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 2j03_1_R DATA FIRST_RESID 2 DATA SEQUENCE RHLKSGRKLN RHSSHRLALY RNQAKSLLTH GRITTTVPKA KELRGFVDHL DATA SEQUENCE IHLAKRGDLH ARRLVLRDLQ DVKLVRKLFD EIAPRYRDRQ GGYTRVLKLA DATA SEQUENCE ERRRGDGAPL ALVELVE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.022 176.300 -0.464 0.000 0.893 2 R CA 0.000 55.902 56.100 -0.330 0.000 0.921 2 R CB 0.000 30.217 30.300 -0.138 0.000 0.687 3 H N 2.432 121.504 119.070 0.004 0.000 2.907 3 H HA 0.654 5.210 4.556 0.000 0.000 0.361 3 H C 0.282 175.613 175.328 0.005 0.000 1.194 3 H CA -0.472 55.579 56.048 0.004 0.000 1.152 3 H CB 2.027 31.792 29.762 0.005 0.000 1.867 3 H HN 0.523 nan 8.280 nan 0.000 0.561 4 L N 0.215 121.530 121.223 0.154 0.000 1.945 4 L HA -0.184 4.156 4.340 -0.000 0.000 0.488 4 L C 0.110 177.013 176.870 0.054 0.000 0.750 4 L CA 0.632 55.519 54.840 0.079 0.000 2.621 4 L CB -0.939 41.156 42.059 0.060 0.000 1.041 4 L HN 0.477 nan 8.230 nan 0.000 0.605 5 K N 2.378 122.812 120.400 0.058 0.000 2.732 5 K HA 0.099 4.419 4.320 -0.000 0.000 0.206 5 K C 0.843 177.462 176.600 0.032 0.000 0.992 5 K CA 0.820 57.130 56.287 0.039 0.000 1.035 5 K CB -0.530 31.993 32.500 0.039 0.000 0.843 5 K HN 0.733 nan 8.250 nan 0.000 0.488 6 S N -2.486 113.234 115.700 0.032 0.000 2.709 6 S HA 0.583 5.053 4.470 -0.000 0.000 0.302 6 S C 0.445 175.056 174.600 0.019 0.000 1.127 6 S CA -0.931 57.283 58.200 0.023 0.000 0.905 6 S CB 1.249 64.462 63.200 0.022 0.000 1.151 6 S HN 0.104 nan 8.310 nan 0.000 0.510 7 G N 2.132 110.941 108.800 0.016 0.000 2.326 7 G HA2 0.198 4.158 3.960 -0.000 0.000 0.286 7 G HA3 0.198 4.158 3.960 -0.000 0.000 0.286 7 G C 0.308 175.220 174.900 0.020 0.000 0.927 7 G CA -0.092 45.018 45.100 0.016 0.000 1.553 7 G HN 0.661 nan 8.290 nan 0.000 0.415 8 R N 0.534 121.045 120.500 0.018 0.000 3.529 8 R HA -0.212 4.127 4.340 -0.000 0.000 0.123 8 R C 1.267 177.585 176.300 0.030 0.000 0.817 8 R CA 1.204 57.316 56.100 0.020 0.000 0.716 8 R CB -0.165 30.144 30.300 0.014 0.000 1.183 8 R HN 1.017 nan 8.270 nan 0.000 0.230 9 K N 1.966 122.382 120.400 0.027 0.000 2.517 9 K HA 0.040 4.360 4.320 -0.000 0.000 0.271 9 K C -0.078 176.551 176.600 0.049 0.000 0.969 9 K CA 0.426 56.732 56.287 0.031 0.000 0.932 9 K CB 0.276 32.791 32.500 0.025 0.000 0.907 9 K HN 0.512 nan 8.250 nan 0.000 0.525 10 L N 0.612 121.858 121.223 0.039 0.000 3.481 10 L HA 0.160 4.500 4.340 -0.000 0.000 0.267 10 L C -1.015 175.857 176.870 0.003 0.000 0.972 10 L CA -0.731 54.131 54.840 0.036 0.000 1.150 10 L CB 1.545 43.621 42.059 0.029 0.000 1.902 10 L HN 0.852 nan 8.230 nan 0.000 0.561 11 N N 2.570 121.259 118.700 -0.019 0.000 2.518 11 N HA 0.708 5.447 4.740 -0.000 0.000 0.284 11 N C 0.192 175.661 175.510 -0.068 0.000 1.230 11 N CA -0.028 53.005 53.050 -0.027 0.000 0.941 11 N CB 2.287 40.762 38.487 -0.019 0.000 1.219 11 N HN 0.755 nan 8.380 nan 0.000 0.560 12 R N -1.489 118.994 120.500 -0.029 0.000 4.113 12 R HA -0.256 4.084 4.340 -0.000 0.000 0.226 12 R C -1.050 175.273 176.300 0.039 0.000 0.242 12 R CA 1.269 57.356 56.100 -0.023 0.000 0.830 12 R CB -1.462 28.729 30.300 -0.181 0.000 1.047 12 R HN 0.992 nan 8.270 nan 0.000 0.537 13 H N -0.860 118.225 119.070 0.024 0.000 3.060 13 H HA 0.400 4.956 4.556 -0.000 0.000 0.330 13 H C 0.411 175.728 175.328 -0.018 0.000 1.305 13 H CA 0.094 56.142 56.048 -0.000 0.000 1.209 13 H CB 0.828 30.596 29.762 0.009 0.000 1.913 13 H HN 0.736 nan 8.280 nan 0.000 0.534 14 S N 2.059 117.888 115.700 0.215 0.000 1.790 14 S HA -0.386 4.084 4.470 -0.000 0.000 0.533 14 S C 2.021 176.673 174.600 0.086 0.000 0.917 14 S CA 3.299 61.570 58.200 0.119 0.000 3.349 14 S CB -1.844 61.420 63.200 0.106 0.000 2.333 14 S HN 1.531 nan 8.310 nan 0.000 0.568 15 S N 2.024 117.826 115.700 0.169 0.000 2.412 15 S HA -0.420 4.050 4.470 -0.000 0.000 0.246 15 S C 1.763 176.360 174.600 -0.006 0.000 1.073 15 S CA 2.267 60.523 58.200 0.093 0.000 1.186 15 S CB -1.863 61.435 63.200 0.164 0.000 1.084 15 S HN 0.848 nan 8.310 nan 0.000 0.434 16 H N 2.476 121.375 119.070 -0.285 0.000 2.257 16 H HA -0.087 4.469 4.556 -0.000 0.000 0.292 16 H C 2.404 177.507 175.328 -0.375 0.000 1.075 16 H CA 2.497 58.295 56.048 -0.417 0.000 1.212 16 H CB -0.949 28.347 29.762 -0.776 0.000 1.354 16 H HN 0.475 nan 8.280 nan 0.000 0.497 17 R N 0.160 120.421 120.500 -0.399 0.000 2.196 17 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 17 R C 2.613 178.478 176.300 -0.724 0.000 1.113 17 R CA 2.316 58.075 56.100 -0.570 0.000 0.899 17 R CB -1.101 28.955 30.300 -0.406 0.000 0.863 17 R HN 0.456 nan 8.270 nan 0.000 0.430 18 L N 0.277 121.203 121.223 -0.495 0.000 2.021 18 L HA -0.214 4.126 4.340 -0.000 0.000 0.215 18 L C 2.178 178.845 176.870 -0.339 0.000 1.074 18 L CA 2.634 57.229 54.840 -0.408 0.000 0.760 18 L CB -1.504 40.455 42.059 -0.167 0.000 0.889 18 L HN 0.533 nan 8.230 nan 0.000 0.433 19 A N -0.454 122.229 122.820 -0.227 0.000 2.019 19 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 19 A C 2.185 179.662 177.584 -0.179 0.000 1.164 19 A CA 1.546 53.502 52.037 -0.135 0.000 0.644 19 A CB -0.604 18.372 19.000 -0.038 0.000 0.805 19 A HN 0.522 nan 8.150 nan 0.000 0.449 20 L N -0.801 120.229 121.223 -0.321 0.000 1.973 20 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 20 L C 2.332 179.117 176.870 -0.142 0.000 1.073 20 L CA 1.921 56.593 54.840 -0.279 0.000 0.746 20 L CB -1.191 40.614 42.059 -0.422 0.000 0.891 20 L HN 0.557 nan 8.230 nan 0.000 0.433 21 Y N -0.183 119.893 120.300 -0.373 0.000 2.014 21 Y HA -0.379 4.171 4.550 0.000 0.000 0.272 21 Y C 2.772 178.373 175.900 -0.499 0.000 1.164 21 Y CA 1.296 59.045 58.100 -0.585 0.000 1.114 21 Y CB -0.501 37.298 38.460 -1.101 0.000 0.961 21 Y HN 0.195 nan 8.280 nan 0.000 0.489 22 R N 0.442 120.779 120.500 -0.272 0.000 2.136 22 R HA -0.268 4.072 4.340 -0.000 0.000 0.242 22 R C 1.877 178.197 176.300 0.033 0.000 1.131 22 R CA 2.303 58.395 56.100 -0.013 0.000 0.937 22 R CB -0.777 29.537 30.300 0.024 0.000 0.863 22 R HN 0.554 nan 8.270 nan 0.000 0.435 23 N N -0.127 118.568 118.700 -0.008 0.000 2.104 23 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 23 N C 1.954 177.481 175.510 0.028 0.000 1.024 23 N CA 1.088 54.145 53.050 0.012 0.000 0.853 23 N CB -0.019 38.466 38.487 -0.004 0.000 1.008 23 N HN 0.336 nan 8.380 nan 0.000 0.424 24 Q N 0.707 120.521 119.800 0.024 0.000 2.050 24 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 24 Q C 2.385 178.427 176.000 0.070 0.000 0.980 24 Q CA 1.289 57.117 55.803 0.041 0.000 0.840 24 Q CB -0.309 28.448 28.738 0.031 0.000 0.898 24 Q HN 0.401 nan 8.270 nan 0.000 0.424 25 A N 2.148 125.038 122.820 0.117 0.000 1.884 25 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 25 A C 2.080 179.722 177.584 0.096 0.000 1.197 25 A CA 2.043 54.185 52.037 0.175 0.000 0.637 25 A CB -0.604 18.621 19.000 0.375 0.000 0.827 25 A HN 0.276 nan 8.150 nan 0.000 0.450 26 K N -0.336 120.113 120.400 0.082 0.000 2.089 26 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 26 K C 2.426 179.021 176.600 -0.009 0.000 1.048 26 K CA 1.802 58.110 56.287 0.034 0.000 0.926 26 K CB -0.282 32.236 32.500 0.030 0.000 0.714 26 K HN 0.499 nan 8.250 nan 0.000 0.448 27 S N 1.296 117.001 115.700 0.008 0.000 2.335 27 S HA -0.048 4.422 4.470 -0.000 0.000 0.217 27 S C 1.637 176.244 174.600 0.012 0.000 1.032 27 S CA 0.531 58.728 58.200 -0.005 0.000 0.985 27 S CB -0.264 62.986 63.200 0.084 0.000 0.896 27 S HN 0.269 nan 8.310 nan 0.000 0.445 28 L N 1.014 122.269 121.223 0.054 0.000 2.556 28 L HA -0.087 4.253 4.340 -0.000 0.000 0.230 28 L C 1.129 178.025 176.870 0.043 0.000 1.163 28 L CA 1.410 56.287 54.840 0.062 0.000 0.819 28 L CB -0.565 41.531 42.059 0.060 0.000 0.939 28 L HN 0.265 nan 8.230 nan 0.000 0.452 29 L N -1.718 119.511 121.223 0.010 0.000 2.500 29 L HA 0.078 4.418 4.340 -0.000 0.000 0.219 29 L C 2.348 179.196 176.870 -0.036 0.000 1.057 29 L CA 0.855 55.695 54.840 0.000 0.000 0.854 29 L CB -0.573 41.481 42.059 -0.008 0.000 1.078 29 L HN -0.017 nan 8.230 nan 0.000 0.480 30 T N -1.218 113.264 114.554 -0.120 0.000 2.821 30 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 30 T C 1.402 175.944 174.700 -0.263 0.000 1.046 30 T CA 1.413 63.357 62.100 -0.260 0.000 1.139 30 T CB -0.106 68.473 68.868 -0.481 0.000 0.871 30 T HN 0.289 nan 8.240 nan 0.000 0.454 31 H N -1.268 117.820 119.070 0.029 0.000 2.874 31 H HA 0.356 4.912 4.556 -0.000 0.000 0.264 31 H C 2.107 177.453 175.328 0.030 0.000 1.007 31 H CA 0.570 56.634 56.048 0.026 0.000 1.207 31 H CB 0.377 30.152 29.762 0.023 0.000 1.487 31 H HN 0.478 nan 8.280 nan 0.000 0.505 32 G N 1.674 110.553 108.800 0.132 0.000 2.779 32 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.230 32 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.230 32 G C 0.605 175.562 174.900 0.094 0.000 1.243 32 G CA 0.440 45.601 45.100 0.102 0.000 0.769 32 G HN 0.393 nan 8.290 nan 0.000 0.516 33 R N 0.026 120.586 120.500 0.100 0.000 2.589 33 R HA 0.793 5.133 4.340 -0.000 0.000 0.293 33 R C -0.709 175.635 176.300 0.073 0.000 0.963 33 R CA -0.741 55.399 56.100 0.067 0.000 0.905 33 R CB 1.790 32.116 30.300 0.042 0.000 1.144 33 R HN 0.213 nan 8.270 nan 0.000 0.459 34 I N 1.204 121.806 120.570 0.054 0.000 2.775 34 I HA 0.196 4.366 4.170 -0.000 0.000 0.295 34 I C -0.825 175.309 176.117 0.029 0.000 1.287 34 I CA -0.408 60.922 61.300 0.051 0.000 1.029 34 I CB 2.714 40.755 38.000 0.070 0.000 1.282 34 I HN 0.600 nan 8.210 nan 0.000 0.426 35 T N 4.469 119.035 114.554 0.019 0.000 2.791 35 T HA 0.661 5.011 4.350 -0.000 0.000 0.288 35 T C 0.194 174.900 174.700 0.010 0.000 0.999 35 T CA -0.444 61.663 62.100 0.011 0.000 0.952 35 T CB 1.432 70.302 68.868 0.004 0.000 0.938 35 T HN 0.815 nan 8.240 nan 0.000 0.444 36 T N -0.668 113.891 114.554 0.008 0.000 2.604 36 T HA 0.721 5.071 4.350 -0.000 0.000 0.267 36 T C 0.404 175.105 174.700 0.002 0.000 0.923 36 T CA -0.743 61.361 62.100 0.006 0.000 1.077 36 T CB 0.905 69.776 68.868 0.006 0.000 1.392 36 T HN 0.522 nan 8.240 nan 0.000 0.531 37 T N -0.624 113.931 114.554 0.001 0.000 2.868 37 T HA 0.407 4.757 4.350 -0.000 0.000 0.292 37 T C 1.576 176.275 174.700 -0.002 0.000 1.028 37 T CA -0.279 61.821 62.100 -0.000 0.000 1.059 37 T CB 0.572 69.439 68.868 -0.001 0.000 0.991 37 T HN 0.493 nan 8.240 nan 0.000 0.531 38 V N 3.335 123.247 119.914 -0.002 0.000 2.220 38 V HA -0.153 3.967 4.120 -0.000 0.000 0.250 38 V C -0.289 175.800 176.094 -0.007 0.000 1.053 38 V CA 2.158 64.455 62.300 -0.004 0.000 1.019 38 V CB -2.053 29.768 31.823 -0.003 0.000 0.646 38 V HN 0.777 nan 8.190 nan 0.000 0.455 39 P HA -0.246 nan 4.420 nan 0.000 0.216 39 P C 1.725 179.019 177.300 -0.010 0.000 1.167 39 P CA 1.904 65.000 63.100 -0.005 0.000 0.933 39 P CB -0.142 31.559 31.700 0.002 0.000 0.793 40 K N -1.127 119.271 120.400 -0.003 0.000 2.173 40 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 40 K C 2.001 178.583 176.600 -0.029 0.000 1.046 40 K CA 1.737 58.024 56.287 0.000 0.000 0.929 40 K CB -0.579 31.924 32.500 0.005 0.000 0.720 40 K HN 0.080 nan 8.250 nan 0.000 0.453 41 A N 0.980 123.785 122.820 -0.025 0.000 1.855 41 A HA -0.093 4.227 4.320 -0.000 0.000 0.213 41 A C 1.576 179.133 177.584 -0.045 0.000 1.195 41 A CA 1.094 53.113 52.037 -0.030 0.000 0.610 41 A CB -0.225 18.767 19.000 -0.013 0.000 0.837 41 A HN 0.164 nan 8.150 nan 0.000 0.444 42 K N -0.591 119.787 120.400 -0.036 0.000 2.589 42 K HA -0.158 4.162 4.320 -0.000 0.000 0.195 42 K C 1.327 177.889 176.600 -0.063 0.000 1.042 42 K CA 1.312 57.576 56.287 -0.037 0.000 0.940 42 K CB 0.021 32.507 32.500 -0.024 0.000 0.776 42 K HN 0.546 nan 8.250 nan 0.000 0.487 43 E N -0.234 119.901 120.200 -0.108 0.000 2.354 43 E HA 0.057 4.407 4.350 -0.000 0.000 0.203 43 E C 1.398 177.827 176.600 -0.284 0.000 0.841 43 E CA -0.117 56.160 56.400 -0.206 0.000 1.046 43 E CB 0.035 29.577 29.700 -0.263 0.000 1.040 43 E HN 0.002 nan 8.360 nan 0.000 0.504 44 L N 2.209 123.290 121.223 -0.237 0.000 2.189 44 L HA -0.181 4.159 4.340 -0.000 0.000 0.214 44 L C 1.821 178.665 176.870 -0.044 0.000 1.097 44 L CA 1.911 56.655 54.840 -0.160 0.000 0.764 44 L CB -0.680 41.336 42.059 -0.072 0.000 0.900 44 L HN 0.191 nan 8.230 nan 0.000 0.436 45 R N -0.276 120.194 120.500 -0.050 0.000 2.325 45 R HA -0.169 4.171 4.340 -0.000 0.000 0.208 45 R C 2.186 178.481 176.300 -0.008 0.000 1.043 45 R CA 1.490 57.578 56.100 -0.019 0.000 0.829 45 R CB -1.845 28.441 30.300 -0.023 0.000 0.763 45 R HN 0.178 nan 8.270 nan 0.000 0.446 46 G N 0.476 109.265 108.800 -0.018 0.000 2.679 46 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.222 46 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.222 46 G C 1.310 176.208 174.900 -0.003 0.000 1.164 46 G CA 1.370 46.464 45.100 -0.011 0.000 0.769 46 G HN 0.438 nan 8.290 nan 0.000 0.610 47 F N 1.000 120.869 119.950 -0.135 0.000 2.043 47 F HA -0.155 4.372 4.527 -0.000 0.000 0.297 47 F C 2.877 178.646 175.800 -0.053 0.000 1.121 47 F CA 1.998 59.933 58.000 -0.107 0.000 1.199 47 F CB -0.701 38.189 39.000 -0.183 0.000 0.968 47 F HN 0.033 nan 8.300 nan 0.000 0.478 48 V N 0.635 120.556 119.914 0.012 0.000 2.252 48 V HA -0.374 3.746 4.120 -0.000 0.000 0.249 48 V C 2.003 177.982 176.094 -0.191 0.000 1.056 48 V CA 2.371 64.623 62.300 -0.080 0.000 1.022 48 V CB -0.783 31.039 31.823 -0.001 0.000 0.641 48 V HN 0.348 nan 8.190 nan 0.000 0.445 49 D N -0.847 119.468 120.400 -0.143 0.000 2.205 49 D HA -0.292 4.348 4.640 -0.000 0.000 0.190 49 D C 2.038 178.166 176.300 -0.287 0.000 1.002 49 D CA 2.180 56.059 54.000 -0.202 0.000 0.848 49 D CB -0.558 40.210 40.800 -0.053 0.000 0.975 49 D HN 0.653 nan 8.370 nan 0.000 0.449 50 H N -0.569 118.324 119.070 -0.294 0.000 2.478 50 H HA -0.158 4.398 4.556 -0.000 0.000 0.294 50 H C 1.877 177.014 175.328 -0.319 0.000 1.125 50 H CA 1.376 57.248 56.048 -0.294 0.000 1.225 50 H CB -0.256 29.324 29.762 -0.304 0.000 1.360 50 H HN 0.114 nan 8.280 nan 0.000 0.519 51 L N -0.908 120.118 121.223 -0.329 0.000 2.068 51 L HA -0.109 4.231 4.340 -0.000 0.000 0.204 51 L C 2.249 178.880 176.870 -0.399 0.000 1.076 51 L CA 0.461 55.095 54.840 -0.342 0.000 0.753 51 L CB -0.258 41.618 42.059 -0.305 0.000 0.910 51 L HN 0.277 nan 8.230 nan 0.000 0.439 52 I N -0.333 119.980 120.570 -0.430 0.000 2.076 52 I HA -0.355 3.815 4.170 -0.000 0.000 0.237 52 I C 2.585 178.342 176.117 -0.600 0.000 1.059 52 I CA 1.769 62.753 61.300 -0.527 0.000 1.317 52 I CB -1.464 36.121 38.000 -0.691 0.000 1.037 52 I HN 0.420 nan 8.210 nan 0.000 0.398 53 H N 0.620 119.195 119.070 -0.824 0.000 2.541 53 H HA -0.144 4.412 4.556 -0.000 0.000 0.289 53 H C 2.042 177.105 175.328 -0.441 0.000 1.054 53 H CA 1.099 56.768 56.048 -0.632 0.000 1.250 53 H CB 0.175 29.614 29.762 -0.538 0.000 1.369 53 H HN 0.213 nan 8.280 nan 0.000 0.578 54 L N 0.142 121.150 121.223 -0.358 0.000 2.145 54 L HA 0.135 4.475 4.340 -0.000 0.000 0.201 54 L C 2.670 179.356 176.870 -0.308 0.000 1.075 54 L CA 1.363 56.020 54.840 -0.306 0.000 0.773 54 L CB -0.638 41.215 42.059 -0.343 0.000 0.936 54 L HN 0.171 nan 8.230 nan 0.000 0.451 55 A N -0.774 121.724 122.820 -0.538 0.000 2.178 55 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 55 A C 2.142 179.458 177.584 -0.445 0.000 1.157 55 A CA 1.638 53.079 52.037 -0.995 0.000 0.689 55 A CB -0.494 17.836 19.000 -1.117 0.000 0.787 55 A HN 0.376 nan 8.150 nan 0.000 0.465 56 K N 0.721 120.924 120.400 -0.327 0.000 1.965 56 K HA -0.090 4.230 4.320 -0.000 0.000 0.218 56 K C 0.796 177.339 176.600 -0.094 0.000 1.048 56 K CA 1.081 57.233 56.287 -0.226 0.000 0.960 56 K CB -0.301 31.952 32.500 -0.413 0.000 0.732 56 K HN 0.514 nan 8.250 nan 0.000 0.444 57 R N -0.592 119.852 120.500 -0.094 0.000 2.698 57 R HA 0.071 4.411 4.340 -0.000 0.000 0.266 57 R C 1.133 177.521 176.300 0.146 0.000 1.026 57 R CA 0.510 56.616 56.100 0.010 0.000 1.102 57 R CB 0.250 30.558 30.300 0.014 0.000 0.978 57 R HN 0.531 nan 8.270 nan 0.000 0.436 58 G N 1.677 110.561 108.800 0.139 0.000 3.126 58 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.224 58 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.224 58 G C -0.181 174.739 174.900 0.033 0.000 1.142 58 G CA -0.355 44.857 45.100 0.186 0.000 0.759 58 G HN 0.776 nan 8.290 nan 0.000 0.550 59 D N 0.795 121.225 120.400 0.049 0.000 2.583 59 D HA -0.132 4.508 4.640 -0.000 0.000 0.232 59 D C 1.704 177.986 176.300 -0.029 0.000 1.128 59 D CA -0.402 53.610 54.000 0.020 0.000 0.859 59 D CB 1.232 42.078 40.800 0.076 0.000 1.169 59 D HN 0.133 nan 8.370 nan 0.000 0.481 60 L N 2.376 123.563 121.223 -0.061 0.000 2.051 60 L HA -0.318 4.022 4.340 -0.000 0.000 0.214 60 L C 2.409 179.286 176.870 0.011 0.000 1.076 60 L CA 1.803 56.588 54.840 -0.092 0.000 0.758 60 L CB -0.426 41.599 42.059 -0.057 0.000 0.890 60 L HN 0.674 nan 8.230 nan 0.000 0.433 61 H N -0.168 118.882 119.070 -0.035 0.000 2.257 61 H HA -0.307 4.249 4.556 -0.000 0.000 0.292 61 H C 2.138 177.484 175.328 0.031 0.000 1.075 61 H CA 1.774 57.823 56.048 0.000 0.000 1.212 61 H CB -0.067 29.701 29.762 0.011 0.000 1.354 61 H HN 0.576 nan 8.280 nan 0.000 0.497 62 A N 1.225 124.022 122.820 -0.039 0.000 1.927 62 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 62 A C 2.501 180.183 177.584 0.164 0.000 1.185 62 A CA 1.962 53.982 52.037 -0.029 0.000 0.639 62 A CB -0.937 18.125 19.000 0.103 0.000 0.820 62 A HN 0.583 nan 8.150 nan 0.000 0.451 63 R N -0.617 119.925 120.500 0.071 0.000 2.113 63 R HA -0.186 4.154 4.340 -0.000 0.000 0.231 63 R C 2.509 178.863 176.300 0.091 0.000 1.129 63 R CA 2.016 58.065 56.100 -0.085 0.000 0.915 63 R CB -0.331 29.661 30.300 -0.513 0.000 0.837 63 R HN 0.559 nan 8.270 nan 0.000 0.430 64 R N 0.093 120.606 120.500 0.022 0.000 2.103 64 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 64 R C 2.253 178.585 176.300 0.054 0.000 1.142 64 R CA 1.281 57.409 56.100 0.047 0.000 0.960 64 R CB -0.563 29.775 30.300 0.064 0.000 0.858 64 R HN 0.214 nan 8.270 nan 0.000 0.439 65 L N 0.673 121.904 121.223 0.013 0.000 2.551 65 L HA -0.121 4.219 4.340 -0.000 0.000 0.230 65 L C 1.720 178.601 176.870 0.018 0.000 1.163 65 L CA 1.271 56.093 54.840 -0.030 0.000 0.826 65 L CB 0.160 42.100 42.059 -0.199 0.000 0.943 65 L HN -0.038 nan 8.230 nan 0.000 0.452 66 V N -2.390 117.565 119.914 0.069 0.000 2.788 66 V HA -0.062 4.058 4.120 -0.000 0.000 0.241 66 V C 2.169 178.307 176.094 0.073 0.000 1.083 66 V CA 0.135 62.472 62.300 0.062 0.000 1.103 66 V CB -0.290 31.590 31.823 0.095 0.000 0.800 66 V HN 0.131 nan 8.190 nan 0.000 0.476 67 L N 0.678 121.955 121.223 0.089 0.000 2.197 67 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 67 L C 2.624 179.536 176.870 0.069 0.000 1.095 67 L CA 1.932 56.817 54.840 0.075 0.000 0.764 67 L CB -1.472 40.625 42.059 0.063 0.000 0.897 67 L HN 0.412 nan 8.230 nan 0.000 0.436 68 R N -0.219 120.321 120.500 0.068 0.000 2.082 68 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 68 R C 1.904 178.261 176.300 0.095 0.000 1.136 68 R CA 1.759 57.902 56.100 0.072 0.000 0.935 68 R CB -0.298 30.043 30.300 0.068 0.000 0.842 68 R HN 0.390 nan 8.270 nan 0.000 0.430 69 D N 0.294 120.764 120.400 0.115 0.000 2.106 69 D HA 0.034 4.674 4.640 -0.000 0.000 0.203 69 D C 1.474 177.877 176.300 0.171 0.000 0.977 69 D CA 0.772 54.889 54.000 0.195 0.000 0.844 69 D CB -0.193 40.764 40.800 0.261 0.000 1.002 69 D HN 0.009 nan 8.370 nan 0.000 0.461 70 L N -0.449 120.847 121.223 0.122 0.000 2.739 70 L HA 0.136 4.476 4.340 -0.000 0.000 0.175 70 L C 1.207 178.124 176.870 0.078 0.000 1.140 70 L CA 0.069 54.968 54.840 0.098 0.000 1.033 70 L CB 0.073 42.171 42.059 0.065 0.000 1.834 70 L HN -0.042 nan 8.230 nan 0.000 0.498 71 Q N -1.437 118.400 119.800 0.060 0.000 1.773 71 Q HA 0.054 4.394 4.340 -0.000 0.000 0.185 71 Q C -0.744 175.282 176.000 0.043 0.000 0.660 71 Q CA -0.103 55.730 55.803 0.052 0.000 0.761 71 Q CB 0.505 29.270 28.738 0.046 0.000 1.213 71 Q HN 0.531 nan 8.270 nan 0.000 0.399 72 D N 0.284 120.707 120.400 0.038 0.000 2.317 72 D HA 0.121 4.761 4.640 -0.000 0.000 0.252 72 D C 1.190 177.514 176.300 0.039 0.000 1.174 72 D CA 0.072 54.091 54.000 0.032 0.000 0.866 72 D CB 1.571 42.384 40.800 0.023 0.000 1.127 72 D HN 0.035 nan 8.370 nan 0.000 0.467 73 V N 4.440 124.375 119.914 0.034 0.000 2.317 73 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 73 V C 2.320 178.438 176.094 0.039 0.000 1.065 73 V CA 1.858 64.179 62.300 0.036 0.000 1.049 73 V CB -0.571 31.265 31.823 0.022 0.000 0.651 73 V HN 0.514 nan 8.190 nan 0.000 0.450 74 K N 0.204 120.622 120.400 0.030 0.000 1.973 74 K HA -0.103 4.217 4.320 -0.000 0.000 0.212 74 K C 2.083 178.704 176.600 0.035 0.000 1.047 74 K CA 1.409 57.713 56.287 0.028 0.000 0.937 74 K CB -0.979 31.532 32.500 0.019 0.000 0.721 74 K HN 0.281 nan 8.250 nan 0.000 0.440 75 L N 0.845 122.084 121.223 0.027 0.000 2.197 75 L HA -0.164 4.176 4.340 -0.000 0.000 0.215 75 L C 2.005 178.901 176.870 0.042 0.000 1.095 75 L CA 1.652 56.505 54.840 0.021 0.000 0.764 75 L CB -0.773 41.292 42.059 0.009 0.000 0.897 75 L HN 0.167 nan 8.230 nan 0.000 0.436 76 V N 0.409 120.365 119.914 0.071 0.000 2.453 76 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 76 V C 2.802 179.002 176.094 0.176 0.000 1.048 76 V CA 1.399 63.777 62.300 0.130 0.000 1.049 76 V CB -0.233 31.698 31.823 0.179 0.000 0.672 76 V HN 0.513 nan 8.190 nan 0.000 0.457 77 R N 0.144 120.720 120.500 0.127 0.000 2.113 77 R HA -0.264 4.076 4.340 -0.000 0.000 0.231 77 R C 2.408 178.772 176.300 0.107 0.000 1.129 77 R CA 2.158 58.331 56.100 0.122 0.000 0.915 77 R CB -0.779 29.560 30.300 0.065 0.000 0.837 77 R HN 0.429 nan 8.270 nan 0.000 0.430 78 K N 1.029 121.466 120.400 0.062 0.000 2.163 78 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 78 K C 2.086 178.707 176.600 0.034 0.000 1.048 78 K CA 1.478 57.788 56.287 0.040 0.000 0.928 78 K CB -0.166 32.348 32.500 0.022 0.000 0.716 78 K HN 0.213 nan 8.250 nan 0.000 0.459 79 L N -0.305 120.934 121.223 0.027 0.000 2.013 79 L HA -0.114 4.226 4.340 -0.000 0.000 0.204 79 L C 2.056 178.888 176.870 -0.062 0.000 1.081 79 L CA 1.217 56.032 54.840 -0.041 0.000 0.751 79 L CB -0.456 41.539 42.059 -0.108 0.000 0.901 79 L HN 0.139 nan 8.230 nan 0.000 0.440 80 F N 1.654 121.598 119.950 -0.010 0.000 2.005 80 F HA -0.307 4.220 4.527 -0.000 0.000 0.297 80 F C 1.610 177.405 175.800 -0.008 0.000 1.175 80 F CA 2.095 60.086 58.000 -0.015 0.000 1.192 80 F CB -0.574 38.415 39.000 -0.019 0.000 0.953 80 F HN 0.404 nan 8.300 nan 0.000 0.504 81 D N -0.696 119.841 120.400 0.229 0.000 3.134 81 D HA 0.111 4.751 4.640 -0.000 0.000 0.248 81 D C 0.498 176.837 176.300 0.065 0.000 1.273 81 D CA 0.235 54.307 54.000 0.120 0.000 0.904 81 D CB 0.290 41.144 40.800 0.090 0.000 1.089 81 D HN 0.675 nan 8.370 nan 0.000 0.478 82 E N -0.840 119.388 120.200 0.047 0.000 1.872 82 E HA -0.021 4.329 4.350 -0.000 0.000 0.230 82 E C 0.921 177.524 176.600 0.004 0.000 1.070 82 E CA -0.170 56.242 56.400 0.020 0.000 1.469 82 E CB 0.052 29.766 29.700 0.024 0.000 4.011 82 E HN 0.034 nan 8.360 nan 0.000 0.938 83 I N 1.482 122.062 120.570 0.017 0.000 2.556 83 I HA 0.128 4.298 4.170 -0.000 0.000 0.251 83 I C 2.585 178.766 176.117 0.106 0.000 1.105 83 I CA 1.331 62.659 61.300 0.047 0.000 1.436 83 I CB -1.029 37.009 38.000 0.062 0.000 1.139 83 I HN 0.194 nan 8.210 nan 0.000 0.438 84 A N 2.058 124.920 122.820 0.070 0.000 1.883 84 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 84 A C 0.115 177.776 177.584 0.128 0.000 1.186 84 A CA 1.776 53.888 52.037 0.125 0.000 0.624 84 A CB -2.045 16.911 19.000 -0.072 0.000 0.822 84 A HN 0.241 nan 8.150 nan 0.000 0.444 85 P HA -0.229 nan 4.420 nan 0.000 0.217 85 P C 1.170 178.411 177.300 -0.099 0.000 1.162 85 P CA 1.750 64.841 63.100 -0.015 0.000 0.901 85 P CB -0.239 31.449 31.700 -0.020 0.000 0.793 86 R N -2.640 117.711 120.500 -0.248 0.000 2.294 86 R HA -0.193 4.147 4.340 -0.000 0.000 0.250 86 R C 1.231 177.126 176.300 -0.675 0.000 1.181 86 R CA 1.338 57.136 56.100 -0.505 0.000 1.016 86 R CB -0.553 29.311 30.300 -0.725 0.000 0.869 86 R HN 0.399 nan 8.270 nan 0.000 0.476 87 Y N -2.325 117.998 120.300 0.038 0.000 2.844 87 Y HA 0.232 4.782 4.550 -0.000 0.000 0.130 87 Y C 1.792 177.714 175.900 0.037 0.000 0.874 87 Y CA -0.656 57.479 58.100 0.059 0.000 1.804 87 Y CB -0.447 38.130 38.460 0.194 0.000 1.191 87 Y HN -0.281 nan 8.280 nan 0.000 0.336 88 R N 0.043 120.699 120.500 0.259 0.000 1.384 88 R HA -0.269 4.070 4.340 -0.000 0.000 0.053 88 R C 0.118 176.467 176.300 0.082 0.000 0.951 88 R CA 2.314 58.480 56.100 0.110 0.000 1.970 88 R CB -2.072 28.260 30.300 0.053 0.000 0.294 88 R HN 0.635 nan 8.270 nan 0.000 0.723 89 D N 1.047 121.488 120.400 0.069 0.000 2.323 89 D HA 0.051 4.691 4.640 -0.000 0.000 0.239 89 D C 0.644 176.964 176.300 0.034 0.000 1.129 89 D CA 0.265 54.288 54.000 0.039 0.000 0.865 89 D CB -0.050 40.761 40.800 0.019 0.000 0.913 89 D HN 0.268 nan 8.370 nan 0.000 0.517 90 R N 0.946 121.480 120.500 0.056 0.000 2.732 90 R HA 0.267 4.607 4.340 -0.000 0.000 0.278 90 R C -0.567 175.696 176.300 -0.062 0.000 0.976 90 R CA -0.547 55.528 56.100 -0.042 0.000 0.963 90 R CB 1.476 31.709 30.300 -0.112 0.000 1.150 90 R HN -0.122 nan 8.270 nan 0.000 0.478 91 Q N 2.653 122.379 119.800 -0.125 0.000 2.607 91 Q HA 0.354 4.694 4.340 -0.000 0.000 0.247 91 Q C -0.627 175.305 176.000 -0.113 0.000 1.033 91 Q CA 0.097 55.886 55.803 -0.023 0.000 0.769 91 Q CB 1.080 29.826 28.738 0.012 0.000 1.169 91 Q HN 0.957 nan 8.270 nan 0.000 0.508 92 G N 1.276 109.988 108.800 -0.146 0.000 2.660 92 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.215 92 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.215 92 G C 0.401 175.010 174.900 -0.486 0.000 1.345 92 G CA -0.196 44.863 45.100 -0.069 0.000 0.877 92 G HN 1.447 nan 8.290 nan 0.000 0.549 93 G N -1.712 106.998 108.800 -0.150 0.000 2.424 93 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.294 93 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.294 93 G C 0.533 175.283 174.900 -0.249 0.000 0.939 93 G CA 1.590 46.600 45.100 -0.150 0.000 1.143 93 G HN 1.652 nan 8.290 nan 0.000 0.507 94 Y N -0.551 119.641 120.300 -0.180 0.000 2.462 94 Y HA 0.459 5.009 4.550 0.000 0.000 0.293 94 Y C 1.588 177.359 175.900 -0.215 0.000 1.195 94 Y CA 0.525 58.413 58.100 -0.354 0.000 1.276 94 Y CB 0.426 38.530 38.460 -0.594 0.000 1.082 94 Y HN 0.353 nan 8.280 nan 0.000 0.514 95 T N 0.234 114.796 114.554 0.013 0.000 3.047 95 T HA 0.547 4.897 4.350 -0.000 0.000 0.340 95 T C -1.071 173.637 174.700 0.013 0.000 1.421 95 T CA -0.864 61.249 62.100 0.021 0.000 1.090 95 T CB 1.018 69.899 68.868 0.020 0.000 1.292 95 T HN 0.133 nan 8.240 nan 0.000 0.480 96 R N 1.705 122.216 120.500 0.019 0.000 2.873 96 R HA 0.890 5.230 4.340 -0.000 0.000 0.264 96 R C -1.276 175.031 176.300 0.010 0.000 1.026 96 R CA -1.039 55.068 56.100 0.011 0.000 1.002 96 R CB 2.213 32.521 30.300 0.013 0.000 1.174 96 R HN 0.337 nan 8.270 nan 0.000 0.488 97 V N 3.070 122.987 119.914 0.005 0.000 2.569 97 V HA 0.374 4.494 4.120 -0.000 0.000 0.301 97 V C -1.029 175.066 176.094 0.002 0.000 1.044 97 V CA -0.647 61.655 62.300 0.003 0.000 0.874 97 V CB 1.813 33.634 31.823 -0.003 0.000 1.002 97 V HN 0.483 nan 8.190 nan 0.000 0.424 98 L N 5.679 126.904 121.223 0.004 0.000 2.325 98 L HA 0.569 4.909 4.340 -0.000 0.000 0.281 98 L C 0.207 177.078 176.870 0.002 0.000 1.004 98 L CA -0.870 53.972 54.840 0.003 0.000 0.823 98 L CB 1.693 43.755 42.059 0.005 0.000 1.236 98 L HN 0.439 nan 8.230 nan 0.000 0.415 99 K N 3.230 123.630 120.400 0.001 0.000 2.485 99 K HA 0.231 4.551 4.320 -0.000 0.000 0.277 99 K C -0.469 176.132 176.600 0.001 0.000 0.990 99 K CA -0.249 56.038 56.287 0.000 0.000 0.994 99 K CB 1.056 33.556 32.500 -0.000 0.000 0.906 99 K HN 0.300 nan 8.250 nan 0.000 0.488 100 L N 1.119 122.342 121.223 0.001 0.000 2.322 100 L HA 0.420 4.760 4.340 -0.000 0.000 0.269 100 L C 0.126 176.996 176.870 0.000 0.000 1.012 100 L CA -0.715 54.125 54.840 0.001 0.000 0.815 100 L CB 1.529 43.589 42.059 0.001 0.000 1.295 100 L HN 0.701 nan 8.230 nan 0.000 0.438 101 A N 2.209 125.029 122.820 0.000 0.000 2.301 101 A HA 0.580 4.900 4.320 -0.000 0.000 0.298 101 A C -0.454 177.130 177.584 -0.000 0.000 1.185 101 A CA -0.119 51.918 52.037 0.000 0.000 0.830 101 A CB 0.138 19.138 19.000 -0.000 0.000 1.112 101 A HN 0.813 nan 8.150 nan 0.000 0.508 102 E N 0.486 120.686 120.200 0.000 0.000 7.553 102 E HA -0.118 4.232 4.350 -0.000 0.000 0.426 102 E C -0.746 175.854 176.600 0.000 0.000 0.455 102 E CA 0.297 56.697 56.400 0.000 0.000 0.852 102 E CB -0.217 29.483 29.700 -0.000 0.000 0.955 102 E HN 0.871 nan 8.360 nan 0.000 0.262 103 R N 1.620 122.120 120.500 0.000 0.000 2.700 103 R HA 0.565 4.905 4.340 -0.000 0.000 0.253 103 R C 0.214 176.515 176.300 0.001 0.000 1.091 103 R CA -1.192 54.909 56.100 0.001 0.000 1.104 103 R CB 0.525 30.826 30.300 0.001 0.000 1.202 103 R HN 0.319 nan 8.270 nan 0.000 0.532 104 R N 1.231 121.731 120.500 0.001 0.000 2.566 104 R HA -0.089 4.250 4.340 -0.000 0.000 0.273 104 R C -0.337 175.963 176.300 0.001 0.000 0.981 104 R CA 0.785 56.886 56.100 0.001 0.000 1.091 104 R CB 0.317 30.617 30.300 0.002 0.000 0.924 104 R HN 0.401 nan 8.270 nan 0.000 0.411 105 R N 2.983 123.483 120.500 0.001 0.000 2.296 105 R HA 0.322 4.662 4.340 -0.000 0.000 0.327 105 R C -0.139 176.162 176.300 0.002 0.000 1.137 105 R CA 0.379 56.480 56.100 0.001 0.000 1.020 105 R CB 0.859 31.159 30.300 0.001 0.000 1.110 105 R HN 0.883 nan 8.270 nan 0.000 0.499 106 G N 3.334 112.135 108.800 0.002 0.000 2.587 106 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.216 106 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.216 106 G C -0.180 174.722 174.900 0.003 0.000 1.124 106 G CA -0.123 44.979 45.100 0.002 0.000 0.858 106 G HN 0.736 nan 8.290 nan 0.000 0.523 107 D N -2.281 118.121 120.400 0.003 0.000 4.386 107 D HA 0.022 4.662 4.640 -0.000 0.000 0.100 107 D C 1.399 177.701 176.300 0.003 0.000 0.408 107 D CA 1.411 55.413 54.000 0.003 0.000 0.586 107 D CB -1.545 39.257 40.800 0.004 0.000 1.626 107 D HN 2.060 nan 8.370 nan 0.000 0.094 108 G N 1.432 110.234 108.800 0.002 0.000 2.369 108 G HA2 0.216 4.176 3.960 -0.000 0.000 0.286 108 G HA3 0.216 4.176 3.960 -0.000 0.000 0.286 108 G C 0.484 175.385 174.900 0.002 0.000 0.938 108 G CA 0.917 46.018 45.100 0.002 0.000 1.271 108 G HN 1.426 nan 8.290 nan 0.000 0.488 109 A N 2.619 125.440 122.820 0.002 0.000 2.269 109 A HA 0.755 5.075 4.320 -0.000 0.000 0.302 109 A C -1.095 176.490 177.584 0.001 0.000 1.266 109 A CA -1.481 50.557 52.037 0.002 0.000 0.894 109 A CB 0.946 19.948 19.000 0.002 0.000 1.147 109 A HN 0.393 nan 8.150 nan 0.000 0.537 110 P HA 0.114 nan 4.420 nan 0.000 0.263 110 P C -0.564 176.736 177.300 0.001 0.000 1.195 110 P CA 0.601 63.702 63.100 0.001 0.000 0.762 110 P CB 0.561 32.262 31.700 0.001 0.000 0.799 111 L N 2.526 123.750 121.223 0.001 0.000 2.365 111 L HA 0.859 5.199 4.340 -0.000 0.000 0.267 111 L C 0.610 177.480 176.870 0.001 0.000 1.033 111 L CA -0.994 53.846 54.840 0.001 0.000 0.802 111 L CB 1.502 43.561 42.059 0.001 0.000 1.267 111 L HN 0.412 nan 8.230 nan 0.000 0.457 112 A N 0.940 123.760 122.820 0.001 0.000 2.609 112 A HA 0.738 5.057 4.320 -0.000 0.000 0.291 112 A C -1.843 175.743 177.584 0.004 0.000 1.096 112 A CA -0.436 51.602 52.037 0.001 0.000 0.684 112 A CB 1.881 20.881 19.000 -0.000 0.000 1.282 112 A HN 0.455 nan 8.150 nan 0.000 0.412 113 L N 0.799 122.025 121.223 0.005 0.000 2.334 113 L HA 0.825 5.165 4.340 -0.000 0.000 0.276 113 L C -1.200 175.678 176.870 0.012 0.000 1.014 113 L CA -0.485 54.361 54.840 0.009 0.000 0.815 113 L CB 1.884 43.948 42.059 0.009 0.000 1.268 113 L HN 0.446 nan 8.230 nan 0.000 0.428 114 V N 4.816 124.741 119.914 0.019 0.000 2.376 114 V HA 0.467 4.587 4.120 -0.000 0.000 0.287 114 V C -0.333 175.781 176.094 0.034 0.000 1.015 114 V CA -0.544 61.770 62.300 0.023 0.000 0.834 114 V CB 1.292 33.129 31.823 0.022 0.000 1.001 114 V HN 0.871 nan 8.190 nan 0.000 0.428 115 E N 3.745 123.966 120.200 0.035 0.000 2.202 115 E HA 0.519 4.869 4.350 -0.000 0.000 0.272 115 E C 0.228 176.862 176.600 0.058 0.000 0.951 115 E CA -0.658 55.770 56.400 0.047 0.000 0.813 115 E CB 1.931 31.656 29.700 0.041 0.000 1.151 115 E HN 0.529 nan 8.360 nan 0.000 0.398 116 L N 2.509 123.780 121.223 0.080 0.000 1.882 116 L HA 0.128 4.468 4.340 -0.000 0.000 0.222 116 L C 0.429 177.371 176.870 0.121 0.000 1.095 116 L CA 0.939 55.843 54.840 0.106 0.000 0.794 116 L CB 0.033 42.188 42.059 0.160 0.000 0.886 116 L HN 0.474 nan 8.230 nan 0.000 0.429 117 V N -1.533 118.489 119.914 0.181 0.000 2.661 117 V HA 0.243 4.363 4.120 -0.000 0.000 0.266 117 V C -1.874 174.354 176.094 0.223 0.000 1.820 117 V CA -0.658 61.746 62.300 0.173 0.000 0.838 117 V CB 1.842 33.751 31.823 0.143 0.000 1.369 117 V HN 0.654 nan 8.190 nan 0.000 0.417 118 E N 0.000 120.272 120.200 0.120 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.434 56.400 0.058 0.000 0.976 118 E CB 0.000 29.707 29.700 0.011 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440