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 1ovp_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 T N 2.763 117.297 114.554 -0.033 0.000 2.940 2 T HA 0.451 4.800 4.350 -0.002 0.000 0.309 2 T C -0.158 174.500 174.700 -0.070 0.000 1.056 2 T CA 0.335 62.406 62.100 -0.049 0.000 1.137 2 T CB 0.223 69.056 68.868 -0.059 0.000 0.976 2 T HN 0.529 nan 8.240 nan 0.000 0.547 3 Q N 0.404 120.156 119.800 -0.079 0.000 2.451 3 Q HA 0.540 4.879 4.340 -0.002 0.000 0.281 3 Q C 0.873 176.773 176.000 -0.167 0.000 1.099 3 Q CA -0.371 55.371 55.803 -0.102 0.000 0.806 3 Q CB 1.998 30.718 28.738 -0.030 0.000 1.419 3 Q HN 0.971 nan 8.270 nan 0.000 0.427 4 G N -0.028 108.598 108.800 -0.291 0.000 2.159 4 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.256 4 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.256 4 G C -0.222 174.287 174.900 -0.651 0.000 0.977 4 G CA 0.269 45.156 45.100 -0.356 0.000 0.652 4 G HN 0.331 nan 8.290 nan 0.000 0.531 5 V N 0.717 120.152 119.914 -0.798 0.000 2.417 5 V HA 0.827 4.946 4.120 -0.002 0.000 0.291 5 V C -0.388 175.231 176.094 -0.792 0.000 1.024 5 V CA -0.651 61.291 62.300 -0.596 0.000 0.861 5 V CB 1.268 32.924 31.823 -0.279 0.000 0.985 5 V HN 0.244 nan 8.190 nan 0.000 0.436 6 F N 1.074 121.010 119.950 -0.024 0.000 2.578 6 F HA 0.542 5.069 4.527 -0.000 0.000 0.311 6 F C 0.361 176.110 175.800 -0.086 0.000 1.094 6 F CA -0.734 57.252 58.000 -0.024 0.000 0.923 6 F CB 2.197 41.195 39.000 -0.004 0.000 1.230 6 F HN 0.243 nan 8.300 nan 0.000 0.450 7 T N 4.552 119.181 114.554 0.126 0.000 2.781 7 T HA 0.577 4.926 4.350 -0.002 0.000 0.305 7 T C -0.319 174.347 174.700 -0.056 0.000 1.001 7 T CA -0.345 61.759 62.100 0.006 0.000 0.950 7 T CB 0.181 69.060 68.868 0.017 0.000 0.955 7 T HN 0.154 nan 8.240 nan 0.000 0.471 8 L N 5.691 126.758 121.223 -0.258 0.000 2.387 8 L HA 0.535 4.874 4.340 -0.002 0.000 0.266 8 L C -1.756 174.925 176.870 -0.315 0.000 1.059 8 L CA -2.285 52.240 54.840 -0.525 0.000 0.801 8 L CB 0.143 41.575 42.059 -1.047 0.000 1.223 8 L HN 0.356 nan 8.230 nan 0.000 0.456 9 P HA 0.111 nan 4.420 nan 0.000 0.269 9 P C -0.973 176.234 177.300 -0.155 0.000 1.209 9 P CA -0.413 62.610 63.100 -0.129 0.000 0.776 9 P CB 0.607 32.276 31.700 -0.051 0.000 0.876 10 A N 3.006 125.775 122.820 -0.086 0.000 2.466 10 A HA 0.055 4.374 4.320 -0.002 0.000 0.238 10 A C 0.894 178.446 177.584 -0.053 0.000 1.074 10 A CA -0.169 51.827 52.037 -0.068 0.000 0.774 10 A CB -0.769 18.207 19.000 -0.039 0.000 1.015 10 A HN 0.727 nan 8.150 nan 0.000 0.498 11 N N -0.094 118.584 118.700 -0.037 0.000 2.707 11 N HA -0.138 4.601 4.740 -0.002 0.000 0.253 11 N C -0.547 174.955 175.510 -0.013 0.000 0.998 11 N CA 1.655 54.695 53.050 -0.016 0.000 0.751 11 N CB -1.348 37.133 38.487 -0.011 0.000 0.920 11 N HN 0.681 nan 8.380 nan 0.000 0.539 12 T N 0.583 115.123 114.554 -0.024 0.000 2.807 12 T HA 0.342 4.691 4.350 -0.002 0.000 0.279 12 T C 0.688 175.425 174.700 0.062 0.000 0.993 12 T CA -0.695 61.396 62.100 -0.015 0.000 0.970 12 T CB 1.923 70.722 68.868 -0.114 0.000 0.950 12 T HN 0.057 nan 8.240 nan 0.000 0.441 13 R N 2.179 122.718 120.500 0.064 0.000 2.491 13 R HA 0.498 4.837 4.340 -0.002 0.000 0.283 13 R C -0.531 175.870 176.300 0.169 0.000 1.072 13 R CA -0.103 56.030 56.100 0.056 0.000 1.048 13 R CB 0.230 30.540 30.300 0.015 0.000 0.983 13 R HN 0.635 nan 8.270 nan 0.000 0.450 14 F N -1.440 118.508 119.950 -0.003 0.000 2.626 14 F HA 0.710 5.236 4.527 -0.002 0.000 0.311 14 F C -0.251 175.591 175.800 0.070 0.000 1.088 14 F CA -1.387 56.650 58.000 0.062 0.000 0.949 14 F CB 1.107 40.115 39.000 0.014 0.000 1.322 14 F HN 0.462 nan 8.300 nan 0.000 0.461 15 G N 0.517 109.449 108.800 0.221 0.000 2.400 15 G HA2 0.591 4.550 3.960 -0.002 0.000 0.333 15 G HA3 0.591 4.550 3.960 -0.002 0.000 0.333 15 G C -1.966 173.081 174.900 0.245 0.000 1.143 15 G CA -1.111 44.049 45.100 0.099 0.000 0.914 15 G HN 1.072 nan 8.290 nan 0.000 0.480 16 V N 1.106 121.129 119.914 0.182 0.000 2.623 16 V HA 0.818 4.937 4.120 -0.002 0.000 0.304 16 V C -0.659 175.573 176.094 0.230 0.000 1.054 16 V CA -0.327 62.146 62.300 0.289 0.000 0.882 16 V CB 2.108 34.147 31.823 0.360 0.000 1.002 16 V HN 0.862 nan 8.190 nan 0.000 0.424 17 T N 5.782 120.424 114.554 0.147 0.000 2.916 17 T HA 0.839 5.188 4.350 -0.002 0.000 0.298 17 T C -0.599 174.002 174.700 -0.165 0.000 1.031 17 T CA -0.077 61.950 62.100 -0.122 0.000 0.993 17 T CB 1.678 70.429 68.868 -0.195 0.000 1.045 17 T HN 1.180 nan 8.240 nan 0.000 0.454 18 A N 2.508 125.099 122.820 -0.382 0.000 2.365 18 A HA 0.923 5.242 4.320 -0.002 0.000 0.318 18 A C -1.416 175.878 177.584 -0.484 0.000 1.091 18 A CA -0.669 51.240 52.037 -0.212 0.000 0.763 18 A CB 0.780 19.844 19.000 0.107 0.000 1.248 18 A HN 0.685 nan 8.150 nan 0.000 0.442 19 F N 0.621 120.597 119.950 0.043 0.000 2.546 19 F HA 0.726 5.252 4.527 -0.002 0.000 0.320 19 F C 0.572 176.394 175.800 0.037 0.000 1.076 19 F CA -0.425 57.589 58.000 0.024 0.000 0.928 19 F CB 2.470 41.486 39.000 0.027 0.000 1.189 19 F HN 0.722 nan 8.300 nan 0.000 0.465 20 A N 1.837 124.777 122.820 0.200 0.000 2.350 20 A HA 0.740 5.059 4.320 -0.002 0.000 0.324 20 A C -0.854 176.792 177.584 0.104 0.000 1.118 20 A CA -0.658 51.454 52.037 0.126 0.000 0.783 20 A CB 0.898 19.946 19.000 0.079 0.000 1.236 20 A HN 0.789 nan 8.150 nan 0.000 0.457 21 N N 1.066 119.812 118.700 0.076 0.000 2.716 21 N HA 0.341 5.080 4.740 -0.002 0.000 0.245 21 N C -1.309 174.219 175.510 0.031 0.000 1.495 21 N CA 0.045 53.125 53.050 0.050 0.000 0.759 21 N CB 1.411 39.925 38.487 0.045 0.000 1.261 21 N HN 0.647 nan 8.380 nan 0.000 0.515 22 S N -0.679 115.037 115.700 0.027 0.000 2.578 22 S HA 0.207 4.676 4.470 -0.002 0.000 0.272 22 S C 0.755 175.364 174.600 0.014 0.000 1.145 22 S CA -0.266 57.942 58.200 0.014 0.000 0.835 22 S CB 0.750 63.956 63.200 0.010 0.000 1.104 22 S HN 0.240 nan 8.310 nan 0.000 0.458 23 S N 1.490 117.195 115.700 0.008 0.000 2.436 23 S HA 0.243 4.712 4.470 -0.002 0.000 0.228 23 S C 1.060 175.666 174.600 0.009 0.000 1.014 23 S CA 0.533 58.738 58.200 0.008 0.000 0.950 23 S CB -0.746 62.457 63.200 0.004 0.000 0.784 23 S HN 1.183 nan 8.310 nan 0.000 0.504 24 G N 1.011 109.815 108.800 0.008 0.000 2.444 24 G HA2 0.461 4.420 3.960 -0.002 0.000 0.268 24 G HA3 0.461 4.420 3.960 -0.002 0.000 0.268 24 G C -0.573 174.337 174.900 0.017 0.000 1.203 24 G CA -0.528 44.578 45.100 0.010 0.000 0.835 24 G HN 0.217 nan 8.290 nan 0.000 0.543 25 T N 2.826 117.391 114.554 0.018 0.000 2.799 25 T HA 0.158 4.507 4.350 -0.002 0.000 0.296 25 T C 0.191 174.910 174.700 0.030 0.000 0.947 25 T CA 0.094 62.209 62.100 0.025 0.000 1.141 25 T CB 0.679 69.561 68.868 0.022 0.000 0.891 25 T HN 0.380 nan 8.240 nan 0.000 0.533 26 Q N 2.635 122.460 119.800 0.042 0.000 2.256 26 Q HA 0.339 4.678 4.340 -0.002 0.000 0.254 26 Q C -0.252 175.786 176.000 0.063 0.000 0.916 26 Q CA -0.187 55.648 55.803 0.053 0.000 0.932 26 Q CB 1.481 30.259 28.738 0.067 0.000 1.207 26 Q HN 0.517 nan 8.270 nan 0.000 0.426 27 T N 2.045 116.632 114.554 0.057 0.000 2.809 27 T HA 0.400 4.749 4.350 -0.002 0.000 0.296 27 T C -0.242 174.492 174.700 0.057 0.000 1.015 27 T CA -0.413 61.721 62.100 0.055 0.000 0.954 27 T CB 0.887 69.774 68.868 0.033 0.000 0.950 27 T HN 0.208 nan 8.240 nan 0.000 0.450 28 V N 4.532 124.492 119.914 0.077 0.000 2.370 28 V HA 0.478 4.597 4.120 -0.002 0.000 0.283 28 V C 0.018 176.083 176.094 -0.049 0.000 1.023 28 V CA -0.904 61.433 62.300 0.062 0.000 0.857 28 V CB 1.357 33.282 31.823 0.169 0.000 0.985 28 V HN 0.756 nan 8.190 nan 0.000 0.443 29 N N 3.767 122.441 118.700 -0.044 0.000 2.342 29 N HA 0.609 5.348 4.740 -0.002 0.000 0.293 29 N C -1.221 174.248 175.510 -0.068 0.000 1.026 29 N CA -0.333 52.664 53.050 -0.088 0.000 0.857 29 N CB 2.043 40.503 38.487 -0.046 0.000 1.256 29 N HN 0.361 nan 8.380 nan 0.000 0.484 30 V N 3.751 123.600 119.914 -0.108 0.000 2.409 30 V HA 0.502 4.621 4.120 -0.002 0.000 0.291 30 V C -0.696 175.392 176.094 -0.009 0.000 1.020 30 V CA -0.737 61.545 62.300 -0.028 0.000 0.848 30 V CB 1.050 32.856 31.823 -0.028 0.000 0.990 30 V HN 0.490 nan 8.190 nan 0.000 0.430 31 L N 5.658 126.895 121.223 0.022 0.000 2.329 31 L HA 0.692 5.031 4.340 -0.002 0.000 0.279 31 L C -0.211 176.684 176.870 0.041 0.000 1.014 31 L CA -0.393 54.456 54.840 0.016 0.000 0.814 31 L CB 1.888 43.947 42.059 0.001 0.000 1.257 31 L HN 0.363 nan 8.230 nan 0.000 0.424 32 V N 2.865 122.802 119.914 0.038 0.000 2.444 32 V HA 0.398 4.517 4.120 -0.002 0.000 0.294 32 V C 0.269 176.372 176.094 0.014 0.000 1.022 32 V CA -0.685 61.642 62.300 0.046 0.000 0.850 32 V CB 1.354 33.228 31.823 0.086 0.000 0.992 32 V HN 0.856 nan 8.190 nan 0.000 0.426 33 N N 4.878 123.578 118.700 -0.001 0.000 2.740 33 N HA -0.216 4.523 4.740 -0.002 0.000 0.248 33 N C 0.672 176.177 175.510 -0.008 0.000 1.062 33 N CA 1.106 54.151 53.050 -0.009 0.000 0.704 33 N CB -0.999 37.484 38.487 -0.006 0.000 0.968 33 N HN 0.906 nan 8.380 nan 0.000 0.547 34 N N -2.397 116.298 118.700 -0.009 0.000 2.778 34 N HA -0.261 4.478 4.740 -0.002 0.000 0.249 34 N C -0.448 175.056 175.510 -0.009 0.000 1.069 34 N CA 1.625 54.668 53.050 -0.011 0.000 0.831 34 N CB -0.771 37.708 38.487 -0.013 0.000 1.142 34 N HN 0.831 nan 8.380 nan 0.000 0.573 35 E N 0.307 120.503 120.200 -0.006 0.000 2.210 35 E HA 0.369 4.718 4.350 -0.002 0.000 0.266 35 E C -0.610 175.984 176.600 -0.009 0.000 0.883 35 E CA -0.507 55.888 56.400 -0.008 0.000 0.761 35 E CB 1.331 31.026 29.700 -0.007 0.000 1.156 35 E HN 0.085 nan 8.360 nan 0.000 0.412 36 T N 2.698 117.242 114.554 -0.017 0.000 2.933 36 T HA 0.323 4.672 4.350 -0.002 0.000 0.306 36 T C 0.471 175.152 174.700 -0.031 0.000 1.045 36 T CA 0.889 62.972 62.100 -0.029 0.000 1.143 36 T CB 0.313 69.159 68.868 -0.037 0.000 1.003 36 T HN 0.557 nan 8.240 nan 0.000 0.540 37 A N 3.487 126.282 122.820 -0.042 0.000 2.340 37 A HA 0.764 5.083 4.320 -0.002 0.000 0.213 37 A C 0.631 178.158 177.584 -0.095 0.000 1.299 37 A CA 0.520 52.529 52.037 -0.047 0.000 0.994 37 A CB 0.451 19.444 19.000 -0.011 0.000 1.132 37 A HN 1.300 nan 8.150 nan 0.000 0.519 38 A N -1.092 121.636 122.820 -0.154 0.000 2.594 38 A HA 0.646 4.965 4.320 -0.002 0.000 0.296 38 A C -0.910 176.437 177.584 -0.396 0.000 1.061 38 A CA -0.159 51.705 52.037 -0.287 0.000 0.689 38 A CB 0.701 19.462 19.000 -0.398 0.000 1.280 38 A HN 0.232 nan 8.150 nan 0.000 0.406 39 T N 1.827 116.134 114.554 -0.412 0.000 3.011 39 T HA 0.657 5.006 4.350 -0.002 0.000 0.303 39 T C -1.379 173.196 174.700 -0.209 0.000 0.997 39 T CA -0.097 61.815 62.100 -0.313 0.000 1.007 39 T CB 0.393 69.192 68.868 -0.115 0.000 1.017 39 T HN 0.399 nan 8.240 nan 0.000 0.443 40 F N 1.305 121.256 119.950 0.003 0.000 2.508 40 F HA 0.809 5.335 4.527 -0.001 0.000 0.325 40 F C 0.616 176.416 175.800 -0.001 0.000 1.090 40 F CA -1.288 56.708 58.000 -0.007 0.000 0.945 40 F CB 2.143 41.133 39.000 -0.017 0.000 1.156 40 F HN 0.446 nan 8.300 nan 0.000 0.463 41 S N 0.635 116.453 115.700 0.197 0.000 2.575 41 S HA 0.892 5.361 4.470 -0.002 0.000 0.278 41 S C -0.608 174.036 174.600 0.073 0.000 1.139 41 S CA -0.148 58.116 58.200 0.107 0.000 0.954 41 S CB 1.410 64.653 63.200 0.072 0.000 1.054 41 S HN 1.216 nan 8.310 nan 0.000 0.483 42 G N 2.244 111.078 108.800 0.056 0.000 2.451 42 G HA2 0.502 4.461 3.960 -0.002 0.000 0.292 42 G HA3 0.502 4.461 3.960 -0.002 0.000 0.292 42 G C -2.376 172.544 174.900 0.033 0.000 1.427 42 G CA -0.397 44.724 45.100 0.034 0.000 0.792 42 G HN 0.622 nan 8.290 nan 0.000 0.498 43 Q N -0.115 119.700 119.800 0.026 0.000 2.331 43 Q HA 0.739 5.078 4.340 -0.002 0.000 0.272 43 Q C -1.356 174.660 176.000 0.026 0.000 1.062 43 Q CA -0.659 55.160 55.803 0.027 0.000 0.806 43 Q CB 2.039 30.790 28.738 0.021 0.000 1.312 43 Q HN 1.155 nan 8.270 nan 0.000 0.431 44 S N 1.135 116.854 115.700 0.032 0.000 2.558 44 S HA 0.457 4.926 4.470 -0.002 0.000 0.277 44 S C -0.498 174.124 174.600 0.036 0.000 1.143 44 S CA 0.214 58.434 58.200 0.034 0.000 0.865 44 S CB 0.970 64.197 63.200 0.043 0.000 1.102 44 S HN 0.669 nan 8.310 nan 0.000 0.454 45 T N 0.361 114.932 114.554 0.029 0.000 3.132 45 T HA 0.396 4.745 4.350 -0.002 0.000 0.274 45 T C 0.081 174.796 174.700 0.025 0.000 1.011 45 T CA -0.376 61.739 62.100 0.025 0.000 0.899 45 T CB -0.276 68.602 68.868 0.017 0.000 1.089 45 T HN 0.431 nan 8.240 nan 0.000 0.543 46 N N 2.196 120.915 118.700 0.032 0.000 2.433 46 N HA 0.211 4.950 4.740 -0.002 0.000 0.270 46 N C 0.049 175.587 175.510 0.046 0.000 1.354 46 N CA -0.163 52.905 53.050 0.030 0.000 0.889 46 N CB 0.459 38.961 38.487 0.024 0.000 1.285 46 N HN 0.336 nan 8.380 nan 0.000 0.503 47 N N 0.472 119.212 118.700 0.066 0.000 2.741 47 N HA -0.206 4.533 4.740 -0.002 0.000 0.250 47 N C -0.378 175.257 175.510 0.208 0.000 1.115 47 N CA 0.686 53.805 53.050 0.115 0.000 0.724 47 N CB -0.947 37.554 38.487 0.024 0.000 1.090 47 N HN 0.443 nan 8.380 nan 0.000 0.558 48 A N -0.609 122.295 122.820 0.140 0.000 2.445 48 A HA 0.416 4.735 4.320 -0.002 0.000 0.242 48 A C 0.588 178.231 177.584 0.099 0.000 1.075 48 A CA -0.051 52.053 52.037 0.111 0.000 0.777 48 A CB 0.623 19.652 19.000 0.049 0.000 1.013 48 A HN 0.263 nan 8.150 nan 0.000 0.493 49 V N 3.813 123.732 119.914 0.008 0.000 2.439 49 V HA 0.057 4.176 4.120 -0.002 0.000 0.271 49 V C 1.289 177.258 176.094 -0.208 0.000 1.040 49 V CA 0.742 62.906 62.300 -0.226 0.000 1.002 49 V CB 0.298 31.962 31.823 -0.264 0.000 1.000 49 V HN 0.774 nan 8.190 nan 0.000 0.477 50 I N 1.977 122.402 120.570 -0.241 0.000 3.883 50 I HA 0.646 4.815 4.170 -0.002 0.000 0.326 50 I C 0.755 176.669 176.117 -0.338 0.000 1.283 50 I CA 0.251 61.443 61.300 -0.179 0.000 1.161 50 I CB 0.227 38.193 38.000 -0.057 0.000 1.012 50 I HN 0.631 nan 8.210 nan 0.000 0.421 51 G N 0.087 108.496 108.800 -0.652 0.000 2.404 51 G HA2 0.424 4.383 3.960 -0.002 0.000 0.298 51 G HA3 0.424 4.383 3.960 -0.002 0.000 0.298 51 G C -1.388 172.698 174.900 -1.355 0.000 1.577 51 G CA -0.210 44.135 45.100 -1.258 0.000 0.847 51 G HN 0.046 nan 8.290 nan 0.000 0.598 52 T N -0.428 113.541 114.554 -0.974 0.000 3.097 52 T HA 0.720 5.069 4.350 -0.002 0.000 0.332 52 T C -1.213 173.417 174.700 -0.116 0.000 1.269 52 T CA -0.341 61.497 62.100 -0.437 0.000 1.076 52 T CB 1.873 70.577 68.868 -0.274 0.000 1.209 52 T HN 0.955 nan 8.240 nan 0.000 0.474 53 Q N 2.370 122.221 119.800 0.084 0.000 2.578 53 Q HA 0.632 4.971 4.340 -0.002 0.000 0.284 53 Q C -1.983 174.008 176.000 -0.015 0.000 0.960 53 Q CA -0.791 55.066 55.803 0.090 0.000 0.809 53 Q CB 2.200 31.080 28.738 0.237 0.000 1.462 53 Q HN 0.549 nan 8.270 nan 0.000 0.392 54 V N 3.749 123.615 119.914 -0.080 0.000 2.394 54 V HA 0.526 4.645 4.120 -0.002 0.000 0.282 54 V C -0.211 175.716 176.094 -0.279 0.000 1.031 54 V CA -0.317 61.878 62.300 -0.176 0.000 0.881 54 V CB 1.081 32.839 31.823 -0.107 0.000 0.982 54 V HN 0.626 nan 8.190 nan 0.000 0.451 55 L N 3.581 124.456 121.223 -0.580 0.000 2.257 55 L HA 0.676 5.015 4.340 -0.002 0.000 0.257 55 L C -0.320 176.220 176.870 -0.551 0.000 1.033 55 L CA -0.811 53.662 54.840 -0.610 0.000 0.835 55 L CB 2.170 43.743 42.059 -0.809 0.000 1.398 55 L HN 0.529 nan 8.230 nan 0.000 0.429 56 N N -0.580 117.996 118.700 -0.207 0.000 2.314 56 N HA 0.136 4.875 4.740 -0.002 0.000 0.294 56 N C 0.464 176.099 175.510 0.208 0.000 1.029 56 N CA -0.110 52.947 53.050 0.012 0.000 0.845 56 N CB 2.118 40.599 38.487 -0.010 0.000 1.321 56 N HN 0.670 nan 8.380 nan 0.000 0.481 57 S N 1.881 117.746 115.700 0.276 0.000 2.469 57 S HA 0.078 4.547 4.470 -0.002 0.000 0.238 57 S C 1.199 175.819 174.600 0.033 0.000 0.998 57 S CA 0.720 58.995 58.200 0.125 0.000 0.957 57 S CB -0.691 62.432 63.200 -0.128 0.000 0.764 57 S HN 1.056 nan 8.310 nan 0.000 0.514 58 G N 1.214 110.030 108.800 0.027 0.000 2.697 58 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.240 58 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.240 58 G C 0.744 175.636 174.900 -0.014 0.000 1.346 58 G CA 0.664 45.767 45.100 0.005 0.000 0.887 58 G HN 1.234 nan 8.290 nan 0.000 0.569 59 S N -0.930 114.762 115.700 -0.013 0.000 2.399 59 S HA -0.084 4.385 4.470 -0.002 0.000 0.231 59 S C 2.545 177.131 174.600 -0.023 0.000 1.022 59 S CA 2.424 60.614 58.200 -0.016 0.000 0.983 59 S CB -0.472 62.721 63.200 -0.012 0.000 0.803 59 S HN 2.232 nan 8.310 nan 0.000 0.480 60 S N 0.592 116.277 115.700 -0.025 0.000 2.458 60 S HA 0.398 4.867 4.470 -0.002 0.000 0.223 60 S C 1.900 176.471 174.600 -0.049 0.000 1.019 60 S CA 0.737 58.918 58.200 -0.031 0.000 0.937 60 S CB -0.890 62.294 63.200 -0.026 0.000 0.788 60 S HN 1.493 nan 8.310 nan 0.000 0.511 61 G N 1.499 110.258 108.800 -0.067 0.000 2.189 61 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.267 61 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.267 61 G C 0.018 174.839 174.900 -0.131 0.000 0.975 61 G CA 0.583 45.610 45.100 -0.122 0.000 0.644 61 G HN 0.780 nan 8.290 nan 0.000 0.537 62 K N 0.590 120.942 120.400 -0.079 0.000 2.312 62 K HA 0.520 4.839 4.320 -0.002 0.000 0.287 62 K C -0.345 176.218 176.600 -0.063 0.000 1.062 62 K CA -0.386 55.861 56.287 -0.065 0.000 0.934 62 K CB 0.736 33.211 32.500 -0.042 0.000 1.027 62 K HN 0.054 nan 8.250 nan 0.000 0.478 63 V N 4.852 124.727 119.914 -0.065 0.000 2.588 63 V HA 0.283 4.402 4.120 -0.002 0.000 0.304 63 V C -0.764 175.348 176.094 0.031 0.000 1.042 63 V CA -0.802 61.480 62.300 -0.029 0.000 0.877 63 V CB 1.541 33.265 31.823 -0.166 0.000 0.996 63 V HN 0.833 nan 8.190 nan 0.000 0.425 64 Q N 3.315 123.135 119.800 0.032 0.000 2.323 64 Q HA 0.713 5.052 4.340 -0.002 0.000 0.271 64 Q C -1.975 174.055 176.000 0.050 0.000 1.048 64 Q CA -0.493 55.309 55.803 -0.001 0.000 0.792 64 Q CB 2.478 31.192 28.738 -0.039 0.000 1.280 64 Q HN 0.561 nan 8.270 nan 0.000 0.441 65 V N 4.120 124.075 119.914 0.069 0.000 2.427 65 V HA 0.386 4.505 4.120 -0.002 0.000 0.286 65 V C -0.516 175.612 176.094 0.057 0.000 1.034 65 V CA -0.456 61.907 62.300 0.104 0.000 0.893 65 V CB 1.557 33.504 31.823 0.208 0.000 0.982 65 V HN 0.817 nan 8.190 nan 0.000 0.452 66 Q N 3.139 122.965 119.800 0.044 0.000 2.365 66 Q HA 0.791 5.130 4.340 -0.002 0.000 0.269 66 Q C -1.519 174.508 176.000 0.045 0.000 1.061 66 Q CA -0.749 55.074 55.803 0.032 0.000 0.816 66 Q CB 3.044 31.789 28.738 0.011 0.000 1.325 66 Q HN 0.540 nan 8.270 nan 0.000 0.446 67 V N 1.439 121.381 119.914 0.048 0.000 2.686 67 V HA 0.646 4.765 4.120 -0.002 0.000 0.306 67 V C -0.753 175.364 176.094 0.037 0.000 1.065 67 V CA -0.570 61.762 62.300 0.054 0.000 0.894 67 V CB 1.912 33.780 31.823 0.075 0.000 1.004 67 V HN 0.936 nan 8.190 nan 0.000 0.424 68 S N 3.128 118.847 115.700 0.032 0.000 2.588 68 S HA 0.887 5.356 4.470 -0.002 0.000 0.275 68 S C -1.339 173.274 174.600 0.021 0.000 1.130 68 S CA -0.818 57.395 58.200 0.022 0.000 0.855 68 S CB 2.215 65.425 63.200 0.016 0.000 1.116 68 S HN 0.485 nan 8.310 nan 0.000 0.472 69 V N 2.696 122.618 119.914 0.014 0.000 2.443 69 V HA 0.488 4.607 4.120 -0.002 0.000 0.293 69 V C -0.556 175.543 176.094 0.009 0.000 1.021 69 V CA -0.845 61.462 62.300 0.012 0.000 0.848 69 V CB 0.928 32.755 31.823 0.007 0.000 0.998 69 V HN 1.038 nan 8.190 nan 0.000 0.424 70 N N 3.981 122.687 118.700 0.010 0.000 2.721 70 N HA -0.223 4.516 4.740 -0.002 0.000 0.249 70 N C 1.196 176.710 175.510 0.006 0.000 1.072 70 N CA 1.618 54.673 53.050 0.008 0.000 0.710 70 N CB -1.175 37.315 38.487 0.006 0.000 0.993 70 N HN 1.579 nan 8.380 nan 0.000 0.547 71 G N -0.669 108.135 108.800 0.008 0.000 2.199 71 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.254 71 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.254 71 G C 0.037 174.940 174.900 0.005 0.000 0.982 71 G CA 0.551 45.655 45.100 0.006 0.000 0.632 71 G HN 0.708 nan 8.290 nan 0.000 0.529 72 R N 1.325 121.828 120.500 0.005 0.000 2.229 72 R HA 0.510 4.849 4.340 -0.002 0.000 0.328 72 R C -2.572 173.732 176.300 0.006 0.000 1.009 72 R CA -1.886 54.217 56.100 0.004 0.000 0.864 72 R CB 0.953 31.254 30.300 0.002 0.000 1.085 72 R HN 0.059 nan 8.270 nan 0.000 0.453 73 P HA 0.028 nan 4.420 nan 0.000 0.268 73 P C -0.892 176.415 177.300 0.012 0.000 1.204 73 P CA 0.190 63.297 63.100 0.012 0.000 0.768 73 P CB 1.096 32.803 31.700 0.012 0.000 0.842 74 S N 1.308 117.017 115.700 0.016 0.000 2.632 74 S HA 0.195 4.664 4.470 -0.002 0.000 0.271 74 S C -0.130 174.490 174.600 0.033 0.000 1.260 74 S CA -0.390 57.815 58.200 0.009 0.000 1.010 74 S CB 0.363 63.567 63.200 0.006 0.000 0.965 74 S HN 0.465 nan 8.310 nan 0.000 0.534 75 D N 1.044 121.466 120.400 0.037 0.000 2.308 75 D HA 0.362 5.001 4.640 -0.002 0.000 0.251 75 D C -0.780 175.647 176.300 0.212 0.000 1.127 75 D CA -0.100 53.971 54.000 0.118 0.000 0.876 75 D CB 0.332 41.228 40.800 0.160 0.000 1.176 75 D HN 0.266 nan 8.370 nan 0.000 0.446 76 L N 3.243 124.574 121.223 0.180 0.000 2.334 76 L HA 0.649 4.987 4.340 -0.002 0.000 0.272 76 L C -0.332 176.627 176.870 0.147 0.000 1.020 76 L CA -1.304 53.645 54.840 0.183 0.000 0.812 76 L CB 1.658 43.779 42.059 0.102 0.000 1.264 76 L HN 0.277 nan 8.230 nan 0.000 0.439 77 V N -0.865 119.129 119.914 0.133 0.000 2.789 77 V HA 0.955 5.074 4.120 -0.002 0.000 0.311 77 V C -0.406 175.741 176.094 0.089 0.000 1.073 77 V CA -0.397 61.920 62.300 0.029 0.000 0.921 77 V CB 1.590 33.346 31.823 -0.113 0.000 1.009 77 V HN 0.922 nan 8.190 nan 0.000 0.426 78 S N 1.725 117.476 115.700 0.084 0.000 2.615 78 S HA 1.033 5.502 4.470 -0.002 0.000 0.269 78 S C -0.598 174.114 174.600 0.187 0.000 1.161 78 S CA -0.271 58.041 58.200 0.186 0.000 0.817 78 S CB 1.535 64.865 63.200 0.218 0.000 1.131 78 S HN 2.728 nan 8.310 nan 0.000 0.467 79 A N 0.365 123.365 122.820 0.298 0.000 2.567 79 A HA 0.748 5.067 4.320 -0.002 0.000 0.291 79 A C -1.783 175.950 177.584 0.249 0.000 1.048 79 A CA -0.633 51.547 52.037 0.239 0.000 0.661 79 A CB 1.342 20.410 19.000 0.113 0.000 1.288 79 A HN 0.986 nan 8.150 nan 0.000 0.424 80 Q N 0.671 120.584 119.800 0.189 0.000 2.353 80 Q HA 0.708 5.047 4.340 -0.002 0.000 0.268 80 Q C -1.822 174.209 176.000 0.052 0.000 1.045 80 Q CA -0.630 55.228 55.803 0.090 0.000 0.811 80 Q CB 2.082 30.908 28.738 0.146 0.000 1.305 80 Q HN 0.747 nan 8.270 nan 0.000 0.447 81 V N 5.137 125.065 119.914 0.024 0.000 2.656 81 V HA 0.547 4.666 4.120 -0.002 0.000 0.307 81 V C -0.537 175.567 176.094 0.016 0.000 1.051 81 V CA -0.659 61.656 62.300 0.025 0.000 0.893 81 V CB 1.935 33.765 31.823 0.011 0.000 0.999 81 V HN 0.729 nan 8.190 nan 0.000 0.426 82 I N 5.192 125.758 120.570 -0.006 0.000 2.436 82 I HA 0.491 4.660 4.170 -0.002 0.000 0.289 82 I C -0.784 175.328 176.117 -0.007 0.000 1.010 82 I CA -0.457 60.816 61.300 -0.045 0.000 1.098 82 I CB 1.794 39.757 38.000 -0.061 0.000 1.266 82 I HN 0.311 nan 8.210 nan 0.000 0.434 83 L N 4.801 126.028 121.223 0.006 0.000 2.325 83 L HA 0.351 4.690 4.340 -0.002 0.000 0.278 83 L C 1.077 177.942 176.870 -0.008 0.000 1.023 83 L CA -0.527 54.324 54.840 0.018 0.000 0.811 83 L CB 1.636 43.737 42.059 0.070 0.000 1.249 83 L HN 0.728 nan 8.230 nan 0.000 0.431 84 T N 2.162 116.714 114.554 -0.004 0.000 3.799 84 T HA -0.268 4.081 4.350 -0.002 0.000 0.358 84 T C 0.947 175.639 174.700 -0.013 0.000 0.759 84 T CA 1.221 63.317 62.100 -0.007 0.000 1.869 84 T CB -1.259 67.606 68.868 -0.004 0.000 1.837 84 T HN 0.892 nan 8.240 nan 0.000 0.762 85 N N -0.559 118.131 118.700 -0.016 0.000 2.693 85 N HA -0.220 4.519 4.740 -0.002 0.000 0.249 85 N C 0.300 175.795 175.510 -0.024 0.000 1.119 85 N CA 2.266 55.307 53.050 -0.015 0.000 0.717 85 N CB -0.615 37.870 38.487 -0.002 0.000 1.071 85 N HN 0.941 nan 8.380 nan 0.000 0.555 86 E N -1.353 118.816 120.200 -0.052 0.000 3.001 86 E HA 0.245 4.594 4.350 -0.002 0.000 0.211 86 E C -0.559 175.945 176.600 -0.160 0.000 1.026 86 E CA -0.127 56.232 56.400 -0.068 0.000 1.614 86 E CB -0.161 29.515 29.700 -0.040 0.000 1.672 86 E HN 0.207 nan 8.360 nan 0.000 0.869 87 L N 2.711 123.826 121.223 -0.180 0.000 2.278 87 L HA 0.501 4.840 4.340 -0.002 0.000 0.287 87 L C -1.345 175.235 176.870 -0.483 0.000 1.072 87 L CA -0.062 54.589 54.840 -0.315 0.000 0.819 87 L CB 0.646 42.602 42.059 -0.171 0.000 1.176 87 L HN 0.081 nan 8.230 nan 0.000 0.435 88 N N 4.715 122.869 118.700 -0.911 0.000 2.405 88 N HA 0.609 5.348 4.740 -0.002 0.000 0.299 88 N C -1.579 173.211 175.510 -1.199 0.000 1.075 88 N CA -0.074 52.280 53.050 -1.159 0.000 0.884 88 N CB 1.209 38.344 38.487 -2.254 0.000 1.194 88 N HN 0.315 nan 8.380 nan 0.000 0.491 89 F N 0.690 120.313 119.950 -0.545 0.000 2.536 89 F HA 0.620 5.146 4.527 -0.002 0.000 0.322 89 F C -0.188 175.426 175.800 -0.310 0.000 1.144 89 F CA -1.029 56.779 58.000 -0.321 0.000 0.924 89 F CB 1.652 40.542 39.000 -0.184 0.000 1.181 89 F HN 0.409 nan 8.300 nan 0.000 0.438 90 A N 5.612 128.330 122.820 -0.170 0.000 2.258 90 A HA 0.839 5.158 4.320 -0.002 0.000 0.316 90 A C -1.029 176.384 177.584 -0.286 0.000 1.279 90 A CA -0.505 51.187 52.037 -0.575 0.000 0.876 90 A CB 0.374 18.652 19.000 -1.202 0.000 1.170 90 A HN 0.783 nan 8.150 nan 0.000 0.520 91 L N 2.837 124.023 121.223 -0.062 0.000 2.329 91 L HA 0.744 5.083 4.340 -0.002 0.000 0.279 91 L C -0.761 176.273 176.870 0.274 0.000 1.014 91 L CA -0.954 53.961 54.840 0.126 0.000 0.814 91 L CB 1.937 44.054 42.059 0.097 0.000 1.257 91 L HN 0.382 nan 8.230 nan 0.000 0.424 92 V N 1.125 121.196 119.914 0.262 0.000 2.760 92 V HA 0.777 4.896 4.120 -0.002 0.000 0.309 92 V C 0.148 176.372 176.094 0.216 0.000 1.077 92 V CA -0.484 61.978 62.300 0.271 0.000 0.910 92 V CB 1.930 33.936 31.823 0.306 0.000 1.008 92 V HN 0.891 nan 8.190 nan 0.000 0.424 93 G N 2.043 110.965 108.800 0.204 0.000 2.498 93 G HA2 0.829 4.788 3.960 -0.002 0.000 0.312 93 G HA3 0.829 4.788 3.960 -0.002 0.000 0.312 93 G C -0.730 174.328 174.900 0.264 0.000 1.230 93 G CA -0.367 44.866 45.100 0.221 0.000 0.968 93 G HN 1.052 nan 8.290 nan 0.000 0.481 94 S N -0.652 115.187 115.700 0.231 0.000 2.541 94 S HA 0.673 5.142 4.470 -0.002 0.000 0.271 94 S C -1.465 173.088 174.600 -0.078 0.000 1.133 94 S CA -0.882 57.407 58.200 0.148 0.000 0.876 94 S CB 2.548 65.809 63.200 0.101 0.000 1.105 94 S HN 0.672 nan 8.310 nan 0.000 0.470 95 E N 0.773 120.795 120.200 -0.297 0.000 2.191 95 E HA 0.465 4.814 4.350 -0.002 0.000 0.263 95 E C -0.557 175.901 176.600 -0.237 0.000 0.881 95 E CA -0.571 55.522 56.400 -0.511 0.000 0.757 95 E CB 1.436 30.391 29.700 -1.242 0.000 1.147 95 E HN 0.719 nan 8.360 nan 0.000 0.414 96 D N 2.279 122.586 120.400 -0.154 0.000 2.379 96 D HA 0.224 4.863 4.640 -0.002 0.000 0.208 96 D C 0.810 177.065 176.300 -0.074 0.000 1.065 96 D CA 0.259 54.210 54.000 -0.082 0.000 0.848 96 D CB 0.589 41.363 40.800 -0.044 0.000 0.949 96 D HN 0.390 nan 8.370 nan 0.000 0.509 97 G N -0.285 108.454 108.800 -0.101 0.000 3.310 97 G HA2 0.378 4.337 3.960 -0.002 0.000 0.174 97 G HA3 0.378 4.337 3.960 -0.002 0.000 0.174 97 G C 0.530 175.388 174.900 -0.070 0.000 1.097 97 G CA 0.124 45.182 45.100 -0.069 0.000 0.795 97 G HN 0.153 nan 8.290 nan 0.000 0.670 98 T N -1.861 112.664 114.554 -0.048 0.000 3.003 98 T HA 0.120 4.469 4.350 -0.002 0.000 0.261 98 T C 1.198 175.886 174.700 -0.020 0.000 1.003 98 T CA 1.163 63.245 62.100 -0.029 0.000 0.917 98 T CB 0.396 69.257 68.868 -0.013 0.000 1.084 98 T HN 0.388 nan 8.240 nan 0.000 0.522 99 D N 1.767 122.149 120.400 -0.030 0.000 2.347 99 D HA -0.050 4.589 4.640 -0.002 0.000 0.213 99 D C 0.365 176.669 176.300 0.006 0.000 0.985 99 D CA 0.065 54.059 54.000 -0.010 0.000 0.879 99 D CB -0.774 40.020 40.800 -0.010 0.000 0.919 99 D HN 0.280 nan 8.370 nan 0.000 0.526 100 N N 1.471 120.154 118.700 -0.028 0.000 2.740 100 N HA -0.156 4.583 4.740 -0.002 0.000 0.248 100 N C -0.119 175.482 175.510 0.152 0.000 1.062 100 N CA 1.184 54.261 53.050 0.045 0.000 0.704 100 N CB -1.421 37.182 38.487 0.194 0.000 0.968 100 N HN 0.610 nan 8.380 nan 0.000 0.547 101 D N -1.435 118.990 120.400 0.041 0.000 2.348 101 D HA -0.084 4.555 4.640 -0.002 0.000 0.211 101 D C 0.656 177.058 176.300 0.171 0.000 0.998 101 D CA 0.044 54.101 54.000 0.096 0.000 0.873 101 D CB -0.381 40.442 40.800 0.038 0.000 0.925 101 D HN 0.485 nan 8.370 nan 0.000 0.524 102 Y N 0.700 121.014 120.300 0.023 0.000 3.978 102 Y HA -0.296 4.252 4.550 -0.002 0.000 0.219 102 Y C 0.706 176.630 175.900 0.039 0.000 1.153 102 Y CA 0.886 59.005 58.100 0.031 0.000 1.718 102 Y CB -2.275 36.203 38.460 0.030 0.000 1.541 102 Y HN 0.362 nan 8.280 nan 0.000 0.640 103 N N -2.127 116.624 118.700 0.086 0.000 2.170 103 N HA 0.039 4.778 4.740 -0.002 0.000 0.222 103 N C 0.701 176.250 175.510 0.065 0.000 1.218 103 N CA 0.565 53.664 53.050 0.082 0.000 0.889 103 N CB 0.107 38.628 38.487 0.056 0.000 1.083 103 N HN 0.213 nan 8.380 nan 0.000 0.520 104 D N 1.259 121.676 120.400 0.029 0.000 2.158 104 D HA -0.073 4.566 4.640 -0.002 0.000 0.197 104 D C 0.155 176.494 176.300 0.064 0.000 0.995 104 D CA 1.453 55.468 54.000 0.025 0.000 0.846 104 D CB 0.116 40.906 40.800 -0.018 0.000 0.941 104 D HN 0.525 nan 8.370 nan 0.000 0.456 105 A N 0.278 123.152 122.820 0.090 0.000 2.402 105 A HA 0.514 4.833 4.320 -0.002 0.000 0.291 105 A C -0.959 176.727 177.584 0.170 0.000 1.051 105 A CA -0.577 51.538 52.037 0.130 0.000 0.716 105 A CB 1.869 20.938 19.000 0.115 0.000 1.223 105 A HN -0.083 nan 8.150 nan 0.000 0.425 106 V N 2.964 123.016 119.914 0.231 0.000 2.448 106 V HA 0.570 4.689 4.120 -0.002 0.000 0.295 106 V C -0.408 175.894 176.094 0.346 0.000 1.025 106 V CA -0.490 61.971 62.300 0.268 0.000 0.859 106 V CB 1.637 33.606 31.823 0.244 0.000 0.988 106 V HN 0.687 nan 8.190 nan 0.000 0.431 107 V N 5.468 125.558 119.914 0.294 0.000 2.540 107 V HA 0.567 4.686 4.120 -0.002 0.000 0.302 107 V C -0.426 175.839 176.094 0.286 0.000 1.035 107 V CA -0.635 61.838 62.300 0.289 0.000 0.873 107 V CB 2.099 34.081 31.823 0.266 0.000 0.992 107 V HN 0.577 nan 8.190 nan 0.000 0.428 108 V N 6.131 126.223 119.914 0.296 0.000 2.444 108 V HA 0.536 4.655 4.120 -0.002 0.000 0.294 108 V C -0.336 175.906 176.094 0.246 0.000 1.022 108 V CA -0.373 62.093 62.300 0.276 0.000 0.850 108 V CB 1.827 33.860 31.823 0.350 0.000 0.992 108 V HN 0.695 nan 8.190 nan 0.000 0.426 109 I N 6.343 127.032 120.570 0.199 0.000 2.404 109 I HA 0.520 4.689 4.170 -0.002 0.000 0.293 109 I C -0.495 175.739 176.117 0.195 0.000 0.992 109 I CA -0.362 61.084 61.300 0.243 0.000 1.149 109 I CB 1.760 39.860 38.000 0.166 0.000 1.315 109 I HN 0.776 nan 8.210 nan 0.000 0.446 110 N N 6.478 125.315 118.700 0.228 0.000 2.242 110 N HA 0.553 5.292 4.740 -0.002 0.000 0.292 110 N C -1.725 173.917 175.510 0.219 0.000 1.125 110 N CA -0.679 52.361 53.050 -0.016 0.000 0.783 110 N CB 2.511 40.882 38.487 -0.193 0.000 1.558 110 N HN 0.728 nan 8.380 nan 0.000 0.472 111 W N -0.309 120.883 121.300 -0.180 0.000 3.153 111 W HA 0.629 5.288 4.660 -0.001 0.000 0.316 111 W C -3.191 173.244 176.519 -0.141 0.000 1.255 111 W CA -1.409 55.885 57.345 -0.086 0.000 1.192 111 W CB 0.464 29.925 29.460 0.000 0.000 1.400 111 W HN 0.334 nan 8.180 nan 0.000 0.568 112 P HA 0.379 nan 4.420 nan 0.000 0.276 112 P C -0.750 176.613 177.300 0.105 0.000 1.261 112 P CA -0.054 63.171 63.100 0.208 0.000 0.800 112 P CB 1.925 33.710 31.700 0.142 0.000 1.066 113 L N -0.764 120.524 121.223 0.108 0.000 2.298 113 L HA 0.738 5.077 4.340 -0.002 0.000 0.268 113 L C 0.955 177.849 176.870 0.041 0.000 1.010 113 L CA -0.521 54.356 54.840 0.061 0.000 0.812 113 L CB 1.060 43.154 42.059 0.060 0.000 1.331 113 L HN 0.771 nan 8.230 nan 0.000 0.450 114 G N 0.000 108.815 108.800 0.025 0.000 5.446 114 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 114 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 114 G CA 0.000 45.111 45.100 0.018 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925