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 3o37_1_A DATA FIRST_RESID 825 DATA SEQUENCE NEDWCAVCQN GGELLCCEKC PKVFHLSCHV PTLTNFPSGE WICTFCRDLS DATA SEQUENCE KPEVEYDCXX XXXXXEKKKT EGLVKLTPID KRKCERLLLF LYCHEMSLAF DATA SEQUENCE QDPVPLTVPD YYKIIKNPMD LSTIKKRLQE DYSMYSKPED FVADFRLIFQ DATA SEQUENCE NCAEFNEPDS EVANAGIKLE NYFEELLKNL YP 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 825 N HA 0.000 nan 4.740 nan 0.000 0.220 825 N C 0.000 175.483 175.510 -0.044 0.000 1.280 825 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 825 N CB 0.000 38.489 38.487 0.004 0.000 1.341 826 E N 0.220 120.389 120.200 -0.051 0.000 2.318 826 E HA 0.183 4.533 4.350 -0.001 0.000 0.265 826 E C -0.273 176.218 176.600 -0.181 0.000 1.069 826 E CA -0.277 56.077 56.400 -0.077 0.000 0.893 826 E CB 0.685 30.365 29.700 -0.033 0.000 1.076 826 E HN 0.164 nan 8.360 nan 0.000 0.414 827 D N 1.940 122.143 120.400 -0.328 0.000 2.339 827 D HA 0.026 4.665 4.640 -0.001 0.000 0.217 827 D C -0.601 175.148 176.300 -0.919 0.000 1.050 827 D CA 0.453 54.051 54.000 -0.670 0.000 0.856 827 D CB 0.304 40.567 40.800 -0.895 0.000 0.922 827 D HN 0.325 nan 8.370 nan 0.000 0.518 828 W N 0.589 121.857 121.300 -0.053 0.000 2.785 828 W HA 0.290 4.950 4.660 -0.001 0.000 0.333 828 W C 0.001 176.456 176.519 -0.107 0.000 1.062 828 W CA -1.213 56.100 57.345 -0.052 0.000 1.233 828 W CB 0.978 30.425 29.460 -0.022 0.000 1.413 828 W HN -0.245 nan 8.180 nan 0.000 0.489 829 C N 3.398 122.796 119.300 0.162 0.000 2.592 829 C HA 0.280 4.740 4.460 -0.001 0.000 0.408 829 C C 1.762 176.764 174.990 0.019 0.000 1.436 829 C CA 0.731 59.743 59.018 -0.011 0.000 1.595 829 C CB -0.861 26.959 27.740 0.132 0.000 2.487 829 C HN 0.896 nan 8.230 nan 0.000 0.610 830 A N 4.864 127.559 122.820 -0.209 0.000 2.131 830 A HA -0.031 4.289 4.320 -0.001 0.000 0.220 830 A C 1.833 179.500 177.584 0.137 0.000 1.158 830 A CA 2.238 54.234 52.037 -0.070 0.000 0.665 830 A CB -0.287 18.592 19.000 -0.201 0.000 0.795 830 A HN 0.908 nan 8.150 nan 0.000 0.460 831 V N -1.059 118.974 119.914 0.199 0.000 2.398 831 V HA -0.159 3.960 4.120 -0.001 0.000 0.236 831 V C 2.616 178.845 176.094 0.224 0.000 1.054 831 V CA 1.573 64.041 62.300 0.280 0.000 1.060 831 V CB -0.465 31.538 31.823 0.300 0.000 0.707 831 V HN 0.827 nan 8.190 nan 0.000 0.480 832 C N -0.291 119.135 119.300 0.211 0.000 2.618 832 C HA 0.172 4.632 4.460 -0.001 0.000 0.264 832 C C 1.290 176.354 174.990 0.123 0.000 1.334 832 C CA -0.402 58.710 59.018 0.157 0.000 1.731 832 C CB -0.709 27.105 27.740 0.124 0.000 1.852 832 C HN 0.700 nan 8.230 nan 0.000 0.566 833 Q N 0.831 120.720 119.800 0.149 0.000 2.481 833 Q HA -0.183 4.157 4.340 -0.001 0.000 0.258 833 Q C -0.411 175.650 176.000 0.102 0.000 0.961 833 Q CA 1.364 57.218 55.803 0.086 0.000 1.121 833 Q CB -2.239 26.457 28.738 -0.070 0.000 1.503 833 Q HN 0.878 nan 8.270 nan 0.000 0.544 834 N N -0.620 118.261 118.700 0.301 0.000 2.525 834 N HA 0.661 5.401 4.740 -0.001 0.000 0.288 834 N C 0.326 176.219 175.510 0.639 0.000 1.242 834 N CA 0.537 53.819 53.050 0.388 0.000 0.905 834 N CB 1.403 40.029 38.487 0.232 0.000 1.258 834 N HN 0.148 nan 8.380 nan 0.000 0.551 835 G N -1.578 107.567 108.800 0.575 0.000 2.641 835 G HA2 0.626 4.585 3.960 -0.001 0.000 0.239 835 G HA3 0.626 4.585 3.960 -0.001 0.000 0.239 835 G C -0.022 175.077 174.900 0.332 0.000 1.402 835 G CA 0.093 45.396 45.100 0.337 0.000 1.046 835 G HN 0.879 nan 8.290 nan 0.000 0.565 836 G N -1.498 107.404 108.800 0.169 0.000 2.396 836 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.254 836 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.254 836 G C -0.442 174.518 174.900 0.099 0.000 1.248 836 G CA -0.276 44.931 45.100 0.179 0.000 1.033 836 G HN 0.694 nan 8.290 nan 0.000 0.502 837 E N 0.422 120.708 120.200 0.142 0.000 2.328 837 E HA 0.388 4.738 4.350 -0.001 0.000 0.265 837 E C 0.043 176.711 176.600 0.113 0.000 1.057 837 E CA 0.200 56.678 56.400 0.129 0.000 0.916 837 E CB 0.192 30.024 29.700 0.220 0.000 0.993 837 E HN 0.405 nan 8.360 nan 0.000 0.446 838 L N 4.205 125.442 121.223 0.023 0.000 2.365 838 L HA 0.392 4.732 4.340 -0.001 0.000 0.273 838 L C -0.573 176.354 176.870 0.095 0.000 1.000 838 L CA -1.228 53.576 54.840 -0.059 0.000 0.819 838 L CB 1.180 43.128 42.059 -0.185 0.000 1.284 838 L HN 0.351 nan 8.230 nan 0.000 0.418 839 L N 2.806 124.081 121.223 0.086 0.000 2.281 839 L HA 0.385 4.724 4.340 -0.001 0.000 0.285 839 L C -0.335 176.584 176.870 0.082 0.000 1.074 839 L CA 0.143 55.026 54.840 0.072 0.000 0.817 839 L CB 0.742 42.563 42.059 -0.395 0.000 1.168 839 L HN 0.654 nan 8.230 nan 0.000 0.434 840 C N 4.109 123.491 119.300 0.136 0.000 2.463 840 C HA 0.466 4.926 4.460 -0.001 0.000 0.380 840 C C 0.746 175.984 174.990 0.413 0.000 1.264 840 C CA -1.042 58.103 59.018 0.212 0.000 2.161 840 C CB 0.358 28.168 27.740 0.117 0.000 2.515 840 C HN 0.987 nan 8.230 nan 0.000 0.565 841 C N 3.074 122.641 119.300 0.444 0.000 2.382 841 C HA 0.407 4.867 4.460 -0.001 0.000 0.363 841 C C 1.375 176.504 174.990 0.231 0.000 1.213 841 C CA -0.276 58.997 59.018 0.426 0.000 2.363 841 C CB 0.224 28.190 27.740 0.377 0.000 2.397 841 C HN 0.962 nan 8.230 nan 0.000 0.573 842 E N 1.626 121.918 120.200 0.154 0.000 2.473 842 E HA 0.054 4.404 4.350 -0.001 0.000 0.204 842 E C 0.751 177.391 176.600 0.066 0.000 0.994 842 E CA 0.138 56.598 56.400 0.101 0.000 0.945 842 E CB 0.210 29.962 29.700 0.087 0.000 0.990 842 E HN 0.495 nan 8.360 nan 0.000 0.493 843 K N 0.740 121.176 120.400 0.059 0.000 2.334 843 K HA 0.091 4.411 4.320 -0.001 0.000 0.195 843 K C 0.758 177.399 176.600 0.068 0.000 1.045 843 K CA 0.313 56.628 56.287 0.047 0.000 1.004 843 K CB 0.431 32.946 32.500 0.025 0.000 0.837 843 K HN 0.312 nan 8.250 nan 0.000 0.510 844 C N -1.874 117.485 119.300 0.099 0.000 3.213 844 C HA 0.617 5.077 4.460 -0.001 0.000 0.319 844 C C -2.008 173.049 174.990 0.113 0.000 1.386 844 C CA -1.751 57.330 59.018 0.106 0.000 1.494 844 C CB 1.547 29.368 27.740 0.135 0.000 1.905 844 C HN 0.142 nan 8.230 nan 0.000 0.456 845 P HA 0.089 nan 4.420 nan 0.000 0.249 845 P C -0.025 177.309 177.300 0.057 0.000 1.229 845 P CA 0.584 63.723 63.100 0.065 0.000 0.788 845 P CB 0.060 31.782 31.700 0.038 0.000 1.072 846 K N 0.787 121.242 120.400 0.091 0.000 2.258 846 K HA 0.336 4.655 4.320 -0.001 0.000 0.264 846 K C 0.480 177.060 176.600 -0.034 0.000 1.007 846 K CA -0.348 55.933 56.287 -0.011 0.000 0.941 846 K CB 1.110 33.631 32.500 0.035 0.000 0.966 846 K HN -0.078 nan 8.250 nan 0.000 0.480 847 V N -0.946 118.777 119.914 -0.318 0.000 3.040 847 V HA 0.753 4.873 4.120 -0.001 0.000 0.312 847 V C -1.053 174.721 176.094 -0.534 0.000 1.115 847 V CA -0.998 61.189 62.300 -0.189 0.000 0.998 847 V CB 1.147 32.896 31.823 -0.124 0.000 1.042 847 V HN 0.681 nan 8.190 nan 0.000 0.433 848 F N -0.575 119.353 119.950 -0.036 0.000 2.662 848 F HA 0.658 5.184 4.527 -0.001 0.000 0.312 848 F C -0.169 175.499 175.800 -0.221 0.000 1.113 848 F CA -0.763 57.200 58.000 -0.062 0.000 0.951 848 F CB 1.806 40.831 39.000 0.041 0.000 1.344 848 F HN 0.657 nan 8.300 nan 0.000 0.462 849 H N 0.800 119.956 119.070 0.142 0.000 2.505 849 H HA 0.295 4.851 4.556 -0.001 0.000 0.351 849 H C 0.594 175.853 175.328 -0.116 0.000 1.151 849 H CA -0.513 55.534 56.048 -0.002 0.000 1.339 849 H CB 1.052 30.823 29.762 0.015 0.000 1.483 849 H HN 0.461 nan 8.280 nan 0.000 0.558 850 L N 1.175 122.287 121.223 -0.186 0.000 2.021 850 L HA -0.243 4.097 4.340 -0.001 0.000 0.215 850 L C 2.089 178.855 176.870 -0.173 0.000 1.074 850 L CA 2.223 56.862 54.840 -0.334 0.000 0.760 850 L CB -0.834 40.961 42.059 -0.440 0.000 0.889 850 L HN 0.739 nan 8.230 nan 0.000 0.433 851 S N -3.900 111.744 115.700 -0.094 0.000 2.593 851 S HA -0.020 4.450 4.470 -0.001 0.000 0.217 851 S C 1.756 176.302 174.600 -0.089 0.000 0.966 851 S CA 0.192 58.338 58.200 -0.089 0.000 0.914 851 S CB -0.703 62.450 63.200 -0.079 0.000 0.776 851 S HN 0.389 nan 8.310 nan 0.000 0.523 852 C N 0.769 120.061 119.300 -0.015 0.000 2.611 852 C HA 0.334 4.793 4.460 -0.001 0.000 0.282 852 C C 1.296 176.245 174.990 -0.068 0.000 1.321 852 C CA -0.274 58.733 59.018 -0.019 0.000 1.747 852 C CB -1.229 26.625 27.740 0.191 0.000 2.124 852 C HN 0.786 nan 8.230 nan 0.000 0.531 853 H N 0.172 119.148 119.070 -0.157 0.000 2.757 853 H HA 0.375 4.930 4.556 -0.001 0.000 0.370 853 H C -0.646 174.467 175.328 -0.358 0.000 1.172 853 H CA 0.813 56.642 56.048 -0.366 0.000 1.426 853 H CB 0.592 30.067 29.762 -0.477 0.000 1.438 853 H HN 0.014 nan 8.280 nan 0.000 0.612 854 V N 7.071 126.324 119.914 -1.103 0.000 2.443 854 V HA 0.298 4.418 4.120 -0.001 0.000 0.293 854 V C -2.168 173.429 176.094 -0.828 0.000 1.021 854 V CA -1.604 60.283 62.300 -0.688 0.000 0.848 854 V CB 1.416 32.996 31.823 -0.405 0.000 0.998 854 V HN 0.835 nan 8.190 nan 0.000 0.424 855 P HA 0.175 nan 4.420 nan 0.000 0.274 855 P C 0.000 177.204 177.300 -0.161 0.000 1.246 855 P CA -0.114 62.864 63.100 -0.202 0.000 0.795 855 P CB 0.704 32.373 31.700 -0.051 0.000 1.006 856 T N 1.952 116.432 114.554 -0.123 0.000 2.916 856 T HA 0.170 4.520 4.350 -0.001 0.000 0.303 856 T C 0.153 174.792 174.700 -0.101 0.000 1.025 856 T CA 0.249 62.282 62.100 -0.111 0.000 1.142 856 T CB -0.270 68.540 68.868 -0.097 0.000 0.947 856 T HN 0.133 nan 8.240 nan 0.000 0.544 857 L N 4.435 125.564 121.223 -0.156 0.000 2.264 857 L HA 0.293 4.633 4.340 -0.001 0.000 0.289 857 L C 1.898 178.667 176.870 -0.169 0.000 1.044 857 L CA -0.028 54.702 54.840 -0.184 0.000 0.807 857 L CB 0.651 42.500 42.059 -0.350 0.000 1.192 857 L HN 0.872 nan 8.230 nan 0.000 0.425 858 T N -0.814 113.681 114.554 -0.099 0.000 3.072 858 T HA 0.113 4.463 4.350 -0.001 0.000 0.266 858 T C 0.730 175.378 174.700 -0.086 0.000 1.127 858 T CA 0.421 62.475 62.100 -0.076 0.000 1.107 858 T CB -0.041 68.807 68.868 -0.033 0.000 0.910 858 T HN 0.513 nan 8.240 nan 0.000 0.513 859 N N -0.499 118.130 118.700 -0.118 0.000 2.961 859 N HA 0.342 5.081 4.740 -0.001 0.000 0.245 859 N C -1.831 173.582 175.510 -0.161 0.000 1.404 859 N CA -0.705 52.290 53.050 -0.091 0.000 0.880 859 N CB 1.093 39.576 38.487 -0.005 0.000 1.461 859 N HN 0.039 nan 8.380 nan 0.000 0.510 860 F N 2.286 122.171 119.950 -0.108 0.000 2.484 860 F HA 0.228 4.754 4.527 -0.001 0.000 0.360 860 F C -1.178 174.553 175.800 -0.115 0.000 1.101 860 F CA -0.774 57.130 58.000 -0.160 0.000 1.251 860 F CB 0.295 39.218 39.000 -0.129 0.000 1.132 860 F HN 0.140 nan 8.300 nan 0.000 0.570 861 P HA 0.047 nan 4.420 nan 0.000 0.271 861 P C -0.177 177.194 177.300 0.118 0.000 1.220 861 P CA 0.039 63.197 63.100 0.096 0.000 0.768 861 P CB 1.203 32.992 31.700 0.149 0.000 0.848 862 S N 1.329 117.088 115.700 0.100 0.000 2.527 862 S HA 0.117 4.587 4.470 -0.001 0.000 0.222 862 S C 1.195 175.841 174.600 0.077 0.000 0.985 862 S CA 0.618 58.862 58.200 0.074 0.000 0.921 862 S CB -0.029 63.205 63.200 0.056 0.000 0.772 862 S HN 0.755 nan 8.310 nan 0.000 0.529 863 G N 1.213 110.076 108.800 0.105 0.000 2.753 863 G HA2 0.523 4.483 3.960 -0.001 0.000 0.285 863 G HA3 0.523 4.483 3.960 -0.001 0.000 0.285 863 G C -0.621 174.364 174.900 0.142 0.000 1.344 863 G CA -0.812 44.349 45.100 0.101 0.000 1.050 863 G HN 0.416 nan 8.290 nan 0.000 0.532 864 E N -1.687 118.587 120.200 0.123 0.000 2.404 864 E HA 0.259 4.609 4.350 -0.001 0.000 0.261 864 E C -1.286 175.459 176.600 0.242 0.000 1.074 864 E CA -0.578 55.912 56.400 0.151 0.000 0.917 864 E CB 1.129 30.883 29.700 0.089 0.000 0.965 864 E HN 0.446 nan 8.360 nan 0.000 0.433 865 W N 4.275 125.607 121.300 0.054 0.000 3.097 865 W HA 0.448 5.108 4.660 0.000 0.000 0.335 865 W C -1.573 174.991 176.519 0.075 0.000 1.114 865 W CA -0.869 56.520 57.345 0.073 0.000 1.231 865 W CB 1.203 30.710 29.460 0.078 0.000 1.388 865 W HN 0.648 nan 8.180 nan 0.000 0.485 866 I N 5.161 125.299 120.570 -0.721 0.000 2.545 866 I HA 0.592 4.762 4.170 -0.001 0.000 0.292 866 I C 0.425 175.756 176.117 -1.310 0.000 1.040 866 I CA -0.947 59.934 61.300 -0.699 0.000 1.068 866 I CB 0.991 38.807 38.000 -0.307 0.000 1.251 866 I HN 0.606 nan 8.210 nan 0.000 0.424 867 C N 2.943 121.618 119.300 -1.042 0.000 2.705 867 C HA 0.263 4.722 4.460 -0.001 0.000 0.348 867 C C 1.901 176.760 174.990 -0.218 0.000 1.386 867 C CA 0.394 58.963 59.018 -0.748 0.000 2.361 867 C CB 0.480 28.177 27.740 -0.071 0.000 2.486 867 C HN 0.967 nan 8.230 nan 0.000 0.728 868 T N 0.877 115.410 114.554 -0.035 0.000 2.881 868 T HA -0.058 4.292 4.350 -0.001 0.000 0.270 868 T C 1.144 175.718 174.700 -0.210 0.000 1.068 868 T CA 1.974 63.981 62.100 -0.156 0.000 1.131 868 T CB -0.410 68.184 68.868 -0.455 0.000 0.871 868 T HN 0.690 nan 8.240 nan 0.000 0.479 869 F N 0.494 120.393 119.950 -0.086 0.000 2.206 869 F HA 0.017 4.543 4.527 -0.001 0.000 0.298 869 F C 2.570 178.349 175.800 -0.034 0.000 1.090 869 F CA 0.046 57.980 58.000 -0.110 0.000 1.323 869 F CB -0.767 38.185 39.000 -0.080 0.000 1.028 869 F HN 0.233 nan 8.300 nan 0.000 0.492 870 C N -1.191 118.197 119.300 0.147 0.000 2.551 870 C HA 0.135 4.595 4.460 -0.001 0.000 0.277 870 C C 1.451 176.439 174.990 -0.004 0.000 1.349 870 C CA -0.552 58.506 59.018 0.068 0.000 1.750 870 C CB -0.901 26.865 27.740 0.044 0.000 2.058 870 C HN 0.127 nan 8.230 nan 0.000 0.518 871 R N 2.361 122.831 120.500 -0.052 0.000 2.522 871 R HA 0.068 4.408 4.340 -0.001 0.000 0.284 871 R C -0.428 175.839 176.300 -0.055 0.000 1.032 871 R CA 0.199 56.244 56.100 -0.092 0.000 1.049 871 R CB 0.083 30.295 30.300 -0.146 0.000 0.956 871 R HN 0.364 nan 8.270 nan 0.000 0.422 872 D N 3.204 123.569 120.400 -0.059 0.000 2.533 872 D HA -0.092 4.548 4.640 -0.001 0.000 0.236 872 D C 1.046 177.321 176.300 -0.041 0.000 1.137 872 D CA 0.285 54.262 54.000 -0.039 0.000 0.867 872 D CB 0.768 41.543 40.800 -0.042 0.000 1.170 872 D HN 0.500 nan 8.370 nan 0.000 0.474 873 L N 2.607 123.815 121.223 -0.023 0.000 2.179 873 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 873 L C 2.226 179.083 176.870 -0.020 0.000 1.096 873 L CA 0.499 55.326 54.840 -0.021 0.000 0.779 873 L CB -0.356 41.692 42.059 -0.019 0.000 0.922 873 L HN 0.424 nan 8.230 nan 0.000 0.443 874 S N -0.531 115.157 115.700 -0.021 0.000 2.356 874 S HA 0.031 4.500 4.470 -0.001 0.000 0.219 874 S C 0.888 175.475 174.600 -0.021 0.000 1.036 874 S CA 0.733 58.923 58.200 -0.016 0.000 0.965 874 S CB 0.246 63.438 63.200 -0.013 0.000 0.864 874 S HN 0.099 nan 8.310 nan 0.000 0.471 875 K N 2.374 122.755 120.400 -0.030 0.000 2.624 875 K HA 0.408 4.728 4.320 -0.001 0.000 0.200 875 K C -3.044 173.520 176.600 -0.059 0.000 1.036 875 K CA -2.239 54.026 56.287 -0.038 0.000 1.029 875 K CB 1.092 33.574 32.500 -0.030 0.000 1.317 875 K HN 0.221 nan 8.250 nan 0.000 0.555 876 P HA -0.020 nan 4.420 nan 0.000 0.261 876 P C 0.320 177.541 177.300 -0.131 0.000 1.183 876 P CA 0.324 63.345 63.100 -0.132 0.000 0.761 876 P CB 0.683 32.278 31.700 -0.175 0.000 0.785 877 E N 1.429 121.546 120.200 -0.138 0.000 2.208 877 E HA -0.034 4.316 4.350 -0.001 0.000 0.193 877 E C 0.774 177.295 176.600 -0.132 0.000 0.988 877 E CA 0.688 57.020 56.400 -0.112 0.000 0.828 877 E CB -0.072 29.570 29.700 -0.097 0.000 0.763 877 E HN 0.383 nan 8.360 nan 0.000 0.478 878 V N -2.116 117.670 119.914 -0.214 0.000 3.040 878 V HA 0.523 4.643 4.120 -0.001 0.000 0.312 878 V C -0.930 174.961 176.094 -0.338 0.000 1.115 878 V CA -1.150 61.015 62.300 -0.225 0.000 0.998 878 V CB 2.340 34.026 31.823 -0.230 0.000 1.042 878 V HN -0.105 nan 8.190 nan 0.000 0.433 879 E N 1.706 121.771 120.200 -0.226 0.000 2.176 879 E HA 0.510 4.860 4.350 -0.001 0.000 0.267 879 E C -1.745 174.800 176.600 -0.091 0.000 0.893 879 E CA -0.605 55.668 56.400 -0.212 0.000 0.761 879 E CB 1.874 31.526 29.700 -0.080 0.000 1.133 879 E HN 0.711 nan 8.360 nan 0.000 0.409 880 Y N 2.088 122.431 120.300 0.071 0.000 2.336 880 Y HA -0.031 4.519 4.550 -0.001 0.000 0.331 880 Y C 1.503 177.449 175.900 0.076 0.000 1.211 880 Y CA -0.580 57.591 58.100 0.118 0.000 1.346 880 Y CB 0.295 38.840 38.460 0.140 0.000 1.271 880 Y HN 0.559 nan 8.280 nan 0.000 0.538 881 D N 1.216 121.762 120.400 0.243 0.000 2.205 881 D HA -0.230 4.410 4.640 -0.001 0.000 0.190 881 D C 1.160 177.525 176.300 0.108 0.000 1.002 881 D CA 1.864 55.941 54.000 0.128 0.000 0.848 881 D CB -0.813 40.034 40.800 0.078 0.000 0.975 881 D HN 0.665 nan 8.370 nan 0.000 0.449 891 K N 0.919 121.322 120.400 0.006 0.000 2.185 891 K HA 0.117 4.437 4.320 -0.001 0.000 0.245 891 K C -0.025 176.578 176.600 0.006 0.000 1.035 891 K CA 0.087 56.377 56.287 0.006 0.000 0.847 891 K CB 0.228 32.733 32.500 0.008 0.000 1.056 891 K HN -0.178 nan 8.250 nan 0.000 0.518 892 K N 1.248 121.651 120.400 0.004 0.000 2.172 892 K HA 0.081 4.400 4.320 -0.001 0.000 0.276 892 K C -0.870 175.734 176.600 0.006 0.000 1.013 892 K CA -0.339 55.950 56.287 0.004 0.000 0.913 892 K CB 0.900 33.400 32.500 -0.000 0.000 1.055 892 K HN 0.130 nan 8.250 nan 0.000 0.461 893 K N 3.471 123.876 120.400 0.008 0.000 2.336 893 K HA 0.064 4.384 4.320 -0.001 0.000 0.290 893 K C -0.613 175.994 176.600 0.011 0.000 1.067 893 K CA 0.100 56.394 56.287 0.012 0.000 0.962 893 K CB -0.040 32.467 32.500 0.012 0.000 1.008 893 K HN 0.718 nan 8.250 nan 0.000 0.467 894 T N 3.796 118.358 114.554 0.013 0.000 2.778 894 T HA -0.040 4.309 4.350 -0.001 0.000 0.282 894 T C 0.511 175.219 174.700 0.014 0.000 0.983 894 T CA 0.431 62.536 62.100 0.010 0.000 1.193 894 T CB 0.084 68.960 68.868 0.014 0.000 0.938 894 T HN 0.317 nan 8.240 nan 0.000 0.523 895 E N 1.641 121.845 120.200 0.007 0.000 2.349 895 E HA 0.417 4.767 4.350 -0.001 0.000 0.265 895 E C 1.240 177.848 176.600 0.013 0.000 1.064 895 E CA -0.420 55.986 56.400 0.010 0.000 0.886 895 E CB 0.734 30.437 29.700 0.005 0.000 1.036 895 E HN 0.843 nan 8.360 nan 0.000 0.413 896 G N 1.846 110.657 108.800 0.019 0.000 2.361 896 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.294 896 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.294 896 G C -0.437 174.485 174.900 0.037 0.000 1.004 896 G CA 0.576 45.691 45.100 0.024 0.000 0.870 896 G HN 0.245 nan 8.290 nan 0.000 0.510 897 L N -0.128 121.123 121.223 0.045 0.000 2.439 897 L HA 0.675 5.014 4.340 -0.001 0.000 0.270 897 L C -0.349 176.567 176.870 0.077 0.000 0.972 897 L CA -0.927 53.956 54.840 0.072 0.000 0.836 897 L CB 2.398 44.499 42.059 0.071 0.000 1.255 897 L HN 0.022 nan 8.230 nan 0.000 0.404 898 V N 5.440 125.406 119.914 0.086 0.000 2.350 898 V HA 0.532 4.651 4.120 -0.001 0.000 0.276 898 V C -0.015 176.138 176.094 0.099 0.000 1.028 898 V CA -0.608 61.740 62.300 0.080 0.000 0.860 898 V CB 1.064 32.926 31.823 0.064 0.000 0.990 898 V HN 0.684 nan 8.190 nan 0.000 0.453 899 K N 4.048 124.510 120.400 0.103 0.000 2.340 899 K HA 0.640 4.960 4.320 -0.001 0.000 0.244 899 K C -0.733 175.943 176.600 0.127 0.000 0.973 899 K CA -1.037 55.323 56.287 0.121 0.000 0.828 899 K CB 2.568 35.143 32.500 0.126 0.000 1.226 899 K HN 0.398 nan 8.250 nan 0.000 0.437 900 L N 1.985 123.305 121.223 0.162 0.000 2.543 900 L HA -0.026 4.314 4.340 -0.001 0.000 0.285 900 L C 1.084 178.043 176.870 0.149 0.000 1.236 900 L CA 0.242 55.193 54.840 0.185 0.000 0.871 900 L CB 0.042 42.256 42.059 0.258 0.000 1.121 900 L HN 0.796 nan 8.230 nan 0.000 0.501 901 T N -0.116 114.523 114.554 0.142 0.000 2.898 901 T HA 0.137 4.486 4.350 -0.001 0.000 0.301 901 T C -1.779 172.989 174.700 0.114 0.000 1.049 901 T CA -1.512 60.655 62.100 0.112 0.000 1.095 901 T CB 1.067 69.997 68.868 0.103 0.000 0.976 901 T HN 0.384 nan 8.240 nan 0.000 0.539 902 P HA -0.028 nan 4.420 nan 0.000 0.216 902 P C 1.601 178.943 177.300 0.070 0.000 1.150 902 P CA 0.865 64.007 63.100 0.070 0.000 0.837 902 P CB -0.080 31.647 31.700 0.045 0.000 0.786 903 I N -0.264 120.348 120.570 0.070 0.000 2.163 903 I HA -0.255 3.915 4.170 -0.001 0.000 0.243 903 I C 1.807 177.985 176.117 0.102 0.000 1.085 903 I CA 1.626 62.964 61.300 0.063 0.000 1.347 903 I CB -0.606 37.427 38.000 0.055 0.000 1.044 903 I HN -0.027 nan 8.210 nan 0.000 0.408 904 D N 0.485 120.989 120.400 0.175 0.000 2.219 904 D HA -0.185 4.454 4.640 -0.001 0.000 0.205 904 D C 2.046 178.486 176.300 0.233 0.000 0.970 904 D CA 0.957 55.141 54.000 0.307 0.000 0.851 904 D CB -0.089 40.952 40.800 0.402 0.000 0.943 904 D HN 0.351 nan 8.370 nan 0.000 0.488 905 K N 1.180 121.669 120.400 0.148 0.000 2.057 905 K HA -0.076 4.243 4.320 -0.001 0.000 0.206 905 K C 2.104 178.712 176.600 0.012 0.000 1.050 905 K CA 0.712 57.041 56.287 0.070 0.000 0.935 905 K CB 0.218 32.771 32.500 0.089 0.000 0.715 905 K HN -0.053 nan 8.250 nan 0.000 0.439 906 R N 0.471 120.993 120.500 0.037 0.000 2.115 906 R HA -0.063 4.277 4.340 -0.001 0.000 0.230 906 R C 2.260 178.562 176.300 0.004 0.000 1.111 906 R CA 1.330 57.439 56.100 0.016 0.000 0.976 906 R CB -0.043 30.266 30.300 0.015 0.000 0.870 906 R HN 0.164 nan 8.270 nan 0.000 0.445 907 K N -0.048 120.371 120.400 0.033 0.000 2.097 907 K HA -0.141 4.179 4.320 -0.001 0.000 0.205 907 K C 2.230 178.847 176.600 0.028 0.000 1.050 907 K CA 1.167 57.483 56.287 0.049 0.000 0.938 907 K CB -0.250 32.302 32.500 0.087 0.000 0.718 907 K HN 0.186 nan 8.250 nan 0.000 0.442 908 C N 1.684 120.900 119.300 -0.139 0.000 2.440 908 C HA -0.057 4.402 4.460 -0.001 0.000 0.278 908 C C 2.190 177.123 174.990 -0.095 0.000 1.295 908 C CA 0.880 59.676 59.018 -0.370 0.000 1.738 908 C CB -0.581 26.550 27.740 -1.016 0.000 1.987 908 C HN 0.438 nan 8.230 nan 0.000 0.492 909 E N -0.032 120.119 120.200 -0.081 0.000 2.110 909 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 909 E C 2.371 178.909 176.600 -0.104 0.000 0.988 909 E CA 1.094 57.446 56.400 -0.080 0.000 0.804 909 E CB -0.261 29.381 29.700 -0.097 0.000 0.745 909 E HN 0.610 nan 8.360 nan 0.000 0.458 910 R N 0.893 121.351 120.500 -0.071 0.000 2.075 910 R HA -0.101 4.239 4.340 -0.001 0.000 0.232 910 R C 2.338 178.733 176.300 0.158 0.000 1.126 910 R CA 0.848 56.903 56.100 -0.074 0.000 0.963 910 R CB -0.149 30.179 30.300 0.046 0.000 0.858 910 R HN 0.137 nan 8.270 nan 0.000 0.435 911 L N 0.640 121.991 121.223 0.213 0.000 2.012 911 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 911 L C 2.481 179.539 176.870 0.313 0.000 1.073 911 L CA 1.356 56.351 54.840 0.258 0.000 0.748 911 L CB -0.421 41.683 42.059 0.075 0.000 0.891 911 L HN 0.300 nan 8.230 nan 0.000 0.431 912 L N -0.981 120.433 121.223 0.318 0.000 2.012 912 L HA -0.268 4.071 4.340 -0.001 0.000 0.210 912 L C 2.547 179.678 176.870 0.434 0.000 1.073 912 L CA 0.919 56.011 54.840 0.420 0.000 0.748 912 L CB -0.429 41.846 42.059 0.360 0.000 0.891 912 L HN 0.251 nan 8.230 nan 0.000 0.431 913 L N -0.994 120.346 121.223 0.195 0.000 2.046 913 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 913 L C 2.296 179.421 176.870 0.426 0.000 1.077 913 L CA 1.763 56.653 54.840 0.083 0.000 0.747 913 L CB -0.616 41.078 42.059 -0.608 0.000 0.896 913 L HN 0.000 nan 8.230 nan 0.000 0.432 914 F N -0.498 119.773 119.950 0.534 0.000 2.095 914 F HA -0.247 4.279 4.527 -0.000 0.000 0.298 914 F C 2.340 178.521 175.800 0.635 0.000 1.104 914 F CA 1.659 60.064 58.000 0.676 0.000 1.232 914 F CB -0.825 38.456 39.000 0.468 0.000 0.987 914 F HN 0.006 nan 8.300 nan 0.000 0.475 915 L N -1.966 119.681 121.223 0.707 0.000 2.046 915 L HA -0.275 4.065 4.340 -0.001 0.000 0.208 915 L C 2.359 179.503 176.870 0.456 0.000 1.077 915 L CA 1.482 56.656 54.840 0.556 0.000 0.747 915 L CB -1.029 41.264 42.059 0.390 0.000 0.896 915 L HN 0.139 nan 8.230 nan 0.000 0.432 916 Y N -0.682 119.857 120.300 0.398 0.000 2.207 916 Y HA -0.279 4.270 4.550 -0.001 0.000 0.287 916 Y C 2.651 178.750 175.900 0.333 0.000 1.156 916 Y CA 1.276 59.566 58.100 0.317 0.000 1.182 916 Y CB -0.306 38.299 38.460 0.242 0.000 0.979 916 Y HN 0.249 nan 8.280 nan 0.000 0.521 917 C N -1.363 118.278 119.300 0.568 0.000 2.562 917 C HA -0.011 4.448 4.460 -0.001 0.000 0.266 917 C C 0.873 176.056 174.990 0.323 0.000 1.382 917 C CA -0.153 59.132 59.018 0.446 0.000 1.742 917 C CB -2.080 25.966 27.740 0.511 0.000 1.812 917 C HN 0.311 nan 8.230 nan 0.000 0.559 918 H N 1.337 120.563 119.070 0.260 0.000 2.722 918 H HA 0.121 4.676 4.556 -0.001 0.000 0.328 918 H C 1.567 176.948 175.328 0.088 0.000 1.067 918 H CA 0.391 56.490 56.048 0.085 0.000 1.447 918 H CB 0.718 30.493 29.762 0.021 0.000 1.469 918 H HN 0.499 nan 8.280 nan 0.000 0.544 919 E N 3.949 124.034 120.200 -0.192 0.000 2.130 919 E HA -0.227 4.123 4.350 -0.001 0.000 0.196 919 E C 0.802 177.483 176.600 0.135 0.000 0.998 919 E CA 1.198 57.576 56.400 -0.037 0.000 0.806 919 E CB -0.049 29.570 29.700 -0.134 0.000 0.738 919 E HN 0.565 nan 8.360 nan 0.000 0.459 920 M N 1.594 121.407 119.600 0.356 0.000 2.628 920 M HA 0.066 4.545 4.480 -0.001 0.000 0.232 920 M C 1.794 178.342 176.300 0.412 0.000 1.128 920 M CA 0.808 56.334 55.300 0.377 0.000 1.040 920 M CB -0.212 32.629 32.600 0.402 0.000 1.608 920 M HN 0.285 nan 8.290 nan 0.000 0.507 921 S N -0.435 115.491 115.700 0.376 0.000 2.503 921 S HA -0.008 4.461 4.470 -0.001 0.000 0.217 921 S C 1.731 176.472 174.600 0.235 0.000 0.999 921 S CA -0.121 58.309 58.200 0.383 0.000 0.914 921 S CB -0.316 63.066 63.200 0.304 0.000 0.782 921 S HN 0.369 nan 8.310 nan 0.000 0.520 922 L N 2.778 124.079 121.223 0.131 0.000 2.034 922 L HA -0.090 4.249 4.340 -0.001 0.000 0.217 922 L C 2.626 179.426 176.870 -0.117 0.000 1.077 922 L CA 2.164 57.023 54.840 0.031 0.000 0.769 922 L CB -1.310 40.758 42.059 0.016 0.000 0.890 922 L HN 0.426 nan 8.230 nan 0.000 0.435 923 A N -2.009 120.614 122.820 -0.328 0.000 2.178 923 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 923 A C 1.520 178.586 177.584 -0.863 0.000 1.157 923 A CA 1.638 53.275 52.037 -0.667 0.000 0.689 923 A CB -0.846 17.588 19.000 -0.944 0.000 0.787 923 A HN 0.547 nan 8.150 nan 0.000 0.465 924 F N -1.279 118.657 119.950 -0.023 0.000 2.706 924 F HA 0.202 4.729 4.527 -0.001 0.000 0.313 924 F C 2.016 177.752 175.800 -0.107 0.000 1.096 924 F CA -0.308 57.650 58.000 -0.069 0.000 1.219 924 F CB -0.101 38.870 39.000 -0.048 0.000 1.051 924 F HN 0.156 nan 8.300 nan 0.000 0.568 925 Q N 0.319 120.124 119.800 0.008 0.000 2.046 925 Q HA -0.046 4.293 4.340 -0.001 0.000 0.200 925 Q C 0.054 176.083 176.000 0.047 0.000 0.975 925 Q CA 1.088 56.886 55.803 -0.008 0.000 0.836 925 Q CB 0.120 28.929 28.738 0.119 0.000 0.896 925 Q HN 0.272 nan 8.270 nan 0.000 0.428 926 D N -0.222 120.191 120.400 0.021 0.000 2.374 926 D HA 0.332 4.972 4.640 -0.001 0.000 0.239 926 D C -2.501 173.784 176.300 -0.024 0.000 0.991 926 D CA -1.801 52.210 54.000 0.018 0.000 0.960 926 D CB 1.148 41.959 40.800 0.018 0.000 1.284 926 D HN -0.195 nan 8.370 nan 0.000 0.512 927 P HA -0.027 nan 4.420 nan 0.000 0.266 927 P C -0.222 177.047 177.300 -0.052 0.000 1.193 927 P CA -0.154 62.949 63.100 0.005 0.000 0.770 927 P CB 0.516 32.251 31.700 0.059 0.000 0.836 928 V N 5.317 125.134 119.914 -0.161 0.000 2.599 928 V HA 0.037 4.157 4.120 -0.001 0.000 0.300 928 V C -1.731 174.344 176.094 -0.032 0.000 1.034 928 V CA -0.851 61.246 62.300 -0.337 0.000 1.115 928 V CB -0.320 30.869 31.823 -1.056 0.000 0.934 928 V HN 0.611 nan 8.190 nan 0.000 0.485 929 P HA 0.130 nan 4.420 nan 0.000 0.270 929 P C 0.812 178.171 177.300 0.099 0.000 1.223 929 P CA -0.191 62.916 63.100 0.011 0.000 0.785 929 P CB 0.473 32.156 31.700 -0.028 0.000 0.923 930 L N 0.745 122.000 121.223 0.054 0.000 2.622 930 L HA -0.058 4.281 4.340 -0.001 0.000 0.233 930 L C 1.670 178.579 176.870 0.065 0.000 1.156 930 L CA 1.065 55.939 54.840 0.056 0.000 0.866 930 L CB -1.003 41.032 42.059 -0.040 0.000 0.980 930 L HN 0.499 nan 8.230 nan 0.000 0.448 931 T N -3.762 110.819 114.554 0.044 0.000 3.215 931 T HA 0.050 4.400 4.350 -0.001 0.000 0.254 931 T C 0.697 175.432 174.700 0.059 0.000 1.149 931 T CA 0.112 62.235 62.100 0.038 0.000 1.042 931 T CB -0.183 68.696 68.868 0.018 0.000 0.966 931 T HN 0.063 nan 8.240 nan 0.000 0.534 932 V N 2.722 122.685 119.914 0.082 0.000 2.405 932 V HA 0.264 4.383 4.120 -0.001 0.000 0.253 932 V C -1.484 174.710 176.094 0.166 0.000 0.963 932 V CA -1.664 60.696 62.300 0.100 0.000 1.003 932 V CB 1.036 32.864 31.823 0.008 0.000 1.251 932 V HN 0.139 nan 8.190 nan 0.000 0.520 933 P HA -0.177 nan 4.420 nan 0.000 0.216 933 P C 1.049 178.468 177.300 0.199 0.000 1.150 933 P CA 1.321 64.539 63.100 0.197 0.000 0.837 933 P CB 0.557 32.332 31.700 0.125 0.000 0.786 934 D N -1.125 119.390 120.400 0.191 0.000 2.158 934 D HA -0.205 4.434 4.640 -0.001 0.000 0.197 934 D C 1.969 178.378 176.300 0.182 0.000 0.995 934 D CA 1.038 55.166 54.000 0.215 0.000 0.846 934 D CB -0.731 40.249 40.800 0.300 0.000 0.941 934 D HN 0.189 nan 8.370 nan 0.000 0.456 935 Y N 0.610 120.847 120.300 -0.105 0.000 2.081 935 Y HA -0.322 4.228 4.550 -0.001 0.000 0.280 935 Y C 1.852 177.501 175.900 -0.419 0.000 1.163 935 Y CA 1.746 59.482 58.100 -0.607 0.000 1.135 935 Y CB -0.584 37.283 38.460 -0.989 0.000 0.970 935 Y HN 0.016 nan 8.280 nan 0.000 0.498 936 Y N -0.084 120.236 120.300 0.032 0.000 2.578 936 Y HA -0.022 4.528 4.550 -0.000 0.000 0.297 936 Y C 1.953 177.835 175.900 -0.030 0.000 1.176 936 Y CA 0.822 58.924 58.100 0.002 0.000 1.315 936 Y CB -0.165 38.329 38.460 0.056 0.000 1.031 936 Y HN 0.118 nan 8.280 nan 0.000 0.524 937 K N -0.749 119.694 120.400 0.070 0.000 2.308 937 K HA 0.156 4.476 4.320 -0.001 0.000 0.197 937 K C 1.470 178.072 176.600 0.003 0.000 1.049 937 K CA 0.567 56.885 56.287 0.053 0.000 0.991 937 K CB 0.293 32.835 32.500 0.071 0.000 0.836 937 K HN 0.271 nan 8.250 nan 0.000 0.500 938 I N 0.854 121.399 120.570 -0.041 0.000 2.556 938 I HA -0.025 4.145 4.170 -0.001 0.000 0.251 938 I C 0.431 176.464 176.117 -0.140 0.000 1.105 938 I CA 0.218 61.489 61.300 -0.048 0.000 1.436 938 I CB 0.278 38.307 38.000 0.048 0.000 1.139 938 I HN -0.030 nan 8.210 nan 0.000 0.438 939 I N 2.839 123.203 120.570 -0.344 0.000 2.347 939 I HA 0.042 4.212 4.170 -0.001 0.000 0.294 939 I C 1.093 177.091 176.117 -0.198 0.000 1.090 939 I CA 0.497 61.563 61.300 -0.389 0.000 1.314 939 I CB 0.548 38.010 38.000 -0.896 0.000 1.423 939 I HN 0.234 nan 8.210 nan 0.000 0.503 940 K N 4.342 124.685 120.400 -0.096 0.000 2.426 940 K HA 0.116 4.435 4.320 -0.001 0.000 0.193 940 K C 0.004 176.600 176.600 -0.006 0.000 1.028 940 K CA 0.370 56.639 56.287 -0.030 0.000 1.047 940 K CB 0.360 32.849 32.500 -0.019 0.000 0.821 940 K HN 0.479 nan 8.250 nan 0.000 0.513 941 N N 1.511 120.199 118.700 -0.020 0.000 2.726 941 N HA 0.207 4.947 4.740 -0.001 0.000 0.253 941 N C -2.952 172.567 175.510 0.014 0.000 1.530 941 N CA -1.155 51.898 53.050 0.005 0.000 0.772 941 N CB 1.583 40.067 38.487 -0.005 0.000 1.220 941 N HN -0.083 nan 8.380 nan 0.000 0.508 942 P HA 0.120 nan 4.420 nan 0.000 0.267 942 P C -0.237 177.104 177.300 0.068 0.000 1.201 942 P CA 0.013 63.184 63.100 0.118 0.000 0.775 942 P CB 0.583 32.444 31.700 0.269 0.000 0.854 943 M N 2.389 122.016 119.600 0.045 0.000 2.414 943 M HA 0.378 4.858 4.480 -0.001 0.000 0.287 943 M C -2.205 174.069 176.300 -0.043 0.000 1.181 943 M CA -0.413 54.873 55.300 -0.023 0.000 0.933 943 M CB 1.859 34.412 32.600 -0.079 0.000 1.732 943 M HN 0.462 nan 8.290 nan 0.000 0.486 944 D N 3.288 123.647 120.400 -0.068 0.000 2.615 944 D HA 0.315 4.955 4.640 -0.001 0.000 0.267 944 D C -0.075 176.159 176.300 -0.110 0.000 1.236 944 D CA -0.581 53.381 54.000 -0.063 0.000 0.839 944 D CB 0.797 41.586 40.800 -0.019 0.000 1.380 944 D HN 0.690 nan 8.370 nan 0.000 0.433 945 L N 0.519 121.670 121.223 -0.120 0.000 2.079 945 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 945 L C 2.643 179.524 176.870 0.018 0.000 1.081 945 L CA 2.032 56.772 54.840 -0.168 0.000 0.752 945 L CB -0.626 41.145 42.059 -0.479 0.000 0.896 945 L HN 0.551 nan 8.230 nan 0.000 0.433 946 S N -1.792 113.973 115.700 0.109 0.000 2.423 946 S HA -0.148 4.322 4.470 -0.001 0.000 0.231 946 S C 1.884 176.521 174.600 0.063 0.000 1.014 946 S CA 1.466 59.766 58.200 0.166 0.000 0.965 946 S CB -0.540 62.744 63.200 0.141 0.000 0.785 946 S HN 0.341 nan 8.310 nan 0.000 0.495 947 T N 2.648 117.209 114.554 0.011 0.000 2.812 947 T HA 0.206 4.555 4.350 -0.001 0.000 0.264 947 T C 1.696 176.385 174.700 -0.019 0.000 1.042 947 T CA 1.295 63.388 62.100 -0.012 0.000 1.140 947 T CB -0.392 68.462 68.868 -0.024 0.000 0.870 947 T HN 0.414 nan 8.240 nan 0.000 0.445 948 I N 0.972 121.510 120.570 -0.053 0.000 2.252 948 I HA -0.155 4.014 4.170 -0.001 0.000 0.245 948 I C 2.601 178.743 176.117 0.042 0.000 1.102 948 I CA 1.217 62.495 61.300 -0.037 0.000 1.385 948 I CB -0.341 37.446 38.000 -0.354 0.000 1.064 948 I HN 0.187 nan 8.210 nan 0.000 0.414 949 K N 1.704 122.131 120.400 0.046 0.000 2.063 949 K HA -0.278 4.041 4.320 -0.001 0.000 0.208 949 K C 2.228 178.851 176.600 0.038 0.000 1.048 949 K CA 1.891 58.222 56.287 0.073 0.000 0.928 949 K CB -0.056 32.520 32.500 0.127 0.000 0.713 949 K HN 0.128 nan 8.250 nan 0.000 0.442 950 K N 0.481 120.893 120.400 0.021 0.000 2.057 950 K HA -0.122 4.198 4.320 -0.001 0.000 0.206 950 K C 2.112 178.694 176.600 -0.030 0.000 1.050 950 K CA 1.245 57.529 56.287 -0.005 0.000 0.935 950 K CB 0.018 32.511 32.500 -0.012 0.000 0.715 950 K HN 0.093 nan 8.250 nan 0.000 0.439 951 R N 0.254 120.721 120.500 -0.056 0.000 2.096 951 R HA -0.120 4.220 4.340 -0.001 0.000 0.235 951 R C 2.348 178.570 176.300 -0.131 0.000 1.127 951 R CA 1.221 57.212 56.100 -0.181 0.000 0.968 951 R CB -0.409 29.678 30.300 -0.355 0.000 0.861 951 R HN 0.185 nan 8.270 nan 0.000 0.440 952 L N 0.934 122.200 121.223 0.071 0.000 2.046 952 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 952 L C 2.230 179.143 176.870 0.071 0.000 1.077 952 L CA 1.817 56.752 54.840 0.159 0.000 0.747 952 L CB -0.293 41.850 42.059 0.140 0.000 0.896 952 L HN 0.048 nan 8.230 nan 0.000 0.432 953 Q N -0.215 119.606 119.800 0.034 0.000 2.269 953 Q HA -0.030 4.310 4.340 -0.001 0.000 0.201 953 Q C 0.500 176.513 176.000 0.021 0.000 0.946 953 Q CA 0.284 56.104 55.803 0.028 0.000 0.877 953 Q CB -0.088 28.659 28.738 0.015 0.000 0.963 953 Q HN 0.394 nan 8.270 nan 0.000 0.472 954 E N 1.179 121.377 120.200 -0.002 0.000 2.652 954 E HA -0.100 4.250 4.350 -0.001 0.000 0.255 954 E C 0.003 176.624 176.600 0.035 0.000 0.952 954 E CA 0.616 57.016 56.400 0.000 0.000 0.947 954 E CB 0.530 30.206 29.700 -0.039 0.000 0.912 954 E HN 0.282 nan 8.360 nan 0.000 0.489 955 D N 2.597 123.030 120.400 0.056 0.000 2.177 955 D HA -0.296 4.343 4.640 -0.001 0.000 0.189 955 D C 0.595 176.986 176.300 0.151 0.000 1.002 955 D CA 1.562 55.612 54.000 0.082 0.000 0.845 955 D CB -0.441 40.398 40.800 0.066 0.000 0.960 955 D HN 0.641 nan 8.370 nan 0.000 0.447 956 Y N 1.659 121.950 120.300 -0.015 0.000 2.889 956 Y HA 0.109 4.659 4.550 -0.001 0.000 0.367 956 Y C -0.245 175.633 175.900 -0.037 0.000 1.197 956 Y CA -1.119 56.970 58.100 -0.018 0.000 1.993 956 Y CB -0.484 37.963 38.460 -0.022 0.000 2.112 956 Y HN -0.167 nan 8.280 nan 0.000 0.413 957 S N 4.125 119.860 115.700 0.058 0.000 2.702 957 S HA -0.184 4.285 4.470 -0.001 0.000 0.314 957 S C 1.180 175.632 174.600 -0.246 0.000 1.244 957 S CA 0.234 58.392 58.200 -0.071 0.000 1.058 957 S CB 0.377 63.602 63.200 0.041 0.000 0.783 957 S HN 0.851 nan 8.310 nan 0.000 0.503 958 M N 1.072 120.417 119.600 -0.424 0.000 2.618 958 M HA 0.226 4.706 4.480 -0.001 0.000 0.240 958 M C -1.131 174.974 176.300 -0.324 0.000 1.123 958 M CA 0.431 55.437 55.300 -0.490 0.000 1.060 958 M CB -0.125 32.172 32.600 -0.505 0.000 1.535 958 M HN 0.408 nan 8.290 nan 0.000 0.507 959 Y N 1.219 121.504 120.300 -0.025 0.000 2.328 959 Y HA 0.399 4.949 4.550 -0.001 0.000 0.337 959 Y C 1.350 177.282 175.900 0.054 0.000 1.008 959 Y CA -1.100 57.028 58.100 0.048 0.000 1.129 959 Y CB 1.442 40.005 38.460 0.172 0.000 1.185 959 Y HN 0.300 nan 8.280 nan 0.000 0.476 960 S N 1.606 117.424 115.700 0.195 0.000 2.497 960 S HA 0.233 4.703 4.470 -0.001 0.000 0.218 960 S C 0.038 174.703 174.600 0.108 0.000 1.023 960 S CA -0.137 58.138 58.200 0.125 0.000 0.913 960 S CB 0.054 63.300 63.200 0.076 0.000 0.800 960 S HN 0.680 nan 8.310 nan 0.000 0.505 961 K N -0.622 119.827 120.400 0.080 0.000 2.556 961 K HA 0.523 4.843 4.320 -0.001 0.000 0.274 961 K C -3.097 173.409 176.600 -0.156 0.000 0.966 961 K CA -1.941 54.347 56.287 0.002 0.000 0.865 961 K CB 0.910 33.388 32.500 -0.037 0.000 1.444 961 K HN -0.337 nan 8.250 nan 0.000 0.433 962 P HA -0.232 nan 4.420 nan 0.000 0.216 962 P C 0.440 177.090 177.300 -1.084 0.000 1.157 962 P CA 1.615 64.135 63.100 -0.966 0.000 0.880 962 P CB 0.128 31.374 31.700 -0.756 0.000 0.791 963 E N -0.652 119.209 120.200 -0.564 0.000 2.187 963 E HA -0.210 4.139 4.350 -0.001 0.000 0.199 963 E C 1.682 178.087 176.600 -0.326 0.000 1.004 963 E CA 1.355 57.525 56.400 -0.382 0.000 0.813 963 E CB -0.923 28.648 29.700 -0.215 0.000 0.736 963 E HN 0.361 nan 8.360 nan 0.000 0.468 964 D N -0.462 119.758 120.400 -0.299 0.000 2.117 964 D HA -0.144 4.496 4.640 -0.001 0.000 0.197 964 D C 1.833 177.992 176.300 -0.234 0.000 0.987 964 D CA 1.128 55.056 54.000 -0.121 0.000 0.829 964 D CB -0.281 40.582 40.800 0.105 0.000 0.961 964 D HN 0.396 nan 8.370 nan 0.000 0.460 965 F N -0.015 119.636 119.950 -0.498 0.000 2.416 965 F HA 0.092 4.619 4.527 -0.001 0.000 0.296 965 F C 2.097 177.831 175.800 -0.111 0.000 1.099 965 F CA 0.064 57.613 58.000 -0.751 0.000 1.427 965 F CB -1.030 37.416 39.000 -0.923 0.000 1.079 965 F HN -0.251 nan 8.300 nan 0.000 0.536 966 V N 1.493 121.354 119.914 -0.088 0.000 2.407 966 V HA -0.268 3.852 4.120 -0.001 0.000 0.248 966 V C 2.943 179.130 176.094 0.154 0.000 1.055 966 V CA 1.801 64.244 62.300 0.238 0.000 1.049 966 V CB -1.364 30.450 31.823 -0.015 0.000 0.662 966 V HN 0.545 nan 8.190 nan 0.000 0.455 967 A N -0.216 122.607 122.820 0.004 0.000 1.908 967 A HA -0.274 4.045 4.320 -0.001 0.000 0.218 967 A C 2.011 179.588 177.584 -0.013 0.000 1.181 967 A CA 2.148 54.188 52.037 0.005 0.000 0.627 967 A CB -0.614 18.379 19.000 -0.012 0.000 0.818 967 A HN 0.531 nan 8.150 nan 0.000 0.445 968 D N -1.133 119.240 120.400 -0.044 0.000 2.144 968 D HA -0.077 4.562 4.640 -0.001 0.000 0.200 968 D C 1.567 177.701 176.300 -0.277 0.000 0.978 968 D CA 0.915 54.837 54.000 -0.131 0.000 0.833 968 D CB -0.360 40.371 40.800 -0.116 0.000 0.961 968 D HN 0.443 nan 8.370 nan 0.000 0.470 969 F N 1.164 120.958 119.950 -0.259 0.000 2.102 969 F HA -0.053 4.474 4.527 -0.001 0.000 0.298 969 F C 2.492 177.869 175.800 -0.705 0.000 1.105 969 F CA 1.057 58.698 58.000 -0.599 0.000 1.239 969 F CB -0.213 38.275 39.000 -0.854 0.000 0.991 969 F HN -0.147 nan 8.300 nan 0.000 0.474 970 R N -0.438 119.995 120.500 -0.111 0.000 2.148 970 R HA -0.137 4.202 4.340 -0.001 0.000 0.227 970 R C 2.075 178.340 176.300 -0.059 0.000 1.103 970 R CA 0.885 57.005 56.100 0.033 0.000 0.983 970 R CB -0.668 29.717 30.300 0.141 0.000 0.874 970 R HN 0.230 nan 8.270 nan 0.000 0.451 971 L N 1.234 122.388 121.223 -0.115 0.000 2.083 971 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 971 L C 1.880 178.662 176.870 -0.146 0.000 1.083 971 L CA 1.579 56.364 54.840 -0.093 0.000 0.752 971 L CB -0.240 41.770 42.059 -0.082 0.000 0.899 971 L HN 0.119 nan 8.230 nan 0.000 0.433 972 I N -1.334 119.040 120.570 -0.325 0.000 2.127 972 I HA -0.334 3.835 4.170 -0.001 0.000 0.241 972 I C 2.198 178.121 176.117 -0.323 0.000 1.075 972 I CA 1.437 62.506 61.300 -0.385 0.000 1.334 972 I CB -0.437 37.147 38.000 -0.694 0.000 1.040 972 I HN 0.170 nan 8.210 nan 0.000 0.405 973 F N 0.633 120.495 119.950 -0.147 0.000 2.186 973 F HA -0.217 4.309 4.527 -0.001 0.000 0.299 973 F C 2.673 178.440 175.800 -0.056 0.000 1.090 973 F CA 1.163 59.070 58.000 -0.155 0.000 1.307 973 F CB -1.107 37.809 39.000 -0.141 0.000 1.019 973 F HN 0.089 nan 8.300 nan 0.000 0.489 974 Q N 0.757 120.628 119.800 0.118 0.000 2.119 974 Q HA -0.128 4.211 4.340 -0.001 0.000 0.201 974 Q C 1.832 177.879 176.000 0.078 0.000 0.972 974 Q CA 1.529 57.384 55.803 0.086 0.000 0.847 974 Q CB -0.428 28.342 28.738 0.053 0.000 0.903 974 Q HN 0.195 nan 8.270 nan 0.000 0.433 975 N N -0.550 118.190 118.700 0.067 0.000 2.142 975 N HA -0.150 4.589 4.740 -0.001 0.000 0.186 975 N C 1.804 177.439 175.510 0.208 0.000 1.023 975 N CA 1.273 54.379 53.050 0.094 0.000 0.852 975 N CB -0.956 37.594 38.487 0.105 0.000 0.998 975 N HN 0.394 nan 8.380 nan 0.000 0.424 976 C N 1.061 120.504 119.300 0.238 0.000 2.432 976 C HA 0.035 4.495 4.460 -0.001 0.000 0.277 976 C C 2.758 177.906 174.990 0.263 0.000 1.249 976 C CA 1.347 60.566 59.018 0.335 0.000 1.725 976 C CB -1.221 26.701 27.740 0.304 0.000 2.028 976 C HN 0.465 nan 8.230 nan 0.000 0.477 977 A N -0.148 122.776 122.820 0.173 0.000 1.930 977 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 977 A C 2.105 179.747 177.584 0.097 0.000 1.175 977 A CA 1.740 53.848 52.037 0.119 0.000 0.627 977 A CB -0.653 18.398 19.000 0.085 0.000 0.815 977 A HN 0.803 nan 8.150 nan 0.000 0.443 978 E N -2.018 118.243 120.200 0.103 0.000 2.285 978 E HA -0.052 4.297 4.350 -0.001 0.000 0.194 978 E C 1.534 178.183 176.600 0.082 0.000 0.997 978 E CA 0.804 57.245 56.400 0.068 0.000 0.845 978 E CB -0.069 29.658 29.700 0.045 0.000 0.782 978 E HN 0.749 nan 8.360 nan 0.000 0.491 979 F N 1.279 121.236 119.950 0.013 0.000 2.383 979 F HA 0.145 4.672 4.527 -0.000 0.000 0.287 979 F C 0.671 176.509 175.800 0.062 0.000 1.069 979 F CA 0.155 58.163 58.000 0.013 0.000 1.402 979 F CB 0.442 39.461 39.000 0.032 0.000 1.116 979 F HN -0.246 nan 8.300 nan 0.000 0.549 980 N N 2.163 120.909 118.700 0.077 0.000 2.524 980 N HA 0.053 4.793 4.740 -0.001 0.000 0.283 980 N C -0.562 174.921 175.510 -0.045 0.000 1.142 980 N CA -0.273 52.774 53.050 -0.005 0.000 0.984 980 N CB 0.686 39.291 38.487 0.198 0.000 1.155 980 N HN 0.154 nan 8.380 nan 0.000 0.467 981 E N 1.601 121.756 120.200 -0.074 0.000 2.392 981 E HA 0.171 4.520 4.350 -0.001 0.000 0.264 981 E C -2.053 174.545 176.600 -0.004 0.000 1.024 981 E CA -1.450 54.921 56.400 -0.050 0.000 0.903 981 E CB -0.015 29.653 29.700 -0.052 0.000 0.963 981 E HN 0.255 nan 8.360 nan 0.000 0.432 982 P HA -0.038 nan 4.420 nan 0.000 0.265 982 P C -0.081 177.228 177.300 0.015 0.000 1.193 982 P CA 0.644 63.752 63.100 0.012 0.000 0.765 982 P CB 0.320 32.023 31.700 0.004 0.000 0.823 983 D N -0.341 120.074 120.400 0.026 0.000 3.028 983 D HA -0.161 4.479 4.640 -0.001 0.000 0.207 983 D C -0.173 176.145 176.300 0.031 0.000 1.100 983 D CA 1.503 55.518 54.000 0.026 0.000 0.995 983 D CB -1.189 39.620 40.800 0.016 0.000 1.108 983 D HN 0.462 nan 8.370 nan 0.000 0.421 984 S N -0.745 114.977 115.700 0.037 0.000 2.600 984 S HA 0.232 4.701 4.470 -0.001 0.000 0.265 984 S C 1.413 176.049 174.600 0.059 0.000 1.325 984 S CA -0.556 57.668 58.200 0.041 0.000 1.002 984 S CB 1.530 64.755 63.200 0.042 0.000 0.921 984 S HN 0.059 nan 8.310 nan 0.000 0.554 985 E N 0.760 120.992 120.200 0.055 0.000 2.070 985 E HA -0.115 4.235 4.350 -0.001 0.000 0.197 985 E C 2.120 178.779 176.600 0.098 0.000 1.004 985 E CA 1.195 57.632 56.400 0.062 0.000 0.805 985 E CB -0.723 29.003 29.700 0.043 0.000 0.744 985 E HN 0.557 nan 8.360 nan 0.000 0.451 986 V N 1.361 121.341 119.914 0.109 0.000 2.358 986 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 986 V C 2.438 178.699 176.094 0.279 0.000 1.047 986 V CA 1.663 64.067 62.300 0.175 0.000 1.035 986 V CB -0.816 31.093 31.823 0.144 0.000 0.658 986 V HN 0.247 nan 8.190 nan 0.000 0.452 987 A N 0.491 123.430 122.820 0.197 0.000 1.902 987 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 987 A C 2.061 179.732 177.584 0.145 0.000 1.181 987 A CA 2.036 54.177 52.037 0.174 0.000 0.623 987 A CB -0.628 18.437 19.000 0.109 0.000 0.818 987 A HN 0.590 nan 8.150 nan 0.000 0.443 988 N N 0.408 119.180 118.700 0.122 0.000 2.188 988 N HA -0.065 4.674 4.740 -0.001 0.000 0.184 988 N C 1.862 177.446 175.510 0.123 0.000 1.018 988 N CA 1.456 54.563 53.050 0.095 0.000 0.858 988 N CB -0.564 37.967 38.487 0.073 0.000 0.989 988 N HN 0.471 nan 8.380 nan 0.000 0.426 989 A N 0.723 123.661 122.820 0.197 0.000 1.902 989 A HA 0.019 4.339 4.320 -0.001 0.000 0.217 989 A C 2.383 180.123 177.584 0.260 0.000 1.181 989 A CA 1.834 54.034 52.037 0.272 0.000 0.623 989 A CB -1.173 18.050 19.000 0.371 0.000 0.818 989 A HN 0.338 nan 8.150 nan 0.000 0.443 990 G N 0.239 109.199 108.800 0.268 0.000 2.446 990 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.217 990 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.217 990 G C 1.393 176.227 174.900 -0.109 0.000 1.168 990 G CA 1.194 46.274 45.100 -0.034 0.000 0.771 990 G HN 0.358 nan 8.290 nan 0.000 0.551 991 I N 0.899 121.445 120.570 -0.039 0.000 2.226 991 I HA -0.094 4.076 4.170 -0.001 0.000 0.245 991 I C 2.616 178.659 176.117 -0.122 0.000 1.100 991 I CA 1.161 62.406 61.300 -0.091 0.000 1.374 991 I CB -0.875 37.109 38.000 -0.027 0.000 1.057 991 I HN 0.196 nan 8.210 nan 0.000 0.413 992 K N 0.187 120.555 120.400 -0.052 0.000 2.057 992 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 992 K C 2.110 178.625 176.600 -0.142 0.000 1.049 992 K CA 1.076 57.339 56.287 -0.041 0.000 0.931 992 K CB -0.321 32.211 32.500 0.053 0.000 0.714 992 K HN 0.122 nan 8.250 nan 0.000 0.440 993 L N 1.846 122.963 121.223 -0.177 0.000 2.093 993 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 993 L C 2.303 178.959 176.870 -0.357 0.000 1.085 993 L CA 1.681 56.390 54.840 -0.218 0.000 0.755 993 L CB -0.371 41.681 42.059 -0.012 0.000 0.904 993 L HN 0.193 nan 8.230 nan 0.000 0.435 994 E N -0.876 118.830 120.200 -0.823 0.000 2.051 994 E HA -0.245 4.105 4.350 -0.001 0.000 0.192 994 E C 1.809 178.124 176.600 -0.474 0.000 0.991 994 E CA 1.318 56.907 56.400 -1.352 0.000 0.799 994 E CB -0.041 28.899 29.700 -1.267 0.000 0.748 994 E HN 0.529 nan 8.360 nan 0.000 0.449 995 N N -0.065 118.469 118.700 -0.277 0.000 2.104 995 N HA -0.200 4.540 4.740 -0.001 0.000 0.190 995 N C 1.686 177.153 175.510 -0.072 0.000 1.024 995 N CA 1.193 54.163 53.050 -0.134 0.000 0.853 995 N CB -0.602 37.840 38.487 -0.075 0.000 1.008 995 N HN 0.316 nan 8.380 nan 0.000 0.424 996 Y N 0.949 121.132 120.300 -0.194 0.000 2.145 996 Y HA -0.189 4.360 4.550 -0.001 0.000 0.286 996 Y C 2.301 178.124 175.900 -0.128 0.000 1.145 996 Y CA 1.129 59.135 58.100 -0.157 0.000 1.148 996 Y CB -0.828 37.488 38.460 -0.240 0.000 0.981 996 Y HN -0.012 nan 8.280 nan 0.000 0.507 997 F N 1.376 121.187 119.950 -0.232 0.000 2.091 997 F HA -0.224 4.303 4.527 -0.001 0.000 0.299 997 F C 2.179 177.835 175.800 -0.240 0.000 1.103 997 F CA 2.278 60.135 58.000 -0.239 0.000 1.228 997 F CB -0.514 38.460 39.000 -0.043 0.000 0.984 997 F HN 0.037 nan 8.300 nan 0.000 0.477 998 E N 0.423 120.405 120.200 -0.363 0.000 2.118 998 E HA -0.187 4.163 4.350 -0.001 0.000 0.195 998 E C 2.154 178.524 176.600 -0.384 0.000 0.992 998 E CA 1.288 57.448 56.400 -0.401 0.000 0.804 998 E CB -0.446 29.152 29.700 -0.170 0.000 0.741 998 E HN 0.535 nan 8.360 nan 0.000 0.458 999 E N 0.627 120.631 120.200 -0.326 0.000 2.072 999 E HA -0.080 4.270 4.350 -0.001 0.000 0.191 999 E C 2.441 178.814 176.600 -0.377 0.000 0.985 999 E CA 0.354 56.582 56.400 -0.287 0.000 0.801 999 E CB -0.301 29.267 29.700 -0.220 0.000 0.750 999 E HN 0.294 nan 8.360 nan 0.000 0.452 1000 L N 0.282 121.179 121.223 -0.543 0.000 2.042 1000 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 1000 L C 2.533 179.161 176.870 -0.403 0.000 1.076 1000 L CA 0.628 55.137 54.840 -0.553 0.000 0.749 1000 L CB -0.442 41.230 42.059 -0.645 0.000 0.893 1000 L HN 0.140 nan 8.230 nan 0.000 0.432 1001 L N 0.003 120.916 121.223 -0.516 0.000 2.083 1001 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 1001 L C 2.452 179.236 176.870 -0.143 0.000 1.083 1001 L CA 1.758 56.393 54.840 -0.343 0.000 0.752 1001 L CB -0.478 41.226 42.059 -0.591 0.000 0.899 1001 L HN 0.121 nan 8.230 nan 0.000 0.433 1002 K N -1.021 119.265 120.400 -0.190 0.000 2.217 1002 K HA -0.073 4.247 4.320 -0.001 0.000 0.202 1002 K C 1.652 178.192 176.600 -0.100 0.000 1.051 1002 K CA 1.035 57.254 56.287 -0.112 0.000 0.952 1002 K CB -0.130 32.298 32.500 -0.121 0.000 0.736 1002 K HN 0.322 nan 8.250 nan 0.000 0.453 1003 N N 0.863 119.477 118.700 -0.144 0.000 2.250 1003 N HA -0.019 4.720 4.740 -0.001 0.000 0.181 1003 N C 1.592 177.025 175.510 -0.129 0.000 1.017 1003 N CA 0.826 53.797 53.050 -0.131 0.000 0.866 1003 N CB 0.049 38.435 38.487 -0.169 0.000 0.985 1003 N HN 0.091 nan 8.380 nan 0.000 0.429 1004 L N -1.264 119.868 121.223 -0.152 0.000 2.446 1004 L HA 0.072 4.412 4.340 -0.001 0.000 0.219 1004 L C -0.186 176.355 176.870 -0.549 0.000 1.116 1004 L CA 0.556 55.231 54.840 -0.274 0.000 0.844 1004 L CB 0.140 42.069 42.059 -0.217 0.000 0.970 1004 L HN 0.113 nan 8.230 nan 0.000 0.457 1005 Y N -0.540 119.731 120.300 -0.048 0.000 2.511 1005 Y HA 0.326 4.875 4.550 -0.001 0.000 0.356 1005 Y C -1.992 173.878 175.900 -0.051 0.000 1.002 1005 Y CA -2.420 55.658 58.100 -0.037 0.000 1.127 1005 Y CB -0.088 38.346 38.460 -0.043 0.000 1.137 1005 Y HN -0.005 nan 8.280 nan 0.000 0.652 1006 P HA 0.000 nan 4.420 nan 0.000 0.216 1006 P CA 0.000 63.101 63.100 0.001 0.000 0.800 1006 P CB 0.000 31.686 31.700 -0.023 0.000 0.726