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 3jqx_1_A DATA FIRST_RESID 903 DATA SEQUENCE YPIGTEKEPN NSKETASGPI VPGIPVSGTI ENTSDQDYFY FDVITPGEVK DATA SEQUENCE IDINKLGYGG ATWVVYDENN NAVSYATDDG QNLSGKFKAD KPGRYYIHLY DATA SEQUENCE MFNGSYMPYR INIEGSV 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 903 Y HA 0.000 nan 4.550 nan 0.000 0.201 903 Y C 0.000 175.911 175.900 0.019 0.000 1.272 903 Y CA 0.000 58.117 58.100 0.028 0.000 1.940 903 Y CB 0.000 38.481 38.460 0.035 0.000 1.050 904 P HA 0.304 nan 4.420 nan 0.000 0.271 904 P C 0.181 177.512 177.300 0.051 0.000 1.218 904 P CA -0.308 62.816 63.100 0.040 0.000 0.780 904 P CB 0.936 32.637 31.700 0.002 0.000 0.901 905 I N -1.710 118.878 120.570 0.031 0.000 2.834 905 I HA 0.652 4.823 4.170 0.002 0.000 0.305 905 I C 0.825 176.958 176.117 0.028 0.000 1.008 905 I CA -0.410 60.916 61.300 0.043 0.000 1.273 905 I CB 1.516 39.552 38.000 0.061 0.000 1.432 905 I HN 0.396 nan 8.210 nan 0.000 0.557 906 G N 1.622 110.442 108.800 0.033 0.000 3.274 906 G HA2 0.305 4.266 3.960 0.002 0.000 0.250 906 G HA3 0.305 4.266 3.960 0.002 0.000 0.250 906 G C 0.143 175.057 174.900 0.024 0.000 1.024 906 G CA 0.282 45.390 45.100 0.013 0.000 0.840 906 G HN 0.737 nan 8.290 nan 0.000 0.522 907 T N 0.320 114.913 114.554 0.064 0.000 2.885 907 T HA 0.421 4.772 4.350 0.002 0.000 0.322 907 T C -1.004 173.804 174.700 0.181 0.000 1.387 907 T CA -0.584 61.570 62.100 0.089 0.000 1.041 907 T CB 1.714 70.609 68.868 0.045 0.000 1.287 907 T HN 0.340 nan 8.240 nan 0.000 0.491 908 E N 1.730 122.086 120.200 0.259 0.000 2.392 908 E HA 0.485 4.835 4.350 0.002 0.000 0.256 908 E C -0.674 175.999 176.600 0.121 0.000 1.145 908 E CA -0.767 55.802 56.400 0.282 0.000 0.929 908 E CB 0.607 30.511 29.700 0.340 0.000 0.998 908 E HN 0.280 nan 8.360 nan 0.000 0.442 909 K N 1.750 122.191 120.400 0.069 0.000 2.616 909 K HA 0.155 4.476 4.320 0.002 0.000 0.241 909 K C -1.189 175.431 176.600 0.033 0.000 0.961 909 K CA -0.384 55.933 56.287 0.050 0.000 0.942 909 K CB 1.034 33.565 32.500 0.052 0.000 1.153 909 K HN 0.424 nan 8.250 nan 0.000 0.452 910 E N 3.877 124.100 120.200 0.038 0.000 2.373 910 E HA 0.167 4.518 4.350 0.002 0.000 0.267 910 E C -1.887 174.730 176.600 0.029 0.000 1.032 910 E CA -1.514 54.907 56.400 0.036 0.000 0.889 910 E CB 0.321 30.049 29.700 0.046 0.000 0.984 910 E HN 0.563 nan 8.360 nan 0.000 0.425 911 P HA 0.160 nan 4.420 nan 0.000 0.281 911 P C -0.309 177.003 177.300 0.019 0.000 1.252 911 P CA -0.350 62.765 63.100 0.026 0.000 0.778 911 P CB 0.487 32.197 31.700 0.016 0.000 0.895 912 N N 1.363 120.081 118.700 0.029 0.000 2.451 912 N HA 0.029 4.770 4.740 0.002 0.000 0.271 912 N C -0.193 175.388 175.510 0.119 0.000 1.410 912 N CA -0.421 52.642 53.050 0.021 0.000 0.884 912 N CB -0.888 37.557 38.487 -0.069 0.000 1.332 912 N HN 0.068 nan 8.380 nan 0.000 0.498 913 N N 0.241 119.001 118.700 0.100 0.000 2.434 913 N HA 0.023 4.764 4.740 0.002 0.000 0.196 913 N C -0.563 174.975 175.510 0.047 0.000 1.183 913 N CA 0.143 53.299 53.050 0.176 0.000 0.849 913 N CB 0.240 38.794 38.487 0.110 0.000 0.992 913 N HN 0.551 nan 8.380 nan 0.000 0.460 914 S N -2.405 113.116 115.700 -0.299 0.000 2.625 914 S HA 0.373 4.844 4.470 0.002 0.000 0.271 914 S C 0.416 174.375 174.600 -1.068 0.000 1.161 914 S CA -0.948 56.682 58.200 -0.950 0.000 0.820 914 S CB 1.770 64.679 63.200 -0.484 0.000 1.137 914 S HN -0.134 nan 8.310 nan 0.000 0.470 915 K N 0.400 120.075 120.400 -1.209 0.000 2.103 915 K HA -0.109 4.212 4.320 0.002 0.000 0.207 915 K C 1.285 177.644 176.600 -0.402 0.000 1.048 915 K CA 1.923 57.773 56.287 -0.728 0.000 0.930 915 K CB -0.258 31.692 32.500 -0.916 0.000 0.716 915 K HN 0.614 nan 8.250 nan 0.000 0.444 916 E N -0.449 119.529 120.200 -0.371 0.000 2.274 916 E HA -0.097 4.254 4.350 0.002 0.000 0.194 916 E C 1.475 178.003 176.600 -0.120 0.000 0.996 916 E CA 1.385 57.656 56.400 -0.215 0.000 0.840 916 E CB -0.011 29.564 29.700 -0.208 0.000 0.772 916 E HN 0.381 nan 8.360 nan 0.000 0.491 917 T N -2.293 112.183 114.554 -0.129 0.000 3.134 917 T HA 0.533 4.884 4.350 0.002 0.000 0.260 917 T C 0.735 175.457 174.700 0.037 0.000 1.027 917 T CA -0.104 61.973 62.100 -0.038 0.000 0.913 917 T CB 0.073 68.912 68.868 -0.047 0.000 1.046 917 T HN 0.115 nan 8.240 nan 0.000 0.553 918 A N 1.766 124.646 122.820 0.100 0.000 2.587 918 A HA 0.434 4.755 4.320 0.002 0.000 0.235 918 A C 0.665 178.399 177.584 0.251 0.000 1.044 918 A CA -0.224 51.951 52.037 0.230 0.000 0.754 918 A CB -0.136 19.174 19.000 0.516 0.000 0.968 918 A HN 0.516 nan 8.150 nan 0.000 0.509 919 S N 1.089 116.812 115.700 0.038 0.000 2.528 919 S HA 0.605 5.076 4.470 0.002 0.000 0.277 919 S C 0.661 175.257 174.600 -0.008 0.000 1.297 919 S CA 0.237 58.466 58.200 0.048 0.000 1.052 919 S CB 0.922 64.111 63.200 -0.018 0.000 0.917 919 S HN 1.582 nan 8.310 nan 0.000 0.492 920 G N 2.688 111.346 108.800 -0.238 0.000 2.340 920 G HA2 0.527 4.488 3.960 0.002 0.000 0.299 920 G HA3 0.527 4.488 3.960 0.002 0.000 0.299 920 G C -3.518 171.064 174.900 -0.531 0.000 1.291 920 G CA -0.854 43.778 45.100 -0.779 0.000 0.841 920 G HN 0.463 nan 8.290 nan 0.000 0.500 921 P HA 0.544 nan 4.420 nan 0.000 0.281 921 P C -0.470 176.724 177.300 -0.176 0.000 1.249 921 P CA -0.388 62.426 63.100 -0.477 0.000 0.810 921 P CB 1.470 33.141 31.700 -0.049 0.000 1.008 922 I N 1.593 122.112 120.570 -0.085 0.000 2.385 922 I HA 0.332 4.503 4.170 0.002 0.000 0.294 922 I C 0.626 176.723 176.117 -0.034 0.000 0.988 922 I CA -0.869 60.408 61.300 -0.039 0.000 1.265 922 I CB 1.571 39.540 38.000 -0.051 0.000 1.388 922 I HN 0.159 nan 8.210 nan 0.000 0.480 923 V N 4.017 123.893 119.914 -0.063 0.000 2.914 923 V HA 0.668 4.789 4.120 0.002 0.000 0.314 923 V C -2.787 173.245 176.094 -0.103 0.000 1.084 923 V CA -2.596 59.664 62.300 -0.067 0.000 0.963 923 V CB 1.608 33.408 31.823 -0.037 0.000 1.025 923 V HN 0.452 nan 8.190 nan 0.000 0.432 924 P HA 0.397 nan 4.420 nan 0.000 0.269 924 P C 0.953 178.200 177.300 -0.089 0.000 1.209 924 P CA 1.726 64.754 63.100 -0.120 0.000 0.776 924 P CB 0.909 32.541 31.700 -0.114 0.000 0.876 925 G N 1.737 110.485 108.800 -0.086 0.000 2.199 925 G HA2 -0.229 3.732 3.960 0.002 0.000 0.254 925 G HA3 -0.229 3.732 3.960 0.002 0.000 0.254 925 G C 0.063 174.927 174.900 -0.060 0.000 0.982 925 G CA -0.210 44.850 45.100 -0.067 0.000 0.632 925 G HN 0.512 nan 8.290 nan 0.000 0.529 926 I N 2.093 122.623 120.570 -0.067 0.000 2.495 926 I HA 0.276 4.447 4.170 0.002 0.000 0.277 926 I C -2.335 173.740 176.117 -0.069 0.000 1.045 926 I CA -2.083 59.183 61.300 -0.056 0.000 1.135 926 I CB 1.913 39.887 38.000 -0.043 0.000 1.241 926 I HN -0.144 nan 8.210 nan 0.000 0.469 927 P HA 0.104 nan 4.420 nan 0.000 0.269 927 P C -0.584 176.675 177.300 -0.068 0.000 1.209 927 P CA -0.124 62.930 63.100 -0.075 0.000 0.776 927 P CB 0.883 32.545 31.700 -0.062 0.000 0.876 928 V N 2.658 122.519 119.914 -0.088 0.000 2.417 928 V HA 0.300 4.421 4.120 0.002 0.000 0.291 928 V C 0.296 176.353 176.094 -0.062 0.000 1.024 928 V CA -0.246 62.010 62.300 -0.072 0.000 0.861 928 V CB 1.578 33.324 31.823 -0.128 0.000 0.985 928 V HN 0.487 nan 8.190 nan 0.000 0.436 929 S N 2.501 118.165 115.700 -0.059 0.000 2.578 929 S HA 0.916 5.387 4.470 0.002 0.000 0.283 929 S C 0.359 174.821 174.600 -0.231 0.000 1.195 929 S CA 0.038 58.147 58.200 -0.153 0.000 1.050 929 S CB 1.742 64.871 63.200 -0.118 0.000 1.012 929 S HN 1.173 nan 8.310 nan 0.000 0.511 930 G N 0.528 108.906 108.800 -0.702 0.000 2.554 930 G HA2 0.612 4.573 3.960 0.002 0.000 0.306 930 G HA3 0.612 4.573 3.960 0.002 0.000 0.306 930 G C -1.667 172.605 174.900 -1.047 0.000 1.320 930 G CA -0.492 44.190 45.100 -0.697 0.000 0.800 930 G HN 0.604 nan 8.290 nan 0.000 0.481 931 T N 0.647 114.893 114.554 -0.512 0.000 2.971 931 T HA 0.430 4.781 4.350 0.002 0.000 0.304 931 T C -0.353 174.349 174.700 0.004 0.000 1.038 931 T CA -0.270 61.624 62.100 -0.344 0.000 1.007 931 T CB 1.226 69.913 68.868 -0.303 0.000 1.055 931 T HN 0.483 nan 8.240 nan 0.000 0.451 932 I N 3.498 124.128 120.570 0.100 0.000 2.347 932 I HA 0.154 4.325 4.170 0.002 0.000 0.294 932 I C 1.587 177.668 176.117 -0.059 0.000 1.090 932 I CA -0.334 61.022 61.300 0.093 0.000 1.314 932 I CB 0.707 38.761 38.000 0.091 0.000 1.423 932 I HN 0.673 nan 8.210 nan 0.000 0.503 933 E N 4.937 125.150 120.200 0.022 0.000 2.204 933 E HA -0.131 4.220 4.350 0.002 0.000 0.194 933 E C -0.119 176.585 176.600 0.173 0.000 0.989 933 E CA 0.892 57.349 56.400 0.095 0.000 0.824 933 E CB -0.086 29.701 29.700 0.145 0.000 0.756 933 E HN 0.894 nan 8.360 nan 0.000 0.477 934 N N -3.017 115.754 118.700 0.118 0.000 3.836 934 N HA -0.094 4.647 4.740 0.002 0.000 0.229 934 N C 0.371 175.939 175.510 0.097 0.000 1.375 934 N CA 0.268 53.389 53.050 0.118 0.000 0.838 934 N CB 0.063 38.624 38.487 0.123 0.000 1.447 934 N HN -0.190 nan 8.380 nan 0.000 0.458 935 T N -3.331 111.278 114.554 0.093 0.000 2.977 935 T HA -0.053 4.298 4.350 0.002 0.000 0.271 935 T C 1.102 175.875 174.700 0.121 0.000 1.105 935 T CA 1.579 63.742 62.100 0.105 0.000 1.116 935 T CB -0.601 68.331 68.868 0.106 0.000 0.878 935 T HN 0.420 nan 8.240 nan 0.000 0.509 936 S N 1.209 116.973 115.700 0.107 0.000 2.522 936 S HA 0.081 4.552 4.470 0.002 0.000 0.227 936 S C 0.526 175.194 174.600 0.114 0.000 0.986 936 S CA 0.017 58.279 58.200 0.103 0.000 0.929 936 S CB -0.329 62.921 63.200 0.084 0.000 0.769 936 S HN 0.600 nan 8.310 nan 0.000 0.529 937 D N 2.773 123.246 120.400 0.122 0.000 2.336 937 D HA 0.117 4.758 4.640 0.002 0.000 0.249 937 D C -0.322 176.077 176.300 0.164 0.000 1.213 937 D CA -0.039 54.040 54.000 0.133 0.000 0.870 937 D CB 0.402 41.276 40.800 0.123 0.000 1.076 937 D HN 0.051 nan 8.370 nan 0.000 0.483 938 Q N 2.937 122.849 119.800 0.187 0.000 2.257 938 Q HA 0.319 4.660 4.340 0.002 0.000 0.255 938 Q C -0.885 175.236 176.000 0.202 0.000 0.920 938 Q CA -0.502 55.437 55.803 0.225 0.000 0.927 938 Q CB 1.670 30.591 28.738 0.306 0.000 1.229 938 Q HN 0.432 nan 8.270 nan 0.000 0.433 939 D N 2.607 123.091 120.400 0.141 0.000 2.414 939 D HA 0.298 4.939 4.640 0.002 0.000 0.232 939 D C -0.862 175.437 176.300 -0.001 0.000 1.070 939 D CA -0.202 53.856 54.000 0.096 0.000 0.839 939 D CB 0.599 41.547 40.800 0.246 0.000 1.079 939 D HN 0.267 nan 8.370 nan 0.000 0.521 940 Y N 1.476 121.712 120.300 -0.107 0.000 2.387 940 Y HA 0.540 5.097 4.550 0.011 0.000 0.336 940 Y C -0.044 175.643 175.900 -0.354 0.000 1.067 940 Y CA -0.719 57.378 58.100 -0.005 0.000 1.114 940 Y CB 1.079 39.588 38.460 0.082 0.000 1.208 940 Y HN 0.184 nan 8.280 nan 0.000 0.458 941 F N 1.554 121.753 119.950 0.416 0.000 2.611 941 F HA 0.617 5.146 4.527 0.002 0.000 0.324 941 F C -0.743 175.285 175.800 0.379 0.000 1.061 941 F CA -1.451 56.730 58.000 0.302 0.000 0.954 941 F CB 1.746 40.847 39.000 0.168 0.000 1.301 941 F HN 0.432 nan 8.300 nan 0.000 0.482 942 Y N 0.349 120.844 120.300 0.325 0.000 2.588 942 Y HA 0.830 5.383 4.550 0.004 0.000 0.343 942 Y C -1.667 174.328 175.900 0.159 0.000 1.065 942 Y CA -2.233 55.872 58.100 0.009 0.000 1.038 942 Y CB 1.781 40.039 38.460 -0.336 0.000 1.297 942 Y HN 0.542 nan 8.280 nan 0.000 0.467 943 F N -0.715 119.334 119.950 0.165 0.000 2.662 943 F HA 0.731 5.259 4.527 0.001 0.000 0.312 943 F C -1.849 174.076 175.800 0.210 0.000 1.113 943 F CA -1.189 56.876 58.000 0.109 0.000 0.951 943 F CB 1.743 40.760 39.000 0.029 0.000 1.344 943 F HN 0.390 nan 8.300 nan 0.000 0.462 944 D N 1.651 122.259 120.400 0.346 0.000 2.391 944 D HA 0.457 5.098 4.640 0.002 0.000 0.245 944 D C -0.944 175.534 176.300 0.296 0.000 1.069 944 D CA -0.285 53.861 54.000 0.243 0.000 0.831 944 D CB 2.814 43.724 40.800 0.183 0.000 1.204 944 D HN 0.437 nan 8.370 nan 0.000 0.503 945 V N 3.994 124.097 119.914 0.315 0.000 2.406 945 V HA 0.140 4.261 4.120 0.002 0.000 0.272 945 V C 1.180 177.378 176.094 0.172 0.000 1.043 945 V CA -0.365 62.085 62.300 0.250 0.000 0.915 945 V CB 1.470 33.468 31.823 0.292 0.000 0.988 945 V HN 0.491 nan 8.190 nan 0.000 0.466 946 I N 3.097 123.735 120.570 0.112 0.000 3.339 946 I HA 0.133 4.304 4.170 0.002 0.000 0.285 946 I C 0.897 177.053 176.117 0.064 0.000 1.201 946 I CA 0.837 62.185 61.300 0.081 0.000 1.434 946 I CB 0.103 38.138 38.000 0.059 0.000 1.152 946 I HN 0.652 nan 8.210 nan 0.000 0.443 947 T N 0.156 114.742 114.554 0.054 0.000 2.912 947 T HA 0.484 4.835 4.350 0.002 0.000 0.299 947 T C -2.738 171.984 174.700 0.035 0.000 1.052 947 T CA -1.802 60.322 62.100 0.040 0.000 0.996 947 T CB 1.875 70.754 68.868 0.020 0.000 1.070 947 T HN -0.265 nan 8.240 nan 0.000 0.465 948 P HA 0.392 nan 4.420 nan 0.000 0.264 948 P C 0.333 177.627 177.300 -0.011 0.000 1.173 948 P CA 0.868 63.986 63.100 0.030 0.000 0.761 948 P CB 0.201 31.922 31.700 0.036 0.000 0.794 949 G N 0.784 109.556 108.800 -0.046 0.000 2.325 949 G HA2 0.133 4.094 3.960 0.002 0.000 0.297 949 G HA3 0.133 4.094 3.960 0.002 0.000 0.297 949 G C -1.565 173.229 174.900 -0.176 0.000 1.448 949 G CA -0.701 44.345 45.100 -0.089 0.000 0.838 949 G HN 0.329 nan 8.290 nan 0.000 0.579 950 E N -0.523 119.569 120.200 -0.180 0.000 2.384 950 E HA 0.396 4.747 4.350 0.002 0.000 0.266 950 E C -0.316 176.068 176.600 -0.360 0.000 1.012 950 E CA 0.038 56.284 56.400 -0.255 0.000 0.901 950 E CB 2.044 31.650 29.700 -0.157 0.000 0.967 950 E HN 0.285 nan 8.360 nan 0.000 0.435 951 V N 3.909 123.482 119.914 -0.568 0.000 2.588 951 V HA 0.298 4.419 4.120 0.002 0.000 0.304 951 V C -0.210 175.648 176.094 -0.394 0.000 1.042 951 V CA -0.818 61.136 62.300 -0.577 0.000 0.877 951 V CB 1.809 33.092 31.823 -0.901 0.000 0.996 951 V HN 0.503 nan 8.190 nan 0.000 0.425 952 K N 5.533 125.769 120.400 -0.274 0.000 2.270 952 K HA 0.743 5.064 4.320 0.002 0.000 0.255 952 K C -1.328 175.159 176.600 -0.189 0.000 0.936 952 K CA -0.624 55.573 56.287 -0.150 0.000 0.809 952 K CB 2.715 35.157 32.500 -0.096 0.000 1.131 952 K HN 0.486 nan 8.250 nan 0.000 0.427 953 I N 2.086 122.591 120.570 -0.109 0.000 2.465 953 I HA 0.295 4.466 4.170 0.002 0.000 0.291 953 I C -0.905 175.197 176.117 -0.024 0.000 1.014 953 I CA -0.737 60.423 61.300 -0.232 0.000 1.093 953 I CB 1.946 39.577 38.000 -0.616 0.000 1.267 953 I HN 0.504 nan 8.210 nan 0.000 0.431 954 D N 7.860 128.208 120.400 -0.087 0.000 2.696 954 D HA 0.479 5.120 4.640 0.002 0.000 0.251 954 D C -0.617 175.663 176.300 -0.034 0.000 1.188 954 D CA -0.167 53.842 54.000 0.015 0.000 0.876 954 D CB 3.014 43.811 40.800 -0.005 0.000 1.334 954 D HN 0.315 nan 8.370 nan 0.000 0.540 955 I N 2.138 122.744 120.570 0.060 0.000 2.390 955 I HA 0.172 4.343 4.170 0.002 0.000 0.283 955 I C -0.154 175.990 176.117 0.044 0.000 1.016 955 I CA -0.675 60.629 61.300 0.006 0.000 1.151 955 I CB 0.983 38.959 38.000 -0.042 0.000 1.293 955 I HN 0.007 nan 8.210 nan 0.000 0.458 956 N N 6.730 125.446 118.700 0.027 0.000 2.442 956 N HA 0.156 4.897 4.740 0.002 0.000 0.265 956 N C -0.671 174.862 175.510 0.039 0.000 1.138 956 N CA -0.424 52.639 53.050 0.022 0.000 0.956 956 N CB 0.736 39.224 38.487 0.002 0.000 1.067 956 N HN 0.430 nan 8.380 nan 0.000 0.474 957 K N 2.548 122.954 120.400 0.009 0.000 2.285 957 K HA 0.184 4.505 4.320 0.002 0.000 0.286 957 K C 0.103 176.672 176.600 -0.051 0.000 1.072 957 K CA -0.115 56.168 56.287 -0.007 0.000 0.913 957 K CB 0.793 33.269 32.500 -0.041 0.000 1.067 957 K HN 0.471 nan 8.250 nan 0.000 0.479 958 L N 2.324 123.519 121.223 -0.047 0.000 2.872 958 L HA 0.260 4.601 4.340 0.002 0.000 0.245 958 L C 0.661 177.449 176.870 -0.137 0.000 1.211 958 L CA -0.446 54.340 54.840 -0.090 0.000 1.013 958 L CB 0.544 42.564 42.059 -0.065 0.000 1.326 958 L HN 0.723 nan 8.230 nan 0.000 0.525 959 G N -1.887 106.806 108.800 -0.179 0.000 2.687 959 G HA2 0.469 4.430 3.960 0.002 0.000 0.291 959 G HA3 0.469 4.430 3.960 0.002 0.000 0.291 959 G C -1.898 172.808 174.900 -0.323 0.000 1.420 959 G CA -0.448 44.519 45.100 -0.222 0.000 0.796 959 G HN -0.220 nan 8.290 nan 0.000 0.485 960 Y N -0.281 120.034 120.300 0.024 0.000 2.335 960 Y HA 0.648 5.240 4.550 0.071 0.000 0.323 960 Y C 0.985 176.872 175.900 -0.022 0.000 1.224 960 Y CA 0.625 58.727 58.100 0.003 0.000 1.241 960 Y CB 1.865 40.334 38.460 0.016 0.000 1.235 960 Y HN 1.204 nan 8.280 nan 0.000 0.492 961 G N -0.420 108.449 108.800 0.116 0.000 2.334 961 G HA2 0.362 4.323 3.960 0.002 0.000 0.566 961 G HA3 0.362 4.323 3.960 0.002 0.000 0.566 961 G C -0.982 173.821 174.900 -0.162 0.000 1.413 961 G CA -0.651 44.433 45.100 -0.027 0.000 0.993 961 G HN 0.905 nan 8.290 nan 0.000 0.642 962 G N -0.437 108.133 108.800 -0.384 0.000 2.329 962 G HA2 0.904 4.865 3.960 0.002 0.000 0.309 962 G HA3 0.904 4.865 3.960 0.002 0.000 0.309 962 G C 0.156 174.223 174.900 -1.389 0.000 1.110 962 G CA 0.968 45.550 45.100 -0.863 0.000 0.923 962 G HN 1.881 nan 8.290 nan 0.000 0.430 963 A N 2.068 124.414 122.820 -0.791 0.000 2.532 963 A HA 0.973 5.294 4.320 0.002 0.000 0.290 963 A C -0.301 177.117 177.584 -0.276 0.000 1.143 963 A CA -0.635 51.059 52.037 -0.571 0.000 0.728 963 A CB 2.248 21.049 19.000 -0.331 0.000 1.317 963 A HN 1.196 nan 8.150 nan 0.000 0.414 964 T N -0.211 114.127 114.554 -0.360 0.000 2.733 964 T HA 0.650 5.001 4.350 0.002 0.000 0.312 964 T C -2.179 172.321 174.700 -0.334 0.000 1.590 964 T CA -0.325 61.586 62.100 -0.315 0.000 1.005 964 T CB 0.910 69.673 68.868 -0.175 0.000 1.528 964 T HN 1.361 nan 8.240 nan 0.000 0.496 965 W N 1.533 122.712 121.300 -0.201 0.000 3.031 965 W HA 0.780 5.422 4.660 -0.030 0.000 0.337 965 W C -2.115 174.353 176.519 -0.085 0.000 1.187 965 W CA -1.071 56.182 57.345 -0.153 0.000 1.166 965 W CB 0.546 29.934 29.460 -0.120 0.000 1.437 965 W HN 0.555 nan 8.180 nan 0.000 0.551 966 V N 1.817 121.919 119.914 0.313 0.000 2.789 966 V HA 0.461 4.582 4.120 0.002 0.000 0.311 966 V C -0.355 175.792 176.094 0.088 0.000 1.073 966 V CA -1.033 61.258 62.300 -0.016 0.000 0.921 966 V CB 1.616 33.215 31.823 -0.373 0.000 1.009 966 V HN 0.407 nan 8.190 nan 0.000 0.426 967 V N 4.010 123.894 119.914 -0.050 0.000 2.394 967 V HA 0.478 4.599 4.120 0.002 0.000 0.282 967 V C -0.926 174.969 176.094 -0.331 0.000 1.031 967 V CA -0.513 61.761 62.300 -0.043 0.000 0.881 967 V CB 1.081 32.941 31.823 0.061 0.000 0.982 967 V HN 0.743 nan 8.190 nan 0.000 0.451 968 Y N 2.518 122.914 120.300 0.159 0.000 2.446 968 Y HA 0.493 5.043 4.550 0.000 0.000 0.338 968 Y C 0.506 176.464 175.900 0.096 0.000 1.055 968 Y CA -1.046 57.120 58.100 0.109 0.000 1.101 968 Y CB 1.398 39.932 38.460 0.123 0.000 1.221 968 Y HN 0.817 nan 8.280 nan 0.000 0.460 969 D N -0.310 120.169 120.400 0.131 0.000 2.478 969 D HA 0.066 4.707 4.640 0.002 0.000 0.274 969 D C 0.343 176.615 176.300 -0.047 0.000 1.234 969 D CA -0.345 53.533 54.000 -0.203 0.000 1.069 969 D CB 0.474 41.131 40.800 -0.238 0.000 1.113 969 D HN 0.637 nan 8.370 nan 0.000 0.571 970 E N -1.420 118.689 120.200 -0.152 0.000 2.338 970 E HA -0.101 4.250 4.350 0.002 0.000 0.197 970 E C 0.338 176.911 176.600 -0.046 0.000 1.007 970 E CA 0.789 57.171 56.400 -0.030 0.000 0.849 970 E CB -0.354 29.302 29.700 -0.073 0.000 0.774 970 E HN 0.428 nan 8.360 nan 0.000 0.506 971 N N 0.646 119.322 118.700 -0.041 0.000 2.321 971 N HA 0.068 4.809 4.740 0.002 0.000 0.242 971 N C -0.783 174.715 175.510 -0.020 0.000 1.141 971 N CA -0.172 52.857 53.050 -0.035 0.000 0.864 971 N CB 0.588 39.063 38.487 -0.021 0.000 1.100 971 N HN 0.003 nan 8.380 nan 0.000 0.510 972 N N -0.020 118.668 118.700 -0.020 0.000 2.741 972 N HA -0.183 4.558 4.740 0.002 0.000 0.251 972 N C -1.347 174.263 175.510 0.166 0.000 1.112 972 N CA 0.691 53.724 53.050 -0.028 0.000 0.750 972 N CB -1.577 36.825 38.487 -0.141 0.000 1.119 972 N HN 0.424 nan 8.380 nan 0.000 0.561 973 N N 0.514 119.328 118.700 0.189 0.000 2.499 973 N HA 0.484 5.225 4.740 0.002 0.000 0.281 973 N C 0.191 175.837 175.510 0.227 0.000 1.098 973 N CA -0.000 53.169 53.050 0.199 0.000 0.979 973 N CB 1.076 39.628 38.487 0.108 0.000 1.121 973 N HN 0.319 nan 8.380 nan 0.000 0.466 974 A N 1.108 124.001 122.820 0.121 0.000 2.362 974 A HA 0.315 4.636 4.320 0.002 0.000 0.276 974 A C 1.222 178.725 177.584 -0.136 0.000 1.153 974 A CA -0.615 51.277 52.037 -0.240 0.000 0.813 974 A CB 0.083 18.863 19.000 -0.366 0.000 1.081 974 A HN 0.591 nan 8.150 nan 0.000 0.507 975 V N -0.081 119.680 119.914 -0.255 0.000 3.645 975 V HA 0.461 4.582 4.120 0.002 0.000 0.275 975 V C 0.509 176.467 176.094 -0.228 0.000 1.356 975 V CA 0.803 62.965 62.300 -0.230 0.000 1.051 975 V CB -0.348 31.221 31.823 -0.423 0.000 0.828 975 V HN 0.910 nan 8.190 nan 0.000 0.441 976 S N -0.751 114.801 115.700 -0.248 0.000 2.548 976 S HA 0.713 5.184 4.470 0.002 0.000 0.278 976 S C -1.922 172.597 174.600 -0.135 0.000 1.150 976 S CA -0.405 57.791 58.200 -0.008 0.000 0.907 976 S CB 1.388 64.694 63.200 0.177 0.000 1.108 976 S HN 0.326 nan 8.310 nan 0.000 0.459 977 Y N 1.782 122.023 120.300 -0.099 0.000 2.468 977 Y HA 0.719 5.268 4.550 -0.001 0.000 0.342 977 Y C 0.671 176.169 175.900 -0.671 0.000 1.021 977 Y CA -0.485 57.431 58.100 -0.307 0.000 1.079 977 Y CB 1.803 40.140 38.460 -0.206 0.000 1.226 977 Y HN 0.868 nan 8.280 nan 0.000 0.460 978 A N 1.342 123.542 122.820 -1.034 0.000 2.445 978 A HA 0.492 4.813 4.320 0.002 0.000 0.242 978 A C -0.188 177.086 177.584 -0.516 0.000 1.075 978 A CA -0.059 51.208 52.037 -1.283 0.000 0.777 978 A CB -0.109 17.881 19.000 -1.683 0.000 1.013 978 A HN 0.692 nan 8.150 nan 0.000 0.493 979 T N 1.900 116.243 114.554 -0.351 0.000 2.770 979 T HA 0.333 4.684 4.350 0.002 0.000 0.283 979 T C -0.757 173.863 174.700 -0.134 0.000 0.988 979 T CA -0.262 61.733 62.100 -0.175 0.000 0.957 979 T CB 0.993 69.806 68.868 -0.092 0.000 0.930 979 T HN 0.671 nan 8.240 nan 0.000 0.443 980 D N 2.564 122.905 120.400 -0.098 0.000 2.325 980 D HA 0.118 4.759 4.640 0.002 0.000 0.251 980 D C 0.592 176.877 176.300 -0.025 0.000 1.196 980 D CA -0.631 53.339 54.000 -0.051 0.000 0.866 980 D CB 1.019 41.805 40.800 -0.023 0.000 1.101 980 D HN 0.585 nan 8.370 nan 0.000 0.476 981 D N 2.540 122.932 120.400 -0.012 0.000 2.328 981 D HA 0.172 4.813 4.640 0.002 0.000 0.221 981 D C 1.332 177.634 176.300 0.003 0.000 1.072 981 D CA 0.461 54.458 54.000 -0.004 0.000 0.850 981 D CB 0.255 41.055 40.800 -0.000 0.000 0.922 981 D HN 0.549 nan 8.370 nan 0.000 0.516 982 G N 0.084 108.888 108.800 0.006 0.000 2.561 982 G HA2 -0.280 3.681 3.960 0.002 0.000 0.203 982 G HA3 -0.280 3.681 3.960 0.002 0.000 0.203 982 G C 1.077 175.982 174.900 0.009 0.000 1.101 982 G CA 0.230 45.339 45.100 0.015 0.000 0.711 982 G HN 0.374 nan 8.290 nan 0.000 0.511 983 Q N -0.302 119.499 119.800 0.001 0.000 2.254 983 Q HA 0.218 4.559 4.340 0.002 0.000 0.259 983 Q C -0.236 175.761 176.000 -0.004 0.000 0.815 983 Q CA -0.073 55.724 55.803 -0.009 0.000 0.961 983 Q CB 0.951 29.683 28.738 -0.010 0.000 1.140 983 Q HN 0.463 nan 8.270 nan 0.000 0.502 984 N N 0.939 119.643 118.700 0.007 0.000 2.269 984 N HA 0.415 5.156 4.740 0.002 0.000 0.304 984 N C -1.180 174.352 175.510 0.037 0.000 1.072 984 N CA -0.327 52.739 53.050 0.027 0.000 0.802 984 N CB 2.144 40.648 38.487 0.029 0.000 1.348 984 N HN -0.014 nan 8.380 nan 0.000 0.484 985 L N 1.581 122.858 121.223 0.090 0.000 2.277 985 L HA 0.393 4.734 4.340 0.002 0.000 0.284 985 L C 0.269 177.325 176.870 0.310 0.000 1.028 985 L CA -0.394 54.503 54.840 0.095 0.000 0.835 985 L CB 0.724 42.844 42.059 0.102 0.000 1.215 985 L HN 0.548 nan 8.230 nan 0.000 0.425 986 S N 1.335 117.129 115.700 0.157 0.000 2.634 986 S HA 1.024 5.495 4.470 0.002 0.000 0.296 986 S C -0.230 174.506 174.600 0.227 0.000 1.104 986 S CA -0.521 57.849 58.200 0.282 0.000 0.920 986 S CB 2.653 65.942 63.200 0.148 0.000 1.111 986 S HN 0.753 nan 8.310 nan 0.000 0.493 987 G N 0.132 109.165 108.800 0.388 0.000 2.349 987 G HA2 0.605 4.566 3.960 0.002 0.000 0.294 987 G HA3 0.605 4.566 3.960 0.002 0.000 0.294 987 G C -2.206 172.903 174.900 0.349 0.000 1.380 987 G CA -0.858 44.432 45.100 0.317 0.000 0.811 987 G HN 1.051 nan 8.290 nan 0.000 0.519 988 K N -1.532 119.046 120.400 0.297 0.000 2.579 988 K HA 0.826 5.147 4.320 0.002 0.000 0.284 988 K C -1.352 175.432 176.600 0.307 0.000 0.990 988 K CA -1.129 55.279 56.287 0.202 0.000 0.880 988 K CB 2.271 34.806 32.500 0.058 0.000 1.488 988 K HN 1.427 nan 8.250 nan 0.000 0.425 989 F N -1.560 118.417 119.950 0.045 0.000 2.741 989 F HA 0.631 5.157 4.527 -0.002 0.000 0.313 989 F C -1.773 174.034 175.800 0.012 0.000 1.153 989 F CA -1.124 56.904 58.000 0.046 0.000 0.931 989 F CB 1.587 40.633 39.000 0.075 0.000 1.335 989 F HN 0.444 nan 8.300 nan 0.000 0.460 990 K N 1.887 122.354 120.400 0.110 0.000 2.316 990 K HA 0.740 5.061 4.320 0.002 0.000 0.267 990 K C -0.847 175.843 176.600 0.149 0.000 1.025 990 K CA -0.449 55.838 56.287 0.001 0.000 0.896 990 K CB 1.246 33.787 32.500 0.069 0.000 1.124 990 K HN 0.923 nan 8.250 nan 0.000 0.451 991 A N 4.222 127.016 122.820 -0.044 0.000 2.437 991 A HA 0.165 4.486 4.320 0.002 0.000 0.303 991 A C 0.031 177.707 177.584 0.153 0.000 1.324 991 A CA -0.357 51.779 52.037 0.166 0.000 0.983 991 A CB 0.046 19.028 19.000 -0.029 0.000 1.142 991 A HN 0.849 nan 8.150 nan 0.000 0.541 992 D N 1.239 121.761 120.400 0.203 0.000 2.277 992 D HA 0.037 4.678 4.640 0.002 0.000 0.208 992 D C 0.329 176.715 176.300 0.143 0.000 0.962 992 D CA 1.477 55.562 54.000 0.141 0.000 0.865 992 D CB 0.256 41.135 40.800 0.131 0.000 0.939 992 D HN 0.560 nan 8.370 nan 0.000 0.510 993 K N 0.298 120.820 120.400 0.203 0.000 2.397 993 K HA 0.379 4.700 4.320 0.002 0.000 0.253 993 K C -2.637 174.099 176.600 0.226 0.000 0.932 993 K CA -1.915 54.476 56.287 0.172 0.000 0.795 993 K CB 2.649 35.230 32.500 0.133 0.000 1.159 993 K HN -0.219 nan 8.250 nan 0.000 0.424 994 P HA 0.129 nan 4.420 nan 0.000 0.267 994 P C -0.309 177.080 177.300 0.149 0.000 1.201 994 P CA 0.042 63.244 63.100 0.170 0.000 0.775 994 P CB 0.690 32.450 31.700 0.101 0.000 0.854 995 G N 0.131 109.027 108.800 0.160 0.000 2.356 995 G HA2 0.233 4.194 3.960 0.002 0.000 0.300 995 G HA3 0.233 4.194 3.960 0.002 0.000 0.300 995 G C -1.653 173.243 174.900 -0.006 0.000 1.331 995 G CA -1.030 44.076 45.100 0.010 0.000 0.905 995 G HN 0.599 nan 8.290 nan 0.000 0.587 996 R N -0.384 120.010 120.500 -0.175 0.000 2.390 996 R HA 0.644 4.985 4.340 0.002 0.000 0.291 996 R C -1.072 174.898 176.300 -0.549 0.000 1.070 996 R CA -0.357 55.574 56.100 -0.283 0.000 1.014 996 R CB 0.378 30.466 30.300 -0.354 0.000 1.007 996 R HN 0.487 nan 8.270 nan 0.000 0.466 997 Y N 2.889 122.778 120.300 -0.684 0.000 2.509 997 Y HA 0.390 4.940 4.550 0.001 0.000 0.341 997 Y C -0.929 174.469 175.900 -0.838 0.000 1.038 997 Y CA -0.572 57.092 58.100 -0.726 0.000 1.089 997 Y CB 1.667 39.544 38.460 -0.971 0.000 1.241 997 Y HN 0.453 nan 8.280 nan 0.000 0.468 998 Y N 2.049 122.377 120.300 0.046 0.000 2.376 998 Y HA 0.587 5.136 4.550 -0.001 0.000 0.340 998 Y C -0.583 175.538 175.900 0.369 0.000 0.965 998 Y CA -1.060 57.193 58.100 0.254 0.000 1.078 998 Y CB 1.399 40.036 38.460 0.296 0.000 1.193 998 Y HN 0.326 nan 8.280 nan 0.000 0.452 999 I N 3.273 124.179 120.570 0.561 0.000 2.336 999 I HA 0.207 4.378 4.170 0.002 0.000 0.292 999 I C -0.228 176.197 176.117 0.513 0.000 0.991 999 I CA -0.474 61.092 61.300 0.443 0.000 1.227 999 I CB 0.929 39.071 38.000 0.236 0.000 1.366 999 I HN 0.645 nan 8.210 nan 0.000 0.466 1000 H N 7.331 126.591 119.070 0.316 0.000 2.597 1000 H HA 0.422 4.983 4.556 0.008 0.000 0.303 1000 H C -1.481 173.950 175.328 0.171 0.000 1.057 1000 H CA -0.970 55.105 56.048 0.044 0.000 1.261 1000 H CB 1.329 31.174 29.762 0.138 0.000 1.397 1000 H HN 0.440 nan 8.280 nan 0.000 0.461 1001 L N 7.737 129.001 121.223 0.068 0.000 2.307 1001 L HA 0.340 4.681 4.340 0.002 0.000 0.284 1001 L C -1.594 175.281 176.870 0.008 0.000 1.023 1001 L CA -0.501 54.340 54.840 0.002 0.000 0.810 1001 L CB 0.648 42.692 42.059 -0.026 0.000 1.231 1001 L HN 0.658 nan 8.230 nan 0.000 0.423 1002 Y N 2.444 122.621 120.300 -0.205 0.000 2.689 1002 Y HA 0.669 5.230 4.550 0.018 0.000 0.333 1002 Y C -1.105 174.749 175.900 -0.078 0.000 1.190 1002 Y CA -1.477 56.558 58.100 -0.108 0.000 1.063 1002 Y CB 1.474 39.874 38.460 -0.100 0.000 1.294 1002 Y HN 0.586 nan 8.280 nan 0.000 0.466 1003 M N 3.187 122.803 119.600 0.028 0.000 2.167 1003 M HA 0.337 4.818 4.480 0.002 0.000 0.333 1003 M C -0.963 175.343 176.300 0.009 0.000 1.030 1003 M CA -0.911 54.287 55.300 -0.171 0.000 0.963 1003 M CB 0.912 33.442 32.600 -0.117 0.000 1.589 1003 M HN 0.829 nan 8.290 nan 0.000 0.431 1004 F N 1.820 121.818 119.950 0.080 0.000 2.512 1004 F HA 0.388 4.933 4.527 0.030 0.000 0.296 1004 F C 0.327 176.184 175.800 0.096 0.000 1.110 1004 F CA -0.238 57.854 58.000 0.153 0.000 1.446 1004 F CB -0.060 39.029 39.000 0.148 0.000 1.092 1004 F HN 0.516 nan 8.300 nan 0.000 0.554 1005 N N 0.322 118.951 118.700 -0.118 0.000 2.812 1005 N HA 0.465 5.206 4.740 0.002 0.000 0.262 1005 N C -0.883 174.568 175.510 -0.100 0.000 1.241 1005 N CA 0.332 53.384 53.050 0.004 0.000 0.854 1005 N CB 1.302 39.885 38.487 0.159 0.000 1.506 1005 N HN 0.535 nan 8.380 nan 0.000 0.576 1006 G N 0.158 108.942 108.800 -0.027 0.000 2.356 1006 G HA2 0.276 4.237 3.960 0.002 0.000 0.294 1006 G HA3 0.276 4.237 3.960 0.002 0.000 0.294 1006 G C -0.338 174.592 174.900 0.050 0.000 1.423 1006 G CA 0.059 45.158 45.100 -0.003 0.000 0.806 1006 G HN 0.287 nan 8.290 nan 0.000 0.527 1007 S N -1.544 114.210 115.700 0.089 0.000 2.444 1007 S HA 0.329 4.800 4.470 0.002 0.000 0.223 1007 S C 0.104 174.827 174.600 0.205 0.000 1.054 1007 S CA 0.766 59.044 58.200 0.130 0.000 0.947 1007 S CB -0.094 63.184 63.200 0.129 0.000 0.850 1007 S HN 0.896 nan 8.310 nan 0.000 0.527 1008 Y N 0.704 121.032 120.300 0.047 0.000 2.323 1008 Y HA 0.554 5.126 4.550 0.037 0.000 0.322 1008 Y C -1.167 174.759 175.900 0.043 0.000 1.133 1008 Y CA -0.676 57.452 58.100 0.047 0.000 1.093 1008 Y CB 1.415 39.901 38.460 0.043 0.000 1.203 1008 Y HN 0.177 nan 8.280 nan 0.000 0.427 1009 M N 9.841 129.248 119.600 -0.321 0.000 2.022 1009 M HA 0.459 4.940 4.480 0.002 0.000 0.298 1009 M C -2.911 173.235 176.300 -0.257 0.000 0.909 1009 M CA -1.882 53.292 55.300 -0.211 0.000 0.914 1009 M CB 1.563 34.126 32.600 -0.062 0.000 1.486 1009 M HN 0.341 nan 8.290 nan 0.000 0.415 1010 P HA 0.305 nan 4.420 nan 0.000 0.274 1010 P C -1.771 175.469 177.300 -0.099 0.000 1.237 1010 P CA 0.172 63.114 63.100 -0.264 0.000 0.793 1010 P CB 0.466 32.057 31.700 -0.182 0.000 0.977 1011 Y N -1.632 118.609 120.300 -0.097 0.000 2.725 1011 Y HA 0.755 5.232 4.550 -0.122 0.000 0.333 1011 Y C -1.155 174.692 175.900 -0.087 0.000 1.242 1011 Y CA -1.543 56.504 58.100 -0.088 0.000 1.059 1011 Y CB 1.318 39.729 38.460 -0.083 0.000 1.306 1011 Y HN 0.317 nan 8.280 nan 0.000 0.454 1012 R N 1.902 122.514 120.500 0.187 0.000 2.510 1012 R HA 0.664 5.005 4.340 0.002 0.000 0.287 1012 R C -2.158 174.164 176.300 0.036 0.000 1.084 1012 R CA -0.526 55.612 56.100 0.063 0.000 0.934 1012 R CB 1.298 31.586 30.300 -0.019 0.000 1.201 1012 R HN 0.853 nan 8.270 nan 0.000 0.431 1013 I N 4.119 124.663 120.570 -0.043 0.000 2.353 1013 I HA 0.297 4.468 4.170 0.002 0.000 0.293 1013 I C -0.268 175.742 176.117 -0.177 0.000 0.992 1013 I CA -0.794 60.391 61.300 -0.191 0.000 1.268 1013 I CB 1.455 39.222 38.000 -0.388 0.000 1.387 1013 I HN 0.519 nan 8.210 nan 0.000 0.478 1014 N N 7.546 126.138 118.700 -0.180 0.000 2.314 1014 N HA 0.541 5.282 4.740 0.002 0.000 0.294 1014 N C -1.074 174.300 175.510 -0.227 0.000 1.029 1014 N CA -0.465 52.484 53.050 -0.168 0.000 0.845 1014 N CB 3.218 41.635 38.487 -0.116 0.000 1.321 1014 N HN 0.520 nan 8.380 nan 0.000 0.481 1015 I N 0.724 121.144 120.570 -0.250 0.000 2.530 1015 I HA 0.329 4.500 4.170 0.002 0.000 0.297 1015 I C -0.649 175.318 176.117 -0.250 0.000 1.011 1015 I CA -0.498 60.609 61.300 -0.322 0.000 1.107 1015 I CB 1.739 39.453 38.000 -0.476 0.000 1.285 1015 I HN 0.407 nan 8.210 nan 0.000 0.436 1016 E N 4.214 124.269 120.200 -0.243 0.000 2.312 1016 E HA 0.740 5.091 4.350 0.002 0.000 0.267 1016 E C -0.249 176.225 176.600 -0.210 0.000 0.894 1016 E CA -0.325 55.962 56.400 -0.188 0.000 0.773 1016 E CB 2.111 31.728 29.700 -0.138 0.000 1.241 1016 E HN 0.938 nan 8.360 nan 0.000 0.432 1017 G N 1.019 109.719 108.800 -0.167 0.000 2.460 1017 G HA2 -0.229 3.732 3.960 0.002 0.000 0.207 1017 G HA3 -0.229 3.732 3.960 0.002 0.000 0.207 1017 G C -0.325 174.489 174.900 -0.144 0.000 1.170 1017 G CA -0.206 44.798 45.100 -0.159 0.000 1.151 1017 G HN 0.434 nan 8.290 nan 0.000 0.575 1018 S N 0.663 116.271 115.700 -0.153 0.000 3.983 1018 S HA 0.564 5.035 4.470 0.002 0.000 0.194 1018 S C 0.237 174.796 174.600 -0.067 0.000 1.464 1018 S CA 0.379 58.519 58.200 -0.099 0.000 1.021 1018 S CB -1.071 62.075 63.200 -0.091 0.000 1.424 1018 S HN 1.129 nan 8.310 nan 0.000 0.473 1019 V N 0.000 119.875 119.914 -0.065 0.000 2.409 1019 V HA 0.000 4.121 4.120 0.002 0.000 0.244 1019 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 1019 V CB 0.000 31.777 31.823 -0.077 0.000 1.184 1019 V HN 0.000 nan 8.190 nan 0.000 0.556