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 1wb6_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 0.000 174.599 174.600 -0.001 0.000 1.055 803 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 803 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 804 F N 5.474 125.347 119.950 -0.129 0.000 2.538 804 F HA 0.596 5.122 4.527 -0.001 0.000 0.371 804 F C 0.085 175.763 175.800 -0.204 0.000 1.087 804 F CA 0.449 58.307 58.000 -0.236 0.000 1.250 804 F CB 0.484 39.223 39.000 -0.436 0.000 1.110 804 F HN 0.403 nan 8.300 nan 0.000 0.570 805 K N 6.392 126.089 120.400 -1.172 0.000 2.397 805 K HA 0.211 4.531 4.320 -0.001 0.000 0.253 805 K C -1.350 174.452 176.600 -1.329 0.000 0.932 805 K CA -0.757 54.966 56.287 -0.939 0.000 0.795 805 K CB 1.482 33.733 32.500 -0.415 0.000 1.159 805 K HN 0.504 nan 8.250 nan 0.000 0.424 806 Y N 1.377 121.145 120.300 -0.888 0.000 2.511 806 Y HA 0.024 4.574 4.550 -0.001 0.000 0.332 806 Y C 1.082 176.824 175.900 -0.263 0.000 1.177 806 Y CA 0.573 58.331 58.100 -0.569 0.000 1.422 806 Y CB 0.484 38.836 38.460 -0.181 0.000 1.271 806 Y HN 0.373 nan 8.280 nan 0.000 0.550 807 E N 0.302 120.565 120.200 0.106 0.000 2.222 807 E HA 0.222 4.571 4.350 -0.001 0.000 0.272 807 E C 0.318 176.934 176.600 0.027 0.000 0.982 807 E CA -0.124 56.311 56.400 0.059 0.000 0.842 807 E CB 1.412 31.143 29.700 0.051 0.000 1.144 807 E HN 0.685 nan 8.360 nan 0.000 0.397 808 S N 0.370 116.050 115.700 -0.032 0.000 2.470 808 S HA 0.114 4.583 4.470 -0.001 0.000 0.225 808 S C 0.896 175.391 174.600 -0.176 0.000 1.006 808 S CA 0.178 58.328 58.200 -0.085 0.000 0.934 808 S CB 0.337 63.527 63.200 -0.016 0.000 0.778 808 S HN 0.453 nan 8.310 nan 0.000 0.517 809 A N 1.266 124.001 122.820 -0.142 0.000 3.370 809 A HA 0.625 4.944 4.320 -0.001 0.000 0.295 809 A C -0.251 177.290 177.584 -0.071 0.000 1.030 809 A CA -0.488 51.496 52.037 -0.089 0.000 0.883 809 A CB 0.410 19.480 19.000 0.117 0.000 1.191 809 A HN 0.372 nan 8.150 nan 0.000 0.507 810 V N 1.759 121.494 119.914 -0.298 0.000 2.694 810 V HA 0.125 4.245 4.120 -0.001 0.000 0.306 810 V C -0.133 176.004 176.094 0.071 0.000 1.054 810 V CA 0.657 62.891 62.300 -0.110 0.000 1.161 810 V CB 0.894 32.589 31.823 -0.214 0.000 0.916 810 V HN 0.760 nan 8.190 nan 0.000 0.490 811 Q N 4.356 124.204 119.800 0.080 0.000 2.248 811 Q HA 0.283 4.623 4.340 -0.001 0.000 0.263 811 Q C -0.734 175.347 176.000 0.135 0.000 1.007 811 Q CA -0.642 55.228 55.803 0.113 0.000 0.877 811 Q CB 1.690 30.474 28.738 0.077 0.000 1.315 811 Q HN 0.806 nan 8.270 nan 0.000 0.454 812 Y N 1.587 121.909 120.300 0.037 0.000 2.620 812 Y HA 0.093 4.643 4.550 -0.001 0.000 0.330 812 Y C -0.275 175.663 175.900 0.063 0.000 1.186 812 Y CA 0.616 58.751 58.100 0.057 0.000 1.467 812 Y CB 0.456 38.934 38.460 0.031 0.000 1.262 812 Y HN 0.503 nan 8.280 nan 0.000 0.550 813 R N 8.382 128.514 120.500 -0.613 0.000 2.518 813 R HA 0.385 4.724 4.340 -0.001 0.000 0.287 813 R C -3.163 172.791 176.300 -0.576 0.000 1.135 813 R CA -2.007 53.766 56.100 -0.545 0.000 0.967 813 R CB 1.631 31.822 30.300 -0.182 0.000 1.212 813 R HN 0.438 nan 8.270 nan 0.000 0.422 814 P HA 0.092 nan 4.420 nan 0.000 0.272 814 P C -0.543 176.568 177.300 -0.315 0.000 1.223 814 P CA -0.198 62.526 63.100 -0.625 0.000 0.784 814 P CB 0.854 32.054 31.700 -0.833 0.000 0.923 815 A N 4.170 126.848 122.820 -0.237 0.000 2.483 815 A HA 0.306 4.626 4.320 -0.001 0.000 0.238 815 A C -1.952 175.310 177.584 -0.538 0.000 1.070 815 A CA -0.826 50.751 52.037 -0.767 0.000 0.770 815 A CB -1.667 16.769 19.000 -0.941 0.000 1.008 815 A HN 0.428 nan 8.150 nan 0.000 0.497 816 P HA 0.020 nan 4.420 nan 0.000 0.267 816 P C 0.009 177.169 177.300 -0.235 0.000 1.201 816 P CA -0.035 62.821 63.100 -0.406 0.000 0.775 816 P CB 0.438 31.887 31.700 -0.419 0.000 0.854 817 D N 0.296 120.617 120.400 -0.131 0.000 2.182 817 D HA -0.141 4.499 4.640 -0.001 0.000 0.201 817 D C 1.803 178.074 176.300 -0.048 0.000 0.986 817 D CA 1.704 55.664 54.000 -0.067 0.000 0.847 817 D CB -0.568 40.203 40.800 -0.048 0.000 0.942 817 D HN 0.415 nan 8.370 nan 0.000 0.467 818 S N -0.336 115.331 115.700 -0.054 0.000 2.442 818 S HA -0.196 4.273 4.470 -0.001 0.000 0.236 818 S C 1.802 176.308 174.600 -0.156 0.000 1.007 818 S CA 0.505 58.657 58.200 -0.080 0.000 0.965 818 S CB -0.574 62.577 63.200 -0.083 0.000 0.773 818 S HN 0.197 nan 8.310 nan 0.000 0.504 819 Y N 1.615 121.705 120.300 -0.351 0.000 2.561 819 Y HA 0.334 4.883 4.550 -0.001 0.000 0.291 819 Y C 1.803 177.633 175.900 -0.116 0.000 1.141 819 Y CA -0.448 57.442 58.100 -0.349 0.000 1.303 819 Y CB -0.475 37.814 38.460 -0.286 0.000 1.015 819 Y HN 0.301 nan 8.280 nan 0.000 0.547 820 L N -0.576 120.666 121.223 0.032 0.000 2.558 820 L HA 0.012 4.351 4.340 -0.001 0.000 0.225 820 L C 0.190 177.071 176.870 0.019 0.000 1.128 820 L CA 0.169 55.013 54.840 0.007 0.000 0.868 820 L CB -0.260 41.787 42.059 -0.020 0.000 1.006 820 L HN 0.037 nan 8.230 nan 0.000 0.454 821 N N 0.041 118.763 118.700 0.037 0.000 2.489 821 N HA 0.322 5.062 4.740 -0.001 0.000 0.284 821 N C -2.455 173.141 175.510 0.144 0.000 1.158 821 N CA -1.798 51.285 53.050 0.055 0.000 0.965 821 N CB 0.635 39.137 38.487 0.024 0.000 1.195 821 N HN -0.265 nan 8.380 nan 0.000 0.506 822 P HA -0.029 nan 4.420 nan 0.000 0.264 822 P C -0.157 177.150 177.300 0.013 0.000 1.183 822 P CA -0.071 63.034 63.100 0.009 0.000 0.763 822 P CB 0.412 32.096 31.700 -0.027 0.000 0.807 823 C N 6.551 125.693 119.300 -0.263 0.000 2.358 823 C HA 0.445 4.904 4.460 -0.001 0.000 0.342 823 C C -0.857 173.956 174.990 -0.295 0.000 1.234 823 C CA -2.086 56.645 59.018 -0.479 0.000 1.969 823 C CB 0.436 27.447 27.740 -1.215 0.000 2.346 823 C HN 0.561 nan 8.230 nan 0.000 0.525 824 P HA -0.079 nan 4.420 nan 0.000 0.223 824 P C 0.104 177.202 177.300 -0.336 0.000 1.151 824 P CA 1.211 64.186 63.100 -0.207 0.000 0.787 824 P CB 0.051 31.660 31.700 -0.151 0.000 0.788 825 Q N 0.539 120.013 119.800 -0.544 0.000 3.027 825 Q HA 0.447 4.787 4.340 -0.001 0.000 0.260 825 Q C -0.173 175.483 176.000 -0.573 0.000 1.379 825 Q CA -0.483 54.668 55.803 -1.086 0.000 1.038 825 Q CB 0.152 28.144 28.738 -1.243 0.000 1.578 825 Q HN 0.124 nan 8.270 nan 0.000 0.571 826 A N 0.819 123.494 122.820 -0.241 0.000 2.289 826 A HA 0.628 4.948 4.320 -0.001 0.000 0.298 826 A C 0.585 178.138 177.584 -0.051 0.000 1.208 826 A CA -0.390 51.568 52.037 -0.132 0.000 0.845 826 A CB 0.753 19.678 19.000 -0.125 0.000 1.125 826 A HN 0.556 nan 8.150 nan 0.000 0.517 827 G N 1.197 109.897 108.800 -0.166 0.000 2.491 827 G HA2 0.378 4.337 3.960 -0.001 0.000 0.242 827 G HA3 0.378 4.337 3.960 -0.001 0.000 0.242 827 G C 0.316 174.943 174.900 -0.455 0.000 1.266 827 G CA -0.450 44.363 45.100 -0.479 0.000 0.844 827 G HN 0.933 nan 8.290 nan 0.000 0.571 828 R N 1.312 121.542 120.500 -0.449 0.000 2.438 828 R HA 0.329 4.669 4.340 -0.001 0.000 0.287 828 R C -0.300 175.758 176.300 -0.403 0.000 1.077 828 R CA -0.326 55.571 56.100 -0.338 0.000 1.034 828 R CB 0.324 30.461 30.300 -0.272 0.000 0.993 828 R HN 0.413 nan 8.270 nan 0.000 0.459 829 I N 4.971 125.368 120.570 -0.287 0.000 2.362 829 I HA 0.246 4.415 4.170 -0.001 0.000 0.289 829 I C -0.724 175.307 176.117 -0.142 0.000 0.994 829 I CA -0.981 60.166 61.300 -0.254 0.000 1.158 829 I CB 2.019 39.850 38.000 -0.281 0.000 1.315 829 I HN 0.300 nan 8.210 nan 0.000 0.451 830 V N 5.747 125.592 119.914 -0.115 0.000 2.409 830 V HA 0.310 4.429 4.120 -0.001 0.000 0.291 830 V C 0.028 176.154 176.094 0.052 0.000 1.020 830 V CA -0.910 61.375 62.300 -0.026 0.000 0.848 830 V CB 1.632 33.454 31.823 -0.001 0.000 0.990 830 V HN 0.576 nan 8.190 nan 0.000 0.430 831 K N 4.752 125.198 120.400 0.077 0.000 2.339 831 K HA 0.335 4.654 4.320 -0.001 0.000 0.286 831 K C -0.214 176.486 176.600 0.167 0.000 1.050 831 K CA 0.347 56.703 56.287 0.116 0.000 0.956 831 K CB 0.503 33.052 32.500 0.082 0.000 0.990 831 K HN 0.665 nan 8.250 nan 0.000 0.475 832 E N 2.775 123.119 120.200 0.239 0.000 2.256 832 E HA 0.393 4.743 4.350 -0.001 0.000 0.267 832 E C -0.804 175.964 176.600 0.281 0.000 0.892 832 E CA -0.785 55.822 56.400 0.345 0.000 0.775 832 E CB 2.111 32.168 29.700 0.596 0.000 1.207 832 E HN 0.641 nan 8.360 nan 0.000 0.420 833 T N 2.079 116.766 114.554 0.222 0.000 2.848 833 T HA 0.566 4.916 4.350 -0.001 0.000 0.285 833 T C -1.016 173.635 174.700 -0.082 0.000 0.995 833 T CA -0.718 61.405 62.100 0.038 0.000 0.970 833 T CB 0.490 69.362 68.868 0.007 0.000 0.976 833 T HN 0.422 nan 8.240 nan 0.000 0.441 834 Y N -0.869 119.215 120.300 -0.359 0.000 2.615 834 Y HA 0.828 5.377 4.550 -0.001 0.000 0.341 834 Y C -0.781 174.974 175.900 -0.242 0.000 1.089 834 Y CA -1.238 56.542 58.100 -0.533 0.000 1.049 834 Y CB 0.948 38.671 38.460 -1.228 0.000 1.296 834 Y HN 0.413 nan 8.280 nan 0.000 0.470 835 T N 1.854 116.350 114.554 -0.097 0.000 2.792 835 T HA 0.731 5.081 4.350 -0.001 0.000 0.280 835 T C -0.027 174.717 174.700 0.073 0.000 0.990 835 T CA -0.150 61.901 62.100 -0.082 0.000 0.960 835 T CB 1.115 69.957 68.868 -0.043 0.000 0.939 835 T HN 1.151 nan 8.240 nan 0.000 0.439 836 G N 1.143 109.988 108.800 0.074 0.000 3.166 836 G HA2 0.534 4.494 3.960 -0.001 0.000 0.267 836 G HA3 0.534 4.494 3.960 -0.001 0.000 0.267 836 G C 0.987 175.925 174.900 0.064 0.000 1.256 836 G CA -0.844 44.334 45.100 0.131 0.000 0.859 836 G HN 0.790 nan 8.290 nan 0.000 0.590 837 I N -2.031 118.575 120.570 0.060 0.000 2.756 837 I HA 0.047 4.217 4.170 -0.001 0.000 0.262 837 I C 0.620 176.753 176.117 0.026 0.000 1.225 837 I CA 1.003 62.321 61.300 0.029 0.000 1.472 837 I CB -0.040 37.965 38.000 0.008 0.000 1.094 837 I HN 0.070 nan 8.210 nan 0.000 0.454 838 N N 1.752 120.477 118.700 0.042 0.000 2.273 838 N HA 0.282 5.021 4.740 -0.001 0.000 0.231 838 N C 0.760 176.276 175.510 0.009 0.000 1.134 838 N CA 0.848 53.922 53.050 0.040 0.000 0.856 838 N CB 1.028 39.563 38.487 0.080 0.000 1.068 838 N HN 0.648 nan 8.380 nan 0.000 0.510 839 G N 0.313 109.106 108.800 -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 -0.574 174.252 174.900 -0.124 0.000 1.339 839 G CA -0.662 44.410 45.100 -0.046 0.000 0.884 839 G HN 0.147 nan 8.290 nan 0.000 0.559 840 T N 2.031 116.502 114.554 -0.138 0.000 2.761 840 T HA 0.581 4.931 4.350 -0.001 0.000 0.296 840 T C 0.374 174.912 174.700 -0.271 0.000 0.934 840 T CA 0.396 62.362 62.100 -0.224 0.000 1.091 840 T CB 0.836 69.622 68.868 -0.136 0.000 0.896 840 T HN 0.651 nan 8.240 nan 0.000 0.515 841 K N 1.507 121.602 120.400 -0.509 0.000 2.495 841 K HA 0.702 5.021 4.320 -0.001 0.000 0.268 841 K C -0.811 175.522 176.600 -0.445 0.000 1.008 841 K CA -0.892 55.142 56.287 -0.422 0.000 0.882 841 K CB 2.269 34.549 32.500 -0.367 0.000 1.443 841 K HN 0.443 nan 8.250 nan 0.000 0.447 842 S N 0.407 116.034 115.700 -0.121 0.000 2.638 842 S HA 0.764 5.233 4.470 -0.001 0.000 0.302 842 S C -1.435 173.297 174.600 0.220 0.000 1.096 842 S CA -0.875 57.359 58.200 0.056 0.000 0.953 842 S CB 1.220 64.444 63.200 0.041 0.000 1.107 842 S HN 0.480 nan 8.310 nan 0.000 0.503 843 L N -0.571 120.816 121.223 0.273 0.000 2.600 843 L HA 0.741 5.081 4.340 -0.001 0.000 0.257 843 L C -1.286 175.714 176.870 0.218 0.000 1.048 843 L CA -0.787 54.212 54.840 0.264 0.000 0.869 843 L CB 1.085 43.360 42.059 0.360 0.000 1.482 843 L HN 0.395 nan 8.230 nan 0.000 0.408 844 N N -0.002 118.811 118.700 0.188 0.000 2.361 844 N HA 0.710 5.449 4.740 -0.001 0.000 0.302 844 N C -1.424 174.198 175.510 0.187 0.000 1.074 844 N CA -0.409 52.762 53.050 0.203 0.000 0.850 844 N CB 2.858 41.525 38.487 0.299 0.000 1.228 844 N HN 0.524 nan 8.380 nan 0.000 0.491 845 V N 2.719 122.673 119.914 0.066 0.000 2.378 845 V HA 0.192 4.311 4.120 -0.001 0.000 0.288 845 V C -0.750 175.240 176.094 -0.174 0.000 1.016 845 V CA -0.835 61.396 62.300 -0.116 0.000 0.840 845 V CB 0.794 32.355 31.823 -0.436 0.000 0.994 845 V HN 0.567 nan 8.190 nan 0.000 0.431 846 Y N 6.413 126.576 120.300 -0.228 0.000 2.350 846 Y HA 0.645 5.194 4.550 -0.001 0.000 0.340 846 Y C -0.513 175.154 175.900 -0.388 0.000 1.006 846 Y CA -0.465 57.425 58.100 -0.349 0.000 1.166 846 Y CB 0.816 39.085 38.460 -0.319 0.000 1.168 846 Y HN 0.534 nan 8.280 nan 0.000 0.502 847 L N 9.492 130.189 121.223 -0.876 0.000 2.317 847 L HA 0.516 4.856 4.340 -0.001 0.000 0.281 847 L C -2.152 174.155 176.870 -0.938 0.000 1.024 847 L CA -2.341 51.976 54.840 -0.872 0.000 0.810 847 L CB 1.696 43.198 42.059 -0.929 0.000 1.240 847 L HN 0.551 nan 8.230 nan 0.000 0.427 848 P HA -0.074 nan 4.420 nan 0.000 0.272 848 P C -0.923 176.251 177.300 -0.210 0.000 1.230 848 P CA -0.239 62.665 63.100 -0.327 0.000 0.788 848 P CB 0.489 32.136 31.700 -0.087 0.000 0.949 849 Y N 1.487 121.658 120.300 -0.215 0.000 2.717 849 Y HA 0.241 4.791 4.550 -0.001 0.000 0.330 849 Y C 1.665 177.526 175.900 -0.064 0.000 1.217 849 Y CA 1.946 59.962 58.100 -0.141 0.000 1.506 849 Y CB -0.449 37.944 38.460 -0.111 0.000 1.268 849 Y HN 0.850 nan 8.280 nan 0.000 0.561 850 G N 3.911 112.378 108.800 -0.554 0.000 2.143 850 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.249 850 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.249 850 G C -0.112 174.715 174.900 -0.120 0.000 0.981 850 G CA -0.022 44.859 45.100 -0.364 0.000 0.665 850 G HN 0.986 nan 8.290 nan 0.000 0.528 851 Y N 1.911 122.069 120.300 -0.238 0.000 2.916 851 Y HA 0.323 4.873 4.550 -0.001 0.000 0.344 851 Y C 0.200 176.052 175.900 -0.081 0.000 1.282 851 Y CA 0.547 58.506 58.100 -0.235 0.000 1.604 851 Y CB 0.566 38.817 38.460 -0.348 0.000 1.207 851 Y HN 0.194 nan 8.280 nan 0.000 0.561 852 D N 8.741 128.848 120.400 -0.488 0.000 2.471 852 D HA 0.298 4.937 4.640 -0.001 0.000 0.245 852 D C -2.219 173.725 176.300 -0.592 0.000 1.116 852 D CA -2.514 51.247 54.000 -0.398 0.000 0.853 852 D CB 1.995 42.704 40.800 -0.151 0.000 1.123 852 D HN 0.279 nan 8.370 nan 0.000 0.540 853 P HA -0.049 nan 4.420 nan 0.000 0.226 853 P C 0.644 177.828 177.300 -0.194 0.000 1.146 853 P CA 0.645 63.533 63.100 -0.353 0.000 0.773 853 P CB 0.343 31.954 31.700 -0.148 0.000 0.772 854 N N -0.751 117.837 118.700 -0.185 0.000 2.412 854 N HA 0.012 4.752 4.740 -0.001 0.000 0.184 854 N C 0.519 175.919 175.510 -0.184 0.000 1.101 854 N CA 0.612 53.570 53.050 -0.153 0.000 0.881 854 N CB 0.187 38.598 38.487 -0.127 0.000 0.969 854 N HN 0.317 nan 8.380 nan 0.000 0.459 855 K N 0.864 121.135 120.400 -0.216 0.000 2.123 855 K HA 0.351 4.670 4.320 -0.001 0.000 0.248 855 K C -0.117 176.226 176.600 -0.429 0.000 0.969 855 K CA -0.453 55.630 56.287 -0.340 0.000 0.882 855 K CB 1.602 33.855 32.500 -0.412 0.000 1.080 855 K HN -0.183 nan 8.250 nan 0.000 0.441 856 K N 2.012 122.038 120.400 -0.624 0.000 2.213 856 K HA 0.286 4.605 4.320 -0.001 0.000 0.270 856 K C -1.177 174.944 176.600 -0.799 0.000 1.002 856 K CA -0.489 55.345 56.287 -0.755 0.000 0.868 856 K CB 0.851 32.585 32.500 -1.275 0.000 1.093 856 K HN 0.384 nan 8.250 nan 0.000 0.454 857 Y N 0.976 121.176 120.300 -0.168 0.000 2.429 857 Y HA 0.203 4.753 4.550 -0.001 0.000 0.342 857 Y C 0.421 176.405 175.900 0.140 0.000 1.004 857 Y CA -0.899 57.233 58.100 0.054 0.000 1.075 857 Y CB 1.323 39.839 38.460 0.094 0.000 1.214 857 Y HN 0.576 nan 8.280 nan 0.000 0.455 858 N N 2.316 121.161 118.700 0.243 0.000 2.329 858 N HA 0.173 4.912 4.740 -0.001 0.000 0.237 858 N C -1.188 174.255 175.510 -0.113 0.000 1.258 858 N CA 0.230 53.192 53.050 -0.147 0.000 0.866 858 N CB 0.698 38.819 38.487 -0.609 0.000 1.102 858 N HN 0.515 nan 8.380 nan 0.000 0.440 859 I N 1.478 121.925 120.570 -0.206 0.000 2.569 859 I HA 0.409 4.579 4.170 -0.001 0.000 0.290 859 I C -1.704 174.500 176.117 0.146 0.000 1.088 859 I CA -0.787 60.494 61.300 -0.031 0.000 1.047 859 I CB 1.112 39.108 38.000 -0.007 0.000 1.237 859 I HN 0.401 nan 8.210 nan 0.000 0.421 860 F N 8.153 128.099 119.950 -0.007 0.000 2.499 860 F HA 0.532 5.059 4.527 -0.001 0.000 0.333 860 F C -1.652 174.122 175.800 -0.044 0.000 1.138 860 F CA -0.670 57.434 58.000 0.172 0.000 0.945 860 F CB 0.906 40.066 39.000 0.266 0.000 1.181 860 F HN 0.272 nan 8.300 nan 0.000 0.435 861 Y N 6.401 126.498 120.300 -0.338 0.000 2.313 861 Y HA 0.583 5.133 4.550 -0.001 0.000 0.332 861 Y C -0.674 174.480 175.900 -1.244 0.000 1.071 861 Y CA -0.688 57.084 58.100 -0.547 0.000 1.169 861 Y CB 1.510 39.822 38.460 -0.247 0.000 1.192 861 Y HN 0.547 nan 8.280 nan 0.000 0.487 862 L N 5.301 126.050 121.223 -0.791 0.000 2.441 862 L HA 0.570 4.909 4.340 -0.001 0.000 0.270 862 L C -1.315 175.299 176.870 -0.426 0.000 0.973 862 L CA -0.952 53.449 54.840 -0.732 0.000 0.842 862 L CB 1.468 43.212 42.059 -0.525 0.000 1.239 862 L HN 0.680 nan 8.230 nan 0.000 0.406 863 M N 4.357 123.755 119.600 -0.337 0.000 2.300 863 M HA 0.426 4.906 4.480 -0.001 0.000 0.348 863 M C -0.263 176.027 176.300 -0.018 0.000 1.151 863 M CA -0.109 55.056 55.300 -0.226 0.000 1.046 863 M CB 0.835 33.358 32.600 -0.128 0.000 1.647 863 M HN 0.763 nan 8.290 nan 0.000 0.451 864 H N 1.976 121.054 119.070 0.014 0.000 2.703 864 H HA 0.682 5.238 4.556 -0.001 0.000 0.377 864 H C 0.373 175.823 175.328 0.204 0.000 1.392 864 H CA -0.341 55.811 56.048 0.173 0.000 1.458 864 H CB -0.156 29.581 29.762 -0.042 0.000 1.529 864 H HN 0.727 nan 8.280 nan 0.000 0.619 865 G N -1.481 107.633 108.800 0.523 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 0.079 175.276 174.900 0.495 0.000 1.311 865 G CA -0.814 44.487 45.100 0.336 0.000 1.030 865 G HN 0.889 nan 8.290 nan 0.000 0.509 866 G N -1.861 107.169 108.800 0.383 0.000 2.353 866 G HA2 0.488 4.447 3.960 -0.001 0.000 0.239 866 G HA3 0.488 4.447 3.960 -0.001 0.000 0.239 866 G C 1.252 176.317 174.900 0.275 0.000 1.295 866 G CA 0.855 46.185 45.100 0.383 0.000 0.884 866 G HN 1.977 nan 8.290 nan 0.000 0.537 867 G N 1.339 110.279 108.800 0.234 0.000 2.184 867 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.264 867 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.264 867 G C 0.333 175.259 174.900 0.043 0.000 0.975 867 G CA 0.869 46.048 45.100 0.133 0.000 0.642 867 G HN 0.783 nan 8.290 nan 0.000 0.536 868 E N -0.057 120.128 120.200 -0.025 0.000 2.601 868 E HA 0.626 4.976 4.350 -0.001 0.000 0.250 868 E C 0.332 176.449 176.600 -0.805 0.000 1.099 868 E CA -0.320 55.926 56.400 -0.257 0.000 0.968 868 E CB 0.764 30.433 29.700 -0.052 0.000 1.290 868 E HN 0.507 nan 8.360 nan 0.000 0.505 869 N N -1.454 116.703 118.700 -0.905 0.000 3.243 869 N HA -0.012 4.728 4.740 -0.001 0.000 0.280 869 N C 0.175 175.375 175.510 -0.517 0.000 1.545 869 N CA -0.680 51.878 53.050 -0.820 0.000 0.854 869 N CB 0.293 38.573 38.487 -0.345 0.000 1.612 869 N HN 0.407 nan 8.380 nan 0.000 0.577 870 E N -0.351 119.719 120.200 -0.216 0.000 2.401 870 E HA -0.163 4.186 4.350 -0.001 0.000 0.199 870 E C -0.265 176.275 176.600 -0.100 0.000 1.023 870 E CA 1.100 57.461 56.400 -0.066 0.000 0.859 870 E CB -0.509 29.204 29.700 0.021 0.000 0.780 870 E HN 0.569 nan 8.360 nan 0.000 0.523 871 N N 0.529 119.155 118.700 -0.123 0.000 2.325 871 N HA 0.023 4.762 4.740 -0.001 0.000 0.182 871 N C 1.227 176.644 175.510 -0.154 0.000 1.088 871 N CA 0.700 53.695 53.050 -0.091 0.000 0.879 871 N CB 0.238 38.693 38.487 -0.053 0.000 0.983 871 N HN 0.152 nan 8.380 nan 0.000 0.471 872 T N 1.818 116.236 114.554 -0.227 0.000 2.708 872 T HA 0.028 4.377 4.350 -0.001 0.000 0.266 872 T C 2.064 176.515 174.700 -0.414 0.000 1.037 872 T CA 0.722 62.665 62.100 -0.262 0.000 1.146 872 T CB -0.044 68.688 68.868 -0.227 0.000 0.865 872 T HN 0.168 nan 8.240 nan 0.000 0.435 873 I N 0.055 120.279 120.570 -0.576 0.000 2.454 873 I HA -0.087 4.083 4.170 -0.001 0.000 0.254 873 I C 1.123 176.890 176.117 -0.584 0.000 1.156 873 I CA 1.134 61.926 61.300 -0.848 0.000 1.433 873 I CB -0.170 37.252 38.000 -0.965 0.000 1.082 873 I HN 0.175 nan 8.210 nan 0.000 0.432 874 F N 0.415 120.207 119.950 -0.263 0.000 2.641 874 F HA 0.167 4.694 4.527 -0.001 0.000 0.302 874 F C 1.586 177.292 175.800 -0.158 0.000 1.098 874 F CA -0.815 57.071 58.000 -0.190 0.000 1.318 874 F CB -0.917 38.009 39.000 -0.123 0.000 1.035 874 F HN -0.071 nan 8.300 nan 0.000 0.551 875 S N -0.758 114.916 115.700 -0.044 0.000 2.655 875 S HA 0.126 4.596 4.470 -0.001 0.000 0.265 875 S C 1.094 175.658 174.600 -0.061 0.000 1.240 875 S CA -0.444 57.725 58.200 -0.051 0.000 0.986 875 S CB 0.452 63.603 63.200 -0.082 0.000 0.985 875 S HN 0.360 nan 8.310 nan 0.000 0.562 876 N N 0.333 119.009 118.700 -0.039 0.000 2.520 876 N HA -0.066 4.674 4.740 -0.001 0.000 0.185 876 N C 0.307 175.798 175.510 -0.033 0.000 1.068 876 N CA 0.811 53.843 53.050 -0.031 0.000 0.911 876 N CB -0.134 38.346 38.487 -0.010 0.000 0.961 876 N HN 0.565 nan 8.380 nan 0.000 0.446 877 D N -0.433 119.941 120.400 -0.045 0.000 2.363 877 D HA 0.009 4.649 4.640 -0.001 0.000 0.220 877 D C 1.377 177.616 176.300 -0.102 0.000 0.994 877 D CA 0.594 54.585 54.000 -0.015 0.000 0.890 877 D CB 0.582 41.392 40.800 0.017 0.000 0.906 877 D HN 0.139 nan 8.370 nan 0.000 0.530 878 V N -0.574 119.214 119.914 -0.210 0.000 3.261 878 V HA 0.063 4.183 4.120 -0.001 0.000 0.212 878 V C 0.478 176.414 176.094 -0.264 0.000 1.381 878 V CA -0.366 61.726 62.300 -0.347 0.000 1.322 878 V CB 0.538 31.947 31.823 -0.691 0.000 1.188 878 V HN -0.015 nan 8.190 nan 0.000 0.520 879 K N 0.087 120.377 120.400 -0.183 0.000 3.167 879 K HA -0.232 4.088 4.320 -0.001 0.000 0.272 879 K C 0.802 177.344 176.600 -0.097 0.000 1.137 879 K CA 0.642 56.869 56.287 -0.099 0.000 0.800 879 K CB -1.573 30.874 32.500 -0.087 0.000 1.253 879 K HN 0.350 nan 8.250 nan 0.000 0.497 880 L N 1.848 123.010 121.223 -0.101 0.000 2.191 880 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 880 L C 2.774 179.620 176.870 -0.041 0.000 1.103 880 L CA 2.090 56.876 54.840 -0.091 0.000 0.769 880 L CB -0.243 41.736 42.059 -0.134 0.000 0.908 880 L HN 0.395 nan 8.230 nan 0.000 0.438 881 Q N -0.948 118.855 119.800 0.006 0.000 2.181 881 Q HA -0.234 4.105 4.340 -0.001 0.000 0.205 881 Q C 1.493 177.419 176.000 -0.123 0.000 0.980 881 Q CA 1.840 57.531 55.803 -0.187 0.000 0.862 881 Q CB -0.938 27.626 28.738 -0.290 0.000 0.905 881 Q HN 0.539 nan 8.270 nan 0.000 0.429 882 N N 1.322 119.977 118.700 -0.076 0.000 2.142 882 N HA -0.023 4.717 4.740 -0.001 0.000 0.186 882 N C 2.087 177.604 175.510 0.012 0.000 1.023 882 N CA 1.306 54.331 53.050 -0.040 0.000 0.852 882 N CB -0.336 38.163 38.487 0.020 0.000 0.998 882 N HN 0.318 nan 8.380 nan 0.000 0.424 883 I N 0.966 121.536 120.570 -0.000 0.000 2.179 883 I HA -0.238 3.932 4.170 -0.001 0.000 0.242 883 I C 2.064 178.197 176.117 0.025 0.000 1.088 883 I CA 0.855 62.180 61.300 0.041 0.000 1.357 883 I CB -0.276 37.709 38.000 -0.025 0.000 1.051 883 I HN 0.049 nan 8.210 nan 0.000 0.409 884 L N 0.224 121.406 121.223 -0.068 0.000 2.012 884 L HA -0.266 4.074 4.340 -0.001 0.000 0.210 884 L C 2.272 179.116 176.870 -0.043 0.000 1.073 884 L CA 1.411 56.186 54.840 -0.107 0.000 0.748 884 L CB -0.800 41.001 42.059 -0.430 0.000 0.891 884 L HN 0.272 nan 8.230 nan 0.000 0.431 885 D N -1.072 119.280 120.400 -0.081 0.000 2.104 885 D HA -0.191 4.449 4.640 -0.001 0.000 0.194 885 D C 2.181 178.307 176.300 -0.290 0.000 0.994 885 D CA 1.310 55.221 54.000 -0.147 0.000 0.830 885 D CB -0.307 40.322 40.800 -0.285 0.000 0.959 885 D HN 0.387 nan 8.370 nan 0.000 0.452 886 H N 0.282 119.186 119.070 -0.278 0.000 2.389 886 H HA 0.067 4.622 4.556 -0.001 0.000 0.299 886 H C 2.058 177.148 175.328 -0.395 0.000 1.081 886 H CA 1.194 56.932 56.048 -0.517 0.000 1.345 886 H CB -0.081 28.973 29.762 -1.180 0.000 1.393 886 H HN 0.090 nan 8.280 nan 0.000 0.520 887 A N 1.080 123.875 122.820 -0.042 0.000 1.898 887 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 887 A C 2.635 180.273 177.584 0.090 0.000 1.181 887 A CA 1.047 53.194 52.037 0.183 0.000 0.620 887 A CB -0.699 18.507 19.000 0.343 0.000 0.819 887 A HN 0.257 nan 8.150 nan 0.000 0.442 888 I N -0.868 119.729 120.570 0.045 0.000 2.202 888 I HA -0.278 3.892 4.170 -0.001 0.000 0.242 888 I C 2.719 178.850 176.117 0.023 0.000 1.091 888 I CA 1.862 63.193 61.300 0.051 0.000 1.368 888 I CB -0.248 37.803 38.000 0.085 0.000 1.058 888 I HN 0.503 nan 8.210 nan 0.000 0.410 889 M N 0.722 120.300 119.600 -0.038 0.000 2.159 889 M HA -0.240 4.240 4.480 -0.001 0.000 0.263 889 M C 1.541 177.830 176.300 -0.019 0.000 1.063 889 M CA 2.041 57.304 55.300 -0.061 0.000 1.110 889 M CB -0.351 32.152 32.600 -0.162 0.000 1.374 889 M HN 0.214 nan 8.290 nan 0.000 0.411 890 N N -0.467 118.235 118.700 0.003 0.000 2.467 890 N HA 0.085 4.824 4.740 -0.001 0.000 0.184 890 N C 0.745 176.289 175.510 0.056 0.000 1.106 890 N CA 0.451 53.528 53.050 0.044 0.000 0.892 890 N CB 0.166 38.713 38.487 0.101 0.000 0.969 890 N HN 0.676 nan 8.380 nan 0.000 0.454 891 G N 1.312 110.141 108.800 0.048 0.000 2.143 891 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.249 891 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.249 891 G C 0.611 175.540 174.900 0.048 0.000 0.981 891 G CA 0.333 45.455 45.100 0.038 0.000 0.665 891 G HN 0.435 nan 8.290 nan 0.000 0.528 892 E N -1.280 118.967 120.200 0.079 0.000 2.208 892 E HA 0.215 4.565 4.350 -0.001 0.000 0.193 892 E C 0.814 177.416 176.600 0.003 0.000 0.988 892 E CA 0.833 57.281 56.400 0.079 0.000 0.828 892 E CB 0.344 30.142 29.700 0.164 0.000 0.763 892 E HN 0.470 nan 8.360 nan 0.000 0.478 893 L N 1.227 122.456 121.223 0.009 0.000 2.438 893 L HA 0.267 4.607 4.340 -0.001 0.000 0.270 893 L C -1.068 175.812 176.870 0.016 0.000 0.972 893 L CA -0.609 54.210 54.840 -0.034 0.000 0.831 893 L CB 1.934 43.989 42.059 -0.007 0.000 1.273 893 L HN -0.206 nan 8.230 nan 0.000 0.405 894 E N 5.903 126.116 120.200 0.021 0.000 2.392 894 E HA 0.211 4.561 4.350 -0.001 0.000 0.264 894 E C -2.186 174.487 176.600 0.123 0.000 1.024 894 E CA -1.519 54.929 56.400 0.079 0.000 0.903 894 E CB 0.245 30.020 29.700 0.125 0.000 0.963 894 E HN 0.450 nan 8.360 nan 0.000 0.432 895 P HA -0.024 nan 4.420 nan 0.000 0.266 895 P C -0.617 176.869 177.300 0.309 0.000 1.195 895 P CA 0.575 63.816 63.100 0.235 0.000 0.768 895 P CB 0.328 32.212 31.700 0.307 0.000 0.838 896 L N 0.251 121.623 121.223 0.248 0.000 2.568 896 L HA 0.610 4.950 4.340 -0.001 0.000 0.257 896 L C -1.071 175.879 176.870 0.133 0.000 1.024 896 L CA -1.427 53.547 54.840 0.223 0.000 0.854 896 L CB 1.476 43.633 42.059 0.163 0.000 1.460 896 L HN 0.070 nan 8.230 nan 0.000 0.409 897 I N 1.874 122.486 120.570 0.071 0.000 2.365 897 I HA 0.482 4.651 4.170 -0.001 0.000 0.291 897 I C -0.551 175.603 176.117 0.061 0.000 1.004 897 I CA -0.787 60.505 61.300 -0.014 0.000 1.311 897 I CB 1.787 39.717 38.000 -0.117 0.000 1.401 897 I HN 0.293 nan 8.210 nan 0.000 0.491 898 V N 7.172 127.165 119.914 0.132 0.000 2.487 898 V HA 0.410 4.530 4.120 -0.001 0.000 0.298 898 V C -0.171 175.961 176.094 0.064 0.000 1.028 898 V CA -0.665 61.710 62.300 0.125 0.000 0.860 898 V CB 2.010 33.940 31.823 0.179 0.000 0.991 898 V HN 0.388 nan 8.190 nan 0.000 0.427 899 V N 3.719 123.571 119.914 -0.103 0.000 2.495 899 V HA 0.574 4.694 4.120 -0.001 0.000 0.298 899 V C 0.258 176.320 176.094 -0.053 0.000 1.031 899 V CA -0.463 61.804 62.300 -0.055 0.000 0.871 899 V CB 2.240 33.978 31.823 -0.142 0.000 0.988 899 V HN 0.994 nan 8.190 nan 0.000 0.432 900 T N 3.444 117.988 114.554 -0.017 0.000 2.963 900 T HA 0.548 4.897 4.350 -0.001 0.000 0.343 900 T C -2.447 172.264 174.700 0.018 0.000 1.146 900 T CA -1.758 60.267 62.100 -0.126 0.000 1.016 900 T CB 1.626 70.262 68.868 -0.387 0.000 1.046 900 T HN 0.468 nan 8.240 nan 0.000 0.496 901 P HA 0.587 nan 4.420 nan 0.000 0.317 901 P C -0.411 176.903 177.300 0.024 0.000 1.307 901 P CA -0.344 62.851 63.100 0.158 0.000 0.749 901 P CB 1.122 33.026 31.700 0.340 0.000 1.377 902 T N -1.337 113.235 114.554 0.030 0.000 2.916 902 T HA 0.513 4.862 4.350 -0.001 0.000 0.305 902 T C -0.064 174.568 174.700 -0.114 0.000 1.119 902 T CA -0.522 61.562 62.100 -0.027 0.000 1.008 902 T CB 0.273 69.211 68.868 0.116 0.000 1.129 902 T HN 0.245 nan 8.240 nan 0.000 0.480 903 F N 1.746 121.618 119.950 -0.130 0.000 2.765 903 F HA 0.528 5.055 4.527 -0.001 0.000 0.302 903 F C 0.493 176.365 175.800 0.120 0.000 1.111 903 F CA -1.222 56.758 58.000 -0.033 0.000 1.359 903 F CB -0.815 38.099 39.000 -0.143 0.000 1.097 903 F HN 0.237 nan 8.300 nan 0.000 0.577 904 N N 1.484 120.333 118.700 0.248 0.000 2.424 904 N HA 0.488 5.227 4.740 -0.001 0.000 0.257 904 N C 0.447 176.057 175.510 0.167 0.000 1.250 904 N CA 0.863 54.041 53.050 0.213 0.000 0.946 904 N CB 0.759 39.299 38.487 0.088 0.000 1.175 904 N HN 0.477 nan 8.380 nan 0.000 0.477 905 G N -1.436 107.438 108.800 0.123 0.000 2.907 905 G HA2 0.404 4.364 3.960 -0.001 0.000 0.686 905 G HA3 0.404 4.364 3.960 -0.001 0.000 0.686 905 G C 0.353 175.300 174.900 0.079 0.000 1.115 905 G CA 0.023 45.170 45.100 0.078 0.000 0.760 905 G HN 0.999 nan 8.290 nan 0.000 0.620 906 G N 1.636 110.465 108.800 0.048 0.000 2.611 906 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.301 906 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.301 906 G C 0.945 175.875 174.900 0.050 0.000 1.233 906 G CA 1.073 46.197 45.100 0.041 0.000 0.993 906 G HN 1.825 nan 8.290 nan 0.000 0.553 907 N N -0.017 118.711 118.700 0.047 0.000 2.322 907 N HA 0.183 4.923 4.740 -0.001 0.000 0.194 907 N C 0.559 176.102 175.510 0.055 0.000 1.126 907 N CA 0.503 53.578 53.050 0.041 0.000 0.845 907 N CB -0.189 38.311 38.487 0.023 0.000 0.976 907 N HN 0.664 nan 8.380 nan 0.000 0.475 908 C N 1.256 120.614 119.300 0.096 0.000 2.601 908 C HA 0.536 4.995 4.460 -0.001 0.000 0.409 908 C C 0.886 175.961 174.990 0.141 0.000 1.293 908 C CA -0.043 59.062 59.018 0.144 0.000 2.101 908 C CB -0.723 27.164 27.740 0.246 0.000 2.639 908 C HN 0.562 nan 8.230 nan 0.000 0.592 909 T N 1.668 116.279 114.554 0.095 0.000 2.865 909 T HA 0.611 4.961 4.350 -0.001 0.000 0.294 909 T C 0.672 175.276 174.700 -0.159 0.000 1.119 909 T CA -0.082 62.000 62.100 -0.030 0.000 1.007 909 T CB 1.350 70.165 68.868 -0.088 0.000 1.225 909 T HN 0.904 nan 8.240 nan 0.000 0.515 910 A N 0.159 122.611 122.820 -0.613 0.000 1.940 910 A HA -0.123 4.197 4.320 -0.001 0.000 0.219 910 A C 2.268 179.672 177.584 -0.301 0.000 1.176 910 A CA 2.074 53.659 52.037 -0.753 0.000 0.631 910 A CB -1.072 17.254 19.000 -1.122 0.000 0.814 910 A HN 0.933 nan 8.150 nan 0.000 0.446 911 Q N 0.179 119.780 119.800 -0.331 0.000 2.123 911 Q HA -0.190 4.150 4.340 -0.001 0.000 0.199 911 Q C 1.304 177.188 176.000 -0.194 0.000 0.966 911 Q CA 1.712 57.234 55.803 -0.467 0.000 0.845 911 Q CB -0.192 28.223 28.738 -0.539 0.000 0.907 911 Q HN 0.794 nan 8.270 nan 0.000 0.439 912 N N -0.536 118.103 118.700 -0.102 0.000 2.236 912 N HA -0.070 4.670 4.740 -0.001 0.000 0.196 912 N C 1.127 176.494 175.510 -0.239 0.000 1.114 912 N CA -0.097 52.846 53.050 -0.177 0.000 0.859 912 N CB -0.646 37.747 38.487 -0.155 0.000 0.982 912 N HN 0.215 nan 8.380 nan 0.000 0.493 913 F N 2.046 121.931 119.950 -0.107 0.000 2.202 913 F HA -0.215 4.312 4.527 -0.001 0.000 0.301 913 F C 1.874 177.671 175.800 -0.004 0.000 1.082 913 F CA 1.368 59.369 58.000 0.001 0.000 1.313 913 F CB -0.481 38.593 39.000 0.123 0.000 1.024 913 F HN 0.164 nan 8.300 nan 0.000 0.495 914 Y N 0.086 120.364 120.300 -0.037 0.000 2.241 914 Y HA -0.249 4.301 4.550 -0.001 0.000 0.286 914 Y C 2.066 177.924 175.900 -0.070 0.000 1.166 914 Y CA 1.387 59.446 58.100 -0.068 0.000 1.203 914 Y CB -1.517 36.948 38.460 0.009 0.000 0.977 914 Y HN 0.178 nan 8.280 nan 0.000 0.529 915 Q N 1.062 120.460 119.800 -0.670 0.000 2.046 915 Q HA -0.205 4.134 4.340 -0.001 0.000 0.200 915 Q C 2.230 178.101 176.000 -0.214 0.000 0.975 915 Q CA 1.717 57.301 55.803 -0.365 0.000 0.836 915 Q CB -0.495 27.976 28.738 -0.445 0.000 0.896 915 Q HN 0.796 nan 8.270 nan 0.000 0.428 916 E N 0.269 120.301 120.200 -0.280 0.000 2.118 916 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 916 E C 1.822 178.272 176.600 -0.249 0.000 0.992 916 E CA 0.660 56.934 56.400 -0.211 0.000 0.804 916 E CB -0.128 29.477 29.700 -0.160 0.000 0.741 916 E HN 0.210 nan 8.360 nan 0.000 0.458 917 F N 1.761 121.315 119.950 -0.661 0.000 2.095 917 F HA -0.176 4.350 4.527 -0.001 0.000 0.298 917 F C 2.223 177.926 175.800 -0.161 0.000 1.104 917 F CA 1.793 59.508 58.000 -0.475 0.000 1.232 917 F CB -0.218 38.484 39.000 -0.495 0.000 0.987 917 F HN -0.097 nan 8.300 nan 0.000 0.475 918 R N -0.372 120.015 120.500 -0.187 0.000 2.075 918 R HA -0.126 4.213 4.340 -0.001 0.000 0.232 918 R C 2.302 178.581 176.300 -0.035 0.000 1.126 918 R CA 1.797 57.850 56.100 -0.078 0.000 0.963 918 R CB -0.482 29.858 30.300 0.068 0.000 0.858 918 R HN 0.440 nan 8.270 nan 0.000 0.435 919 Q N -0.711 119.063 119.800 -0.043 0.000 2.250 919 Q HA 0.024 4.364 4.340 -0.001 0.000 0.200 919 Q C 0.910 176.900 176.000 -0.016 0.000 0.941 919 Q CA 1.050 56.849 55.803 -0.007 0.000 0.872 919 Q CB 0.413 29.150 28.738 -0.002 0.000 0.965 919 Q HN 0.427 nan 8.270 nan 0.000 0.480 920 N N -1.488 117.185 118.700 -0.045 0.000 2.672 920 N HA 0.006 4.746 4.740 -0.001 0.000 0.229 920 N C 1.525 176.971 175.510 -0.106 0.000 1.043 920 N CA 0.215 53.250 53.050 -0.025 0.000 0.932 920 N CB 0.466 38.987 38.487 0.057 0.000 1.500 920 N HN -0.150 nan 8.380 nan 0.000 0.445 921 V N 1.893 121.713 119.914 -0.157 0.000 2.270 921 V HA -0.141 3.979 4.120 -0.001 0.000 0.245 921 V C 2.099 178.186 176.094 -0.012 0.000 1.043 921 V CA 1.461 63.687 62.300 -0.123 0.000 1.014 921 V CB -0.523 31.357 31.823 0.096 0.000 0.645 921 V HN 0.256 nan 8.190 nan 0.000 0.447 922 I N 0.380 120.826 120.570 -0.207 0.000 2.127 922 I HA -0.162 4.008 4.170 -0.001 0.000 0.241 922 I C -0.122 175.981 176.117 -0.024 0.000 1.075 922 I CA 1.783 62.989 61.300 -0.157 0.000 1.334 922 I CB -1.572 36.175 38.000 -0.422 0.000 1.040 922 I HN 0.362 nan 8.210 nan 0.000 0.405 923 P HA -0.199 nan 4.420 nan 0.000 0.217 923 P C 1.713 179.046 177.300 0.054 0.000 1.150 923 P CA 1.480 64.579 63.100 -0.001 0.000 0.832 923 P CB -0.177 31.526 31.700 0.005 0.000 0.787 924 F N 0.647 120.566 119.950 -0.052 0.000 2.075 924 F HA -0.187 4.340 4.527 -0.001 0.000 0.297 924 F C 2.014 177.831 175.800 0.028 0.000 1.113 924 F CA 1.526 59.507 58.000 -0.032 0.000 1.218 924 F CB -0.905 38.025 39.000 -0.117 0.000 0.984 924 F HN -0.315 nan 8.300 nan 0.000 0.472 925 V N 0.536 120.482 119.914 0.054 0.000 2.307 925 V HA -0.250 3.870 4.120 -0.001 0.000 0.245 925 V C 2.036 178.167 176.094 0.062 0.000 1.045 925 V CA 2.290 64.641 62.300 0.086 0.000 1.024 925 V CB -0.673 31.341 31.823 0.318 0.000 0.651 925 V HN 0.350 nan 8.190 nan 0.000 0.449 926 E N 0.398 120.642 120.200 0.073 0.000 2.481 926 E HA -0.070 4.279 4.350 -0.001 0.000 0.195 926 E C 2.219 178.809 176.600 -0.017 0.000 1.047 926 E CA 0.935 57.375 56.400 0.067 0.000 0.867 926 E CB -0.039 29.718 29.700 0.096 0.000 0.858 926 E HN 0.729 nan 8.360 nan 0.000 0.513 927 S N 1.119 116.769 115.700 -0.084 0.000 2.406 927 S HA -0.128 4.342 4.470 -0.001 0.000 0.228 927 S C 1.954 176.437 174.600 -0.196 0.000 1.020 927 S CA 0.933 59.059 58.200 -0.122 0.000 0.965 927 S CB 0.092 63.215 63.200 -0.127 0.000 0.798 927 S HN 0.092 nan 8.310 nan 0.000 0.488 928 K N -0.732 119.476 120.400 -0.320 0.000 2.168 928 K HA 0.191 4.511 4.320 -0.001 0.000 0.201 928 K C -0.590 175.673 176.600 -0.562 0.000 1.049 928 K CA 0.229 56.188 56.287 -0.546 0.000 0.974 928 K CB 0.154 32.119 32.500 -0.892 0.000 0.792 928 K HN 0.400 nan 8.250 nan 0.000 0.463 929 Y N 0.182 120.447 120.300 -0.060 0.000 2.446 929 Y HA 0.288 4.837 4.550 -0.001 0.000 0.338 929 Y C -0.149 175.801 175.900 0.084 0.000 1.055 929 Y CA -1.155 56.952 58.100 0.012 0.000 1.101 929 Y CB 2.025 40.426 38.460 -0.098 0.000 1.221 929 Y HN -0.194 nan 8.280 nan 0.000 0.460 930 S N 2.264 118.192 115.700 0.380 0.000 2.485 930 S HA 0.280 4.749 4.470 -0.001 0.000 0.312 930 S C 0.120 174.852 174.600 0.220 0.000 1.102 930 S CA -0.505 57.833 58.200 0.231 0.000 1.066 930 S CB -0.898 62.412 63.200 0.184 0.000 1.102 930 S HN 0.807 nan 8.310 nan 0.000 0.519 931 T N 2.259 116.883 114.554 0.117 0.000 2.892 931 T HA 0.392 4.742 4.350 -0.001 0.000 0.280 931 T C 0.722 175.393 174.700 -0.048 0.000 1.004 931 T CA -0.469 61.691 62.100 0.100 0.000 0.950 931 T CB 0.122 69.090 68.868 0.168 0.000 1.309 931 T HN 0.454 nan 8.240 nan 0.000 0.592 932 Y N 0.437 120.758 120.300 0.034 0.000 2.583 932 Y HA 0.412 4.962 4.550 -0.000 0.000 0.293 932 Y C 1.833 177.747 175.900 0.024 0.000 1.157 932 Y CA 0.213 58.304 58.100 -0.015 0.000 1.315 932 Y CB -0.616 37.827 38.460 -0.028 0.000 1.021 932 Y HN 0.761 nan 8.280 nan 0.000 0.536 933 A N 0.771 123.676 122.820 0.142 0.000 2.491 933 A HA 0.043 4.362 4.320 -0.001 0.000 0.261 933 A C 1.118 178.716 177.584 0.023 0.000 1.101 933 A CA -0.178 51.907 52.037 0.080 0.000 0.772 933 A CB 0.098 19.129 19.000 0.052 0.000 1.043 933 A HN 0.549 nan 8.150 nan 0.000 0.501 934 E N 1.274 121.484 120.200 0.017 0.000 2.216 934 E HA -0.017 4.332 4.350 -0.001 0.000 0.192 934 E C 0.689 177.281 176.600 -0.014 0.000 0.988 934 E CA 1.109 57.502 56.400 -0.011 0.000 0.834 934 E CB 0.107 29.803 29.700 -0.007 0.000 0.772 934 E HN 0.812 nan 8.360 nan 0.000 0.479 935 S N -0.883 114.813 115.700 -0.007 0.000 2.651 935 S HA 0.264 4.734 4.470 -0.001 0.000 0.279 935 S C 0.240 174.827 174.600 -0.021 0.000 1.148 935 S CA -0.647 57.545 58.200 -0.013 0.000 0.837 935 S CB 1.665 64.860 63.200 -0.008 0.000 1.138 935 S HN 0.003 nan 8.310 nan 0.000 0.478 936 T N -1.345 113.193 114.554 -0.027 0.000 3.214 936 T HA 0.307 4.657 4.350 -0.001 0.000 0.264 936 T C 0.814 175.488 174.700 -0.044 0.000 1.012 936 T CA 0.166 62.238 62.100 -0.046 0.000 0.901 936 T CB -1.158 67.687 68.868 -0.039 0.000 1.070 936 T HN 0.975 nan 8.240 nan 0.000 0.561 937 T N -0.295 114.245 114.554 -0.024 0.000 2.813 937 T HA 0.254 4.604 4.350 -0.001 0.000 0.297 937 T C -1.609 173.083 174.700 -0.013 0.000 1.036 937 T CA -1.214 60.883 62.100 -0.005 0.000 1.044 937 T CB 0.636 69.511 68.868 0.011 0.000 0.993 937 T HN -0.153 nan 8.240 nan 0.000 0.535 938 P HA -0.145 nan 4.420 nan 0.000 0.216 938 P C 1.634 179.000 177.300 0.110 0.000 1.154 938 P CA 1.263 64.440 63.100 0.128 0.000 0.865 938 P CB -0.014 31.801 31.700 0.192 0.000 0.789 939 Q N -1.039 118.807 119.800 0.077 0.000 2.084 939 Q HA -0.065 4.275 4.340 -0.001 0.000 0.202 939 Q C 2.436 178.465 176.000 0.047 0.000 0.978 939 Q CA 1.960 57.805 55.803 0.071 0.000 0.844 939 Q CB -1.529 27.242 28.738 0.054 0.000 0.898 939 Q HN 0.262 nan 8.270 nan 0.000 0.426 940 G N 0.248 109.058 108.800 0.016 0.000 2.408 940 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.217 940 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.217 940 G C 1.397 176.288 174.900 -0.014 0.000 1.150 940 G CA 0.674 45.779 45.100 0.008 0.000 0.776 940 G HN 0.279 nan 8.290 nan 0.000 0.542 941 I N 1.298 121.802 120.570 -0.109 0.000 2.202 941 I HA -0.114 4.056 4.170 -0.001 0.000 0.242 941 I C 3.281 179.333 176.117 -0.109 0.000 1.091 941 I CA 0.952 62.106 61.300 -0.244 0.000 1.368 941 I CB -0.232 37.343 38.000 -0.709 0.000 1.058 941 I HN 0.220 nan 8.210 nan 0.000 0.410 942 A N 0.816 123.648 122.820 0.019 0.000 1.933 942 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 942 A C 2.470 180.140 177.584 0.143 0.000 1.175 942 A CA 1.839 53.993 52.037 0.195 0.000 0.628 942 A CB -0.815 18.334 19.000 0.249 0.000 0.814 942 A HN 0.438 nan 8.150 nan 0.000 0.444 943 A N -0.070 122.818 122.820 0.112 0.000 2.121 943 A HA 0.069 4.389 4.320 -0.001 0.000 0.218 943 A C 1.985 179.668 177.584 0.165 0.000 1.154 943 A CA 1.721 53.832 52.037 0.124 0.000 0.679 943 A CB -0.530 18.531 19.000 0.102 0.000 0.795 943 A HN 0.966 nan 8.150 nan 0.000 0.458 944 S N -0.641 115.163 115.700 0.174 0.000 2.602 944 S HA 0.106 4.575 4.470 -0.001 0.000 0.240 944 S C 1.391 176.118 174.600 0.211 0.000 0.992 944 S CA 0.081 58.445 58.200 0.274 0.000 0.971 944 S CB -0.181 63.191 63.200 0.287 0.000 0.855 944 S HN 0.754 nan 8.310 nan 0.000 0.481 945 R N 0.750 121.340 120.500 0.150 0.000 2.159 945 R HA 0.059 4.399 4.340 -0.001 0.000 0.237 945 R C 1.513 177.874 176.300 0.102 0.000 1.131 945 R CA 1.152 57.348 56.100 0.161 0.000 0.982 945 R CB -0.651 29.764 30.300 0.191 0.000 0.868 945 R HN 0.301 nan 8.270 nan 0.000 0.453 946 M N 1.345 120.886 119.600 -0.098 0.000 2.549 946 M HA -0.032 4.447 4.480 -0.001 0.000 0.260 946 M C 0.551 176.676 176.300 -0.290 0.000 1.076 946 M CA 1.229 56.406 55.300 -0.206 0.000 1.090 946 M CB -0.534 31.848 32.600 -0.363 0.000 1.418 946 M HN 0.312 nan 8.290 nan 0.000 0.486 947 H N -1.274 117.918 119.070 0.203 0.000 2.512 947 H HA 0.413 4.969 4.556 -0.001 0.000 0.276 947 H C -0.030 175.289 175.328 -0.016 0.000 1.126 947 H CA -0.062 55.994 56.048 0.013 0.000 1.060 947 H CB 0.493 30.141 29.762 -0.190 0.000 1.646 947 H HN 0.253 nan 8.280 nan 0.000 0.571 948 R N 0.451 121.152 120.500 0.335 0.000 2.628 948 R HA 0.559 4.898 4.340 -0.001 0.000 0.288 948 R C -0.769 175.938 176.300 0.679 0.000 0.980 948 R CA -0.633 55.735 56.100 0.447 0.000 0.891 948 R CB 1.931 32.480 30.300 0.415 0.000 1.188 948 R HN 0.309 nan 8.270 nan 0.000 0.450 949 G N 2.118 111.410 108.800 0.820 0.000 2.619 949 G HA2 0.631 4.590 3.960 -0.001 0.000 0.296 949 G HA3 0.631 4.590 3.960 -0.001 0.000 0.296 949 G C -2.101 173.235 174.900 0.725 0.000 1.334 949 G CA -0.432 45.137 45.100 0.782 0.000 0.934 949 G HN 0.407 nan 8.290 nan 0.000 0.476 950 F N 0.135 120.314 119.950 0.382 0.000 2.581 950 F HA 0.747 5.274 4.527 -0.001 0.000 0.311 950 F C 0.219 176.184 175.800 0.276 0.000 1.113 950 F CA -0.136 57.977 58.000 0.189 0.000 0.935 950 F CB 2.351 41.412 39.000 0.102 0.000 1.232 950 F HN 0.866 nan 8.300 nan 0.000 0.445 951 G N 1.410 110.105 108.800 -0.177 0.000 2.727 951 G HA2 0.729 4.688 3.960 -0.001 0.000 0.289 951 G HA3 0.729 4.688 3.960 -0.001 0.000 0.289 951 G C -1.214 173.666 174.900 -0.033 0.000 1.418 951 G CA -0.548 44.648 45.100 0.159 0.000 0.818 951 G HN 1.244 nan 8.290 nan 0.000 0.486 952 G N -1.829 107.060 108.800 0.148 0.000 2.355 952 G HA2 0.536 4.495 3.960 -0.001 0.000 0.296 952 G HA3 0.536 4.495 3.960 -0.001 0.000 0.296 952 G C -2.164 172.864 174.900 0.214 0.000 1.507 952 G CA -0.639 44.553 45.100 0.153 0.000 0.823 952 G HN 1.197 nan 8.290 nan 0.000 0.569 953 F N 1.742 121.691 119.950 -0.001 0.000 2.444 953 F HA 0.741 5.267 4.527 -0.001 0.000 0.342 953 F C 0.758 176.512 175.800 -0.078 0.000 1.121 953 F CA 0.889 58.783 58.000 -0.176 0.000 0.997 953 F CB 1.304 39.904 39.000 -0.666 0.000 1.130 953 F HN 2.153 nan 8.300 nan 0.000 0.454 954 A N 5.715 128.217 122.820 -0.532 0.000 5.167 954 A HA -0.314 4.006 4.320 -0.001 0.000 0.301 954 A C 1.471 178.933 177.584 -0.203 0.000 2.015 954 A CA 1.277 52.975 52.037 -0.565 0.000 0.715 954 A CB -1.532 16.756 19.000 -1.187 0.000 1.256 954 A HN 0.679 nan 8.150 nan 0.000 0.360 955 M N 0.463 119.973 119.600 -0.150 0.000 2.267 955 M HA -0.077 4.402 4.480 -0.001 0.000 0.263 955 M C 2.201 178.470 176.300 -0.052 0.000 1.063 955 M CA 2.156 57.366 55.300 -0.150 0.000 1.090 955 M CB -1.958 30.567 32.600 -0.126 0.000 1.392 955 M HN 1.042 nan 8.290 nan 0.000 0.422 956 G N -0.603 108.255 108.800 0.097 0.000 2.484 956 G HA2 0.011 3.971 3.960 -0.001 0.000 0.218 956 G HA3 0.011 3.971 3.960 -0.001 0.000 0.218 956 G C 1.567 176.547 174.900 0.133 0.000 1.130 956 G CA 0.793 45.983 45.100 0.151 0.000 0.784 956 G HN 0.542 nan 8.290 nan 0.000 0.543 957 G N 0.995 109.845 108.800 0.082 0.000 2.404 957 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.215 957 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.215 957 G C 1.665 176.652 174.900 0.145 0.000 1.174 957 G CA 0.784 45.944 45.100 0.101 0.000 0.780 957 G HN 0.322 nan 8.290 nan 0.000 0.537 958 L N 1.318 122.609 121.223 0.112 0.000 2.013 958 L HA -0.113 4.226 4.340 -0.001 0.000 0.212 958 L C 2.613 179.614 176.870 0.218 0.000 1.073 958 L CA 2.755 57.676 54.840 0.135 0.000 0.753 958 L CB -1.432 40.435 42.059 -0.321 0.000 0.890 958 L HN 0.235 nan 8.230 nan 0.000 0.432 959 T N -0.078 114.536 114.554 0.099 0.000 2.699 959 T HA -0.192 4.157 4.350 -0.001 0.000 0.268 959 T C 1.800 176.573 174.700 0.123 0.000 1.036 959 T CA 2.130 64.316 62.100 0.142 0.000 1.147 959 T CB -0.455 68.516 68.868 0.172 0.000 0.862 959 T HN 0.467 nan 8.240 nan 0.000 0.446 960 T N 0.454 115.099 114.554 0.153 0.000 2.720 960 T HA -0.128 4.222 4.350 -0.001 0.000 0.268 960 T C 1.596 176.253 174.700 -0.072 0.000 1.037 960 T CA 1.328 63.485 62.100 0.094 0.000 1.144 960 T CB -0.479 68.468 68.868 0.130 0.000 0.864 960 T HN 0.593 nan 8.240 nan 0.000 0.444 961 W N -0.041 121.250 121.300 -0.016 0.000 2.381 961 W HA -0.018 4.641 4.660 -0.001 0.000 0.301 961 W C 2.026 178.254 176.519 -0.485 0.000 1.205 961 W CA 0.122 57.283 57.345 -0.307 0.000 1.285 961 W CB -0.523 28.761 29.460 -0.294 0.000 1.133 961 W HN 0.257 nan 8.180 nan 0.000 0.521 962 Y N -0.319 119.970 120.300 -0.018 0.000 2.293 962 Y HA -0.209 4.341 4.550 -0.001 0.000 0.291 962 Y C 2.353 178.075 175.900 -0.296 0.000 1.137 962 Y CA 1.218 59.240 58.100 -0.130 0.000 1.202 962 Y CB -0.996 37.501 38.460 0.063 0.000 0.990 962 Y HN -0.267 nan 8.280 nan 0.000 0.537 963 V N 0.060 119.911 119.914 -0.104 0.000 2.295 963 V HA -0.388 3.731 4.120 -0.001 0.000 0.246 963 V C 2.395 178.401 176.094 -0.146 0.000 1.049 963 V CA 2.148 64.342 62.300 -0.176 0.000 1.024 963 V CB -0.601 30.877 31.823 -0.574 0.000 0.648 963 V HN 0.480 nan 8.190 nan 0.000 0.447 964 M N 0.571 119.991 119.600 -0.301 0.000 2.080 964 M HA -0.171 4.309 4.480 -0.001 0.000 0.260 964 M C 2.139 178.145 176.300 -0.489 0.000 1.068 964 M CA 2.682 57.577 55.300 -0.676 0.000 1.109 964 M CB -0.151 31.780 32.600 -1.116 0.000 1.342 964 M HN 0.367 nan 8.290 nan 0.000 0.405 965 V N -1.759 117.851 119.914 -0.507 0.000 2.809 965 V HA -0.085 4.035 4.120 -0.001 0.000 0.256 965 V C 1.348 177.203 176.094 -0.398 0.000 1.080 965 V CA 1.765 63.779 62.300 -0.476 0.000 1.102 965 V CB -1.055 30.429 31.823 -0.565 0.000 0.705 965 V HN 0.523 nan 8.190 nan 0.000 0.475 966 N N -0.641 117.804 118.700 -0.426 0.000 2.254 966 N HA 0.165 4.905 4.740 -0.001 0.000 0.190 966 N C 0.556 175.939 175.510 -0.213 0.000 1.107 966 N CA 1.001 53.807 53.050 -0.407 0.000 0.869 966 N CB 0.768 38.743 38.487 -0.853 0.000 0.983 966 N HN 0.575 nan 8.380 nan 0.000 0.487 967 C N 0.532 119.764 119.300 -0.114 0.000 3.245 967 C HA 0.364 4.824 4.460 -0.001 0.000 0.254 967 C C 1.999 177.073 174.990 0.139 0.000 1.931 967 C CA -0.593 58.438 59.018 0.021 0.000 1.726 967 C CB -1.073 26.805 27.740 0.230 0.000 3.348 967 C HN 0.299 nan 8.230 nan 0.000 0.458 968 L N 2.008 123.263 121.223 0.053 0.000 2.187 968 L HA -0.160 4.180 4.340 -0.001 0.000 0.213 968 L C 2.497 179.452 176.870 0.143 0.000 1.100 968 L CA 1.923 56.840 54.840 0.128 0.000 0.765 968 L CB -0.173 41.863 42.059 -0.037 0.000 0.904 968 L HN 0.534 nan 8.230 nan 0.000 0.437 969 D N -1.239 119.195 120.400 0.057 0.000 2.218 969 D HA -0.255 4.384 4.640 -0.001 0.000 0.204 969 D C 1.577 178.066 176.300 0.316 0.000 0.976 969 D CA 1.530 55.589 54.000 0.099 0.000 0.853 969 D CB -0.251 40.527 40.800 -0.036 0.000 0.939 969 D HN 0.310 nan 8.370 nan 0.000 0.481 970 Y N -0.044 120.334 120.300 0.130 0.000 2.462 970 Y HA 0.364 4.913 4.550 -0.001 0.000 0.253 970 Y C 0.598 176.620 175.900 0.204 0.000 1.095 970 Y CA -0.768 57.415 58.100 0.138 0.000 1.283 970 Y CB 0.803 39.318 38.460 0.091 0.000 1.138 970 Y HN -0.195 nan 8.280 nan 0.000 0.522 971 V N -0.396 119.760 119.914 0.403 0.000 2.686 971 V HA 0.646 4.766 4.120 -0.001 0.000 0.306 971 V C 0.361 176.563 176.094 0.180 0.000 1.065 971 V CA -0.367 62.117 62.300 0.306 0.000 0.894 971 V CB 1.553 33.581 31.823 0.341 0.000 1.004 971 V HN 0.052 nan 8.190 nan 0.000 0.424 972 A N 3.225 126.090 122.820 0.074 0.000 2.167 972 A HA 0.420 4.740 4.320 -0.001 0.000 0.208 972 A C 0.155 177.565 177.584 -0.290 0.000 1.198 972 A CA 0.586 52.634 52.037 0.018 0.000 0.863 972 A CB 0.267 19.304 19.000 0.062 0.000 0.904 972 A HN 0.665 nan 8.150 nan 0.000 0.484 973 Y N -1.032 119.009 120.300 -0.432 0.000 2.364 973 Y HA 0.627 5.176 4.550 -0.001 0.000 0.340 973 Y C -0.956 174.517 175.900 -0.710 0.000 0.975 973 Y CA -1.036 56.699 58.100 -0.607 0.000 1.089 973 Y CB 1.426 39.248 38.460 -1.063 0.000 1.192 973 Y HN 0.132 nan 8.280 nan 0.000 0.454 974 F N 3.496 123.568 119.950 0.204 0.000 2.529 974 F HA 0.512 5.039 4.527 -0.001 0.000 0.320 974 F C -0.060 176.033 175.800 0.489 0.000 1.118 974 F CA -0.937 57.263 58.000 0.334 0.000 0.915 974 F CB 1.965 41.043 39.000 0.131 0.000 1.161 974 F HN 0.319 nan 8.300 nan 0.000 0.445 975 M N 6.125 126.127 119.600 0.670 0.000 2.488 975 M HA 0.320 4.800 4.480 -0.001 0.000 0.204 975 M C -2.852 173.647 176.300 0.331 0.000 0.969 975 M CA -1.801 53.844 55.300 0.574 0.000 0.720 975 M CB 0.858 33.807 32.600 0.583 0.000 1.427 975 M HN 0.128 nan 8.290 nan 0.000 0.427 976 P HA 0.212 nan 4.420 nan 0.000 0.276 976 P C -1.338 176.079 177.300 0.195 0.000 1.243 976 P CA 0.078 63.149 63.100 -0.048 0.000 0.768 976 P CB 0.637 31.924 31.700 -0.689 0.000 0.856 977 L N 2.756 124.126 121.223 0.244 0.000 2.319 977 L HA 0.266 4.606 4.340 -0.001 0.000 0.281 977 L C 0.590 177.668 176.870 0.348 0.000 1.005 977 L CA -0.678 54.359 54.840 0.328 0.000 0.828 977 L CB 1.156 43.404 42.059 0.315 0.000 1.227 977 L HN 0.351 nan 8.230 nan 0.000 0.415 978 S N 1.717 117.640 115.700 0.372 0.000 3.631 978 S HA -0.141 4.329 4.470 -0.001 0.000 0.366 978 S C 0.220 174.983 174.600 0.273 0.000 0.993 978 S CA 0.721 59.134 58.200 0.355 0.000 1.167 978 S CB -1.046 62.391 63.200 0.394 0.000 0.909 978 S HN 1.081 nan 8.310 nan 0.000 0.478 979 G N 0.627 109.625 108.800 0.329 0.000 2.759 979 G HA2 0.568 4.528 3.960 -0.001 0.000 0.297 979 G HA3 0.568 4.528 3.960 -0.001 0.000 0.297 979 G C -1.237 173.975 174.900 0.519 0.000 1.434 979 G CA -0.424 44.870 45.100 0.323 0.000 0.980 979 G HN 0.262 nan 8.290 nan 0.000 0.531 980 D N -0.525 120.122 120.400 0.411 0.000 2.440 980 D HA 0.350 4.989 4.640 -0.001 0.000 0.258 980 D C -1.000 175.375 176.300 0.125 0.000 1.092 980 D CA -0.842 53.317 54.000 0.266 0.000 1.016 980 D CB 1.805 42.739 40.800 0.224 0.000 1.141 980 D HN 0.200 nan 8.370 nan 0.000 0.552 981 Y N 0.655 120.663 120.300 -0.487 0.000 2.425 981 Y HA 0.265 4.815 4.550 -0.001 0.000 0.347 981 Y C -0.997 174.989 175.900 0.143 0.000 0.976 981 Y CA -1.808 56.087 58.100 -0.341 0.000 1.190 981 Y CB 0.300 38.299 38.460 -0.769 0.000 1.136 981 Y HN 0.257 nan 8.280 nan 0.000 0.517 982 W N 8.200 129.519 121.300 0.032 0.000 2.072 982 W HA 0.243 4.903 4.660 -0.001 0.000 0.413 982 W C -1.135 175.309 176.519 -0.125 0.000 0.865 982 W CA -1.113 56.206 57.345 -0.045 0.000 1.579 982 W CB -1.110 28.405 29.460 0.092 0.000 1.720 982 W HN 0.540 nan 8.180 nan 0.000 0.301 983 Y N 1.542 121.546 120.300 -0.493 0.000 2.347 983 Y HA 0.522 5.071 4.550 -0.001 0.000 0.339 983 Y C 0.118 175.739 175.900 -0.464 0.000 1.152 983 Y CA -0.254 57.511 58.100 -0.558 0.000 1.321 983 Y CB 0.760 38.605 38.460 -1.025 0.000 1.137 983 Y HN 0.443 nan 8.280 nan 0.000 0.486 984 G N 3.360 111.842 108.800 -0.529 0.000 2.348 984 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.606 984 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.606 984 G C -0.674 174.062 174.900 -0.273 0.000 1.466 984 G CA -0.828 44.015 45.100 -0.428 0.000 0.950 984 G HN 0.394 nan 8.290 nan 0.000 0.657 985 N N -0.435 118.129 118.700 -0.227 0.000 2.336 985 N HA 0.197 4.936 4.740 -0.001 0.000 0.189 985 N C 0.839 176.264 175.510 -0.141 0.000 1.113 985 N CA 0.979 53.925 53.050 -0.173 0.000 0.858 985 N CB 0.599 38.995 38.487 -0.151 0.000 0.970 985 N HN 1.122 nan 8.380 nan 0.000 0.471 986 S N -1.615 114.001 115.700 -0.140 0.000 2.625 986 S HA 0.487 4.957 4.470 -0.001 0.000 0.271 986 S C -2.569 171.965 174.600 -0.110 0.000 1.161 986 S CA -1.056 57.077 58.200 -0.111 0.000 0.820 986 S CB 2.488 65.633 63.200 -0.092 0.000 1.137 986 S HN -0.317 nan 8.310 nan 0.000 0.470 987 P HA -0.036 nan 4.420 nan 0.000 0.218 987 P C 1.135 178.388 177.300 -0.079 0.000 1.149 987 P CA 1.267 64.314 63.100 -0.088 0.000 0.817 987 P CB -0.002 31.655 31.700 -0.072 0.000 0.785 988 Q N -0.357 119.402 119.800 -0.067 0.000 2.084 988 Q HA -0.153 4.187 4.340 -0.001 0.000 0.202 988 Q C 1.804 177.767 176.000 -0.061 0.000 0.978 988 Q CA 1.543 57.314 55.803 -0.055 0.000 0.844 988 Q CB -1.119 27.592 28.738 -0.046 0.000 0.898 988 Q HN 0.261 nan 8.270 nan 0.000 0.426 989 D N 0.269 120.619 120.400 -0.083 0.000 2.117 989 D HA -0.134 4.506 4.640 -0.001 0.000 0.197 989 D C 1.541 177.803 176.300 -0.062 0.000 0.987 989 D CA 1.142 55.086 54.000 -0.094 0.000 0.829 989 D CB -0.037 40.666 40.800 -0.160 0.000 0.961 989 D HN 0.238 nan 8.370 nan 0.000 0.460 990 K N 0.582 120.931 120.400 -0.084 0.000 2.002 990 K HA -0.050 4.270 4.320 -0.001 0.000 0.209 990 K C 2.196 178.814 176.600 0.030 0.000 1.048 990 K CA 1.277 57.546 56.287 -0.031 0.000 0.930 990 K CB -0.193 32.247 32.500 -0.100 0.000 0.714 990 K HN 0.039 nan 8.250 nan 0.000 0.438 991 A N 2.126 124.918 122.820 -0.046 0.000 1.908 991 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 991 A C 1.821 179.368 177.584 -0.061 0.000 1.181 991 A CA 1.813 53.816 52.037 -0.056 0.000 0.627 991 A CB -0.560 18.413 19.000 -0.044 0.000 0.818 991 A HN 0.245 nan 8.150 nan 0.000 0.445 992 N N -0.118 118.553 118.700 -0.049 0.000 2.244 992 N HA -0.110 4.630 4.740 -0.001 0.000 0.183 992 N C 1.981 177.456 175.510 -0.058 0.000 1.016 992 N CA 1.424 54.435 53.050 -0.064 0.000 0.866 992 N CB -0.476 37.986 38.487 -0.041 0.000 0.980 992 N HN 0.509 nan 8.380 nan 0.000 0.430 993 S N 0.651 116.364 115.700 0.021 0.000 2.368 993 S HA 0.026 4.496 4.470 -0.001 0.000 0.224 993 S C 1.976 176.529 174.600 -0.079 0.000 1.029 993 S CA 0.551 58.785 58.200 0.057 0.000 0.988 993 S CB -0.179 63.196 63.200 0.291 0.000 0.838 993 S HN 0.210 nan 8.310 nan 0.000 0.462 994 I N 1.745 122.253 120.570 -0.104 0.000 2.179 994 I HA -0.154 4.016 4.170 -0.001 0.000 0.242 994 I C 2.875 178.804 176.117 -0.314 0.000 1.088 994 I CA 1.132 62.294 61.300 -0.231 0.000 1.357 994 I CB -0.593 37.301 38.000 -0.176 0.000 1.051 994 I HN 0.395 nan 8.210 nan 0.000 0.409 995 A N 0.556 123.156 122.820 -0.366 0.000 1.883 995 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 995 A C 2.207 179.543 177.584 -0.413 0.000 1.186 995 A CA 2.006 53.632 52.037 -0.685 0.000 0.624 995 A CB -0.681 17.858 19.000 -0.768 0.000 0.822 995 A HN 0.478 nan 8.150 nan 0.000 0.444 996 E N -0.400 119.656 120.200 -0.239 0.000 2.106 996 E HA -0.066 4.284 4.350 -0.001 0.000 0.192 996 E C 2.285 178.786 176.600 -0.164 0.000 0.984 996 E CA 0.848 57.159 56.400 -0.149 0.000 0.806 996 E CB -0.282 29.363 29.700 -0.093 0.000 0.750 996 E HN 0.637 nan 8.360 nan 0.000 0.458 997 A N 1.124 123.815 122.820 -0.215 0.000 1.902 997 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 997 A C 2.165 179.601 177.584 -0.246 0.000 1.181 997 A CA 1.044 52.941 52.037 -0.232 0.000 0.623 997 A CB -0.538 18.288 19.000 -0.291 0.000 0.818 997 A HN 0.132 nan 8.150 nan 0.000 0.443 998 I N 0.149 120.526 120.570 -0.322 0.000 2.179 998 I HA -0.318 3.851 4.170 -0.001 0.000 0.242 998 I C 2.272 178.297 176.117 -0.152 0.000 1.088 998 I CA 1.728 62.822 61.300 -0.344 0.000 1.357 998 I CB -0.601 37.094 38.000 -0.509 0.000 1.051 998 I HN 0.454 nan 8.210 nan 0.000 0.409 999 N N 0.313 118.959 118.700 -0.089 0.000 2.069 999 N HA -0.182 4.557 4.740 -0.001 0.000 0.191 999 N C 1.949 177.428 175.510 -0.051 0.000 1.031 999 N CA 0.856 53.889 53.050 -0.029 0.000 0.852 999 N CB -0.087 38.398 38.487 -0.003 0.000 1.018 999 N HN 0.228 nan 8.380 nan 0.000 0.423 1000 R N 0.928 121.384 120.500 -0.075 0.000 2.096 1000 R HA -0.074 4.265 4.340 -0.001 0.000 0.235 1000 R C 2.500 178.763 176.300 -0.062 0.000 1.127 1000 R CA 1.272 57.332 56.100 -0.067 0.000 0.968 1000 R CB -0.869 29.382 30.300 -0.082 0.000 0.861 1000 R HN 0.386 nan 8.270 nan 0.000 0.440 1001 S N -0.750 114.902 115.700 -0.079 0.000 2.423 1001 S HA -0.044 4.426 4.470 -0.001 0.000 0.231 1001 S C 1.608 176.194 174.600 -0.024 0.000 1.014 1001 S CA 1.174 59.340 58.200 -0.057 0.000 0.965 1001 S CB -0.133 63.021 63.200 -0.077 0.000 0.785 1001 S HN 0.510 nan 8.310 nan 0.000 0.495 1002 G N 0.815 109.600 108.800 -0.024 0.000 2.168 1002 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.263 1002 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.263 1002 G C 0.009 174.915 174.900 0.011 0.000 0.977 1002 G CA 0.513 45.609 45.100 -0.007 0.000 0.659 1002 G HN 0.591 nan 8.290 nan 0.000 0.533 1003 L N 1.470 122.711 121.223 0.029 0.000 2.439 1003 L HA 0.483 4.822 4.340 -0.001 0.000 0.269 1003 L C 1.524 178.444 176.870 0.084 0.000 1.179 1003 L CA 0.119 55.004 54.840 0.075 0.000 0.828 1003 L CB 1.029 43.180 42.059 0.154 0.000 1.106 1003 L HN 0.434 nan 8.230 nan 0.000 0.467 1004 S N 1.300 117.014 115.700 0.023 0.000 2.632 1004 S HA 0.177 4.647 4.470 -0.001 0.000 0.267 1004 S C 0.712 175.203 174.600 -0.182 0.000 1.276 1004 S CA -0.650 57.522 58.200 -0.048 0.000 0.998 1004 S CB 0.979 64.137 63.200 -0.071 0.000 0.953 1004 S HN 0.606 nan 8.310 nan 0.000 0.547 1005 K N 0.189 120.418 120.400 -0.286 0.000 2.442 1005 K HA 0.055 4.374 4.320 -0.001 0.000 0.198 1005 K C 1.355 177.504 176.600 -0.752 0.000 1.044 1005 K CA 0.564 56.482 56.287 -0.614 0.000 0.948 1005 K CB -0.065 32.225 32.500 -0.349 0.000 0.762 1005 K HN 0.363 nan 8.250 nan 0.000 0.472 1006 R N 0.811 121.040 120.500 -0.452 0.000 2.334 1006 R HA 0.053 4.393 4.340 -0.001 0.000 0.220 1006 R C 0.348 176.468 176.300 -0.299 0.000 0.917 1006 R CA 0.488 56.401 56.100 -0.310 0.000 1.073 1006 R CB 0.171 30.427 30.300 -0.073 0.000 1.056 1006 R HN 0.346 nan 8.270 nan 0.000 0.506 1007 E N -0.396 119.508 120.200 -0.494 0.000 2.630 1007 E HA 0.100 4.449 4.350 -0.001 0.000 0.218 1007 E C -0.901 175.551 176.600 -0.247 0.000 0.977 1007 E CA -0.135 56.138 56.400 -0.211 0.000 1.038 1007 E CB 0.688 30.365 29.700 -0.037 0.000 1.051 1007 E HN 0.196 nan 8.360 nan 0.000 0.487 1008 Y N -2.146 117.758 120.300 -0.660 0.000 2.581 1008 Y HA 0.658 5.208 4.550 -0.001 0.000 0.337 1008 Y C -1.309 173.966 175.900 -1.041 0.000 1.108 1008 Y CA -1.797 55.998 58.100 -0.509 0.000 1.033 1008 Y CB 0.894 39.264 38.460 -0.150 0.000 1.318 1008 Y HN -0.260 nan 8.280 nan 0.000 0.459 1009 F N 1.204 121.060 119.950 -0.156 0.000 2.588 1009 F HA 0.649 5.175 4.527 -0.001 0.000 0.314 1009 F C -1.202 174.630 175.800 0.054 0.000 1.134 1009 F CA -1.148 56.623 58.000 -0.382 0.000 0.961 1009 F CB 2.486 40.866 39.000 -1.034 0.000 1.239 1009 F HN 0.434 nan 8.300 nan 0.000 0.448 1010 V N 3.669 123.811 119.914 0.381 0.000 2.407 1010 V HA 0.365 4.484 4.120 -0.001 0.000 0.291 1010 V C -1.278 175.274 176.094 0.763 0.000 1.018 1010 V CA -0.679 61.952 62.300 0.552 0.000 0.842 1010 V CB 1.811 33.877 31.823 0.404 0.000 0.996 1010 V HN 0.558 nan 8.190 nan 0.000 0.426 1011 F N 5.132 125.494 119.950 0.687 0.000 2.359 1011 F HA 0.790 5.317 4.527 -0.001 0.000 0.370 1011 F C 0.458 176.541 175.800 0.472 0.000 1.077 1011 F CA -0.994 57.413 58.000 0.678 0.000 1.136 1011 F CB 0.733 40.226 39.000 0.822 0.000 1.387 1011 F HN 0.568 nan 8.300 nan 0.000 0.468 1012 A N 3.688 126.884 122.820 0.626 0.000 2.286 1012 A HA 0.926 5.246 4.320 -0.001 0.000 0.286 1012 A C -0.723 177.211 177.584 0.584 0.000 1.097 1012 A CA 0.145 52.507 52.037 0.540 0.000 0.821 1012 A CB 0.608 19.881 19.000 0.455 0.000 1.076 1012 A HN 1.176 nan 8.150 nan 0.000 0.490 1013 A N 0.207 123.303 122.820 0.460 0.000 2.594 1013 A HA 0.832 5.152 4.320 -0.001 0.000 0.295 1013 A C -0.393 177.223 177.584 0.053 0.000 1.071 1013 A CA 0.201 52.321 52.037 0.139 0.000 0.685 1013 A CB 1.465 20.459 19.000 -0.009 0.000 1.285 1013 A HN 1.603 nan 8.150 nan 0.000 0.405 1014 T N -0.780 113.572 114.554 -0.337 0.000 2.648 1014 T HA 0.701 5.050 4.350 -0.001 0.000 0.304 1014 T C -0.136 174.261 174.700 -0.506 0.000 1.312 1014 T CA 0.241 62.220 62.100 -0.201 0.000 1.023 1014 T CB 1.356 70.283 68.868 0.097 0.000 1.612 1014 T HN 1.834 nan 8.240 nan 0.000 0.487 1015 G N 0.462 109.152 108.800 -0.183 0.000 2.417 1015 G HA2 0.480 4.439 3.960 -0.001 0.000 0.334 1015 G HA3 0.480 4.439 3.960 -0.001 0.000 0.334 1015 G C 1.093 175.822 174.900 -0.286 0.000 1.150 1015 G CA 0.255 45.208 45.100 -0.246 0.000 0.923 1015 G HN 0.932 nan 8.290 nan 0.000 0.485 1016 S N -0.215 115.321 115.700 -0.273 0.000 2.481 1016 S HA -0.028 4.441 4.470 -0.001 0.000 0.231 1016 S C 0.976 175.636 174.600 0.100 0.000 0.996 1016 S CA 0.979 59.139 58.200 -0.068 0.000 0.942 1016 S CB 0.112 63.296 63.200 -0.028 0.000 0.768 1016 S HN 0.503 nan 8.310 nan 0.000 0.520 1017 E N 1.301 121.514 120.200 0.022 0.000 2.451 1017 E HA 0.220 4.569 4.350 -0.001 0.000 0.194 1017 E C -0.641 176.030 176.600 0.118 0.000 1.027 1017 E CA -0.056 56.383 56.400 0.065 0.000 0.914 1017 E CB 0.080 29.790 29.700 0.017 0.000 1.054 1017 E HN 0.534 nan 8.360 nan 0.000 0.461 1018 D N 1.240 121.737 120.400 0.162 0.000 2.232 1018 D HA 0.079 4.719 4.640 -0.001 0.000 0.242 1018 D C 1.726 178.185 176.300 0.265 0.000 1.093 1018 D CA -0.366 53.785 54.000 0.252 0.000 0.845 1018 D CB 1.148 42.118 40.800 0.284 0.000 1.124 1018 D HN 0.022 nan 8.370 nan 0.000 0.467 1019 I N 1.651 122.341 120.570 0.199 0.000 2.399 1019 I HA -0.256 3.914 4.170 -0.001 0.000 0.254 1019 I C 1.803 178.047 176.117 0.211 0.000 1.146 1019 I CA 1.312 62.698 61.300 0.144 0.000 1.412 1019 I CB -0.330 37.685 38.000 0.024 0.000 1.076 1019 I HN 0.264 nan 8.210 nan 0.000 0.432 1020 A N 0.395 123.399 122.820 0.308 0.000 2.067 1020 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 1020 A C 2.274 180.087 177.584 0.382 0.000 1.158 1020 A CA 1.116 53.359 52.037 0.344 0.000 0.661 1020 A CB -1.041 18.201 19.000 0.404 0.000 0.801 1020 A HN 0.639 nan 8.150 nan 0.000 0.452 1021 Y N 0.879 121.312 120.300 0.222 0.000 2.207 1021 Y HA -0.187 4.363 4.550 -0.001 0.000 0.287 1021 Y C 2.610 178.612 175.900 0.171 0.000 1.156 1021 Y CA 0.711 58.945 58.100 0.224 0.000 1.182 1021 Y CB -0.956 37.596 38.460 0.153 0.000 0.979 1021 Y HN 0.346 nan 8.280 nan 0.000 0.521 1022 A N 0.211 123.142 122.820 0.185 0.000 1.972 1022 A HA -0.212 4.108 4.320 -0.001 0.000 0.219 1022 A C 2.074 179.690 177.584 0.052 0.000 1.169 1022 A CA 1.924 53.981 52.037 0.034 0.000 0.635 1022 A CB -0.496 18.518 19.000 0.023 0.000 0.810 1022 A HN 0.542 nan 8.150 nan 0.000 0.446 1023 N N -1.093 117.679 118.700 0.120 0.000 2.402 1023 N HA 0.093 4.833 4.740 -0.001 0.000 0.174 1023 N C 1.714 177.288 175.510 0.107 0.000 1.027 1023 N CA 0.947 54.056 53.050 0.099 0.000 0.891 1023 N CB -0.281 38.293 38.487 0.146 0.000 1.016 1023 N HN 0.493 nan 8.380 nan 0.000 0.439 1024 M N 0.546 120.259 119.600 0.188 0.000 2.132 1024 M HA -0.100 4.380 4.480 -0.001 0.000 0.263 1024 M C 1.804 178.105 176.300 0.001 0.000 1.065 1024 M CA 1.195 56.569 55.300 0.123 0.000 1.122 1024 M CB -0.308 32.435 32.600 0.239 0.000 1.365 1024 M HN 0.035 nan 8.290 nan 0.000 0.411 1025 N N 0.288 119.079 118.700 0.151 0.000 2.084 1025 N HA -0.108 4.632 4.740 -0.001 0.000 0.190 1025 N C -1.090 174.416 175.510 -0.006 0.000 1.030 1025 N CA 1.602 54.729 53.050 0.129 0.000 0.849 1025 N CB -0.912 37.669 38.487 0.158 0.000 1.012 1025 N HN 0.068 nan 8.380 nan 0.000 0.423 1026 P HA -0.165 nan 4.420 nan 0.000 0.216 1026 P C 1.107 178.371 177.300 -0.061 0.000 1.150 1026 P CA 1.197 64.271 63.100 -0.043 0.000 0.837 1026 P CB -0.076 31.596 31.700 -0.047 0.000 0.786 1027 Q N -0.542 119.206 119.800 -0.085 0.000 2.079 1027 Q HA -0.138 4.202 4.340 -0.001 0.000 0.200 1027 Q C 1.941 177.876 176.000 -0.109 0.000 0.974 1027 Q CA 1.295 57.021 55.803 -0.129 0.000 0.840 1027 Q CB -0.347 28.266 28.738 -0.208 0.000 0.898 1027 Q HN 0.076 nan 8.270 nan 0.000 0.430 1028 I N 1.479 121.976 120.570 -0.120 0.000 2.226 1028 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 1028 I C 2.218 178.358 176.117 0.040 0.000 1.100 1028 I CA 1.370 62.650 61.300 -0.034 0.000 1.374 1028 I CB -1.190 36.600 38.000 -0.350 0.000 1.057 1028 I HN 0.307 nan 8.210 nan 0.000 0.413 1029 E N 0.876 121.064 120.200 -0.020 0.000 2.110 1029 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 1029 E C 2.326 178.937 176.600 0.019 0.000 0.988 1029 E CA 1.366 57.760 56.400 -0.010 0.000 0.804 1029 E CB -0.181 29.504 29.700 -0.025 0.000 0.745 1029 E HN 0.460 nan 8.360 nan 0.000 0.458 1030 A N 1.049 123.870 122.820 0.001 0.000 1.902 1030 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 1030 A C 2.291 179.899 177.584 0.039 0.000 1.181 1030 A CA 1.600 53.640 52.037 0.005 0.000 0.623 1030 A CB -0.515 18.468 19.000 -0.029 0.000 0.818 1030 A HN 0.167 nan 8.150 nan 0.000 0.443 1031 M N -0.682 118.937 119.600 0.031 0.000 2.159 1031 M HA -0.169 4.310 4.480 -0.001 0.000 0.263 1031 M C 2.075 178.503 176.300 0.213 0.000 1.063 1031 M CA 1.653 56.968 55.300 0.025 0.000 1.110 1031 M CB -0.340 32.082 32.600 -0.297 0.000 1.374 1031 M HN 0.307 nan 8.290 nan 0.000 0.411 1032 K N 0.313 120.898 120.400 0.309 0.000 2.152 1032 K HA -0.106 4.214 4.320 -0.001 0.000 0.206 1032 K C 1.941 178.684 176.600 0.239 0.000 1.048 1032 K CA 1.416 57.911 56.287 0.347 0.000 0.933 1032 K CB -0.245 32.342 32.500 0.146 0.000 0.721 1032 K HN 0.323 nan 8.250 nan 0.000 0.447 1033 A N 1.127 124.042 122.820 0.159 0.000 2.168 1033 A HA 0.020 4.339 4.320 -0.001 0.000 0.215 1033 A C 0.906 178.578 177.584 0.147 0.000 1.152 1033 A CA 0.374 52.484 52.037 0.122 0.000 0.716 1033 A CB -0.300 18.745 19.000 0.074 0.000 0.794 1033 A HN 0.111 nan 8.150 nan 0.000 0.465 1034 L N 0.373 121.720 121.223 0.206 0.000 2.439 1034 L HA 0.149 4.489 4.340 -0.001 0.000 0.269 1034 L C -0.990 176.022 176.870 0.236 0.000 1.179 1034 L CA -1.539 53.448 54.840 0.246 0.000 0.828 1034 L CB 0.554 42.795 42.059 0.304 0.000 1.106 1034 L HN 0.115 nan 8.230 nan 0.000 0.467 1035 P HA -0.127 nan 4.420 nan 0.000 0.226 1035 P C 0.823 178.074 177.300 -0.082 0.000 1.153 1035 P CA 1.263 64.369 63.100 0.010 0.000 0.777 1035 P CB 0.061 31.702 31.700 -0.099 0.000 0.794 1036 H N -1.386 117.608 119.070 -0.127 0.000 2.524 1036 H HA 0.126 4.682 4.556 -0.001 0.000 0.282 1036 H C 0.171 175.192 175.328 -0.511 0.000 1.016 1036 H CA 0.651 56.496 56.048 -0.338 0.000 1.270 1036 H CB -0.605 28.812 29.762 -0.574 0.000 1.394 1036 H HN 0.149 nan 8.280 nan 0.000 0.568 1037 F N 0.518 120.566 119.950 0.163 0.000 2.529 1037 F HA 0.299 4.825 4.527 -0.001 0.000 0.320 1037 F C -0.618 175.305 175.800 0.204 0.000 1.118 1037 F CA -1.393 56.693 58.000 0.142 0.000 0.915 1037 F CB 1.643 40.672 39.000 0.049 0.000 1.161 1037 F HN -0.160 nan 8.300 nan 0.000 0.445 1038 D N 2.452 123.083 120.400 0.385 0.000 2.414 1038 D HA 0.098 4.737 4.640 -0.001 0.000 0.232 1038 D C -1.054 175.491 176.300 0.409 0.000 1.070 1038 D CA -0.251 53.938 54.000 0.314 0.000 0.839 1038 D CB 0.911 41.811 40.800 0.166 0.000 1.079 1038 D HN 0.395 nan 8.370 nan 0.000 0.521 1039 Y N 2.510 123.001 120.300 0.317 0.000 2.436 1039 Y HA 0.387 4.936 4.550 -0.001 0.000 0.343 1039 Y C 0.097 176.137 175.900 0.232 0.000 1.008 1039 Y CA 0.477 58.748 58.100 0.285 0.000 1.241 1039 Y CB 0.651 39.222 38.460 0.186 0.000 1.153 1039 Y HN 0.275 nan 8.280 nan 0.000 0.521 1040 T N 2.440 116.899 114.554 -0.157 0.000 3.094 1040 T HA 0.115 4.465 4.350 -0.001 0.000 0.373 1040 T C 0.278 174.850 174.700 -0.214 0.000 1.806 1040 T CA -0.141 61.892 62.100 -0.113 0.000 1.107 1040 T CB -0.106 68.782 68.868 0.033 0.000 1.632 1040 T HN 0.570 nan 8.240 nan 0.000 0.488 1041 S N 1.551 116.880 115.700 -0.619 0.000 2.561 1041 S HA 0.113 4.583 4.470 -0.001 0.000 0.225 1041 S C 0.542 174.879 174.600 -0.438 0.000 0.977 1041 S CA 0.346 58.019 58.200 -0.880 0.000 0.926 1041 S CB -0.104 62.203 63.200 -1.489 0.000 0.769 1041 S HN 0.697 nan 8.310 nan 0.000 0.533 1042 D N 1.272 121.545 120.400 -0.212 0.000 2.435 1042 D HA 0.156 4.796 4.640 -0.001 0.000 0.230 1042 D C -0.284 175.874 176.300 -0.236 0.000 1.215 1042 D CA -0.815 53.029 54.000 -0.259 0.000 0.947 1042 D CB -0.290 40.441 40.800 -0.115 0.000 1.048 1042 D HN 0.105 nan 8.370 nan 0.000 0.512 1043 F N 1.242 120.798 119.950 -0.657 0.000 2.802 1043 F HA -0.042 4.484 4.527 -0.001 0.000 0.300 1043 F C 2.487 178.129 175.800 -0.265 0.000 1.168 1043 F CA 0.140 57.991 58.000 -0.248 0.000 1.433 1043 F CB -0.908 38.096 39.000 0.007 0.000 1.115 1043 F HN 0.345 nan 8.300 nan 0.000 0.582 1044 S N -0.887 114.591 115.700 -0.369 0.000 2.522 1044 S HA -0.024 4.446 4.470 -0.001 0.000 0.227 1044 S C 1.454 176.085 174.600 0.052 0.000 0.986 1044 S CA 0.470 58.666 58.200 -0.006 0.000 0.929 1044 S CB -0.124 63.133 63.200 0.094 0.000 0.769 1044 S HN 0.419 nan 8.310 nan 0.000 0.529 1045 K N -0.158 120.267 120.400 0.041 0.000 2.502 1045 K HA 0.392 4.712 4.320 -0.001 0.000 0.211 1045 K C 0.819 177.478 176.600 0.098 0.000 1.259 1045 K CA 0.334 56.660 56.287 0.065 0.000 0.983 1045 K CB 1.417 33.943 32.500 0.044 0.000 1.054 1045 K HN 0.384 nan 8.250 nan 0.000 0.572 1046 G N 1.292 110.191 108.800 0.164 0.000 2.731 1046 G HA2 0.147 4.107 3.960 -0.001 0.000 0.309 1046 G HA3 0.147 4.107 3.960 -0.001 0.000 0.309 1046 G C -1.223 173.831 174.900 0.258 0.000 1.273 1046 G CA -0.397 44.810 45.100 0.179 0.000 0.798 1046 G HN 0.094 nan 8.290 nan 0.000 0.509 1047 N N -1.675 117.152 118.700 0.211 0.000 2.193 1047 N HA 0.292 5.032 4.740 -0.001 0.000 0.236 1047 N C -0.930 174.734 175.510 0.256 0.000 1.347 1047 N CA -0.213 52.811 53.050 -0.043 0.000 0.812 1047 N CB 0.852 39.023 38.487 -0.527 0.000 1.297 1047 N HN 0.412 nan 8.380 nan 0.000 0.499 1048 F N 1.130 121.256 119.950 0.293 0.000 2.605 1048 F HA 0.633 5.160 4.527 -0.001 0.000 0.320 1048 F C -2.165 173.682 175.800 0.078 0.000 1.159 1048 F CA -1.409 56.740 58.000 0.249 0.000 0.999 1048 F CB 1.095 40.237 39.000 0.237 0.000 1.258 1048 F HN -0.005 nan 8.300 nan 0.000 0.464 1049 Y N 6.044 126.139 120.300 -0.342 0.000 2.581 1049 Y HA 0.616 5.166 4.550 -0.001 0.000 0.337 1049 Y C -2.292 173.361 175.900 -0.412 0.000 1.108 1049 Y CA -1.712 55.906 58.100 -0.802 0.000 1.033 1049 Y CB 1.725 39.640 38.460 -0.909 0.000 1.318 1049 Y HN 0.454 nan 8.280 nan 0.000 0.459 1050 F N 7.047 126.425 119.950 -0.954 0.000 2.610 1050 F HA 0.490 5.017 4.527 -0.001 0.000 0.355 1050 F C -1.968 173.412 175.800 -0.700 0.000 1.140 1050 F CA -1.367 56.306 58.000 -0.545 0.000 1.037 1050 F CB 0.779 39.614 39.000 -0.276 0.000 1.287 1050 F HN 0.471 nan 8.300 nan 0.000 0.457 1051 L N 7.029 127.961 121.223 -0.486 0.000 2.290 1051 L HA 0.679 5.019 4.340 -0.001 0.000 0.284 1051 L C -1.310 175.140 176.870 -0.700 0.000 1.078 1051 L CA -0.297 54.292 54.840 -0.417 0.000 0.815 1051 L CB 0.881 42.989 42.059 0.081 0.000 1.162 1051 L HN 0.393 nan 8.230 nan 0.000 0.435 1052 V N 5.518 125.012 119.914 -0.699 0.000 2.378 1052 V HA 0.559 4.679 4.120 -0.001 0.000 0.288 1052 V C 0.294 176.070 176.094 -0.530 0.000 1.016 1052 V CA -0.569 61.253 62.300 -0.796 0.000 0.840 1052 V CB 1.330 32.609 31.823 -0.906 0.000 0.994 1052 V HN 0.891 nan 8.190 nan 0.000 0.431 1053 A N 7.640 130.085 122.820 -0.624 0.000 2.302 1053 A HA 0.731 5.050 4.320 -0.001 0.000 0.295 1053 A C -2.555 174.756 177.584 -0.455 0.000 1.235 1053 A CA -1.540 50.094 52.037 -0.672 0.000 0.876 1053 A CB 0.180 18.480 19.000 -1.167 0.000 1.133 1053 A HN 0.611 nan 8.150 nan 0.000 0.533 1054 P HA 0.283 nan 4.420 nan 0.000 0.267 1054 P C 1.108 178.319 177.300 -0.148 0.000 1.209 1054 P CA 1.638 64.656 63.100 -0.137 0.000 0.763 1054 P CB 0.897 32.578 31.700 -0.031 0.000 0.816 1055 G N 2.286 111.002 108.800 -0.140 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 0.407 175.126 174.900 -0.301 0.000 0.982 1055 G CA 0.016 45.035 45.100 -0.135 0.000 0.632 1055 G HN 0.847 nan 8.290 nan 0.000 0.529 1056 A N 0.695 123.226 122.820 -0.482 0.000 2.363 1056 A HA 0.757 5.077 4.320 -0.001 0.000 0.270 1056 A C 0.832 178.180 177.584 -0.393 0.000 1.121 1056 A CA 1.145 52.627 52.037 -0.925 0.000 0.800 1056 A CB 0.423 18.989 19.000 -0.724 0.000 1.052 1056 A HN 1.651 nan 8.150 nan 0.000 0.493 1057 T N -0.656 113.760 114.554 -0.231 0.000 2.910 1057 T HA 0.415 4.765 4.350 -0.001 0.000 0.279 1057 T C 0.035 174.976 174.700 0.402 0.000 0.989 1057 T CA -0.350 61.864 62.100 0.190 0.000 0.968 1057 T CB 0.555 69.601 68.868 0.297 0.000 1.135 1057 T HN 0.674 nan 8.240 nan 0.000 0.562 1058 H N 0.094 119.353 119.070 0.315 0.000 3.216 1058 H HA 0.403 4.959 4.556 -0.001 0.000 0.263 1058 H C -1.443 174.191 175.328 0.510 0.000 1.601 1058 H CA -0.284 56.002 56.048 0.397 0.000 1.509 1058 H CB -0.344 29.615 29.762 0.329 0.000 1.759 1058 H HN 0.587 nan 8.280 nan 0.000 0.533 1059 W N 5.260 126.666 121.300 0.175 0.000 3.800 1059 W HA 0.133 4.793 4.660 -0.001 0.000 0.299 1059 W C -1.097 175.297 176.519 -0.209 0.000 1.231 1059 W CA -1.899 55.500 57.345 0.089 0.000 1.232 1059 W CB -0.015 29.566 29.460 0.202 0.000 1.291 1059 W HN 0.533 nan 8.180 nan 0.000 0.514 1060 W N 3.247 124.190 121.300 -0.595 0.000 2.341 1060 W HA -0.074 4.586 4.660 -0.000 0.000 0.283 1060 W C 2.273 178.110 176.519 -1.136 0.000 1.215 1060 W CA 2.027 58.858 57.345 -0.856 0.000 1.211 1060 W CB -0.312 28.829 29.460 -0.531 0.000 1.131 1060 W HN 0.717 nan 8.180 nan 0.000 0.552 1061 G N -0.724 106.913 108.800 -1.937 0.000 2.469 1061 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.220 1061 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.220 1061 G C 0.972 175.211 174.900 -1.102 0.000 1.136 1061 G CA 1.269 45.107 45.100 -2.104 0.000 0.759 1061 G HN 0.290 nan 8.290 nan 0.000 0.562 1062 Y N -0.163 119.758 120.300 -0.632 0.000 2.301 1062 Y HA 0.114 4.663 4.550 -0.001 0.000 0.295 1062 Y C 2.942 178.436 175.900 -0.676 0.000 1.119 1062 Y CA 0.281 58.204 58.100 -0.296 0.000 1.162 1062 Y CB -0.481 37.888 38.460 -0.153 0.000 1.046 1062 Y HN 0.022 nan 8.280 nan 0.000 0.538 1063 V N 1.839 121.293 119.914 -0.767 0.000 2.490 1063 V HA -0.288 3.832 4.120 -0.001 0.000 0.250 1063 V C 2.365 178.126 176.094 -0.555 0.000 1.061 1063 V CA 2.050 63.695 62.300 -1.091 0.000 1.064 1063 V CB -0.742 30.326 31.823 -1.258 0.000 0.670 1063 V HN 0.448 nan 8.190 nan 0.000 0.461 1064 R N -0.121 120.193 120.500 -0.310 0.000 2.127 1064 R HA -0.215 4.124 4.340 -0.001 0.000 0.238 1064 R C 2.024 178.188 176.300 -0.227 0.000 1.134 1064 R CA 2.026 58.002 56.100 -0.206 0.000 0.975 1064 R CB -0.906 29.188 30.300 -0.342 0.000 0.865 1064 R HN 0.539 nan 8.270 nan 0.000 0.447 1065 H N -0.120 118.907 119.070 -0.071 0.000 2.457 1065 H HA -0.075 4.480 4.556 -0.001 0.000 0.294 1065 H C 1.627 177.139 175.328 0.307 0.000 1.064 1065 H CA 1.252 57.380 56.048 0.134 0.000 1.330 1065 H CB -0.190 29.695 29.762 0.205 0.000 1.395 1065 H HN 0.279 nan 8.280 nan 0.000 0.541 1066 Y N 0.704 121.161 120.300 0.261 0.000 2.242 1066 Y HA -0.106 4.444 4.550 -0.001 0.000 0.291 1066 Y C 2.697 178.598 175.900 0.003 0.000 1.137 1066 Y CA 0.044 58.239 58.100 0.158 0.000 1.181 1066 Y CB -0.892 37.631 38.460 0.106 0.000 0.989 1066 Y HN 0.121 nan 8.280 nan 0.000 0.527 1067 I N -1.396 119.254 120.570 0.133 0.000 2.252 1067 I HA -0.331 3.839 4.170 -0.001 0.000 0.245 1067 I C 2.335 178.419 176.117 -0.055 0.000 1.102 1067 I CA 1.441 62.731 61.300 -0.018 0.000 1.385 1067 I CB -0.619 37.413 38.000 0.053 0.000 1.064 1067 I HN 0.096 nan 8.210 nan 0.000 0.414 1068 Y N 2.219 122.486 120.300 -0.055 0.000 2.165 1068 Y HA -0.326 4.224 4.550 -0.001 0.000 0.286 1068 Y C 2.081 177.951 175.900 -0.050 0.000 1.155 1068 Y CA 1.836 59.915 58.100 -0.034 0.000 1.164 1068 Y CB -0.432 38.050 38.460 0.036 0.000 0.978 1068 Y HN 0.213 nan 8.280 nan 0.000 0.513 1069 D N -0.399 119.923 120.400 -0.131 0.000 2.149 1069 D HA -0.036 4.604 4.640 -0.001 0.000 0.201 1069 D C 2.147 178.250 176.300 -0.329 0.000 0.972 1069 D CA 1.496 55.368 54.000 -0.212 0.000 0.835 1069 D CB -0.392 40.417 40.800 0.016 0.000 0.966 1069 D HN 0.457 nan 8.370 nan 0.000 0.476 1070 A N 0.155 122.638 122.820 -0.562 0.000 1.956 1070 A HA 0.060 4.379 4.320 -0.001 0.000 0.212 1070 A C 1.972 178.974 177.584 -0.971 0.000 1.188 1070 A CA 0.153 51.489 52.037 -1.168 0.000 0.675 1070 A CB -0.448 17.584 19.000 -1.612 0.000 0.845 1070 A HN 0.158 nan 8.150 nan 0.000 0.455 1071 L N 0.592 121.308 121.223 -0.845 0.000 2.131 1071 L HA -0.010 4.329 4.340 -0.001 0.000 0.210 1071 L C -1.094 175.392 176.870 -0.640 0.000 1.092 1071 L CA 1.934 56.205 54.840 -0.948 0.000 0.759 1071 L CB -1.016 40.624 42.059 -0.698 0.000 0.903 1071 L HN 0.156 nan 8.230 nan 0.000 0.435 1072 P HA -0.164 nan 4.420 nan 0.000 0.225 1072 P C 0.744 177.502 177.300 -0.904 0.000 1.148 1072 P CA 1.305 64.046 63.100 -0.598 0.000 0.779 1072 P CB -0.123 31.278 31.700 -0.498 0.000 0.780 1073 Y N -2.538 117.421 120.300 -0.568 0.000 2.544 1073 Y HA 0.088 4.638 4.550 -0.001 0.000 0.286 1073 Y C 1.015 177.014 175.900 0.165 0.000 1.141 1073 Y CA 0.111 58.139 58.100 -0.119 0.000 1.299 1073 Y CB -0.396 38.154 38.460 0.150 0.000 1.030 1073 Y HN -0.155 nan 8.280 nan 0.000 0.543 1074 F N -0.524 119.123 119.950 -0.505 0.000 2.377 1074 F HA 0.294 4.821 4.527 -0.001 0.000 0.328 1074 F C 0.211 175.180 175.800 -1.386 0.000 1.094 1074 F CA -1.917 55.378 58.000 -1.175 0.000 1.093 1074 F CB 0.234 38.171 39.000 -1.772 0.000 1.214 1074 F HN -0.041 nan 8.300 nan 0.000 0.518 1075 F N 0.114 119.305 119.950 -1.265 0.000 2.844 1075 F HA -0.243 4.283 4.527 -0.001 0.000 0.288 1075 F C 1.157 176.677 175.800 -0.465 0.000 0.732 1075 F CA 0.148 57.686 58.000 -0.770 0.000 1.378 1075 F CB -2.312 36.415 39.000 -0.455 0.000 1.597 1075 F HN 0.630 nan 8.300 nan 0.000 0.376 1076 H N -1.062 118.060 119.070 0.086 0.000 2.654 1076 H HA 0.203 4.759 4.556 -0.001 0.000 0.264 1076 H C 0.804 176.279 175.328 0.246 0.000 0.954 1076 H CA 0.412 56.590 56.048 0.216 0.000 1.199 1076 H CB 0.456 30.345 29.762 0.211 0.000 1.446 1076 H HN 0.199 nan 8.280 nan 0.000 0.516 1077 E N 1.720 122.090 120.200 0.283 0.000 2.223 1077 E HA 0.111 4.460 4.350 -0.001 0.000 0.282 1077 E C 0.917 177.609 176.600 0.152 0.000 1.046 1077 E CA -0.265 56.267 56.400 0.218 0.000 0.857 1077 E CB 1.132 30.893 29.700 0.102 0.000 1.055 1077 E HN 0.266 nan 8.360 nan 0.000 0.409 1078 L N 1.498 122.785 121.223 0.106 0.000 3.865 1078 L HA -0.289 4.051 4.340 -0.001 0.000 0.408 1078 L C 0.808 177.622 176.870 -0.095 0.000 1.209 1078 L CA 0.595 55.434 54.840 -0.001 0.000 0.940 1078 L CB -1.684 40.375 42.059 0.001 0.000 1.971 1078 L HN 0.590 nan 8.230 nan 0.000 0.899 1079 E N -0.724 119.475 120.200 -0.002 0.000 2.374 1079 E HA 0.166 4.516 4.350 -0.001 0.000 0.260 1079 E C 0.596 177.070 176.600 -0.210 0.000 1.101 1079 E CA -0.638 55.741 56.400 -0.034 0.000 0.907 1079 E CB 0.673 30.459 29.700 0.143 0.000 1.014 1079 E HN 0.284 nan 8.360 nan 0.000 0.427 1080 H N -0.012 119.030 119.070 -0.047 0.000 2.563 1080 H HA 0.096 4.652 4.556 -0.001 0.000 0.264 1080 H C 0.166 175.394 175.328 -0.165 0.000 0.957 1080 H CA 0.169 56.159 56.048 -0.097 0.000 1.173 1080 H CB 0.216 29.916 29.762 -0.103 0.000 1.420 1080 H HN 0.447 nan 8.280 nan 0.000 0.551 1081 H N 0.265 119.293 119.070 -0.069 0.000 2.505 1081 H HA 0.065 4.620 4.556 -0.001 0.000 0.355 1081 H C -0.121 175.091 175.328 -0.193 0.000 1.179 1081 H CA -0.178 55.746 56.048 -0.207 0.000 1.343 1081 H CB 1.323 30.767 29.762 -0.529 0.000 1.501 1081 H HN 0.303 nan 8.280 nan 0.000 0.569 1082 H N 2.030 121.074 119.070 -0.043 0.000 2.908 1082 H HA 0.192 4.747 4.556 -0.001 0.000 0.269 1082 H C -0.582 174.789 175.328 0.071 0.000 1.303 1082 H CA -0.240 55.815 56.048 0.010 0.000 1.341 1082 H CB -0.317 29.461 29.762 0.026 0.000 1.519 1082 H HN 0.546 nan 8.280 nan 0.000 0.505 1083 H N 2.947 122.120 119.070 0.171 0.000 2.679 1083 H HA 0.234 4.789 4.556 -0.001 0.000 0.367 1083 H C -0.622 174.651 175.328 -0.091 0.000 1.162 1083 H CA -1.043 54.919 56.048 -0.143 0.000 1.181 1083 H CB 1.753 31.366 29.762 -0.250 0.000 1.693 1083 H HN 0.683 nan 8.280 nan 0.000 0.538 1084 H N 2.102 121.018 119.070 -0.256 0.000 2.638 1084 H HA 0.228 4.784 4.556 -0.001 0.000 0.317 1084 H C -0.310 174.794 175.328 -0.374 0.000 1.006 1084 H CA -0.827 55.097 56.048 -0.208 0.000 1.222 1084 H CB 0.837 30.538 29.762 -0.101 0.000 1.419 1084 H HN 0.493 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 55.945 56.048 -0.172 0.000 1.023 1085 H CB 0.000 29.513 29.762 -0.414 0.000 1.292 1085 H HN 0.000 nan 8.280 nan 0.000 0.496