552 1061 G N -0.845 106.781 108.800 -1.957 0.000 2.442 1061 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.219 1061 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.219 1061 G C 0.970 175.195 174.900 -1.126 0.000 1.141 1061 G CA 1.214 45.044 45.100 -2.118 0.000 0.763 1061 G HN 0.293 nan 8.290 nan 0.000 0.554 1062 Y N -0.209 119.687 120.300 -0.673 0.000 2.301 1062 Y HA 0.124 4.674 4.550 -0.001 0.000 0.295 1062 Y C 2.929 178.401 175.900 -0.714 0.000 1.119 1062 Y CA 0.228 58.132 58.100 -0.327 0.000 1.162 1062 Y CB -0.425 37.921 38.460 -0.189 0.000 1.046 1062 Y HN 0.017 nan 8.280 nan 0.000 0.538 1063 V N 1.881 121.312 119.914 -0.805 0.000 2.490 1063 V HA -0.308 3.811 4.120 -0.001 0.000 0.250 1063 V C 2.365 178.124 176.094 -0.557 0.000 1.061 1063 V CA 2.158 63.789 62.300 -1.115 0.000 1.064 1063 V CB -0.764 30.270 31.823 -1.314 0.000 0.670 1063 V HN 0.450 nan 8.190 nan 0.000 0.461 1064 R N -0.184 120.123 120.500 -0.322 0.000 2.127 1064 R HA -0.209 4.131 4.340 -0.001 0.000 0.238 1064 R C 2.031 178.194 176.300 -0.229 0.000 1.134 1064 R CA 1.999 57.973 56.100 -0.210 0.000 0.975 1064 R CB -0.870 29.220 30.300 -0.349 0.000 0.865 1064 R HN 0.539 nan 8.270 nan 0.000 0.447 1065 H N -0.151 118.879 119.070 -0.066 0.000 2.462 1065 H HA -0.058 4.498 4.556 -0.001 0.000 0.292 1065 H C 1.609 177.127 175.328 0.316 0.000 1.049 1065 H CA 1.151 57.281 56.048 0.136 0.000 1.334 1065 H CB -0.162 29.722 29.762 0.203 0.000 1.404 1065 H HN 0.268 nan 8.280 nan 0.000 0.544 1066 Y N 0.733 121.189 120.300 0.259 0.000 2.224 1066 Y HA -0.113 4.436 4.550 -0.001 0.000 0.289 1066 Y C 2.691 178.589 175.900 -0.002 0.000 1.146 1066 Y CA 0.059 58.252 58.100 0.154 0.000 1.182 1066 Y CB -0.914 37.606 38.460 0.100 0.000 0.983 1066 Y HN 0.123 nan 8.280 nan 0.000 0.524 1067 I N -1.390 119.261 120.570 0.135 0.000 2.252 1067 I HA -0.333 3.837 4.170 -0.001 0.000 0.245 1067 I C 2.342 178.428 176.117 -0.052 0.000 1.102 1067 I CA 1.460 62.751 61.300 -0.015 0.000 1.385 1067 I CB -0.611 37.422 38.000 0.056 0.000 1.064 1067 I HN 0.097 nan 8.210 nan 0.000 0.414 1068 Y N 2.201 122.469 120.300 -0.054 0.000 2.165 1068 Y HA -0.321 4.229 4.550 -0.001 0.000 0.286 1068 Y C 2.079 177.948 175.900 -0.052 0.000 1.155 1068 Y CA 1.821 59.900 58.100 -0.034 0.000 1.164 1068 Y CB -0.410 38.073 38.460 0.039 0.000 0.978 1068 Y HN 0.213 nan 8.280 nan 0.000 0.513 1069 D N -0.326 120.004 120.400 -0.117 0.000 2.149 1069 D HA -0.053 4.587 4.640 -0.001 0.000 0.201 1069 D C 2.159 178.254 176.300 -0.343 0.000 0.972 1069 D CA 1.507 55.380 54.000 -0.212 0.000 0.835 1069 D CB -0.412 40.395 40.800 0.011 0.000 0.966 1069 D HN 0.461 nan 8.370 nan 0.000 0.476 1070 A N 0.175 122.649 122.820 -0.576 0.000 1.956 1070 A HA 0.051 4.371 4.320 -0.001 0.000 0.212 1070 A C 1.994 178.987 177.584 -0.985 0.000 1.188 1070 A CA 0.175 51.500 52.037 -1.188 0.000 0.675 1070 A CB -0.481 17.570 19.000 -1.581 0.000 0.845 1070 A HN 0.156 nan 8.150 nan 0.000 0.455 1071 L N 0.601 121.319 121.223 -0.842 0.000 2.079 1071 L HA -0.032 4.308 4.340 -0.001 0.000 0.210 1071 L C -1.047 175.448 176.870 -0.625 0.000 1.081 1071 L CA 2.042 56.331 54.840 -0.918 0.000 0.752 1071 L CB -1.038 40.617 42.059 -0.673 0.000 0.896 1071 L HN 0.164 nan 8.230 nan 0.000 0.433 1072 P HA -0.169 nan 4.420 nan 0.000 0.223 1072 P C 0.793 177.581 177.300 -0.853 0.000 1.144 1072 P CA 1.323 64.080 63.100 -0.572 0.000 0.783 1072 P CB -0.129 31.283 31.700 -0.479 0.000 0.771 1073 Y N -2.533 117.428 120.300 -0.565 0.000 2.544 1073 Y HA 0.083 4.633 4.550 -0.001 0.000 0.286 1073 Y C 1.017 176.996 175.900 0.132 0.000 1.141 1073 Y CA 0.144 58.162 58.100 -0.136 0.000 1.299 1073 Y CB -0.356 38.177 38.460 0.122 0.000 1.030 1073 Y HN -0.161 nan 8.280 nan 0.000 0.543 1074 F N -0.487 119.159 119.950 -0.507 0.000 2.371 1074 F HA 0.272 4.798 4.527 -0.001 0.000 0.329 1074 F C 0.230 175.195 175.800 -1.393 0.000 1.107 1074 F CA -1.812 55.486 58.000 -1.170 0.000 1.137 1074 F CB 0.173 38.118 39.000 -1.758 0.000 1.214 1074 F HN -0.043 nan 8.300 nan 0.000 0.536 1075 F N 0.230 119.412 119.950 -1.279 0.000 2.965 1075 F HA -0.247 4.280 4.527 -0.001 0.000 0.287 1075 F C 1.140 176.658 175.800 -0.470 0.000 0.790 1075 F CA 0.168 57.709 58.000 -0.765 0.000 1.279 1075 F CB -2.326 36.402 39.000 -0.453 0.000 1.409 1075 F HN 0.624 nan 8.300 nan 0.000 0.446 1076 H N -1.138 117.989 119.070 0.095 0.000 2.654 1076 H HA 0.205 4.761 4.556 -0.001 0.000 0.264 1076 H C 0.809 176.286 175.328 0.248 0.000 0.954 1076 H CA 0.348 56.524 56.048 0.213 0.000 1.199 1076 H CB 0.467 30.336 29.762 0.180 0.000 1.446 1076 H HN 0.206 nan 8.280 nan 0.000 0.516 1077 E N 1.754 122.124 120.200 0.284 0.000 2.259 1077 E HA 0.101 4.451 4.350 -0.001 0.000 0.281 1077 E C 0.967 177.655 176.600 0.148 0.000 1.037 1077 E CA -0.245 56.285 56.400 0.217 0.000 0.854 1077 E CB 1.240 31.008 29.700 0.113 0.000 1.051 1077 E HN 0.265 nan 8.360 nan 0.000 0.409 1078 L N 1.257 122.545 121.223 0.108 0.000 4.040 1078 L HA -0.292 4.047 4.340 -0.001 0.000 0.410 1078 L C 0.850 177.661 176.870 -0.097 0.000 1.187 1078 L CA 0.630 55.474 54.840 0.006 0.000 0.956 1078 L CB -1.650 40.410 42.059 0.002 0.000 2.022 1078 L HN 0.603 nan 8.230 nan 0.000 0.897 1079 E N -0.758 119.436 120.200 -0.011 0.000 2.392 1079 E HA 0.123 4.472 4.350 -0.001 0.000 0.256 1079 E C 0.664 177.098 176.600 -0.276 0.000 1.145 1079 E CA -0.536 55.820 56.400 -0.072 0.000 0.929 1079 E CB 0.610 30.390 29.700 0.133 0.000 0.998 1079 E HN 0.266 nan 8.360 nan 0.000 0.442 1080 H N -0.056 118.973 119.070 -0.068 0.000 2.562 1080 H HA 0.081 4.636 4.556 -0.001 0.000 0.267 1080 H C 0.227 175.438 175.328 -0.196 0.000 0.959 1080 H CA 0.301 56.273 56.048 -0.127 0.000 1.204 1080 H CB 0.149 29.828 29.762 -0.137 0.000 1.430 1080 H HN 0.450 nan 8.280 nan 0.000 0.545 1081 H N 0.299 119.328 119.070 -0.068 0.000 2.547 1081 H HA 0.052 4.608 4.556 -0.001 0.000 0.362 1081 H C -0.050 175.152 175.328 -0.209 0.000 1.181 1081 H CA -0.103 55.815 56.048 -0.217 0.000 1.376 1081 H CB 1.112 30.542 29.762 -0.553 0.000 1.488 1081 H HN 0.316 nan 8.280 nan 0.000 0.583 1082 H N 2.214 121.249 119.070 -0.059 0.000 2.872 1082 H HA 0.194 4.750 4.556 -0.001 0.000 0.273 1082 H C -0.586 174.779 175.328 0.060 0.000 1.205 1082 H CA -0.228 55.822 56.048 0.003 0.000 1.342 1082 H CB -0.308 29.469 29.762 0.026 0.000 1.469 1082 H HN 0.553 nan 8.280 nan 0.000 0.487 1083 H N 3.081 122.272 119.070 0.200 0.000 2.747 1083 H HA 0.230 4.785 4.556 -0.001 0.000 0.371 1083 H C -0.653 174.639 175.328 -0.060 0.000 1.161 1083 H CA -1.023 54.958 56.048 -0.112 0.000 1.167 1083 H CB 1.739 31.369 29.762 -0.219 0.000 1.732 1083 H HN 0.686 nan 8.280 nan 0.000 0.544 1084 H N 2.294 121.202 119.070 -0.270 0.000 2.638 1084 H HA 0.222 4.778 4.556 -0.001 0.000 0.317 1084 H C -0.323 174.774 175.328 -0.385 0.000 1.006 1084 H CA -0.809 55.109 56.048 -0.215 0.000 1.222 1084 H CB 0.780 30.476 29.762 -0.110 0.000 1.419 1084 H HN 0.501 nan 8.280 nan 0.000 0.489 1085 H N 0.000 119.105 119.070 0.058 0.000 2.539 1085 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 1085 H CA 0.000 55.949 56.048 -0.166 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