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 3b9k_1_B DATA FIRST_RESID 1 DATA SEQUENCE LIQTPSSLLV QTNHTAKMSc EVKSISKLTS IYWLRERQDP KDKYFEFLAS DATA SEQUENCE WSSSKGVLYG ESVDKKRNII LESSDSRRPF LSIMNVKPED SDFYFcATVG DATA SEQUENCE SPKMVFGTGT KLTVVDV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.899 176.870 0.049 0.000 1.165 1 L CA 0.000 54.853 54.840 0.022 0.000 0.813 1 L CB 0.000 42.073 42.059 0.024 0.000 0.961 2 I N 1.156 121.749 120.570 0.038 0.000 2.396 2 I HA 0.138 4.309 4.170 0.003 0.000 0.289 2 I C 0.512 176.657 176.117 0.046 0.000 1.056 2 I CA 0.407 61.735 61.300 0.047 0.000 1.365 2 I CB 1.181 39.201 38.000 0.033 0.000 1.407 2 I HN 0.391 nan 8.210 nan 0.000 0.509 3 Q N 5.731 125.576 119.800 0.074 0.000 2.230 3 Q HA 0.515 4.857 4.340 0.003 0.000 0.253 3 Q C -0.820 175.215 176.000 0.057 0.000 0.919 3 Q CA -0.609 55.245 55.803 0.084 0.000 0.908 3 Q CB 1.524 30.347 28.738 0.141 0.000 1.245 3 Q HN 0.750 nan 8.270 nan 0.000 0.437 4 T N 1.304 115.874 114.554 0.028 0.000 2.912 4 T HA 0.674 5.025 4.350 0.003 0.000 0.299 4 T C -2.805 171.899 174.700 0.006 0.000 1.052 4 T CA -1.987 60.123 62.100 0.016 0.000 0.996 4 T CB 1.712 70.583 68.868 0.005 0.000 1.070 4 T HN 0.399 nan 8.240 nan 0.000 0.465 5 P HA 0.306 nan 4.420 nan 0.000 0.282 5 P C 1.031 178.345 177.300 0.023 0.000 1.259 5 P CA -0.695 62.414 63.100 0.016 0.000 0.826 5 P CB 0.955 32.659 31.700 0.007 0.000 1.064 6 S N -0.399 115.321 115.700 0.033 0.000 2.382 6 S HA -0.018 4.454 4.470 0.003 0.000 0.228 6 S C 0.720 175.337 174.600 0.029 0.000 1.027 6 S CA 0.827 59.059 58.200 0.053 0.000 0.991 6 S CB -0.570 62.669 63.200 0.066 0.000 0.823 6 S HN 0.474 nan 8.310 nan 0.000 0.469 7 S N 0.723 116.421 115.700 -0.003 0.000 2.548 7 S HA 0.767 5.239 4.470 0.003 0.000 0.286 7 S C -1.432 173.140 174.600 -0.047 0.000 1.098 7 S CA -0.734 57.439 58.200 -0.045 0.000 0.930 7 S CB 2.070 65.244 63.200 -0.043 0.000 1.070 7 S HN 0.324 nan 8.310 nan 0.000 0.480 8 L N 2.957 124.137 121.223 -0.071 0.000 2.470 8 L HA 0.698 5.040 4.340 0.003 0.000 0.268 8 L C -1.906 174.919 176.870 -0.074 0.000 0.964 8 L CA -0.648 54.152 54.840 -0.066 0.000 0.839 8 L CB 1.747 43.762 42.059 -0.074 0.000 1.276 8 L HN 0.616 nan 8.230 nan 0.000 0.403 9 L N 6.382 127.567 121.223 -0.063 0.000 2.298 9 L HA 0.833 5.174 4.340 0.003 0.000 0.284 9 L C -1.305 175.527 176.870 -0.063 0.000 1.013 9 L CA -0.186 54.617 54.840 -0.061 0.000 0.824 9 L CB 1.484 43.512 42.059 -0.053 0.000 1.221 9 L HN 0.413 nan 8.230 nan 0.000 0.418 10 V N 4.196 124.074 119.914 -0.060 0.000 3.040 10 V HA 0.484 4.606 4.120 0.003 0.000 0.312 10 V C -0.512 175.558 176.094 -0.039 0.000 1.115 10 V CA -0.762 61.504 62.300 -0.057 0.000 0.998 10 V CB 2.092 33.886 31.823 -0.048 0.000 1.042 10 V HN 0.777 nan 8.190 nan 0.000 0.433 11 Q N 0.797 120.573 119.800 -0.039 0.000 2.243 11 Q HA 0.366 4.707 4.340 0.003 0.000 0.252 11 Q C -0.300 175.782 176.000 0.137 0.000 0.909 11 Q CA -0.434 55.378 55.803 0.015 0.000 0.922 11 Q CB 1.412 30.098 28.738 -0.087 0.000 1.215 11 Q HN 0.868 nan 8.270 nan 0.000 0.427 12 T N 4.231 118.839 114.554 0.090 0.000 2.903 12 T HA -0.114 4.237 4.350 0.003 0.000 0.299 12 T C 0.721 175.472 174.700 0.085 0.000 1.041 12 T CA 1.113 63.253 62.100 0.066 0.000 1.138 12 T CB -0.057 68.832 68.868 0.035 0.000 1.040 12 T HN 0.968 nan 8.240 nan 0.000 0.524 13 N N 0.796 119.492 118.700 -0.006 0.000 2.909 13 N HA -0.179 4.562 4.740 0.003 0.000 0.242 13 N C -0.707 174.654 175.510 -0.249 0.000 0.975 13 N CA 1.319 54.295 53.050 -0.123 0.000 0.921 13 N CB -1.565 36.818 38.487 -0.172 0.000 1.112 13 N HN 0.849 nan 8.380 nan 0.000 0.581 14 H N -0.961 118.084 119.070 -0.042 0.000 2.621 14 H HA 0.522 5.080 4.556 0.003 0.000 0.360 14 H C 0.151 175.444 175.328 -0.058 0.000 1.163 14 H CA 0.091 56.111 56.048 -0.047 0.000 1.194 14 H CB 1.231 30.967 29.762 -0.043 0.000 1.649 14 H HN 0.161 nan 8.280 nan 0.000 0.532 15 T N -0.187 114.404 114.554 0.061 0.000 2.907 15 T HA 0.577 4.929 4.350 0.003 0.000 0.298 15 T C 0.263 174.946 174.700 -0.029 0.000 1.017 15 T CA -0.870 61.222 62.100 -0.012 0.000 1.118 15 T CB 0.794 69.642 68.868 -0.032 0.000 0.948 15 T HN 0.637 nan 8.240 nan 0.000 0.531 16 A N 3.193 125.968 122.820 -0.075 0.000 2.288 16 A HA 0.663 4.984 4.320 0.003 0.000 0.320 16 A C 0.019 177.534 177.584 -0.114 0.000 1.217 16 A CA -0.949 51.025 52.037 -0.105 0.000 0.840 16 A CB 0.773 19.676 19.000 -0.161 0.000 1.179 16 A HN 0.850 nan 8.150 nan 0.000 0.504 17 K N 2.234 122.594 120.400 -0.067 0.000 2.378 17 K HA 0.711 5.032 4.320 0.003 0.000 0.252 17 K C -0.812 175.799 176.600 0.018 0.000 0.931 17 K CA -0.376 55.910 56.287 -0.001 0.000 0.794 17 K CB 2.197 34.748 32.500 0.085 0.000 1.181 17 K HN 0.925 nan 8.250 nan 0.000 0.425 18 M N -0.991 118.605 119.600 -0.008 0.000 2.575 18 M HA 0.607 5.089 4.480 0.003 0.000 0.284 18 M C -1.066 175.123 176.300 -0.184 0.000 1.253 18 M CA -0.773 54.493 55.300 -0.056 0.000 0.861 18 M CB 2.265 34.823 32.600 -0.071 0.000 1.733 18 M HN 0.551 nan 8.290 nan 0.000 0.462 19 S N 0.013 115.566 115.700 -0.246 0.000 2.607 19 S HA 0.819 5.290 4.470 0.003 0.000 0.273 19 S C -1.273 173.296 174.600 -0.051 0.000 1.148 19 S CA -0.769 57.199 58.200 -0.386 0.000 0.833 19 S CB 1.779 64.175 63.200 -1.339 0.000 1.130 19 S HN 0.930 nan 8.310 nan 0.000 0.470 20 c N 1.029 119.628 118.600 -0.002 0.000 2.493 20 c HA 0.737 5.308 4.570 0.003 0.000 0.326 20 c C 0.021 174.082 174.090 -0.047 0.000 1.200 20 c CA -0.466 55.859 56.329 -0.007 0.000 1.739 20 c CB 1.084 43.570 42.510 -0.041 0.000 2.300 20 c HN 1.008 nan 8.230 nan 0.000 0.500 21 E N 1.527 121.712 120.200 -0.025 0.000 2.156 21 E HA 0.508 4.860 4.350 0.003 0.000 0.279 21 E C -1.330 175.267 176.600 -0.005 0.000 0.965 21 E CA -0.239 56.151 56.400 -0.016 0.000 0.789 21 E CB 1.031 30.728 29.700 -0.005 0.000 1.098 21 E HN 0.518 nan 8.360 nan 0.000 0.397 22 V N 6.481 126.395 119.914 -0.000 0.000 2.364 22 V HA 0.154 4.275 4.120 0.003 0.000 0.272 22 V C 0.886 176.985 176.094 0.009 0.000 1.036 22 V CA -0.366 61.936 62.300 0.004 0.000 0.880 22 V CB 1.241 33.070 31.823 0.010 0.000 0.991 22 V HN 0.735 nan 8.190 nan 0.000 0.460 23 K N 1.685 122.090 120.400 0.009 0.000 2.348 23 K HA 0.117 4.438 4.320 0.003 0.000 0.194 23 K C 1.137 177.744 176.600 0.011 0.000 1.052 23 K CA 0.212 56.505 56.287 0.011 0.000 1.004 23 K CB 0.488 32.994 32.500 0.010 0.000 0.873 23 K HN 0.596 nan 8.250 nan 0.000 0.523 24 S N 1.509 117.216 115.700 0.012 0.000 2.593 24 S HA -0.010 4.462 4.470 0.003 0.000 0.300 24 S C 1.429 176.038 174.600 0.016 0.000 1.267 24 S CA -0.236 57.972 58.200 0.014 0.000 1.065 24 S CB 0.166 63.376 63.200 0.016 0.000 0.807 24 S HN 0.132 nan 8.310 nan 0.000 0.499 25 I N 3.587 124.166 120.570 0.015 0.000 2.353 25 I HA -0.050 4.121 4.170 0.003 0.000 0.248 25 I C 1.200 177.328 176.117 0.019 0.000 1.119 25 I CA 0.386 61.695 61.300 0.015 0.000 1.417 25 I CB -0.321 37.687 38.000 0.013 0.000 1.078 25 I HN 0.471 nan 8.210 nan 0.000 0.421 26 S N 2.061 117.774 115.700 0.021 0.000 2.510 26 S HA 0.077 4.548 4.470 0.003 0.000 0.279 26 S C 0.223 174.845 174.600 0.038 0.000 1.284 26 S CA -0.354 57.862 58.200 0.027 0.000 1.059 26 S CB 0.601 63.816 63.200 0.025 0.000 0.901 26 S HN 0.168 nan 8.310 nan 0.000 0.491 27 K N 3.141 123.569 120.400 0.046 0.000 2.524 27 K HA 0.038 4.360 4.320 0.003 0.000 0.279 27 K C -0.284 176.372 176.600 0.093 0.000 0.993 27 K CA -0.019 56.307 56.287 0.066 0.000 1.030 27 K CB 0.177 32.721 32.500 0.075 0.000 0.891 27 K HN 0.521 nan 8.250 nan 0.000 0.488 28 L N 3.605 124.898 121.223 0.117 0.000 2.461 28 L HA -0.005 4.337 4.340 0.003 0.000 0.272 28 L C 1.775 178.790 176.870 0.243 0.000 1.197 28 L CA 0.067 54.998 54.840 0.152 0.000 0.836 28 L CB 0.909 43.066 42.059 0.164 0.000 1.105 28 L HN 0.934 nan 8.230 nan 0.000 0.477 29 T N -3.125 111.514 114.554 0.141 0.000 3.044 29 T HA 0.074 4.425 4.350 0.003 0.000 0.255 29 T C 0.601 175.203 174.700 -0.163 0.000 1.073 29 T CA 0.338 62.464 62.100 0.044 0.000 1.125 29 T CB 0.161 69.012 68.868 -0.029 0.000 0.908 29 T HN 0.627 nan 8.240 nan 0.000 0.480 30 S N -0.029 115.658 115.700 -0.021 0.000 2.607 30 S HA 0.772 5.244 4.470 0.003 0.000 0.273 30 S C -1.573 173.084 174.600 0.095 0.000 1.148 30 S CA -0.989 57.136 58.200 -0.124 0.000 0.833 30 S CB 2.194 65.307 63.200 -0.144 0.000 1.130 30 S HN 0.352 nan 8.310 nan 0.000 0.470 31 I N 0.885 121.467 120.570 0.021 0.000 2.752 31 I HA 0.693 4.865 4.170 0.003 0.000 0.295 31 I C -2.321 173.643 176.117 -0.254 0.000 1.219 31 I CA -0.511 60.787 61.300 -0.003 0.000 1.030 31 I CB 1.807 39.855 38.000 0.079 0.000 1.259 31 I HN 0.832 nan 8.210 nan 0.000 0.423 32 Y N 4.660 124.852 120.300 -0.181 0.000 2.468 32 Y HA 0.649 5.200 4.550 0.003 0.000 0.342 32 Y C -1.268 174.416 175.900 -0.360 0.000 1.021 32 Y CA -0.278 57.761 58.100 -0.102 0.000 1.079 32 Y CB 1.870 40.327 38.460 -0.004 0.000 1.226 32 Y HN 0.503 nan 8.280 nan 0.000 0.460 33 W N 3.728 125.198 121.300 0.283 0.000 2.739 33 W HA 0.781 5.442 4.660 0.002 0.000 0.331 33 W C -1.551 175.129 176.519 0.269 0.000 1.049 33 W CA -0.507 56.982 57.345 0.241 0.000 1.234 33 W CB 1.496 31.047 29.460 0.152 0.000 1.404 33 W HN 0.172 nan 8.180 nan 0.000 0.477 34 L N 2.856 124.448 121.223 0.616 0.000 2.388 34 L HA 0.668 5.009 4.340 0.003 0.000 0.264 34 L C -0.244 176.896 176.870 0.450 0.000 0.998 34 L CA -1.346 53.815 54.840 0.535 0.000 0.817 34 L CB 2.306 44.738 42.059 0.622 0.000 1.338 34 L HN 0.369 nan 8.230 nan 0.000 0.414 35 R N 1.209 121.833 120.500 0.206 0.000 2.589 35 R HA 0.385 4.726 4.340 0.003 0.000 0.293 35 R C -0.869 175.301 176.300 -0.216 0.000 0.963 35 R CA -0.548 55.427 56.100 -0.210 0.000 0.905 35 R CB 1.738 31.788 30.300 -0.416 0.000 1.144 35 R HN 0.700 nan 8.270 nan 0.000 0.459 36 E N 4.290 124.289 120.200 -0.336 0.000 2.070 36 E HA 0.157 4.509 4.350 0.003 0.000 0.261 36 E C -0.646 175.685 176.600 -0.449 0.000 0.926 36 E CA -0.701 55.350 56.400 -0.581 0.000 0.760 36 E CB 0.595 30.001 29.700 -0.490 0.000 1.133 36 E HN 0.386 nan 8.360 nan 0.000 0.420 37 R N 2.792 122.950 120.500 -0.569 0.000 2.537 37 R HA -0.026 4.316 4.340 0.003 0.000 0.280 37 R C 0.480 176.557 176.300 -0.371 0.000 1.058 37 R CA 0.127 55.916 56.100 -0.519 0.000 1.057 37 R CB 1.053 30.811 30.300 -0.904 0.000 0.973 37 R HN 0.609 nan 8.270 nan 0.000 0.438 38 Q N 1.592 121.268 119.800 -0.206 0.000 2.280 38 Q HA -0.048 4.293 4.340 0.003 0.000 0.228 38 Q C 1.001 176.961 176.000 -0.066 0.000 0.857 38 Q CA 0.687 56.426 55.803 -0.106 0.000 0.939 38 Q CB 0.346 29.060 28.738 -0.040 0.000 1.114 38 Q HN 0.655 nan 8.270 nan 0.000 0.514 39 D N 0.638 120.992 120.400 -0.076 0.000 2.103 39 D HA -0.116 4.525 4.640 0.003 0.000 0.190 39 D C -1.033 175.275 176.300 0.013 0.000 0.997 39 D CA 0.788 54.774 54.000 -0.023 0.000 0.833 39 D CB -2.180 38.611 40.800 -0.014 0.000 0.961 39 D HN 0.302 nan 8.370 nan 0.000 0.447 40 P HA 0.075 nan 4.420 nan 0.000 0.272 40 P C 0.138 177.470 177.300 0.053 0.000 1.240 40 P CA -0.239 62.904 63.100 0.072 0.000 0.791 40 P CB 0.427 32.212 31.700 0.143 0.000 0.978 41 K N 0.359 120.788 120.400 0.048 0.000 3.025 41 K HA 0.162 4.483 4.320 0.003 0.000 0.260 41 K C -0.821 175.807 176.600 0.047 0.000 1.023 41 K CA -0.076 56.233 56.287 0.038 0.000 1.194 41 K CB -0.544 31.974 32.500 0.030 0.000 1.094 41 K HN 0.240 nan 8.250 nan 0.000 0.460 42 D N 0.440 120.881 120.400 0.068 0.000 2.566 42 D HA 0.300 4.942 4.640 0.003 0.000 0.254 42 D C -0.985 175.356 176.300 0.067 0.000 1.090 42 D CA -0.743 53.305 54.000 0.080 0.000 1.034 42 D CB 1.300 42.172 40.800 0.121 0.000 1.434 42 D HN 0.003 nan 8.370 nan 0.000 0.509 43 K N 0.039 120.476 120.400 0.061 0.000 2.098 43 K HA 0.633 4.955 4.320 0.003 0.000 0.258 43 K C -1.078 175.599 176.600 0.130 0.000 0.973 43 K CA -0.761 55.525 56.287 -0.002 0.000 0.898 43 K CB 1.186 33.669 32.500 -0.029 0.000 1.057 43 K HN 0.520 nan 8.250 nan 0.000 0.447 44 Y N -1.601 118.653 120.300 -0.077 0.000 2.638 44 Y HA 0.550 5.102 4.550 0.002 0.000 0.335 44 Y C -1.510 174.298 175.900 -0.154 0.000 1.155 44 Y CA -1.603 56.492 58.100 -0.009 0.000 1.046 44 Y CB 0.678 39.172 38.460 0.055 0.000 1.303 44 Y HN 0.282 nan 8.280 nan 0.000 0.460 45 F N 1.770 121.870 119.950 0.251 0.000 2.421 45 F HA 0.477 5.005 4.527 0.002 0.000 0.337 45 F C 0.052 176.037 175.800 0.308 0.000 1.105 45 F CA -0.548 57.567 58.000 0.191 0.000 1.049 45 F CB 1.729 40.822 39.000 0.155 0.000 1.139 45 F HN 0.636 nan 8.300 nan 0.000 0.479 46 E N 2.845 123.271 120.200 0.377 0.000 2.256 46 E HA 0.412 4.764 4.350 0.003 0.000 0.267 46 E C -1.657 175.188 176.600 0.408 0.000 0.892 46 E CA -0.899 55.732 56.400 0.386 0.000 0.775 46 E CB 2.031 31.926 29.700 0.325 0.000 1.207 46 E HN 0.439 nan 8.360 nan 0.000 0.420 47 F N 4.306 124.414 119.950 0.262 0.000 2.421 47 F HA 0.269 4.797 4.527 0.002 0.000 0.358 47 F C -0.115 175.846 175.800 0.268 0.000 1.115 47 F CA -0.541 57.620 58.000 0.270 0.000 1.160 47 F CB 0.533 39.670 39.000 0.229 0.000 1.123 47 F HN 0.587 nan 8.300 nan 0.000 0.508 48 L N 4.793 125.890 121.223 -0.210 0.000 2.121 48 L HA 0.402 4.744 4.340 0.003 0.000 0.200 48 L C 0.742 177.310 176.870 -0.504 0.000 1.077 48 L CA 0.632 55.363 54.840 -0.183 0.000 0.766 48 L CB -0.477 41.650 42.059 0.114 0.000 0.931 48 L HN 0.734 nan 8.230 nan 0.000 0.452 49 A N -0.859 121.596 122.820 -0.609 0.000 2.599 49 A HA 0.560 4.882 4.320 0.003 0.000 0.294 49 A C -1.050 176.443 177.584 -0.151 0.000 1.055 49 A CA -0.230 51.521 52.037 -0.476 0.000 0.683 49 A CB 1.413 20.295 19.000 -0.196 0.000 1.278 49 A HN 0.091 nan 8.150 nan 0.000 0.412 50 S N 0.097 115.769 115.700 -0.046 0.000 2.526 50 S HA 0.744 5.216 4.470 0.003 0.000 0.293 50 S C -1.159 173.405 174.600 -0.060 0.000 1.092 50 S CA -0.423 57.728 58.200 -0.083 0.000 0.980 50 S CB 1.348 64.423 63.200 -0.208 0.000 1.048 50 S HN 1.651 nan 8.310 nan 0.000 0.483 51 W N 3.684 124.874 121.300 -0.185 0.000 2.529 51 W HA 0.701 5.362 4.660 0.002 0.000 0.321 51 W C -0.490 175.926 176.519 -0.172 0.000 1.047 51 W CA -0.093 57.174 57.345 -0.130 0.000 1.216 51 W CB 1.761 31.194 29.460 -0.046 0.000 1.357 51 W HN 1.063 nan 8.180 nan 0.000 0.489 52 S N 2.564 117.449 115.700 -1.358 0.000 2.651 52 S HA 0.402 4.874 4.470 0.003 0.000 0.279 52 S C 0.206 173.858 174.600 -1.580 0.000 1.148 52 S CA -0.235 57.138 58.200 -1.377 0.000 0.837 52 S CB 1.533 64.355 63.200 -0.631 0.000 1.138 52 S HN 0.516 nan 8.310 nan 0.000 0.478 53 S N 0.590 115.694 115.700 -0.994 0.000 2.395 53 S HA -0.067 4.404 4.470 0.003 0.000 0.225 53 S C 1.907 176.349 174.600 -0.264 0.000 1.027 53 S CA 1.713 59.624 58.200 -0.480 0.000 0.965 53 S CB -0.949 62.110 63.200 -0.235 0.000 0.812 53 S HN 0.894 nan 8.310 nan 0.000 0.482 54 S N 1.316 116.861 115.700 -0.259 0.000 2.317 54 S HA 0.145 4.617 4.470 0.003 0.000 0.212 54 S C 0.775 175.293 174.600 -0.138 0.000 1.030 54 S CA 0.212 58.321 58.200 -0.151 0.000 0.970 54 S CB -0.456 62.670 63.200 -0.124 0.000 0.928 54 S HN 0.292 nan 8.310 nan 0.000 0.451 55 K N 1.542 121.839 120.400 -0.172 0.000 2.090 55 K HA 0.559 4.880 4.320 0.003 0.000 0.250 55 K C 1.187 177.675 176.600 -0.187 0.000 1.004 55 K CA 0.043 56.252 56.287 -0.129 0.000 0.919 55 K CB 0.324 32.761 32.500 -0.104 0.000 1.045 55 K HN 0.339 nan 8.250 nan 0.000 0.471 56 G N 0.304 109.051 108.800 -0.088 0.000 3.078 56 G HA2 0.115 4.077 3.960 0.003 0.000 0.163 56 G HA3 0.115 4.077 3.960 0.003 0.000 0.163 56 G C -0.467 174.413 174.900 -0.032 0.000 1.894 56 G CA -0.304 44.781 45.100 -0.026 0.000 0.951 56 G HN 0.293 nan 8.290 nan 0.000 0.446 57 V N 1.287 121.243 119.914 0.071 0.000 2.383 57 V HA 0.470 4.591 4.120 0.003 0.000 0.275 57 V C -0.128 175.878 176.094 -0.146 0.000 1.036 57 V CA -0.181 62.103 62.300 -0.026 0.000 0.889 57 V CB 0.933 32.732 31.823 -0.041 0.000 0.985 57 V HN 0.295 nan 8.190 nan 0.000 0.459 58 L N 5.058 126.166 121.223 -0.191 0.000 2.346 58 L HA 0.617 4.958 4.340 0.003 0.000 0.274 58 L C -1.114 175.615 176.870 -0.236 0.000 1.007 58 L CA -0.681 54.111 54.840 -0.080 0.000 0.818 58 L CB 1.963 44.088 42.059 0.109 0.000 1.284 58 L HN 0.508 nan 8.230 nan 0.000 0.424 59 Y N -0.013 120.368 120.300 0.135 0.000 2.446 59 Y HA 0.486 5.037 4.550 0.003 0.000 0.338 59 Y C 0.899 176.868 175.900 0.115 0.000 1.055 59 Y CA -0.688 57.443 58.100 0.052 0.000 1.101 59 Y CB 1.839 40.325 38.460 0.043 0.000 1.221 59 Y HN 0.593 nan 8.280 nan 0.000 0.460 60 G N 1.183 110.064 108.800 0.136 0.000 2.305 60 G HA2 -0.029 3.933 3.960 0.003 0.000 0.243 60 G HA3 -0.029 3.933 3.960 0.003 0.000 0.243 60 G C 0.709 175.755 174.900 0.242 0.000 1.288 60 G CA -0.232 45.008 45.100 0.234 0.000 0.901 60 G HN 0.938 nan 8.290 nan 0.000 0.516 61 E N 1.055 121.412 120.200 0.261 0.000 2.204 61 E HA -0.137 4.215 4.350 0.003 0.000 0.195 61 E C 1.721 178.411 176.600 0.150 0.000 0.990 61 E CA 1.220 57.728 56.400 0.180 0.000 0.821 61 E CB 0.043 29.837 29.700 0.157 0.000 0.750 61 E HN 0.496 nan 8.360 nan 0.000 0.477 62 S N 0.327 116.132 115.700 0.176 0.000 2.596 62 S HA 0.278 4.750 4.470 0.003 0.000 0.248 62 S C -0.213 174.471 174.600 0.141 0.000 1.162 62 S CA -0.711 57.582 58.200 0.155 0.000 1.185 62 S CB 0.737 64.046 63.200 0.182 0.000 0.833 62 S HN -0.024 nan 8.310 nan 0.000 0.472 63 V N 2.199 122.184 119.914 0.118 0.000 2.394 63 V HA 0.211 4.333 4.120 0.003 0.000 0.282 63 V C 0.718 176.852 176.094 0.067 0.000 1.031 63 V CA -0.602 61.754 62.300 0.094 0.000 0.881 63 V CB 1.382 33.256 31.823 0.084 0.000 0.982 63 V HN 0.366 nan 8.190 nan 0.000 0.451 64 D N 2.702 123.139 120.400 0.062 0.000 2.182 64 D HA -0.086 4.555 4.640 0.003 0.000 0.201 64 D C 0.791 177.105 176.300 0.024 0.000 0.986 64 D CA 1.520 55.547 54.000 0.045 0.000 0.847 64 D CB 0.432 41.259 40.800 0.046 0.000 0.942 64 D HN 0.523 nan 8.370 nan 0.000 0.467 65 K N 0.294 120.701 120.400 0.011 0.000 2.502 65 K HA 0.212 4.534 4.320 0.003 0.000 0.257 65 K C -1.011 175.561 176.600 -0.046 0.000 0.938 65 K CA -0.850 55.428 56.287 -0.015 0.000 0.819 65 K CB 2.069 34.556 32.500 -0.022 0.000 1.333 65 K HN -0.206 nan 8.250 nan 0.000 0.434 66 K N 2.665 123.025 120.400 -0.065 0.000 2.185 66 K HA 0.316 4.638 4.320 0.003 0.000 0.271 66 K C -0.328 176.183 176.600 -0.148 0.000 1.013 66 K CA -0.450 55.762 56.287 -0.125 0.000 0.943 66 K CB 1.049 33.492 32.500 -0.096 0.000 0.998 66 K HN 0.712 nan 8.250 nan 0.000 0.468 67 R N 0.203 120.558 120.500 -0.241 0.000 3.878 67 R HA -0.224 4.117 4.340 0.003 0.000 0.330 67 R C 0.261 176.478 176.300 -0.138 0.000 1.186 67 R CA 1.091 57.072 56.100 -0.198 0.000 0.885 67 R CB -1.971 28.253 30.300 -0.126 0.000 1.377 67 R HN 0.967 nan 8.270 nan 0.000 0.523 68 N N 0.416 119.036 118.700 -0.133 0.000 2.414 68 N HA 0.166 4.907 4.740 0.003 0.000 0.177 68 N C 0.217 175.687 175.510 -0.066 0.000 1.062 68 N CA 0.435 53.436 53.050 -0.081 0.000 0.890 68 N CB 0.646 39.099 38.487 -0.057 0.000 1.070 68 N HN 0.277 nan 8.380 nan 0.000 0.454 69 I N 1.155 121.687 120.570 -0.063 0.000 2.404 69 I HA 0.377 4.549 4.170 0.003 0.000 0.293 69 I C -0.892 175.263 176.117 0.064 0.000 0.992 69 I CA -0.657 60.645 61.300 0.003 0.000 1.149 69 I CB 1.907 39.959 38.000 0.086 0.000 1.315 69 I HN -0.039 nan 8.210 nan 0.000 0.446 70 I N 6.859 127.453 120.570 0.040 0.000 2.512 70 I HA 0.325 4.496 4.170 0.003 0.000 0.287 70 I C -0.682 175.450 176.117 0.025 0.000 1.069 70 I CA -0.380 60.967 61.300 0.079 0.000 1.056 70 I CB 1.768 39.777 38.000 0.016 0.000 1.229 70 I HN 0.300 nan 8.210 nan 0.000 0.429 71 L N 6.287 127.557 121.223 0.078 0.000 2.350 71 L HA 0.517 4.859 4.340 0.003 0.000 0.275 71 L C -0.205 176.693 176.870 0.046 0.000 1.099 71 L CA -0.312 54.552 54.840 0.041 0.000 0.808 71 L CB 1.063 43.182 42.059 0.100 0.000 1.149 71 L HN 0.593 nan 8.230 nan 0.000 0.442 72 E N 0.671 120.911 120.200 0.067 0.000 2.383 72 E HA 0.260 4.612 4.350 0.003 0.000 0.275 72 E C -0.407 176.248 176.600 0.091 0.000 0.918 72 E CA -0.704 55.723 56.400 0.046 0.000 0.764 72 E CB 1.984 31.684 29.700 -0.000 0.000 1.252 72 E HN 0.544 nan 8.360 nan 0.000 0.449 73 S N 0.299 116.005 115.700 0.009 0.000 3.473 73 S HA -0.214 4.258 4.470 0.003 0.000 0.339 73 S C 1.179 175.748 174.600 -0.051 0.000 1.148 73 S CA 0.918 59.124 58.200 0.009 0.000 0.969 73 S CB -1.177 62.124 63.200 0.169 0.000 0.936 73 S HN 0.570 nan 8.310 nan 0.000 0.530 74 S N 1.502 117.101 115.700 -0.168 0.000 2.399 74 S HA -0.137 4.334 4.470 0.003 0.000 0.231 74 S C 1.553 175.887 174.600 -0.443 0.000 1.022 74 S CA 1.298 59.371 58.200 -0.212 0.000 0.983 74 S CB -0.159 62.877 63.200 -0.274 0.000 0.803 74 S HN 0.921 nan 8.310 nan 0.000 0.480 75 D N 0.967 120.963 120.400 -0.674 0.000 2.358 75 D HA 0.091 4.733 4.640 0.003 0.000 0.224 75 D C 0.582 176.746 176.300 -0.226 0.000 1.123 75 D CA -0.044 53.603 54.000 -0.587 0.000 0.833 75 D CB -0.039 40.295 40.800 -0.776 0.000 0.946 75 D HN 0.353 nan 8.370 nan 0.000 0.505 76 S N 0.604 116.222 115.700 -0.138 0.000 2.738 76 S HA 0.333 4.805 4.470 0.003 0.000 0.284 76 S C 1.058 175.652 174.600 -0.009 0.000 1.146 76 S CA -0.850 57.323 58.200 -0.046 0.000 0.997 76 S CB 2.020 65.217 63.200 -0.004 0.000 1.081 76 S HN 0.228 nan 8.310 nan 0.000 0.553 77 R N -0.286 120.222 120.500 0.014 0.000 2.310 77 R HA 0.303 4.645 4.340 0.003 0.000 0.202 77 R C 0.167 176.480 176.300 0.023 0.000 0.933 77 R CA -0.041 56.069 56.100 0.017 0.000 1.054 77 R CB -0.169 30.141 30.300 0.017 0.000 0.985 77 R HN 0.488 nan 8.270 nan 0.000 0.489 78 R N 1.531 122.059 120.500 0.048 0.000 2.564 78 R HA 0.334 4.676 4.340 0.003 0.000 0.282 78 R C -2.634 173.720 176.300 0.090 0.000 1.573 78 R CA -2.102 54.020 56.100 0.036 0.000 1.588 78 R CB 1.501 31.852 30.300 0.085 0.000 1.154 78 R HN 0.122 nan 8.270 nan 0.000 0.606 79 P HA -0.023 nan 4.420 nan 0.000 0.265 79 P C -0.842 176.571 177.300 0.189 0.000 1.193 79 P CA 0.459 63.672 63.100 0.189 0.000 0.765 79 P CB 0.442 32.260 31.700 0.197 0.000 0.823 80 F N 2.399 122.474 119.950 0.209 0.000 2.546 80 F HA 0.557 5.085 4.527 0.002 0.000 0.320 80 F C -0.100 175.575 175.800 -0.208 0.000 1.076 80 F CA -0.862 57.165 58.000 0.046 0.000 0.928 80 F CB 1.628 40.610 39.000 -0.031 0.000 1.189 80 F HN 0.088 nan 8.300 nan 0.000 0.465 81 L N 2.572 123.525 121.223 -0.450 0.000 2.362 81 L HA 0.821 5.162 4.340 0.003 0.000 0.271 81 L C -0.750 175.909 176.870 -0.352 0.000 1.002 81 L CA -0.225 54.164 54.840 -0.751 0.000 0.818 81 L CB 1.916 42.981 42.059 -1.657 0.000 1.298 81 L HN 0.575 nan 8.230 nan 0.000 0.420 82 S N 4.089 119.639 115.700 -0.250 0.000 2.549 82 S HA 0.814 5.285 4.470 0.003 0.000 0.280 82 S C -0.805 173.699 174.600 -0.161 0.000 1.109 82 S CA -0.748 57.346 58.200 -0.177 0.000 0.905 82 S CB 1.274 64.409 63.200 -0.109 0.000 1.081 82 S HN 0.543 nan 8.310 nan 0.000 0.477 83 I N 3.000 123.474 120.570 -0.160 0.000 2.433 83 I HA 0.319 4.490 4.170 0.003 0.000 0.292 83 I C 0.537 176.596 176.117 -0.096 0.000 1.001 83 I CA -0.971 60.250 61.300 -0.131 0.000 1.119 83 I CB 1.793 39.686 38.000 -0.179 0.000 1.289 83 I HN 0.558 nan 8.210 nan 0.000 0.438 84 M N 2.969 122.524 119.600 -0.074 0.000 2.184 84 M HA 0.099 4.581 4.480 0.003 0.000 0.244 84 M C 0.802 177.065 176.300 -0.061 0.000 1.141 84 M CA 1.409 56.670 55.300 -0.066 0.000 1.161 84 M CB -1.051 31.511 32.600 -0.064 0.000 1.237 84 M HN 0.423 nan 8.290 nan 0.000 0.444 85 N N 1.171 119.837 118.700 -0.057 0.000 3.250 85 N HA 0.225 4.966 4.740 0.003 0.000 0.307 85 N C -0.774 174.712 175.510 -0.040 0.000 1.355 85 N CA -0.059 52.958 53.050 -0.055 0.000 1.192 85 N CB -0.311 38.145 38.487 -0.051 0.000 1.478 85 N HN -0.011 nan 8.380 nan 0.000 0.543 86 V N 0.725 120.617 119.914 -0.037 0.000 2.928 86 V HA -0.083 4.038 4.120 0.003 0.000 0.307 86 V C 0.706 176.792 176.094 -0.013 0.000 1.105 86 V CA 0.541 62.825 62.300 -0.028 0.000 1.223 86 V CB 0.416 32.218 31.823 -0.035 0.000 0.930 86 V HN 0.374 nan 8.190 nan 0.000 0.499 87 K N 4.259 124.656 120.400 -0.005 0.000 2.482 87 K HA 0.413 4.734 4.320 0.003 0.000 0.257 87 K C -2.028 174.576 176.600 0.005 0.000 0.969 87 K CA -1.606 54.682 56.287 0.001 0.000 0.842 87 K CB 2.117 34.619 32.500 0.003 0.000 1.359 87 K HN 0.179 nan 8.250 nan 0.000 0.441 88 P HA -0.242 nan 4.420 nan 0.000 0.215 88 P C 0.303 177.607 177.300 0.008 0.000 1.163 88 P CA 1.533 64.635 63.100 0.002 0.000 0.894 88 P CB 0.241 31.942 31.700 0.001 0.000 0.791 89 E N -0.485 119.722 120.200 0.011 0.000 2.147 89 E HA -0.219 4.133 4.350 0.003 0.000 0.199 89 E C 0.790 177.407 176.600 0.027 0.000 1.005 89 E CA 1.507 57.916 56.400 0.015 0.000 0.810 89 E CB -0.674 29.036 29.700 0.017 0.000 0.736 89 E HN 0.523 nan 8.360 nan 0.000 0.460 90 D N 0.357 120.783 120.400 0.043 0.000 2.434 90 D HA -0.035 4.607 4.640 0.003 0.000 0.232 90 D C -0.241 176.142 176.300 0.138 0.000 1.166 90 D CA -0.189 53.865 54.000 0.089 0.000 0.830 90 D CB -0.086 40.775 40.800 0.102 0.000 0.960 90 D HN -0.077 nan 8.370 nan 0.000 0.497 91 S N -0.723 115.022 115.700 0.075 0.000 2.513 91 S HA 0.565 5.036 4.470 0.003 0.000 0.276 91 S C -0.332 174.306 174.600 0.063 0.000 1.254 91 S CA -0.648 57.597 58.200 0.075 0.000 1.053 91 S CB 1.625 64.828 63.200 0.005 0.000 0.958 91 S HN 0.156 nan 8.310 nan 0.000 0.491 92 D N 0.294 120.762 120.400 0.113 0.000 2.769 92 D HA 0.262 4.904 4.640 0.003 0.000 0.309 92 D C -1.350 174.946 176.300 -0.007 0.000 1.315 92 D CA -0.564 53.430 54.000 -0.011 0.000 0.780 92 D CB 0.697 41.410 40.800 -0.145 0.000 1.312 92 D HN 0.481 nan 8.370 nan 0.000 0.437 93 F N 0.917 120.835 119.950 -0.054 0.000 2.429 93 F HA 0.326 4.854 4.527 0.002 0.000 0.348 93 F C 0.216 175.916 175.800 -0.167 0.000 1.109 93 F CA 0.438 58.388 58.000 -0.084 0.000 1.232 93 F CB 0.457 39.393 39.000 -0.107 0.000 1.157 93 F HN 0.087 nan 8.300 nan 0.000 0.564 94 Y N 1.969 122.234 120.300 -0.057 0.000 2.536 94 Y HA 0.629 5.180 4.550 0.002 0.000 0.347 94 Y C -0.921 174.897 175.900 -0.137 0.000 1.000 94 Y CA -1.431 56.693 58.100 0.039 0.000 1.051 94 Y CB 1.662 40.179 38.460 0.095 0.000 1.259 94 Y HN 0.300 nan 8.280 nan 0.000 0.468 95 F N 1.105 121.395 119.950 0.567 0.000 2.581 95 F HA 0.537 5.066 4.527 0.002 0.000 0.311 95 F C -0.262 175.776 175.800 0.397 0.000 1.113 95 F CA -1.278 57.008 58.000 0.476 0.000 0.935 95 F CB 1.301 40.609 39.000 0.513 0.000 1.232 95 F HN 0.657 nan 8.300 nan 0.000 0.445 96 c N 1.494 120.249 118.600 0.259 0.000 2.335 96 c HA 1.011 5.583 4.570 0.003 0.000 0.363 96 c C -0.158 173.808 174.090 -0.206 0.000 1.198 96 c CA -0.400 55.671 56.329 -0.430 0.000 2.279 96 c CB 0.578 42.444 42.510 -1.073 0.000 2.334 96 c HN 1.157 nan 8.230 nan 0.000 0.559 97 A N 1.214 123.830 122.820 -0.340 0.000 2.604 97 A HA 0.791 5.113 4.320 0.003 0.000 0.295 97 A C -0.574 176.879 177.584 -0.219 0.000 1.067 97 A CA -0.099 51.708 52.037 -0.384 0.000 0.683 97 A CB 1.417 19.920 19.000 -0.828 0.000 1.281 97 A HN 1.332 nan 8.150 nan 0.000 0.407 98 T N 0.011 114.434 114.554 -0.219 0.000 2.924 98 T HA 0.738 5.090 4.350 0.003 0.000 0.291 98 T C -0.723 173.895 174.700 -0.136 0.000 1.045 98 T CA 0.182 62.230 62.100 -0.087 0.000 1.015 98 T CB 1.268 70.099 68.868 -0.061 0.000 1.103 98 T HN 1.996 nan 8.240 nan 0.000 0.496 99 V N 0.844 120.720 119.914 -0.063 0.000 3.001 99 V HA 1.080 5.201 4.120 0.003 0.000 0.314 99 V C 0.175 176.239 176.094 -0.049 0.000 1.099 99 V CA -0.116 62.124 62.300 -0.099 0.000 0.989 99 V CB 1.411 33.159 31.823 -0.125 0.000 1.040 99 V HN 1.076 nan 8.190 nan 0.000 0.434 100 G N 1.078 109.844 108.800 -0.056 0.000 3.214 100 G HA2 0.595 4.556 3.960 0.003 0.000 0.188 100 G HA3 0.595 4.556 3.960 0.003 0.000 0.188 100 G C -0.752 174.125 174.900 -0.037 0.000 1.126 100 G CA -0.197 44.881 45.100 -0.036 0.000 0.796 100 G HN 1.016 nan 8.290 nan 0.000 0.631 101 S N 1.724 117.405 115.700 -0.031 0.000 2.269 101 S HA 0.415 4.887 4.470 0.003 0.000 0.194 101 S C -1.707 172.874 174.600 -0.031 0.000 1.547 101 S CA -0.708 57.474 58.200 -0.030 0.000 1.186 101 S CB 1.438 64.624 63.200 -0.023 0.000 1.069 101 S HN 0.485 nan 8.310 nan 0.000 0.473 102 P HA 0.219 nan 4.420 nan 0.000 0.238 102 P C -0.153 177.111 177.300 -0.060 0.000 1.183 102 P CA -0.204 62.867 63.100 -0.049 0.000 0.813 102 P CB 0.069 31.739 31.700 -0.049 0.000 0.944 103 K N 0.750 121.119 120.400 -0.051 0.000 2.391 103 K HA -0.187 4.134 4.320 0.003 0.000 0.246 103 K C -0.301 176.251 176.600 -0.080 0.000 1.053 103 K CA 0.842 57.097 56.287 -0.053 0.000 1.119 103 K CB -0.732 31.744 32.500 -0.041 0.000 0.738 103 K HN 0.200 nan 8.250 nan 0.000 0.458 104 M N 4.537 124.087 119.600 -0.084 0.000 2.383 104 M HA 0.510 4.992 4.480 0.003 0.000 0.325 104 M C -1.368 174.872 176.300 -0.101 0.000 1.092 104 M CA -0.906 54.311 55.300 -0.140 0.000 0.961 104 M CB 1.546 34.057 32.600 -0.148 0.000 1.672 104 M HN 0.242 nan 8.290 nan 0.000 0.438 105 V N 4.511 124.321 119.914 -0.172 0.000 2.638 105 V HA 0.514 4.635 4.120 0.003 0.000 0.306 105 V C -1.159 174.817 176.094 -0.197 0.000 1.052 105 V CA -0.678 61.574 62.300 -0.081 0.000 0.885 105 V CB 1.898 33.696 31.823 -0.042 0.000 0.999 105 V HN 0.685 nan 8.190 nan 0.000 0.424 106 F N 1.902 121.814 119.950 -0.064 0.000 2.399 106 F HA 0.690 5.218 4.527 0.003 0.000 0.334 106 F C 1.235 177.070 175.800 0.058 0.000 1.097 106 F CA -0.246 57.740 58.000 -0.024 0.000 1.076 106 F CB 1.376 40.309 39.000 -0.111 0.000 1.162 106 F HN 0.640 nan 8.300 nan 0.000 0.495 107 G N 1.147 110.101 108.800 0.256 0.000 2.630 107 G HA2 0.334 4.296 3.960 0.003 0.000 0.236 107 G HA3 0.334 4.296 3.960 0.003 0.000 0.236 107 G C 0.181 175.320 174.900 0.398 0.000 1.248 107 G CA -0.365 44.886 45.100 0.253 0.000 0.844 107 G HN 0.778 nan 8.290 nan 0.000 0.588 108 T N -0.745 113.969 114.554 0.267 0.000 2.701 108 T HA 0.465 4.817 4.350 0.003 0.000 0.303 108 T C 1.132 175.989 174.700 0.262 0.000 1.030 108 T CA 0.039 62.301 62.100 0.271 0.000 1.010 108 T CB 0.730 69.696 68.868 0.162 0.000 1.007 108 T HN 0.904 nan 8.240 nan 0.000 0.532 109 G N -0.222 108.690 108.800 0.186 0.000 2.594 109 G HA2 0.464 4.426 3.960 0.003 0.000 0.243 109 G HA3 0.464 4.426 3.960 0.003 0.000 0.243 109 G C -0.512 174.396 174.900 0.013 0.000 1.229 109 G CA -0.632 44.407 45.100 -0.103 0.000 0.843 109 G HN 0.840 nan 8.290 nan 0.000 0.578 110 T N 1.035 115.568 114.554 -0.036 0.000 2.791 110 T HA 0.291 4.643 4.350 0.003 0.000 0.288 110 T C 0.114 174.811 174.700 -0.004 0.000 0.999 110 T CA -0.483 61.634 62.100 0.029 0.000 0.952 110 T CB 1.158 70.044 68.868 0.030 0.000 0.938 110 T HN 0.452 nan 8.240 nan 0.000 0.444 111 K N 4.199 124.516 120.400 -0.138 0.000 2.231 111 K HA 0.326 4.648 4.320 0.003 0.000 0.275 111 K C -0.567 175.882 176.600 -0.253 0.000 1.105 111 K CA -0.660 55.341 56.287 -0.476 0.000 0.931 111 K CB 0.157 32.201 32.500 -0.761 0.000 1.296 111 K HN 0.376 nan 8.250 nan 0.000 0.446 112 L N 3.855 124.989 121.223 -0.148 0.000 2.276 112 L HA 0.316 4.657 4.340 0.003 0.000 0.286 112 L C -0.852 175.960 176.870 -0.096 0.000 1.061 112 L CA 0.502 55.276 54.840 -0.110 0.000 0.807 112 L CB 1.569 43.549 42.059 -0.133 0.000 1.177 112 L HN 0.443 nan 8.230 nan 0.000 0.429 113 T N 4.490 118.988 114.554 -0.094 0.000 2.841 113 T HA 0.638 4.989 4.350 0.003 0.000 0.283 113 T C -0.879 173.789 174.700 -0.053 0.000 1.000 113 T CA -0.438 61.620 62.100 -0.070 0.000 0.977 113 T CB 1.660 70.483 68.868 -0.076 0.000 0.979 113 T HN 0.349 nan 8.240 nan 0.000 0.446 114 V N 3.714 123.607 119.914 -0.035 0.000 2.487 114 V HA 0.657 4.779 4.120 0.003 0.000 0.298 114 V C -0.328 175.756 176.094 -0.017 0.000 1.028 114 V CA -0.654 61.630 62.300 -0.026 0.000 0.860 114 V CB 1.627 33.440 31.823 -0.017 0.000 0.991 114 V HN 0.734 nan 8.190 nan 0.000 0.427 115 V N 2.760 122.665 119.914 -0.015 0.000 3.001 115 V HA 0.536 4.657 4.120 0.003 0.000 0.314 115 V C -0.384 175.709 176.094 -0.002 0.000 1.099 115 V CA -0.947 61.346 62.300 -0.012 0.000 0.989 115 V CB 2.311 34.122 31.823 -0.019 0.000 1.040 115 V HN 0.820 nan 8.190 nan 0.000 0.434 116 D N 0.369 120.769 120.400 0.000 0.000 2.411 116 D HA 0.576 5.217 4.640 0.003 0.000 0.251 116 D C 0.042 176.343 176.300 0.002 0.000 1.201 116 D CA 0.062 54.066 54.000 0.007 0.000 0.996 116 D CB 1.766 42.569 40.800 0.005 0.000 1.101 116 D HN 0.345 nan 8.370 nan 0.000 0.504 117 V N 0.000 119.918 119.914 0.007 0.000 2.409 117 V HA 0.000 4.122 4.120 0.003 0.000 0.244 117 V CA 0.000 62.300 62.300 0.001 0.000 1.235 117 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 117 V HN 0.000 nan 8.190 nan 0.000 0.556